# ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level PUA PUA 'ADENYLATE-3"-PHOSPHATE-[[2"-DEOXY-UR' non-polymer 77 50 M PUB PUB 'PHYCOUROBILIN ' non-polymer 85 43 M PUR PUR 'PURINE RIBOSIDE ' non-polymer 31 18 M PUT PUT '1,4-DIAMINOBUTANE ' non-polymer 18 6 M PVA PVA '1-AMINO-2-METHYL-PROPYLPHOSPHONIC AC' non-polymer 21 9 M PVB PVB 'PURVALANOL ' non-polymer 55 30 M PVL PVL 'PYRUVOYL GROUP ' non-polymer 8 5 M PXA PXA '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer 33 22 M PXF PXF '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer 34 23 M PXG PXG '3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZ' non-polymer 42 25 M PXY PXY 'PARA-XYLENE ' non-polymer 18 8 M PY2 PY2 '3-(MERCAPTOMETHYLENE)PYRIDINE ' non-polymer 15 8 M PYA PYA '3-(1,10-PHENANTHROL-2-YL)-L-ALANINE ' non-polymer 33 20 M PYM PYM 'PYRUVAMIDE ' non-polymer 11 6 M PYS PYS '2-PYRIDINETHIOL ' non-polymer 12 7 M PYX PYX 'S-[S-THIOPYRIDOXAMINYL]CYSTEINE ' non-polymer 36 19 M PYZ PYZ '4-IODOPYRAZOLE ' non-polymer 9 6 M PZQ PZQ 'PRAZIQUANTEL ' non-polymer 47 23 M Q82 Q82 '{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer 82 44 M QNC QNC '2-CARBONYLQUINOLINE ' non-polymer 19 12 M QND QND 'QUINALDIC ACID ' non-polymer 20 13 M QSI QSI '5"-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADE' non-polymer 54 32 M QUE QUE '3,5,7,3",4"-PENTAHYDROXYFLAVONE ' non-polymer 32 22 M QUI QUI '2-CARBOXYQUINOXALINE ' non-polymer 19 13 M QUO QUO '2-AMINO-7-DEAZA-(2",3"-DIHYDROXY-C ' non-polymer 59 33 M R R '2"-DEOXY-N6-(R)STYRENE OXIDE ADENOSI' non-polymer 53 31 M R12 R12 '9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,' non-polymer 46 22 M R13 R13 '3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,' non-polymer 55 25 M R1P R1P 'RIBOSE-1-PHOSPHATE ' non-polymer 25 14 M R56 R56 '5-OXO-6-PHENYLMETHANESULFONYLAMINO-H' non-polymer 59 31 M RA2 RA2 '1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL' non-polymer 51 25 M RAD RAD 'C49-METHYL RAPAMYCIN ' non-polymer 147 66 M RAI RAI '1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5"' non-polymer 41 23 M RAL RAL 'RALOXIFENE ' non-polymer 61 34 M RAP RAP 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG ' non-polymer 144 65 M RBF RBF 'RIBOFLAVINE ' non-polymer 47 27 M RBU RBU 'BIS(2,2"-BIPYRIDINE)-2-IMIDAZOL ' non-polymer 50 30 M RCO RCO 'RESORCINOL ' non-polymer 14 8 M RDC RDC 'RADICICOL ' non-polymer 42 25 M RE9 RE9 '6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIME' non-polymer 50 22 M RFL RFL '8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-AD' non-polymer 91 55 M RG1 RG1 'RHODOPIN GLUCOSIDE ' non-polymer 118 52 M RGS RGS '4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTY' non-polymer 72 40 M RHA RHA '6-DEOXY-MANNOSE-1'-PHOSPHATE ' non-polymer 28 15 M RHD RHD 'RHODIUM HEXAMINE ION ' non-polymer 25 7 M RHS RHS '3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TER' non-polymer 43 17 M RIA RIA '2"-O-[(5"-PHOSPHO)RIBOSYL]ADENOSINE-' non-polymer 59 36 M RIC RIC 'MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-' non-polymer 43 24 M RIN RIN '3-AMINO-AZACYCLOTRIDECAN-2-ONE ' non-polymer 39 15 M RIT RIT 'RITONAVIR ' non-polymer 98 50 M RMN RMN '(R)-MANDELIC ACID ' non-polymer 19 11 M RNG RNG '(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2' non-polymer 31 16 M RO2 RO2 '3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H' non-polymer 55 32 M RO4 RO4 '[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-' non-polymer 63 28 M RON RON 'NORVALINE ' non-polymer 19 8 M RPD RPD '5"-PHOSPHAT ' non-polymer 52 30 M RPH RPH '6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALD' non-polymer 27 12 M RPL RPL '5"-PHOSPHAT ' non-polymer 52 30 M RPX RPX 'C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSA' non-polymer 143 66 M RRS RRS 'N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-' non-polymer 69 33 M RS1 RS1 '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer 48 28 M RS2 RS2 'N-HYDROXY-2-[4-(4-PHENOXY-BENZENESUL' non-polymer 48 27 M RS7 RS7 '3-(2-OCTYLPHENYL)PROPANOIC ACID ' non-polymer 45 19 M RSS RSS '5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO' non-polymer 67 32 M RUB RUB 'RIBULOSE-1,5-DIPHOSPHATE ' non-polymer 30 18 M RUN RUN '2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLO' non-polymer 93 47 M RWJ RWJ '[1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUAN' non-polymer 52 27 M S27 S27 'N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-' non-polymer 53 26 M S4U S4U '4-THIOURIDINE-5"-PHOSPHATE ' non-polymer 34 21 M S57 S57 '1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEX' non-polymer 42 21 M S58 S58 '1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHY' non-polymer 37 26 M S5H S5H '5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCI' non-polymer 68 30 M S80 S80 'N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-IS' non-polymer 66 29 M SAA SAA '(S)-ATROLACTIC ACID ' non-polymer 22 12 M SAB SAB '4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BEN' non-polymer 35 18 M SAD SAD 'BETA-METHYLENE-SELENAZOLE-4-CARBOXYA' non-polymer 70 43 M SAE SAE 'SELENAZOLE-4-CARBOXYAMIDE-ADENINE DI' non-polymer 68 43 M SAL SAL '2-HYDROXYBENZOIC ACID ' non-polymer 16 10 M SAN SAN 'SULFANILAMIDE ' non-polymer 19 11 M SAP SAP 'MONOTHIOPHOSPHAT ' non-polymer 47 31 M SAS SAS '2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)S' non-polymer 42 28 M SB1 SB1 '(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2' non-polymer 70 31 M SB2 SB2 '4-[5-(4-FLUORO-PHENYL)-2-(4-METHANES' non-polymer 43 27 M SB3 SB3 '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHY' non-polymer 68 33 M SB4 SB4 '4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)' non-polymer 44 25 M SB5 SB5 '4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL' non-polymer 39 23 M SB6 SB6 '4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLME' non-polymer 38 22 M SBA SBA 'CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCI' non-polymer 65 29 M SBD SBD 'D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ' non-polymer 48 26 M SBI SBI 'SORBINIL ' non-polymer 26 17 M SBL SBL 'L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ' non-polymer 48 26 M SBT SBT '2-BUTANOL ' non-polymer 15 5 M SBU SBU 'SEC-BUTYL GROUP ' non-polymer 13 4 M SBX SBX '1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,' non-polymer 74 33 M SC4 SC4 '1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHY' non-polymer 44 27 M SCA SCA 'SUCCINYL-COENZYME A ' non-polymer 95 55 M SCC SCC 'THIOETHYL GROUP ' non-polymer 8 3 M SCD SCD 'SUCCINYL(CARBADETHIA)-COENZYME A ' non-polymer 97 55 M SCH SCH 'S-METHYL THIOCYSTEINE GROUP ' non-polymer 18 9 M SCI SCI 'L-THIOCITRULLINE ' non-polymer 25 12 M SCP SCP '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 38 22 M SCR SCR 'SUCROSE OCTASULFATE ' non-polymer 77 55 M SCS SCS 'S,S-ETHYLTHIOCYSTEINE ' non-polymer 20 9 M SD8 SD8 '2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIP' non-polymer 46 26 M SDK SDK '1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]' non-polymer 84 42 M SDZ SDZ '1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY' non-polymer 62 29 M SE4 SE4 'SELENATE ION ' non-polymer 5 5 M SEA SEA 'THIOETHYLAMINE ' non-polymer 11 4 M SEB SEB 'O-BENZYLSULFONYL-SERINE ' non-polymer 30 17 M SEC SEC '2-AMINO-3-SELENINO-PROPIONIC ACID ' non-polymer 16 9 M SEG SEG 'HYDROXYALANINE ' non-polymer 14 7 M SEM SEM '3-AMINO-4-OXYBENZYL-2-BUTANONE ' non-polymer 29 14 M SEO SEO '2-MERCAPTOETHANOL ' non-polymer 10 4 M SES SES '2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE ' non-polymer 31 13 M SET SET 'AMINOSERINE ' non-polymer 15 7 M SEU SEU 'S-ETHYLISOTHIOUREA ' non-polymer 14 6 M SFG SFG 'ADENOSYL-ORNITHINE ' non-polymer 50 27 M SFN SFN 'SULFONATE GROUP ' non-polymer 4 4 M SFO SFO 'SULFO GROUP ' non-polymer 5 4 M SGA SGA 'O3-SULFONYLGALACTOSE ' non-polymer 28 16 M SGC SGC '4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE ' non-polymer 24 12 M SGL SGL '1-HYDROXY-1-THIO-GLYCEROL ' non-polymer 15 7 M SGM SGM 'MONOTHIOGLYCEROL ' non-polymer 14 6 M SGP SGP 'GUANOSINE-2",3"-CYCLOPHOSPHOROTHIOAT' non-polymer 35 23 M SHA SHA 'SALICYLHYDROXAMIC ACID ' non-polymer 18 11 M SHC SHC 'S-HEXYLCYSTEINE ' non-polymer 32 13 M SHH SHH 'OCTANEDIOIC ACID HYDROXYAMIDE PHENYL' non-polymer 39 19 M SHP SHP '(4-HYDROXYMALTOSEPHENYL)GLYCINE ' non-polymer 63 34 M SIF SIF '3-TRIMETHYLSILYLSUCCINIC ACID ' non-polymer 26 12 M SIG SIG 'STIGMATELLIN ' non-polymer 77 35 M SIH SIH 'PROGESTERONE-11-ALPHA-OL-HEMISUCCINA' non-polymer 65 31 M SKD SKD '2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL' non-polymer 37 20 M SLE SLE '2-(THIOMETHYLENE)-4-METHYLPENTANOIC ' non-polymer 24 10 M SLZ SLZ 'L-THIALYSINE ' non-polymer 22 10 M SMA SMA 'STIGMATELLIN A ' non-polymer 79 37 M SMC SMC 'S-METHYLCYSTEINE ' non-polymer 17 8 M SME SME 'METHIONINE SULFOXIDE ' non-polymer 21 10 M SMN SMN '(S)-MANDELIC ACID ' non-polymer 19 11 M SN6 SN6 '1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLI' non-polymer 62 35 M SN7 SN7 '4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOL' non-polymer 66 37 M SNC SNC 'S-NITROSO-CYSTEINE ' non-polymer 15 9 M SNN SNN '3-AMINOSUCCINIMIDE ' non-polymer 14 8 M SOA SOA 'ISATOIC ANHYDRIDE ' non-polymer 18 9 M SOC SOC 'DIOXYSELENOCYSTEINE ' non-polymer 15 9 M SOM SOM 'METHYL PHOSPHINIC ACID ' non-polymer 9 4 M SOT SOT 'N-SULFONYLMORPHOLINE ' non-polymer 17 9 M SPA SPA 'THIOPHENEACETIC ACID ' non-polymer 15 9 M SPD SPD 'SPERMIDINE ' non-polymer 29 10 M SPE SPE 'THERMINE ' non-polymer 37 13 M SPG SPG 'GUANOSIN ' non-polymer 42 27 M SPN SPN 'SPEROIDENONE ' non-polymer 113 43 M SPO SPO 'SPHEROIDENE ' non-polymer 102 42 M SPP SPP '(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-' non-polymer 60 32 M SPY SPY 'PYRIDINYLSULFONYL ' non-polymer 13 9 M SQU SQU '2,10,23-TRIMETHYL-TETRACOSANE ' non-polymer 83 27 M SRB SRB 'L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORO' non-polymer 37 20 M SRD SRD 'D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORO' non-polymer 37 20 M SRS SRS '4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO' non-polymer 72 33 M SSA SSA '5"-O-(N-(L-SERYL)-SULFAMOYL)ADENOSIN' non-polymer 48 29 M SSB SSB '3-BUTYLTHIOLANE 1-OXIDE ' non-polymer 26 10 M SSP SSP 'DITHIOBIS-(PROPANE) ' non-polymer 22 8 M ST1 ST1 '4-(ACETYLAMINO)-3-HYDROXY-5-NITROBEN' non-polymer 25 17 M ST2 ST2 '4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBEN' non-polymer 25 15 M ST3 ST3 '4-(ACETYLAMINO)-3-AMINO BENZOIC ACID' non-polymer 24 14 M ST4 ST4 '4-(ACETYLAMINO)-3-GUANIDINOBENZOIC A' non-polymer 31 17 M ST5 ST5 '4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AM' non-polymer 30 18 M ST6 ST6 '4-(ACETYLAMINO)-3-[(AMINOACETYL)AMIN' non-polymer 32 18 M STB STB '4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUT' non-polymer 39 20 M STE STE 'STEARIC ACID ' non-polymer 56 20 M STG STG 'ESTRIOL 3-(B-D-GLUCURONIDE) ' non-polymer 65 33 M STL STL 'RESVERATROL ' non-polymer 29 17 M STO STO 'STAUROSPORINE ' non-polymer 61 35 M STP STP '5"-O-(1-THIOTRIPHOSPHATE ' non-polymer 46 30 M STR STR 'PROGESTERONE ' non-polymer 53 23 M STU STU 'STAUROSPORINE ' non-polymer 61 35 M STY STY 'TYROSINE-O-SULPHONIC ACID ' non-polymer 28 17 M SU1 SU1 '3-[(3-(2-CARBOXETHYL)-4-METHYLPYRROL' non-polymer 44 22 M SU2 SU2 '3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYL' non-polymer 46 25 M SVA SVA 'SERINE VANADATE ' non-polymer 19 12 M SX SX 'SULFUR OXIDE ' non-polymer 2 2 M T16 T16 'BOROLOG2 ' non-polymer 67 35 M T19 T19 'PHENYLMETHYLENECARBOXY-(METHYLENEAMI' non-polymer 76 42 M T29 T29 'TRI166 (BIFUNCTIONAL BORONATE INHIBI' non-polymer 68 34 M T3 T3 '3,5,3"TRIIODOTHYRONINE ' non-polymer 35 23 M T33 T33 '3,3"-DEIODO-THYROXINE ' non-polymer 35 22 M T3P T3P 'THYMIDINE-3"-PHOSPHAT ' non-polymer 36 21 M T42 T42 'MORPHOLINO-DIPHENYLALANINE-METHOXYPR' non-polymer 81 42 M T44 T44 '3,5,3",5"-TETRAIODO-L-THYRONINE ' non-polymer 35 24 M T5A T5A 'P1-(5"-ADENOSYL)P5-(5"-THYMIDYL)PENT' non-polymer 85 55 M T6A T6A 'N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)' non-polymer 54 33 M T6P T6P 'TREHALOSE-6-PHOSPHATE ' non-polymer 50 27 M T80 T80 'METHYLPENTA(OXYETHYL) HEPTADECANOATE' non-polymer 94 36 M TAA TAA 'MONO-[2-(2,2-DICHLOR ' non-polymer 58 37 M TAC TAC 'TETRACYCLINE ' non-polymer 56 32 M TAD TAD 'BETA-METHYLENE-THIAZOLE-4-CARBOXYAMI' non-polymer 70 43 M TAF TAF 'THYMINE-5"-PHOSPHAT ' non-polymer 36 22 M TAM TAM 'TRIS(HYDROXYETHYL)AMINOMETHANE ' non-polymer 28 11 M TAP TAP '7-THIONICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer 76 48 M TAR TAR 'TARTARIC ACID ' non-polymer 16 10 M TB9 TB9 '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 M TBG TBG 'T-BUTYL GLYCINE ' non-polymer 22 9 M TBM TBM '4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer 36 15 M TBO TBO '5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_PUA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PUA PA P . 0.000 PUA O1A O . 0.000 PUA O2A O . 0.000 PUA O5* O . 0.000 PUA PB P . 0.000 PUA O1B O . 0.000 PUA O2B O . 0.000 PUA O3A O . 0.000 PUA PG P . 0.000 PUA O1G O . 0.000 PUA O2G O . 0.000 PUA O3G O . 0.000 PUA N9A N . 0.000 PUA C4A C . 0.000 PUA N3A N . 0.000 PUA C2A C . 0.000 PUA N1A N . 0.000 PUA C6A C . 0.000 PUA N6A N . 0.000 PUA C5A C . 0.000 PUA N7A N . 0.000 PUA C8A C . 0.000 PUA C5* C . 0.000 PUA C4* C . 0.000 PUA O4* O . 0.000 PUA C1* C . 0.000 PUA C2* C . 0.000 PUA O2* O . 0.000 PUA C3* C . 0.000 PUA O3* O . 0.000 PUA O5 O . 0.000 PUA C5 C . 0.000 PUA C4 C . 0.000 PUA O4 O . 0.000 PUA C1 C . 0.000 PUA C2 C . 0.000 PUA C3 C . 0.000 PUA O3 O . 0.000 PUA PD P . 0.000 PUA O1D O . 0.000 PUA O2D O . 0.000 PUA O3D O . 0.000 PUA N1U N . 0.000 PUA C6U C . 0.000 PUA C2U C . 0.000 PUA O2U O . 0.000 PUA N3U N . 0.000 PUA C4U C . 0.000 PUA O4U O . 0.000 PUA C5U C . 0.000 PUA HD1 H . 0.000 PUA HD2 H . 0.000 PUA H51 H . 0.000 PUA H52 H . 0.000 PUA H4 H . 0.000 PUA H3 H . 0.000 PUA H21 H . 0.000 PUA H22 H . 0.000 PUA H1 H . 0.000 PUA H6U H . 0.000 PUA H5U H . 0.000 PUA H3U H . 0.000 PUA H1B H . 0.000 PUA H1A H . 0.000 PUA H5*1 H . 0.000 PUA H5*2 H . 0.000 PUA H4* H . 0.000 PUA H3* H . 0.000 PUA H2* H . 0.000 PUA HO2* H . 0.000 PUA H1* H . 0.000 PUA H1G H . 0.000 PUA H2G H . 0.000 PUA H2A H . 0.000 PUA H6A1 H . 0.000 PUA H6A2 H . 0.000 PUA H8A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PUA PA O1A single PUA PA O2A double PUA PA O5* single PUA PA O3A single PUA O1A H1A single PUA O5* C5* single PUA PB O1B single PUA PB O2B double PUA PB O3A single PUA PB O3 single PUA O1B H1B single PUA PG O1G single PUA PG O2G single PUA PG O3G double PUA PG O3* single PUA O1G H1G single PUA O2G H2G single PUA N9A C4A single PUA N9A C8A single PUA N9A C1* single PUA C4A N3A single PUA C4A C5A double PUA N3A C2A double PUA C2A N1A single PUA C2A H2A single PUA N1A C6A double PUA C6A N6A single PUA C6A C5A single PUA N6A H6A1 single PUA N6A H6A2 single PUA C5A N7A single PUA N7A C8A double PUA C8A H8A single PUA C5* C4* single PUA C5* H5*1 single PUA C5* H5*2 single PUA C4* O4* single PUA C4* C3* single PUA C4* H4* single PUA O4* C1* single PUA C1* C2* single PUA C1* H1* single PUA C2* O2* single PUA C2* C3* single PUA C2* H2* single PUA O2* HO2* single PUA C3* O3* single PUA C3* H3* single PUA O5 C5 single PUA O5 PD single PUA C5 C4 single PUA C5 H51 single PUA C5 H52 single PUA C4 O4 single PUA C4 C3 single PUA C4 H4 single PUA O4 C1 single PUA C1 C2 single PUA C1 N1U single PUA C1 H1 single PUA C2 C3 single PUA C2 H21 single PUA C2 H22 single PUA C3 O3 single PUA C3 H3 single PUA PD O1D single PUA PD O2D single PUA PD O3D double PUA O1D HD1 single PUA O2D HD2 single PUA N1U C6U single PUA N1U C2U single PUA C6U C5U double PUA C6U H6U single PUA C2U O2U double PUA C2U N3U single PUA N3U C4U single PUA N3U H3U single PUA C4U O4U double PUA C4U C5U single PUA C5U H5U single # data_comp_PUB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PUB CHC C . 0.000 PUB NC N . 0.000 PUB C1C C . 0.000 PUB C2C C . 0.000 PUB C3C C . 0.000 PUB C4C C . 0.000 PUB CMC C . 0.000 PUB CAC C . 0.000 PUB CBC C . 0.000 PUB CGC C . 0.000 PUB O1C O . 0.000 PUB O2C O . 0.000 PUB ND N . 0.000 PUB C1D C . 0.000 PUB C2D C . 0.000 PUB C3D C . 0.000 PUB C4D C . 0.000 PUB CMD C . 0.000 PUB CBD C . 0.000 PUB OD O . 0.000 PUB NA N . 0.000 PUB C1A C . 0.000 PUB C2A C . 0.000 PUB C3A C . 0.000 PUB C4A C . 0.000 PUB CMA C . 0.000 PUB CBA C . 0.000 PUB OA O . 0.000 PUB CHA C . 0.000 PUB CAA C . 0.000 PUB CAD C . 0.000 PUB NB N . 0.000 PUB C1B C . 0.000 PUB C2B C . 0.000 PUB C3B C . 0.000 PUB C4B C . 0.000 PUB CHB C . 0.000 PUB CMB C . 0.000 PUB CAB C . 0.000 PUB CBB C . 0.000 PUB CGB C . 0.000 PUB O1B O . 0.000 PUB O2B O . 0.000 PUB HND H . 0.000 PUB HNA H . 0.000 PUB HNB H . 0.000 PUB HMA1 H . 0.000 PUB HMA2 H . 0.000 PUB HMA3 H . 0.000 PUB H4A1 H . 0.000 PUB HAA1 H . 0.000 PUB HAA2 H . 0.000 PUB HBA1 H . 0.000 PUB HBA2 H . 0.000 PUB HBA3 H . 0.000 PUB HHA1 H . 0.000 PUB HHA2 H . 0.000 PUB HMB1 H . 0.000 PUB HMB2 H . 0.000 PUB HMB3 H . 0.000 PUB HAB1 H . 0.000 PUB HAB2 H . 0.000 PUB HBB1 H . 0.000 PUB HBB2 H . 0.000 PUB HHB1 H . 0.000 PUB HAC1 H . 0.000 PUB HAC2 H . 0.000 PUB HBC1 H . 0.000 PUB HBC2 H . 0.000 PUB HOC2 H . 0.000 PUB HMC1 H . 0.000 PUB HMC2 H . 0.000 PUB HMC3 H . 0.000 PUB HHC1 H . 0.000 PUB HHC2 H . 0.000 PUB H1D1 H . 0.000 PUB HMD1 H . 0.000 PUB HMD2 H . 0.000 PUB HMD3 H . 0.000 PUB HAD1 H . 0.000 PUB HAD2 H . 0.000 PUB HBD1 H . 0.000 PUB HBD2 H . 0.000 PUB HBD3 H . 0.000 PUB HOB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PUB CHC C4C single PUB CHC C1D single PUB CHC HHC1 single PUB CHC HHC2 single PUB NC C1C single PUB NC C4C double PUB C1C C2C single PUB C1C CHB double PUB C2C C3C double PUB C2C CAC single PUB C3C C4C single PUB C3C CMC single PUB CMC HMC1 single PUB CMC HMC2 single PUB CMC HMC3 single PUB CAC CBC single PUB CAC HAC1 single PUB CAC HAC2 single PUB CBC CGC single PUB CBC HBC1 single PUB CBC HBC2 single PUB CGC O1C double PUB CGC O2C single PUB O2C HOC2 single PUB ND HND single PUB ND C1D single PUB ND C4D single PUB C1D C2D single PUB C1D H1D1 single PUB C2D C3D double PUB C2D CMD single PUB C3D C4D single PUB C3D CAD single PUB C4D OD double PUB CMD HMD1 single PUB CMD HMD2 single PUB CMD HMD3 single PUB CBD CAD single PUB CBD HBD1 single PUB CBD HBD2 single PUB CBD HBD3 single PUB NA HNA single PUB NA C1A single PUB NA C4A single PUB C1A C2A single PUB C1A OA double PUB C2A C3A double PUB C2A CMA single PUB C3A C4A single PUB C3A CAA single PUB C4A CHA single PUB C4A H4A1 single PUB CMA HMA1 single PUB CMA HMA2 single PUB CMA HMA3 single PUB CBA CAA single PUB CBA HBA1 single PUB CBA HBA2 single PUB CBA HBA3 single PUB CHA C1B single PUB CHA HHA1 single PUB CHA HHA2 single PUB CAA HAA1 single PUB CAA HAA2 single PUB CAD HAD1 single PUB CAD HAD2 single PUB NB HNB single PUB NB C1B single PUB NB C4B single PUB C1B C2B double PUB C2B C3B single PUB C2B CMB single PUB C3B C4B double PUB C3B CAB single PUB C4B CHB single PUB CHB HHB1 single PUB CMB HMB1 single PUB CMB HMB2 single PUB CMB HMB3 single PUB CAB CBB single PUB CAB HAB1 single PUB CAB HAB2 single PUB CBB CGB single PUB CBB HBB1 single PUB CBB HBB2 single PUB CGB O1B double PUB CGB O2B single PUB O2B HOB2 single # data_comp_PUR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PUR N1 N . 0.000 PUR C2 C . 0.000 PUR N3 N . 0.000 PUR C4 C . 0.000 PUR C5 C . 0.000 PUR C6 C . 0.000 PUR N7 N . 1.000 PUR C8 C . 0.000 PUR N9 N . 0.000 PUR C1* C . 0.000 PUR C2* C . 0.000 PUR O2* O . 0.000 PUR C3* C . 0.000 PUR O3* O . 0.000 PUR C4* C . 0.000 PUR O4* O . 0.000 PUR C5* C . 0.000 PUR O5* O . 0.000 PUR H2 H . 0.000 PUR H6 H . 0.000 PUR HN7 H . 0.000 PUR H8 H . 0.000 PUR H1* H . 0.000 PUR H2* H . 0.000 PUR HO2* H . 0.000 PUR H3* H . 0.000 PUR HO3* H . 0.000 PUR H4* H . 0.000 PUR H5*1 H . 0.000 PUR H5*2 H . 0.000 PUR HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PUR N1 C2 single PUR N1 C6 double PUR C2 N3 double PUR C2 H2 single PUR N3 C4 single PUR C4 C5 double PUR C4 N9 single PUR C5 C6 single PUR C5 N7 single PUR C6 H6 single PUR N7 C8 double PUR N7 HN7 single PUR C8 N9 single PUR C8 H8 single PUR N9 C1* single PUR C1* C2* single PUR C1* O4* single PUR C1* H1* single PUR C2* C3* single PUR C2* O2* single PUR C2* H2* single PUR O2* HO2* single PUR C3* C4* single PUR C3* O3* single PUR C3* H3* single PUR O3* HO3* single PUR C4* C5* single PUR C4* O4* single PUR C4* H4* single PUR C5* O5* single PUR C5* H5*1 single PUR C5* H5*2 single PUR O5* HO5* single # data_comp_PUT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PUT N2 N . 0.000 PUT C4 C . 0.000 PUT C3 C . 0.000 PUT C2 C . 0.000 PUT C1 C . 0.000 PUT N1 N . 0.000 PUT HN21 H . 0.000 PUT HN22 H . 0.000 PUT H41 H . 0.000 PUT H42 H . 0.000 PUT H31 H . 0.000 PUT H32 H . 0.000 PUT H21 H . 0.000 PUT H22 H . 0.000 PUT H11 H . 0.000 PUT H12 H . 0.000 PUT HN11 H . 0.000 PUT HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PUT N2 C4 single PUT N2 HN21 single PUT N2 HN22 single PUT C4 C3 single PUT C4 H41 single PUT C4 H42 single PUT C3 C2 single PUT C3 H31 single PUT C3 H32 single PUT C2 C1 single PUT C2 H21 single PUT C2 H22 single PUT C1 N1 single PUT C1 H11 single PUT C1 H12 single PUT N1 HN11 single PUT N1 HN12 single # data_comp_PVA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PVA C1 C . 0.000 PVA C2 C . 0.000 PVA C3 C . 0.000 PVA CM C . 0.000 PVA N N . 0.000 PVA P P . 0.000 PVA O1P O . 0.000 PVA O2P O . 0.000 PVA O3P O . 0.000 PVA H1 H . 0.000 PVA H2 H . 0.000 PVA H31 H . 0.000 PVA H32 H . 0.000 PVA H33 H . 0.000 PVA HM1 H . 0.000 PVA HM2 H . 0.000 PVA HM3 H . 0.000 PVA HN1 H . 0.000 PVA HN2 H . 0.000 PVA HOP2 H . 0.000 PVA HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PVA C1 C2 single PVA C1 P single PVA C1 N single PVA C1 H1 single PVA C2 C3 single PVA C2 CM single PVA C2 H2 single PVA C3 H31 single PVA C3 H32 single PVA C3 H33 single PVA CM HM1 single PVA CM HM2 single PVA CM HM3 single PVA N HN1 single PVA N HN2 single PVA P O1P double PVA P O2P single PVA P O3P single PVA O2P HOP2 single PVA O3P HOP3 single # data_comp_PVB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PVB N1 N . 0.000 PVB C9 C . 0.000 PVB N9 N . 0.000 PVB C4 C . 0.000 PVB N3 N . 0.000 PVB C2 C . 0.000 PVB C6 C . 0.000 PVB C5 C . 0.000 PVB N7 N . 0.000 PVB C8 C . 0.000 PVB N6 N . 0.000 PVB C1A C . 0.000 PVB C2A C . 0.000 PVB C3A C . 0.000 PVB C4A C . 0.000 PVB C5A C . 0.000 PVB CL1 CL . 0.000 PVB C6A C . 0.000 PVB CX C . 0.000 PVB OX1 O . 0.000 PVB OX2 O . 0.000 PVB N2 N . 0.000 PVB C12 C . 0.000 PVB C13 C . 0.000 PVB C16 C . 0.000 PVB C14 C . 0.000 PVB C15 C . 0.000 PVB O1 O . 0.000 PVB C11 C . 0.000 PVB C10 C . 0.000 PVB H9 H . 0.000 PVB H8 H . 0.000 PVB HN6 H . 0.000 PVB HO1 H . 0.000 PVB HN2 H . 0.000 PVB H12 H . 0.000 PVB H13 H . 0.000 PVB H161 H . 0.000 PVB H162 H . 0.000 PVB H163 H . 0.000 PVB H141 H . 0.000 PVB H142 H . 0.000 PVB H143 H . 0.000 PVB H151 H . 0.000 PVB H152 H . 0.000 PVB HO H . 0.000 PVB H111 H . 0.000 PVB H112 H . 0.000 PVB H113 H . 0.000 PVB H101 H . 0.000 PVB H102 H . 0.000 PVB H103 H . 0.000 PVB H2A H . 0.000 PVB H3A H . 0.000 PVB H6A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PVB N1 C2 single PVB N1 C6 double PVB C9 N9 single PVB C9 C11 single PVB C9 C10 single PVB C9 H9 single PVB N9 C4 single PVB N9 C8 single PVB C4 N3 single PVB C4 C5 double PVB N3 C2 double PVB C2 N2 single PVB C6 C5 single PVB C6 N6 single PVB C5 N7 single PVB N7 C8 double PVB C8 H8 single PVB N6 C1A single PVB N6 HN6 single PVB C1A C2A double PVB C1A C6A single PVB C2A C3A single PVB C2A H2A single PVB C3A C4A double PVB C3A H3A single PVB C4A C5A single PVB C4A CX single PVB C5A CL1 single PVB C5A C6A double PVB C6A H6A single PVB CX OX1 single PVB CX OX2 double PVB OX1 HO1 single PVB N2 C12 single PVB N2 HN2 single PVB C12 C13 single PVB C12 C15 single PVB C12 H12 single PVB C13 C16 single PVB C13 C14 single PVB C13 H13 single PVB C16 H161 single PVB C16 H162 single PVB C16 H163 single PVB C14 H141 single PVB C14 H142 single PVB C14 H143 single PVB C15 O1 single PVB C15 H151 single PVB C15 H152 single PVB O1 HO single PVB C11 H111 single PVB C11 H112 single PVB C11 H113 single PVB C10 H101 single PVB C10 H102 single PVB C10 H103 single # data_comp_PVL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PVL O2 O . 0.000 PVL C2 C . 0.000 PVL C3 C . 0.000 PVL O3 O . 0.000 PVL C1 C . 0.000 PVL H11 H . 0.000 PVL H12 H . 0.000 PVL H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PVL O2 C2 double PVL C2 C3 single PVL C2 C1 single PVL C3 O3 double PVL C1 H11 single PVL C1 H12 single PVL C1 H13 single # data_comp_PXA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PXA C1 C . 0.000 PXA C C . 0.000 PXA O O . 0.000 PXA C2 C . 0.000 PXA N2 N . 0.000 PXA C3 C . 0.000 PXA O3 O . 0.000 PXA C4 C . 0.000 PXA O5 O . 0.000 PXA C6 C . 0.000 PXA C7 C . 0.000 PXA N8 N . 0.000 PXA C9 C . 0.000 PXA C* C . 0.000 PXA O* O . 0.000 PXA N10 N . 0.000 PXA C11 C . 0.000 PXA C12 C . 0.000 PXA C13 C . 0.000 PXA C14 C . 0.000 PXA C15 C . 0.000 PXA C16 C . 0.000 PXA H H . 0.000 PXA HN21 H . 0.000 PXA HN22 H . 0.000 PXA H7 H . 0.000 PXA H* H . 0.000 PXA H151 H . 0.000 PXA H152 H . 0.000 PXA H153 H . 0.000 PXA H161 H . 0.000 PXA H162 H . 0.000 PXA H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PXA C1 C2 double PXA C1 C single PXA C1 C11 single PXA C O double PXA C H single PXA C2 C3 single PXA C2 N2 single PXA N2 HN21 single PXA N2 HN22 single PXA C3 C4 single PXA C3 O3 double PXA C4 C12 double PXA C4 C15 single PXA O5 C12 single PXA O5 C13 single PXA C6 C7 single PXA C6 C13 double PXA C6 C16 single PXA C7 N8 double PXA C7 H7 single PXA N8 C9 single PXA C9 C14 double PXA C9 C* single PXA C* O* double PXA C* H* single PXA N10 C11 double PXA N10 C14 single PXA C11 C12 single PXA C13 C14 single PXA C15 H151 single PXA C15 H152 single PXA C15 H153 single PXA C16 H161 single PXA C16 H162 single PXA C16 H163 single # data_comp_PXF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PXF C1 C . 0.000 PXF C C . 0.000 PXF O O . 0.000 PXF C2 C . 0.000 PXF N2 N . 0.000 PXF C3 C . 0.000 PXF O3 O . 0.000 PXF C4 C . 0.000 PXF O5 O . 0.000 PXF C6 C . 0.000 PXF C7 C . 0.000 PXF C8 C . 0.000 PXF F8 F . 0.000 PXF C9 C . 0.000 PXF C* C . 0.000 PXF O* O . 0.000 PXF N10 N . 0.000 PXF C11 C . 0.000 PXF C12 C . 0.000 PXF C13 C . 0.000 PXF C14 C . 0.000 PXF C15 C . 0.000 PXF C16 C . 0.000 PXF H H . 0.000 PXF HN21 H . 0.000 PXF HN22 H . 0.000 PXF H7 H . 0.000 PXF H* H . 0.000 PXF H151 H . 0.000 PXF H152 H . 0.000 PXF H153 H . 0.000 PXF H161 H . 0.000 PXF H162 H . 0.000 PXF H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PXF C1 C2 double PXF C1 C single PXF C1 C11 single PXF C O double PXF C H single PXF C2 C3 single PXF C2 N2 single PXF N2 HN21 single PXF N2 HN22 single PXF C3 C4 single PXF C3 O3 double PXF C4 C12 double PXF C4 C15 single PXF O5 C12 single PXF O5 C13 single PXF C6 C7 double PXF C6 C13 single PXF C6 C16 single PXF C7 C8 single PXF C7 H7 single PXF C8 C9 double PXF C8 F8 single PXF C9 C14 single PXF C9 C* single PXF C* O* double PXF C* H* single PXF N10 C11 double PXF N10 C14 single PXF C11 C12 single PXF C13 C14 double PXF C15 H151 single PXF C15 H152 single PXF C15 H153 single PXF C16 H161 single PXF C16 H162 single PXF C16 H163 single # data_comp_PXG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PXG N1 N . 0.000 PXG C2 C . 0.000 PXG C2A C . 0.000 PXG C3 C . 0.000 PXG O3 O . 0.000 PXG C5 C . 0.000 PXG C6 C . 0.000 PXG C5A C . 0.000 PXG OP4 O . 0.000 PXG P P . 0.000 PXG OP1 O . 0.000 PXG OP2 O . 0.000 PXG OP3 O . 0.000 PXG C4 C . 0.000 PXG C4A C . 0.000 PXG C7 C . 0.000 PXG C8 C . 0.000 PXG O2 O . 0.000 PXG C9 C . 0.000 PXG C10 C . 0.000 PXG C11 C . 0.000 PXG C12 C . 0.000 PXG C13 C . 0.000 PXG O8 O . 0.000 PXG N9 N . 0.000 PXG H2A1 H . 0.000 PXG H2A2 H . 0.000 PXG H2A3 H . 0.000 PXG HO3 H . 0.000 PXG H6 H . 0.000 PXG H5A1 H . 0.000 PXG H5A2 H . 0.000 PXG HOP1 H . 0.000 PXG HOP2 H . 0.000 PXG H4A1 H . 0.000 PXG H4A2 H . 0.000 PXG HO2 H . 0.000 PXG H9 H . 0.000 PXG H11 H . 0.000 PXG H12 H . 0.000 PXG H13 H . 0.000 PXG HN9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PXG N1 C2 AROM PXG N1 C6 AROM PXG C2 C2A single PXG C2 C3 AROM PXG C2A H2A1 single PXG C2A H2A2 single PXG C2A H2A3 single PXG C3 O3 single PXG C3 C4 AROM PXG O3 HO3 single PXG C5 C6 AROM PXG C5 C5A single PXG C5 C4 AROM PXG C6 H6 single PXG C5A OP4 single PXG C5A H5A1 single PXG C5A H5A2 single PXG OP4 P single PXG P OP1 single PXG P OP2 single PXG P OP3 double PXG OP1 HOP1 single PXG OP2 HOP2 single PXG C4 C4A single PXG C4A N9 single PXG C4A H4A1 single PXG C4A H4A2 single PXG C7 C8 single PXG C7 O2 single PXG C7 O8 double PXG C8 C9 AROM PXG C8 C13 AROM PXG O2 HO2 single PXG C9 C10 AROM PXG C9 H9 single PXG C10 C11 AROM PXG C10 N9 single PXG C11 C12 AROM PXG C11 H11 single PXG C12 C13 AROM PXG C12 H12 single PXG C13 H13 single PXG N9 HN9 single # data_comp_PXY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PXY C1 C . 0.000 PXY C2 C . 0.000 PXY C3 C . 0.000 PXY C4 C . 0.000 PXY C5 C . 0.000 PXY C6 C . 0.000 PXY 'C1'' C . 0.000 PXY 'C4'' C . 0.000 PXY H2 H . 0.000 PXY H3 H . 0.000 PXY H5 H . 0.000 PXY H6 H . 0.000 PXY 'H1'1' H . 0.000 PXY 'H1'2' H . 0.000 PXY 'H1'3' H . 0.000 PXY 'H4'1' H . 0.000 PXY 'H4'2' H . 0.000 PXY 'H4'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PXY C1 C2 double PXY C1 C6 single PXY C1 'C1'' single PXY C2 C3 single PXY C2 H2 single PXY C3 C4 double PXY C3 H3 single PXY C4 C5 single PXY C4 'C4'' single PXY C5 C6 double PXY C5 H5 single PXY C6 H6 single PXY 'C1'' 'H1'1' single PXY 'C1'' 'H1'2' single PXY 'C1'' 'H1'3' single PXY 'C4'' 'H4'1' single PXY 'C4'' 'H4'2' single PXY 'C4'' 'H4'3' single # data_comp_PY2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PY2 N1 N . 0.000 PY2 C2 C . 0.000 PY2 C3 C . 0.000 PY2 C4 C . 0.000 PY2 C5 C . 0.000 PY2 C6 C . 0.000 PY2 C C . 0.000 PY2 S S . 0.000 PY2 H_2 H . 0.000 PY2 H4 H . 0.000 PY2 H5 H . 0.000 PY2 H6 H . 0.000 PY2 H1 H . 0.000 PY2 H2 H . 0.000 PY2 HS H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PY2 N1 C2 double PY2 N1 C6 single PY2 C2 C3 single PY2 C2 H_2 single PY2 C3 C4 double PY2 C3 C single PY2 C4 C5 single PY2 C4 H4 single PY2 C5 C6 double PY2 C5 H5 single PY2 C6 H6 single PY2 C S single PY2 C H1 single PY2 C H2 single PY2 S HS single # data_comp_PYA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PYA C1 C . 0.000 PYA C2 C . 0.000 PYA C3 C . 0.000 PYA N4 N . 0.000 PYA C4A C . 0.000 PYA C4B C . 0.000 PYA N5 N . 0.000 PYA C6 C . 0.000 PYA C7 C . 0.000 PYA C8 C . 0.000 PYA C8A C . 0.000 PYA C9 C . 0.000 PYA C10 C . 0.000 PYA C1A C . 0.000 PYA CB C . 0.000 PYA CA C . 0.000 PYA N N . 0.000 PYA C C . 0.000 PYA O O . 0.000 PYA OXT O . 0.000 PYA H1 H . 0.000 PYA H2 H . 0.000 PYA H3 H . 0.000 PYA H7 H . 0.000 PYA H8 H . 0.000 PYA H9 H . 0.000 PYA H10 H . 0.000 PYA HB1 H . 0.000 PYA HB2 H . 0.000 PYA HA H . 0.000 PYA HN1 H . 0.000 PYA HN2 H . 0.000 PYA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PYA C1 C2 double PYA C1 C1A single PYA C1 H1 single PYA C2 C3 single PYA C2 H2 single PYA C3 N4 double PYA C3 H3 single PYA N4 C4A single PYA C4A C4B single PYA C4A C1A double PYA C4B N5 double PYA C4B C8A single PYA N5 C6 single PYA C6 C7 double PYA C6 CB single PYA C7 C8 single PYA C7 H7 single PYA C8 C8A double PYA C8 H8 single PYA C8A C9 single PYA C9 C10 double PYA C9 H9 single PYA C10 C1A single PYA C10 H10 single PYA CB CA single PYA CB HB1 single PYA CB HB2 single PYA CA N single PYA CA C single PYA CA HA single PYA N HN1 single PYA N HN2 single PYA C O double PYA C OXT single PYA OXT HXT single # data_comp_PYM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PYM C1 C . 0.000 PYM N1 N . 0.000 PYM O1 O . 0.000 PYM C2 C . 0.000 PYM O2 O . 0.000 PYM C3 C . 0.000 PYM HN12 H . 0.000 PYM HN11 H . 0.000 PYM H33 H . 0.000 PYM H32 H . 0.000 PYM H31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PYM C1 N1 single PYM C1 O1 double PYM C1 C2 single PYM N1 HN12 single PYM N1 HN11 single PYM C2 O2 double PYM C2 C3 single PYM C3 H33 single PYM C3 H32 single PYM C3 H31 single # data_comp_PYS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PYS N1 N . 0.000 PYS C2 C . 0.000 PYS C3 C . 0.000 PYS C4 C . 0.000 PYS C5 C . 0.000 PYS C6 C . 0.000 PYS S2 S . 0.000 PYS H3 H . 0.000 PYS H4 H . 0.000 PYS H5 H . 0.000 PYS H6 H . 0.000 PYS HS2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PYS N1 C2 double PYS N1 C6 single PYS C2 C3 single PYS C2 S2 single PYS C3 C4 double PYS C3 H3 single PYS C4 C5 single PYS C4 H4 single PYS C5 C6 double PYS C5 H5 single PYS C6 H6 single PYS S2 HS2 single # data_comp_PYX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PYX N N . 0.000 PYX CA C . 0.000 PYX C C . 0.000 PYX O O . 0.000 PYX OXT O . 0.000 PYX CB C . 0.000 PYX SG S . 0.000 PYX SD S . 0.000 PYX CE C . 0.000 PYX C1 C . 0.000 PYX C2 C . 0.000 PYX C6 C . 0.000 PYX N3 N . 0.000 PYX C5 C . 0.000 PYX CM6 C . 0.000 PYX C4 C . 0.000 PYX O5 O . 0.000 PYX N6 N . 0.000 PYX CM4 C . 0.000 PYX HN1 H . 0.000 PYX HN2 H . 0.000 PYX HA H . 0.000 PYX HXT H . 0.000 PYX HB1 H . 0.000 PYX HB2 H . 0.000 PYX HE1 H . 0.000 PYX HE2 H . 0.000 PYX H2 H . 0.000 PYX HM61 H . 0.000 PYX HM62 H . 0.000 PYX HO5 H . 0.000 PYX HN61 H . 0.000 PYX HN62 H . 0.000 PYX HM41 H . 0.000 PYX HM42 H . 0.000 PYX HM43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PYX N CA single PYX N HN1 single PYX N HN2 single PYX CA C single PYX CA CB single PYX CA HA single PYX C O double PYX C OXT single PYX OXT HXT single PYX CB SG single PYX CB HB1 single PYX CB HB2 single PYX SG SD single PYX SD CE single PYX CE C1 single PYX CE HE1 single PYX CE HE2 single PYX C1 C2 single PYX C1 C6 double PYX C2 N3 double PYX C2 H2 single PYX C6 C5 single PYX C6 CM6 single PYX N3 C4 single PYX C5 C4 double PYX C5 O5 single PYX CM6 N6 single PYX CM6 HM61 single PYX CM6 HM62 single PYX C4 CM4 single PYX O5 HO5 single PYX N6 HN61 single PYX N6 HN62 single PYX CM4 HM41 single PYX CM4 HM42 single PYX CM4 HM43 single # data_comp_PYZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PYZ N1 N . 0.000 PYZ N2 N . 0.000 PYZ C3 C . 0.000 PYZ C4 C . 0.000 PYZ I4 I . 0.000 PYZ C5 C . 0.000 PYZ HN1 H . 0.000 PYZ H3 H . 0.000 PYZ H5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PYZ N1 N2 single PYZ N1 C5 single PYZ N1 HN1 single PYZ N2 C3 double PYZ C3 C4 single PYZ C3 H3 single PYZ C4 C5 double PYZ C4 I4 single PYZ C5 H5 single # data_comp_PZQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PZQ C1 C . 0.000 PZQ C2 C . 0.000 PZQ C3 C . 0.000 PZQ C4 C . 0.000 PZQ C5 C . 0.000 PZQ C6 C . 0.000 PZQ C7 C . 0.000 PZQ C8 C . 0.000 PZQ C9 C . 0.000 PZQ C10 C . 0.000 PZQ C11 C . 0.000 PZQ C12 C . 0.000 PZQ C13 C . 0.000 PZQ C14 C . 0.000 PZQ C15 C . 0.000 PZQ C16 C . 0.000 PZQ C17 C . 0.000 PZQ C18 C . 0.000 PZQ C19 C . 0.000 PZQ N1 N . 0.000 PZQ N2 N . 0.000 PZQ O1 O . 0.000 PZQ O2 O . 0.000 PZQ H21 H . 0.000 PZQ H22 H . 0.000 PZQ H31 H . 0.000 PZQ H32 H . 0.000 PZQ H4 H . 0.000 PZQ H51 H . 0.000 PZQ H52 H . 0.000 PZQ H61 H . 0.000 PZQ H62 H . 0.000 PZQ H7 H . 0.000 PZQ H8 H . 0.000 PZQ H91 H . 0.000 PZQ H92 H . 0.000 PZQ H101 H . 0.000 PZQ H102 H . 0.000 PZQ H131 H . 0.000 PZQ H132 H . 0.000 PZQ H151 H . 0.000 PZQ H152 H . 0.000 PZQ H161 H . 0.000 PZQ H162 H . 0.000 PZQ H17 H . 0.000 PZQ H18 H . 0.000 PZQ H19 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PZQ C1 C4 single PZQ C1 N1 single PZQ C1 O1 double PZQ C2 C3 single PZQ C2 C13 single PZQ C2 H21 single PZQ C2 H22 single PZQ C3 C4 single PZQ C3 H31 single PZQ C3 H32 single PZQ C4 C5 single PZQ C4 H4 single PZQ C5 C6 single PZQ C5 H51 single PZQ C5 H52 single PZQ C6 C13 single PZQ C6 H61 single PZQ C6 H62 single PZQ C7 C8 double PZQ C7 C19 single PZQ C7 H7 single PZQ C8 C12 single PZQ C8 H8 single PZQ C9 C10 single PZQ C9 C12 single PZQ C9 H91 single PZQ C9 H92 single PZQ C10 N2 single PZQ C10 H101 single PZQ C10 H102 single PZQ C11 C12 double PZQ C11 C17 single PZQ C11 C18 single PZQ C13 H131 single PZQ C13 H132 single PZQ C14 C15 single PZQ C14 N2 single PZQ C14 O2 double PZQ C15 N1 single PZQ C15 H151 single PZQ C15 H152 single PZQ C16 C17 single PZQ C16 N1 single PZQ C16 H161 single PZQ C16 H162 single PZQ C17 N2 single PZQ C17 H17 single PZQ C18 C19 double PZQ C18 H18 single PZQ C19 H19 single # data_comp_Q82 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Q82 N11 N . 0.000 Q82 O4 O . 0.000 Q82 O5 O . 0.000 Q82 N7 N . 0.000 Q82 N2 N . 0.000 Q82 C1 C . 0.000 Q82 C2 C . 0.000 Q82 C3 C . 0.000 Q82 C4 C . 0.000 Q82 C5 C . 0.000 Q82 C6 C . 0.000 Q82 C7 C . 0.000 Q82 C20 C . 0.000 Q82 C21 C . 0.000 Q82 C22 C . 0.000 Q82 C23 C . 0.000 Q82 C24 C . 0.000 Q82 C25 C . 0.000 Q82 C31 C . 0.000 Q82 C32 C . 0.000 Q82 C33 C . 0.000 Q82 C34 C . 0.000 Q82 C35 C . 0.000 Q82 C36 C . 0.000 Q82 C37 C . 0.000 Q82 C61 C . 0.000 Q82 C62 C . 0.000 Q82 C63 C . 0.000 Q82 C64 C . 0.000 Q82 C65 C . 0.000 Q82 C66 C . 0.000 Q82 C67 C . 0.000 Q82 C70 C . 0.000 Q82 C71 C . 0.000 Q82 C72 C . 0.000 Q82 C73 C . 0.000 Q82 C74 C . 0.000 Q82 C75 C . 0.000 Q82 C12 C . 0.000 Q82 N13 N . 0.000 Q82 C76 C . 0.000 Q82 C26 C . 0.000 Q82 O76 O . 0.000 Q82 O26 O . 0.000 Q82 HO4 H . 0.000 Q82 HO5 H . 0.000 Q82 H21 H . 0.000 Q82 H22 H . 0.000 Q82 H3 H . 0.000 Q82 H4 H . 0.000 Q82 H5 H . 0.000 Q82 H6 H . 0.000 Q82 H71 H . 0.000 Q82 H72 H . 0.000 Q82 H_21 H . 0.000 Q82 H_22 H . 0.000 Q82 H24 H . 0.000 Q82 H25 H . 0.000 Q82 H311 H . 0.000 Q82 H312 H . 0.000 Q82 H33 H . 0.000 Q82 H34 H . 0.000 Q82 H35 H . 0.000 Q82 H36 H . 0.000 Q82 H37 H . 0.000 Q82 H611 H . 0.000 Q82 H612 H . 0.000 Q82 H63 H . 0.000 Q82 H64 H . 0.000 Q82 H65 H . 0.000 Q82 H66 H . 0.000 Q82 H67 H . 0.000 Q82 H_71 H . 0.000 Q82 H_72 H . 0.000 Q82 H74 H . 0.000 Q82 H75 H . 0.000 Q82 H761 H . 0.000 Q82 H762 H . 0.000 Q82 H261 H . 0.000 Q82 H262 H . 0.000 Q82 H76 H . 0.000 Q82 HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type Q82 N11 C1 double Q82 N11 C12 single Q82 O4 C4 single Q82 O4 HO4 single Q82 O5 C5 single Q82 O5 HO5 single Q82 N7 C1 single Q82 N7 C6 single Q82 N7 C7 single Q82 N2 C1 single Q82 N2 C2 single Q82 N2 C3 single Q82 C2 C20 single Q82 C2 H21 single Q82 C2 H22 single Q82 C3 C4 single Q82 C3 C31 single Q82 C3 H3 single Q82 C4 C5 single Q82 C4 H4 single Q82 C5 C6 single Q82 C5 H5 single Q82 C6 C61 single Q82 C6 H6 single Q82 C7 C70 single Q82 C7 H71 single Q82 C7 H72 single Q82 C20 C21 double Q82 C20 C25 single Q82 C21 C22 single Q82 C21 H_21 single Q82 C22 C23 double Q82 C22 H_22 single Q82 C23 C24 single Q82 C23 C26 single Q82 C24 C25 double Q82 C24 H24 single Q82 C25 H25 single Q82 C31 C32 single Q82 C31 H311 single Q82 C31 H312 single Q82 C32 C33 double Q82 C32 C37 single Q82 C33 C34 single Q82 C33 H33 single Q82 C34 C35 double Q82 C34 H34 single Q82 C35 C36 single Q82 C35 H35 single Q82 C36 C37 double Q82 C36 H36 single Q82 C37 H37 single Q82 C61 C62 single Q82 C61 H611 single Q82 C61 H612 single Q82 C62 C63 double Q82 C62 C67 single Q82 C63 C64 single Q82 C63 H63 single Q82 C64 C65 double Q82 C64 H64 single Q82 C65 C66 single Q82 C65 H65 single Q82 C66 C67 double Q82 C66 H66 single Q82 C67 H67 single Q82 C70 C71 double Q82 C70 C75 single Q82 C71 C72 single Q82 C71 H_71 single Q82 C72 C73 double Q82 C72 H_72 single Q82 C73 C74 single Q82 C73 C76 single Q82 C74 C75 double Q82 C74 H74 single Q82 C75 H75 single Q82 C12 N13 triple Q82 C76 O76 single Q82 C76 H761 single Q82 C76 H762 single Q82 C26 O26 single Q82 C26 H261 single Q82 C26 H262 single Q82 O76 H76 single Q82 O26 HO6 single # data_comp_QNC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge QNC O O . 0.000 QNC C C . 0.000 QNC N1 N . 0.000 QNC C2 C . 0.000 QNC C3 C . 0.000 QNC C4 C . 0.000 QNC C4A C . 0.000 QNC C5 C . 0.000 QNC C6 C . 0.000 QNC C7 C . 0.000 QNC C8 C . 0.000 QNC C8A C . 0.000 QNC H H . 0.000 QNC H3 H . 0.000 QNC H4 H . 0.000 QNC H5 H . 0.000 QNC H6 H . 0.000 QNC H7 H . 0.000 QNC H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type QNC O C double QNC C C2 single QNC C H single QNC N1 C2 double QNC N1 C8A single QNC C2 C3 single QNC C3 C4 double QNC C3 H3 single QNC C4 C4A single QNC C4 H4 single QNC C4A C5 double QNC C4A C8A single QNC C5 C6 single QNC C5 H5 single QNC C6 C7 double QNC C6 H6 single QNC C7 C8 single QNC C7 H7 single QNC C8 C8A double QNC C8 H8 single # data_comp_QND # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge QND N1 N . 0.000 QND C2 C . 0.000 QND C3 C . 0.000 QND C4 C . 0.000 QND C5 C . 0.000 QND C6 C . 0.000 QND C7 C . 0.000 QND C8 C . 0.000 QND C9 C . 0.000 QND C10 C . 0.000 QND C C . 0.000 QND O1 O . 0.000 QND O2 O . 0.000 QND H3 H . 0.000 QND H4 H . 0.000 QND H5 H . 0.000 QND H6 H . 0.000 QND H7 H . 0.000 QND H8 H . 0.000 QND HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type QND N1 C2 double QND N1 C10 single QND C2 C3 single QND C2 C single QND C3 C4 double QND C3 H3 single QND C4 C9 single QND C4 H4 single QND C5 C6 double QND C5 C9 single QND C5 H5 single QND C6 C7 single QND C6 H6 single QND C7 C8 double QND C7 H7 single QND C8 C10 single QND C8 H8 single QND C9 C10 double QND C O1 double QND C O2 single QND O2 HO2 single # data_comp_QSI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge QSI N N . 0.000 QSI CA C . 0.000 QSI CB C . 0.000 QSI CG C . 0.000 QSI CD C . 0.000 QSI OE1 O . 0.000 QSI NE2 N . 0.000 QSI C C . 0.000 QSI O O . 0.000 QSI N10 N . 0.000 QSI S S . 0.000 QSI O1S O . 0.000 QSI O2S O . 0.000 QSI 'O5'' O . 0.000 QSI 'C5'' C . 0.000 QSI 'C4'' C . 0.000 QSI 'O4'' O . 0.000 QSI 'C1'' C . 0.000 QSI N9 N . 0.000 QSI C4 C . 0.000 QSI N3 N . 0.000 QSI C2 C . 0.000 QSI N1 N . 0.000 QSI C6 C . 0.000 QSI N6 N . 0.000 QSI C5 C . 0.000 QSI N7 N . 0.000 QSI C8 C . 0.000 QSI 'C2'' C . 0.000 QSI 'O2'' O . 0.000 QSI 'C3'' C . 0.000 QSI 'O3'' O . 0.000 QSI HN1 H . 0.000 QSI HN2 H . 0.000 QSI HA H . 0.000 QSI HB1 H . 0.000 QSI HB2 H . 0.000 QSI HG1 H . 0.000 QSI HG2 H . 0.000 QSI HN21 H . 0.000 QSI HN22 H . 0.000 QSI HN0 H . 0.000 QSI 'H5'1' H . 0.000 QSI 'H5'2' H . 0.000 QSI 'H4'' H . 0.000 QSI 'H1'' H . 0.000 QSI H2 H . 0.000 QSI HN61 H . 0.000 QSI HN62 H . 0.000 QSI H8 H . 0.000 QSI 'H2'' H . 0.000 QSI HO2 H . 0.000 QSI 'H3'' H . 0.000 QSI HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type QSI N CA single QSI N HN1 single QSI N HN2 single QSI CA CB single QSI CA C single QSI CA HA single QSI CB CG single QSI CB HB1 single QSI CB HB2 single QSI CG CD single QSI CG HG1 single QSI CG HG2 single QSI CD OE1 double QSI CD NE2 single QSI NE2 HN21 single QSI NE2 HN22 single QSI C O double QSI C N10 single QSI N10 S single QSI N10 HN0 single QSI S O1S double QSI S O2S double QSI S 'O5'' single QSI 'O5'' 'C5'' single QSI 'C5'' 'C4'' single QSI 'C5'' 'H5'1' single QSI 'C5'' 'H5'2' single QSI 'C4'' 'O4'' single QSI 'C4'' 'C3'' single QSI 'C4'' 'H4'' single QSI 'O4'' 'C1'' single QSI 'C1'' N9 single QSI 'C1'' 'C2'' single QSI 'C1'' 'H1'' single QSI N9 C4 single QSI N9 C8 single QSI C4 N3 single QSI C4 C5 double QSI N3 C2 double QSI C2 N1 single QSI C2 H2 single QSI N1 C6 double QSI C6 N6 single QSI C6 C5 single QSI N6 HN61 single QSI N6 HN62 single QSI C5 N7 single QSI N7 C8 double QSI C8 H8 single QSI 'C2'' 'O2'' single QSI 'C2'' 'C3'' single QSI 'C2'' 'H2'' single QSI 'O2'' HO2 single QSI 'C3'' 'O3'' single QSI 'C3'' 'H3'' single QSI 'O3'' HO3 single # data_comp_QUE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge QUE C1 C . 0.000 QUE C2 C . 0.000 QUE C3 C . 0.000 QUE C4 C . 0.000 QUE C5 C . 0.000 QUE C6 C . 0.000 QUE C9 C . 0.000 QUE C10 C . 0.000 QUE C11 C . 0.000 QUE C14 C . 0.000 QUE C15 C . 0.000 QUE C16 C . 0.000 QUE C17 C . 0.000 QUE C18 C . 0.000 QUE C19 C . 0.000 QUE O12 O . 0.000 QUE O13 O . 0.000 QUE O23 O . 0.000 QUE O24 O . 0.000 QUE O27 O . 0.000 QUE O29 O . 0.000 QUE O30 O . 0.000 QUE H1 H . 0.000 QUE H5 H . 0.000 QUE H15 H . 0.000 QUE H16 H . 0.000 QUE H19 H . 0.000 QUE HO3 H . 0.000 QUE HO4 H . 0.000 QUE HO7 H . 0.000 QUE HO9 H . 0.000 QUE HO0 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type QUE C1 C2 double QUE C1 C6 single QUE C1 H1 single QUE C2 C3 single QUE C2 O30 single QUE C3 C4 double QUE C3 C9 single QUE C4 C5 single QUE C4 O12 single QUE C5 C6 double QUE C5 H5 single QUE C6 O29 single QUE C9 C10 single QUE C9 O13 double QUE C10 C11 double QUE C10 O27 single QUE C11 C14 single QUE C11 O12 single QUE C14 C15 double QUE C14 C19 single QUE C15 C16 single QUE C15 H15 single QUE C16 C17 double QUE C16 H16 single QUE C17 C18 single QUE C17 O24 single QUE C18 C19 double QUE C18 O23 single QUE C19 H19 single QUE O23 HO3 single QUE O24 HO4 single QUE O27 HO7 single QUE O29 HO9 single QUE O30 HO0 single # data_comp_QUI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge QUI N1 N . 0.000 QUI C2 C . 0.000 QUI C3 C . 0.000 QUI N4 N . 0.000 QUI C5 C . 0.000 QUI C6 C . 0.000 QUI C7 C . 0.000 QUI C8 C . 0.000 QUI C9 C . 0.000 QUI C10 C . 0.000 QUI C C . 0.000 QUI O1 O . 0.000 QUI O2 O . 0.000 QUI H3 H . 0.000 QUI H5 H . 0.000 QUI H6 H . 0.000 QUI H7 H . 0.000 QUI H8 H . 0.000 QUI HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type QUI N1 C2 double QUI N1 C9 single QUI C2 C3 single QUI C2 C single QUI C3 N4 double QUI C3 H3 single QUI N4 C10 single QUI C5 C6 double QUI C5 C10 single QUI C5 H5 single QUI C6 C7 single QUI C6 H6 single QUI C7 C8 double QUI C7 H7 single QUI C8 C9 single QUI C8 H8 single QUI C9 C10 double QUI C O1 double QUI C O2 single QUI O2 HO2 single # data_comp_QUO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge QUO P P . 0.000 QUO O1P O . 0.000 QUO O2P O . 0.000 QUO O3P O . 0.000 QUO O5* O . 0.000 QUO C5* C . 0.000 QUO C4* C . 0.000 QUO O4* O . 0.000 QUO C1* C . 0.000 QUO N9 N . 0.000 QUO C4 C . 0.000 QUO N3 N . 0.000 QUO C2 C . 0.000 QUO N2 N . 0.000 QUO N1 N . 0.000 QUO C6 C . 0.000 QUO O6 O . 0.000 QUO C5 C . 0.000 QUO C7 C . 0.000 QUO C8 C . 0.000 QUO C10 C . 0.000 QUO N11 N . 0.000 QUO C12 C . 0.000 QUO C13 C . 0.000 QUO O13 O . 0.000 QUO C14 C . 0.000 QUO O14 O . 0.000 QUO C15 C . 0.000 QUO C16 C . 0.000 QUO C2* C . 0.000 QUO O2* O . 0.000 QUO C3* C . 0.000 QUO O3* O . 0.000 QUO HOP2 H . 0.000 QUO HOP3 H . 0.000 QUO H5*1 H . 0.000 QUO H5*2 H . 0.000 QUO H4* H . 0.000 QUO H3* H . 0.000 QUO H2* H . 0.000 QUO H1* H . 0.000 QUO HO3* H . 0.000 QUO HO2* H . 0.000 QUO HN21 H . 0.000 QUO HN22 H . 0.000 QUO H1 H . 0.000 QUO H8 H . 0.000 QUO H101 H . 0.000 QUO H102 H . 0.000 QUO H11 H . 0.000 QUO H151 H . 0.000 QUO H152 H . 0.000 QUO H161 H . 0.000 QUO H162 H . 0.000 QUO H12 H . 0.000 QUO H13 H . 0.000 QUO H14 H . 0.000 QUO HO13 H . 0.000 QUO HO14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type QUO P O1P double QUO P O2P single QUO P O5* single QUO P O3P single QUO O2P HOP2 single QUO O3P HOP3 single QUO O5* C5* single QUO C5* C4* single QUO C5* H5*1 single QUO C5* H5*2 single QUO C4* O4* single QUO C4* C3* single QUO C4* H4* single QUO O4* C1* single QUO C1* N9 single QUO C1* C2* single QUO C1* H1* single QUO N9 C4 single QUO N9 C8 single QUO C4 N3 single QUO C4 C5 double QUO N3 C2 double QUO C2 N2 single QUO C2 N1 single QUO N2 HN21 single QUO N2 HN22 single QUO N1 C6 single QUO N1 H1 single QUO C6 O6 double QUO C6 C5 single QUO C5 C7 single QUO C7 C8 double QUO C7 C10 single QUO C8 H8 single QUO C10 N11 single QUO C10 H101 single QUO C10 H102 single QUO N11 C12 single QUO N11 H11 single QUO C12 C13 single QUO C12 C16 single QUO C12 H12 single QUO C13 O13 single QUO C13 C14 single QUO C13 H13 single QUO O13 HO13 single QUO C14 O14 single QUO C14 C15 single QUO C14 H14 single QUO O14 HO14 single QUO C15 C16 single QUO C15 H151 single QUO C15 H152 single QUO C16 H161 single QUO C16 H162 single QUO C2* O2* single QUO C2* C3* single QUO C2* H2* single QUO O2* HO2* single QUO C3* O3* single QUO C3* H3* single QUO O3* HO3* single # data_comp_R # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge R P P . 0.000 R O1P O . 0.000 R O2P O . 0.000 R O3P O . 0.000 R O5* O . 0.000 R C5* C . 0.000 R C4* C . 0.000 R O4* O . 0.000 R C3* C . 0.000 R O3* O . 0.000 R C2* C . 0.000 R C1* C . 0.000 R N9 N . 0.000 R C8 C . 0.000 R N7 N . 0.000 R C5 C . 0.000 R C6 C . 0.000 R N6 N . 0.000 R N1 N . 0.000 R C2 C . 0.000 R N3 N . 0.000 R C4 C . 0.000 R CA C . 0.000 R CB C . 0.000 R OB O . 0.000 R CJ C . 0.000 R CO C . 0.000 R 'CO'' C . 0.000 R CM C . 0.000 R 'CM'' C . 0.000 R CP C . 0.000 R HOP2 H . 0.000 R HOP3 H . 0.000 R H5*1 H . 0.000 R H5*2 H . 0.000 R H4* H . 0.000 R H3* H . 0.000 R HO3* H . 0.000 R H2*1 H . 0.000 R H2*2 H . 0.000 R H1* H . 0.000 R H8 H . 0.000 R H2 H . 0.000 R H6 H . 0.000 R HA H . 0.000 R HB1 H . 0.000 R HB2 H . 0.000 R HB H . 0.000 R HO H . 0.000 R 'HO'' H . 0.000 R HM H . 0.000 R 'HM'' H . 0.000 R HP H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type R P O1P double R P O2P single R P O3P single R P O5* single R O2P HOP2 single R O3P HOP3 single R O5* C5* single R C5* C4* single R C5* H5*1 single R C5* H5*2 single R C4* O4* single R C4* C3* single R C4* H4* single R O4* C1* single R C3* O3* single R C3* C2* single R C3* H3* single R O3* HO3* single R C2* C1* single R C2* H2*1 single R C2* H2*2 single R C1* N9 single R C1* H1* single R N9 C8 single R N9 C4 single R C8 N7 double R C8 H8 single R N7 C5 single R C5 C6 single R C5 C4 double R C6 N6 single R C6 N1 double R N6 H6 single R N6 CA single R N1 C2 single R C2 N3 double R C2 H2 single R N3 C4 single R CA CB single R CA CJ single R CA HA single R CB OB single R CB HB1 single R CB HB2 single R OB HB single R CJ CO double R CJ 'CO'' single R CO CM single R CO HO single R 'CO'' 'CM'' double R 'CO'' 'HO'' single R CM CP double R CM HM single R 'CM'' CP single R 'CM'' 'HM'' single R CP HP single # data_comp_R12 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge R12 C1 C . 0.000 R12 C2 C . 0.000 R12 C3 C . 0.000 R12 C4 C . 0.000 R12 C5 C . 0.000 R12 C6 C . 0.000 R12 C7 C . 0.000 R12 C8 C . 0.000 R12 C9 C . 0.000 R12 C10 C . 0.000 R12 C11 C . 0.000 R12 C12 C . 0.000 R12 C13 C . 0.000 R12 C14 C . 0.000 R12 C15 C . 0.000 R12 C18 C . 0.000 R12 C19 C . 0.000 R12 C20 C . 0.000 R12 C23 C . 0.000 R12 O1 O . 0.000 R12 O2 O . 0.000 R12 O3 O . 0.000 R12 H2 H . 0.000 R12 H6 H . 0.000 R12 H7 H . 0.000 R12 H8 H . 0.000 R12 H10 H . 0.000 R12 H11 H . 0.000 R12 H12 H . 0.000 R12 H13 H . 0.000 R12 H141 H . 0.000 R12 H142 H . 0.000 R12 H181 H . 0.000 R12 H182 H . 0.000 R12 H183 H . 0.000 R12 H191 H . 0.000 R12 H192 H . 0.000 R12 H193 H . 0.000 R12 H201 H . 0.000 R12 H202 H . 0.000 R12 H203 H . 0.000 R12 H231 H . 0.000 R12 H232 H . 0.000 R12 H233 H . 0.000 R12 HO1 H . 0.000 R12 HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type R12 C1 C2 double R12 C1 C6 single R12 C1 O1 single R12 C2 C3 single R12 C2 H2 single R12 C3 C4 double R12 C3 C23 single R12 C4 C5 single R12 C4 C7 single R12 C5 C6 double R12 C5 C20 single R12 C6 H6 single R12 C7 C8 double R12 C7 H7 single R12 C8 C9 single R12 C8 H8 single R12 C9 C10 double R12 C9 C19 single R12 C10 C11 single R12 C10 H10 single R12 C11 C12 double R12 C11 H11 single R12 C12 C13 single R12 C12 H12 single R12 C13 C14 single R12 C13 C18 single R12 C13 H13 single R12 C14 C15 single R12 C14 H141 single R12 C14 H142 single R12 C15 O2 double R12 C15 O3 single R12 C18 H181 single R12 C18 H182 single R12 C18 H183 single R12 C19 H191 single R12 C19 H192 single R12 C19 H193 single R12 C20 H201 single R12 C20 H202 single R12 C20 H203 single R12 C23 H231 single R12 C23 H232 single R12 C23 H233 single R12 O1 HO1 single R12 O3 HO3 single # data_comp_R13 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge R13 C1 C . 0.000 R13 C2 C . 0.000 R13 C3 C . 0.000 R13 C4 C . 0.000 R13 C5 C . 0.000 R13 C6 C . 0.000 R13 C7 C . 0.000 R13 C8 C . 0.000 R13 C9 C . 0.000 R13 C10 C . 0.000 R13 C11 C . 0.000 R13 C12 C . 0.000 R13 C13 C . 0.000 R13 C14 C . 0.000 R13 C15 C . 0.000 R13 C16 C . 0.000 R13 C17 C . 0.000 R13 C18 C . 0.000 R13 C19 C . 0.000 R13 C20 C . 0.000 R13 C21 C . 0.000 R13 C22 C . 0.000 R13 C23 C . 0.000 R13 O1 O . 0.000 R13 O2 O . 0.000 R13 H21 H . 0.000 R13 H22 H . 0.000 R13 H31 H . 0.000 R13 H32 H . 0.000 R13 H6 H . 0.000 R13 H7 H . 0.000 R13 H9 H . 0.000 R13 H12 H . 0.000 R13 H13 H . 0.000 R13 H14 H . 0.000 R13 H16 H . 0.000 R13 H181 H . 0.000 R13 H182 H . 0.000 R13 H183 H . 0.000 R13 H191 H . 0.000 R13 H192 H . 0.000 R13 H193 H . 0.000 R13 H201 H . 0.000 R13 H202 H . 0.000 R13 H203 H . 0.000 R13 H211 H . 0.000 R13 H212 H . 0.000 R13 H213 H . 0.000 R13 H221 H . 0.000 R13 H222 H . 0.000 R13 H223 H . 0.000 R13 H231 H . 0.000 R13 H232 H . 0.000 R13 H233 H . 0.000 R13 HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type R13 C1 C2 single R13 C1 C10 single R13 C1 C20 single R13 C1 C21 single R13 C2 C3 single R13 C2 H21 single R13 C2 H22 single R13 C3 C4 single R13 C3 H31 single R13 C3 H32 single R13 C4 C5 single R13 C4 C18 single R13 C4 C19 single R13 C5 C6 single R13 C5 C10 double R13 C6 C7 double R13 C6 H6 single R13 C7 C8 single R13 C7 H7 single R13 C8 C9 double R13 C8 C11 single R13 C9 C10 single R13 C9 H9 single R13 C11 C12 double R13 C11 C22 single R13 C12 C13 single R13 C12 H12 single R13 C13 C14 double R13 C13 H13 single R13 C14 C15 single R13 C14 H14 single R13 C15 C16 double R13 C15 C23 single R13 C16 C17 single R13 C16 H16 single R13 C17 O1 double R13 C17 O2 single R13 C18 H181 single R13 C18 H182 single R13 C18 H183 single R13 C19 H191 single R13 C19 H192 single R13 C19 H193 single R13 C20 H201 single R13 C20 H202 single R13 C20 H203 single R13 C21 H211 single R13 C21 H212 single R13 C21 H213 single R13 C22 H221 single R13 C22 H222 single R13 C22 H223 single R13 C23 H231 single R13 C23 H232 single R13 C23 H233 single R13 O2 HO2 single # data_comp_R1P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge R1P 'C5'' C . 0.000 R1P 'O5'' O . 0.000 R1P 'C4'' C . 0.000 R1P 'O4'' O . 0.000 R1P 'C1'' C . 0.000 R1P 'C2'' C . 0.000 R1P 'O2'' O . 0.000 R1P 'C3'' C . 0.000 R1P 'O3'' O . 0.000 R1P 'O1'' O . 0.000 R1P P P . 0.000 R1P O1P O . 0.000 R1P O2P O . 0.000 R1P O3P O . 0.000 R1P 'H5'1' H . 0.000 R1P 'H5'2' H . 0.000 R1P 'HO5'' H . 0.000 R1P 'H4'' H . 0.000 R1P 'H1'' H . 0.000 R1P 'H2'' H . 0.000 R1P 'HO2'' H . 0.000 R1P 'H3'' H . 0.000 R1P 'HO3'' H . 0.000 R1P HOP2 H . 0.000 R1P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type R1P 'C5'' 'O5'' single R1P 'C5'' 'C4'' single R1P 'C5'' 'H5'1' single R1P 'C5'' 'H5'2' single R1P 'O5'' 'HO5'' single R1P 'C4'' 'O4'' single R1P 'C4'' 'C3'' single R1P 'C4'' 'H4'' single R1P 'O4'' 'C1'' single R1P 'C1'' 'C2'' single R1P 'C1'' 'O1'' single R1P 'C1'' 'H1'' single R1P 'C2'' 'O2'' single R1P 'C2'' 'C3'' single R1P 'C2'' 'H2'' single R1P 'O2'' 'HO2'' single R1P 'C3'' 'O3'' single R1P 'C3'' 'H3'' single R1P 'O3'' 'HO3'' single R1P 'O1'' P single R1P P O1P double R1P P O2P single R1P P O3P single R1P O2P HOP2 single R1P O3P HOP3 single # data_comp_R56 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge R56 C1 C . 0.000 R56 C3 C . 0.000 R56 C5 C . 0.000 R56 C7 C . 0.000 R56 C8 C . 0.000 R56 C10 C . 0.000 R56 C12 C . 0.000 R56 S15 S . 0.000 R56 O16 O . 0.000 R56 O17 O . 0.000 R56 N18 N . 0.000 R56 C20 C . 0.000 R56 C22 C . 0.000 R56 O23 O . 0.000 R56 N24 N . 0.000 R56 C25 C . 0.000 R56 C27 C . 0.000 R56 C30 C . 0.000 R56 S33 S . 0.000 R56 C34 C . 0.000 R56 C37 C . 0.000 R56 C39 C . 0.000 R56 O40 O . 0.000 R56 N41 N . 0.000 R56 C43 C . 0.000 R56 C46 C . 0.000 R56 C49 C . 0.000 R56 N52 N . 0.000 R56 C54 C . 0.000 R56 N55 N . 0.000 R56 N58 N . 0.000 R56 H1 H . 0.000 R56 H3 H . 0.000 R56 H5 H . 0.000 R56 H8 H . 0.000 R56 H10 H . 0.000 R56 H121 H . 0.000 R56 H122 H . 0.000 R56 HNI H . 0.000 R56 H20 H . 0.000 R56 H25 H . 0.000 R56 H271 H . 0.000 R56 H272 H . 0.000 R56 H301 H . 0.000 R56 H302 H . 0.000 R56 H341 H . 0.000 R56 H342 H . 0.000 R56 H37 H . 0.000 R56 HN H . 0.000 R56 H431 H . 0.000 R56 H432 H . 0.000 R56 H461 H . 0.000 R56 H462 H . 0.000 R56 H491 H . 0.000 R56 H492 H . 0.000 R56 HN2 H . 0.000 R56 HN51 H . 0.000 R56 HN52 H . 0.000 R56 HN8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type R56 C1 C3 double R56 C1 C10 single R56 C1 H1 single R56 C3 C5 single R56 C3 H3 single R56 C5 C7 double R56 C5 H5 single R56 C7 C8 single R56 C7 C12 single R56 C8 C10 double R56 C8 H8 single R56 C10 H10 single R56 C12 S15 single R56 C12 H121 single R56 C12 H122 single R56 S15 O16 double R56 S15 O17 double R56 S15 N18 single R56 N18 C20 single R56 N18 HNI single R56 C20 C22 single R56 C20 C30 single R56 C20 H20 single R56 C22 O23 double R56 C22 N24 single R56 N24 C25 single R56 N24 C37 single R56 C25 C27 single R56 C25 S33 single R56 C25 H25 single R56 C27 C30 single R56 C27 H271 single R56 C27 H272 single R56 C30 H301 single R56 C30 H302 single R56 S33 C34 single R56 C34 C37 single R56 C34 H341 single R56 C34 H342 single R56 C37 C39 single R56 C37 H37 single R56 C39 O40 double R56 C39 N41 single R56 N41 C43 single R56 N41 HN single R56 C43 C46 single R56 C43 H431 single R56 C43 H432 single R56 C46 C49 single R56 C46 H461 single R56 C46 H462 single R56 C49 N52 single R56 C49 H491 single R56 C49 H492 single R56 N52 C54 single R56 N52 HN2 single R56 C54 N55 single R56 C54 N58 double R56 N55 HN51 single R56 N55 HN52 single R56 N58 HN8 single # data_comp_RA2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RA2 C1 C . 0.000 RA2 C2 C . 0.000 RA2 C3 C . 0.000 RA2 C4 C . 0.000 RA2 C5 C . 0.000 RA2 C6 C . 0.000 RA2 C10 C . 0.000 RA2 N11 N . 0.000 RA2 N12 N . 0.000 RA2 C13 C . 0.000 RA2 C14 C . 0.000 RA2 C15 C . 0.000 RA2 C21 C . 0.000 RA2 C23 C . 0.000 RA2 C29 C . 0.000 RA2 C30 C . 0.000 RA2 C31 C . 0.000 RA2 C32 C . 0.000 RA2 O37 O . 0.000 RA2 C38 C . 0.000 RA2 O39 O . 0.000 RA2 C42 C . 0.000 RA2 O43 O . 0.000 RA2 O49 O . 0.000 RA2 O50 O . 0.000 RA2 H1 H . 0.000 RA2 H4 H . 0.000 RA2 H6 H . 0.000 RA2 H12 H . 0.000 RA2 H13 H . 0.000 RA2 H141 H . 0.000 RA2 H142 H . 0.000 RA2 H151 H . 0.000 RA2 H152 H . 0.000 RA2 H153 H . 0.000 RA2 H211 H . 0.000 RA2 H212 H . 0.000 RA2 H231 H . 0.000 RA2 H232 H . 0.000 RA2 H233 H . 0.000 RA2 H301 H . 0.000 RA2 H302 H . 0.000 RA2 H311 H . 0.000 RA2 H312 H . 0.000 RA2 H381 H . 0.000 RA2 H282 H . 0.000 RA2 H39 H . 0.000 RA2 H421 H . 0.000 RA2 H422 H . 0.000 RA2 H43 H . 0.000 RA2 H49 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RA2 C1 C2 double RA2 C1 C6 single RA2 C1 H1 single RA2 C2 C3 single RA2 C2 N11 single RA2 C3 C4 double RA2 C3 N12 single RA2 C4 C5 single RA2 C4 H4 single RA2 C5 C6 double RA2 C5 C10 single RA2 C6 H6 single RA2 C10 O49 single RA2 C10 O50 double RA2 N11 C29 single RA2 N11 C32 single RA2 N12 C13 single RA2 N12 H12 single RA2 C13 C14 single RA2 C13 C21 single RA2 C13 H13 single RA2 C14 C15 single RA2 C14 H141 single RA2 C14 H142 single RA2 C15 H151 single RA2 C15 H152 single RA2 C15 H153 single RA2 C21 C23 single RA2 C21 H211 single RA2 C21 H212 single RA2 C23 H231 single RA2 C23 H232 single RA2 C23 H233 single RA2 C29 C30 single RA2 C29 C38 single RA2 C29 C42 single RA2 C30 C31 single RA2 C30 H301 single RA2 C30 H302 single RA2 C31 C32 single RA2 C31 H311 single RA2 C31 H312 single RA2 C32 O37 double RA2 C38 O39 single RA2 C38 H381 single RA2 C38 H282 single RA2 O39 H39 single RA2 C42 O43 single RA2 C42 H421 single RA2 C42 H422 single RA2 O43 H43 single RA2 O49 H49 single # data_comp_RAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RAD C1 C . 0.000 RAD O1 O . 0.000 RAD O2 O . 0.000 RAD C2 C . 0.000 RAD C3 C . 0.000 RAD C4 C . 0.000 RAD C5 C . 0.000 RAD C6 C . 0.000 RAD N7 N . 0.000 RAD C8 C . 0.000 RAD O3 O . 0.000 RAD C9 C . 0.000 RAD O4 O . 0.000 RAD C10 C . 0.000 RAD O5 O . 0.000 RAD O6 O . 0.000 RAD C11 C . 0.000 RAD C12 C . 0.000 RAD C13 C . 0.000 RAD C14 C . 0.000 RAD C15 C . 0.000 RAD C16 C . 0.000 RAD O7 O . 0.000 RAD C17 C . 0.000 RAD C18 C . 0.000 RAD C19 C . 0.000 RAD C20 C . 0.000 RAD C21 C . 0.000 RAD C22 C . 0.000 RAD C23 C . 0.000 RAD C24 C . 0.000 RAD C25 C . 0.000 RAD C26 C . 0.000 RAD O8 O . 0.000 RAD C27 C . 0.000 RAD O9 O . 0.000 RAD C28 C . 0.000 RAD O10 O . 0.000 RAD C29 C . 0.000 RAD C30 C . 0.000 RAD C31 C . 0.000 RAD C32 C . 0.000 RAD O11 O . 0.000 RAD C33 C . 0.000 RAD C34 C . 0.000 RAD C35 C . 0.000 RAD C36 C . 0.000 RAD C37 C . 0.000 RAD C38 C . 0.000 RAD C39 C . 0.000 RAD O12 O . 0.000 RAD C40 C . 0.000 RAD O13 O . 0.000 RAD C41 C . 0.000 RAD C42 C . 0.000 RAD C43 C . 0.000 RAD C44 C . 0.000 RAD C45 C . 0.000 RAD C46 C . 0.000 RAD C47 C . 0.000 RAD C48 C . 0.000 RAD C49 C . 0.000 RAD C50 C . 0.000 RAD C51 C . 0.000 RAD C52 C . 0.000 RAD C7 C . 0.000 RAD H2 H . 0.000 RAD H31 H . 0.000 RAD H32 H . 0.000 RAD H41 H . 0.000 RAD H42 H . 0.000 RAD H51 H . 0.000 RAD H52 H . 0.000 RAD H61 H . 0.000 RAD H62 H . 0.000 RAD H10 H . 0.000 RAD HO6 H . 0.000 RAD H111 H . 0.000 RAD H112 H . 0.000 RAD H121 H . 0.000 RAD H122 H . 0.000 RAD H13 H . 0.000 RAD H141 H . 0.000 RAD H142 H . 0.000 RAD H15 H . 0.000 RAD H17 H . 0.000 RAD H18 H . 0.000 RAD H19 H . 0.000 RAD H20 H . 0.000 RAD H21 H . 0.000 RAD H22 H . 0.000 RAD H231 H . 0.000 RAD H232 H . 0.000 RAD H24 H . 0.000 RAD H26 H . 0.000 RAD H27 H . 0.000 RAD HOA H . 0.000 RAD H29 H . 0.000 RAD H30 H . 0.000 RAD H321 H . 0.000 RAD H322 H . 0.000 RAD H33 H . 0.000 RAD H34 H . 0.000 RAD H351 H . 0.000 RAD H352 H . 0.000 RAD H36 H . 0.000 RAD H371 H . 0.000 RAD H372 H . 0.000 RAD H38 H . 0.000 RAD H39 H . 0.000 RAD H401 H . 0.000 RAD H402 H . 0.000 RAD HOD H . 0.000 RAD H411 H . 0.000 RAD H412 H . 0.000 RAD H421 H . 0.000 RAD H422 H . 0.000 RAD H423 H . 0.000 RAD H431 H . 0.000 RAD H432 H . 0.000 RAD H433 H . 0.000 RAD H441 H . 0.000 RAD H442 H . 0.000 RAD H443 H . 0.000 RAD H451 H . 0.000 RAD H452 H . 0.000 RAD H453 H . 0.000 RAD H461 H . 0.000 RAD H462 H . 0.000 RAD H463 H . 0.000 RAD H471 H . 0.000 RAD H472 H . 0.000 RAD H473 H . 0.000 RAD H481 H . 0.000 RAD H482 H . 0.000 RAD H483 H . 0.000 RAD H491 H . 0.000 RAD H492 H . 0.000 RAD H501 H . 0.000 RAD H502 H . 0.000 RAD H503 H . 0.000 RAD H511 H . 0.000 RAD H512 H . 0.000 RAD H513 H . 0.000 RAD H521 H . 0.000 RAD H522 H . 0.000 RAD H523 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RAD C1 O1 single RAD C1 O2 double RAD C1 C2 single RAD O1 C33 single RAD C2 C3 single RAD C2 N7 single RAD C2 H2 single RAD C3 C4 single RAD C3 H31 single RAD C3 H32 single RAD C4 C5 single RAD C4 H41 single RAD C4 H42 single RAD C5 C6 single RAD C5 H51 single RAD C5 H52 single RAD C6 N7 single RAD C6 H61 single RAD C6 H62 single RAD N7 C7 single RAD C8 C9 single RAD C8 O4 double RAD C8 C7 single RAD O3 C7 double RAD C9 C10 single RAD C9 O5 single RAD C9 O6 single RAD C10 C11 single RAD C10 C42 single RAD C10 H10 single RAD O5 C13 single RAD O6 HO6 single RAD C11 C12 single RAD C11 H111 single RAD C11 H112 single RAD C12 C13 single RAD C12 H121 single RAD C12 H122 single RAD C13 C14 single RAD C13 H13 single RAD C14 C15 single RAD C14 H141 single RAD C14 H142 single RAD C15 C16 single RAD C15 O7 single RAD C15 H15 single RAD C16 C17 double RAD C16 C43 single RAD O7 C49 single RAD C17 C18 single RAD C17 H17 single RAD C18 C19 double RAD C18 H18 single RAD C19 C20 single RAD C19 H19 single RAD C20 C21 double RAD C20 H20 single RAD C21 C22 single RAD C21 H21 single RAD C22 C23 single RAD C22 C44 single RAD C22 H22 single RAD C23 C24 single RAD C23 H231 single RAD C23 H232 single RAD C24 C25 single RAD C24 C45 single RAD C24 H24 single RAD C25 C26 single RAD C25 O8 double RAD C26 C27 single RAD C26 O9 single RAD C26 H26 single RAD C27 C28 single RAD C27 O10 single RAD C27 H27 single RAD O9 C50 single RAD C28 C29 double RAD C28 C46 single RAD O10 HOA single RAD C29 C30 single RAD C29 H29 single RAD C30 C31 single RAD C30 C47 single RAD C30 H30 single RAD C31 C32 single RAD C31 O11 double RAD C32 C33 single RAD C32 H321 single RAD C32 H322 single RAD C33 C34 single RAD C33 H33 single RAD C34 C35 single RAD C34 C48 single RAD C34 H34 single RAD C35 C36 single RAD C35 H351 single RAD C35 H352 single RAD C36 C37 single RAD C36 C41 single RAD C36 H36 single RAD C37 C38 single RAD C37 H371 single RAD C37 H372 single RAD C38 C39 single RAD C38 O12 single RAD C38 H38 single RAD C39 C40 single RAD C39 O13 single RAD C39 H39 single RAD O12 C51 single RAD C40 C41 single RAD C40 H401 single RAD C40 H402 single RAD O13 HOD single RAD C41 H411 single RAD C41 H412 single RAD C42 H421 single RAD C42 H422 single RAD C42 H423 single RAD C43 H431 single RAD C43 H432 single RAD C43 H433 single RAD C44 H441 single RAD C44 H442 single RAD C44 H443 single RAD C45 H451 single RAD C45 H452 single RAD C45 H453 single RAD C46 H461 single RAD C46 H462 single RAD C46 H463 single RAD C47 H471 single RAD C47 H472 single RAD C47 H473 single RAD C48 H481 single RAD C48 H482 single RAD C48 H483 single RAD C49 C52 single RAD C49 H491 single RAD C49 H492 single RAD C50 H501 single RAD C50 H502 single RAD C50 H503 single RAD C51 H511 single RAD C51 H512 single RAD C51 H513 single RAD C52 H521 single RAD C52 H522 single RAD C52 H523 single # data_comp_RAI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RAI C1 C . 0.000 RAI C2 C . 0.000 RAI C3 C . 0.000 RAI C4 C . 0.000 RAI C5 C . 0.000 RAI C6 C . 0.000 RAI C10 C . 0.000 RAI O11 O . 0.000 RAI N12 N . 0.000 RAI C13 C . 0.000 RAI N14 N . 0.000 RAI N15 N . 0.000 RAI C16 C . 0.000 RAI C17 C . 0.000 RAI C18 C . 0.000 RAI C19 C . 0.000 RAI C24 C . 0.000 RAI O25 O . 0.000 RAI C28 C . 0.000 RAI O29 O . 0.000 RAI O32 O . 0.000 RAI N33 N . 0.000 RAI O34 O . 0.000 RAI H1 H . 0.000 RAI H4 H . 0.000 RAI H6 H . 0.000 RAI H11 H . 0.000 RAI H12 H . 0.000 RAI H141 H . 0.000 RAI H142 H . 0.000 RAI H171 H . 0.000 RAI H172 H . 0.000 RAI H181 H . 0.000 RAI H182 H . 0.000 RAI H241 H . 0.000 RAI H242 H . 0.000 RAI H25 H . 0.000 RAI H281 H . 0.000 RAI H282 H . 0.000 RAI H29 H . 0.000 RAI H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RAI C1 C2 double RAI C1 C6 single RAI C1 H1 single RAI C2 C3 single RAI C2 N15 single RAI C3 C4 double RAI C3 N12 single RAI C4 C5 single RAI C4 H4 single RAI C5 C6 double RAI C5 C10 single RAI C6 H6 single RAI C10 O11 single RAI C10 O32 double RAI O11 H11 single RAI N12 C13 single RAI N12 H12 single RAI C13 N14 single RAI C13 N33 double RAI N14 H141 single RAI N14 H142 single RAI N15 C16 single RAI N15 C19 single RAI C16 C17 single RAI C16 C24 single RAI C16 C28 single RAI C17 C18 single RAI C17 H171 single RAI C17 H172 single RAI C18 C19 single RAI C18 H181 single RAI C18 H182 single RAI C19 O34 double RAI C24 O25 single RAI C24 H241 single RAI C24 H242 single RAI O25 H25 single RAI C28 O29 single RAI C28 H281 single RAI C28 H282 single RAI O29 H29 single RAI N33 H33 single # data_comp_RAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RAL C1 C . 0.000 RAL C2 C . 0.000 RAL C3 C . 0.000 RAL O3 O . 0.000 RAL C4 C . 0.000 RAL C5 C . 0.000 RAL S6 S . 0.000 RAL C7 C . 0.000 RAL C8 C . 0.000 RAL C9 C . 0.000 RAL C10 C . 0.000 RAL C11 C . 0.000 RAL O11 O . 0.000 RAL C12 C . 0.000 RAL C13 C . 0.000 RAL C14 C . 0.000 RAL C15 C . 0.000 RAL C16 C . 0.000 RAL O16 O . 0.000 RAL C17 C . 0.000 RAL C18 C . 0.000 RAL C19 C . 0.000 RAL C20 C . 0.000 RAL C21 C . 0.000 RAL C22 C . 0.000 RAL O23 O . 0.000 RAL C24 C . 0.000 RAL C25 C . 0.000 RAL N26 N . 0.000 RAL C27 C . 0.000 RAL C28 C . 0.000 RAL C29 C . 0.000 RAL C30 C . 0.000 RAL C31 C . 0.000 RAL H1 H . 0.000 RAL H2 H . 0.000 RAL HO3 H . 0.000 RAL H4 H . 0.000 RAL H9 H . 0.000 RAL H10 H . 0.000 RAL HO1 H . 0.000 RAL H12 H . 0.000 RAL H13 H . 0.000 RAL H18 H . 0.000 RAL H19 H . 0.000 RAL H21 H . 0.000 RAL H22 H . 0.000 RAL H241 H . 0.000 RAL H242 H . 0.000 RAL H251 H . 0.000 RAL H252 H . 0.000 RAL H271 H . 0.000 RAL H272 H . 0.000 RAL H281 H . 0.000 RAL H282 H . 0.000 RAL H291 H . 0.000 RAL H292 H . 0.000 RAL H301 H . 0.000 RAL H302 H . 0.000 RAL H311 H . 0.000 RAL H312 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RAL C1 C2 double RAL C1 C14 single RAL C1 H1 single RAL C2 C3 single RAL C2 H2 single RAL C3 O3 single RAL C3 C4 double RAL O3 HO3 single RAL C4 C5 single RAL C4 H4 single RAL C5 S6 single RAL C5 C14 double RAL S6 C7 single RAL C7 C8 single RAL C7 C15 double RAL C8 C9 single RAL C8 C13 double RAL C9 C10 double RAL C9 H9 single RAL C10 C11 single RAL C10 H10 single RAL C11 O11 single RAL C11 C12 double RAL O11 HO1 single RAL C12 C13 single RAL C12 H12 single RAL C13 H13 single RAL C14 C15 single RAL C15 C16 single RAL C16 O16 double RAL C16 C17 single RAL C17 C18 double RAL C17 C22 single RAL C18 C19 single RAL C18 H18 single RAL C19 C20 double RAL C19 H19 single RAL C20 C21 single RAL C20 O23 single RAL C21 C22 double RAL C21 H21 single RAL C22 H22 single RAL O23 C24 single RAL C24 C25 single RAL C24 H241 single RAL C24 H242 single RAL C25 N26 single RAL C25 H251 single RAL C25 H252 single RAL N26 C27 single RAL N26 C31 single RAL C27 C28 single RAL C27 H271 single RAL C27 H272 single RAL C28 C29 single RAL C28 H281 single RAL C28 H282 single RAL C29 C30 single RAL C29 H291 single RAL C29 H292 single RAL C30 C31 single RAL C30 H301 single RAL C30 H302 single RAL C31 H311 single RAL C31 H312 single # data_comp_RAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RAP C1 C . 0.000 RAP O1 O . 0.000 RAP O2 O . 0.000 RAP C2 C . 0.000 RAP C3 C . 0.000 RAP C4 C . 0.000 RAP C5 C . 0.000 RAP C6 C . 0.000 RAP N7 N . 0.000 RAP C8 C . 0.000 RAP O3 O . 0.000 RAP C9 C . 0.000 RAP O4 O . 0.000 RAP C10 C . 0.000 RAP O5 O . 0.000 RAP O6 O . 0.000 RAP C11 C . 0.000 RAP C12 C . 0.000 RAP C13 C . 0.000 RAP C14 C . 0.000 RAP C15 C . 0.000 RAP C16 C . 0.000 RAP O7 O . 0.000 RAP C17 C . 0.000 RAP C18 C . 0.000 RAP C19 C . 0.000 RAP C20 C . 0.000 RAP C21 C . 0.000 RAP C22 C . 0.000 RAP C23 C . 0.000 RAP C24 C . 0.000 RAP C25 C . 0.000 RAP C26 C . 0.000 RAP O8 O . 0.000 RAP C27 C . 0.000 RAP O9 O . 0.000 RAP C28 C . 0.000 RAP O10 O . 0.000 RAP C29 C . 0.000 RAP C30 C . 0.000 RAP C31 C . 0.000 RAP C32 C . 0.000 RAP O11 O . 0.000 RAP C33 C . 0.000 RAP C34 C . 0.000 RAP C35 C . 0.000 RAP C36 C . 0.000 RAP C37 C . 0.000 RAP C38 C . 0.000 RAP C39 C . 0.000 RAP O12 O . 0.000 RAP C40 C . 0.000 RAP O13 O . 0.000 RAP C41 C . 0.000 RAP C42 C . 0.000 RAP C43 C . 0.000 RAP C44 C . 0.000 RAP C45 C . 0.000 RAP C46 C . 0.000 RAP C47 C . 0.000 RAP C48 C . 0.000 RAP C49 C . 0.000 RAP C50 C . 0.000 RAP C51 C . 0.000 RAP C52 C . 0.000 RAP H2 H . 0.000 RAP H31 H . 0.000 RAP H32 H . 0.000 RAP H41 H . 0.000 RAP H42 H . 0.000 RAP H51 H . 0.000 RAP H52 H . 0.000 RAP H61 H . 0.000 RAP H62 H . 0.000 RAP H11 H . 0.000 RAP H121 H . 0.000 RAP H122 H . 0.000 RAP H131 H . 0.000 RAP H132 H . 0.000 RAP H14 H . 0.000 RAP H151 H . 0.000 RAP H152 H . 0.000 RAP H16 H . 0.000 RAP H18 H . 0.000 RAP H19 H . 0.000 RAP H20 H . 0.000 RAP H21 H . 0.000 RAP H22 H . 0.000 RAP H23 H . 0.000 RAP H241 H . 0.000 RAP H242 H . 0.000 RAP H25 H . 0.000 RAP H27 H . 0.000 RAP H28 H . 0.000 RAP H30 H . 0.000 RAP H_31 H . 0.000 RAP H331 H . 0.000 RAP H332 H . 0.000 RAP H34 H . 0.000 RAP H35 H . 0.000 RAP H361 H . 0.000 RAP H362 H . 0.000 RAP H37 H . 0.000 RAP H381 H . 0.000 RAP H382 H . 0.000 RAP H39 H . 0.000 RAP H40 H . 0.000 RAP H411 H . 0.000 RAP H412 H . 0.000 RAP H421 H . 0.000 RAP H422 H . 0.000 RAP H431 H . 0.000 RAP H432 H . 0.000 RAP H433 H . 0.000 RAP H441 H . 0.000 RAP H442 H . 0.000 RAP H443 H . 0.000 RAP H451 H . 0.000 RAP H452 H . 0.000 RAP H453 H . 0.000 RAP H461 H . 0.000 RAP H462 H . 0.000 RAP H463 H . 0.000 RAP H471 H . 0.000 RAP H472 H . 0.000 RAP H473 H . 0.000 RAP H481 H . 0.000 RAP H482 H . 0.000 RAP H483 H . 0.000 RAP H491 H . 0.000 RAP H492 H . 0.000 RAP H493 H . 0.000 RAP H501 H . 0.000 RAP H502 H . 0.000 RAP H503 H . 0.000 RAP H511 H . 0.000 RAP H512 H . 0.000 RAP H513 H . 0.000 RAP H521 H . 0.000 RAP H522 H . 0.000 RAP H523 H . 0.000 RAP HO6 H . 0.000 RAP HO1 H . 0.000 RAP HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RAP C1 C2 single RAP C1 O1 single RAP C1 O2 double RAP O1 C34 single RAP C2 C3 single RAP C2 N7 single RAP C2 H2 single RAP C3 C4 single RAP C3 H31 single RAP C3 H32 single RAP C4 C5 single RAP C4 H41 single RAP C4 H42 single RAP C5 C6 single RAP C5 H51 single RAP C5 H52 single RAP C6 N7 single RAP C6 H61 single RAP C6 H62 single RAP N7 C8 single RAP C8 C9 single RAP C8 O3 double RAP C9 C10 single RAP C9 O4 double RAP C10 O5 single RAP C10 O6 single RAP C10 C11 single RAP O5 C14 single RAP O6 HO6 single RAP C11 C12 single RAP C11 C43 single RAP C11 H11 single RAP C12 C13 single RAP C12 H121 single RAP C12 H122 single RAP C13 C14 single RAP C13 H131 single RAP C13 H132 single RAP C14 C15 single RAP C14 H14 single RAP C15 C16 single RAP C15 H151 single RAP C15 H152 single RAP C16 C17 single RAP C16 O7 single RAP C16 H16 single RAP O7 C50 single RAP C17 C18 double RAP C17 C44 single RAP C18 C19 single RAP C18 H18 single RAP C19 C20 double RAP C19 H19 single RAP C20 C21 single RAP C20 H20 single RAP C21 C22 double RAP C21 H21 single RAP C22 C23 single RAP C22 H22 single RAP C23 C24 single RAP C23 C45 single RAP C23 H23 single RAP C24 C25 single RAP C24 H241 single RAP C24 H242 single RAP C25 C26 single RAP C25 C46 single RAP C25 H25 single RAP C26 C27 single RAP C26 O8 double RAP C27 C28 single RAP C27 O9 single RAP C27 H27 single RAP O9 C51 single RAP C28 C29 single RAP C28 O10 single RAP C28 H28 single RAP O10 HO1 single RAP C29 C30 double RAP C29 C47 single RAP C30 C31 single RAP C30 H30 single RAP C31 C32 single RAP C31 C48 single RAP C31 H_31 single RAP C32 C33 single RAP C32 O11 double RAP C33 C34 single RAP C33 H331 single RAP C33 H332 single RAP C34 C35 single RAP C34 H34 single RAP C35 C36 single RAP C35 C49 single RAP C35 H35 single RAP C36 C37 single RAP C36 H361 single RAP C36 H362 single RAP C37 C38 single RAP C37 C42 single RAP C37 H37 single RAP C38 C39 single RAP C38 H381 single RAP C38 H382 single RAP C39 C40 single RAP C39 O12 single RAP C39 H39 single RAP O12 C52 single RAP C40 C41 single RAP C40 O13 single RAP C40 H40 single RAP O13 HO3 single RAP C41 C42 single RAP C41 H411 single RAP C41 H412 single RAP C42 H421 single RAP C42 H422 single RAP C43 H431 single RAP C43 H432 single RAP C43 H433 single RAP C44 H441 single RAP C44 H442 single RAP C44 H443 single RAP C45 H451 single RAP C45 H452 single RAP C45 H453 single RAP C46 H461 single RAP C46 H462 single RAP C46 H463 single RAP C47 H471 single RAP C47 H472 single RAP C47 H473 single RAP C48 H481 single RAP C48 H482 single RAP C48 H483 single RAP C49 H491 single RAP C49 H492 single RAP C49 H493 single RAP C50 H501 single RAP C50 H502 single RAP C50 H503 single RAP C51 H511 single RAP C51 H512 single RAP C51 H513 single RAP C52 H521 single RAP C52 H522 single RAP C52 H523 single # data_comp_RBF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RBF N1 N . 0.000 RBF C2 C . 0.000 RBF O2 O . 0.000 RBF N3 N . 0.000 RBF C4 C . 0.000 RBF O4 O . 0.000 RBF C4A C . 0.000 RBF N5 N . 0.000 RBF C5A C . 0.000 RBF C6 C . 0.000 RBF C7 C . 0.000 RBF C7M C . 0.000 RBF C8 C . 0.000 RBF C8M C . 0.000 RBF C9 C . 0.000 RBF C9A C . 0.000 RBF N10 N . 0.000 RBF C10 C . 0.000 RBF C1* C . 0.000 RBF C2* C . 0.000 RBF O2* O . 0.000 RBF C3* C . 0.000 RBF O3* O . 0.000 RBF C4* C . 0.000 RBF O4* O . 0.000 RBF C5* C . 0.000 RBF O5* O . 0.000 RBF HN3 H . 0.000 RBF HC6 H . 0.000 RBF HC71 H . 0.000 RBF HC72 H . 0.000 RBF HC73 H . 0.000 RBF HC81 H . 0.000 RBF HC82 H . 0.000 RBF HC83 H . 0.000 RBF HC9 H . 0.000 RBF HC11 H . 0.000 RBF HC12 H . 0.000 RBF HC2* H . 0.000 RBF HO2* H . 0.000 RBF HC3* H . 0.000 RBF HO3* H . 0.000 RBF HC4* H . 0.000 RBF HO4* H . 0.000 RBF HC51 H . 0.000 RBF HC52 H . 0.000 RBF HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RBF N1 C2 single RBF N1 C10 double RBF C2 O2 double RBF C2 N3 single RBF N3 C4 single RBF N3 HN3 single RBF C4 O4 double RBF C4 C4A single RBF C4A N5 double RBF C4A C10 single RBF N5 C5A single RBF C5A C6 double RBF C5A C9A single RBF C6 C7 single RBF C6 HC6 single RBF C7 C7M single RBF C7 C8 double RBF C7M HC71 single RBF C7M HC72 single RBF C7M HC73 single RBF C8 C8M single RBF C8 C9 single RBF C8M HC81 single RBF C8M HC82 single RBF C8M HC83 single RBF C9 C9A double RBF C9 HC9 single RBF C9A N10 single RBF N10 C10 single RBF N10 C1* single RBF C1* C2* single RBF C1* HC11 single RBF C1* HC12 single RBF C2* O2* single RBF C2* C3* single RBF C2* HC2* single RBF O2* HO2* single RBF C3* O3* single RBF C3* C4* single RBF C3* HC3* single RBF O3* HO3* single RBF C4* O4* single RBF C4* C5* single RBF C4* HC4* single RBF O4* HO4* single RBF C5* O5* single RBF C5* HC51 single RBF C5* HC52 single RBF O5* HO5* single # data_comp_RBU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RBU C1 C . 0.000 RBU C2 C . 0.000 RBU C3 C . 0.000 RBU C4 C . 0.000 RBU C5 C . 0.000 RBU RU RU . 3.000 RBU N1 N . 0.000 RBU N2 N . 0.000 RBU N3 N . 0.000 RBU N4 N . 0.000 RBU N5 N . 0.000 RBU N6 N . 0.000 RBU C6 C . 0.000 RBU C7 C . 0.000 RBU C8 C . 0.000 RBU C9 C . 0.000 RBU C10 C . 0.000 RBU C11 C . 0.000 RBU C12 C . 0.000 RBU C13 C . 0.000 RBU C14 C . 0.000 RBU C15 C . 0.000 RBU C16 C . 0.000 RBU C17 C . 0.000 RBU C18 C . 0.000 RBU C19 C . 0.000 RBU C20 C . 0.000 RBU C21 C . 0.000 RBU C22 C . 0.000 RBU C23 C . 0.000 RBU H1 H . 0.000 RBU H2 H . 0.000 RBU H3 H . 0.000 RBU H4 H . 0.000 RBU H7 H . 0.000 RBU H8 H . 0.000 RBU H9 H . 0.000 RBU H10 H . 0.000 RBU H11 H . 0.000 RBU H12 H . 0.000 RBU H13 H . 0.000 RBU H14 H . 0.000 RBU H17 H . 0.000 RBU H18 H . 0.000 RBU H19 H . 0.000 RBU H20 H . 0.000 RBU HN6 H . 0.000 RBU H21 H . 0.000 RBU H22 H . 0.000 RBU H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RBU C1 C2 double RBU C1 N1 single RBU C1 H1 single RBU C2 C3 single RBU C2 H2 single RBU C3 C4 double RBU C3 H3 single RBU C4 C5 single RBU C4 H4 single RBU C5 N1 double RBU C5 C6 single RBU RU N1 single RBU RU N3 single RBU RU N5 single RBU N2 C6 double RBU N2 C10 single RBU N3 C11 single RBU N3 C15 double RBU N4 C16 double RBU N4 C20 single RBU N5 C21 double RBU N5 C23 single RBU N6 C21 single RBU N6 C22 single RBU N6 HN6 single RBU C6 C7 single RBU C7 C8 double RBU C7 H7 single RBU C8 C9 single RBU C8 H8 single RBU C9 C10 double RBU C9 H9 single RBU C10 H10 single RBU C11 C12 double RBU C11 H11 single RBU C12 C13 single RBU C12 H12 single RBU C13 C14 double RBU C13 H13 single RBU C14 C15 single RBU C14 H14 single RBU C15 C16 single RBU C16 C17 single RBU C17 C18 double RBU C17 H17 single RBU C18 C19 single RBU C18 H18 single RBU C19 C20 double RBU C19 H19 single RBU C20 H20 single RBU C21 H21 single RBU C22 C23 double RBU C22 H22 single RBU C23 H23 single # data_comp_RCO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RCO C1 C . 0.000 RCO C2 C . 0.000 RCO C3 C . 0.000 RCO C4 C . 0.000 RCO C5 C . 0.000 RCO C6 C . 0.000 RCO O1 O . 0.000 RCO O3 O . 0.000 RCO H2 H . 0.000 RCO H4 H . 0.000 RCO H5 H . 0.000 RCO H6 H . 0.000 RCO H1 H . 0.000 RCO H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RCO C1 C2 AROM RCO C1 C6 AROM RCO C1 O1 single RCO C2 C3 AROM RCO C2 H2 single RCO C3 C4 AROM RCO C3 O3 single RCO C4 C5 AROM RCO C4 H4 single RCO C5 C6 AROM RCO C5 H5 single RCO C6 H6 single RCO O1 H1 single RCO O3 H3 single # data_comp_RDC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RDC C1 C . 0.000 RDC C2 C . 0.000 RDC C3 C . 0.000 RDC C4 C . 0.000 RDC C5 C . 0.000 RDC C6 C . 0.000 RDC C7 C . 0.000 RDC C8 C . 0.000 RDC C9 C . 0.000 RDC C10 C . 0.000 RDC C11 C . 0.000 RDC C12 C . 0.000 RDC C13 C . 0.000 RDC C14 C . 0.000 RDC C15 C . 0.000 RDC C16 C . 0.000 RDC C17 C . 0.000 RDC C18 C . 0.000 RDC O1 O . 0.000 RDC O2 O . 0.000 RDC O3 O . 0.000 RDC O4 O . 0.000 RDC CL1 CL . 0.000 RDC O5 O . 0.000 RDC O6 O . 0.000 RDC H4 H . 0.000 RDC H81 H . 0.000 RDC H82 H . 0.000 RDC H10 H . 0.000 RDC H11 H . 0.000 RDC H12 H . 0.000 RDC H13 H . 0.000 RDC H14 H . 0.000 RDC H15 H . 0.000 RDC H161 H . 0.000 RDC H162 H . 0.000 RDC H17 H . 0.000 RDC H181 H . 0.000 RDC H182 H . 0.000 RDC H183 H . 0.000 RDC HO3 H . 0.000 RDC HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RDC C1 C2 single RDC C1 O1 single RDC C1 O2 double RDC C2 C3 double RDC C2 C7 single RDC C3 C4 single RDC C3 O3 single RDC C4 C5 double RDC C4 H4 single RDC C5 C6 single RDC C5 O4 single RDC C6 C7 double RDC C6 CL1 single RDC C7 C8 single RDC C8 C9 single RDC C8 H81 single RDC C8 H82 single RDC C9 C10 single RDC C9 O5 double RDC C10 C11 double RDC C10 H10 single RDC C11 C12 single RDC C11 H11 single RDC C12 C13 double RDC C12 H12 single RDC C13 C14 single RDC C13 H13 single RDC C14 C15 single RDC C14 O6 single RDC C14 H14 single RDC C15 C16 single RDC C15 O6 single RDC C15 H15 single RDC C16 C17 single RDC C16 H161 single RDC C16 H162 single RDC C17 C18 single RDC C17 O1 single RDC C17 H17 single RDC C18 H181 single RDC C18 H182 single RDC C18 H183 single RDC O3 HO3 single RDC O4 HO4 single # data_comp_RE9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RE9 C1 C . 0.000 RE9 C2 C . 0.000 RE9 C3 C . 0.000 RE9 C4 C . 0.000 RE9 C5 C . 0.000 RE9 C6 C . 0.000 RE9 C7 C . 0.000 RE9 C8 C . 0.000 RE9 C9 C . 0.000 RE9 C10 C . 0.000 RE9 C11 C . 0.000 RE9 C12 C . 0.000 RE9 C13 C . 0.000 RE9 C14 C . 0.000 RE9 C15 C . 0.000 RE9 C16 C . 0.000 RE9 C17 C . 0.000 RE9 C18 C . 0.000 RE9 C19 C . 0.000 RE9 C20 C . 0.000 RE9 O1 O . 0.000 RE9 O2 O . 0.000 RE9 H21 H . 0.000 RE9 H22 H . 0.000 RE9 H31 H . 0.000 RE9 H32 H . 0.000 RE9 H41 H . 0.000 RE9 H42 H . 0.000 RE9 H81 H . 0.000 RE9 H82 H . 0.000 RE9 H101 H . 0.000 RE9 H102 H . 0.000 RE9 H11 H . 0.000 RE9 H12 H . 0.000 RE9 H14 H . 0.000 RE9 H161 H . 0.000 RE9 H162 H . 0.000 RE9 H163 H . 0.000 RE9 H171 H . 0.000 RE9 H172 H . 0.000 RE9 H173 H . 0.000 RE9 H181 H . 0.000 RE9 H182 H . 0.000 RE9 H191 H . 0.000 RE9 H192 H . 0.000 RE9 H193 H . 0.000 RE9 H201 H . 0.000 RE9 H202 H . 0.000 RE9 H203 H . 0.000 RE9 HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RE9 C1 C2 single RE9 C1 C9 single RE9 C1 C16 single RE9 C1 C17 single RE9 C2 C3 single RE9 C2 H21 single RE9 C2 H22 single RE9 C3 C4 single RE9 C3 H31 single RE9 C3 H32 single RE9 C4 C5 single RE9 C4 H41 single RE9 C4 H42 single RE9 C5 C6 single RE9 C5 C9 double RE9 C6 C7 single RE9 C6 C18 double RE9 C7 C8 single RE9 C7 C10 single RE9 C7 C19 single RE9 C8 C9 single RE9 C8 H81 single RE9 C8 H82 single RE9 C10 C11 single RE9 C10 H101 single RE9 C10 H102 single RE9 C11 C12 double RE9 C11 H11 single RE9 C12 C13 single RE9 C12 H12 single RE9 C13 C14 double RE9 C13 C20 single RE9 C14 C15 single RE9 C14 H14 single RE9 C15 O1 double RE9 C15 O2 single RE9 C16 H161 single RE9 C16 H162 single RE9 C16 H163 single RE9 C17 H171 single RE9 C17 H172 single RE9 C17 H173 single RE9 C18 H181 single RE9 C18 H182 single RE9 C19 H191 single RE9 C19 H192 single RE9 C19 H193 single RE9 C20 H201 single RE9 C20 H202 single RE9 C20 H203 single RE9 O2 HO2 single # data_comp_RFL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RFL PA P . 0.000 RFL OA1 O . 0.000 RFL OA2 O . 0.000 RFL 'O5'' O . 0.000 RFL 'C5'' C . 0.000 RFL 'C4'' C . 0.000 RFL 'O4'' O . 0.000 RFL 'C1'' C . 0.000 RFL N9 N . 0.000 RFL C4 C . 0.000 RFL N3 N . 0.000 RFL C2 C . 0.000 RFL N1 N . 0.000 RFL C6 C . 0.000 RFL N6 N . 0.000 RFL C5 C . 0.000 RFL N7 N . 0.000 RFL C8 C . 0.000 RFL 'C2'' C . 0.000 RFL 'O2'' O . 0.000 RFL 'C3'' C . 0.000 RFL 'O3'' O . 0.000 RFL OA3 O . 0.000 RFL PF P . 0.000 RFL OF1 O . 0.000 RFL OF2 O . 0.000 RFL O5R O . 0.000 RFL C5R C . 0.000 RFL C4R C . 0.000 RFL O4R O . 0.000 RFL C3R C . 0.000 RFL O3R O . 0.000 RFL C2R C . 0.000 RFL O2R O . 0.000 RFL C1R C . 0.000 RFL N10 N . 0.000 RFL C10 C . 0.000 RFL N1F N . 0.000 RFL C2F C . 0.000 RFL O2F O . 0.000 RFL N3F N . 0.000 RFL C4F C . 0.000 RFL O4F O . 0.000 RFL C4A C . 0.000 RFL N5F N . 0.000 RFL C9A C . 0.000 RFL C5A C . 0.000 RFL C9F C . 0.000 RFL C8F C . 0.000 RFL N8M N . 0.000 RFL CM1 C . 0.000 RFL CM2 C . 0.000 RFL C6F C . 0.000 RFL C7F C . 0.000 RFL C7M C . 0.000 RFL HN3F H . 0.000 RFL HC6F H . 0.000 RFL H7M1 H . 0.000 RFL H7M2 H . 0.000 RFL H7M3 H . 0.000 RFL HM11 H . 0.000 RFL HM12 H . 0.000 RFL HM13 H . 0.000 RFL HM21 H . 0.000 RFL HM22 H . 0.000 RFL HM23 H . 0.000 RFL HC9F H . 0.000 RFL H1R1 H . 0.000 RFL H1R2 H . 0.000 RFL HC2R H . 0.000 RFL HO2R H . 0.000 RFL HC3R H . 0.000 RFL HO3R H . 0.000 RFL HC4R H . 0.000 RFL HO4R H . 0.000 RFL H5R1 H . 0.000 RFL H5R2 H . 0.000 RFL HOF1 H . 0.000 RFL HOA1 H . 0.000 RFL 'H5'1' H . 0.000 RFL 'H5'2' H . 0.000 RFL 'HC4'' H . 0.000 RFL 'HC3'' H . 0.000 RFL 'HO3'' H . 0.000 RFL 'HC2'' H . 0.000 RFL 'HO2'' H . 0.000 RFL 'HC1'' H . 0.000 RFL HC81 H . 0.000 RFL HC21 H . 0.000 RFL HN61 H . 0.000 RFL HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RFL PA OA1 single RFL PA OA2 double RFL PA 'O5'' single RFL PA OA3 single RFL OA1 HOA1 single RFL 'O5'' 'C5'' single RFL 'C5'' 'C4'' single RFL 'C5'' 'H5'1' single RFL 'C5'' 'H5'2' single RFL 'C4'' 'O4'' single RFL 'C4'' 'C3'' single RFL 'C4'' 'HC4'' single RFL 'O4'' 'C1'' single RFL 'C1'' N9 single RFL 'C1'' 'C2'' single RFL 'C1'' 'HC1'' single RFL N9 C4 single RFL N9 C8 single RFL C4 N3 single RFL C4 C5 double RFL N3 C2 double RFL C2 N1 single RFL C2 HC21 single RFL N1 C6 double RFL C6 N6 single RFL C6 C5 single RFL N6 HN61 single RFL N6 HN62 single RFL C5 N7 single RFL N7 C8 double RFL C8 HC81 single RFL 'C2'' 'O2'' single RFL 'C2'' 'C3'' single RFL 'C2'' 'HC2'' single RFL 'O2'' 'HO2'' single RFL 'C3'' 'O3'' single RFL 'C3'' 'HC3'' single RFL 'O3'' 'HO3'' single RFL OA3 PF single RFL PF OF1 single RFL PF OF2 double RFL PF O5R single RFL OF1 HOF1 single RFL O5R C5R single RFL C5R C4R single RFL C5R H5R1 single RFL C5R H5R2 single RFL C4R O4R single RFL C4R C3R single RFL C4R HC4R single RFL O4R HO4R single RFL C3R O3R single RFL C3R C2R single RFL C3R HC3R single RFL O3R HO3R single RFL C2R O2R single RFL C2R C1R single RFL C2R HC2R single RFL O2R HO2R single RFL C1R N10 single RFL C1R H1R1 single RFL C1R H1R2 single RFL N10 C10 single RFL N10 C9A single RFL C10 N1F double RFL C10 C4A single RFL N1F C2F single RFL C2F O2F double RFL C2F N3F single RFL N3F C4F single RFL N3F HN3F single RFL C4F O4F double RFL C4F C4A single RFL C4A N5F double RFL N5F C5A single RFL C9A C5A double RFL C9A C9F single RFL C5A C6F single RFL C9F C8F double RFL C9F HC9F single RFL C8F N8M single RFL C8F C7F single RFL N8M CM1 single RFL N8M CM2 single RFL CM1 HM11 single RFL CM1 HM12 single RFL CM1 HM13 single RFL CM2 HM21 single RFL CM2 HM22 single RFL CM2 HM23 single RFL C6F C7F double RFL C6F HC6F single RFL C7F C7M single RFL C7M H7M1 single RFL C7M H7M2 single RFL C7M H7M3 single # data_comp_RG1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RG1 'C1'' C . 0.000 RG1 'C2'' C . 0.000 RG1 'C3'' C . 0.000 RG1 'C4'' C . 0.000 RG1 'C5'' C . 0.000 RG1 'C6'' C . 0.000 RG1 'O1'' O . 0.000 RG1 'O2'' O . 0.000 RG1 'O3'' O . 0.000 RG1 'O4'' O . 0.000 RG1 'O5'' O . 0.000 RG1 'O6'' O . 0.000 RG1 C1 C . 0.000 RG1 CM1 C . 0.000 RG1 CM2 C . 0.000 RG1 C2 C . 0.000 RG1 C3 C . 0.000 RG1 C4 C . 0.000 RG1 C5 C . 0.000 RG1 CM3 C . 0.000 RG1 C6 C . 0.000 RG1 C7 C . 0.000 RG1 C8 C . 0.000 RG1 C9 C . 0.000 RG1 CM4 C . 0.000 RG1 C10 C . 0.000 RG1 C11 C . 0.000 RG1 C12 C . 0.000 RG1 C13 C . 0.000 RG1 CM5 C . 0.000 RG1 C14 C . 0.000 RG1 C15 C . 0.000 RG1 C16 C . 0.000 RG1 C17 C . 0.000 RG1 C18 C . 0.000 RG1 CM6 C . 0.000 RG1 C19 C . 0.000 RG1 C20 C . 0.000 RG1 C21 C . 0.000 RG1 C22 C . 0.000 RG1 CM7 C . 0.000 RG1 C23 C . 0.000 RG1 C24 C . 0.000 RG1 C25 C . 0.000 RG1 C26 C . 0.000 RG1 CM8 C . 0.000 RG1 C27 C . 0.000 RG1 C28 C . 0.000 RG1 C29 C . 0.000 RG1 C30 C . 0.000 RG1 CM9 C . 0.000 RG1 CM0 C . 0.000 RG1 'H1'' H . 0.000 RG1 'H2'' H . 0.000 RG1 'HO2'' H . 0.000 RG1 'H3'' H . 0.000 RG1 'HO3'' H . 0.000 RG1 'H4'' H . 0.000 RG1 'HO4'' H . 0.000 RG1 'H5'' H . 0.000 RG1 'H6'1' H . 0.000 RG1 'H6'2' H . 0.000 RG1 'HO6'' H . 0.000 RG1 HM11 H . 0.000 RG1 HM12 H . 0.000 RG1 HM13 H . 0.000 RG1 HM21 H . 0.000 RG1 HM22 H . 0.000 RG1 HM23 H . 0.000 RG1 H21 H . 0.000 RG1 H22 H . 0.000 RG1 H31 H . 0.000 RG1 H32 H . 0.000 RG1 H41 H . 0.000 RG1 H42 H . 0.000 RG1 HM31 H . 0.000 RG1 HM32 H . 0.000 RG1 HM33 H . 0.000 RG1 H6 H . 0.000 RG1 H7 H . 0.000 RG1 H8 H . 0.000 RG1 HM41 H . 0.000 RG1 HM42 H . 0.000 RG1 HM43 H . 0.000 RG1 H10 H . 0.000 RG1 H11 H . 0.000 RG1 H12 H . 0.000 RG1 HM51 H . 0.000 RG1 HM52 H . 0.000 RG1 HM53 H . 0.000 RG1 H14 H . 0.000 RG1 H15 H . 0.000 RG1 H16 H . 0.000 RG1 H17 H . 0.000 RG1 HM61 H . 0.000 RG1 HM62 H . 0.000 RG1 HM63 H . 0.000 RG1 H19 H . 0.000 RG1 H20 H . 0.000 RG1 H_21 H . 0.000 RG1 HM71 H . 0.000 RG1 HM72 H . 0.000 RG1 HM73 H . 0.000 RG1 H23 H . 0.000 RG1 H24 H . 0.000 RG1 H25 H . 0.000 RG1 HM81 H . 0.000 RG1 HM82 H . 0.000 RG1 HM83 H . 0.000 RG1 H27 H . 0.000 RG1 H28 H . 0.000 RG1 H29 H . 0.000 RG1 HM91 H . 0.000 RG1 HM92 H . 0.000 RG1 HM93 H . 0.000 RG1 HM01 H . 0.000 RG1 HM02 H . 0.000 RG1 HM03 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RG1 'C1'' 'C2'' single RG1 'C1'' 'O1'' single RG1 'C1'' 'O5'' single RG1 'C1'' 'H1'' single RG1 'C2'' 'C3'' single RG1 'C2'' 'O2'' single RG1 'C2'' 'H2'' single RG1 'C3'' 'C4'' single RG1 'C3'' 'O3'' single RG1 'C3'' 'H3'' single RG1 'C4'' 'C5'' single RG1 'C4'' 'O4'' single RG1 'C4'' 'H4'' single RG1 'C5'' 'C6'' single RG1 'C5'' 'O5'' single RG1 'C5'' 'H5'' single RG1 'C6'' 'O6'' single RG1 'C6'' 'H6'1' single RG1 'C6'' 'H6'2' single RG1 'O1'' C1 single RG1 'O2'' 'HO2'' single RG1 'O3'' 'HO3'' single RG1 'O4'' 'HO4'' single RG1 'O6'' 'HO6'' single RG1 C1 C2 single RG1 C1 CM1 single RG1 C1 CM2 single RG1 CM1 HM11 single RG1 CM1 HM12 single RG1 CM1 HM13 single RG1 CM2 HM21 single RG1 CM2 HM22 single RG1 CM2 HM23 single RG1 C2 C3 single RG1 C2 H21 single RG1 C2 H22 single RG1 C3 C4 single RG1 C3 H31 single RG1 C3 H32 single RG1 C4 C5 single RG1 C4 H41 single RG1 C4 H42 single RG1 C5 C6 double RG1 C5 CM3 single RG1 CM3 HM31 single RG1 CM3 HM32 single RG1 CM3 HM33 single RG1 C6 C7 single RG1 C6 H6 single RG1 C7 C8 double RG1 C7 H7 single RG1 C8 C9 single RG1 C8 H8 single RG1 C9 C10 double RG1 C9 CM4 single RG1 CM4 HM41 single RG1 CM4 HM42 single RG1 CM4 HM43 single RG1 C10 C11 single RG1 C10 H10 single RG1 C11 C12 double RG1 C11 H11 single RG1 C12 C13 single RG1 C12 H12 single RG1 C13 C14 double RG1 C13 CM5 single RG1 CM5 HM51 single RG1 CM5 HM52 single RG1 CM5 HM53 single RG1 C14 C15 single RG1 C14 H14 single RG1 C15 C16 double RG1 C15 H15 single RG1 C16 C17 single RG1 C16 H16 single RG1 C17 C18 double RG1 C17 H17 single RG1 C18 C19 single RG1 C18 CM6 single RG1 CM6 HM61 single RG1 CM6 HM62 single RG1 CM6 HM63 single RG1 C19 C20 double RG1 C19 H19 single RG1 C20 C21 single RG1 C20 H20 single RG1 C21 C22 double RG1 C21 H_21 single RG1 C22 C23 single RG1 C22 CM7 single RG1 CM7 HM71 single RG1 CM7 HM72 single RG1 CM7 HM73 single RG1 C23 C24 double RG1 C23 H23 single RG1 C24 C25 single RG1 C24 H24 single RG1 C25 C26 double RG1 C25 H25 single RG1 C26 C27 single RG1 C26 CM8 single RG1 CM8 HM81 single RG1 CM8 HM82 single RG1 CM8 HM83 single RG1 C27 C28 double RG1 C27 H27 single RG1 C28 C29 single RG1 C28 H28 single RG1 C29 C30 double RG1 C29 H29 single RG1 C30 CM9 single RG1 C30 CM0 single RG1 CM9 HM91 single RG1 CM9 HM92 single RG1 CM9 HM93 single RG1 CM0 HM01 single RG1 CM0 HM02 single RG1 CM0 HM03 single # data_comp_RGS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RGS C1 C . 0.000 RGS O1A O . 0.000 RGS O1B O . 0.000 RGS C2 C . 0.000 RGS N2 N . 0.000 RGS C3 C . 0.000 RGS C4 C . 0.000 RGS N4 N . 0.000 RGS C C . 0.000 RGS O O . 0.000 RGS CA C . 0.000 RGS N N . 0.000 RGS C5 C . 0.000 RGS O5 O . 0.000 RGS C6 C . 0.000 RGS C7 C . 0.000 RGS O7A O . 0.000 RGS O7B O . 0.000 RGS CB C . 0.000 RGS SG S . 0.000 RGS SG* S . 0.000 RGS CB* C . 0.000 RGS CA* C . 0.000 RGS N* N . 0.000 RGS C5* C . 0.000 RGS O5* O . 0.000 RGS C6* C . 0.000 RGS C7* C . 0.000 RGS O7A* O . 0.000 RGS O7B* O . 0.000 RGS C* C . 0.000 RGS O* O . 0.000 RGS N4* N . 0.000 RGS C4* C . 0.000 RGS C3* C . 0.000 RGS C2* C . 0.000 RGS N2* N . 0.000 RGS C1* C . 0.000 RGS O1A* O . 0.000 RGS O1B* O . 0.000 RGS HOB1 H . 0.000 RGS H2 H . 0.000 RGS HN21 H . 0.000 RGS HN22 H . 0.000 RGS H31 H . 0.000 RGS H32 H . 0.000 RGS H41 H . 0.000 RGS H42 H . 0.000 RGS HN4 H . 0.000 RGS HA H . 0.000 RGS HN H . 0.000 RGS H61 H . 0.000 RGS H62 H . 0.000 RGS HOB7 H . 0.000 RGS HB1 H . 0.000 RGS HB2 H . 0.000 RGS HB*1 H . 0.000 RGS HB*2 H . 0.000 RGS HA* H . 0.000 RGS HN* H . 0.000 RGS H6*1 H . 0.000 RGS H6*2 H . 0.000 RGS HO7* H . 0.000 RGS HN4* H . 0.000 RGS H4*1 H . 0.000 RGS H4*2 H . 0.000 RGS H3*1 H . 0.000 RGS H3*2 H . 0.000 RGS H2* H . 0.000 RGS H2*1 H . 0.000 RGS H2*2 H . 0.000 RGS HO1* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RGS C1 O1A double RGS C1 O1B single RGS C1 C2 single RGS O1B HOB1 single RGS C2 N2 single RGS C2 C3 single RGS C2 H2 single RGS N2 HN21 single RGS N2 HN22 single RGS C3 C4 single RGS C3 H31 single RGS C3 H32 single RGS C4 N4 single RGS C4 H41 single RGS C4 H42 single RGS N4 C single RGS N4 HN4 single RGS C O double RGS C CA single RGS CA N single RGS CA CB single RGS CA HA single RGS N C5 single RGS N HN single RGS C5 O5 double RGS C5 C6 single RGS C6 C7 single RGS C6 H61 single RGS C6 H62 single RGS C7 O7A double RGS C7 O7B single RGS O7B HOB7 single RGS CB SG single RGS CB HB1 single RGS CB HB2 single RGS SG SG* single RGS SG* CB* single RGS CB* CA* single RGS CB* HB*1 single RGS CB* HB*2 single RGS CA* C* single RGS CA* N* single RGS CA* HA* single RGS N* C5* single RGS N* HN* single RGS C5* O5* double RGS C5* C6* single RGS C6* C7* single RGS C6* H6*1 single RGS C6* H6*2 single RGS C7* O7A* double RGS C7* O7B* single RGS O7B* HO7* single RGS C* N4* single RGS C* O* double RGS N4* C4* single RGS N4* HN4* single RGS C4* C3* single RGS C4* H4*1 single RGS C4* H4*2 single RGS C3* C2* single RGS C3* H3*1 single RGS C3* H3*2 single RGS C2* C1* single RGS C2* N2* single RGS C2* H2* single RGS N2* H2*1 single RGS N2* H2*2 single RGS C1* O1A* double RGS C1* O1B* single RGS O1B* HO1* single # data_comp_RHA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RHA C1 C . 0.000 RHA O1 O . 0.000 RHA C2 C . 0.000 RHA O2 O . 0.000 RHA C3 C . 0.000 RHA O3 O . 0.000 RHA C4 C . 0.000 RHA O4 O . 0.000 RHA C5 C . 0.000 RHA O5 O . 0.000 RHA C6 C . 0.000 RHA P P . 0.000 RHA O1P O . 0.000 RHA O2P O . 0.000 RHA O3P O . 0.000 RHA H1 H . 0.000 RHA H2 H . 0.000 RHA H3 H . 0.000 RHA H4 H . 0.000 RHA H5 H . 0.000 RHA H61 H . 0.000 RHA H62 H . 0.000 RHA H63 H . 0.000 RHA HO2 H . 0.000 RHA HO3 H . 0.000 RHA HO4 H . 0.000 RHA HOP2 H . 0.000 RHA HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RHA C1 O1 single RHA C1 C2 single RHA C1 O5 single RHA C1 H1 single RHA O1 P single RHA C2 O2 single RHA C2 C3 single RHA C2 H2 single RHA O2 HO2 single RHA C3 O3 single RHA C3 C4 single RHA C3 H3 single RHA O3 HO3 single RHA C4 O4 single RHA C4 C5 single RHA C4 H4 single RHA O4 HO4 single RHA C5 O5 single RHA C5 C6 single RHA C5 H5 single RHA C6 H61 single RHA C6 H62 single RHA C6 H63 single RHA P O1P double RHA P O2P single RHA P O3P single RHA O2P HOP2 single RHA O3P HOP3 single # data_comp_RHD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RHD RH RH . 3.000 RHD N1 N . 0.000 RHD N2 N . 0.000 RHD N3 N . 0.000 RHD N4 N . 0.000 RHD N5 N . 0.000 RHD N6 N . 0.000 RHD HN11 H . 0.000 RHD HN12 H . 0.000 RHD HN13 H . 0.000 RHD HN21 H . 0.000 RHD HN22 H . 0.000 RHD HN23 H . 0.000 RHD HN31 H . 0.000 RHD HN32 H . 0.000 RHD HN33 H . 0.000 RHD HN41 H . 0.000 RHD HN42 H . 0.000 RHD HN43 H . 0.000 RHD HN51 H . 0.000 RHD HN52 H . 0.000 RHD HN53 H . 0.000 RHD HN61 H . 0.000 RHD HN62 H . 0.000 RHD HN63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RHD RH N1 single RHD RH N2 single RHD RH N3 single RHD RH N4 single RHD RH N5 single RHD RH N6 single RHD N1 HN11 single RHD N1 HN12 single RHD N1 HN13 single RHD N2 HN21 single RHD N2 HN22 single RHD N2 HN23 single RHD N3 HN31 single RHD N3 HN32 single RHD N3 HN33 single RHD N4 HN41 single RHD N4 HN42 single RHD N4 HN43 single RHD N5 HN51 single RHD N5 HN52 single RHD N5 HN53 single RHD N6 HN61 single RHD N6 HN62 single RHD N6 HN63 single # data_comp_RHS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RHS 'N'' N . 0.000 RHS 'C'' C . 0.000 RHS 'O'' O . 0.000 RHS 'C2'' C . 0.000 RHS CT1 C . 0.000 RHS CT2 C . 0.000 RHS CT3 C . 0.000 RHS CT4 C . 0.000 RHS 'C1'' C . 0.000 RHS C C . 0.000 RHS O O . 0.000 RHS N N . 0.000 RHS C3 C . 0.000 RHS C4 C . 0.000 RHS C5 C . 0.000 RHS C2 C . 0.000 RHS C1 C . 0.000 RHS 'HN'1' H . 0.000 RHS 'HN'2' H . 0.000 RHS 'H2'' H . 0.000 RHS HT21 H . 0.000 RHS HT22 H . 0.000 RHS HT23 H . 0.000 RHS HT31 H . 0.000 RHS HT32 H . 0.000 RHS HT33 H . 0.000 RHS HT41 H . 0.000 RHS HT42 H . 0.000 RHS HT43 H . 0.000 RHS 'H1'1' H . 0.000 RHS 'H1'2' H . 0.000 RHS HN H . 0.000 RHS H3 H . 0.000 RHS H41 H . 0.000 RHS H42 H . 0.000 RHS H51 H . 0.000 RHS H52 H . 0.000 RHS H53 H . 0.000 RHS H21 H . 0.000 RHS H22 H . 0.000 RHS H11 H . 0.000 RHS H12 H . 0.000 RHS H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RHS 'N'' 'C'' single RHS 'N'' 'HN'1' single RHS 'N'' 'HN'2' single RHS 'C'' 'O'' double RHS 'C'' 'C2'' single RHS 'C2'' CT1 single RHS 'C2'' 'C1'' single RHS 'C2'' 'H2'' single RHS CT1 CT2 single RHS CT1 CT3 single RHS CT1 CT4 single RHS CT2 HT21 single RHS CT2 HT22 single RHS CT2 HT23 single RHS CT3 HT31 single RHS CT3 HT32 single RHS CT3 HT33 single RHS CT4 HT41 single RHS CT4 HT42 single RHS CT4 HT43 single RHS 'C1'' C single RHS 'C1'' 'H1'1' single RHS 'C1'' 'H1'2' single RHS C O double RHS C N single RHS N C3 single RHS N HN single RHS C3 C4 single RHS C3 C2 single RHS C3 H3 single RHS C4 C5 single RHS C4 H41 single RHS C4 H42 single RHS C5 H51 single RHS C5 H52 single RHS C5 H53 single RHS C2 C1 single RHS C2 H21 single RHS C2 H22 single RHS C1 H11 single RHS C1 H12 single RHS C1 H13 single # data_comp_RIA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RIA P P . 0.000 RIA O1P O . 0.000 RIA O2P O . 0.000 RIA O3P O . 0.000 RIA O5* O . 0.000 RIA C5* C . 0.000 RIA C4* C . 0.000 RIA O4* O . 0.000 RIA C3* C . 0.000 RIA O3* O . 0.000 RIA C2* C . 0.000 RIA O2* O . 0.000 RIA C1* C . 0.000 RIA N9 N . 0.000 RIA C8 C . 0.000 RIA N7 N . 0.000 RIA C5 C . 0.000 RIA C6 C . 0.000 RIA N6 N . 0.000 RIA N1 N . 0.000 RIA C2 C . 0.000 RIA N3 N . 0.000 RIA C4 C . 0.000 RIA 'C1'' C . 0.000 RIA 'O1'' O . 0.000 RIA 'C2'' C . 0.000 RIA 'O2'' O . 0.000 RIA 'C3'' C . 0.000 RIA 'O3'' O . 0.000 RIA 'C4'' C . 0.000 RIA 'C5'' C . 0.000 RIA 'O5'' O . 0.000 RIA 'P'' P . 0.000 RIA 'O1P'' O . 0.000 RIA 'O2P'' O . 0.000 RIA 'O3P'' O . 0.000 RIA HOP2 H . 0.000 RIA HOP3 H . 0.000 RIA H5*1 H . 0.000 RIA H5*2 H . 0.000 RIA H4* H . 0.000 RIA H3* H . 0.000 RIA HO3* H . 0.000 RIA H2* H . 0.000 RIA H1* H . 0.000 RIA H8 H . 0.000 RIA H2 H . 0.000 RIA HN61 H . 0.000 RIA HN62 H . 0.000 RIA 'H1'' H . 0.000 RIA 'H2'' H . 0.000 RIA 'HO2'' H . 0.000 RIA 'H3'' H . 0.000 RIA 'HO3'' H . 0.000 RIA 'H4'' H . 0.000 RIA 'H5'1' H . 0.000 RIA 'H5'2' H . 0.000 RIA 'HO'2' H . 0.000 RIA 'HO'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RIA P O1P double RIA P O2P single RIA P O3P single RIA P O5* single RIA O2P HOP2 single RIA O3P HOP3 single RIA O5* C5* single RIA C5* C4* single RIA C5* H5*1 single RIA C5* H5*2 single RIA C4* O4* single RIA C4* C3* single RIA C4* H4* single RIA O4* C1* single RIA C3* O3* single RIA C3* C2* single RIA C3* H3* single RIA O3* HO3* single RIA C2* O2* single RIA C2* C1* single RIA C2* H2* single RIA O2* 'C1'' single RIA C1* N9 single RIA C1* H1* single RIA N9 C8 single RIA N9 C4 single RIA C8 N7 double RIA C8 H8 single RIA N7 C5 single RIA C5 C6 single RIA C5 C4 double RIA C6 N6 single RIA C6 N1 double RIA N6 HN61 single RIA N6 HN62 single RIA N1 C2 single RIA C2 N3 double RIA C2 H2 single RIA N3 C4 single RIA 'C1'' 'C2'' single RIA 'C1'' 'O1'' single RIA 'C1'' 'H1'' single RIA 'O1'' 'C4'' single RIA 'C2'' 'C3'' single RIA 'C2'' 'O2'' single RIA 'C2'' 'H2'' single RIA 'O2'' 'HO2'' single RIA 'C3'' 'C4'' single RIA 'C3'' 'O3'' single RIA 'C3'' 'H3'' single RIA 'O3'' 'HO3'' single RIA 'C4'' 'C5'' single RIA 'C4'' 'H4'' single RIA 'C5'' 'O5'' single RIA 'C5'' 'H5'1' single RIA 'C5'' 'H5'2' single RIA 'O5'' 'P'' single RIA 'P'' 'O1P'' double RIA 'P'' 'O2P'' single RIA 'P'' 'O3P'' single RIA 'O2P'' 'HO'2' single RIA 'O3P'' 'HO'3' single # data_comp_RIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RIC N3 N . 0.000 RIC N1 N . 0.000 RIC C2 C . 0.000 RIC C7A C . 0.000 RIC C3A C . 0.000 RIC C4 C . 0.000 RIC C5 C . 0.000 RIC C6 C . 0.000 RIC C7 C . 0.000 RIC C8 C . 0.000 RIC C9 C . 0.000 RIC PN P . 0.000 RIC OP1 O . 0.000 RIC OP2 O . 0.000 RIC OP3 O . 0.000 RIC O6Q O . 0.000 RIC C5Q C . 0.000 RIC C4Q C . 0.000 RIC O5Q O . 0.000 RIC C3Q C . 0.000 RIC O3Q O . 0.000 RIC C2Q C . 0.000 RIC O2Q O . 0.000 RIC C1Q C . 0.000 RIC HOP2 H . 0.000 RIC HOP3 H . 0.000 RIC HC51 H . 0.000 RIC HC52 H . 0.000 RIC HC4Q H . 0.000 RIC HC3Q H . 0.000 RIC HC2Q H . 0.000 RIC HO3Q H . 0.000 RIC HO2Q H . 0.000 RIC H1Q1 H . 0.000 RIC H21 H . 0.000 RIC H41 H . 0.000 RIC H81 H . 0.000 RIC H82 H . 0.000 RIC H83 H . 0.000 RIC H91 H . 0.000 RIC H92 H . 0.000 RIC H93 H . 0.000 RIC H71 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RIC N3 C2 double RIC N3 C3A single RIC N1 C2 single RIC N1 C7A single RIC N1 C1Q single RIC C2 H21 single RIC C7A C3A double RIC C7A C7 single RIC C3A C4 single RIC C4 C5 double RIC C4 H41 single RIC C5 C6 single RIC C5 C8 single RIC C6 C7 double RIC C6 C9 single RIC C7 H71 single RIC C8 H81 single RIC C8 H82 single RIC C8 H83 single RIC C9 H91 single RIC C9 H92 single RIC C9 H93 single RIC PN OP1 double RIC PN OP2 single RIC PN OP3 single RIC PN O6Q single RIC OP2 HOP2 single RIC OP3 HOP3 single RIC O6Q C5Q single RIC C5Q C4Q single RIC C5Q HC51 single RIC C5Q HC52 single RIC C4Q O5Q single RIC C4Q C3Q single RIC C4Q HC4Q single RIC O5Q C1Q single RIC C3Q O3Q single RIC C3Q C2Q single RIC C3Q HC3Q single RIC O3Q HO3Q single RIC C2Q O2Q single RIC C2Q C1Q single RIC C2Q HC2Q single RIC O2Q HO2Q single RIC C1Q H1Q1 single # data_comp_RIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RIN N N . 0.000 RIN CA C . 0.000 RIN CB C . 0.000 RIN CG C . 0.000 RIN CD C . 0.000 RIN CE C . 0.000 RIN CZ C . 0.000 RIN C5 C . 0.000 RIN C4 C . 0.000 RIN C3 C . 0.000 RIN C2 C . 0.000 RIN C1 C . 0.000 RIN N1 N . 0.000 RIN C C . 0.000 RIN O O . 0.000 RIN H H . 0.000 RIN HN2 H . 0.000 RIN HA H . 0.000 RIN HB1 H . 0.000 RIN HB2 H . 0.000 RIN HG1 H . 0.000 RIN HG2 H . 0.000 RIN HD1 H . 0.000 RIN HD2 H . 0.000 RIN HE1 H . 0.000 RIN HE2 H . 0.000 RIN HZ1 H . 0.000 RIN HZ2 H . 0.000 RIN H51 H . 0.000 RIN H52 H . 0.000 RIN H41 H . 0.000 RIN H42 H . 0.000 RIN H31 H . 0.000 RIN H32 H . 0.000 RIN H21 H . 0.000 RIN H22 H . 0.000 RIN H11 H . 0.000 RIN H12 H . 0.000 RIN HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RIN N CA single RIN N H single RIN N HN2 single RIN CA CB single RIN CA C single RIN CA HA single RIN CB CG single RIN CB HB1 single RIN CB HB2 single RIN CG CD single RIN CG HG1 single RIN CG HG2 single RIN CD CE single RIN CD HD1 single RIN CD HD2 single RIN CE CZ single RIN CE HE1 single RIN CE HE2 single RIN CZ C5 single RIN CZ HZ1 single RIN CZ HZ2 single RIN C5 C4 single RIN C5 H51 single RIN C5 H52 single RIN C4 C3 single RIN C4 H41 single RIN C4 H42 single RIN C3 C2 single RIN C3 H31 single RIN C3 H32 single RIN C2 C1 single RIN C2 H21 single RIN C2 H22 single RIN C1 N1 single RIN C1 H11 single RIN C1 H12 single RIN N1 C single RIN N1 HN1 single RIN C O double # data_comp_RIT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RIT C1 C . 0.000 RIT C2 C . 0.000 RIT S3 S . 0.000 RIT C4 C . 0.000 RIT N5 N . 0.000 RIT C6 C . 0.000 RIT O7 O . 0.000 RIT C10 C . 0.000 RIT N11 N . 0.000 RIT C12 C . 0.000 RIT C13 C . 0.000 RIT C14 C . 0.000 RIT C15 C . 0.000 RIT C18 C . 0.000 RIT C19 C . 0.000 RIT N20 N . 0.000 RIT C21 C . 0.000 RIT O24 O . 0.000 RIT C26 C . 0.000 RIT C28 C . 0.000 RIT C31 C . 0.000 RIT C32 C . 0.000 RIT C33 C . 0.000 RIT C34 C . 0.000 RIT C35 C . 0.000 RIT O41 O . 0.000 RIT C44 C . 0.000 RIT C45 C . 0.000 RIT C48 C . 0.000 RIT C49 C . 0.000 RIT C50 C . 0.000 RIT C51 C . 0.000 RIT C52 C . 0.000 RIT N58 N . 0.000 RIT O61 O . 0.000 RIT C62 C . 0.000 RIT C64 C . 0.000 RIT C68 C . 0.000 RIT N74 N . 0.000 RIT C75 C . 0.000 RIT O76 O . 0.000 RIT C77 C . 0.000 RIT C80 C . 0.000 RIT S81 S . 0.000 RIT C82 C . 0.000 RIT N83 N . 0.000 RIT C85 C . 0.000 RIT C86 C . 0.000 RIT C90 C . 0.000 RIT C95 C . 0.000 RIT H1 H . 0.000 RIT H4 H . 0.000 RIT H61 H . 0.000 RIT H62 H . 0.000 RIT H11 H . 0.000 RIT H12 H . 0.000 RIT H13 H . 0.000 RIT H141 H . 0.000 RIT H142 H . 0.000 RIT H15 H . 0.000 RIT H19 H . 0.000 RIT H20 H . 0.000 RIT H261 H . 0.000 RIT H262 H . 0.000 RIT H31 H . 0.000 RIT H32 H . 0.000 RIT H33 H . 0.000 RIT H34 H . 0.000 RIT H35 H . 0.000 RIT HO4 H . 0.000 RIT H441 H . 0.000 RIT H442 H . 0.000 RIT H48 H . 0.000 RIT H49 H . 0.000 RIT H50 H . 0.000 RIT H51 H . 0.000 RIT H52 H . 0.000 RIT H58 H . 0.000 RIT H_62 H . 0.000 RIT H641 H . 0.000 RIT H642 H . 0.000 RIT H643 H . 0.000 RIT H681 H . 0.000 RIT H682 H . 0.000 RIT H683 H . 0.000 RIT H751 H . 0.000 RIT H752 H . 0.000 RIT H80 H . 0.000 RIT H85 H . 0.000 RIT H861 H . 0.000 RIT H862 H . 0.000 RIT H863 H . 0.000 RIT H901 H . 0.000 RIT H902 H . 0.000 RIT H903 H . 0.000 RIT H951 H . 0.000 RIT H952 H . 0.000 RIT H953 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RIT C1 C2 double RIT C1 N5 single RIT C1 H1 single RIT C2 C6 single RIT C2 S3 single RIT S3 C4 single RIT C4 N5 double RIT C4 H4 single RIT C6 O7 single RIT C6 H61 single RIT C6 H62 single RIT O7 C10 single RIT C10 N11 single RIT C10 O24 double RIT N11 C12 single RIT N11 H11 single RIT C12 C13 single RIT C12 C26 single RIT C12 H12 single RIT C13 C14 single RIT C13 O41 single RIT C13 H13 single RIT C14 C15 single RIT C14 H141 single RIT C14 H142 single RIT C15 N58 single RIT C15 C44 single RIT C15 H15 single RIT C18 N58 single RIT C18 C19 single RIT C18 O61 double RIT C19 C62 single RIT C19 N20 single RIT C19 H19 single RIT N20 C21 single RIT N20 H20 single RIT C21 N74 single RIT C21 O76 double RIT C26 C28 single RIT C26 H261 single RIT C26 H262 single RIT C28 C31 double RIT C28 C35 single RIT C31 C32 single RIT C31 H31 single RIT C32 C33 double RIT C32 H32 single RIT C33 C34 single RIT C33 H33 single RIT C34 C35 double RIT C34 H34 single RIT C35 H35 single RIT O41 HO4 single RIT C44 C45 single RIT C44 H441 single RIT C44 H442 single RIT C45 C48 double RIT C45 C52 single RIT C48 C49 single RIT C48 H48 single RIT C49 C50 double RIT C49 H49 single RIT C50 C51 single RIT C50 H50 single RIT C51 C52 double RIT C51 H51 single RIT C52 H52 single RIT N58 H58 single RIT C62 C64 single RIT C62 C68 single RIT C62 H_62 single RIT C64 H641 single RIT C64 H642 single RIT C64 H643 single RIT C68 H681 single RIT C68 H682 single RIT C68 H683 single RIT N74 C75 single RIT N74 C95 single RIT C75 C77 single RIT C75 H751 single RIT C75 H752 single RIT C77 C80 double RIT C77 N83 single RIT C80 S81 single RIT C80 H80 single RIT S81 C82 single RIT C82 N83 double RIT C82 C85 single RIT C85 C86 single RIT C85 C90 single RIT C85 H85 single RIT C86 H861 single RIT C86 H862 single RIT C86 H863 single RIT C90 H901 single RIT C90 H902 single RIT C90 H903 single RIT C95 H951 single RIT C95 H952 single RIT C95 H953 single # data_comp_RMN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RMN C1 C . 0.000 RMN C2 C . 0.000 RMN C3 C . 0.000 RMN C4 C . 0.000 RMN C5 C . 0.000 RMN C6 C . 0.000 RMN C7 C . 0.000 RMN C10 C . 0.000 RMN O8 O . 0.000 RMN O11 O . 0.000 RMN O12 O . 0.000 RMN H2 H . 0.000 RMN H3 H . 0.000 RMN H4 H . 0.000 RMN H5 H . 0.000 RMN H6 H . 0.000 RMN H7 H . 0.000 RMN HO8 H . 0.000 RMN HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RMN C1 C2 double RMN C1 C6 single RMN C1 C7 single RMN C2 C3 single RMN C2 H2 single RMN C3 C4 double RMN C3 H3 single RMN C4 C5 single RMN C4 H4 single RMN C5 C6 double RMN C5 H5 single RMN C6 H6 single RMN C7 C10 single RMN C7 O8 single RMN C7 H7 single RMN C10 O11 double RMN C10 O12 single RMN O8 HO8 single RMN O12 HO2 single # data_comp_RNG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RNG O O . 0.000 RNG C C . 0.000 RNG CA C . 0.000 RNG CH C . 0.000 RNG CG C . 0.000 RNG CF C . 0.000 RNG CE C . 0.000 RNG N1 N . 0.000 RNG C1 C . 0.000 RNG O1 O . 0.000 RNG CD C . 0.000 RNG CC C . 0.000 RNG CB C . 0.000 RNG C2 C . 0.000 RNG O2 O . 0.000 RNG N2 N . 0.000 RNG HA1 H . 0.000 RNG HA2 H . 0.000 RNG HH H . 0.000 RNG HG1 H . 0.000 RNG HG2 H . 0.000 RNG HF1 H . 0.000 RNG HF2 H . 0.000 RNG HE1 H . 0.000 RNG HE2 H . 0.000 RNG HD1 H . 0.000 RNG HD2 H . 0.000 RNG HC1 H . 0.000 RNG HC2 H . 0.000 RNG HB1 H . 0.000 RNG HB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RNG O C double RNG C CA single RNG CA CH single RNG CA HA1 single RNG CA HA2 single RNG CH CG single RNG CH N2 single RNG CH HH single RNG CG CF single RNG CG HG1 single RNG CG HG2 single RNG CF CE single RNG CF HF1 single RNG CF HF2 single RNG CE N1 single RNG CE HE1 single RNG CE HE2 single RNG N1 C1 single RNG N1 N2 single RNG C1 CD single RNG C1 O1 double RNG CD CC single RNG CD HD1 single RNG CD HD2 single RNG CC CB single RNG CC HC1 single RNG CC HC2 single RNG CB C2 single RNG CB HB1 single RNG CB HB2 single RNG C2 O2 double RNG C2 N2 single # data_comp_RO2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RO2 C1 C . 0.000 RO2 C3 C . 0.000 RO2 O3 O . 0.000 RO2 C4 C . 0.000 RO2 C2 C . 0.000 RO2 C6 C . 0.000 RO2 C5 C . 0.000 RO2 C7 C . 0.000 RO2 N1 N . 0.000 RO2 C8 C . 0.000 RO2 C9 C . 0.000 RO2 N2 N . 0.000 RO2 C10 C . 0.000 RO2 C11 C . 0.000 RO2 C12 C . 0.000 RO2 C13 C . 0.000 RO2 C14 C . 0.000 RO2 N3 N . 0.000 RO2 C15 C . 0.000 RO2 C16 C . 0.000 RO2 N4 N . 0.000 RO2 C17 C . 0.000 RO2 C18 C . 0.000 RO2 C19 C . 0.000 RO2 N7 N . 0.000 RO2 N5 N . 0.000 RO2 C21 C . 0.000 RO2 C22 C . 0.000 RO2 N6 N . 0.000 RO2 C23 C . 0.000 RO2 C24 C . 0.000 RO2 C25 C . 0.000 RO2 H1 H . 0.000 RO2 HO3 H . 0.000 RO2 H4 H . 0.000 RO2 H6 H . 0.000 RO2 H5 H . 0.000 RO2 HN1 H . 0.000 RO2 H10 H . 0.000 RO2 H11 H . 0.000 RO2 H13 H . 0.000 RO2 HN4 H . 0.000 RO2 H17 H . 0.000 RO2 H18 H . 0.000 RO2 H211 H . 0.000 RO2 H212 H . 0.000 RO2 H221 H . 0.000 RO2 H222 H . 0.000 RO2 H231 H . 0.000 RO2 H232 H . 0.000 RO2 H241 H . 0.000 RO2 H242 H . 0.000 RO2 H253 H . 0.000 RO2 H252 H . 0.000 RO2 H251 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RO2 C1 C3 double RO2 C1 C5 single RO2 C1 H1 single RO2 C3 C4 single RO2 C3 O3 single RO2 O3 HO3 single RO2 C4 C2 double RO2 C4 H4 single RO2 C2 C6 single RO2 C2 C7 single RO2 C6 C5 double RO2 C6 H6 single RO2 C5 H5 single RO2 C7 N1 single RO2 C7 N2 double RO2 N1 C8 single RO2 N1 HN1 single RO2 C8 C9 double RO2 C8 C13 single RO2 C9 N2 single RO2 C9 C10 single RO2 C10 C11 double RO2 C10 H10 single RO2 C11 C12 single RO2 C11 H11 single RO2 C12 C13 double RO2 C12 C14 single RO2 C13 H13 single RO2 C14 N3 double RO2 C14 N4 single RO2 N3 C15 single RO2 C15 C16 single RO2 C15 N7 double RO2 C16 N4 single RO2 C16 C17 double RO2 N4 HN4 single RO2 C17 C18 single RO2 C17 H17 single RO2 C18 C19 double RO2 C18 H18 single RO2 C19 N7 single RO2 C19 N5 single RO2 N5 C21 single RO2 N5 C24 single RO2 C21 C22 single RO2 C21 H211 single RO2 C21 H212 single RO2 C22 N6 single RO2 C22 H221 single RO2 C22 H222 single RO2 N6 C23 single RO2 N6 C25 single RO2 C23 C24 single RO2 C23 H231 single RO2 C23 H232 single RO2 C24 H241 single RO2 C24 H242 single RO2 C25 H251 single RO2 C25 H252 single RO2 C25 H253 single # data_comp_RO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RO4 O1 O . 0.000 RO4 O3 O . 0.000 RO4 O4 O . 0.000 RO4 O29 O . 0.000 RO4 O30 O . 0.000 RO4 O2 O . 0.000 RO4 N6 N . 0.000 RO4 N7 N . 0.000 RO4 N5 N . 0.000 RO4 C8 C . 0.000 RO4 C11 C . 0.000 RO4 C13 C . 0.000 RO4 C28 C . 0.000 RO4 C10 C . 0.000 RO4 C12 C . 0.000 RO4 C14 C . 0.000 RO4 C16 C . 0.000 RO4 C20 C . 0.000 RO4 C9 C . 0.000 RO4 C31 C . 0.000 RO4 C15 C . 0.000 RO4 C19 C . 0.000 RO4 C32 C . 0.000 RO4 C17 C . 0.000 RO4 C18 C . 0.000 RO4 C21 C . 0.000 RO4 C22 C . 0.000 RO4 C27 C . 0.000 RO4 HO2 H . 0.000 RO4 HN6 H . 0.000 RO4 HN7 H . 0.000 RO4 HN5 H . 0.000 RO4 H10 H . 0.000 RO4 H12 H . 0.000 RO4 H14 H . 0.000 RO4 H16 H . 0.000 RO4 H20 H . 0.000 RO4 H91 H . 0.000 RO4 H92 H . 0.000 RO4 H311 H . 0.000 RO4 H312 H . 0.000 RO4 H151 H . 0.000 RO4 H152 H . 0.000 RO4 H191 H . 0.000 RO4 H192 H . 0.000 RO4 H321 H . 0.000 RO4 H322 H . 0.000 RO4 H323 H . 0.000 RO4 H171 H . 0.000 RO4 H172 H . 0.000 RO4 H173 H . 0.000 RO4 H181 H . 0.000 RO4 H182 H . 0.000 RO4 H183 H . 0.000 RO4 H211 H . 0.000 RO4 H212 H . 0.000 RO4 H213 H . 0.000 RO4 H221 H . 0.000 RO4 H222 H . 0.000 RO4 H223 H . 0.000 RO4 H271 H . 0.000 RO4 H272 H . 0.000 RO4 H273 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RO4 O1 C8 double RO4 O3 C11 double RO4 O4 C13 double RO4 O29 C28 double RO4 O30 C28 single RO4 O30 C31 single RO4 O2 N6 single RO4 O2 HO2 single RO4 N6 C8 single RO4 N6 HN6 single RO4 N7 C13 single RO4 N7 C14 single RO4 N7 HN7 single RO4 N5 C11 single RO4 N5 C12 single RO4 N5 HN5 single RO4 C8 C9 single RO4 C11 C10 single RO4 C13 C12 single RO4 C28 C14 single RO4 C10 C9 single RO4 C10 C15 single RO4 C10 H10 single RO4 C12 C19 single RO4 C12 H12 single RO4 C14 C27 single RO4 C14 H14 single RO4 C16 C15 single RO4 C16 C17 single RO4 C16 C18 single RO4 C16 H16 single RO4 C20 C19 single RO4 C20 C21 single RO4 C20 C22 single RO4 C20 H20 single RO4 C9 H91 single RO4 C9 H92 single RO4 C31 C32 single RO4 C31 H311 single RO4 C31 H312 single RO4 C15 H151 single RO4 C15 H152 single RO4 C19 H191 single RO4 C19 H192 single RO4 C32 H321 single RO4 C32 H322 single RO4 C32 H323 single RO4 C17 H171 single RO4 C17 H172 single RO4 C17 H173 single RO4 C18 H181 single RO4 C18 H182 single RO4 C18 H183 single RO4 C21 H211 single RO4 C21 H212 single RO4 C21 H213 single RO4 C22 H221 single RO4 C22 H222 single RO4 C22 H223 single RO4 C27 H271 single RO4 C27 H272 single RO4 C27 H273 single # data_comp_RON # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RON N N . 0.000 RON CA C . 0.000 RON CB C . 0.000 RON CG C . 0.000 RON C C . 0.000 RON CD C . 0.000 RON O O . 0.000 RON OXT O . 0.000 RON HN1 H . 0.000 RON HN2 H . 0.000 RON HA H . 0.000 RON HB1 H . 0.000 RON HB2 H . 0.000 RON HG1 H . 0.000 RON HG2 H . 0.000 RON HXT H . 0.000 RON HD1 H . 0.000 RON HD2 H . 0.000 RON HD3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RON N CA single RON N HN1 single RON N HN2 single RON CA CB single RON CA C single RON CA HA single RON CB CG single RON CB HB1 single RON CB HB2 single RON CG CD single RON CG HG1 single RON CG HG2 single RON C O double RON C OXT single RON CD HD1 single RON CD HD2 single RON CD HD3 single RON OXT HXT single # data_comp_RPD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RPD O1P O . 0.000 RPD O2P O . 0.000 RPD O3P O . 0.000 RPD P P . 0.000 RPD O5* O . 0.000 RPD C5* C . 0.000 RPD C4* C . 0.000 RPD O4* O . 0.000 RPD C3* C . 0.000 RPD O3* O . 0.000 RPD C2* C . 0.000 RPD O2* O . 0.000 RPD C1* C . 0.000 RPD N1 N . 0.000 RPD C2 C . 0.000 RPD O2 O . 0.000 RPD N3 N . 0.000 RPD C4 C . 0.000 RPD O4 O . 0.000 RPD C5A C . 0.000 RPD C6A C . 0.000 RPD C7A C . 0.000 RPD C8A C . 0.000 RPD C9A C . 0.000 RPD O91A O . 0.000 RPD O92A O . 0.000 RPD N10A N . 0.000 RPD O10A O . 0.000 RPD C11A C . 0.000 RPD O11A O . 0.000 RPD HO2P H . 0.000 RPD HO3P H . 0.000 RPD H5*1 H . 0.000 RPD H5*2 H . 0.000 RPD H4 H . 0.000 RPD H3 H . 0.000 RPD H2 H . 0.000 RPD HO2* H . 0.000 RPD HO3* H . 0.000 RPD HN1 H . 0.000 RPD H51 H . 0.000 RPD H52 H . 0.000 RPD H61 H . 0.000 RPD H62 H . 0.000 RPD H71 H . 0.000 RPD H72 H . 0.000 RPD H81 H . 0.000 RPD H91 H . 0.000 RPD H10 H . 0.000 RPD H111 H . 0.000 RPD H112 H . 0.000 RPD H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RPD O1P P double RPD O2P P single RPD O2P HO2P single RPD O3P P single RPD O3P HO3P single RPD P O5* single RPD O5* C5* single RPD C5* C4* single RPD C5* H5*1 single RPD C5* H5*2 single RPD C4* O4* single RPD C4* C3* single RPD C4* H4 single RPD O4* C1* single RPD C3* O3* single RPD C3* C2* single RPD C3* H3 single RPD O3* HO3* single RPD C2* O2* single RPD C2* C1* single RPD C2* H2 single RPD O2* HO2* single RPD C1* N1 single RPD C1* C4 single RPD N1 C2 single RPD N1 HN1 single RPD C2 O2 double RPD C2 N3 single RPD N3 C4 single RPD N3 C5A single RPD C4 O4 double RPD C5A C6A single RPD C5A H51 single RPD C5A H52 single RPD C6A C7A single RPD C6A H61 single RPD C6A H62 single RPD C7A C8A single RPD C7A H71 single RPD C7A H72 single RPD C8A C9A single RPD C8A N10A single RPD C8A H81 single RPD C9A O91A single RPD C9A O92A double RPD O91A H91 single RPD N10A O10A single RPD N10A C11A single RPD O10A H10 single RPD C11A O11A single RPD C11A H111 single RPD C11A H112 single RPD O11A H11 single # data_comp_RPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RPH O2 O . 0.000 RPH OH2 O . 0.000 RPH N5 N . 0.000 RPH C7 C . 0.000 RPH C8 C . 0.000 RPH C9 C . 0.000 RPH C10 C . 0.000 RPH C11 C . 0.000 RPH C12 C . 0.000 RPH C13 C . 0.000 RPH C14 C . 0.000 RPH C15 C . 0.000 RPH HO2 H . 0.000 RPH HN5 H . 0.000 RPH H7 H . 0.000 RPH H8 H . 0.000 RPH H91 H . 0.000 RPH H92 H . 0.000 RPH H10 H . 0.000 RPH H111 H . 0.000 RPH H112 H . 0.000 RPH H121 H . 0.000 RPH H122 H . 0.000 RPH H13 H . 0.000 RPH H141 H . 0.000 RPH H142 H . 0.000 RPH H15 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RPH O2 C7 double RPH OH2 C13 single RPH OH2 HO2 single RPH N5 C8 single RPH N5 C15 single RPH N5 HN5 single RPH C7 C8 single RPH C7 H7 single RPH C8 C9 single RPH C8 H8 single RPH C9 C10 single RPH C9 H91 single RPH C9 H92 single RPH C10 C11 single RPH C10 C15 single RPH C10 H10 single RPH C11 C12 single RPH C11 H111 single RPH C11 H112 single RPH C12 C13 single RPH C12 H121 single RPH C12 H122 single RPH C13 C14 single RPH C13 H13 single RPH C14 C15 single RPH C14 H141 single RPH C14 H142 single RPH C15 H15 single # data_comp_RPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RPL O1P O . 0.000 RPL O2P O . 0.000 RPL O3P O . 0.000 RPL P P . 0.000 RPL O5* O . 0.000 RPL C5* C . 0.000 RPL C4* C . 0.000 RPL O4* O . 0.000 RPL C3* C . 0.000 RPL O3* O . 0.000 RPL C2* C . 0.000 RPL O2* O . 0.000 RPL C1* C . 0.000 RPL N1 N . 0.000 RPL C2 C . 0.000 RPL O2 O . 0.000 RPL N3 N . 0.000 RPL C4 C . 0.000 RPL O4 O . 0.000 RPL C5A C . 0.000 RPL C6A C . 0.000 RPL C7A C . 0.000 RPL C8A C . 0.000 RPL C9A C . 0.000 RPL O91A O . 0.000 RPL O92A O . 0.000 RPL N10A N . 0.000 RPL O10A O . 0.000 RPL C11A C . 0.000 RPL O11A O . 0.000 RPL HO2P H . 0.000 RPL HO3P H . 0.000 RPL H5*1 H . 0.000 RPL H5*2 H . 0.000 RPL H4 H . 0.000 RPL H3 H . 0.000 RPL H2 H . 0.000 RPL HO2* H . 0.000 RPL HO3* H . 0.000 RPL HN1 H . 0.000 RPL H51 H . 0.000 RPL H52 H . 0.000 RPL H61 H . 0.000 RPL H62 H . 0.000 RPL H71 H . 0.000 RPL H72 H . 0.000 RPL H81 H . 0.000 RPL H91 H . 0.000 RPL H10 H . 0.000 RPL H111 H . 0.000 RPL H112 H . 0.000 RPL H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RPL O1P P double RPL O2P P single RPL O2P HO2P single RPL O3P P single RPL O3P HO3P single RPL P O5* single RPL O5* C5* single RPL C5* C4* single RPL C5* H5*1 single RPL C5* H5*2 single RPL C4* O4* single RPL C4* C3* single RPL C4* H4 single RPL O4* C1* single RPL C3* O3* single RPL C3* C2* single RPL C3* H3 single RPL O3* HO3* single RPL C2* O2* single RPL C2* C1* single RPL C2* H2 single RPL O2* HO2* single RPL C1* N1 single RPL C1* C4 single RPL N1 C2 single RPL N1 HN1 single RPL C2 O2 double RPL C2 N3 single RPL N3 C4 single RPL N3 C5A single RPL C4 O4 double RPL C5A C6A single RPL C5A H51 single RPL C5A H52 single RPL C6A C7A single RPL C6A H61 single RPL C6A H62 single RPL C7A C8A single RPL C7A H71 single RPL C7A H72 single RPL C8A C9A single RPL C8A N10A single RPL C8A H81 single RPL C9A O91A single RPL C9A O92A double RPL O91A H91 single RPL N10A O10A single RPL N10A C11A single RPL O10A H10 single RPL C11A O11A single RPL C11A H111 single RPL C11A H112 single RPL O11A H11 single # data_comp_RPX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RPX C1 C . 0.000 RPX O1 O . 0.000 RPX O2 O . 0.000 RPX C2 C . 0.000 RPX C3 C . 0.000 RPX C4 C . 0.000 RPX C5 C . 0.000 RPX C6 C . 0.000 RPX N7 N . 0.000 RPX C8 C . 0.000 RPX O3 O . 0.000 RPX C9 C . 0.000 RPX O4 O . 0.000 RPX C10 C . 0.000 RPX O5 O . 0.000 RPX O6 O . 0.000 RPX C11 C . 0.000 RPX C12 C . 0.000 RPX C13 C . 0.000 RPX C14 C . 0.000 RPX C15 C . 0.000 RPX C16 C . 0.000 RPX O7 O . 0.000 RPX C17 C . 0.000 RPX C18 C . 0.000 RPX C19 C . 0.000 RPX C20 C . 0.000 RPX C21 C . 0.000 RPX C22 C . 0.000 RPX C23 C . 0.000 RPX C24 C . 0.000 RPX C25 C . 0.000 RPX C26 C . 0.000 RPX O8 O . 0.000 RPX C27 C . 0.000 RPX O9 O . 0.000 RPX C28 C . 0.000 RPX O10 O . 0.000 RPX C29 C . 0.000 RPX C30 C . 0.000 RPX C31 C . 0.000 RPX C32 C . 0.000 RPX O11 O . 0.000 RPX C33 C . 0.000 RPX C34 C . 0.000 RPX C35 C . 0.000 RPX C36 C . 0.000 RPX C37 C . 0.000 RPX C38 C . 0.000 RPX C39 C . 0.000 RPX O12 O . 0.000 RPX C40 C . 0.000 RPX O13 O . 0.000 RPX C41 C . 0.000 RPX C42 C . 0.000 RPX C43 C . 0.000 RPX C44 C . 0.000 RPX C45 C . 0.000 RPX C46 C . 0.000 RPX C47 C . 0.000 RPX C48 C . 0.000 RPX C49 C . 0.000 RPX C50 C . 0.000 RPX C51 C . 0.000 RPX C52 C . 0.000 RPX C53 C . 0.000 RPX H2 H . 0.000 RPX H31 H . 0.000 RPX H32 H . 0.000 RPX H41 H . 0.000 RPX H42 H . 0.000 RPX H51 H . 0.000 RPX H52 H . 0.000 RPX H61 H . 0.000 RPX H62 H . 0.000 RPX H11 H . 0.000 RPX H121 H . 0.000 RPX H122 H . 0.000 RPX H131 H . 0.000 RPX H132 H . 0.000 RPX H14 H . 0.000 RPX H151 H . 0.000 RPX H152 H . 0.000 RPX H16 H . 0.000 RPX H18 H . 0.000 RPX H19 H . 0.000 RPX H20 H . 0.000 RPX H21 H . 0.000 RPX H22 H . 0.000 RPX H23 H . 0.000 RPX H241 H . 0.000 RPX H242 H . 0.000 RPX H25 H . 0.000 RPX H27 H . 0.000 RPX H28 H . 0.000 RPX H29 H . 0.000 RPX H301 H . 0.000 RPX H302 H . 0.000 RPX H_31 H . 0.000 RPX H331 H . 0.000 RPX H332 H . 0.000 RPX H34 H . 0.000 RPX H35 H . 0.000 RPX H361 H . 0.000 RPX H362 H . 0.000 RPX H38 H . 0.000 RPX H_41 H . 0.000 RPX H_42 H . 0.000 RPX H431 H . 0.000 RPX H432 H . 0.000 RPX H433 H . 0.000 RPX H441 H . 0.000 RPX H442 H . 0.000 RPX H443 H . 0.000 RPX H451 H . 0.000 RPX H452 H . 0.000 RPX H453 H . 0.000 RPX H461 H . 0.000 RPX H462 H . 0.000 RPX H463 H . 0.000 RPX H471 H . 0.000 RPX H472 H . 0.000 RPX H473 H . 0.000 RPX H481 H . 0.000 RPX H482 H . 0.000 RPX H483 H . 0.000 RPX H491 H . 0.000 RPX H492 H . 0.000 RPX H493 H . 0.000 RPX H501 H . 0.000 RPX H502 H . 0.000 RPX H511 H . 0.000 RPX H512 H . 0.000 RPX H513 H . 0.000 RPX H521 H . 0.000 RPX H522 H . 0.000 RPX H523 H . 0.000 RPX H531 H . 0.000 RPX H532 H . 0.000 RPX H533 H . 0.000 RPX HO6 H . 0.000 RPX HO1 H . 0.000 RPX HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RPX C1 C2 single RPX C1 O1 single RPX C1 O2 double RPX O1 C34 single RPX C2 C3 single RPX C2 N7 single RPX C2 H2 single RPX C3 C4 single RPX C3 H31 single RPX C3 H32 single RPX C4 C5 single RPX C4 H41 single RPX C4 H42 single RPX C5 C6 single RPX C5 H51 single RPX C5 H52 single RPX C6 N7 single RPX C6 H61 single RPX C6 H62 single RPX N7 C8 single RPX C8 C9 single RPX C8 O3 double RPX C9 C10 single RPX C9 O4 double RPX C10 O5 single RPX C10 O6 single RPX C10 C11 single RPX O5 C14 single RPX O6 HO6 single RPX C11 C12 single RPX C11 C43 single RPX C11 H11 single RPX C12 C13 single RPX C12 H121 single RPX C12 H122 single RPX C13 C14 single RPX C13 H131 single RPX C13 H132 single RPX C14 C15 single RPX C14 H14 single RPX C15 C16 single RPX C15 H151 single RPX C15 H152 single RPX C16 C17 single RPX C16 O7 single RPX C16 H16 single RPX O7 C50 single RPX C17 C18 double RPX C17 C44 single RPX C18 C19 single RPX C18 H18 single RPX C19 C20 double RPX C19 H19 single RPX C20 C21 single RPX C20 H20 single RPX C21 C22 double RPX C21 H21 single RPX C22 C23 single RPX C22 H22 single RPX C23 C24 single RPX C23 C45 single RPX C23 H23 single RPX C24 C25 single RPX C24 H241 single RPX C24 H242 single RPX C25 C26 single RPX C25 C46 single RPX C25 H25 single RPX C26 C27 single RPX C26 O8 double RPX C27 C28 single RPX C27 O9 single RPX C27 H27 single RPX O9 C51 single RPX C28 C29 single RPX C28 O10 single RPX C28 H28 single RPX O10 HO1 single RPX C29 C30 single RPX C29 C47 single RPX C29 H29 single RPX C30 C31 single RPX C30 H301 single RPX C30 H302 single RPX C31 C32 single RPX C31 C48 single RPX C31 H_31 single RPX C32 C33 single RPX C32 O11 double RPX C33 C34 single RPX C33 H331 single RPX C33 H332 single RPX C34 C35 single RPX C34 H34 single RPX C35 C36 single RPX C35 C49 single RPX C35 H35 single RPX C36 C37 single RPX C36 H361 single RPX C36 H362 single RPX C37 C38 double RPX C37 C42 single RPX C38 C39 single RPX C38 H38 single RPX C39 C40 double RPX C39 O12 single RPX O12 C52 single RPX C40 C41 single RPX C40 O13 single RPX O13 HO3 single RPX C41 C42 double RPX C41 H_41 single RPX C42 H_42 single RPX C43 H431 single RPX C43 H432 single RPX C43 H433 single RPX C44 H441 single RPX C44 H442 single RPX C44 H443 single RPX C45 H451 single RPX C45 H452 single RPX C45 H453 single RPX C46 H461 single RPX C46 H462 single RPX C46 H463 single RPX C47 H471 single RPX C47 H472 single RPX C47 H473 single RPX C48 H481 single RPX C48 H482 single RPX C48 H483 single RPX C49 H491 single RPX C49 H492 single RPX C49 H493 single RPX C50 C53 single RPX C50 H501 single RPX C50 H502 single RPX C51 H511 single RPX C51 H512 single RPX C51 H513 single RPX C52 H521 single RPX C52 H522 single RPX C52 H523 single RPX C53 H531 single RPX C53 H532 single RPX C53 H533 single # data_comp_RRS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RRS C1 C . 0.000 RRS O2 O . 0.000 RRS N1 N . 0.000 RRS O1 O . 0.000 RRS C2 C . 0.000 RRS C3 C . 0.000 RRS C4 C . 0.000 RRS O3 O . 0.000 RRS N2 N . 0.000 RRS C5 C . 0.000 RRS C6 C . 0.000 RRS O4 O . 0.000 RRS N3 N . 0.000 RRS C7 C . 0.000 RRS C8 C . 0.000 RRS C9 C . 0.000 RRS C10 C . 0.000 RRS C11 C . 0.000 RRS C12 C . 0.000 RRS N4 N . 0.000 RRS C13 C . 0.000 RRS C14 C . 0.000 RRS C15 C . 0.000 RRS C16 C . 0.000 RRS C17 C . 0.000 RRS C18 C . 0.000 RRS C19 C . 0.000 RRS C20 C . 0.000 RRS C21 C . 0.000 RRS C22 C . 0.000 RRS C23 C . 0.000 RRS C24 C . 0.000 RRS C25 C . 0.000 RRS HN1 H . 0.000 RRS HO1 H . 0.000 RRS H21 H . 0.000 RRS H22 H . 0.000 RRS H3 H . 0.000 RRS HN2 H . 0.000 RRS H5 H . 0.000 RRS HN3 H . 0.000 RRS H71 H . 0.000 RRS H72 H . 0.000 RRS H81 H . 0.000 RRS H82 H . 0.000 RRS H91 H . 0.000 RRS H92 H . 0.000 RRS H101 H . 0.000 RRS H102 H . 0.000 RRS H111 H . 0.000 RRS H112 H . 0.000 RRS H121 H . 0.000 RRS H122 H . 0.000 RRS H131 H . 0.000 RRS H132 H . 0.000 RRS H14 H . 0.000 RRS H151 H . 0.000 RRS H152 H . 0.000 RRS H153 H . 0.000 RRS H161 H . 0.000 RRS H162 H . 0.000 RRS H163 H . 0.000 RRS H171 H . 0.000 RRS H172 H . 0.000 RRS H19 H . 0.000 RRS H_22 H . 0.000 RRS H23 H . 0.000 RRS H24 H . 0.000 RRS H25 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RRS C1 C2 single RRS C1 N1 single RRS C1 O2 double RRS N1 O1 single RRS N1 HN1 single RRS O1 HO1 single RRS C2 C3 single RRS C2 H21 single RRS C2 H22 single RRS C3 C4 single RRS C3 C13 single RRS C3 H3 single RRS C4 N2 single RRS C4 O3 double RRS N2 C5 single RRS N2 HN2 single RRS C5 C6 single RRS C5 C17 single RRS C5 H5 single RRS C6 N3 single RRS C6 O4 double RRS N3 C7 single RRS N3 HN3 single RRS C7 C8 single RRS C7 H71 single RRS C7 H72 single RRS C8 C9 single RRS C8 H81 single RRS C8 H82 single RRS C9 C10 single RRS C9 H91 single RRS C9 H92 single RRS C10 C11 single RRS C10 H101 single RRS C10 H102 single RRS C11 C12 single RRS C11 H111 single RRS C11 H112 single RRS C12 N4 single RRS C12 H121 single RRS C12 H122 single RRS N4 C19 single RRS N4 C21 single RRS C13 C14 single RRS C13 H131 single RRS C13 H132 single RRS C14 C15 single RRS C14 C16 single RRS C14 H14 single RRS C15 H151 single RRS C15 H152 single RRS C15 H153 single RRS C16 H161 single RRS C16 H162 single RRS C16 H163 single RRS C17 C18 single RRS C17 H171 single RRS C17 H172 single RRS C18 C19 double RRS C18 C20 single RRS C19 H19 single RRS C20 C21 double RRS C20 C22 single RRS C21 C23 single RRS C22 C24 double RRS C22 H_22 single RRS C23 C25 double RRS C23 H23 single RRS C24 C25 single RRS C24 H24 single RRS C25 H25 single # data_comp_RS1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RS1 C1 C . 0.000 RS1 C2 C . 0.000 RS1 C3 C . 0.000 RS1 C4 C . 0.000 RS1 C5 C . 0.000 RS1 C6 C . 0.000 RS1 O11 O . 0.000 RS1 C12 C . 0.000 RS1 C13 C . 0.000 RS1 C14 C . 0.000 RS1 C15 C . 0.000 RS1 C16 C . 0.000 RS1 C17 C . 0.000 RS1 S22 S . 0.000 RS1 O23 O . 0.000 RS1 O24 O . 0.000 RS1 C25 C . 0.000 RS1 C26 C . 0.000 RS1 C29 C . 0.000 RS1 C30 C . 0.000 RS1 O31 O . 0.000 RS1 C32 C . 0.000 RS1 C33 C . 0.000 RS1 C40 C . 0.000 RS1 N41 N . 0.000 RS1 O42 O . 0.000 RS1 O43 O . 0.000 RS1 CL2 CL . 0.000 RS1 H251 H . 0.000 RS1 H252 H . 0.000 RS1 H291 H . 0.000 RS1 H292 H . 0.000 RS1 H301 H . 0.000 RS1 H302 H . 0.000 RS1 H321 H . 0.000 RS1 H322 H . 0.000 RS1 H331 H . 0.000 RS1 H332 H . 0.000 RS1 HN H . 0.000 RS1 HO H . 0.000 RS1 H1 H . 0.000 RS1 H3 H . 0.000 RS1 H4 H . 0.000 RS1 H6 H . 0.000 RS1 H13 H . 0.000 RS1 H16 H . 0.000 RS1 H17 H . 0.000 RS1 H14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RS1 C1 C2 double RS1 C1 C6 single RS1 C1 H1 single RS1 C2 C3 single RS1 C2 CL2 single RS1 C3 C4 double RS1 C3 H3 single RS1 C4 C5 single RS1 C4 H4 single RS1 C5 C6 double RS1 C5 O11 single RS1 C6 H6 single RS1 O11 C12 single RS1 C12 C13 double RS1 C12 C17 single RS1 C13 C14 single RS1 C13 H13 single RS1 C14 C15 double RS1 C14 H14 single RS1 C15 C16 single RS1 C15 S22 single RS1 C16 C17 double RS1 C16 H16 single RS1 C17 H17 single RS1 S22 O23 double RS1 S22 O24 double RS1 S22 C25 single RS1 C25 C26 single RS1 C25 H251 single RS1 C25 H252 single RS1 C26 C29 single RS1 C26 C33 single RS1 C26 C40 single RS1 C29 C30 single RS1 C29 H291 single RS1 C29 H292 single RS1 C30 O31 single RS1 C30 H301 single RS1 C30 H302 single RS1 O31 C32 single RS1 C32 C33 single RS1 C32 H321 single RS1 C32 H322 single RS1 C33 H331 single RS1 C33 H332 single RS1 C40 N41 single RS1 C40 O42 double RS1 N41 O43 single RS1 N41 HN single RS1 O43 HO single # data_comp_RS2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RS2 C1 C . 0.000 RS2 C2 C . 0.000 RS2 C3 C . 0.000 RS2 C4 C . 0.000 RS2 C5 C . 0.000 RS2 C6 C . 0.000 RS2 O12 O . 0.000 RS2 C13 C . 0.000 RS2 C14 C . 0.000 RS2 C15 C . 0.000 RS2 C16 C . 0.000 RS2 C17 C . 0.000 RS2 C18 C . 0.000 RS2 S23 S . 0.000 RS2 C24 C . 0.000 RS2 O25 O . 0.000 RS2 O26 O . 0.000 RS2 C27 C . 0.000 RS2 C28 C . 0.000 RS2 O31 O . 0.000 RS2 N32 N . 0.000 RS2 O33 O . 0.000 RS2 C36 C . 0.000 RS2 C37 C . 0.000 RS2 O38 O . 0.000 RS2 C39 C . 0.000 RS2 C40 C . 0.000 RS2 H271 H . 0.000 RS2 H272 H . 0.000 RS2 HNW H . 0.000 RS2 HOX H . 0.000 RS2 H361 H . 0.000 RS2 H362 H . 0.000 RS2 H371 H . 0.000 RS2 H372 H . 0.000 RS2 H391 H . 0.000 RS2 H392 H . 0.000 RS2 H401 H . 0.000 RS2 H402 H . 0.000 RS2 H1 H . 0.000 RS2 H2 H . 0.000 RS2 H3 H . 0.000 RS2 H4 H . 0.000 RS2 H6 H . 0.000 RS2 H14 H . 0.000 RS2 H15 H . 0.000 RS2 H17 H . 0.000 RS2 H18 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RS2 C1 C2 double RS2 C1 C6 single RS2 C1 H1 single RS2 C2 C3 single RS2 C2 H2 single RS2 C3 C4 double RS2 C3 H3 single RS2 C4 C5 single RS2 C4 H4 single RS2 C5 C6 double RS2 C5 O12 single RS2 C6 H6 single RS2 O12 C13 single RS2 C13 C14 double RS2 C13 C18 single RS2 C14 C15 single RS2 C14 H14 single RS2 C15 C16 double RS2 C15 H15 single RS2 C16 C17 single RS2 C16 S23 single RS2 C17 C18 double RS2 C17 H17 single RS2 C18 H18 single RS2 S23 C24 single RS2 S23 O25 double RS2 S23 O26 double RS2 C24 C27 single RS2 C24 C36 single RS2 C24 C40 single RS2 C27 C28 single RS2 C27 H271 single RS2 C27 H272 single RS2 C28 O31 double RS2 C28 N32 single RS2 N32 O33 single RS2 N32 HNW single RS2 O33 HOX single RS2 C36 C37 single RS2 C36 H361 single RS2 C36 H362 single RS2 C37 O38 single RS2 C37 H371 single RS2 C37 H372 single RS2 O38 C39 single RS2 C39 C40 single RS2 C39 H391 single RS2 C39 H392 single RS2 C40 H401 single RS2 C40 H402 single # data_comp_RS7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RS7 C1 C . 0.000 RS7 O19 O . 0.000 RS7 O18 O . 0.000 RS7 C2 C . 0.000 RS7 C3 C . 0.000 RS7 C4 C . 0.000 RS7 C5 C . 0.000 RS7 C6 C . 0.000 RS7 C7 C . 0.000 RS7 C8 C . 0.000 RS7 C9 C . 0.000 RS7 C10 C . 0.000 RS7 C11 C . 0.000 RS7 C12 C . 0.000 RS7 C13 C . 0.000 RS7 C14 C . 0.000 RS7 C15 C . 0.000 RS7 C16 C . 0.000 RS7 C17 C . 0.000 RS7 HO8 H . 0.000 RS7 H21 H . 0.000 RS7 H22 H . 0.000 RS7 H31 H . 0.000 RS7 H32 H . 0.000 RS7 H5 H . 0.000 RS7 H6 H . 0.000 RS7 H7 H . 0.000 RS7 H8 H . 0.000 RS7 H101 H . 0.000 RS7 H102 H . 0.000 RS7 H111 H . 0.000 RS7 H112 H . 0.000 RS7 H121 H . 0.000 RS7 H122 H . 0.000 RS7 H131 H . 0.000 RS7 H132 H . 0.000 RS7 H141 H . 0.000 RS7 H142 H . 0.000 RS7 H151 H . 0.000 RS7 H152 H . 0.000 RS7 H161 H . 0.000 RS7 H162 H . 0.000 RS7 H171 H . 0.000 RS7 H172 H . 0.000 RS7 H173 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RS7 C1 O19 double RS7 C1 O18 single RS7 C1 C2 single RS7 O18 HO8 single RS7 C2 C3 single RS7 C2 H21 single RS7 C2 H22 single RS7 C3 C4 single RS7 C3 H31 single RS7 C3 H32 single RS7 C4 C5 double RS7 C4 C9 single RS7 C5 C6 single RS7 C5 H5 single RS7 C6 C7 double RS7 C6 H6 single RS7 C7 C8 single RS7 C7 H7 single RS7 C8 C9 double RS7 C8 H8 single RS7 C9 C10 single RS7 C10 C11 single RS7 C10 H101 single RS7 C10 H102 single RS7 C11 C12 single RS7 C11 H111 single RS7 C11 H112 single RS7 C12 C13 single RS7 C12 H121 single RS7 C12 H122 single RS7 C13 C14 single RS7 C13 H131 single RS7 C13 H132 single RS7 C14 C15 single RS7 C14 H141 single RS7 C14 H142 single RS7 C15 C16 single RS7 C15 H151 single RS7 C15 H152 single RS7 C16 C17 single RS7 C16 H161 single RS7 C16 H162 single RS7 C17 H171 single RS7 C17 H172 single RS7 C17 H173 single # data_comp_RSS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RSS C1 C . 0.000 RSS O1 O . 0.000 RSS O2 O . 0.000 RSS C2 C . 0.000 RSS C3 C . 0.000 RSS C4 C . 0.000 RSS O3 O . 0.000 RSS N2 N . 0.000 RSS C5 C . 0.000 RSS C6 C . 0.000 RSS O4 O . 0.000 RSS N3 N . 0.000 RSS C7 C . 0.000 RSS C8 C . 0.000 RSS C9 C . 0.000 RSS C10 C . 0.000 RSS C11 C . 0.000 RSS C12 C . 0.000 RSS N4 N . 0.000 RSS C13 C . 0.000 RSS C14 C . 0.000 RSS C15 C . 0.000 RSS C16 C . 0.000 RSS C17 C . 0.000 RSS C18 C . 0.000 RSS C19 C . 0.000 RSS C20 C . 0.000 RSS C21 C . 0.000 RSS C22 C . 0.000 RSS C23 C . 0.000 RSS C24 C . 0.000 RSS C25 C . 0.000 RSS HO2 H . 0.000 RSS H21 H . 0.000 RSS H22 H . 0.000 RSS H3 H . 0.000 RSS HN2 H . 0.000 RSS H5 H . 0.000 RSS HN3 H . 0.000 RSS H71 H . 0.000 RSS H72 H . 0.000 RSS H81 H . 0.000 RSS H82 H . 0.000 RSS H91 H . 0.000 RSS H92 H . 0.000 RSS H101 H . 0.000 RSS H102 H . 0.000 RSS H111 H . 0.000 RSS H112 H . 0.000 RSS H121 H . 0.000 RSS H122 H . 0.000 RSS H131 H . 0.000 RSS H132 H . 0.000 RSS H14 H . 0.000 RSS H151 H . 0.000 RSS H152 H . 0.000 RSS H153 H . 0.000 RSS H161 H . 0.000 RSS H162 H . 0.000 RSS H163 H . 0.000 RSS H171 H . 0.000 RSS H172 H . 0.000 RSS H19 H . 0.000 RSS H_22 H . 0.000 RSS H23 H . 0.000 RSS H24 H . 0.000 RSS H25 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RSS C1 C2 single RSS C1 O1 double RSS C1 O2 single RSS O2 HO2 single RSS C2 C3 single RSS C2 H21 single RSS C2 H22 single RSS C3 C4 single RSS C3 C13 single RSS C3 H3 single RSS C4 N2 single RSS C4 O3 double RSS N2 C5 single RSS N2 HN2 single RSS C5 C6 single RSS C5 C17 single RSS C5 H5 single RSS C6 N3 single RSS C6 O4 double RSS N3 C7 single RSS N3 HN3 single RSS C7 C8 single RSS C7 H71 single RSS C7 H72 single RSS C8 C9 single RSS C8 H81 single RSS C8 H82 single RSS C9 C10 single RSS C9 H91 single RSS C9 H92 single RSS C10 C11 single RSS C10 H101 single RSS C10 H102 single RSS C11 C12 single RSS C11 H111 single RSS C11 H112 single RSS C12 N4 single RSS C12 H121 single RSS C12 H122 single RSS N4 C19 single RSS N4 C21 single RSS C13 C14 single RSS C13 H131 single RSS C13 H132 single RSS C14 C15 single RSS C14 C16 single RSS C14 H14 single RSS C15 H151 single RSS C15 H152 single RSS C15 H153 single RSS C16 H161 single RSS C16 H162 single RSS C16 H163 single RSS C17 C18 single RSS C17 H171 single RSS C17 H172 single RSS C18 C19 double RSS C18 C20 single RSS C19 H19 single RSS C20 C21 double RSS C20 C22 single RSS C21 C23 single RSS C22 C24 double RSS C22 H_22 single RSS C23 C25 double RSS C23 H23 single RSS C24 C25 single RSS C24 H24 single RSS C25 H25 single # data_comp_RUB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RUB C1 C . 0.000 RUB C2 C . 0.000 RUB C3 C . 0.000 RUB C4 C . 0.000 RUB C5 C . 0.000 RUB O1 O . 0.000 RUB O2 O . 0.000 RUB O3 O . 0.000 RUB O4 O . 0.000 RUB O5 O . 0.000 RUB P1 P . 0.000 RUB P2 P . 0.000 RUB O1P O . 0.000 RUB O2P O . 0.000 RUB O3P O . 0.000 RUB O4P O . 0.000 RUB O5P O . 0.000 RUB O6P O . 0.000 RUB H11 H . 0.000 RUB H12 H . 0.000 RUB H3 H . 0.000 RUB H4 H . 0.000 RUB H51 H . 0.000 RUB H52 H . 0.000 RUB HO3 H . 0.000 RUB HO4 H . 0.000 RUB HOP2 H . 0.000 RUB HOP3 H . 0.000 RUB HOP5 H . 0.000 RUB HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RUB C1 C2 single RUB C1 O1 single RUB C1 H11 single RUB C1 H12 single RUB C2 C3 single RUB C2 O2 double RUB C3 C4 single RUB C3 O3 single RUB C3 H3 single RUB C4 C5 single RUB C4 O4 single RUB C4 H4 single RUB C5 O5 single RUB C5 H51 single RUB C5 H52 single RUB O1 P1 single RUB O3 HO3 single RUB O4 HO4 single RUB O5 P2 single RUB P1 O1P double RUB P1 O2P single RUB P1 O3P single RUB P2 O4P double RUB P2 O5P single RUB P2 O6P single RUB O2P HOP2 single RUB O3P HOP3 single RUB O5P HOP5 single RUB O6P HOP6 single # data_comp_RUN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RUN C1" C . 0.000 RUN O1" O . 0.000 RUN C2" C . 0.000 RUN C3" C . 0.000 RUN C4" C . 0.000 RUN 'N1'' N . 0.000 RUN 'C2'' C . 0.000 RUN 'N3'' N . 0.000 RUN 'C4'' C . 0.000 RUN 'C5'' C . 0.000 RUN C1 C . 0.000 RUN C2 C . 0.000 RUN C3 C . 0.000 RUN O3 O . 0.000 RUN C4 C . 0.000 RUN N5 N . 0.000 RUN C6 C . 0.000 RUN O6 O . 0.000 RUN C7 C . 0.000 RUN N8 N . 0.000 RUN C9 C . 0.000 RUN O9 O . 0.000 RUN C10 C . 0.000 RUN C11 C . 0.000 RUN C12 C . 0.000 RUN CA C . 0.000 RUN C1A C . 0.000 RUN C2A C . 0.000 RUN C3A C . 0.000 RUN C4A C . 0.000 RUN C5A C . 0.000 RUN C6A C . 0.000 RUN CB C . 0.000 RUN C1B C . 0.000 RUN C2B C . 0.000 RUN C3B C . 0.000 RUN C4B C . 0.000 RUN C5B C . 0.000 RUN C6B C . 0.000 RUN OC O . 0.000 RUN CC C . 0.000 RUN C1C C . 0.000 RUN C2C C . 0.000 RUN C3C C . 0.000 RUN C4C C . 0.000 RUN C5C C . 0.000 RUN C6C C . 0.000 RUN H2" H . 0.000 RUN H3"1 H . 0.000 RUN H3"2 H . 0.000 RUN H3"3 H . 0.000 RUN H4"1 H . 0.000 RUN H4"2 H . 0.000 RUN H4"3 H . 0.000 RUN HN1 H . 0.000 RUN 'H4'' H . 0.000 RUN H1 H . 0.000 RUN H21 H . 0.000 RUN H22 H . 0.000 RUN H3 H . 0.000 RUN HO3 H . 0.000 RUN H4 H . 0.000 RUN HN5 H . 0.000 RUN H7 H . 0.000 RUN HN8 H . 0.000 RUN H10 H . 0.000 RUN H111 H . 0.000 RUN H112 H . 0.000 RUN H113 H . 0.000 RUN H121 H . 0.000 RUN H122 H . 0.000 RUN H123 H . 0.000 RUN HA1 H . 0.000 RUN HA2 H . 0.000 RUN H2A H . 0.000 RUN H3A H . 0.000 RUN H4A H . 0.000 RUN H5A H . 0.000 RUN H6A H . 0.000 RUN HB1 H . 0.000 RUN HB2 H . 0.000 RUN H2B H . 0.000 RUN H3B H . 0.000 RUN H4B H . 0.000 RUN H5B H . 0.000 RUN H6B H . 0.000 RUN HC1 H . 0.000 RUN HC2 H . 0.000 RUN H2C H . 0.000 RUN H3C H . 0.000 RUN H4C H . 0.000 RUN H5C H . 0.000 RUN H6C H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RUN C1" C2" single RUN C1" 'C5'' single RUN C1" O1" double RUN C2" C3" single RUN C2" C4" single RUN C2" H2" single RUN C3" H3"1 single RUN C3" H3"2 single RUN C3" H3"3 single RUN C4" H4"1 single RUN C4" H4"2 single RUN C4" H4"3 single RUN 'N1'' 'C2'' single RUN 'N1'' 'C5'' single RUN 'N1'' HN1 single RUN 'C2'' 'N3'' double RUN 'C2'' C1 single RUN 'N3'' 'C4'' single RUN 'C4'' 'C5'' double RUN 'C4'' 'H4'' single RUN C1 C2 single RUN C1 CA single RUN C1 H1 single RUN C2 C3 single RUN C2 H21 single RUN C2 H22 single RUN C3 C4 single RUN C3 O3 single RUN C3 H3 single RUN O3 HO3 single RUN C4 N5 single RUN C4 CB single RUN C4 H4 single RUN N5 C6 single RUN N5 HN5 single RUN C6 C7 single RUN C6 O6 double RUN C7 N8 single RUN C7 C10 single RUN C7 H7 single RUN N8 C9 single RUN N8 HN8 single RUN C9 OC single RUN C9 O9 double RUN C10 C11 single RUN C10 C12 single RUN C10 H10 single RUN C11 H111 single RUN C11 H112 single RUN C11 H113 single RUN C12 H121 single RUN C12 H122 single RUN C12 H123 single RUN CA C1A single RUN CA HA1 single RUN CA HA2 single RUN C1A C2A double RUN C1A C6A single RUN C2A C3A single RUN C2A H2A single RUN C3A C4A double RUN C3A H3A single RUN C4A C5A single RUN C4A H4A single RUN C5A C6A double RUN C5A H5A single RUN C6A H6A single RUN CB C1B single RUN CB HB1 single RUN CB HB2 single RUN C1B C2B double RUN C1B C6B single RUN C2B C3B single RUN C2B H2B single RUN C3B C4B double RUN C3B H3B single RUN C4B C5B single RUN C4B H4B single RUN C5B C6B double RUN C5B H5B single RUN C6B H6B single RUN OC CC single RUN CC C1C single RUN CC HC1 single RUN CC HC2 single RUN C1C C2C double RUN C1C C6C single RUN C2C C3C single RUN C2C H2C single RUN C3C C4C double RUN C3C H3C single RUN C4C C5C single RUN C4C H4C single RUN C5C C6C double RUN C5C H5C single RUN C6C H6C single # data_comp_RWJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RWJ C51 C . 0.000 RWJ C52 C . 0.000 RWJ C53 C . 0.000 RWJ C54 C . 0.000 RWJ C55 C . 0.000 RWJ CP C . 0.000 RWJ OP O . 0.000 RWJ N N . 0.000 RWJ CA C . 0.000 RWJ CB C . 0.000 RWJ CG C . 0.000 RWJ CD C . 0.000 RWJ NE N . 0.000 RWJ CZ C . 0.000 RWJ NH1 N . 0.000 RWJ NH2 N . 0.000 RWJ O O . 0.000 RWJ N5 N . 0.000 RWJ C5 C . 0.000 RWJ S5 S . 0.000 RWJ C61 C . 0.000 RWJ C62 C . 0.000 RWJ C63 C . 0.000 RWJ C64 C . 0.000 RWJ C65 C . 0.000 RWJ C66 C . 0.000 RWJ C C . 0.000 RWJ HN11 H . 0.000 RWJ HN21 H . 0.000 RWJ HN22 H . 0.000 RWJ HE11 H . 0.000 RWJ HD1 H . 0.000 RWJ HD2 H . 0.000 RWJ HG1 H . 0.000 RWJ HG2 H . 0.000 RWJ HB1 H . 0.000 RWJ HB2 H . 0.000 RWJ HA1 H . 0.000 RWJ HNH1 H . 0.000 RWJ H511 H . 0.000 RWJ H551 H . 0.000 RWJ H552 H . 0.000 RWJ H541 H . 0.000 RWJ H542 H . 0.000 RWJ H531 H . 0.000 RWJ H532 H . 0.000 RWJ H521 H . 0.000 RWJ H522 H . 0.000 RWJ H661 H . 0.000 RWJ H651 H . 0.000 RWJ H641 H . 0.000 RWJ H631 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RWJ C51 C52 single RWJ C51 C55 single RWJ C51 CP single RWJ C51 H511 single RWJ C52 C53 single RWJ C52 H521 single RWJ C52 H522 single RWJ C53 C54 single RWJ C53 H531 single RWJ C53 H532 single RWJ C54 C55 single RWJ C54 H541 single RWJ C54 H542 single RWJ C55 H551 single RWJ C55 H552 single RWJ CP OP double RWJ CP N single RWJ N CA single RWJ N HNH1 single RWJ CA CB single RWJ CA C single RWJ CA HA1 single RWJ CB CG single RWJ CB HB1 single RWJ CB HB2 single RWJ CG CD single RWJ CG HG1 single RWJ CG HG2 single RWJ CD NE single RWJ CD HD1 single RWJ CD HD2 single RWJ NE CZ single RWJ NE HE11 single RWJ CZ NH1 double RWJ CZ NH2 single RWJ NH1 HN11 single RWJ NH2 HN21 single RWJ NH2 HN22 single RWJ O C double RWJ N5 C5 double RWJ N5 C61 single RWJ C5 S5 single RWJ C5 C single RWJ S5 C62 single RWJ C61 C62 double RWJ C61 C66 single RWJ C62 C63 single RWJ C63 C64 double RWJ C63 H631 single RWJ C64 C65 single RWJ C64 H641 single RWJ C65 C66 double RWJ C65 H651 single RWJ C66 H661 single # data_comp_S27 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S27 C1 C . 0.000 S27 C2 C . 0.000 S27 C3 C . 0.000 S27 C4 C . 0.000 S27 C5 C . 0.000 S27 C6 C . 0.000 S27 P7 P . 0.000 S27 O8 O . 0.000 S27 C9 C . 0.000 S27 N10 N . 0.000 S27 C11 C . 0.000 S27 C12 C . 0.000 S27 C13 C . 0.000 S27 C14 C . 0.000 S27 C15 C . 0.000 S27 C16 C . 0.000 S27 C17 C . 0.000 S27 C18 C . 0.000 S27 C C . 0.000 S27 NA N . 0.000 S27 OA O . 0.000 S27 OB O . 0.000 S27 C7 C . 0.000 S27 C8 C . 0.000 S27 C10 C . 0.000 S27 C23 C . 0.000 S27 H2 H . 0.000 S27 H3 H . 0.000 S27 H4 H . 0.000 S27 H5 H . 0.000 S27 H6 H . 0.000 S27 H91 H . 0.000 S27 H92 H . 0.000 S27 H93 H . 0.000 S27 H111 H . 0.000 S27 H112 H . 0.000 S27 H13 H . 0.000 S27 H14 H . 0.000 S27 H15 H . 0.000 S27 H16 H . 0.000 S27 H17 H . 0.000 S27 H18 H . 0.000 S27 HNA H . 0.000 S27 HOA H . 0.000 S27 H71 H . 0.000 S27 H72 H . 0.000 S27 H8 H . 0.000 S27 H101 H . 0.000 S27 H102 H . 0.000 S27 H103 H . 0.000 S27 H231 H . 0.000 S27 H232 H . 0.000 S27 H233 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type S27 C1 C2 double S27 C1 C6 single S27 C1 P7 single S27 C2 C3 single S27 C2 H2 single S27 C3 C4 double S27 C3 H3 single S27 C4 C5 single S27 C4 H4 single S27 C5 C6 double S27 C5 H5 single S27 C6 H6 single S27 P7 O8 double S27 P7 C9 single S27 P7 N10 single S27 C9 H91 single S27 C9 H92 single S27 C9 H93 single S27 N10 C11 single S27 N10 C18 single S27 C11 C12 single S27 C11 H111 single S27 C11 H112 single S27 C12 C13 double S27 C12 C17 single S27 C13 C14 single S27 C13 H13 single S27 C14 C15 double S27 C14 H14 single S27 C15 C16 single S27 C15 H15 single S27 C16 C17 double S27 C16 H16 single S27 C17 H17 single S27 C18 C single S27 C18 C7 single S27 C18 H18 single S27 C NA single S27 C OB double S27 NA OA single S27 NA HNA single S27 OA HOA single S27 C7 C8 single S27 C7 H71 single S27 C7 H72 single S27 C8 C10 single S27 C8 C23 single S27 C8 H8 single S27 C10 H101 single S27 C10 H102 single S27 C10 H103 single S27 C23 H231 single S27 C23 H232 single S27 C23 H233 single # data_comp_S4U # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S4U P P . 0.000 S4U O1P O . 0.000 S4U O2P O . 0.000 S4U O3P O . 0.000 S4U 'O5'' O . 0.000 S4U S4 S . 0.000 S4U 'C5'' C . 0.000 S4U 'C4'' C . 0.000 S4U 'O4'' O . 0.000 S4U 'C1'' C . 0.000 S4U N1 N . 0.000 S4U C6 C . 0.000 S4U C2 C . 0.000 S4U O2 O . 0.000 S4U N3 N . 0.000 S4U C4 C . 0.000 S4U C5 C . 0.000 S4U 'C2'' C . 0.000 S4U 'O2'' O . 0.000 S4U 'C3'' C . 0.000 S4U 'O3'' O . 0.000 S4U HOP1 H . 0.000 S4U HOP2 H . 0.000 S4U 'H5'1' H . 0.000 S4U 'H5'2' H . 0.000 S4U 'H4'' H . 0.000 S4U 'H1'' H . 0.000 S4U H6 H . 0.000 S4U H3 H . 0.000 S4U H5 H . 0.000 S4U 'H2'' H . 0.000 S4U 'HO2'' H . 0.000 S4U 'H3'' H . 0.000 S4U 'HO3'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type S4U P O1P single S4U P O2P single S4U P O3P double S4U P 'O5'' single S4U O1P HOP1 single S4U O2P HOP2 single S4U 'O5'' 'C5'' single S4U S4 C4 double S4U 'C5'' 'C4'' single S4U 'C5'' 'H5'1' single S4U 'C5'' 'H5'2' single S4U 'C4'' 'O4'' single S4U 'C4'' 'C3'' single S4U 'C4'' 'H4'' single S4U 'O4'' 'C1'' single S4U 'C1'' N1 single S4U 'C1'' 'C2'' single S4U 'C1'' 'H1'' single S4U N1 C6 single S4U N1 C2 single S4U C6 C5 double S4U C6 H6 single S4U C2 O2 double S4U C2 N3 single S4U N3 C4 single S4U N3 H3 single S4U C4 C5 single S4U C5 H5 single S4U 'C2'' 'O2'' single S4U 'C2'' 'C3'' single S4U 'C2'' 'H2'' single S4U 'O2'' 'HO2'' single S4U 'C3'' 'O3'' single S4U 'C3'' 'H3'' single S4U 'O3'' 'HO3'' single # data_comp_S57 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S57 C1 C . 0.000 S57 O4 O . 0.000 S57 C4A C . 0.000 S57 C3A C . 0.000 S57 C2A C . 0.000 S57 CL CL . 0.000 S57 C1A C . 0.000 S57 C6A C . 0.000 S57 C5A C . 0.000 S57 O1 O . 0.000 S57 C6B C . 0.000 S57 C5B C . 0.000 S57 C4B C . 0.000 S57 C3B C . 0.000 S57 C2B C . 0.000 S57 C1B C . 0.000 S57 N1 N . 0.000 S57 C2C C . 0.000 S57 N3 N . 0.000 S57 C4C C . 0.000 S57 C5C C . 0.000 S57 H11 H . 0.000 S57 H12 H . 0.000 S57 H13 H . 0.000 S57 H3A H . 0.000 S57 H5A H . 0.000 S57 H6A H . 0.000 S57 H1B1 H . 0.000 S57 H1B2 H . 0.000 S57 H2B1 H . 0.000 S57 H2B2 H . 0.000 S57 H3B1 H . 0.000 S57 H3B2 H . 0.000 S57 H4B1 H . 0.000 S57 H4B2 H . 0.000 S57 H5B1 H . 0.000 S57 H5B2 H . 0.000 S57 H6B1 H . 0.000 S57 H6B2 H . 0.000 S57 H2C H . 0.000 S57 H4C H . 0.000 S57 H5C H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type S57 C1 O4 single S57 C1 H11 single S57 C1 H12 single S57 C1 H13 single S57 O4 C4A single S57 C4A C3A double S57 C4A C5A single S57 C3A C2A single S57 C3A H3A single S57 C2A C1A double S57 C2A CL single S57 C1A O1 single S57 C1A C6A single S57 C6A C5A double S57 C6A H6A single S57 C5A H5A single S57 O1 C6B single S57 C6B C5B single S57 C6B H6B1 single S57 C6B H6B2 single S57 C5B C4B single S57 C5B H5B1 single S57 C5B H5B2 single S57 C4B C3B single S57 C4B H4B1 single S57 C4B H4B2 single S57 C3B C2B single S57 C3B H3B1 single S57 C3B H3B2 single S57 C2B C1B single S57 C2B H2B1 single S57 C2B H2B2 single S57 C1B N1 single S57 C1B H1B1 single S57 C1B H1B2 single S57 N1 C2C single S57 N1 C5C single S57 C2C N3 double S57 C2C H2C single S57 N3 C4C single S57 C4C C5C double S57 C4C H4C single S57 C5C H5C single # data_comp_S58 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S58 C1 C . 0.000 S58 C2 C . 0.000 S58 C3 C . 0.000 S58 C4 C . 0.000 S58 C5 C . 0.000 S58 C6 C . 0.000 S58 C7 C . 0.000 S58 C8 C . 0.000 S58 C9 C . 0.000 S58 C10 C . 0.000 S58 C11 C . 0.000 S58 C12 C . 0.000 S58 C13 C . 0.000 S58 C14 C . 0.000 S58 C15 C . 0.000 S58 C16 C . 0.000 S58 N1 N . 0.000 S58 N2 N . 0.000 S58 N3 N . 0.000 S58 O1 O . 0.000 S58 O2 O . 0.000 S58 BR1 BR . 0.000 S58 F1 F . 0.000 S58 F2 F . 0.000 S58 F3 F . 0.000 S58 S1 S . 0.000 S58 H1 H . 0.000 S58 H6 H . 0.000 S58 H7 H . 0.000 S58 H9 H . 0.000 S58 H10 H . 0.000 S58 H12 H . 0.000 S58 H13 H . 0.000 S58 H15 H . 0.000 S58 H16 H . 0.000 S58 HN31 H . 0.000 S58 HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type S58 C1 C2 double S58 C1 C3 single S58 C1 H1 single S58 C2 N1 single S58 C2 C11 single S58 C3 N2 double S58 C3 C4 single S58 C4 F1 single S58 C4 F2 single S58 C4 F3 single S58 C5 N1 single S58 C5 C6 double S58 C5 C10 single S58 C6 C7 single S58 C6 H6 single S58 C7 C8 double S58 C7 H7 single S58 C8 C9 single S58 C8 S1 single S58 C9 C10 double S58 C9 H9 single S58 C10 H10 single S58 C11 C12 double S58 C11 C16 single S58 C12 C13 single S58 C12 H12 single S58 C13 C14 double S58 C13 H13 single S58 C14 C15 single S58 C14 BR1 single S58 C15 C16 double S58 C15 H15 single S58 C16 H16 single S58 N1 N2 single S58 N3 S1 single S58 N3 HN31 single S58 N3 HN32 single S58 O1 S1 double S58 O2 S1 double # data_comp_S5H # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S5H C1 C . 0.000 S5H C2 C . 0.000 S5H C3 C . 0.000 S5H O3 O . 0.000 S5H C4 C . 0.000 S5H C5 C . 0.000 S5H C6 C . 0.000 S5H C7 C . 0.000 S5H C8 C . 0.000 S5H C9 C . 0.000 S5H C10 C . 0.000 S5H C11 C . 0.000 S5H C12 C . 0.000 S5H C13 C . 0.000 S5H C14 C . 0.000 S5H C15 C . 0.000 S5H C16 C . 0.000 S5H C17 C . 0.000 S5H C18 C . 0.000 S5H C19 C . 0.000 S5H C20 C . 0.000 S5H O20 O . 0.000 S5H C21 C . 0.000 S5H CH1 C . 0.000 S5H OH1 O . 0.000 S5H CH2 C . 0.000 S5H CH3 C . 0.000 S5H CH4 C . 0.000 S5H OH4 O . 0.000 S5H OH5 O . 0.000 S5H H11 H . 0.000 S5H H12 H . 0.000 S5H H21 H . 0.000 S5H H22 H . 0.000 S5H H3 H . 0.000 S5H H41 H . 0.000 S5H H42 H . 0.000 S5H H5 H . 0.000 S5H H61 H . 0.000 S5H H62 H . 0.000 S5H H71 H . 0.000 S5H H72 H . 0.000 S5H H8 H . 0.000 S5H H9 H . 0.000 S5H H111 H . 0.000 S5H H112 H . 0.000 S5H H121 H . 0.000 S5H H122 H . 0.000 S5H H14 H . 0.000 S5H H151 H . 0.000 S5H H152 H . 0.000 S5H H161 H . 0.000 S5H H162 H . 0.000 S5H H17 H . 0.000 S5H H181 H . 0.000 S5H H182 H . 0.000 S5H H183 H . 0.000 S5H H191 H . 0.000 S5H H192 H . 0.000 S5H H193 H . 0.000 S5H H211 H . 0.000 S5H H212 H . 0.000 S5H H213 H . 0.000 S5H HH21 H . 0.000 S5H HH22 H . 0.000 S5H HH31 H . 0.000 S5H HH32 H . 0.000 S5H HOH5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type S5H C1 C2 single S5H C1 C10 single S5H C1 H11 single S5H C1 H12 single S5H C2 C3 single S5H C2 H21 single S5H C2 H22 single S5H C3 C4 single S5H C3 O3 single S5H C3 H3 single S5H O3 CH1 single S5H C4 C5 single S5H C4 H41 single S5H C4 H42 single S5H C5 C6 single S5H C5 C10 single S5H C5 H5 single S5H C6 C7 single S5H C6 H61 single S5H C6 H62 single S5H C7 C8 single S5H C7 H71 single S5H C7 H72 single S5H C8 C9 single S5H C8 C14 single S5H C8 H8 single S5H C9 C10 single S5H C9 C11 single S5H C9 H9 single S5H C10 C19 single S5H C11 C12 single S5H C11 H111 single S5H C11 H112 single S5H C12 C13 single S5H C12 H121 single S5H C12 H122 single S5H C13 C14 single S5H C13 C17 single S5H C13 C18 single S5H C14 C15 single S5H C14 H14 single S5H C15 C16 single S5H C15 H151 single S5H C15 H152 single S5H C16 C17 single S5H C16 H161 single S5H C16 H162 single S5H C17 C20 single S5H C17 H17 single S5H C18 H181 single S5H C18 H182 single S5H C18 H183 single S5H C19 H191 single S5H C19 H192 single S5H C19 H193 single S5H C20 C21 single S5H C20 O20 double S5H C21 H211 single S5H C21 H212 single S5H C21 H213 single S5H CH1 OH1 double S5H CH1 CH2 single S5H CH2 CH3 single S5H CH2 HH21 single S5H CH2 HH22 single S5H CH3 CH4 single S5H CH3 HH31 single S5H CH3 HH32 single S5H CH4 OH4 double S5H CH4 OH5 single S5H OH5 HOH5 single # data_comp_S80 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S80 C10 C . 0.000 S80 O4 O . 0.000 S80 N3 N . 0.000 S80 C9 C . 0.000 S80 C8 C . 0.000 S80 C7 C . 0.000 S80 C6 C . 0.000 S80 C5 C . 0.000 S80 N2 N . 0.000 S80 C4 C . 0.000 S80 C3 C . 0.000 S80 C2 C . 0.000 S80 C1 C . 0.000 S80 O1 O . 0.000 S80 N1 N . 0.000 S80 O2 O . 0.000 S80 C11 C . 0.000 S80 C12 C . 0.000 S80 C13 C . 0.000 S80 O5 O . 0.000 S80 C14 C . 0.000 S80 C15 C . 0.000 S80 C17 C . 0.000 S80 C16 C . 0.000 S80 O3 O . 0.000 S80 C18 C . 0.000 S80 C19 C . 0.000 S80 O6 O . 0.000 S80 C20 C . 0.000 S80 H91 H . 0.000 S80 H92 H . 0.000 S80 H81 H . 0.000 S80 H82 H . 0.000 S80 H71 H . 0.000 S80 H72 H . 0.000 S80 H61 H . 0.000 S80 H62 H . 0.000 S80 H5 H . 0.000 S80 HN2 H . 0.000 S80 H3 H . 0.000 S80 H2 H . 0.000 S80 HN1 H . 0.000 S80 HO2 H . 0.000 S80 H111 H . 0.000 S80 H112 H . 0.000 S80 H121 H . 0.000 S80 H122 H . 0.000 S80 H131 H . 0.000 S80 H132 H . 0.000 S80 HO5 H . 0.000 S80 H141 H . 0.000 S80 H142 H . 0.000 S80 H15 H . 0.000 S80 H171 H . 0.000 S80 H172 H . 0.000 S80 H173 H . 0.000 S80 H161 H . 0.000 S80 H162 H . 0.000 S80 H163 H . 0.000 S80 H181 H . 0.000 S80 H182 H . 0.000 S80 H191 H . 0.000 S80 H192 H . 0.000 S80 H201 H . 0.000 S80 H202 H . 0.000 S80 H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type S80 C10 O4 double S80 C10 N3 single S80 C10 C5 single S80 N3 C9 single S80 N3 C18 single S80 C9 C8 single S80 C9 H91 single S80 C9 H92 single S80 C8 C7 single S80 C8 H81 single S80 C8 H82 single S80 C7 C6 single S80 C7 H71 single S80 C7 H72 single S80 C6 C5 single S80 C6 H61 single S80 C6 H62 single S80 C5 N2 single S80 C5 H5 single S80 N2 C4 single S80 N2 HN2 single S80 C4 C3 single S80 C4 O3 double S80 C3 C2 single S80 C3 C14 single S80 C3 H3 single S80 C2 C1 single S80 C2 C11 single S80 C2 H2 single S80 C1 O1 double S80 C1 N1 single S80 N1 O2 single S80 N1 HN1 single S80 O2 HO2 single S80 C11 C12 single S80 C11 H111 single S80 C11 H112 single S80 C12 C13 single S80 C12 H121 single S80 C12 H122 single S80 C13 O5 single S80 C13 H131 single S80 C13 H132 single S80 O5 HO5 single S80 C14 C15 single S80 C14 H141 single S80 C14 H142 single S80 C15 C17 single S80 C15 C16 single S80 C15 H15 single S80 C17 H171 single S80 C17 H172 single S80 C17 H173 single S80 C16 H161 single S80 C16 H162 single S80 C16 H163 single S80 C18 C19 single S80 C18 H181 single S80 C18 H182 single S80 C19 O6 single S80 C19 H191 single S80 C19 H192 single S80 O6 C20 single S80 C20 H201 single S80 C20 H202 single S80 C20 H203 single # data_comp_SAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAA C1 C . 0.000 SAA C2 C . 0.000 SAA C3 C . 0.000 SAA C4 C . 0.000 SAA C5 C . 0.000 SAA C6 C . 0.000 SAA C7 C . 0.000 SAA O8 O . 0.000 SAA C9 C . 0.000 SAA C10 C . 0.000 SAA O1 O . 0.000 SAA O2 O . 0.000 SAA H2 H . 0.000 SAA H3 H . 0.000 SAA H4 H . 0.000 SAA H5 H . 0.000 SAA H6 H . 0.000 SAA H91 H . 0.000 SAA H92 H . 0.000 SAA H93 H . 0.000 SAA HO8 H . 0.000 SAA HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAA C1 C2 double SAA C1 C6 single SAA C1 C7 single SAA C2 C3 single SAA C2 H2 single SAA C3 C4 double SAA C3 H3 single SAA C4 C5 single SAA C4 H4 single SAA C5 C6 double SAA C5 H5 single SAA C6 H6 single SAA C7 O8 single SAA C7 C9 single SAA C7 C10 single SAA O8 HO8 single SAA C9 H91 single SAA C9 H92 single SAA C9 H93 single SAA C10 O1 double SAA C10 O2 single SAA O2 HO2 single # data_comp_SAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAB C1 C . 0.000 SAB C2 C . 0.000 SAB C3 C . 0.000 SAB C4 C . 0.000 SAB C5 C . 0.000 SAB C6 C . 0.000 SAB C7 C . 0.000 SAB O7 O . 0.000 SAB N N . 0.000 SAB 'C1'' C . 0.000 SAB 'C2'' C . 0.000 SAB 'C3'' C . 0.000 SAB 'C4'' C . 0.000 SAB 'N4'' N . 0.000 SAB S S . 0.000 SAB O1S O . 0.000 SAB O2S O . 0.000 SAB N3S N . 0.000 SAB H2 H . 0.000 SAB H3 H . 0.000 SAB H5 H . 0.000 SAB H6 H . 0.000 SAB HN H . 0.000 SAB 'H1'1' H . 0.000 SAB 'H1'2' H . 0.000 SAB 'H2'1' H . 0.000 SAB 'H2'2' H . 0.000 SAB 'H3'1' H . 0.000 SAB 'H3'2' H . 0.000 SAB 'H4'1' H . 0.000 SAB 'H4'2' H . 0.000 SAB HN41 H . 0.000 SAB HN42 H . 0.000 SAB HN31 H . 0.000 SAB HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAB C1 C2 double SAB C1 C6 single SAB C1 C7 single SAB C2 C3 single SAB C2 H2 single SAB C3 C4 double SAB C3 H3 single SAB C4 C5 single SAB C4 S single SAB C5 C6 double SAB C5 H5 single SAB C6 H6 single SAB C7 N single SAB C7 O7 double SAB N 'C1'' single SAB N HN single SAB 'C1'' 'C2'' single SAB 'C1'' 'H1'1' single SAB 'C1'' 'H1'2' single SAB 'C2'' 'C3'' single SAB 'C2'' 'H2'1' single SAB 'C2'' 'H2'2' single SAB 'C3'' 'C4'' single SAB 'C3'' 'H3'1' single SAB 'C3'' 'H3'2' single SAB 'C4'' 'N4'' single SAB 'C4'' 'H4'1' single SAB 'C4'' 'H4'2' single SAB 'N4'' HN41 single SAB 'N4'' HN42 single SAB S O1S double SAB S O2S double SAB S N3S single SAB N3S HN31 single SAB N3S HN32 single # data_comp_SAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAD AP P . 0.000 SAD AO1 O . 0.000 SAD AO2 O . 0.000 SAD AO5* O . 0.000 SAD AC5* C . 0.000 SAD AC4* C . 0.000 SAD AO4* O . 0.000 SAD AC3* C . 0.000 SAD AO3* O . 0.000 SAD AC2* C . 0.000 SAD AO2* O . 0.000 SAD AC1* C . 0.000 SAD AN9 N . 0.000 SAD AC8 C . 0.000 SAD AN7 N . 0.000 SAD AC5 C . 0.000 SAD AC6 C . 0.000 SAD AN6 N . 0.000 SAD AN1 N . 0.000 SAD AC2 C . 0.000 SAD AN3 N . 0.000 SAD AC4 C . 0.000 SAD C3 C . 0.000 SAD NP P . 0.000 SAD NO1 O . 0.000 SAD NO2 O . 0.000 SAD NO5* O . 0.000 SAD NC5* C . 0.000 SAD NC4* C . 0.000 SAD NO4* O . 0.000 SAD NC3* C . 0.000 SAD NO3* O . 0.000 SAD NC2* C . 0.000 SAD NO2* O . 0.000 SAD NC1* C . 0.000 SAD NC2 C . 0.000 SAD NN3 N . 0.000 SAD NC4 C . 0.000 SAD NC5 C . 0.000 SAD NSE1 SE . 0.000 SAD NC6 C . 0.000 SAD NO6 O . 0.000 SAD NN6 N . 0.000 SAD HOA2 H . 0.000 SAD AH51 H . 0.000 SAD AH52 H . 0.000 SAD AH4* H . 0.000 SAD AH3* H . 0.000 SAD AHO3 H . 0.000 SAD AH2* H . 0.000 SAD AHO2 H . 0.000 SAD AH1* H . 0.000 SAD AH8 H . 0.000 SAD AH61 H . 0.000 SAD AH62 H . 0.000 SAD AH2 H . 0.000 SAD H31 H . 0.000 SAD H32 H . 0.000 SAD HON2 H . 0.000 SAD NH51 H . 0.000 SAD NH52 H . 0.000 SAD NH4* H . 0.000 SAD NH3* H . 0.000 SAD NHO3 H . 0.000 SAD NH2* H . 0.000 SAD NHO2 H . 0.000 SAD NH1* H . 0.000 SAD HN5 H . 0.000 SAD NH61 H . 0.000 SAD NH62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAD AP AO1 double SAD AP AO2 single SAD AP AO5* single SAD AP C3 single SAD AO2 HOA2 single SAD AO5* AC5* single SAD AC5* AC4* single SAD AC5* AH51 single SAD AC5* AH52 single SAD AC4* AO4* single SAD AC4* AC3* single SAD AC4* AH4* single SAD AO4* AC1* single SAD AC3* AO3* single SAD AC3* AC2* single SAD AC3* AH3* single SAD AO3* AHO3 single SAD AC2* AO2* single SAD AC2* AC1* single SAD AC2* AH2* single SAD AO2* AHO2 single SAD AC1* AN9 single SAD AC1* AH1* single SAD AN9 AC8 single SAD AN9 AC4 single SAD AC8 AN7 double SAD AC8 AH8 single SAD AN7 AC5 single SAD AC5 AC6 single SAD AC5 AC4 double SAD AC6 AN6 single SAD AC6 AN1 double SAD AN6 AH61 single SAD AN6 AH62 single SAD AN1 AC2 single SAD AC2 AN3 double SAD AC2 AH2 single SAD AN3 AC4 single SAD C3 NP single SAD C3 H31 single SAD C3 H32 single SAD NP NO1 double SAD NP NO2 single SAD NP NO5* single SAD NO2 HON2 single SAD NO5* NC5* single SAD NC5* NC4* single SAD NC5* NH51 single SAD NC5* NH52 single SAD NC4* NO4* single SAD NC4* NC3* single SAD NC4* NH4* single SAD NO4* NC1* single SAD NC3* NO3* single SAD NC3* NC2* single SAD NC3* NH3* single SAD NO3* NHO3 single SAD NC2* NO2* single SAD NC2* NC1* single SAD NC2* NH2* single SAD NO2* NHO2 single SAD NC1* NC2 single SAD NC1* NH1* single SAD NC2 NSE1 single SAD NC2 NN3 double SAD NN3 NC4 single SAD NC4 NC5 double SAD NC4 NC6 single SAD NC5 NSE1 single SAD NC5 HN5 single SAD NC6 NO6 double SAD NC6 NN6 single SAD NN6 NH61 single SAD NN6 NH62 single # data_comp_SAE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAE AP P . 0.000 SAE AO1 O . 0.000 SAE AO2 O . 0.000 SAE AO5* O . 0.000 SAE AC5* C . 0.000 SAE AC4* C . 0.000 SAE AO4* O . 0.000 SAE AC3* C . 0.000 SAE AO3* O . 0.000 SAE AC2* C . 0.000 SAE AO2* O . 0.000 SAE AC1* C . 0.000 SAE AN9 N . 0.000 SAE AC8 C . 0.000 SAE AN7 N . 0.000 SAE AC5 C . 0.000 SAE AC6 C . 0.000 SAE AN6 N . 0.000 SAE AN1 N . 0.000 SAE AC2 C . 0.000 SAE AN3 N . 0.000 SAE AC4 C . 0.000 SAE O3 O . 0.000 SAE NP P . 0.000 SAE NO1 O . 0.000 SAE NO2 O . 0.000 SAE NO5* O . 0.000 SAE NC5* C . 0.000 SAE NC4* C . 0.000 SAE NO4* O . 0.000 SAE NC3* C . 0.000 SAE NO3* O . 0.000 SAE NC2* C . 0.000 SAE NO2* O . 0.000 SAE NC1* C . 0.000 SAE NC2 C . 0.000 SAE NN3 N . 0.000 SAE NC4 C . 0.000 SAE NC5 C . 0.000 SAE NSE1 SE . 0.000 SAE NC6 C . 0.000 SAE NO6 O . 0.000 SAE NN6 N . 0.000 SAE HOA2 H . 0.000 SAE AH51 H . 0.000 SAE AH52 H . 0.000 SAE AH4* H . 0.000 SAE AH3* H . 0.000 SAE AHO3 H . 0.000 SAE AH2* H . 0.000 SAE AHO2 H . 0.000 SAE AH1* H . 0.000 SAE AH8 H . 0.000 SAE AH61 H . 0.000 SAE AH62 H . 0.000 SAE AH2 H . 0.000 SAE HON2 H . 0.000 SAE NH51 H . 0.000 SAE NH52 H . 0.000 SAE NH4* H . 0.000 SAE NH3* H . 0.000 SAE NHO3 H . 0.000 SAE NH2* H . 0.000 SAE NHO2 H . 0.000 SAE NH1* H . 0.000 SAE HN5 H . 0.000 SAE NH61 H . 0.000 SAE NH62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAE AP AO1 double SAE AP AO2 single SAE AP AO5* single SAE AP O3 single SAE AO2 HOA2 single SAE AO5* AC5* single SAE AC5* AC4* single SAE AC5* AH51 single SAE AC5* AH52 single SAE AC4* AO4* single SAE AC4* AC3* single SAE AC4* AH4* single SAE AO4* AC1* single SAE AC3* AO3* single SAE AC3* AC2* single SAE AC3* AH3* single SAE AO3* AHO3 single SAE AC2* AO2* single SAE AC2* AC1* single SAE AC2* AH2* single SAE AO2* AHO2 single SAE AC1* AN9 single SAE AC1* AH1* single SAE AN9 AC8 single SAE AN9 AC4 single SAE AC8 AN7 double SAE AC8 AH8 single SAE AN7 AC5 single SAE AC5 AC6 single SAE AC5 AC4 double SAE AC6 AN6 single SAE AC6 AN1 double SAE AN6 AH61 single SAE AN6 AH62 single SAE AN1 AC2 single SAE AC2 AN3 double SAE AC2 AH2 single SAE AN3 AC4 single SAE O3 NP single SAE NP NO1 double SAE NP NO2 single SAE NP NO5* single SAE NO2 HON2 single SAE NO5* NC5* single SAE NC5* NC4* single SAE NC5* NH51 single SAE NC5* NH52 single SAE NC4* NO4* single SAE NC4* NC3* single SAE NC4* NH4* single SAE NO4* NC1* single SAE NC3* NO3* single SAE NC3* NC2* single SAE NC3* NH3* single SAE NO3* NHO3 single SAE NC2* NO2* single SAE NC2* NC1* single SAE NC2* NH2* single SAE NO2* NHO2 single SAE NC1* NC2 single SAE NC1* NH1* single SAE NC2 NSE1 single SAE NC2 NN3 double SAE NN3 NC4 single SAE NC4 NC5 double SAE NC4 NC6 single SAE NC5 NSE1 single SAE NC5 HN5 single SAE NC6 NO6 double SAE NC6 NN6 single SAE NN6 NH61 single SAE NN6 NH62 single # data_comp_SAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAL 'C1'' C . 0.000 SAL 'O1'' O . 0.000 SAL 'O2'' O . 0.000 SAL C1 C . 0.000 SAL C2 C . 0.000 SAL C3 C . 0.000 SAL C4 C . 0.000 SAL C5 C . 0.000 SAL C6 C . 0.000 SAL O2 O . 0.000 SAL 'HO2'' H . 0.000 SAL H3 H . 0.000 SAL H4 H . 0.000 SAL H5 H . 0.000 SAL H6 H . 0.000 SAL HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAL 'C1'' C1 single SAL 'C1'' 'O1'' double SAL 'C1'' 'O2'' single SAL 'O2'' 'HO2'' single SAL C1 C6 double SAL C1 C2 single SAL C2 C3 double SAL C2 O2 single SAL C3 C4 single SAL C3 H3 single SAL C4 C5 double SAL C4 H4 single SAL C5 C6 single SAL C5 H5 single SAL C6 H6 single SAL O2 HO2 single # data_comp_SAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAN C1 C . 0.000 SAN N1 N . 0.000 SAN C2 C . 0.000 SAN C3 C . 0.000 SAN C4 C . 0.000 SAN C5 C . 0.000 SAN C6 C . 0.000 SAN S S . 0.000 SAN N2 N . 0.000 SAN O1 O . 0.000 SAN O2 O . 0.000 SAN HN11 H . 0.000 SAN HN12 H . 0.000 SAN H2 H . 0.000 SAN H3 H . 0.000 SAN H5 H . 0.000 SAN H6 H . 0.000 SAN HN21 H . 0.000 SAN HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAN C1 C2 double SAN C1 C6 single SAN C1 N1 single SAN N1 HN11 single SAN N1 HN12 single SAN C2 C3 single SAN C2 H2 single SAN C3 C4 double SAN C3 H3 single SAN C4 C5 single SAN C4 S single SAN C5 C6 double SAN C5 H5 single SAN C6 H6 single SAN S O1 double SAN S O2 double SAN S N2 single SAN N2 HN21 single SAN N2 HN22 single # data_comp_SAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAP PG P . 0.000 SAP S1G S . 0.000 SAP O2G O . 0.000 SAP O3G O . 0.000 SAP PB P . 0.000 SAP O1B O . 0.000 SAP O2B O . 0.000 SAP O3B O . 0.000 SAP PA P . 0.000 SAP O1A O . 0.000 SAP O2A O . 0.000 SAP O3A O . 0.000 SAP O5* O . 0.000 SAP C5* C . 0.000 SAP C4* C . 0.000 SAP O4* O . 0.000 SAP C3* C . 0.000 SAP O3* O . 0.000 SAP C2* C . 0.000 SAP O2* O . 0.000 SAP C1* C . 0.000 SAP N9 N . 0.000 SAP C8 C . 0.000 SAP N7 N . 0.000 SAP C5 C . 0.000 SAP C6 C . 0.000 SAP N6 N . 0.000 SAP N1 N . 0.000 SAP C2 C . 0.000 SAP N3 N . 0.000 SAP C4 C . 0.000 SAP HOG2 H . 0.000 SAP HOG3 H . 0.000 SAP HOB2 H . 0.000 SAP HOA2 H . 0.000 SAP H5*1 H . 0.000 SAP H5*2 H . 0.000 SAP H4* H . 0.000 SAP H3* H . 0.000 SAP HO3* H . 0.000 SAP H2* H . 0.000 SAP HO2* H . 0.000 SAP H1* H . 0.000 SAP H8 H . 0.000 SAP H2 H . 0.000 SAP HN61 H . 0.000 SAP HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAP PG O3B single SAP PG S1G double SAP PG O2G single SAP PG O3G single SAP O2G HOG2 single SAP O3G HOG3 single SAP PB O1B double SAP PB O2B single SAP PB O3B single SAP PB O3A single SAP O2B HOB2 single SAP PA O1A double SAP PA O2A single SAP PA O3A single SAP PA O5* single SAP O2A HOA2 single SAP O5* C5* single SAP C5* C4* single SAP C5* H5*1 single SAP C5* H5*2 single SAP C4* O4* single SAP C4* C3* single SAP C4* H4* single SAP O4* C1* single SAP C3* O3* single SAP C3* C2* single SAP C3* H3* single SAP O3* HO3* single SAP C2* O2* single SAP C2* C1* single SAP C2* H2* single SAP O2* HO2* single SAP C1* N9 single SAP C1* H1* single SAP N9 C8 single SAP N9 C4 single SAP C8 N7 double SAP C8 H8 single SAP N7 C5 single SAP C5 C6 single SAP C5 C4 double SAP C6 N6 single SAP C6 N1 double SAP N6 HN61 single SAP N6 HN62 single SAP N1 C2 single SAP C2 N3 double SAP C2 H2 single SAP N3 C4 single # data_comp_SAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAS C1 C . 0.000 SAS C2 C . 0.000 SAS C3 C . 0.000 SAS C4 C . 0.000 SAS C5 C . 0.000 SAS N1 N . 0.000 SAS N2 N . 0.000 SAS S1 S . 0.000 SAS O1 O . 0.000 SAS O2 O . 0.000 SAS C6 C . 0.000 SAS C7 C . 0.000 SAS C8 C . 0.000 SAS C9 C . 0.000 SAS C10 C . 0.000 SAS C11 C . 0.000 SAS N3 N . 0.000 SAS N4 N . 0.000 SAS C12 C . 0.000 SAS C13 C . 0.000 SAS C14 C . 0.000 SAS C15 C . 0.000 SAS C16 C . 0.000 SAS C17 C . 0.000 SAS C18 C . 0.000 SAS O3 O . 0.000 SAS O4 O . 0.000 SAS O5 O . 0.000 SAS H2 H . 0.000 SAS H3 H . 0.000 SAS H4 H . 0.000 SAS H5 H . 0.000 SAS HN2 H . 0.000 SAS H7 H . 0.000 SAS H8 H . 0.000 SAS H10 H . 0.000 SAS H11 H . 0.000 SAS H13 H . 0.000 SAS H16 H . 0.000 SAS H17 H . 0.000 SAS HO3 H . 0.000 SAS HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SAS C1 C2 single SAS C1 N1 double SAS C1 N2 single SAS C2 C3 double SAS C2 H2 single SAS C3 C4 single SAS C3 H3 single SAS C4 C5 double SAS C4 H4 single SAS C5 N1 single SAS C5 H5 single SAS N2 S1 single SAS N2 HN2 single SAS S1 O1 double SAS S1 O2 double SAS S1 C6 single SAS C6 C7 double SAS C6 C11 single SAS C7 C8 single SAS C7 H7 single SAS C8 C9 double SAS C8 H8 single SAS C9 C10 single SAS C9 N3 single SAS C10 C11 double SAS C10 H10 single SAS C11 H11 single SAS N3 N4 double SAS N4 C12 single SAS C12 C13 single SAS C12 C17 double SAS C13 C14 double SAS C13 H13 single SAS C14 C15 single SAS C14 C18 single SAS C15 C16 double SAS C15 O3 single SAS C16 C17 single SAS C16 H16 single SAS C17 H17 single SAS C18 O4 double SAS C18 O5 single SAS O3 HO3 single SAS O5 HO5 single # data_comp_SB1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SB1 N1 N . 0.000 SB1 C2 C . 0.000 SB1 O2 O . 0.000 SB1 C3 C . 0.000 SB1 O3 O . 0.000 SB1 C4 C . 0.000 SB1 C5 C . 0.000 SB1 O6 O . 0.000 SB1 C7 C . 0.000 SB1 O7 O . 0.000 SB1 C8 C . 0.000 SB1 C9 C . 0.000 SB1 C10 C . 0.000 SB1 C11 C . 0.000 SB1 C12 C . 0.000 SB1 C13 C . 0.000 SB1 C14 C . 0.000 SB1 C15 C . 0.000 SB1 C16 C . 0.000 SB1 C17 C . 0.000 SB1 C18 C . 0.000 SB1 O19 O . 0.000 SB1 C20 C . 0.000 SB1 O20 O . 0.000 SB1 C21 C . 0.000 SB1 C22 C . 0.000 SB1 C23 C . 0.000 SB1 C24 C . 0.000 SB1 C25 C . 0.000 SB1 C26 C . 0.000 SB1 C27 C . 0.000 SB1 H51 H . 0.000 SB1 H52 H . 0.000 SB1 H81 H . 0.000 SB1 H82 H . 0.000 SB1 H91 H . 0.000 SB1 H92 H . 0.000 SB1 H101 H . 0.000 SB1 H102 H . 0.000 SB1 H111 H . 0.000 SB1 H112 H . 0.000 SB1 H121 H . 0.000 SB1 H122 H . 0.000 SB1 H131 H . 0.000 SB1 H132 H . 0.000 SB1 H141 H . 0.000 SB1 H142 H . 0.000 SB1 H151 H . 0.000 SB1 H152 H . 0.000 SB1 H161 H . 0.000 SB1 H162 H . 0.000 SB1 H171 H . 0.000 SB1 H172 H . 0.000 SB1 H181 H . 0.000 SB1 H182 H . 0.000 SB1 H21 H . 0.000 SB1 H221 H . 0.000 SB1 H222 H . 0.000 SB1 H231 H . 0.000 SB1 H232 H . 0.000 SB1 H241 H . 0.000 SB1 H242 H . 0.000 SB1 H251 H . 0.000 SB1 H252 H . 0.000 SB1 H261 H . 0.000 SB1 H262 H . 0.000 SB1 H263 H . 0.000 SB1 H271 H . 0.000 SB1 H272 H . 0.000 SB1 H273 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SB1 N1 C2 single SB1 N1 C21 single SB1 N1 C25 single SB1 C2 C3 single SB1 C2 O2 double SB1 C3 C4 single SB1 C3 O3 double SB1 C4 C5 single SB1 C4 C26 single SB1 C4 C27 single SB1 C5 O6 single SB1 C5 H51 single SB1 C5 H52 single SB1 O6 C7 single SB1 C7 C8 single SB1 C7 O7 double SB1 C8 C9 single SB1 C8 H81 single SB1 C8 H82 single SB1 C9 C10 single SB1 C9 H91 single SB1 C9 H92 single SB1 C10 C11 single SB1 C10 H101 single SB1 C10 H102 single SB1 C11 C12 single SB1 C11 H111 single SB1 C11 H112 single SB1 C12 C13 single SB1 C12 H121 single SB1 C12 H122 single SB1 C13 C14 single SB1 C13 H131 single SB1 C13 H132 single SB1 C14 C15 single SB1 C14 H141 single SB1 C14 H142 single SB1 C15 C16 single SB1 C15 H151 single SB1 C15 H152 single SB1 C16 C17 single SB1 C16 H161 single SB1 C16 H162 single SB1 C17 C18 single SB1 C17 H171 single SB1 C17 H172 single SB1 C18 O19 single SB1 C18 H181 single SB1 C18 H182 single SB1 O19 C20 single SB1 C20 C21 single SB1 C20 O20 double SB1 C21 C22 single SB1 C21 H21 single SB1 C22 C23 single SB1 C22 H221 single SB1 C22 H222 single SB1 C23 C24 single SB1 C23 H231 single SB1 C23 H232 single SB1 C24 C25 single SB1 C24 H241 single SB1 C24 H242 single SB1 C25 H251 single SB1 C25 H252 single SB1 C26 H261 single SB1 C26 H262 single SB1 C26 H263 single SB1 C27 H271 single SB1 C27 H272 single SB1 C27 H273 single # data_comp_SB2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SB2 O2 O . 0.000 SB2 C1 C . 0.000 SB2 S1 S . 0.000 SB2 CA1 C . 0.000 SB2 CA2 C . 0.000 SB2 CA3 C . 0.000 SB2 CA4 C . 0.000 SB2 CA5 C . 0.000 SB2 CA6 C . 0.000 SB2 NB1 N . 0.000 SB2 CB2 C . 0.000 SB2 CB3 C . 0.000 SB2 CB4 C . 0.000 SB2 CB5 C . 0.000 SB2 CB6 C . 0.000 SB2 NC1 N . 0.000 SB2 CC2 C . 0.000 SB2 NC3 N . 0.000 SB2 CC4 C . 0.000 SB2 CC5 C . 0.000 SB2 CD1 C . 0.000 SB2 CD2 C . 0.000 SB2 CD3 C . 0.000 SB2 CD4 C . 0.000 SB2 CD5 C . 0.000 SB2 CD6 C . 0.000 SB2 FD3 F . 0.000 SB2 H11 H . 0.000 SB2 H12 H . 0.000 SB2 H13 H . 0.000 SB2 HA1 H . 0.000 SB2 HA2 H . 0.000 SB2 HA4 H . 0.000 SB2 HA5 H . 0.000 SB2 HB2 H . 0.000 SB2 HB3 H . 0.000 SB2 HB5 H . 0.000 SB2 HB6 H . 0.000 SB2 HN1 H . 0.000 SB2 HD1 H . 0.000 SB2 HD2 H . 0.000 SB2 HD4 H . 0.000 SB2 HD5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SB2 O2 S1 double SB2 C1 S1 single SB2 C1 H11 single SB2 C1 H12 single SB2 C1 H13 single SB2 S1 CA3 single SB2 CA1 CA2 double SB2 CA1 CA6 single SB2 CA1 HA1 single SB2 CA2 CA3 single SB2 CA2 HA2 single SB2 CA3 CA4 double SB2 CA4 CA5 single SB2 CA4 HA4 single SB2 CA5 CA6 double SB2 CA5 HA5 single SB2 CA6 CC2 single SB2 NB1 CB2 double SB2 NB1 CB6 single SB2 CB2 CB3 single SB2 CB2 HB2 single SB2 CB3 CB4 double SB2 CB3 HB3 single SB2 CB4 CB5 single SB2 CB4 CC5 single SB2 CB5 CB6 double SB2 CB5 HB5 single SB2 CB6 HB6 single SB2 NC1 CC2 single SB2 NC1 CC5 single SB2 NC1 HN1 single SB2 CC2 NC3 double SB2 NC3 CC4 single SB2 CC4 CC5 double SB2 CC4 CD6 single SB2 CD1 CD2 double SB2 CD1 CD6 single SB2 CD1 HD1 single SB2 CD2 CD3 single SB2 CD2 HD2 single SB2 CD3 CD4 double SB2 CD3 FD3 single SB2 CD4 CD5 single SB2 CD4 HD4 single SB2 CD5 CD6 double SB2 CD5 HD5 single # data_comp_SB3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SB3 C1 C . 0.000 SB3 C2 C . 0.000 SB3 C3 C . 0.000 SB3 C4 C . 0.000 SB3 C5 C . 0.000 SB3 C6 C . 0.000 SB3 N7 N . 0.000 SB3 O1 O . 0.000 SB3 O2 O . 0.000 SB3 C8 C . 0.000 SB3 O3 O . 0.000 SB3 C9 C . 0.000 SB3 O4 O . 0.000 SB3 C10 C . 0.000 SB3 C11 C . 0.000 SB3 C12 C . 0.000 SB3 C13 C . 0.000 SB3 C14 C . 0.000 SB3 C15 C . 0.000 SB3 C16 C . 0.000 SB3 C17 C . 0.000 SB3 C18 C . 0.000 SB3 C19 C . 0.000 SB3 C20 C . 0.000 SB3 C21 C . 0.000 SB3 C22 C . 0.000 SB3 C23 C . 0.000 SB3 C24 C . 0.000 SB3 C25 C . 0.000 SB3 C26 C . 0.000 SB3 C27 C . 0.000 SB3 C28 C . 0.000 SB3 C29 C . 0.000 SB3 H2 H . 0.000 SB3 H31 H . 0.000 SB3 H32 H . 0.000 SB3 H41 H . 0.000 SB3 H42 H . 0.000 SB3 H51 H . 0.000 SB3 H52 H . 0.000 SB3 H61 H . 0.000 SB3 H62 H . 0.000 SB3 H111 H . 0.000 SB3 H112 H . 0.000 SB3 H121 H . 0.000 SB3 H122 H . 0.000 SB3 H123 H . 0.000 SB3 H131 H . 0.000 SB3 H132 H . 0.000 SB3 H133 H . 0.000 SB3 H141 H . 0.000 SB3 H142 H . 0.000 SB3 H143 H . 0.000 SB3 H15 H . 0.000 SB3 H161 H . 0.000 SB3 H162 H . 0.000 SB3 H171 H . 0.000 SB3 H172 H . 0.000 SB3 H19 H . 0.000 SB3 H20 H . 0.000 SB3 H21 H . 0.000 SB3 H22 H . 0.000 SB3 H23 H . 0.000 SB3 H25 H . 0.000 SB3 H26 H . 0.000 SB3 H27 H . 0.000 SB3 H28 H . 0.000 SB3 H29 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SB3 C1 C2 single SB3 C1 O1 double SB3 C1 O2 single SB3 C2 N7 single SB3 C2 C3 single SB3 C2 H2 single SB3 C3 C4 single SB3 C3 H31 single SB3 C3 H32 single SB3 C4 C5 single SB3 C4 H41 single SB3 C4 H42 single SB3 C5 C6 single SB3 C5 H51 single SB3 C5 H52 single SB3 C6 N7 single SB3 C6 H61 single SB3 C6 H62 single SB3 N7 C8 single SB3 O2 C15 single SB3 C8 C9 single SB3 C8 O3 double SB3 C9 C10 single SB3 C9 O4 double SB3 C10 C11 single SB3 C10 C13 single SB3 C10 C14 single SB3 C11 C12 single SB3 C11 H111 single SB3 C11 H112 single SB3 C12 H121 single SB3 C12 H122 single SB3 C12 H123 single SB3 C13 H131 single SB3 C13 H132 single SB3 C13 H133 single SB3 C14 H141 single SB3 C14 H142 single SB3 C14 H143 single SB3 C15 C16 single SB3 C15 C24 single SB3 C15 H15 single SB3 C16 C17 single SB3 C16 H161 single SB3 C16 H162 single SB3 C17 C18 single SB3 C17 H171 single SB3 C17 H172 single SB3 C18 C19 double SB3 C18 C23 single SB3 C19 C20 single SB3 C19 H19 single SB3 C20 C21 double SB3 C20 H20 single SB3 C21 C22 single SB3 C21 H21 single SB3 C22 C23 double SB3 C22 H22 single SB3 C23 H23 single SB3 C24 C25 double SB3 C24 C29 single SB3 C25 C26 single SB3 C25 H25 single SB3 C26 C27 double SB3 C26 H26 single SB3 C27 C28 single SB3 C27 H27 single SB3 C28 C29 double SB3 C28 H28 single SB3 C29 H29 single # data_comp_SB4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SB4 CA1 C . 0.000 SB4 CA2 C . 0.000 SB4 NA3 N . 0.000 SB4 CA4 C . 0.000 SB4 CA5 C . 0.000 SB4 CA6 C . 0.000 SB4 CB1 C . 0.000 SB4 CB2 C . 0.000 SB4 CB3 C . 0.000 SB4 CB4 C . 0.000 SB4 CB5 C . 0.000 SB4 CB6 C . 0.000 SB4 FB7 F . 0.000 SB4 CC1 C . 0.000 SB4 CC2 C . 0.000 SB4 NC3 N . 0.000 SB4 CC4 C . 0.000 SB4 NC5 N . 0.000 SB4 CC6 C . 0.000 SB4 NC7 N . 0.000 SB4 ND1 N . 0.000 SB4 CD2 C . 0.000 SB4 ND3 N . 0.000 SB4 CD4 C . 0.000 SB4 CD5 C . 0.000 SB4 H11 H . 0.000 SB4 H12 H . 0.000 SB4 H21 H . 0.000 SB4 H22 H . 0.000 SB4 HN3 H . 0.000 SB4 H41 H . 0.000 SB4 H42 H . 0.000 SB4 H51 H . 0.000 SB4 H52 H . 0.000 SB4 H6 H . 0.000 SB4 HN71 H . 0.000 SB4 HN72 H . 0.000 SB4 H2 H . 0.000 SB4 HB1 H . 0.000 SB4 HB2 H . 0.000 SB4 HB4 H . 0.000 SB4 HB5 H . 0.000 SB4 HC1 H . 0.000 SB4 HC6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SB4 CA1 CA2 single SB4 CA1 CA6 single SB4 CA1 H11 single SB4 CA1 H12 single SB4 CA2 NA3 single SB4 CA2 H21 single SB4 CA2 H22 single SB4 NA3 CA4 single SB4 NA3 HN3 single SB4 CA4 CA5 single SB4 CA4 H41 single SB4 CA4 H42 single SB4 CA5 CA6 single SB4 CA5 H51 single SB4 CA5 H52 single SB4 CA6 ND1 single SB4 CA6 H6 single SB4 CB1 CB2 double SB4 CB1 CB6 single SB4 CB1 HB1 single SB4 CB2 CB3 single SB4 CB2 HB2 single SB4 CB3 CB4 double SB4 CB3 FB7 single SB4 CB4 CB5 single SB4 CB4 HB4 single SB4 CB5 CB6 double SB4 CB5 HB5 single SB4 CB6 CD4 single SB4 CC1 CC2 single SB4 CC1 CC6 double SB4 CC1 HC1 single SB4 CC2 NC3 double SB4 CC2 CD5 single SB4 NC3 CC4 single SB4 CC4 NC5 double SB4 CC4 NC7 single SB4 NC5 CC6 single SB4 CC6 HC6 single SB4 NC7 HN71 single SB4 NC7 HN72 single SB4 ND1 CD2 single SB4 ND1 CD5 single SB4 CD2 ND3 double SB4 CD2 H2 single SB4 ND3 CD4 single SB4 CD4 CD5 double # data_comp_SB5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SB5 FA1 F . 0.000 SB5 CA1 C . 0.000 SB5 CA2 C . 0.000 SB5 CA3 C . 0.000 SB5 CA4 C . 0.000 SB5 CA5 C . 0.000 SB5 CA6 C . 0.000 SB5 CB1 C . 0.000 SB5 NB2 N . 0.000 SB5 CB3 C . 0.000 SB5 NB4 N . 0.000 SB5 CB5 C . 0.000 SB5 CB6 C . 0.000 SB5 NB7 N . 0.000 SB5 NC1 N . 0.000 SB5 CC2 C . 0.000 SB5 CC3 C . 0.000 SB5 NC4 N . 0.000 SB5 CC5 C . 0.000 SB5 CD1 C . 0.000 SB5 CE1 C . 0.000 SB5 CE2 C . 0.000 SB5 CE3 C . 0.000 SB5 HN71 H . 0.000 SB5 HN72 H . 0.000 SB5 HCA1 H . 0.000 SB5 HCA3 H . 0.000 SB5 HCA4 H . 0.000 SB5 HCA6 H . 0.000 SB5 HCC5 H . 0.000 SB5 HCB1 H . 0.000 SB5 HCB6 H . 0.000 SB5 HCD1 H . 0.000 SB5 HCD2 H . 0.000 SB5 HCE1 H . 0.000 SB5 HC31 H . 0.000 SB5 HC32 H . 0.000 SB5 HC21 H . 0.000 SB5 HC22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SB5 FA1 CA2 single SB5 CA1 CA2 double SB5 CA1 CA6 single SB5 CA1 HCA1 single SB5 CA2 CA3 single SB5 CA3 CA4 double SB5 CA3 HCA3 single SB5 CA4 CA5 single SB5 CA4 HCA4 single SB5 CA5 CA6 double SB5 CA5 CC3 single SB5 CA6 HCA6 single SB5 CB1 NB2 double SB5 CB1 CB6 single SB5 CB1 HCB1 single SB5 NB2 CB3 single SB5 CB3 NB4 double SB5 CB3 NB7 single SB5 NB4 CB5 single SB5 CB5 CB6 double SB5 CB5 CC2 single SB5 CB6 HCB6 single SB5 NB7 HN71 single SB5 NB7 HN72 single SB5 NC1 CC2 single SB5 NC1 CC5 single SB5 NC1 CD1 single SB5 CC2 CC3 double SB5 CC3 NC4 single SB5 NC4 CC5 double SB5 CC5 HCC5 single SB5 CD1 CE1 single SB5 CD1 HCD1 single SB5 CD1 HCD2 single SB5 CE1 CE2 single SB5 CE1 CE3 single SB5 CE1 HCE1 single SB5 CE2 CE3 single SB5 CE2 HC21 single SB5 CE2 HC22 single SB5 CE3 HC31 single SB5 CE3 HC32 single # data_comp_SB6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SB6 FA1 F . 0.000 SB6 CA1 C . 0.000 SB6 CA2 C . 0.000 SB6 CA3 C . 0.000 SB6 CA4 C . 0.000 SB6 CA5 C . 0.000 SB6 CA6 C . 0.000 SB6 CB1 C . 0.000 SB6 NB2 N . 0.000 SB6 CB3 C . 0.000 SB6 CB4 C . 0.000 SB6 CB5 C . 0.000 SB6 CB6 C . 0.000 SB6 NC1 N . 0.000 SB6 CC2 C . 0.000 SB6 CC3 C . 0.000 SB6 NC4 N . 0.000 SB6 CC5 C . 0.000 SB6 CD1 C . 0.000 SB6 CE1 C . 0.000 SB6 CE2 C . 0.000 SB6 CE3 C . 0.000 SB6 HCB1 H . 0.000 SB6 HCB3 H . 0.000 SB6 HCB4 H . 0.000 SB6 HCB6 H . 0.000 SB6 HCA1 H . 0.000 SB6 HCA3 H . 0.000 SB6 HCA4 H . 0.000 SB6 HCA6 H . 0.000 SB6 HCC5 H . 0.000 SB6 HCD1 H . 0.000 SB6 HCD2 H . 0.000 SB6 HCE1 H . 0.000 SB6 HE21 H . 0.000 SB6 HE22 H . 0.000 SB6 HE31 H . 0.000 SB6 HE32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SB6 FA1 CA2 single SB6 CA1 CA2 double SB6 CA1 CA6 single SB6 CA1 HCA1 single SB6 CA2 CA3 single SB6 CA3 CA4 double SB6 CA3 HCA3 single SB6 CA4 CA5 single SB6 CA4 HCA4 single SB6 CA5 CA6 double SB6 CA5 CC3 single SB6 CA6 HCA6 single SB6 CB1 NB2 double SB6 CB1 CB6 single SB6 CB1 HCB1 single SB6 NB2 CB3 single SB6 CB3 CB4 double SB6 CB3 HCB3 single SB6 CB4 CB5 single SB6 CB4 HCB4 single SB6 CB5 CB6 double SB6 CB5 CC2 single SB6 CB6 HCB6 single SB6 NC1 CC2 single SB6 NC1 CC5 single SB6 NC1 CD1 single SB6 CC2 CC3 double SB6 CC3 NC4 single SB6 NC4 CC5 double SB6 CC5 HCC5 single SB6 CD1 CE1 single SB6 CD1 HCD1 single SB6 CD1 HCD2 single SB6 CE1 CE2 single SB6 CE1 CE3 single SB6 CE1 HCE1 single SB6 CE2 CE3 single SB6 CE2 HE21 single SB6 CE2 HE22 single SB6 CE3 HE31 single SB6 CE3 HE32 single # data_comp_SBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBA C5 C . 0.000 SBA C6 C . 0.000 SBA C1 C . 0.000 SBA C2 C . 0.000 SBA C3 C . 0.000 SBA C4 C . 0.000 SBA C7 C . 0.000 SBA O8 O . 0.000 SBA C9 C . 0.000 SBA O27 O . 0.000 SBA N10 N . 0.000 SBA C11 C . 0.000 SBA C12 C . 0.000 SBA N13 N . 0.000 SBA C14 C . 0.000 SBA C15 C . 0.000 SBA C23 C . 0.000 SBA C24 C . 0.000 SBA C25 C . 0.000 SBA C26 C . 0.000 SBA C19 C . 0.000 SBA C20 C . 0.000 SBA C21 C . 0.000 SBA C22 C . 0.000 SBA O28 O . 0.000 SBA O29 O . 0.000 SBA C16 C . 0.000 SBA O17 O . 0.000 SBA C18 C . 0.000 SBA H71 H . 0.000 SBA H72 H . 0.000 SBA HNA H . 0.000 SBA H11 H . 0.000 SBA HND H . 0.000 SBA H14 H . 0.000 SBA H15 H . 0.000 SBA H231 H . 0.000 SBA H232 H . 0.000 SBA H24 H . 0.000 SBA H251 H . 0.000 SBA H252 H . 0.000 SBA H253 H . 0.000 SBA H261 H . 0.000 SBA H262 H . 0.000 SBA H263 H . 0.000 SBA H191 H . 0.000 SBA H192 H . 0.000 SBA H20 H . 0.000 SBA H211 H . 0.000 SBA H212 H . 0.000 SBA H213 H . 0.000 SBA H221 H . 0.000 SBA H222 H . 0.000 SBA H223 H . 0.000 SBA HOT H . 0.000 SBA H161 H . 0.000 SBA H162 H . 0.000 SBA H181 H . 0.000 SBA H182 H . 0.000 SBA H183 H . 0.000 SBA H5 H . 0.000 SBA H6 H . 0.000 SBA H2 H . 0.000 SBA H3 H . 0.000 SBA H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBA C5 C6 double SBA C5 C4 single SBA C5 H5 single SBA C6 C1 single SBA C6 H6 single SBA C1 C2 double SBA C1 C7 single SBA C2 C3 single SBA C2 H2 single SBA C3 C4 double SBA C3 H3 single SBA C4 H4 single SBA C7 O8 single SBA C7 H71 single SBA C7 H72 single SBA O8 C9 single SBA C9 O27 double SBA C9 N10 single SBA N10 C11 single SBA N10 HNA single SBA C11 C12 single SBA C11 C19 single SBA C11 H11 single SBA C12 N13 single SBA C12 O28 double SBA N13 C14 single SBA N13 HND single SBA C14 C15 single SBA C14 C23 single SBA C14 H14 single SBA C15 O29 single SBA C15 C16 single SBA C15 H15 single SBA C23 C24 single SBA C23 H231 single SBA C23 H232 single SBA C24 C25 single SBA C24 C26 single SBA C24 H24 single SBA C25 H251 single SBA C25 H252 single SBA C25 H253 single SBA C26 H261 single SBA C26 H262 single SBA C26 H263 single SBA C19 C20 single SBA C19 H191 single SBA C19 H192 single SBA C20 C21 single SBA C20 C22 single SBA C20 H20 single SBA C21 H211 single SBA C21 H212 single SBA C21 H213 single SBA C22 H221 single SBA C22 H222 single SBA C22 H223 single SBA O29 HOT single SBA C16 O17 single SBA C16 H161 single SBA C16 H162 single SBA O17 C18 single SBA C18 H181 single SBA C18 H182 single SBA C18 H183 single # data_comp_SBD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBD N N . 0.000 SBD CA C . 0.000 SBD CB C . 0.000 SBD O3 O . 0.000 SBD C C . 0.000 SBD O O . 0.000 SBD OXT O . 0.000 SBD N13 N . 0.000 SBD C12 C . 0.000 SBD C11 C . 0.000 SBD C1 C . 0.000 SBD C10 C . 0.000 SBD C5 C . 0.000 SBD C2 C . 0.000 SBD C3 C . 0.000 SBD C4 C . 0.000 SBD O1 O . 0.000 SBD O2 O . 0.000 SBD B B . -1.000 SBD C14 C . 0.000 SBD O15 O . 0.000 SBD C16 C . 0.000 SBD C9 C . 0.000 SBD C8 C . 0.000 SBD C7 C . 0.000 SBD C6 C . 0.000 SBD HN1 H . 0.000 SBD HN2 H . 0.000 SBD HA H . 0.000 SBD HB1 H . 0.000 SBD HB2 H . 0.000 SBD HXT H . 0.000 SBD HN3 H . 0.000 SBD H12 H . 0.000 SBD H111 H . 0.000 SBD H112 H . 0.000 SBD H2 H . 0.000 SBD H3 H . 0.000 SBD H4 H . 0.000 SBD HO1 H . 0.000 SBD HO2 H . 0.000 SBD H161 H . 0.000 SBD H162 H . 0.000 SBD H163 H . 0.000 SBD H9 H . 0.000 SBD H8 H . 0.000 SBD H7 H . 0.000 SBD H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBD N CA single SBD N HN1 single SBD N HN2 single SBD CA CB single SBD CA C single SBD CA HA single SBD CB O3 single SBD CB HB1 single SBD CB HB2 single SBD O3 B single SBD C O double SBD C OXT single SBD OXT HXT single SBD N13 C12 single SBD N13 C14 single SBD N13 HN3 single SBD C12 C11 single SBD C12 B single SBD C12 H12 single SBD C11 C1 single SBD C11 H111 single SBD C11 H112 single SBD C1 C10 double SBD C1 C2 single SBD C10 C5 single SBD C10 C9 single SBD C5 C4 double SBD C5 C6 single SBD C2 C3 double SBD C2 H2 single SBD C3 C4 single SBD C3 H3 single SBD C4 H4 single SBD O1 B single SBD O1 HO1 single SBD O2 B single SBD O2 HO2 single SBD C14 O15 double SBD C14 C16 single SBD C16 H161 single SBD C16 H162 single SBD C16 H163 single SBD C9 C8 double SBD C9 H9 single SBD C8 C7 single SBD C8 H8 single SBD C7 C6 double SBD C7 H7 single SBD C6 H6 single # data_comp_SBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBI C1 C . 0.000 SBI F1 F . 0.000 SBI C2 C . 0.000 SBI C3 C . 0.000 SBI C4 C . 0.000 SBI O1 O . 0.000 SBI C5 C . 0.000 SBI C6 C . 0.000 SBI C7 C . 0.000 SBI C9 C . 0.000 SBI O3 O . 0.000 SBI N2 N . 0.000 SBI C8 C . 0.000 SBI O2 O . 0.000 SBI N1 N . 0.000 SBI C10 C . 0.000 SBI C11 C . 0.000 SBI H2 H . 0.000 SBI H3 H . 0.000 SBI H51 H . 0.000 SBI H52 H . 0.000 SBI H61 H . 0.000 SBI H62 H . 0.000 SBI HN2 H . 0.000 SBI HN1 H . 0.000 SBI H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBI C1 C2 double SBI C1 C11 single SBI C1 F1 single SBI C2 C3 single SBI C2 H2 single SBI C3 C4 double SBI C3 H3 single SBI C4 C10 single SBI C4 O1 single SBI O1 C5 single SBI C5 C6 single SBI C5 H51 single SBI C5 H52 single SBI C6 C7 single SBI C6 H61 single SBI C6 H62 single SBI C7 C9 single SBI C7 N1 single SBI C7 C10 single SBI C9 N2 single SBI C9 O3 double SBI N2 C8 single SBI N2 HN2 single SBI C8 N1 single SBI C8 O2 double SBI N1 HN1 single SBI C10 C11 double SBI C11 H11 single # data_comp_SBL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBL N N . 0.000 SBL CA C . 0.000 SBL CB C . 0.000 SBL O3 O . 0.000 SBL C C . 0.000 SBL O O . 0.000 SBL OXT O . 0.000 SBL N13 N . 0.000 SBL C12 C . 0.000 SBL C11 C . 0.000 SBL C1 C . 0.000 SBL C10 C . 0.000 SBL C5 C . 0.000 SBL C2 C . 0.000 SBL C3 C . 0.000 SBL C4 C . 0.000 SBL O1 O . 0.000 SBL O2 O . 0.000 SBL B B . -1.000 SBL C14 C . 0.000 SBL O15 O . 0.000 SBL C16 C . 0.000 SBL C9 C . 0.000 SBL C8 C . 0.000 SBL C7 C . 0.000 SBL C6 C . 0.000 SBL HN1 H . 0.000 SBL HN2 H . 0.000 SBL HA H . 0.000 SBL HB1 H . 0.000 SBL HB2 H . 0.000 SBL HXT H . 0.000 SBL HN3 H . 0.000 SBL H12 H . 0.000 SBL H111 H . 0.000 SBL H112 H . 0.000 SBL H2 H . 0.000 SBL H3 H . 0.000 SBL H4 H . 0.000 SBL HO1 H . 0.000 SBL HO2 H . 0.000 SBL H161 H . 0.000 SBL H162 H . 0.000 SBL H163 H . 0.000 SBL H9 H . 0.000 SBL H8 H . 0.000 SBL H7 H . 0.000 SBL H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBL N CA single SBL N HN1 single SBL N HN2 single SBL CA CB single SBL CA C single SBL CA HA single SBL CB O3 single SBL CB HB1 single SBL CB HB2 single SBL O3 B single SBL C O double SBL C OXT single SBL OXT HXT single SBL N13 C12 single SBL N13 C14 single SBL N13 HN3 single SBL C12 C11 single SBL C12 B single SBL C12 H12 single SBL C11 C1 single SBL C11 H111 single SBL C11 H112 single SBL C1 C10 double SBL C1 C2 single SBL C10 C5 single SBL C10 C9 single SBL C5 C4 double SBL C5 C6 single SBL C2 C3 double SBL C2 H2 single SBL C3 C4 single SBL C3 H3 single SBL C4 H4 single SBL O1 B single SBL O1 HO1 single SBL O2 B single SBL O2 HO2 single SBL C14 O15 double SBL C14 C16 single SBL C16 H161 single SBL C16 H162 single SBL C16 H163 single SBL C9 C8 double SBL C9 H9 single SBL C8 C7 single SBL C8 H8 single SBL C7 C6 double SBL C7 H7 single SBL C6 H6 single # data_comp_SBT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBT C1 C . 0.000 SBT C2 C . 0.000 SBT C3 C . 0.000 SBT C4 C . 0.000 SBT OH O . 0.000 SBT H11 H . 0.000 SBT H12 H . 0.000 SBT H13 H . 0.000 SBT H2 H . 0.000 SBT H31 H . 0.000 SBT H32 H . 0.000 SBT H41 H . 0.000 SBT H42 H . 0.000 SBT H43 H . 0.000 SBT HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBT C1 C2 single SBT C1 H11 single SBT C1 H12 single SBT C1 H13 single SBT C2 C3 single SBT C2 OH single SBT C2 H2 single SBT C3 C4 single SBT C3 H31 single SBT C3 H32 single SBT C4 H41 single SBT C4 H42 single SBT C4 H43 single SBT OH HO single # data_comp_SBU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBU C1 C . 0.000 SBU C2 C . 0.000 SBU C3 C . 0.000 SBU C4 C . 0.000 SBU H11 H . 0.000 SBU H12 H . 0.000 SBU H13 H . 0.000 SBU H2 H . 0.000 SBU H31 H . 0.000 SBU H32 H . 0.000 SBU H41 H . 0.000 SBU H42 H . 0.000 SBU H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBU C1 C2 single SBU C1 H11 single SBU C1 H12 single SBU C1 H13 single SBU C2 C3 single SBU C2 H2 single SBU C3 C4 single SBU C3 H31 single SBU C3 H32 single SBU C4 H41 single SBU C4 H42 single SBU C4 H43 single # data_comp_SBX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SBX C1 C . 0.000 SBX C2 C . 0.000 SBX C3 C . 0.000 SBX C4 C . 0.000 SBX C5 C . 0.000 SBX C6 C . 0.000 SBX N7 N . 0.000 SBX O1 O . 0.000 SBX O2 O . 0.000 SBX C8 C . 0.000 SBX O3 O . 0.000 SBX C9 C . 0.000 SBX O4 O . 0.000 SBX C10 C . 0.000 SBX C11 C . 0.000 SBX C12 C . 0.000 SBX C13 C . 0.000 SBX C14 C . 0.000 SBX C15 C . 0.000 SBX C16 C . 0.000 SBX C17 C . 0.000 SBX C18 C . 0.000 SBX C19 C . 0.000 SBX C20 C . 0.000 SBX C21 C . 0.000 SBX C22 C . 0.000 SBX C23 C . 0.000 SBX C24 C . 0.000 SBX C25 C . 0.000 SBX C26 C . 0.000 SBX C27 C . 0.000 SBX C28 C . 0.000 SBX C29 C . 0.000 SBX H2 H . 0.000 SBX H31 H . 0.000 SBX H32 H . 0.000 SBX H41 H . 0.000 SBX H42 H . 0.000 SBX H51 H . 0.000 SBX H52 H . 0.000 SBX H61 H . 0.000 SBX H62 H . 0.000 SBX H111 H . 0.000 SBX H112 H . 0.000 SBX H121 H . 0.000 SBX H122 H . 0.000 SBX H123 H . 0.000 SBX H131 H . 0.000 SBX H132 H . 0.000 SBX H133 H . 0.000 SBX H141 H . 0.000 SBX H142 H . 0.000 SBX H143 H . 0.000 SBX H15 H . 0.000 SBX H161 H . 0.000 SBX H162 H . 0.000 SBX H171 H . 0.000 SBX H172 H . 0.000 SBX H19 H . 0.000 SBX H20 H . 0.000 SBX H21 H . 0.000 SBX H22 H . 0.000 SBX H23 H . 0.000 SBX H24 H . 0.000 SBX H251 H . 0.000 SBX H252 H . 0.000 SBX H261 H . 0.000 SBX H262 H . 0.000 SBX H271 H . 0.000 SBX H272 H . 0.000 SBX H281 H . 0.000 SBX H282 H . 0.000 SBX H291 H . 0.000 SBX H292 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SBX C1 C2 single SBX C1 O1 double SBX C1 O2 single SBX C2 N7 single SBX C2 C3 single SBX C2 H2 single SBX C3 C4 single SBX C3 H31 single SBX C3 H32 single SBX C4 C5 single SBX C4 H41 single SBX C4 H42 single SBX C5 C6 single SBX C5 H51 single SBX C5 H52 single SBX C6 N7 single SBX C6 H61 single SBX C6 H62 single SBX N7 C8 single SBX O2 C15 single SBX C8 C9 single SBX C8 O3 double SBX C9 C10 single SBX C9 O4 double SBX C10 C11 single SBX C10 C13 single SBX C10 C14 single SBX C11 C12 single SBX C11 H111 single SBX C11 H112 single SBX C12 H121 single SBX C12 H122 single SBX C12 H123 single SBX C13 H131 single SBX C13 H132 single SBX C13 H133 single SBX C14 H141 single SBX C14 H142 single SBX C14 H143 single SBX C15 C16 single SBX C15 C24 single SBX C15 H15 single SBX C16 C17 single SBX C16 H161 single SBX C16 H162 single SBX C17 C18 single SBX C17 H171 single SBX C17 H172 single SBX C18 C19 double SBX C18 C23 single SBX C19 C20 single SBX C19 H19 single SBX C20 C21 double SBX C20 H20 single SBX C21 C22 single SBX C21 H21 single SBX C22 C23 double SBX C22 H22 single SBX C23 H23 single SBX C24 C25 single SBX C24 C29 single SBX C24 H24 single SBX C25 C26 single SBX C25 H251 single SBX C25 H252 single SBX C26 C27 single SBX C26 H261 single SBX C26 H262 single SBX C27 C28 single SBX C27 H271 single SBX C27 H272 single SBX C28 C29 single SBX C28 H281 single SBX C28 H282 single SBX C29 H291 single SBX C29 H292 single # data_comp_SC4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SC4 C1 C . 0.000 SC4 C2 C . 0.000 SC4 C3 C . 0.000 SC4 C4 C . 0.000 SC4 CL1 CL . 0.000 SC4 CL2 CL . 0.000 SC4 CL3 CL . 0.000 SC4 C5 C . 0.000 SC4 C6 C . 0.000 SC4 O1 O . 0.000 SC4 C7 C . 0.000 SC4 C10 C . 0.000 SC4 C11 C . 0.000 SC4 C12 C . 0.000 SC4 C13 C . 0.000 SC4 C8 C . 0.000 SC4 C9 C . 0.000 SC4 O3 O . 0.000 SC4 C21 C . 0.000 SC4 C14 C . 0.000 SC4 O2 O . 0.000 SC4 C16 C . 0.000 SC4 C17 C . 0.000 SC4 C18 C . 0.000 SC4 C19 C . 0.000 SC4 C20 C . 0.000 SC4 C15 C . 0.000 SC4 H1 H . 0.000 SC4 H2 H . 0.000 SC4 H5 H . 0.000 SC4 H71 H . 0.000 SC4 H72 H . 0.000 SC4 H10 H . 0.000 SC4 H12 H . 0.000 SC4 H13 H . 0.000 SC4 H9 H . 0.000 SC4 H211 H . 0.000 SC4 H212 H . 0.000 SC4 H213 H . 0.000 SC4 H141 H . 0.000 SC4 H142 H . 0.000 SC4 H17 H . 0.000 SC4 H18 H . 0.000 SC4 H19 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SC4 C1 C2 double SC4 C1 C6 single SC4 C1 H1 single SC4 C2 C3 single SC4 C2 H2 single SC4 C3 C4 double SC4 C3 O1 single SC4 C4 CL1 single SC4 C4 C5 single SC4 CL2 C16 single SC4 CL3 C20 single SC4 C5 C6 double SC4 C5 H5 single SC4 C6 O3 single SC4 O1 C7 single SC4 C7 C8 single SC4 C7 H71 single SC4 C7 H72 single SC4 C10 C11 double SC4 C10 C9 single SC4 C10 H10 single SC4 C11 C12 single SC4 C11 C14 single SC4 C12 C13 double SC4 C12 H12 single SC4 C13 C8 single SC4 C13 H13 single SC4 C8 C9 double SC4 C9 H9 single SC4 O3 C21 single SC4 C21 H211 single SC4 C21 H212 single SC4 C21 H213 single SC4 C14 O2 single SC4 C14 H141 single SC4 C14 H142 single SC4 O2 C15 single SC4 C16 C17 double SC4 C16 C15 single SC4 C17 C18 single SC4 C17 H17 single SC4 C18 C19 double SC4 C18 H18 single SC4 C19 C20 single SC4 C19 H19 single SC4 C20 C15 double # data_comp_SCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCA C8 C . 0.000 SCA N9 N . 0.000 SCA C4 C . 0.000 SCA C5 C . 0.000 SCA N7 N . 0.000 SCA N3 N . 0.000 SCA C2 C . 0.000 SCA N1 N . 0.000 SCA C6 C . 0.000 SCA N6 N . 0.000 SCA 'C1'' C . 0.000 SCA 'C2'' C . 0.000 SCA 'O2'' O . 0.000 SCA 'C3'' C . 0.000 SCA 'O3'' O . 0.000 SCA 'C4'' C . 0.000 SCA 'O4'' O . 0.000 SCA 'C5'' C . 0.000 SCA 'O5'' O . 0.000 SCA P1 P . 0.000 SCA O11 O . 0.000 SCA O12 O . 0.000 SCA O6 O . 0.000 SCA P2 P . 0.000 SCA O21 O . 0.000 SCA O22 O . 0.000 SCA O7 O . 0.000 SCA CPB C . 0.000 SCA CPA C . 0.000 SCA CP7 C . 0.000 SCA CP9 C . 0.000 SCA CP8 C . 0.000 SCA OP3 O . 0.000 SCA CP6 C . 0.000 SCA OP2 O . 0.000 SCA NP2 N . 0.000 SCA CP5 C . 0.000 SCA CP4 C . 0.000 SCA CP3 C . 0.000 SCA OP1 O . 0.000 SCA NP1 N . 0.000 SCA CP2 C . 0.000 SCA CP1 C . 0.000 SCA P3 P . 0.000 SCA O31 O . 0.000 SCA O32 O . 0.000 SCA O33 O . 0.000 SCA S S . 0.000 SCA CS1 C . 0.000 SCA OS1 O . 0.000 SCA CS2 C . 0.000 SCA CS3 C . 0.000 SCA CS4 C . 0.000 SCA OS4 O . 0.000 SCA OS5 O . 0.000 SCA H2 H . 0.000 SCA H8 H . 0.000 SCA HN61 H . 0.000 SCA HN62 H . 0.000 SCA 'H1'' H . 0.000 SCA 'H2'' H . 0.000 SCA 'HO2'' H . 0.000 SCA 'H3'' H . 0.000 SCA 'H4'' H . 0.000 SCA 'H5'1' H . 0.000 SCA 'H5'2' H . 0.000 SCA HOB H . 0.000 SCA HOM H . 0.000 SCA HPB1 H . 0.000 SCA HPB2 H . 0.000 SCA H7 H . 0.000 SCA H91 H . 0.000 SCA H92 H . 0.000 SCA H93 H . 0.000 SCA H81 H . 0.000 SCA H82 H . 0.000 SCA H83 H . 0.000 SCA HO3 H . 0.000 SCA HN2 H . 0.000 SCA H51 H . 0.000 SCA H52 H . 0.000 SCA H41 H . 0.000 SCA H42 H . 0.000 SCA HN1 H . 0.000 SCA H21 H . 0.000 SCA H22 H . 0.000 SCA H11 H . 0.000 SCA H12 H . 0.000 SCA HOW H . 0.000 SCA HOX H . 0.000 SCA HS21 H . 0.000 SCA HS22 H . 0.000 SCA HS31 H . 0.000 SCA HS32 H . 0.000 SCA HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCA C8 N9 single SCA C8 N7 double SCA C8 H8 single SCA N9 C4 single SCA N9 'C1'' single SCA C4 C5 single SCA C4 N3 double SCA C5 N7 single SCA C5 C6 double SCA N3 C2 single SCA C2 N1 double SCA C2 H2 single SCA N1 C6 single SCA C6 N6 single SCA N6 HN61 single SCA N6 HN62 single SCA 'C1'' 'C2'' single SCA 'C1'' 'O4'' single SCA 'C1'' 'H1'' single SCA 'C2'' 'O2'' single SCA 'C2'' 'C3'' single SCA 'C2'' 'H2'' single SCA 'O2'' 'HO2'' single SCA 'C3'' 'O3'' single SCA 'C3'' 'C4'' single SCA 'C3'' 'H3'' single SCA 'O3'' P3 single SCA 'C4'' 'O4'' single SCA 'C4'' 'C5'' single SCA 'C4'' 'H4'' single SCA 'C5'' 'O5'' single SCA 'C5'' 'H5'1' single SCA 'C5'' 'H5'2' single SCA 'O5'' P1 single SCA P1 O11 single SCA P1 O12 double SCA P1 O6 single SCA O11 HOB single SCA O6 P2 single SCA P2 O21 double SCA P2 O22 single SCA P2 O7 single SCA O22 HOM single SCA O7 CPB single SCA CPB CPA single SCA CPB HPB1 single SCA CPB HPB2 single SCA CPA CP7 single SCA CPA CP9 single SCA CPA CP8 single SCA CP7 OP3 single SCA CP7 CP6 single SCA CP7 H7 single SCA CP9 H91 single SCA CP9 H92 single SCA CP9 H93 single SCA CP8 H81 single SCA CP8 H82 single SCA CP8 H83 single SCA OP3 HO3 single SCA CP6 OP2 double SCA CP6 NP2 single SCA NP2 CP5 single SCA NP2 HN2 single SCA CP5 CP4 single SCA CP5 H51 single SCA CP5 H52 single SCA CP4 CP3 single SCA CP4 H41 single SCA CP4 H42 single SCA CP3 OP1 double SCA CP3 NP1 single SCA NP1 CP2 single SCA NP1 HN1 single SCA CP2 CP1 single SCA CP2 H21 single SCA CP2 H22 single SCA CP1 S single SCA CP1 H11 single SCA CP1 H12 single SCA P3 O31 double SCA P3 O32 single SCA P3 O33 single SCA O32 HOW single SCA O33 HOX single SCA S CS1 single SCA CS1 OS1 double SCA CS1 CS2 single SCA CS2 CS3 single SCA CS2 HS21 single SCA CS2 HS22 single SCA CS3 CS4 single SCA CS3 HS31 single SCA CS3 HS32 single SCA CS4 OS4 single SCA CS4 OS5 double SCA OS4 HO4 single # data_comp_SCC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCC S S . 0.000 SCC C1 C . 0.000 SCC C2 C . 0.000 SCC H11 H . 0.000 SCC H12 H . 0.000 SCC H21 H . 0.000 SCC H22 H . 0.000 SCC H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCC S C1 single SCC C1 C2 single SCC C1 H11 single SCC C1 H12 single SCC C2 H21 single SCC C2 H22 single SCC C2 H23 single # data_comp_SCD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCD C8 C . 0.000 SCD N9 N . 0.000 SCD C4 C . 0.000 SCD C5 C . 0.000 SCD N7 N . 0.000 SCD N3 N . 0.000 SCD C2 C . 0.000 SCD N1 N . 0.000 SCD C6 C . 0.000 SCD N6 N . 0.000 SCD 'C1'' C . 0.000 SCD 'C2'' C . 0.000 SCD 'O2'' O . 0.000 SCD 'C3'' C . 0.000 SCD 'O3'' O . 0.000 SCD 'C4'' C . 0.000 SCD 'O4'' O . 0.000 SCD 'C5'' C . 0.000 SCD 'O5'' O . 0.000 SCD P1 P . 0.000 SCD O11 O . 0.000 SCD O12 O . 0.000 SCD O6 O . 0.000 SCD P2 P . 0.000 SCD O21 O . 0.000 SCD O22 O . 0.000 SCD O7 O . 0.000 SCD CPB C . 0.000 SCD CPA C . 0.000 SCD CP7 C . 0.000 SCD CP9 C . 0.000 SCD CP8 C . 0.000 SCD OP3 O . 0.000 SCD CP6 C . 0.000 SCD OP2 O . 0.000 SCD NP2 N . 0.000 SCD CP5 C . 0.000 SCD CP4 C . 0.000 SCD CP3 C . 0.000 SCD OP1 O . 0.000 SCD NP1 N . 0.000 SCD CP2 C . 0.000 SCD CP1 C . 0.000 SCD P3 P . 0.000 SCD O31 O . 0.000 SCD O32 O . 0.000 SCD O33 O . 0.000 SCD CPS C . 0.000 SCD CS1 C . 0.000 SCD OS1 O . 0.000 SCD CS2 C . 0.000 SCD CS3 C . 0.000 SCD CS4 C . 0.000 SCD OS4 O . 0.000 SCD OS5 O . 0.000 SCD H8 H . 0.000 SCD H2 H . 0.000 SCD HN61 H . 0.000 SCD HN62 H . 0.000 SCD 'H1'' H . 0.000 SCD 'H2'' H . 0.000 SCD 'HO2'' H . 0.000 SCD 'H3'' H . 0.000 SCD 'H4'' H . 0.000 SCD 'H5'1' H . 0.000 SCD 'H5'2' H . 0.000 SCD H12 H . 0.000 SCD H22 H . 0.000 SCD HPB1 H . 0.000 SCD HPB2 H . 0.000 SCD HP7 H . 0.000 SCD HP91 H . 0.000 SCD HP92 H . 0.000 SCD HP93 H . 0.000 SCD HP81 H . 0.000 SCD HP82 H . 0.000 SCD HP83 H . 0.000 SCD HOP3 H . 0.000 SCD HNP2 H . 0.000 SCD HP51 H . 0.000 SCD HP52 H . 0.000 SCD HP41 H . 0.000 SCD HP42 H . 0.000 SCD HNP1 H . 0.000 SCD HP21 H . 0.000 SCD HP22 H . 0.000 SCD HP11 H . 0.000 SCD HP12 H . 0.000 SCD H32 H . 0.000 SCD H33 H . 0.000 SCD HPS1 H . 0.000 SCD HPS2 H . 0.000 SCD HS21 H . 0.000 SCD HS22 H . 0.000 SCD HS31 H . 0.000 SCD HS32 H . 0.000 SCD HOS5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCD C8 N9 single SCD C8 N7 double SCD C8 H8 single SCD N9 C4 single SCD N9 'C1'' single SCD C4 C5 single SCD C4 N3 double SCD C5 N7 single SCD C5 C6 double SCD N3 C2 single SCD C2 N1 double SCD C2 H2 single SCD N1 C6 single SCD C6 N6 single SCD N6 HN61 single SCD N6 HN62 single SCD 'C1'' 'C2'' single SCD 'C1'' 'O4'' single SCD 'C1'' 'H1'' single SCD 'C2'' 'O2'' single SCD 'C2'' 'C3'' single SCD 'C2'' 'H2'' single SCD 'O2'' 'HO2'' single SCD 'C3'' 'O3'' single SCD 'C3'' 'C4'' single SCD 'C3'' 'H3'' single SCD 'O3'' P3 single SCD 'C4'' 'O4'' single SCD 'C4'' 'C5'' single SCD 'C4'' 'H4'' single SCD 'C5'' 'O5'' single SCD 'C5'' 'H5'1' single SCD 'C5'' 'H5'2' single SCD 'O5'' P1 single SCD P1 O11 double SCD P1 O12 single SCD P1 O6 single SCD O12 H12 single SCD O6 P2 single SCD P2 O21 double SCD P2 O22 single SCD P2 O7 single SCD O22 H22 single SCD O7 CPB single SCD CPB CPA single SCD CPB HPB1 single SCD CPB HPB2 single SCD CPA CP7 single SCD CPA CP9 single SCD CPA CP8 single SCD CP7 OP3 single SCD CP7 CP6 single SCD CP7 HP7 single SCD CP9 HP91 single SCD CP9 HP92 single SCD CP9 HP93 single SCD CP8 HP81 single SCD CP8 HP82 single SCD CP8 HP83 single SCD OP3 HOP3 single SCD CP6 OP2 double SCD CP6 NP2 single SCD NP2 CP5 single SCD NP2 HNP2 single SCD CP5 CP4 single SCD CP5 HP51 single SCD CP5 HP52 single SCD CP4 CP3 single SCD CP4 HP41 single SCD CP4 HP42 single SCD CP3 OP1 double SCD CP3 NP1 single SCD NP1 CP2 single SCD NP1 HNP1 single SCD CP2 CP1 single SCD CP2 HP21 single SCD CP2 HP22 single SCD CP1 CPS single SCD CP1 HP11 single SCD CP1 HP12 single SCD P3 O31 double SCD P3 O32 single SCD P3 O33 single SCD O32 H32 single SCD O33 H33 single SCD CPS CS1 single SCD CPS HPS1 single SCD CPS HPS2 single SCD CS1 OS1 double SCD CS1 CS2 single SCD CS2 CS3 single SCD CS2 HS21 single SCD CS2 HS22 single SCD CS3 CS4 single SCD CS3 HS31 single SCD CS3 HS32 single SCD CS4 OS4 double SCD CS4 OS5 single SCD OS5 HOS5 single # data_comp_SCH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCH N N . 0.000 SCH CA C . 0.000 SCH CB C . 0.000 SCH SG S . 0.000 SCH SD S . 0.000 SCH CE C . 0.000 SCH C C . 0.000 SCH O O . 0.000 SCH OXT O . 0.000 SCH H H . 0.000 SCH HN H . 0.000 SCH HA H . 0.000 SCH HB1 H . 0.000 SCH HB2 H . 0.000 SCH HE1 H . 0.000 SCH HE2 H . 0.000 SCH HE3 H . 0.000 SCH HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCH N CA single SCH N H single SCH N HN single SCH CA CB single SCH CA C single SCH CA HA single SCH CB SG single SCH CB HB1 single SCH CB HB2 single SCH SG SD single SCH SD CE single SCH CE HE1 single SCH CE HE2 single SCH CE HE3 single SCH C O double SCH C OXT single SCH OXT HXT single # data_comp_SCI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCI N N . 0.000 SCI CA C . 0.000 SCI CB C . 0.000 SCI CG C . 0.000 SCI CD C . 0.000 SCI NE N . 0.000 SCI CZ C . 0.000 SCI NH1 N . 0.000 SCI S S . 0.000 SCI C C . 0.000 SCI OT1 O . 0.000 SCI OT2 O . 0.000 SCI HN1 H . 0.000 SCI HN2 H . 0.000 SCI HA H . 0.000 SCI HB1 H . 0.000 SCI HB2 H . 0.000 SCI HG1 H . 0.000 SCI HG2 H . 0.000 SCI HD1 H . 0.000 SCI HD2 H . 0.000 SCI HN11 H . 0.000 SCI HN12 H . 0.000 SCI HS H . 0.000 SCI HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCI N CA single SCI N HN1 single SCI N HN2 single SCI CA CB single SCI CA C single SCI CA HA single SCI CB CG single SCI CB HB1 single SCI CB HB2 single SCI CG CD single SCI CG HG1 single SCI CG HG2 single SCI CD NE single SCI CD HD1 single SCI CD HD2 single SCI NE CZ double SCI CZ NH1 single SCI CZ S single SCI NH1 HN11 single SCI NH1 HN12 single SCI S HS single SCI C OT1 double SCI C OT2 single SCI OT2 HO2 single # data_comp_SCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCP N1 N . 0.000 SCP C2 C . 0.000 SCP C2A C . 0.000 SCP C3 C . 0.000 SCP O3 O . 0.000 SCP C4 C . 0.000 SCP C4A C . 0.000 SCP C5 C . 0.000 SCP C6 C . 0.000 SCP C5A C . 0.000 SCP O4P O . 0.000 SCP P P . 0.000 SCP O1P O . 0.000 SCP O2P O . 0.000 SCP O3P O . 0.000 SCP N N . 0.000 SCP CA C . 0.000 SCP C C . 0.000 SCP O O . 0.000 SCP ND N . 0.000 SCP OG O . 0.000 SCP CB C . 0.000 SCP H2A1 H . 0.000 SCP H2A2 H . 0.000 SCP H2A3 H . 0.000 SCP HO3 H . 0.000 SCP H4A1 H . 0.000 SCP H4A2 H . 0.000 SCP H5A1 H . 0.000 SCP H5A2 H . 0.000 SCP H6 H . 0.000 SCP HOP2 H . 0.000 SCP HOP3 H . 0.000 SCP HN H . 0.000 SCP HA H . 0.000 SCP HND H . 0.000 SCP HB1 H . 0.000 SCP HB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCP N1 C2 double SCP N1 C6 single SCP C2 C2A single SCP C2 C3 single SCP C2A H2A1 single SCP C2A H2A2 single SCP C2A H2A3 single SCP C3 O3 single SCP C3 C4 double SCP O3 HO3 single SCP C4 C4A single SCP C4 C5 single SCP C4A N single SCP C4A H4A1 single SCP C4A H4A2 single SCP C5 C6 double SCP C5 C5A single SCP C6 H6 single SCP C5A O4P single SCP C5A H5A1 single SCP C5A H5A2 single SCP O4P P single SCP P O1P double SCP P O2P single SCP P O3P single SCP O2P HOP2 single SCP O3P HOP3 single SCP N CA single SCP N HN single SCP CA CB single SCP CA C single SCP CA HA single SCP C ND single SCP C O double SCP ND OG single SCP ND HND single SCP OG CB single SCP CB HB1 single SCP CB HB2 single # data_comp_SCR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCR C1 C . 0.000 SCR C2 C . 0.000 SCR C3 C . 0.000 SCR C4 C . 0.000 SCR C5 C . 0.000 SCR C6 C . 0.000 SCR C11 C . 0.000 SCR C12 C . 0.000 SCR C13 C . 0.000 SCR C14 C . 0.000 SCR C15 C . 0.000 SCR C16 C . 0.000 SCR O1 O . 0.000 SCR O2 O . 0.000 SCR O22 O . 0.000 SCR O23 O . 0.000 SCR O24 O . 0.000 SCR O3 O . 0.000 SCR O32 O . 0.000 SCR O33 O . 0.000 SCR O34 O . 0.000 SCR O4 O . 0.000 SCR O42 O . 0.000 SCR O43 O . 0.000 SCR O44 O . 0.000 SCR O5 O . 0.000 SCR O6 O . 0.000 SCR O62 O . 0.000 SCR O63 O . 0.000 SCR O64 O . 0.000 SCR O10 O . 0.000 SCR O51 O . 0.000 SCR O52 O . 0.000 SCR O53 O . 0.000 SCR O54 O . 0.000 SCR O71 O . 0.000 SCR O72 O . 0.000 SCR O73 O . 0.000 SCR O74 O . 0.000 SCR O81 O . 0.000 SCR O82 O . 0.000 SCR O83 O . 0.000 SCR O84 O . 0.000 SCR O91 O . 0.000 SCR O92 O . 0.000 SCR O93 O . 0.000 SCR O94 O . 0.000 SCR S2 S . 0.000 SCR S3 S . 0.000 SCR S4 S . 0.000 SCR S6 S . 0.000 SCR S11 S . 0.000 SCR S12 S . 0.000 SCR S13 S . 0.000 SCR S14 S . 0.000 SCR H1 H . 0.000 SCR H2 H . 0.000 SCR H3 H . 0.000 SCR H4 H . 0.000 SCR H5 H . 0.000 SCR H61 H . 0.000 SCR H62 H . 0.000 SCR H111 H . 0.000 SCR H112 H . 0.000 SCR H13 H . 0.000 SCR H14 H . 0.000 SCR H15 H . 0.000 SCR H161 H . 0.000 SCR H162 H . 0.000 SCR H24 H . 0.000 SCR H34 H . 0.000 SCR H44 H . 0.000 SCR H54 H . 0.000 SCR H64 H . 0.000 SCR H74 H . 0.000 SCR H84 H . 0.000 SCR H94 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCR C1 C2 single SCR C1 O1 single SCR C1 O5 single SCR C1 H1 single SCR C2 C3 single SCR C2 O2 single SCR C2 H2 single SCR C3 C4 single SCR C3 O3 single SCR C3 H3 single SCR C4 C5 single SCR C4 O4 single SCR C4 H4 single SCR C5 C6 single SCR C5 O5 single SCR C5 H5 single SCR C6 O6 single SCR C6 H61 single SCR C6 H62 single SCR C11 C12 single SCR C11 O81 single SCR C11 H111 single SCR C11 H112 single SCR C12 C13 single SCR C12 O1 single SCR C12 O10 single SCR C13 C14 single SCR C13 O91 single SCR C13 H13 single SCR C14 C15 single SCR C14 O71 single SCR C14 H14 single SCR C15 C16 single SCR C15 O10 single SCR C15 H15 single SCR C16 O51 single SCR C16 H161 single SCR C16 H162 single SCR O2 S2 single SCR O22 S2 double SCR O23 S2 double SCR O24 S2 single SCR O24 H24 single SCR O3 S3 single SCR O32 S3 double SCR O33 S3 double SCR O34 S3 single SCR O34 H34 single SCR O4 S4 single SCR O42 S4 double SCR O43 S4 double SCR O44 S4 single SCR O44 H44 single SCR O6 S6 single SCR O62 S6 double SCR O63 S6 double SCR O64 S6 single SCR O64 H64 single SCR O51 S14 single SCR O52 S14 double SCR O53 S14 double SCR O54 S14 single SCR O54 H54 single SCR O71 S13 single SCR O72 S13 double SCR O73 S13 double SCR O74 S13 single SCR O74 H74 single SCR O81 S11 single SCR O82 S11 double SCR O83 S11 double SCR O84 S11 single SCR O84 H84 single SCR O91 S12 single SCR O92 S12 double SCR O93 S12 double SCR O94 S12 single SCR O94 H94 single # data_comp_SCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCS N N . 0.000 SCS CA C . 0.000 SCS C C . 0.000 SCS O O . 0.000 SCS CB C . 0.000 SCS SG S . 0.000 SCS SD S . 0.000 SCS CE C . 0.000 SCS CZ C . 0.000 SCS HN1 H . 0.000 SCS HN2 H . 0.000 SCS HA H . 0.000 SCS H H . 0.000 SCS HB1 H . 0.000 SCS HB2 H . 0.000 SCS HE1 H . 0.000 SCS HE2 H . 0.000 SCS HE3 H . 0.000 SCS HZ1 H . 0.000 SCS HZ2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SCS N CA single SCS N HN1 single SCS N HN2 single SCS CA C single SCS CA CB single SCS CA HA single SCS C O double SCS C H single SCS CB SG single SCS CB HB1 single SCS CB HB2 single SCS SG SD single SCS SD CZ single SCS CE CZ single SCS CE HE1 single SCS CE HE2 single SCS CE HE3 single SCS CZ HZ1 single SCS CZ HZ2 single # data_comp_SD8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SD8 C1 C . 0.000 SD8 C2 C . 0.000 SD8 C3 C . 0.000 SD8 C4 C . 0.000 SD8 C5 C . 0.000 SD8 C6 C . 0.000 SD8 C7 C . 0.000 SD8 C8 C . 0.000 SD8 C9 C . 0.000 SD8 C10 C . 0.000 SD8 C11 C . 0.000 SD8 C12 C . 0.000 SD8 C13 C . 0.000 SD8 C14 C . 0.000 SD8 C15 C . 0.000 SD8 C16 C . 0.000 SD8 C17 C . 0.000 SD8 C18 C . 0.000 SD8 N1 N . 0.000 SD8 N2 N . 0.000 SD8 N3 N . 0.000 SD8 N4 N . 0.000 SD8 O1 O . 0.000 SD8 O2 O . 0.000 SD8 S1 S . 0.000 SD8 S2 S . 0.000 SD8 H21 H . 0.000 SD8 H22 H . 0.000 SD8 H4 H . 0.000 SD8 H5 H . 0.000 SD8 H6 H . 0.000 SD8 H7 H . 0.000 SD8 H91 H . 0.000 SD8 H92 H . 0.000 SD8 H101 H . 0.000 SD8 H102 H . 0.000 SD8 H111 H . 0.000 SD8 H112 H . 0.000 SD8 H121 H . 0.000 SD8 H122 H . 0.000 SD8 H14 H . 0.000 SD8 H171 H . 0.000 SD8 H172 H . 0.000 SD8 H181 H . 0.000 SD8 H182 H . 0.000 SD8 H183 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SD8 C1 C2 single SD8 C1 N1 double SD8 C1 N2 single SD8 C2 S1 single SD8 C2 H21 single SD8 C2 H22 single SD8 C3 C4 double SD8 C3 C8 single SD8 C3 S1 single SD8 C4 C5 single SD8 C4 H4 single SD8 C5 C6 double SD8 C5 H5 single SD8 C6 C7 single SD8 C6 H6 single SD8 C7 C8 double SD8 C7 H7 single SD8 C8 N1 single SD8 C9 C10 single SD8 C9 N2 single SD8 C9 H91 single SD8 C9 H92 single SD8 C10 N3 single SD8 C10 H101 single SD8 C10 H102 single SD8 C11 C12 single SD8 C11 N3 single SD8 C11 H111 single SD8 C11 H112 single SD8 C12 N2 single SD8 C12 H121 single SD8 C12 H122 single SD8 C13 N3 single SD8 C13 N4 double SD8 C13 S2 single SD8 C14 C15 double SD8 C14 S2 single SD8 C14 H14 single SD8 C15 C16 single SD8 C15 N4 single SD8 C16 O1 double SD8 C16 O2 single SD8 C17 C18 single SD8 C17 O2 single SD8 C17 H171 single SD8 C17 H172 single SD8 C18 H181 single SD8 C18 H182 single SD8 C18 H183 single # data_comp_SDK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SDK C1 C . 0.000 SDK C2 C . 0.000 SDK C3 C . 0.000 SDK C4 C . 0.000 SDK C5 C . 0.000 SDK C6 C . 0.000 SDK C7 C . 0.000 SDK O8 O . 0.000 SDK C9 C . 0.000 SDK O10 O . 0.000 SDK C11 C . 0.000 SDK C12 C . 0.000 SDK C13 C . 0.000 SDK C14 C . 0.000 SDK C15 C . 0.000 SDK C16 C . 0.000 SDK O17 O . 0.000 SDK N18 N . 0.000 SDK C19 C . 0.000 SDK N20 N . 0.000 SDK C21 C . 0.000 SDK O22 O . 0.000 SDK C23 C . 0.000 SDK C24 C . 0.000 SDK C25 C . 0.000 SDK C26 C . 0.000 SDK C27 C . 0.000 SDK C28 C . 0.000 SDK C29 C . 0.000 SDK O30 O . 0.000 SDK C31 C . 0.000 SDK O32 O . 0.000 SDK C33 C . 0.000 SDK C34 C . 0.000 SDK C35 C . 0.000 SDK C36 C . 0.000 SDK C37 C . 0.000 SDK C38 C . 0.000 SDK O39 O . 0.000 SDK N40 N . 0.000 SDK C41 C . 0.000 SDK N42 N . 0.000 SDK H1 H . 0.000 SDK H2 H . 0.000 SDK H3 H . 0.000 SDK H5 H . 0.000 SDK H6 H . 0.000 SDK H71 H . 0.000 SDK H72 H . 0.000 SDK H11 H . 0.000 SDK H121 H . 0.000 SDK H122 H . 0.000 SDK H13 H . 0.000 SDK H141 H . 0.000 SDK H142 H . 0.000 SDK H143 H . 0.000 SDK H151 H . 0.000 SDK H152 H . 0.000 SDK H153 H . 0.000 SDK HN8 H . 0.000 SDK H191 H . 0.000 SDK H192 H . 0.000 SDK HN2 H . 0.000 SDK H23 H . 0.000 SDK H24 H . 0.000 SDK H25 H . 0.000 SDK H27 H . 0.000 SDK H28 H . 0.000 SDK H291 H . 0.000 SDK H292 H . 0.000 SDK H33 H . 0.000 SDK H341 H . 0.000 SDK H342 H . 0.000 SDK H35 H . 0.000 SDK H361 H . 0.000 SDK H362 H . 0.000 SDK H363 H . 0.000 SDK H371 H . 0.000 SDK H372 H . 0.000 SDK H373 H . 0.000 SDK HN4 H . 0.000 SDK H411 H . 0.000 SDK H412 H . 0.000 SDK HN H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SDK C1 C2 double SDK C1 C6 single SDK C1 H1 single SDK C2 C3 single SDK C2 H2 single SDK C3 C4 double SDK C3 H3 single SDK C4 C5 single SDK C4 C7 single SDK C5 C6 double SDK C5 H5 single SDK C6 H6 single SDK C7 O8 single SDK C7 H71 single SDK C7 H72 single SDK O8 C9 single SDK C9 O10 double SDK C9 N20 single SDK C11 C12 single SDK C11 C16 single SDK C11 N20 single SDK C11 H11 single SDK C12 C13 single SDK C12 H121 single SDK C12 H122 single SDK C13 C14 single SDK C13 C15 single SDK C13 H13 single SDK C14 H141 single SDK C14 H142 single SDK C14 H143 single SDK C15 H151 single SDK C15 H152 single SDK C15 H153 single SDK C16 O17 double SDK C16 N18 single SDK N18 C19 single SDK N18 HN8 single SDK C19 C21 single SDK C19 H191 single SDK C19 H192 single SDK N20 HN2 single SDK C21 O22 double SDK C21 C41 single SDK C23 C24 double SDK C23 C28 single SDK C23 H23 single SDK C24 C25 single SDK C24 H24 single SDK C25 C26 double SDK C25 H25 single SDK C26 C27 single SDK C26 C29 single SDK C27 C28 double SDK C27 H27 single SDK C28 H28 single SDK C29 O30 single SDK C29 H291 single SDK C29 H292 single SDK O30 C31 single SDK C31 O32 double SDK C31 N42 single SDK C33 C34 single SDK C33 C38 single SDK C33 N42 single SDK C33 H33 single SDK C34 C35 single SDK C34 H341 single SDK C34 H342 single SDK C35 C36 single SDK C35 C37 single SDK C35 H35 single SDK C36 H361 single SDK C36 H362 single SDK C36 H363 single SDK C37 H371 single SDK C37 H372 single SDK C37 H373 single SDK C38 O39 double SDK C38 N40 single SDK N40 C41 single SDK N40 HN4 single SDK C41 H411 single SDK C41 H412 single SDK N42 HN single # data_comp_SDZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SDZ N1 N . 0.000 SDZ C2 C . 0.000 SDZ C3 C . 0.000 SDZ C4 C . 0.000 SDZ C5 C . 0.000 SDZ C6 C . 0.000 SDZ N2 N . 0.000 SDZ C7 C . 0.000 SDZ C8 C . 0.000 SDZ N3 N . 0.000 SDZ C9 C . 0.000 SDZ C10 C . 0.000 SDZ C11 C . 0.000 SDZ C12 C . 0.000 SDZ O1 O . 0.000 SDZ C13 C . 0.000 SDZ O2 O . 0.000 SDZ C14 C . 0.000 SDZ C15 C . 0.000 SDZ C16 C . 0.000 SDZ C17 C . 0.000 SDZ C18 C . 0.000 SDZ C19 C . 0.000 SDZ C20 C . 0.000 SDZ C21 C . 0.000 SDZ C22 C . 0.000 SDZ C23 C . 0.000 SDZ C24 C . 0.000 SDZ C25 C . 0.000 SDZ H2 H . 0.000 SDZ H3 H . 0.000 SDZ H4 H . 0.000 SDZ H5 H . 0.000 SDZ H71 H . 0.000 SDZ H72 H . 0.000 SDZ H81 H . 0.000 SDZ H82 H . 0.000 SDZ H91 H . 0.000 SDZ H92 H . 0.000 SDZ H101 H . 0.000 SDZ H102 H . 0.000 SDZ H111 H . 0.000 SDZ H112 H . 0.000 SDZ H12 H . 0.000 SDZ H131 H . 0.000 SDZ H132 H . 0.000 SDZ H15 H . 0.000 SDZ H16 H . 0.000 SDZ H18 H . 0.000 SDZ H19 H . 0.000 SDZ H20 H . 0.000 SDZ H211 H . 0.000 SDZ H212 H . 0.000 SDZ H221 H . 0.000 SDZ H222 H . 0.000 SDZ H231 H . 0.000 SDZ H232 H . 0.000 SDZ H241 H . 0.000 SDZ H242 H . 0.000 SDZ H251 H . 0.000 SDZ H252 H . 0.000 SDZ HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SDZ N1 C2 double SDZ N1 C6 single SDZ C2 C3 single SDZ C2 H2 single SDZ C3 C4 double SDZ C3 H3 single SDZ C4 C5 single SDZ C4 H4 single SDZ C5 C6 double SDZ C5 H5 single SDZ C6 N2 single SDZ N2 C7 single SDZ N2 C9 single SDZ C7 C8 single SDZ C7 H71 single SDZ C7 H72 single SDZ C8 N3 single SDZ C8 H81 single SDZ C8 H82 single SDZ N3 C10 single SDZ N3 C11 single SDZ C9 C10 single SDZ C9 H91 single SDZ C9 H92 single SDZ C10 H101 single SDZ C10 H102 single SDZ C11 C12 single SDZ C11 H111 single SDZ C11 H112 single SDZ C12 C13 single SDZ C12 O1 single SDZ C12 H12 single SDZ O1 HO1 single SDZ C13 O2 single SDZ C13 H131 single SDZ C13 H132 single SDZ O2 C14 single SDZ C14 C15 double SDZ C14 C19 single SDZ C15 C16 single SDZ C15 H15 single SDZ C16 C17 double SDZ C16 H16 single SDZ C17 C18 single SDZ C17 C20 single SDZ C18 C19 double SDZ C18 H18 single SDZ C19 H19 single SDZ C20 C21 single SDZ C20 C25 single SDZ C20 H20 single SDZ C21 C22 single SDZ C21 H211 single SDZ C21 H212 single SDZ C22 C23 single SDZ C22 H221 single SDZ C22 H222 single SDZ C23 C24 single SDZ C23 H231 single SDZ C23 H232 single SDZ C24 C25 single SDZ C24 H241 single SDZ C24 H242 single SDZ C25 H251 single SDZ C25 H252 single # data_comp_SE4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SE4 SE SE . 0.000 SE4 O1 O . 0.000 SE4 O2 O . 0.000 SE4 O3 O . -1.000 SE4 O4 O . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SE4 SE O1 double SE4 SE O2 double SE4 SE O3 single SE4 SE O4 single # data_comp_SEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEA N N . 0.000 SEA CA C . 0.000 SEA CB C . 0.000 SEA SG S . 0.000 SEA HN1 H . 0.000 SEA HN2 H . 0.000 SEA HA1 H . 0.000 SEA HA2 H . 0.000 SEA HB1 H . 0.000 SEA HB2 H . 0.000 SEA HG H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEA N CA single SEA N HN1 single SEA N HN2 single SEA CA CB single SEA CA HA1 single SEA CA HA2 single SEA CB SG single SEA CB HB1 single SEA CB HB2 single SEA SG HG single # data_comp_SEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEB C C . 0.000 SEB N N . 0.000 SEB CI2 C . 0.000 SEB CH2 C . 0.000 SEB CJ C . 0.000 SEB CI1 C . 0.000 SEB CH1 C . 0.000 SEB CZ C . 0.000 SEB CE C . 0.000 SEB OD2 O . 0.000 SEB OD1 O . 0.000 SEB SD S . 0.000 SEB OG O . 0.000 SEB CB C . 0.000 SEB CA C . 0.000 SEB O O . 0.000 SEB OXT O . 0.000 SEB HXT H . 0.000 SEB H H . 0.000 SEB HN2 H . 0.000 SEB HA H . 0.000 SEB HB1 H . 0.000 SEB HB2 H . 0.000 SEB HE1 H . 0.000 SEB HE2 H . 0.000 SEB HH1 H . 0.000 SEB HH2 H . 0.000 SEB HI1 H . 0.000 SEB HI2 H . 0.000 SEB HJ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEB C CA single SEB C O double SEB C OXT single SEB N CA single SEB N H single SEB N HN2 single SEB CI2 CH2 double SEB CI2 CJ single SEB CI2 HI2 single SEB CH2 CZ single SEB CH2 HH2 single SEB CJ CI1 double SEB CJ HJ single SEB CI1 CH1 single SEB CI1 HI1 single SEB CH1 CZ double SEB CH1 HH1 single SEB CZ CE single SEB CE SD single SEB CE HE1 single SEB CE HE2 single SEB OD2 SD double SEB OD1 SD double SEB SD OG single SEB OG CB single SEB CB CA single SEB CB HB1 single SEB CB HB2 single SEB CA HA single SEB OXT HXT single # data_comp_SEC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEC N N . 0.000 SEC CA C . 0.000 SEC C C . 0.000 SEC O O . 0.000 SEC CB C . 0.000 SEC SEG SE . 0.000 SEC OD1 O . 0.000 SEC OD2 O . 0.000 SEC OXT O . 0.000 SEC HN1 H . 0.000 SEC HN2 H . 0.000 SEC HA H . 0.000 SEC HB1 H . 0.000 SEC HB2 H . 0.000 SEC HD2 H . 0.000 SEC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEC N CA single SEC N HN1 single SEC N HN2 single SEC CA C single SEC CA CB single SEC CA HA single SEC C O double SEC C OXT single SEC CB SEG single SEC CB HB1 single SEC CB HB2 single SEC SEG OD1 double SEC SEG OD2 single SEC OD2 HD2 single SEC OXT HXT single # data_comp_SEG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEG N N . 0.000 SEG OD O . 0.000 SEG CB C . 0.000 SEG CA C . 0.000 SEG C C . 0.000 SEG O O . 0.000 SEG OXT O . 0.000 SEG HN1 H . 0.000 SEG HN2 H . 0.000 SEG HOD H . 0.000 SEG HB1 H . 0.000 SEG HB2 H . 0.000 SEG HA H . 0.000 SEG HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEG N CA single SEG N HN1 single SEG N HN2 single SEG OD CB single SEG OD HOD single SEG CB CA single SEG CB HB1 single SEG CB HB2 single SEG CA C single SEG CA HA single SEG C O double SEG C OXT single SEG OXT HXT single # data_comp_SEM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEM C1 C . 0.000 SEM C2 C . 0.000 SEM O2 O . 0.000 SEM C3 C . 0.000 SEM N3 N . 0.000 SEM C4 C . 0.000 SEM 'O'' O . 0.000 SEM 'C'' C . 0.000 SEM 'C1'' C . 0.000 SEM 'C2'' C . 0.000 SEM 'C3'' C . 0.000 SEM 'C4'' C . 0.000 SEM 'C5'' C . 0.000 SEM 'C6'' C . 0.000 SEM H11 H . 0.000 SEM H12 H . 0.000 SEM H13 H . 0.000 SEM H3 H . 0.000 SEM HN31 H . 0.000 SEM HN32 H . 0.000 SEM H41 H . 0.000 SEM H42 H . 0.000 SEM 'H'1' H . 0.000 SEM 'H'2' H . 0.000 SEM 'H2'' H . 0.000 SEM 'H3'' H . 0.000 SEM 'H4'' H . 0.000 SEM 'H5'' H . 0.000 SEM 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEM C1 C2 single SEM C1 H11 single SEM C1 H12 single SEM C1 H13 single SEM C2 C3 single SEM C2 O2 double SEM C3 C4 single SEM C3 N3 single SEM C3 H3 single SEM N3 HN31 single SEM N3 HN32 single SEM C4 'O'' single SEM C4 H41 single SEM C4 H42 single SEM 'O'' 'C'' single SEM 'C'' 'C1'' single SEM 'C'' 'H'1' single SEM 'C'' 'H'2' single SEM 'C1'' 'C2'' double SEM 'C1'' 'C6'' single SEM 'C2'' 'C3'' single SEM 'C2'' 'H2'' single SEM 'C3'' 'C4'' double SEM 'C3'' 'H3'' single SEM 'C4'' 'C5'' single SEM 'C4'' 'H4'' single SEM 'C5'' 'C6'' double SEM 'C5'' 'H5'' single SEM 'C6'' 'H6'' single # data_comp_SEO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEO OB1 O . 0.000 SEO CB1 C . 0.000 SEO CB C . 0.000 SEO SG S . 0.000 SEO HO1 H . 0.000 SEO HB11 H . 0.000 SEO HB12 H . 0.000 SEO HB1 H . 0.000 SEO HB2 H . 0.000 SEO HS H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEO OB1 CB1 single SEO OB1 HO1 single SEO CB1 CB single SEO CB1 HB11 single SEO CB1 HB12 single SEO CB SG single SEO CB HB1 single SEO CB HB2 single SEO SG HS single # data_comp_SES # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SES C1 C . 0.000 SES C2 C . 0.000 SES C3 C . 0.000 SES C4 C . 0.000 SES C11 C . 0.000 SES C12 C . 0.000 SES C13 C . 0.000 SES N21 N . 0.000 SES C22 C . 0.000 SES N22 N . 0.000 SES SE1 SE . 0.000 SES C24 C . 0.000 SES C25 C . 0.000 SES H11 H . 0.000 SES H12 H . 0.000 SES H13 H . 0.000 SES H21 H . 0.000 SES H22 H . 0.000 SES H31 H . 0.000 SES H32 H . 0.000 SES H41 H . 0.000 SES H42 H . 0.000 SES H111 H . 0.000 SES H112 H . 0.000 SES H113 H . 0.000 SES H121 H . 0.000 SES H122 H . 0.000 SES H131 H . 0.000 SES H132 H . 0.000 SES HN21 H . 0.000 SES HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SES C1 C2 single SES C1 H11 single SES C1 H12 single SES C1 H13 single SES C2 C3 single SES C2 H21 single SES C2 H22 single SES C3 C4 single SES C3 H31 single SES C3 H32 single SES C4 C25 single SES C4 H41 single SES C4 H42 single SES C11 C12 single SES C11 H111 single SES C11 H112 single SES C11 H113 single SES C12 C13 single SES C12 H121 single SES C12 H122 single SES C13 C24 single SES C13 H131 single SES C13 H132 single SES N21 C25 double SES N21 C22 single SES C22 SE1 double SES C22 N22 single SES N22 HN21 single SES N22 HN22 single SES SE1 C24 double SES C24 C25 single # data_comp_SET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SET N N . 0.000 SET CA C . 0.000 SET CB C . 0.000 SET OG O . 0.000 SET NT N . 0.000 SET C C . 0.000 SET O O . 0.000 SET HN1 H . 0.000 SET HN2 H . 0.000 SET HA H . 0.000 SET HB1 H . 0.000 SET HB2 H . 0.000 SET HOG H . 0.000 SET HNT1 H . 0.000 SET HNT2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SET N CA single SET N HN1 single SET N HN2 single SET CA CB single SET CA C single SET CA HA single SET CB OG single SET CB HB1 single SET CB HB2 single SET OG HOG single SET NT C single SET NT HNT1 single SET NT HNT2 single SET C O double # data_comp_SEU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEU C1 C . 0.000 SEU C2 C . 0.000 SEU S3 S . 0.000 SEU C4 C . 0.000 SEU N5 N . 0.000 SEU N6 N . 0.000 SEU H11 H . 0.000 SEU H12 H . 0.000 SEU H13 H . 0.000 SEU H21 H . 0.000 SEU H22 H . 0.000 SEU HN5 H . 0.000 SEU HN61 H . 0.000 SEU HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SEU C1 C2 single SEU C1 H11 single SEU C1 H12 single SEU C1 H13 single SEU C2 S3 single SEU C2 H21 single SEU C2 H22 single SEU S3 C4 single SEU C4 N5 double SEU C4 N6 single SEU N5 HN5 single SEU N6 HN61 single SEU N6 HN62 single # data_comp_SFG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SFG N N . 0.000 SFG CA C . 0.000 SFG C C . 0.000 SFG O O . 0.000 SFG OXT O . 0.000 SFG CB C . 0.000 SFG CG C . 0.000 SFG CD C . 0.000 SFG NE N . 0.000 SFG C5* C . 0.000 SFG C4* C . 0.000 SFG O4* O . 0.000 SFG C3* C . 0.000 SFG O3* O . 0.000 SFG C2* C . 0.000 SFG O2* O . 0.000 SFG C1* C . 0.000 SFG N9 N . 0.000 SFG C8 C . 0.000 SFG N7 N . 0.000 SFG C5 C . 0.000 SFG C6 C . 0.000 SFG N6 N . 0.000 SFG N1 N . 0.000 SFG C2 C . 0.000 SFG N3 N . 0.000 SFG C4 C . 0.000 SFG HN1 H . 0.000 SFG HN2 H . 0.000 SFG HA H . 0.000 SFG HXT H . 0.000 SFG HB1 H . 0.000 SFG HB2 H . 0.000 SFG HG1 H . 0.000 SFG HG2 H . 0.000 SFG HD H . 0.000 SFG HNE1 H . 0.000 SFG HNE2 H . 0.000 SFG H5*1 H . 0.000 SFG H5*2 H . 0.000 SFG H4* H . 0.000 SFG H3* H . 0.000 SFG HO3* H . 0.000 SFG H2* H . 0.000 SFG HO2* H . 0.000 SFG H1* H . 0.000 SFG H8 H . 0.000 SFG HN61 H . 0.000 SFG HN62 H . 0.000 SFG H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SFG N CA single SFG N HN1 single SFG N HN2 single SFG CA C single SFG CA CB single SFG CA HA single SFG C O double SFG C OXT single SFG OXT HXT single SFG CB CG single SFG CB HB1 single SFG CB HB2 single SFG CG CD single SFG CG HG1 single SFG CG HG2 single SFG CD NE single SFG CD C5* single SFG CD HD single SFG NE HNE1 single SFG NE HNE2 single SFG C5* C4* single SFG C5* H5*1 single SFG C5* H5*2 single SFG C4* O4* single SFG C4* C3* single SFG C4* H4* single SFG O4* C1* single SFG C3* O3* single SFG C3* C2* single SFG C3* H3* single SFG O3* HO3* single SFG C2* O2* single SFG C2* C1* single SFG C2* H2* single SFG O2* HO2* single SFG C1* N9 single SFG C1* H1* single SFG N9 C8 single SFG N9 C4 single SFG C8 N7 double SFG C8 H8 single SFG N7 C5 single SFG C5 C6 single SFG C5 C4 double SFG C6 N6 single SFG C6 N1 double SFG N6 HN61 single SFG N6 HN62 single SFG N1 C2 single SFG C2 N3 double SFG C2 H2 single SFG N3 C4 single # data_comp_SFN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SFN S S . 0.000 SFN O1 O . 0.000 SFN O2 O . 0.000 SFN O3 O . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SFN S O1 double SFN S O2 double SFN S O3 single # data_comp_SFO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SFO S S . 0.000 SFO O1 O . 0.000 SFO O2 O . 0.000 SFO O3 O . 0.000 SFO HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SFO S O1 double SFO S O2 single SFO S O3 single SFO O3 HO3 single # data_comp_SGA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SGA C1 C . 0.000 SGA C2 C . 0.000 SGA C3 C . 0.000 SGA C4 C . 0.000 SGA C5 C . 0.000 SGA C6 C . 0.000 SGA O1 O . 0.000 SGA O2 O . 0.000 SGA O3 O . 0.000 SGA O4 O . 0.000 SGA O5 O . 0.000 SGA O6 O . 0.000 SGA S S . 0.000 SGA O1S O . 0.000 SGA O2S O . 0.000 SGA O3S O . 0.000 SGA H1 H . 0.000 SGA H2 H . 0.000 SGA H3 H . 0.000 SGA H4 H . 0.000 SGA H5 H . 0.000 SGA H61 H . 0.000 SGA H62 H . 0.000 SGA HO1 H . 0.000 SGA HO2 H . 0.000 SGA HO4 H . 0.000 SGA HO6 H . 0.000 SGA HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SGA C1 C2 single SGA C1 O1 single SGA C1 O5 single SGA C1 H1 single SGA C2 C3 single SGA C2 O2 single SGA C2 H2 single SGA C3 C4 single SGA C3 O3 single SGA C3 H3 single SGA C4 C5 single SGA C4 O4 single SGA C4 H4 single SGA C5 C6 single SGA C5 O5 single SGA C5 H5 single SGA C6 O6 single SGA C6 H61 single SGA C6 H62 single SGA O1 HO1 single SGA O2 HO2 single SGA O3 S single SGA O4 HO4 single SGA O6 HO6 single SGA S O1S double SGA S O2S double SGA S O3S single SGA O3S HOS3 single # data_comp_SGC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SGC C1 C . 0.000 SGC O1 O . 0.000 SGC C2 C . 0.000 SGC O2 O . 0.000 SGC C3 C . 0.000 SGC O3 O . 0.000 SGC C4 C . 0.000 SGC C5 C . 0.000 SGC O5 O . 0.000 SGC C6 C . 0.000 SGC O6 O . 0.000 SGC S4 S . 0.000 SGC H1 H . 0.000 SGC H1O H . 0.000 SGC H2 H . 0.000 SGC H2O H . 0.000 SGC H3 H . 0.000 SGC H3O H . 0.000 SGC H4 H . 0.000 SGC H5 H . 0.000 SGC H62 H . 0.000 SGC H61 H . 0.000 SGC H6 H . 0.000 SGC H4S H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SGC C1 C2 single SGC C1 O1 single SGC C1 O5 single SGC C1 H1 single SGC O1 H1O single SGC C2 O2 single SGC C2 C3 single SGC C2 H2 single SGC O2 H2O single SGC C3 O3 single SGC C3 C4 single SGC C3 H3 single SGC O3 H3O single SGC C4 C5 single SGC C4 S4 single SGC C4 H4 single SGC C5 O5 single SGC C5 C6 single SGC C5 H5 single SGC C6 O6 single SGC C6 H62 single SGC C6 H61 single SGC O6 H6 single SGC S4 H4S single # data_comp_SGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SGL C1 C . 0.000 SGL S1 S . 0.000 SGL C2 C . 0.000 SGL O2 O . 0.000 SGL C3 C . 0.000 SGL O3 O . 0.000 SGL O4 O . 0.000 SGL HO4 H . 0.000 SGL H11 H . 0.000 SGL H12 H . 0.000 SGL H2 H . 0.000 SGL HO2 H . 0.000 SGL H31 H . 0.000 SGL H32 H . 0.000 SGL HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SGL C1 S1 single SGL C1 C2 single SGL C1 H11 single SGL C1 H12 single SGL S1 O4 single SGL C2 O2 single SGL C2 C3 single SGL C2 H2 single SGL O2 HO2 single SGL C3 O3 single SGL C3 H31 single SGL C3 H32 single SGL O3 HO3 single SGL O4 HO4 single # data_comp_SGM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SGM C1 C . 0.000 SGM C2 C . 0.000 SGM O2 O . 0.000 SGM C3 C . 0.000 SGM O3 O . 0.000 SGM S1 S . 0.000 SGM HS1 H . 0.000 SGM H11 H . 0.000 SGM H12 H . 0.000 SGM H2 H . 0.000 SGM HO2 H . 0.000 SGM H31 H . 0.000 SGM H32 H . 0.000 SGM HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SGM C1 C2 single SGM C1 S1 single SGM C1 H11 single SGM C1 H12 single SGM C2 O2 single SGM C2 C3 single SGM C2 H2 single SGM O2 HO2 single SGM C3 O3 single SGM C3 H31 single SGM C3 H32 single SGM O3 HO3 single SGM S1 HS1 single # data_comp_SGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SGP P P . 0.000 SGP S1P S . 0.000 SGP O1P O . 0.000 SGP O5* O . 0.000 SGP C5* C . 0.000 SGP C4* C . 0.000 SGP O4* O . 0.000 SGP C3* C . 0.000 SGP O3* O . 0.000 SGP C2* C . 0.000 SGP O2* O . 0.000 SGP C1* C . 0.000 SGP N9 N . 0.000 SGP C8 C . 0.000 SGP N7 N . 0.000 SGP C5 C . 0.000 SGP C6 C . 0.000 SGP O6 O . 0.000 SGP N1 N . 0.000 SGP C2 C . 0.000 SGP N2 N . 0.000 SGP N3 N . 0.000 SGP C4 C . 0.000 SGP HOP1 H . 0.000 SGP H5*1 H . 0.000 SGP H5*2 H . 0.000 SGP HO5* H . 0.000 SGP H4* H . 0.000 SGP H3* H . 0.000 SGP H2* H . 0.000 SGP H1* H . 0.000 SGP H8 H . 0.000 SGP HN1 H . 0.000 SGP HN21 H . 0.000 SGP HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SGP P S1P double SGP P O1P single SGP P O2* single SGP P O3* single SGP O1P HOP1 single SGP O5* C5* single SGP O5* HO5* single SGP C5* C4* single SGP C5* H5*1 single SGP C5* H5*2 single SGP C4* O4* single SGP C4* C3* single SGP C4* H4* single SGP O4* C1* single SGP C3* O3* single SGP C3* C2* single SGP C3* H3* single SGP C2* O2* single SGP C2* C1* single SGP C2* H2* single SGP C1* N9 single SGP C1* H1* single SGP N9 C8 single SGP N9 C4 single SGP C8 N7 double SGP C8 H8 single SGP N7 C5 single SGP C5 C6 single SGP C5 C4 double SGP C6 O6 double SGP C6 N1 single SGP N1 C2 single SGP N1 HN1 single SGP C2 N2 single SGP C2 N3 double SGP N2 HN21 single SGP N2 HN22 single SGP N3 C4 single # data_comp_SHA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SHA C1 C . 0.000 SHA C2 C . 0.000 SHA C3 C . 0.000 SHA C4 C . 0.000 SHA C5 C . 0.000 SHA C6 C . 0.000 SHA O6 O . 0.000 SHA C7 C . 0.000 SHA O7 O . 0.000 SHA N8 N . 0.000 SHA O9 O . 0.000 SHA H2 H . 0.000 SHA H3 H . 0.000 SHA H4 H . 0.000 SHA H5 H . 0.000 SHA HO6 H . 0.000 SHA HN8 H . 0.000 SHA HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SHA C1 C2 double SHA C1 C6 single SHA C1 C7 single SHA C2 C3 single SHA C2 H2 single SHA C3 C4 double SHA C3 H3 single SHA C4 C5 single SHA C4 H4 single SHA C5 C6 double SHA C5 H5 single SHA C6 O6 single SHA O6 HO6 single SHA C7 O7 double SHA C7 N8 single SHA N8 O9 single SHA N8 HN8 single SHA O9 HO9 single # data_comp_SHC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SHC N N . 0.000 SHC CA C . 0.000 SHC CB C . 0.000 SHC SG S . 0.000 SHC C1 C . 0.000 SHC C2 C . 0.000 SHC C3 C . 0.000 SHC C4 C . 0.000 SHC C5 C . 0.000 SHC C6 C . 0.000 SHC C C . 0.000 SHC OXT O . 0.000 SHC O1 O . 0.000 SHC HN1 H . 0.000 SHC HN2 H . 0.000 SHC HA H . 0.000 SHC HB1 H . 0.000 SHC HB2 H . 0.000 SHC H11 H . 0.000 SHC H12 H . 0.000 SHC H21 H . 0.000 SHC H22 H . 0.000 SHC H31 H . 0.000 SHC H32 H . 0.000 SHC H41 H . 0.000 SHC H42 H . 0.000 SHC H51 H . 0.000 SHC H52 H . 0.000 SHC H61 H . 0.000 SHC H62 H . 0.000 SHC H63 H . 0.000 SHC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SHC N CA single SHC N HN1 single SHC N HN2 single SHC CA CB single SHC CA C single SHC CA HA single SHC CB SG single SHC CB HB1 single SHC CB HB2 single SHC SG C1 single SHC C1 C2 single SHC C1 H11 single SHC C1 H12 single SHC C2 C3 single SHC C2 H21 single SHC C2 H22 single SHC C3 C4 single SHC C3 H31 single SHC C3 H32 single SHC C4 C5 single SHC C4 H41 single SHC C4 H42 single SHC C5 C6 single SHC C5 H51 single SHC C5 H52 single SHC C6 H61 single SHC C6 H62 single SHC C6 H63 single SHC C O1 double SHC C OXT single SHC OXT HXT single # data_comp_SHH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SHH O1 O . 0.000 SHH O2 O . 0.000 SHH N1 N . 0.000 SHH C1 C . 0.000 SHH C2 C . 0.000 SHH C3 C . 0.000 SHH C4 C . 0.000 SHH C5 C . 0.000 SHH C6 C . 0.000 SHH C7 C . 0.000 SHH C8 C . 0.000 SHH O3 O . 0.000 SHH N2 N . 0.000 SHH C9 C . 0.000 SHH C10 C . 0.000 SHH C11 C . 0.000 SHH C12 C . 0.000 SHH C13 C . 0.000 SHH C14 C . 0.000 SHH H141 H . 0.000 SHH H131 H . 0.000 SHH H121 H . 0.000 SHH H111 H . 0.000 SHH H101 H . 0.000 SHH HN2 H . 0.000 SHH H71 H . 0.000 SHH H72 H . 0.000 SHH H61 H . 0.000 SHH H62 H . 0.000 SHH H51 H . 0.000 SHH H52 H . 0.000 SHH H41 H . 0.000 SHH H42 H . 0.000 SHH H31 H . 0.000 SHH H32 H . 0.000 SHH H21 H . 0.000 SHH H22 H . 0.000 SHH HN1 H . 0.000 SHH HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SHH O1 N1 single SHH O1 HO1 single SHH O2 C1 double SHH N1 C1 single SHH N1 HN1 single SHH C1 C2 single SHH C2 C3 single SHH C2 H21 single SHH C2 H22 single SHH C3 C4 single SHH C3 H31 single SHH C3 H32 single SHH C4 C5 single SHH C4 H41 single SHH C4 H42 single SHH C5 C6 single SHH C5 H51 single SHH C5 H52 single SHH C6 C7 single SHH C6 H61 single SHH C6 H62 single SHH C7 C8 single SHH C7 H71 single SHH C7 H72 single SHH C8 O3 double SHH C8 N2 single SHH N2 C9 single SHH N2 HN2 single SHH C9 C10 double SHH C9 C14 single SHH C10 C11 single SHH C10 H101 single SHH C11 C12 double SHH C11 H111 single SHH C12 C13 single SHH C12 H121 single SHH C13 C14 double SHH C13 H131 single SHH C14 H141 single # data_comp_SHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SHP N N . 0.000 SHP CA C . 0.000 SHP C C . 0.000 SHP O O . 0.000 SHP OXT O . 0.000 SHP C1* C . 0.000 SHP C2* C . 0.000 SHP C3* C . 0.000 SHP C4* C . 0.000 SHP O4* O . 0.000 SHP C5* C . 0.000 SHP C6* C . 0.000 SHP C1 C . 0.000 SHP C2 C . 0.000 SHP C3 C . 0.000 SHP C4 C . 0.000 SHP C5 C . 0.000 SHP C6 C . 0.000 SHP O1 O . 0.000 SHP O3 O . 0.000 SHP O4 O . 0.000 SHP O5 O . 0.000 SHP O6 O . 0.000 SHP 'C1'' C . 0.000 SHP 'C2'' C . 0.000 SHP 'C3'' C . 0.000 SHP 'C4'' C . 0.000 SHP 'C5'' C . 0.000 SHP 'C6'' C . 0.000 SHP 'O2'' O . 0.000 SHP 'O3'' O . 0.000 SHP 'O4'' O . 0.000 SHP 'O5'' O . 0.000 SHP 'O6'' O . 0.000 SHP HN1 H . 0.000 SHP HN2 H . 0.000 SHP HA H . 0.000 SHP HXT H . 0.000 SHP H2* H . 0.000 SHP H3* H . 0.000 SHP H5* H . 0.000 SHP H6* H . 0.000 SHP H1 H . 0.000 SHP H2 H . 0.000 SHP H3 H . 0.000 SHP H4 H . 0.000 SHP H5 H . 0.000 SHP H61 H . 0.000 SHP H62 H . 0.000 SHP HO3 H . 0.000 SHP HO4 H . 0.000 SHP HO6 H . 0.000 SHP 'H1'' H . 0.000 SHP 'H2'' H . 0.000 SHP 'H3'' H . 0.000 SHP 'H4'' H . 0.000 SHP 'H5'' H . 0.000 SHP 'H6'1' H . 0.000 SHP 'H6'2' H . 0.000 SHP 'HO2'' H . 0.000 SHP 'HO3'' H . 0.000 SHP 'HO4'' H . 0.000 SHP 'HO6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SHP N CA single SHP N HN1 single SHP N HN2 single SHP CA C single SHP CA C1* single SHP CA HA single SHP C O double SHP C OXT single SHP OXT HXT single SHP C1* C2* double SHP C1* C6* single SHP C2* C3* single SHP C2* H2* single SHP C3* C4* double SHP C3* H3* single SHP C4* C5* single SHP C4* O4* single SHP O4* C1 single SHP C5* C6* double SHP C5* H5* single SHP C6* H6* single SHP C1 C2 single SHP C1 O5 single SHP C1 H1 single SHP C2 C3 single SHP C2 O1 single SHP C2 H2 single SHP C3 C4 single SHP C3 O3 single SHP C3 H3 single SHP C4 C5 single SHP C4 O4 single SHP C4 H4 single SHP C5 C6 single SHP C5 O5 single SHP C5 H5 single SHP C6 O6 single SHP C6 H61 single SHP C6 H62 single SHP O1 'C1'' single SHP O3 HO3 single SHP O4 HO4 single SHP O6 HO6 single SHP 'C1'' 'C2'' single SHP 'C1'' 'O5'' single SHP 'C1'' 'H1'' single SHP 'C2'' 'C3'' single SHP 'C2'' 'O2'' single SHP 'C2'' 'H2'' single SHP 'C3'' 'C4'' single SHP 'C3'' 'O3'' single SHP 'C3'' 'H3'' single SHP 'C4'' 'C5'' single SHP 'C4'' 'O4'' single SHP 'C4'' 'H4'' single SHP 'C5'' 'C6'' single SHP 'C5'' 'O5'' single SHP 'C5'' 'H5'' single SHP 'C6'' 'O6'' single SHP 'C6'' 'H6'1' single SHP 'C6'' 'H6'2' single SHP 'O2'' 'HO2'' single SHP 'O3'' 'HO3'' single SHP 'O4'' 'HO4'' single SHP 'O6'' 'HO6'' single # data_comp_SIF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SIF C1 C . 0.000 SIF O1 O . 0.000 SIF O2 O . 0.000 SIF C2 C . 0.000 SIF C3 C . 0.000 SIF SI SI . 0.000 SIF C4 C . 0.000 SIF O3 O . 0.000 SIF O4 O . 0.000 SIF C5 C . 0.000 SIF C6 C . 0.000 SIF C7 C . 0.000 SIF HO2 H . 0.000 SIF HO4 H . 0.000 SIF H21 H . 0.000 SIF H22 H . 0.000 SIF H3 H . 0.000 SIF H51 H . 0.000 SIF H52 H . 0.000 SIF H53 H . 0.000 SIF H61 H . 0.000 SIF H62 H . 0.000 SIF H63 H . 0.000 SIF H71 H . 0.000 SIF H72 H . 0.000 SIF H73 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SIF C1 C2 single SIF C1 O1 double SIF C1 O2 single SIF O2 HO2 single SIF C2 C3 single SIF C2 H21 single SIF C2 H22 single SIF C3 C4 single SIF C3 SI single SIF C3 H3 single SIF SI C5 single SIF SI C6 single SIF SI C7 single SIF C4 O3 double SIF C4 O4 single SIF O4 HO4 single SIF C5 H51 single SIF C5 H52 single SIF C5 H53 single SIF C6 H61 single SIF C6 H62 single SIF C6 H63 single SIF C7 H71 single SIF C7 H72 single SIF C7 H73 single # data_comp_SIG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SIG C1 C . 0.000 SIG C2 C . 0.000 SIG C3 C . 0.000 SIG C4 C . 0.000 SIG C5 C . 0.000 SIG C6 C . 0.000 SIG O7 O . 0.000 SIG C8 C . 0.000 SIG C9 C . 0.000 SIG C10 C . 0.000 SIG O12 O . 0.000 SIG O13 O . 0.000 SIG O14 O . 0.000 SIG O15 O . 0.000 SIG C16 C . 0.000 SIG C20 C . 0.000 SIG C21 C . 0.000 SIG C22 C . 0.000 SIG C23 C . 0.000 SIG C24 C . 0.000 SIG C25 C . 0.000 SIG C26 C . 0.000 SIG C27 C . 0.000 SIG C28 C . 0.000 SIG C29 C . 0.000 SIG C30 C . 0.000 SIG C31 C . 0.000 SIG C32 C . 0.000 SIG C33 C . 0.000 SIG C34 C . 0.000 SIG C35 C . 0.000 SIG C36 C . 0.000 SIG C37 C . 0.000 SIG C38 C . 0.000 SIG C39 C . 0.000 SIG H6 H . 0.000 SIG HO2 H . 0.000 SIG H161 H . 0.000 SIG H162 H . 0.000 SIG H163 H . 0.000 SIG H201 H . 0.000 SIG H202 H . 0.000 SIG H211 H . 0.000 SIG H212 H . 0.000 SIG H22 H . 0.000 SIG H23 H . 0.000 SIG H24 H . 0.000 SIG H25 H . 0.000 SIG H261 H . 0.000 SIG H262 H . 0.000 SIG H263 H . 0.000 SIG H271 H . 0.000 SIG H272 H . 0.000 SIG H273 H . 0.000 SIG H281 H . 0.000 SIG H282 H . 0.000 SIG H283 H . 0.000 SIG H29 H . 0.000 SIG H30 H . 0.000 SIG H31 H . 0.000 SIG H32 H . 0.000 SIG H331 H . 0.000 SIG H332 H . 0.000 SIG H333 H . 0.000 SIG H341 H . 0.000 SIG H342 H . 0.000 SIG H343 H . 0.000 SIG H351 H . 0.000 SIG H352 H . 0.000 SIG H353 H . 0.000 SIG H37 H . 0.000 SIG H381 H . 0.000 SIG H382 H . 0.000 SIG H383 H . 0.000 SIG H391 H . 0.000 SIG H392 H . 0.000 SIG H393 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SIG C1 C2 double SIG C1 C6 single SIG C1 O13 single SIG C2 C3 single SIG C2 O12 single SIG C3 C4 double SIG C3 O7 single SIG C4 C5 single SIG C4 C10 single SIG C5 C6 double SIG C5 O14 single SIG C6 H6 single SIG O7 C8 single SIG C8 C9 double SIG C8 C20 single SIG C9 C10 single SIG C9 C33 single SIG C10 O15 double SIG O12 HO2 single SIG O13 C26 single SIG O14 C16 single SIG C16 H161 single SIG C16 H162 single SIG C16 H163 single SIG C20 C21 single SIG C20 H201 single SIG C20 H202 single SIG C21 C22 single SIG C21 H211 single SIG C21 H212 single SIG C22 C23 single SIG C22 C27 single SIG C22 H22 single SIG C23 C24 single SIG C23 C28 single SIG C23 H23 single SIG C24 C25 single SIG C24 C35 single SIG C24 H24 single SIG C25 C29 single SIG C25 C34 single SIG C25 H25 single SIG C26 H261 single SIG C26 H262 single SIG C26 H263 single SIG C27 H271 single SIG C27 H272 single SIG C27 H273 single SIG C28 H281 single SIG C28 H282 single SIG C28 H283 single SIG C29 C30 double SIG C29 H29 single SIG C30 C31 single SIG C30 H30 single SIG C31 C32 double SIG C31 H31 single SIG C32 C36 single SIG C32 H32 single SIG C33 H331 single SIG C33 H332 single SIG C33 H333 single SIG C34 H341 single SIG C34 H342 single SIG C34 H343 single SIG C35 H351 single SIG C35 H352 single SIG C35 H353 single SIG C36 C37 double SIG C36 C39 single SIG C37 C38 single SIG C37 H37 single SIG C38 H381 single SIG C38 H382 single SIG C38 H383 single SIG C39 H391 single SIG C39 H392 single SIG C39 H393 single # data_comp_SIH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SIH C1 C . 0.000 SIH C2 C . 0.000 SIH C3 C . 0.000 SIH O3 O . 0.000 SIH C4 C . 0.000 SIH C5 C . 0.000 SIH C6 C . 0.000 SIH C7 C . 0.000 SIH C8 C . 0.000 SIH C9 C . 0.000 SIH C10 C . 0.000 SIH C11 C . 0.000 SIH O11 O . 0.000 SIH C12 C . 0.000 SIH C13 C . 0.000 SIH C14 C . 0.000 SIH C15 C . 0.000 SIH C16 C . 0.000 SIH C17 C . 0.000 SIH C18 C . 0.000 SIH C19 C . 0.000 SIH C20 C . 0.000 SIH O20 O . 0.000 SIH C21 C . 0.000 SIH CH1 C . 0.000 SIH OH1 O . 0.000 SIH CH2 C . 0.000 SIH CH3 C . 0.000 SIH CH4 C . 0.000 SIH OH4 O . 0.000 SIH OH5 O . 0.000 SIH H11 H . 0.000 SIH H12 H . 0.000 SIH H21 H . 0.000 SIH H22 H . 0.000 SIH H41 H . 0.000 SIH H61 H . 0.000 SIH H62 H . 0.000 SIH H71 H . 0.000 SIH H72 H . 0.000 SIH H8 H . 0.000 SIH H9 H . 0.000 SIH H_11 H . 0.000 SIH H121 H . 0.000 SIH H122 H . 0.000 SIH H14 H . 0.000 SIH H151 H . 0.000 SIH H152 H . 0.000 SIH H161 H . 0.000 SIH H162 H . 0.000 SIH H17 H . 0.000 SIH H181 H . 0.000 SIH H182 H . 0.000 SIH H183 H . 0.000 SIH H191 H . 0.000 SIH H192 H . 0.000 SIH H193 H . 0.000 SIH H211 H . 0.000 SIH H212 H . 0.000 SIH H213 H . 0.000 SIH HH21 H . 0.000 SIH HH22 H . 0.000 SIH HH31 H . 0.000 SIH HH32 H . 0.000 SIH HOH5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SIH C1 C2 single SIH C1 C10 single SIH C1 H11 single SIH C1 H12 single SIH C2 C3 single SIH C2 H21 single SIH C2 H22 single SIH C3 C4 single SIH C3 O3 double SIH C4 C5 double SIH C4 H41 single SIH C5 C6 single SIH C5 C10 single SIH C6 C7 single SIH C6 H61 single SIH C6 H62 single SIH C7 C8 single SIH C7 H71 single SIH C7 H72 single SIH C8 C9 single SIH C8 C14 single SIH C8 H8 single SIH C9 C10 single SIH C9 C11 single SIH C9 H9 single SIH C10 C19 single SIH C11 C12 single SIH C11 O11 single SIH C11 H_11 single SIH O11 CH1 single SIH C12 C13 single SIH C12 H121 single SIH C12 H122 single SIH C13 C14 single SIH C13 C17 single SIH C13 C18 single SIH C14 C15 single SIH C14 H14 single SIH C15 C16 single SIH C15 H151 single SIH C15 H152 single SIH C16 C17 single SIH C16 H161 single SIH C16 H162 single SIH C17 C20 single SIH C17 H17 single SIH C18 H181 single SIH C18 H182 single SIH C18 H183 single SIH C19 H191 single SIH C19 H192 single SIH C19 H193 single SIH C20 C21 single SIH C20 O20 double SIH C21 H211 single SIH C21 H212 single SIH C21 H213 single SIH CH1 OH1 double SIH CH1 CH2 single SIH CH2 CH3 single SIH CH2 HH21 single SIH CH2 HH22 single SIH CH3 CH4 single SIH CH3 HH31 single SIH CH3 HH32 single SIH CH4 OH4 double SIH CH4 OH5 single SIH OH5 HOH5 single # data_comp_SKD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SKD C1 C . 0.000 SKD C2 C . 0.000 SKD C3 C . 0.000 SKD C4 C . 0.000 SKD C5 C . 0.000 SKD C6 C . 0.000 SKD C7 C . 0.000 SKD C8 C . 0.000 SKD C9 C . 0.000 SKD C10 C . 0.000 SKD C11 C . 0.000 SKD N5 N . 0.000 SKD O1A O . 0.000 SKD O1B O . 0.000 SKD O4 O . 0.000 SKD O6 O . 0.000 SKD O7 O . 0.000 SKD O8 O . 0.000 SKD O9 O . 0.000 SKD O10 O . 0.000 SKD HOB1 H . 0.000 SKD H31 H . 0.000 SKD H32 H . 0.000 SKD H4 H . 0.000 SKD HO4 H . 0.000 SKD H5 H . 0.000 SKD H6 H . 0.000 SKD H7 H . 0.000 SKD H8 H . 0.000 SKD HO8 H . 0.000 SKD H91 H . 0.000 SKD H92 H . 0.000 SKD HO9 H . 0.000 SKD HN5 H . 0.000 SKD H111 H . 0.000 SKD H112 H . 0.000 SKD H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SKD C1 C2 single SKD C1 O1A double SKD C1 O1B single SKD C2 C3 single SKD C2 O6 single SKD C2 O7 single SKD C3 C4 single SKD C3 H31 single SKD C3 H32 single SKD C4 O4 single SKD C4 C5 single SKD C4 H4 single SKD C5 N5 single SKD C5 C6 single SKD C5 H5 single SKD C6 C7 single SKD C6 O6 single SKD C6 H6 single SKD C7 C8 single SKD C7 O7 single SKD C7 H7 single SKD C8 C9 single SKD C8 O8 single SKD C8 H8 single SKD C9 O9 single SKD C9 H91 single SKD C9 H92 single SKD C10 N5 single SKD C10 C11 single SKD C10 O10 double SKD C11 H111 single SKD C11 H112 single SKD C11 H113 single SKD N5 HN5 single SKD O1B HOB1 single SKD O4 HO4 single SKD O8 HO8 single SKD O9 HO9 single # data_comp_SLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SLE C1 C . 0.000 SLE O1 O . 0.000 SLE O2 O . 0.000 SLE C2 C . 0.000 SLE CH C . 0.000 SLE S S . 0.000 SLE C3 C . 0.000 SLE C4 C . 0.000 SLE CM C . 0.000 SLE C5 C . 0.000 SLE HO2 H . 0.000 SLE H2 H . 0.000 SLE HH1 H . 0.000 SLE HH2 H . 0.000 SLE HS H . 0.000 SLE H31 H . 0.000 SLE H32 H . 0.000 SLE H4 H . 0.000 SLE HM1 H . 0.000 SLE HM2 H . 0.000 SLE HM3 H . 0.000 SLE H51 H . 0.000 SLE H52 H . 0.000 SLE H53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SLE C1 C2 single SLE C1 O1 double SLE C1 O2 single SLE O2 HO2 single SLE C2 CH single SLE C2 C3 single SLE C2 H2 single SLE CH S single SLE CH HH1 single SLE CH HH2 single SLE S HS single SLE C3 C4 single SLE C3 H31 single SLE C3 H32 single SLE C4 C5 single SLE C4 CM single SLE C4 H4 single SLE CM HM1 single SLE CM HM2 single SLE CM HM3 single SLE C5 H51 single SLE C5 H52 single SLE C5 H53 single # data_comp_SLZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SLZ N N . 0.000 SLZ CA C . 0.000 SLZ CB C . 0.000 SLZ SG S . 0.000 SLZ CD C . 0.000 SLZ CE C . 0.000 SLZ NZ N . 0.000 SLZ C C . 0.000 SLZ O O . 0.000 SLZ OXT O . 0.000 SLZ HN1 H . 0.000 SLZ HN2 H . 0.000 SLZ HA H . 0.000 SLZ HB1 H . 0.000 SLZ HB2 H . 0.000 SLZ HD1 H . 0.000 SLZ HD2 H . 0.000 SLZ HE1 H . 0.000 SLZ HE2 H . 0.000 SLZ HZ1 H . 0.000 SLZ HZ2 H . 0.000 SLZ HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SLZ N CA single SLZ N HN1 single SLZ N HN2 single SLZ CA CB single SLZ CA C single SLZ CA HA single SLZ CB SG single SLZ CB HB1 single SLZ CB HB2 single SLZ SG CD single SLZ CD CE single SLZ CD HD1 single SLZ CD HD2 single SLZ CE NZ single SLZ CE HE1 single SLZ CE HE2 single SLZ NZ HZ1 single SLZ NZ HZ2 single SLZ C O double SLZ C OXT single SLZ OXT HXT single # data_comp_SMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SMA C2 C . 0.000 SMA C3 C . 0.000 SMA C3M C . 0.000 SMA C4 C . 0.000 SMA C4A C . 0.000 SMA C5 C . 0.000 SMA C5M C . 0.000 SMA C6 C . 0.000 SMA C7 C . 0.000 SMA C7M C . 0.000 SMA C8 C . 0.000 SMA C8A C . 0.000 SMA C9 C . 0.000 SMA C10 C . 0.000 SMA C11 C . 0.000 SMA C12 C . 0.000 SMA C13 C . 0.000 SMA C14 C . 0.000 SMA C15 C . 0.000 SMA C16 C . 0.000 SMA C17 C . 0.000 SMA C18 C . 0.000 SMA C19 C . 0.000 SMA C20 C . 0.000 SMA C21 C . 0.000 SMA C22 C . 0.000 SMA C23 C . 0.000 SMA C24 C . 0.000 SMA C25 C . 0.000 SMA C26 C . 0.000 SMA O1 O . 0.000 SMA O4 O . 0.000 SMA O5 O . 0.000 SMA O7 O . 0.000 SMA O8 O . 0.000 SMA O12 O . 0.000 SMA O14 O . 0.000 SMA H6 H . 0.000 SMA H3M1 H . 0.000 SMA H3M2 H . 0.000 SMA H3M3 H . 0.000 SMA H5M1 H . 0.000 SMA H5M2 H . 0.000 SMA H5M3 H . 0.000 SMA H7M1 H . 0.000 SMA H7M2 H . 0.000 SMA H7M3 H . 0.000 SMA H91 H . 0.000 SMA H92 H . 0.000 SMA H101 H . 0.000 SMA H102 H . 0.000 SMA H11 H . 0.000 SMA H12 H . 0.000 SMA H13 H . 0.000 SMA H14 H . 0.000 SMA H15 H . 0.000 SMA H16 H . 0.000 SMA H17 H . 0.000 SMA H18 H . 0.000 SMA H20 H . 0.000 SMA H211 H . 0.000 SMA H212 H . 0.000 SMA H213 H . 0.000 SMA H221 H . 0.000 SMA H222 H . 0.000 SMA H223 H . 0.000 SMA H231 H . 0.000 SMA H232 H . 0.000 SMA H233 H . 0.000 SMA H241 H . 0.000 SMA H242 H . 0.000 SMA H243 H . 0.000 SMA H251 H . 0.000 SMA H252 H . 0.000 SMA H253 H . 0.000 SMA H261 H . 0.000 SMA H262 H . 0.000 SMA H263 H . 0.000 SMA HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SMA C2 C9 single SMA C2 C3 double SMA C2 O1 single SMA C3 C3M single SMA C3 C4 single SMA C3M H3M1 single SMA C3M H3M2 single SMA C3M H3M3 single SMA C4 O4 double SMA C4 C4A single SMA C4A C8A double SMA C4A C5 single SMA C5 C6 double SMA C5 O5 single SMA C5M O5 single SMA C5M H5M1 single SMA C5M H5M2 single SMA C5M H5M3 single SMA C6 C7 single SMA C6 H6 single SMA C7 C8 double SMA C7 O7 single SMA C7M O7 single SMA C7M H7M1 single SMA C7M H7M2 single SMA C7M H7M3 single SMA C8 C8A single SMA C8 O8 single SMA C8A O1 single SMA C9 C10 single SMA C9 H91 single SMA C9 H92 single SMA C10 C11 single SMA C10 H101 single SMA C10 H102 single SMA C11 C12 single SMA C11 C22 single SMA C11 H11 single SMA C12 C13 single SMA C12 O12 single SMA C12 H12 single SMA C13 C14 single SMA C13 C24 single SMA C13 H13 single SMA C14 C15 single SMA C14 O14 single SMA C14 H14 single SMA C15 C16 double SMA C15 H15 single SMA C16 C17 single SMA C16 H16 single SMA C17 C18 double SMA C17 H17 single SMA C18 C19 single SMA C18 H18 single SMA C19 C20 double SMA C19 C26 single SMA C20 C21 single SMA C20 H20 single SMA C21 H211 single SMA C21 H212 single SMA C21 H213 single SMA C22 H221 single SMA C22 H222 single SMA C22 H223 single SMA C23 O12 single SMA C23 H231 single SMA C23 H232 single SMA C23 H233 single SMA C24 H241 single SMA C24 H242 single SMA C24 H243 single SMA C25 O14 single SMA C25 H251 single SMA C25 H252 single SMA C25 H253 single SMA C26 H261 single SMA C26 H262 single SMA C26 H263 single SMA O8 HO8 single # data_comp_SMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SMC N N . 0.000 SMC CA C . 0.000 SMC CB C . 0.000 SMC SG S . 0.000 SMC CS C . 0.000 SMC C C . 0.000 SMC O O . 0.000 SMC OXT O . 0.000 SMC HN1 H . 0.000 SMC HN2 H . 0.000 SMC HA H . 0.000 SMC HB1 H . 0.000 SMC HB2 H . 0.000 SMC HCS1 H . 0.000 SMC HCS2 H . 0.000 SMC HCS3 H . 0.000 SMC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SMC N CA single SMC N HN1 single SMC N HN2 single SMC CA CB single SMC CA C single SMC CA HA single SMC CB SG single SMC CB HB1 single SMC CB HB2 single SMC SG CS single SMC CS HCS1 single SMC CS HCS2 single SMC CS HCS3 single SMC C O double SMC C OXT single SMC OXT HXT single # data_comp_SME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SME N N . 0.000 SME CA C . 0.000 SME CB C . 0.000 SME CG C . 0.000 SME S S . 0.000 SME OE O . 0.000 SME CE C . 0.000 SME C C . 0.000 SME O O . 0.000 SME OXT O . 0.000 SME HN1 H . 0.000 SME HN2 H . 0.000 SME HA H . 0.000 SME HB1 H . 0.000 SME HB2 H . 0.000 SME HG1 H . 0.000 SME HG2 H . 0.000 SME HE1 H . 0.000 SME HE2 H . 0.000 SME HE3 H . 0.000 SME HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SME N CA single SME N HN1 single SME N HN2 single SME CA CB single SME CA C single SME CA HA single SME CB CG single SME CB HB1 single SME CB HB2 single SME CG S single SME CG HG1 single SME CG HG2 single SME S OE double SME S CE single SME CE HE1 single SME CE HE2 single SME CE HE3 single SME C O double SME C OXT single SME OXT HXT single # data_comp_SMN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SMN C1 C . 0.000 SMN C2 C . 0.000 SMN C3 C . 0.000 SMN C4 C . 0.000 SMN C5 C . 0.000 SMN C6 C . 0.000 SMN C7 C . 0.000 SMN C10 C . 0.000 SMN O8 O . 0.000 SMN O11 O . 0.000 SMN O12 O . 0.000 SMN H2 H . 0.000 SMN H3 H . 0.000 SMN H4 H . 0.000 SMN H5 H . 0.000 SMN H6 H . 0.000 SMN H7 H . 0.000 SMN HO8 H . 0.000 SMN HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SMN C1 C2 double SMN C1 C6 single SMN C1 C7 single SMN C2 C3 single SMN C2 H2 single SMN C3 C4 double SMN C3 H3 single SMN C4 C5 single SMN C4 H4 single SMN C5 C6 double SMN C5 H5 single SMN C6 H6 single SMN C7 C10 single SMN C7 O8 single SMN C7 H7 single SMN C10 O11 double SMN C10 O12 single SMN O8 HO8 single SMN O12 HO2 single # data_comp_SN6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SN6 C1 C . 0.000 SN6 C2 C . 0.000 SN6 C3 C . 0.000 SN6 C4 C . 0.000 SN6 C5 C . 0.000 SN6 C6 C . 0.000 SN6 N7 N . 1.000 SN6 C8 C . 0.000 SN6 C9 C . 0.000 SN6 C10 C . 0.000 SN6 N11 N . 0.000 SN6 C12 C . 0.000 SN6 C13 C . 0.000 SN6 C14 C . 0.000 SN6 C15 C . 0.000 SN6 C16 C . 0.000 SN6 C17 C . 0.000 SN6 C18 C . 0.000 SN6 O19 O . 0.000 SN6 N20 N . 0.000 SN6 C21 C . 0.000 SN6 C22 C . 0.000 SN6 C23 C . 0.000 SN6 C24 C . 0.000 SN6 C25 C . 0.000 SN6 C26 C . 0.000 SN6 N27 N . 0.000 SN6 C28 C . 0.000 SN6 C29 C . 0.000 SN6 C30 C . 0.000 SN6 N31 N . 1.000 SN6 C32 C . 0.000 SN6 C33 C . 0.000 SN6 C34 C . 0.000 SN6 C35 C . 0.000 SN6 H1 H . 0.000 SN6 H2 H . 0.000 SN6 H5 H . 0.000 SN6 H6 H . 0.000 SN6 H8 H . 0.000 SN6 H9 H . 0.000 SN6 HN1 H . 0.000 SN6 H13 H . 0.000 SN6 H14 H . 0.000 SN6 H16 H . 0.000 SN6 H17 H . 0.000 SN6 HN2 H . 0.000 SN6 H22 H . 0.000 SN6 H23 H . 0.000 SN6 H25 H . 0.000 SN6 H26 H . 0.000 SN6 HN7 H . 0.000 SN6 H29 H . 0.000 SN6 H30 H . 0.000 SN6 H32 H . 0.000 SN6 H33 H . 0.000 SN6 H341 H . 0.000 SN6 H342 H . 0.000 SN6 H343 H . 0.000 SN6 H351 H . 0.000 SN6 H352 H . 0.000 SN6 H353 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SN6 C1 C2 double SN6 C1 C6 single SN6 C1 H1 single SN6 C2 C3 single SN6 C2 H2 single SN6 C3 C4 double SN6 C3 N7 single SN6 C4 C5 single SN6 C4 C10 single SN6 C5 C6 double SN6 C5 H5 single SN6 C6 H6 single SN6 N7 C8 double SN6 N7 C35 single SN6 C8 C9 single SN6 C8 H8 single SN6 C9 C10 double SN6 C9 H9 single SN6 C10 N11 single SN6 N11 C12 single SN6 N11 HN1 single SN6 C12 C13 double SN6 C12 C17 single SN6 C13 C14 single SN6 C13 H13 single SN6 C14 C15 double SN6 C14 H14 single SN6 C15 C16 single SN6 C15 C18 single SN6 C16 C17 double SN6 C16 H16 single SN6 C17 H17 single SN6 C18 O19 double SN6 C18 N20 single SN6 N20 C21 single SN6 N20 HN2 single SN6 C21 C22 double SN6 C21 C26 single SN6 C22 C23 single SN6 C22 H22 single SN6 C23 C24 double SN6 C23 H23 single SN6 C24 C25 single SN6 C24 N27 single SN6 C25 C26 double SN6 C25 H25 single SN6 C26 H26 single SN6 N27 C28 single SN6 N27 HN7 single SN6 C28 C29 double SN6 C28 C33 single SN6 C29 C30 single SN6 C29 H29 single SN6 C30 N31 double SN6 C30 H30 single SN6 N31 C32 single SN6 N31 C34 single SN6 C32 C33 double SN6 C32 H32 single SN6 C33 H33 single SN6 C34 H341 single SN6 C34 H342 single SN6 C34 H343 single SN6 C35 H351 single SN6 C35 H352 single SN6 C35 H353 single # data_comp_SN7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SN7 C1 C . 0.000 SN7 C2 C . 0.000 SN7 C3 C . 0.000 SN7 C4 C . 0.000 SN7 C5 C . 0.000 SN7 C6 C . 0.000 SN7 N7 N . 1.000 SN7 C8 C . 0.000 SN7 C9 C . 0.000 SN7 C10 C . 0.000 SN7 N11 N . 0.000 SN7 C12 C . 0.000 SN7 C13 C . 0.000 SN7 C14 C . 0.000 SN7 C15 C . 0.000 SN7 C16 C . 0.000 SN7 C17 C . 0.000 SN7 C18 C . 0.000 SN7 O19 O . 0.000 SN7 N20 N . 0.000 SN7 C21 C . 0.000 SN7 C22 C . 0.000 SN7 C23 C . 0.000 SN7 C24 C . 0.000 SN7 C25 C . 0.000 SN7 C26 C . 0.000 SN7 N27 N . 0.000 SN7 C28 C . 0.000 SN7 C29 C . 0.000 SN7 C30 C . 0.000 SN7 N31 N . 1.000 SN7 C32 C . 0.000 SN7 C33 C . 0.000 SN7 C34 C . 0.000 SN7 C35 C . 0.000 SN7 N36 N . 0.000 SN7 N37 N . 0.000 SN7 H1 H . 0.000 SN7 H2 H . 0.000 SN7 H5 H . 0.000 SN7 H8 H . 0.000 SN7 H9 H . 0.000 SN7 HN1 H . 0.000 SN7 H13 H . 0.000 SN7 H14 H . 0.000 SN7 H17 H . 0.000 SN7 HN2 H . 0.000 SN7 H22 H . 0.000 SN7 H23 H . 0.000 SN7 H25 H . 0.000 SN7 H26 H . 0.000 SN7 HN7 H . 0.000 SN7 H29 H . 0.000 SN7 H30 H . 0.000 SN7 H32 H . 0.000 SN7 H33 H . 0.000 SN7 H341 H . 0.000 SN7 H342 H . 0.000 SN7 H343 H . 0.000 SN7 H351 H . 0.000 SN7 H352 H . 0.000 SN7 H353 H . 0.000 SN7 H361 H . 0.000 SN7 H362 H . 0.000 SN7 H371 H . 0.000 SN7 H372 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SN7 C1 C2 double SN7 C1 C6 single SN7 C1 H1 single SN7 C2 C3 single SN7 C2 H2 single SN7 C3 C4 double SN7 C3 N7 single SN7 C4 C5 single SN7 C4 C10 single SN7 C5 C6 double SN7 C5 H5 single SN7 C6 N36 single SN7 N7 C8 double SN7 N7 C35 single SN7 C8 C9 single SN7 C8 H8 single SN7 C9 C10 double SN7 C9 H9 single SN7 C10 N11 single SN7 N11 C12 single SN7 N11 HN1 single SN7 C12 C13 double SN7 C12 C17 single SN7 C13 C14 single SN7 C13 H13 single SN7 C14 C15 double SN7 C14 H14 single SN7 C15 C16 single SN7 C15 C18 single SN7 C16 C17 double SN7 C16 N37 single SN7 C17 H17 single SN7 C18 O19 double SN7 C18 N20 single SN7 N20 C21 single SN7 N20 HN2 single SN7 C21 C22 double SN7 C21 C26 single SN7 C22 C23 single SN7 C22 H22 single SN7 C23 C24 double SN7 C23 H23 single SN7 C24 C25 single SN7 C24 N27 single SN7 C25 C26 double SN7 C25 H25 single SN7 C26 H26 single SN7 N27 C28 single SN7 N27 HN7 single SN7 C28 C29 double SN7 C28 C33 single SN7 C29 C30 single SN7 C29 H29 single SN7 C30 N31 double SN7 C30 H30 single SN7 N31 C32 single SN7 N31 C34 single SN7 C32 C33 double SN7 C32 H32 single SN7 C33 H33 single SN7 C34 H341 single SN7 C34 H342 single SN7 C34 H343 single SN7 C35 H351 single SN7 C35 H352 single SN7 C35 H353 single SN7 N36 H361 single SN7 N36 H362 single SN7 N37 H371 single SN7 N37 H372 single # data_comp_SNC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SNC N N . 0.000 SNC CA C . 0.000 SNC CB C . 0.000 SNC SG S . 0.000 SNC ND N . 0.000 SNC OE O . 0.000 SNC C C . 0.000 SNC O O . 0.000 SNC OXT O . 0.000 SNC HN1 H . 0.000 SNC HN2 H . 0.000 SNC HA H . 0.000 SNC HB1 H . 0.000 SNC HB2 H . 0.000 SNC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SNC N CA single SNC N HN1 single SNC N HN2 single SNC CA CB single SNC CA C single SNC CA HA single SNC CB SG single SNC CB HB1 single SNC CB HB2 single SNC SG ND single SNC ND OE double SNC C O double SNC C OXT single SNC OXT HXT single # data_comp_SNN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SNN N1 N . 0.000 SNN C2 C . 0.000 SNN C3 C . 0.000 SNN N3 N . 0.000 SNN C4 C . 0.000 SNN C5 C . 0.000 SNN O2 O . 0.000 SNN O5 O . 0.000 SNN HN H . 0.000 SNN H3 H . 0.000 SNN HN31 H . 0.000 SNN HN32 H . 0.000 SNN H41 H . 0.000 SNN H42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SNN N1 C2 single SNN N1 C5 single SNN N1 HN single SNN C2 C3 single SNN C2 O2 double SNN C3 C4 single SNN C3 N3 single SNN C3 H3 single SNN N3 HN31 single SNN N3 HN32 single SNN C4 C5 single SNN C4 H41 single SNN C4 H42 single SNN C5 O5 double # data_comp_SOA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SOA C4 C . 0.000 SOA C3 C . 0.000 SOA C2 C . 0.000 SOA C1 C . 0.000 SOA C5 C . 0.000 SOA C6 C . 0.000 SOA N11 N . 0.000 SOA C12 C . 0.000 SOA O1 O . 0.000 SOA H2 H . 0.000 SOA H1 H . 0.000 SOA H5 H . 0.000 SOA H6 H . 0.000 SOA HNB1 H . 0.000 SOA HNB2 H . 0.000 SOA H121 H . 0.000 SOA H122 H . 0.000 SOA HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SOA C4 C3 double SOA C4 C5 single SOA C4 C12 single SOA C3 C2 single SOA C3 N11 single SOA C2 C1 double SOA C2 H2 single SOA C1 C6 single SOA C1 H1 single SOA C5 C6 double SOA C5 H5 single SOA C6 H6 single SOA N11 HNB1 single SOA N11 HNB2 single SOA C12 O1 single SOA C12 H121 single SOA C12 H122 single SOA O1 HO1 single # data_comp_SOC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SOC N N . 0.000 SOC CA C . 0.000 SOC CB C . 0.000 SOC SE SE . 0.000 SOC OD1 O . 0.000 SOC OD2 O . 0.000 SOC C C . 0.000 SOC O O . 0.000 SOC OXT O . 0.000 SOC HN1 H . 0.000 SOC HN2 H . 0.000 SOC HA H . 0.000 SOC HB1 H . 0.000 SOC HB2 H . 0.000 SOC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SOC N CA single SOC N HN1 single SOC N HN2 single SOC CA CB single SOC CA C single SOC CA HA single SOC CB SE single SOC CB HB1 single SOC CB HB2 single SOC SE OD1 double SOC SE OD2 double SOC C O double SOC C OXT single SOC OXT HXT single # data_comp_SOM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SOM P1 P . 0.000 SOM O1 O . 0.000 SOM O2 O . 0.000 SOM C1 C . 0.000 SOM HP1 H . 0.000 SOM HO1 H . 0.000 SOM H11 H . 0.000 SOM H12 H . 0.000 SOM H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SOM P1 O1 single SOM P1 O2 double SOM P1 C1 single SOM P1 HP1 single SOM O1 HO1 single SOM C1 H11 single SOM C1 H12 single SOM C1 H13 single # data_comp_SOT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SOT O1 O . 0.000 SOT C2 C . 0.000 SOT C3 C . 0.000 SOT N4 N . 0.000 SOT C5 C . 0.000 SOT C6 C . 0.000 SOT S S . 0.000 SOT O1S O . 0.000 SOT O2S O . 0.000 SOT H21 H . 0.000 SOT H22 H . 0.000 SOT H31 H . 0.000 SOT H32 H . 0.000 SOT H51 H . 0.000 SOT H52 H . 0.000 SOT H61 H . 0.000 SOT H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SOT O1 C2 single SOT O1 C6 single SOT C2 C3 single SOT C2 H21 single SOT C2 H22 single SOT C3 N4 single SOT C3 H31 single SOT C3 H32 single SOT N4 C5 single SOT N4 S single SOT C5 C6 single SOT C5 H51 single SOT C5 H52 single SOT C6 H61 single SOT C6 H62 single SOT S O1S double SOT S O2S double # data_comp_SPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPA S1 S . 0.000 SPA C2 C . 0.000 SPA C3 C . 0.000 SPA C4 C . 0.000 SPA C5 C . 0.000 SPA C6 C . 0.000 SPA C7 C . 0.000 SPA O1 O . 0.000 SPA O2 O . 0.000 SPA H3 H . 0.000 SPA H4 H . 0.000 SPA H5 H . 0.000 SPA H61 H . 0.000 SPA H62 H . 0.000 SPA HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPA S1 C2 single SPA S1 C5 single SPA C2 C3 double SPA C2 C6 single SPA C3 C4 single SPA C3 H3 single SPA C4 C5 double SPA C4 H4 single SPA C5 H5 single SPA C6 C7 single SPA C6 H61 single SPA C6 H62 single SPA C7 O1 double SPA C7 O2 single SPA O2 HO2 single # data_comp_SPD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPD N1 N . 0.000 SPD C2 C . 0.000 SPD C3 C . 0.000 SPD C4 C . 0.000 SPD C5 C . 0.000 SPD N6 N . 0.000 SPD C7 C . 0.000 SPD C8 C . 0.000 SPD C9 C . 0.000 SPD N10 N . 0.000 SPD HN11 H . 0.000 SPD HN12 H . 0.000 SPD H21 H . 0.000 SPD H22 H . 0.000 SPD H31 H . 0.000 SPD H32 H . 0.000 SPD H41 H . 0.000 SPD H42 H . 0.000 SPD H51 H . 0.000 SPD H52 H . 0.000 SPD HN6 H . 0.000 SPD H71 H . 0.000 SPD H72 H . 0.000 SPD H81 H . 0.000 SPD H82 H . 0.000 SPD H91 H . 0.000 SPD H92 H . 0.000 SPD H101 H . 0.000 SPD H102 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPD N1 C2 single SPD N1 HN11 single SPD N1 HN12 single SPD C2 C3 single SPD C2 H21 single SPD C2 H22 single SPD C3 C4 single SPD C3 H31 single SPD C3 H32 single SPD C4 C5 single SPD C4 H41 single SPD C4 H42 single SPD C5 N6 single SPD C5 H51 single SPD C5 H52 single SPD N6 C7 single SPD N6 HN6 single SPD C7 C8 single SPD C7 H71 single SPD C7 H72 single SPD C8 C9 single SPD C8 H81 single SPD C8 H82 single SPD C9 N10 single SPD C9 H91 single SPD C9 H92 single SPD N10 H101 single SPD N10 H102 single # data_comp_SPE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPE N1 N . 0.000 SPE C2 C . 0.000 SPE C3 C . 0.000 SPE C4 C . 0.000 SPE N5 N . 0.000 SPE C6 C . 0.000 SPE C7 C . 0.000 SPE C8 C . 0.000 SPE N9 N . 0.000 SPE C10 C . 0.000 SPE C11 C . 0.000 SPE C12 C . 0.000 SPE N13 N . 0.000 SPE HN11 H . 0.000 SPE HN12 H . 0.000 SPE H21 H . 0.000 SPE H22 H . 0.000 SPE H31 H . 0.000 SPE H32 H . 0.000 SPE H41 H . 0.000 SPE H42 H . 0.000 SPE HN5 H . 0.000 SPE H61 H . 0.000 SPE H62 H . 0.000 SPE H71 H . 0.000 SPE H72 H . 0.000 SPE H81 H . 0.000 SPE H82 H . 0.000 SPE HN9 H . 0.000 SPE H101 H . 0.000 SPE H102 H . 0.000 SPE H111 H . 0.000 SPE H112 H . 0.000 SPE H121 H . 0.000 SPE H122 H . 0.000 SPE HN31 H . 0.000 SPE HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPE N1 C2 single SPE N1 HN11 single SPE N1 HN12 single SPE C2 C3 single SPE C2 H21 single SPE C2 H22 single SPE C3 C4 single SPE C3 H31 single SPE C3 H32 single SPE C4 N5 single SPE C4 H41 single SPE C4 H42 single SPE N5 C6 single SPE N5 HN5 single SPE C6 C7 single SPE C6 H61 single SPE C6 H62 single SPE C7 C8 single SPE C7 H71 single SPE C7 H72 single SPE C8 N9 single SPE C8 H81 single SPE C8 H82 single SPE N9 C10 single SPE N9 HN9 single SPE C10 C11 single SPE C10 H101 single SPE C10 H102 single SPE C11 C12 single SPE C11 H111 single SPE C11 H112 single SPE C12 N13 single SPE C12 H121 single SPE C12 H122 single SPE N13 HN31 single SPE N13 HN32 single # data_comp_SPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPG P P . 0.000 SPG O1P O . 0.000 SPG O2P O . 0.000 SPG O3P O . 0.000 SPG S6 S . 0.000 SPG O1A O . 0.000 SPG PA P . 0.000 SPG O2A O . 0.000 SPG O3A O . 0.000 SPG O5* O . 0.000 SPG C5* C . 0.000 SPG C4* C . 0.000 SPG O4* O . 0.000 SPG C3* C . 0.000 SPG O3* O . 0.000 SPG C2* C . 0.000 SPG O2* O . 0.000 SPG C1* C . 0.000 SPG N9 N . 0.000 SPG C8 C . 0.000 SPG N7 N . 0.000 SPG C5 C . 0.000 SPG C6 C . 0.000 SPG N1 N . 1.000 SPG C2 C . 0.000 SPG N3 N . 0.000 SPG C4 C . 0.000 SPG HOP2 H . 0.000 SPG HOP3 H . 0.000 SPG HOA2 H . 0.000 SPG HOA3 H . 0.000 SPG H1* H . 0.000 SPG H2* H . 0.000 SPG H3* H . 0.000 SPG H4* H . 0.000 SPG HO2* H . 0.000 SPG HO3* H . 0.000 SPG H5*1 H . 0.000 SPG H5*2 H . 0.000 SPG H2 H . 0.000 SPG H8 H . 0.000 SPG HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPG P O1P double SPG P O2P single SPG P O3P single SPG P S6 single SPG O2P HOP2 single SPG O3P HOP3 single SPG S6 C6 single SPG O1A PA double SPG PA O2A single SPG PA O3A single SPG PA O5* single SPG O2A HOA2 single SPG O3A HOA3 single SPG O5* C5* single SPG C5* C4* single SPG C5* H5*1 single SPG C5* H5*2 single SPG C4* O4* single SPG C4* C3* single SPG C4* H4* single SPG O4* C1* single SPG C3* O3* single SPG C3* C2* single SPG C3* H3* single SPG O3* HO3* single SPG C2* O2* single SPG C2* C1* single SPG C2* H2* single SPG O2* HO2* single SPG C1* N9 single SPG C1* H1* single SPG N9 C8 single SPG N9 C4 single SPG C8 N7 double SPG C8 H8 single SPG N7 C5 single SPG C5 C6 single SPG C5 C4 double SPG C6 N1 double SPG N1 C2 single SPG N1 HN1 single SPG C2 N3 double SPG C2 H2 single SPG N3 C4 single # data_comp_SPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPN CMA C . 0.000 SPN O1 O . 0.000 SPN CM1 C . 0.000 SPN CM2 C . 0.000 SPN C1 C . 0.000 SPN C2 C . 0.000 SPN O2 O . 0.000 SPN C3 C . 0.000 SPN C4 C . 0.000 SPN C5 C . 0.000 SPN CM3 C . 0.000 SPN C6 C . 0.000 SPN C7 C . 0.000 SPN C8 C . 0.000 SPN C9 C . 0.000 SPN CM4 C . 0.000 SPN C10 C . 0.000 SPN C11 C . 0.000 SPN C12 C . 0.000 SPN C13 C . 0.000 SPN CM5 C . 0.000 SPN C14 C . 0.000 SPN C15 C . 0.000 SPN C16 C . 0.000 SPN C17 C . 0.000 SPN C18 C . 0.000 SPN CM6 C . 0.000 SPN C19 C . 0.000 SPN C20 C . 0.000 SPN C21 C . 0.000 SPN C22 C . 0.000 SPN CM7 C . 0.000 SPN C23 C . 0.000 SPN C24 C . 0.000 SPN C25 C . 0.000 SPN C26 C . 0.000 SPN CM8 C . 0.000 SPN C27 C . 0.000 SPN C28 C . 0.000 SPN C29 C . 0.000 SPN C30 C . 0.000 SPN CM9 C . 0.000 SPN CMB C . 0.000 SPN HMA1 H . 0.000 SPN HMA2 H . 0.000 SPN HMA3 H . 0.000 SPN HM11 H . 0.000 SPN HM12 H . 0.000 SPN HM13 H . 0.000 SPN HM21 H . 0.000 SPN HM22 H . 0.000 SPN HM23 H . 0.000 SPN H31 H . 0.000 SPN H32 H . 0.000 SPN H4 H . 0.000 SPN HM31 H . 0.000 SPN HM32 H . 0.000 SPN HM33 H . 0.000 SPN H61 H . 0.000 SPN H62 H . 0.000 SPN H71 H . 0.000 SPN H72 H . 0.000 SPN H8 H . 0.000 SPN HM41 H . 0.000 SPN HM42 H . 0.000 SPN HM43 H . 0.000 SPN H101 H . 0.000 SPN H102 H . 0.000 SPN H111 H . 0.000 SPN H112 H . 0.000 SPN H12 H . 0.000 SPN HM51 H . 0.000 SPN HM52 H . 0.000 SPN HM53 H . 0.000 SPN H141 H . 0.000 SPN H142 H . 0.000 SPN H151 H . 0.000 SPN H152 H . 0.000 SPN H161 H . 0.000 SPN H162 H . 0.000 SPN H171 H . 0.000 SPN H172 H . 0.000 SPN HM61 H . 0.000 SPN HM62 H . 0.000 SPN HM63 H . 0.000 SPN H19 H . 0.000 SPN H201 H . 0.000 SPN H202 H . 0.000 SPN H211 H . 0.000 SPN H212 H . 0.000 SPN H22 H . 0.000 SPN HM71 H . 0.000 SPN HM72 H . 0.000 SPN HM73 H . 0.000 SPN H231 H . 0.000 SPN H232 H . 0.000 SPN H241 H . 0.000 SPN H242 H . 0.000 SPN H25 H . 0.000 SPN HM81 H . 0.000 SPN HM82 H . 0.000 SPN HM83 H . 0.000 SPN H271 H . 0.000 SPN H272 H . 0.000 SPN H281 H . 0.000 SPN H282 H . 0.000 SPN H29 H . 0.000 SPN HM91 H . 0.000 SPN HM92 H . 0.000 SPN HM93 H . 0.000 SPN HMB1 H . 0.000 SPN HMB2 H . 0.000 SPN HMB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPN CMA O1 single SPN CMA HMA1 single SPN CMA HMA2 single SPN CMA HMA3 single SPN O1 C1 single SPN CM1 C1 single SPN CM1 HM11 single SPN CM1 HM12 single SPN CM1 HM13 single SPN CM2 C1 single SPN CM2 HM21 single SPN CM2 HM22 single SPN CM2 HM23 single SPN C1 C2 single SPN C2 O2 double SPN C2 C3 single SPN C3 C4 single SPN C3 H31 single SPN C3 H32 single SPN C4 C5 double SPN C4 H4 single SPN C5 CM3 single SPN C5 C6 single SPN CM3 HM31 single SPN CM3 HM32 single SPN CM3 HM33 single SPN C6 C7 single SPN C6 H61 single SPN C6 H62 single SPN C7 C8 single SPN C7 H71 single SPN C7 H72 single SPN C8 C9 double SPN C8 H8 single SPN C9 CM4 single SPN C9 C10 single SPN CM4 HM41 single SPN CM4 HM42 single SPN CM4 HM43 single SPN C10 C11 single SPN C10 H101 single SPN C10 H102 single SPN C11 C12 single SPN C11 H111 single SPN C11 H112 single SPN C12 C13 double SPN C12 H12 single SPN C13 CM5 single SPN C13 C14 single SPN CM5 HM51 single SPN CM5 HM52 single SPN CM5 HM53 single SPN C14 C15 single SPN C14 H141 single SPN C14 H142 single SPN C15 C16 single SPN C15 H151 single SPN C15 H152 single SPN C16 C17 single SPN C16 H161 single SPN C16 H162 single SPN C17 C18 single SPN C17 H171 single SPN C17 H172 single SPN C18 CM6 single SPN C18 C19 double SPN CM6 HM61 single SPN CM6 HM62 single SPN CM6 HM63 single SPN C19 C20 single SPN C19 H19 single SPN C20 C21 single SPN C20 H201 single SPN C20 H202 single SPN C21 C22 single SPN C21 H211 single SPN C21 H212 single SPN C22 CM7 single SPN C22 C23 single SPN C22 H22 single SPN CM7 HM71 single SPN CM7 HM72 single SPN CM7 HM73 single SPN C23 C24 single SPN C23 H231 single SPN C23 H232 single SPN C24 C25 single SPN C24 H241 single SPN C24 H242 single SPN C25 C26 double SPN C25 H25 single SPN C26 CM8 single SPN C26 C27 single SPN CM8 HM81 single SPN CM8 HM82 single SPN CM8 HM83 single SPN C27 C28 single SPN C27 H271 single SPN C27 H272 single SPN C28 C29 single SPN C28 H281 single SPN C28 H282 single SPN C29 C30 double SPN C29 H29 single SPN C30 CM9 single SPN C30 CMB single SPN CM9 HM91 single SPN CM9 HM92 single SPN CM9 HM93 single SPN CMB HMB1 single SPN CMB HMB2 single SPN CMB HMB3 single # data_comp_SPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPO CM1 C . 0.000 SPO O1 O . 0.000 SPO C1 C . 0.000 SPO C2 C . 0.000 SPO C3 C . 0.000 SPO C4 C . 0.000 SPO C5 C . 0.000 SPO C6 C . 0.000 SPO C7 C . 0.000 SPO C8 C . 0.000 SPO C9 C . 0.000 SPO C10 C . 0.000 SPO C11 C . 0.000 SPO C12 C . 0.000 SPO C13 C . 0.000 SPO C14 C . 0.000 SPO C15 C . 0.000 SPO C16 C . 0.000 SPO C17 C . 0.000 SPO C18 C . 0.000 SPO C19 C . 0.000 SPO C20 C . 0.000 SPO C21 C . 0.000 SPO C22 C . 0.000 SPO C23 C . 0.000 SPO C24 C . 0.000 SPO C25 C . 0.000 SPO C26 C . 0.000 SPO C27 C . 0.000 SPO C28 C . 0.000 SPO C29 C . 0.000 SPO C30 C . 0.000 SPO C31 C . 0.000 SPO C32 C . 0.000 SPO C33 C . 0.000 SPO C34 C . 0.000 SPO C35 C . 0.000 SPO C36 C . 0.000 SPO C37 C . 0.000 SPO C38 C . 0.000 SPO C39 C . 0.000 SPO C40 C . 0.000 SPO HM11 H . 0.000 SPO HM12 H . 0.000 SPO HM13 H . 0.000 SPO H2_1 H . 0.000 SPO H2_2 H . 0.000 SPO H2_3 H . 0.000 SPO H3_1 H . 0.000 SPO H3_2 H . 0.000 SPO H3_3 H . 0.000 SPO H41 H . 0.000 SPO H42 H . 0.000 SPO H5 H . 0.000 SPO H6 H . 0.000 SPO H81 H . 0.000 SPO H82 H . 0.000 SPO H83 H . 0.000 SPO H9 H . 0.000 SPO H10 H . 0.000 SPO H11 H . 0.000 SPO H131 H . 0.000 SPO H132 H . 0.000 SPO H133 H . 0.000 SPO H14 H . 0.000 SPO H15 H . 0.000 SPO H16 H . 0.000 SPO H181 H . 0.000 SPO H182 H . 0.000 SPO H183 H . 0.000 SPO H19 H . 0.000 SPO H20 H . 0.000 SPO H21 H . 0.000 SPO H22 H . 0.000 SPO H241 H . 0.000 SPO H242 H . 0.000 SPO H243 H . 0.000 SPO H25 H . 0.000 SPO H26 H . 0.000 SPO H27 H . 0.000 SPO H291 H . 0.000 SPO H292 H . 0.000 SPO H293 H . 0.000 SPO H301 H . 0.000 SPO H302 H . 0.000 SPO H311 H . 0.000 SPO H312 H . 0.000 SPO H32 H . 0.000 SPO H341 H . 0.000 SPO H342 H . 0.000 SPO H343 H . 0.000 SPO H351 H . 0.000 SPO H352 H . 0.000 SPO H361 H . 0.000 SPO H362 H . 0.000 SPO H37 H . 0.000 SPO H391 H . 0.000 SPO H392 H . 0.000 SPO H393 H . 0.000 SPO H401 H . 0.000 SPO H402 H . 0.000 SPO H403 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPO CM1 O1 single SPO CM1 HM11 single SPO CM1 HM12 single SPO CM1 HM13 single SPO O1 C1 single SPO C1 C2 single SPO C1 C3 single SPO C1 C4 single SPO C2 H2_1 single SPO C2 H2_2 single SPO C2 H2_3 single SPO C3 H3_1 single SPO C3 H3_2 single SPO C3 H3_3 single SPO C4 C5 single SPO C4 H41 single SPO C4 H42 single SPO C5 C6 double SPO C5 H5 single SPO C6 C7 single SPO C6 H6 single SPO C7 C8 single SPO C7 C9 double SPO C8 H81 single SPO C8 H82 single SPO C8 H83 single SPO C9 C10 single SPO C9 H9 single SPO C10 C11 double SPO C10 H10 single SPO C11 C12 single SPO C11 H11 single SPO C12 C13 single SPO C12 C14 double SPO C13 H131 single SPO C13 H132 single SPO C13 H133 single SPO C14 C15 single SPO C14 H14 single SPO C15 C16 double SPO C15 H15 single SPO C16 C17 single SPO C16 H16 single SPO C17 C18 single SPO C17 C19 double SPO C18 H181 single SPO C18 H182 single SPO C18 H183 single SPO C19 C20 single SPO C19 H19 single SPO C20 C21 double SPO C20 H20 single SPO C21 C22 single SPO C21 H21 single SPO C22 C23 double SPO C22 H22 single SPO C23 C24 single SPO C23 C25 single SPO C24 H241 single SPO C24 H242 single SPO C24 H243 single SPO C25 C26 double SPO C25 H25 single SPO C26 C27 single SPO C26 H26 single SPO C27 C28 double SPO C27 H27 single SPO C28 C29 single SPO C28 C30 single SPO C29 H291 single SPO C29 H292 single SPO C29 H293 single SPO C30 C31 single SPO C30 H301 single SPO C30 H302 single SPO C31 C32 single SPO C31 H311 single SPO C31 H312 single SPO C32 C33 double SPO C32 H32 single SPO C33 C34 single SPO C33 C35 single SPO C34 H341 single SPO C34 H342 single SPO C34 H343 single SPO C35 C36 single SPO C35 H351 single SPO C35 H352 single SPO C36 C37 single SPO C36 H361 single SPO C36 H362 single SPO C37 C38 double SPO C37 H37 single SPO C38 C39 single SPO C38 C40 single SPO C39 H391 single SPO C39 H392 single SPO C39 H393 single SPO C40 H401 single SPO C40 H402 single SPO C40 H403 single # data_comp_SPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPP C2 C . 0.000 SPP C3 C . 0.000 SPP C4 C . 0.000 SPP C5 C . 0.000 SPP C6 C . 0.000 SPP C8 C . 0.000 SPP C9 C . 0.000 SPP C11 C . 0.000 SPP C12 C . 0.000 SPP C C . 0.000 SPP C14 C . 0.000 SPP C15 C . 0.000 SPP C16 C . 0.000 SPP C17 C . 0.000 SPP C18 C . 0.000 SPP C19 C . 0.000 SPP C20 C . 0.000 SPP C21 C . 0.000 SPP CA C . 0.000 SPP CB C . 0.000 SPP CC C . 0.000 SPP CE C . 0.000 SPP N N . 0.000 SPP N1 N . 0.000 SPP N7 N . 0.000 SPP N10 N . 0.000 SPP N13 N . 0.000 SPP ND N . 0.000 SPP O O . 0.000 SPP OS1 O . 0.000 SPP OS2 O . 0.000 SPP S S . 0.000 SPP H4 H . 0.000 SPP H5 H . 0.000 SPP H6 H . 0.000 SPP H81 H . 0.000 SPP H82 H . 0.000 SPP H91 H . 0.000 SPP H92 H . 0.000 SPP H111 H . 0.000 SPP H112 H . 0.000 SPP H121 H . 0.000 SPP H122 H . 0.000 SPP H15 H . 0.000 SPP H16 H . 0.000 SPP H18 H . 0.000 SPP H19 H . 0.000 SPP HA H . 0.000 SPP HB1 H . 0.000 SPP HB2 H . 0.000 SPP HB3 H . 0.000 SPP HC1 H . 0.000 SPP HC2 H . 0.000 SPP HC3 H . 0.000 SPP HE1 H . 0.000 SPP HE2 H . 0.000 SPP HE3 H . 0.000 SPP HN3 H . 0.000 SPP HN H . 0.000 SPP HND H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPP C2 C3 single SPP C2 N1 double SPP C2 N7 single SPP C3 C4 double SPP C3 N single SPP C4 C5 single SPP C4 H4 single SPP C5 C6 double SPP C5 H5 single SPP C6 N1 single SPP C6 H6 single SPP C8 C9 single SPP C8 N7 single SPP C8 H81 single SPP C8 H82 single SPP C9 N10 single SPP C9 H91 single SPP C9 H92 single SPP C11 C12 single SPP C11 N10 single SPP C11 H111 single SPP C11 H112 single SPP C12 N7 single SPP C12 H121 single SPP C12 H122 single SPP C C14 single SPP C N10 single SPP C O double SPP C14 C15 double SPP C14 N13 single SPP C15 C21 single SPP C15 H15 single SPP C16 C17 double SPP C16 C21 single SPP C16 H16 single SPP C17 C18 single SPP C17 ND single SPP C18 C19 double SPP C18 H18 single SPP C19 C20 single SPP C19 H19 single SPP C20 C21 double SPP C20 N13 single SPP CA N single SPP CA CC single SPP CA CB single SPP CA HA single SPP CB HB1 single SPP CB HB2 single SPP CB HB3 single SPP CC HC1 single SPP CC HC2 single SPP CC HC3 single SPP CE S single SPP CE HE1 single SPP CE HE2 single SPP CE HE3 single SPP N HN single SPP N13 HN3 single SPP ND S single SPP ND HND single SPP OS1 S double SPP OS2 S double # data_comp_SPY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPY N1 N . 0.000 SPY C2 C . 0.000 SPY C3 C . 0.000 SPY C4 C . 0.000 SPY C5 C . 0.000 SPY C6 C . 0.000 SPY S S . 0.000 SPY O1S O . 0.000 SPY O2S O . 0.000 SPY H2 H . 0.000 SPY H3 H . 0.000 SPY H5 H . 0.000 SPY H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SPY N1 C2 double SPY N1 C6 single SPY C2 C3 single SPY C2 H2 single SPY C3 C4 double SPY C3 H3 single SPY C4 C5 single SPY C4 S single SPY C5 C6 double SPY C5 H5 single SPY C6 H6 single SPY S O1S double SPY S O2S double # data_comp_SQU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SQU C1 C . 0.000 SQU C2 C . 0.000 SQU C3 C . 0.000 SQU C4 C . 0.000 SQU C5 C . 0.000 SQU C6 C . 0.000 SQU C7 C . 0.000 SQU C9 C . 0.000 SQU C10 C . 0.000 SQU C11 C . 0.000 SQU C12 C . 0.000 SQU C13 C . 0.000 SQU C14 C . 0.000 SQU C15 C . 0.000 SQU C16 C . 0.000 SQU C17 C . 0.000 SQU C18 C . 0.000 SQU C20 C . 0.000 SQU C21 C . 0.000 SQU C22 C . 0.000 SQU C23 C . 0.000 SQU C25 C . 0.000 SQU C26 C . 0.000 SQU C27 C . 0.000 SQU C28 C . 0.000 SQU C29 C . 0.000 SQU C30 C . 0.000 SQU H11 H . 0.000 SQU H12 H . 0.000 SQU H13 H . 0.000 SQU H2 H . 0.000 SQU H31 H . 0.000 SQU H32 H . 0.000 SQU H33 H . 0.000 SQU H41 H . 0.000 SQU H42 H . 0.000 SQU H51 H . 0.000 SQU H52 H . 0.000 SQU H61 H . 0.000 SQU H62 H . 0.000 SQU H71 H . 0.000 SQU H72 H . 0.000 SQU H91 H . 0.000 SQU H92 H . 0.000 SQU H101 H . 0.000 SQU H102 H . 0.000 SQU H111 H . 0.000 SQU H112 H . 0.000 SQU H_12 H . 0.000 SQU H131 H . 0.000 SQU H132 H . 0.000 SQU H133 H . 0.000 SQU H141 H . 0.000 SQU H142 H . 0.000 SQU H151 H . 0.000 SQU H152 H . 0.000 SQU H161 H . 0.000 SQU H162 H . 0.000 SQU H171 H . 0.000 SQU H172 H . 0.000 SQU H181 H . 0.000 SQU H182 H . 0.000 SQU H201 H . 0.000 SQU H202 H . 0.000 SQU H211 H . 0.000 SQU H212 H . 0.000 SQU H221 H . 0.000 SQU H222 H . 0.000 SQU H231 H . 0.000 SQU H232 H . 0.000 SQU H251 H . 0.000 SQU H252 H . 0.000 SQU H261 H . 0.000 SQU H262 H . 0.000 SQU H271 H . 0.000 SQU H272 H . 0.000 SQU H28 H . 0.000 SQU H291 H . 0.000 SQU H292 H . 0.000 SQU H293 H . 0.000 SQU H301 H . 0.000 SQU H302 H . 0.000 SQU H303 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SQU C1 C2 single SQU C1 H11 single SQU C1 H12 single SQU C1 H13 single SQU C2 C3 single SQU C2 C4 single SQU C2 H2 single SQU C3 H31 single SQU C3 H32 single SQU C3 H33 single SQU C4 C5 single SQU C4 H41 single SQU C4 H42 single SQU C5 C6 single SQU C5 H51 single SQU C5 H52 single SQU C6 C7 single SQU C6 H61 single SQU C6 H62 single SQU C7 C9 single SQU C7 H71 single SQU C7 H72 single SQU C9 C10 single SQU C9 H91 single SQU C9 H92 single SQU C10 C11 single SQU C10 H101 single SQU C10 H102 single SQU C11 C12 single SQU C11 H111 single SQU C11 H112 single SQU C12 C13 single SQU C12 C14 single SQU C12 H_12 single SQU C13 H131 single SQU C13 H132 single SQU C13 H133 single SQU C14 C15 single SQU C14 H141 single SQU C14 H142 single SQU C15 C16 single SQU C15 H151 single SQU C15 H152 single SQU C16 C17 single SQU C16 H161 single SQU C16 H162 single SQU C17 C18 single SQU C17 H171 single SQU C17 H172 single SQU C18 C20 single SQU C18 H181 single SQU C18 H182 single SQU C20 C21 single SQU C20 H201 single SQU C20 H202 single SQU C21 C22 single SQU C21 H211 single SQU C21 H212 single SQU C22 C23 single SQU C22 H221 single SQU C22 H222 single SQU C23 C25 single SQU C23 H231 single SQU C23 H232 single SQU C25 C26 single SQU C25 H251 single SQU C25 H252 single SQU C26 C27 single SQU C26 H261 single SQU C26 H262 single SQU C27 C28 single SQU C27 H271 single SQU C27 H272 single SQU C28 C29 single SQU C28 C30 single SQU C28 H28 single SQU C29 H291 single SQU C29 H292 single SQU C29 H293 single SQU C30 H301 single SQU C30 H302 single SQU C30 H303 single # data_comp_SRB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SRB C1 C . 0.000 SRB C2 C . 0.000 SRB C3 C . 0.000 SRB C4 C . 0.000 SRB C5 C . 0.000 SRB C6 C . 0.000 SRB C7 C . 0.000 SRB C8 C . 0.000 SRB C9 C . 0.000 SRB C10 C . 0.000 SRB 'C7'' C . 0.000 SRB 'C8'' C . 0.000 SRB 'C9'' C . 0.000 SRB C C . 0.000 SRB N N . 0.000 SRB O O . 0.000 SRB O1B O . 0.000 SRB O2B O . 0.000 SRB O3B O . 0.000 SRB B B . -1.000 SRB H4 H . 0.000 SRB H5 H . 0.000 SRB H6 H . 0.000 SRB H7 H . 0.000 SRB H8 H . 0.000 SRB H9 H . 0.000 SRB H10 H . 0.000 SRB 'H7'1' H . 0.000 SRB 'H7'2' H . 0.000 SRB 'H8'' H . 0.000 SRB 'H9'1' H . 0.000 SRB 'H9'2' H . 0.000 SRB 'H9'3' H . 0.000 SRB HN H . 0.000 SRB HOB1 H . 0.000 SRB HOB2 H . 0.000 SRB HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SRB C1 C2 double SRB C1 C6 single SRB C1 'C7'' single SRB C2 C3 single SRB C2 C7 single SRB C3 C4 double SRB C3 C10 single SRB C4 C5 single SRB C4 H4 single SRB C5 C6 double SRB C5 H5 single SRB C6 H6 single SRB C7 C8 double SRB C7 H7 single SRB C8 C9 single SRB C8 H8 single SRB C9 C10 double SRB C9 H9 single SRB C10 H10 single SRB 'C7'' 'C8'' single SRB 'C7'' 'H7'1' single SRB 'C7'' 'H7'2' single SRB 'C8'' N single SRB 'C8'' B single SRB 'C8'' 'H8'' single SRB 'C9'' C single SRB 'C9'' 'H9'1' single SRB 'C9'' 'H9'2' single SRB 'C9'' 'H9'3' single SRB C N single SRB C O double SRB N HN single SRB O1B B single SRB O1B HOB1 single SRB O2B B single SRB O2B HOB2 single SRB O3B B single SRB O3B HOB3 single # data_comp_SRD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SRD C1 C . 0.000 SRD C2 C . 0.000 SRD C3 C . 0.000 SRD C4 C . 0.000 SRD C5 C . 0.000 SRD C6 C . 0.000 SRD C7 C . 0.000 SRD C8 C . 0.000 SRD C9 C . 0.000 SRD C10 C . 0.000 SRD 'C7'' C . 0.000 SRD 'C8'' C . 0.000 SRD 'C9'' C . 0.000 SRD C C . 0.000 SRD N N . 0.000 SRD O O . 0.000 SRD O1B O . 0.000 SRD O2B O . 0.000 SRD O3B O . 0.000 SRD B B . -1.000 SRD H4 H . 0.000 SRD H5 H . 0.000 SRD H6 H . 0.000 SRD H7 H . 0.000 SRD H8 H . 0.000 SRD H9 H . 0.000 SRD H10 H . 0.000 SRD 'H7'1' H . 0.000 SRD 'H7'2' H . 0.000 SRD 'H8'' H . 0.000 SRD 'H9'1' H . 0.000 SRD 'H9'2' H . 0.000 SRD 'H9'3' H . 0.000 SRD HN H . 0.000 SRD HOB1 H . 0.000 SRD HOB2 H . 0.000 SRD HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SRD C1 C2 double SRD C1 C6 single SRD C1 'C7'' single SRD C2 C3 single SRD C2 C7 single SRD C3 C4 double SRD C3 C10 single SRD C4 C5 single SRD C4 H4 single SRD C5 C6 double SRD C5 H5 single SRD C6 H6 single SRD C7 C8 double SRD C7 H7 single SRD C8 C9 single SRD C8 H8 single SRD C9 C10 double SRD C9 H9 single SRD C10 H10 single SRD 'C7'' 'C8'' single SRD 'C7'' 'H7'1' single SRD 'C7'' 'H7'2' single SRD 'C8'' N single SRD 'C8'' B single SRD 'C8'' 'H8'' single SRD 'C9'' C single SRD 'C9'' 'H9'1' single SRD 'C9'' 'H9'2' single SRD 'C9'' 'H9'3' single SRD C N single SRD C O double SRD N HN single SRD O1B B single SRD O1B HOB1 single SRD O2B B single SRD O2B HOB2 single SRD O3B B single SRD O3B HOB3 single # data_comp_SRS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SRS S1 S . 0.000 SRS N5 N . 0.000 SRS N6 N . 0.000 SRS C2 C . 0.000 SRS C3 C . 0.000 SRS C4 C . 0.000 SRS O3 O . 0.000 SRS N2 N . 0.000 SRS C5 C . 0.000 SRS C6 C . 0.000 SRS O4 O . 0.000 SRS N3 N . 0.000 SRS C7 C . 0.000 SRS C8 C . 0.000 SRS C9 C . 0.000 SRS C10 C . 0.000 SRS C11 C . 0.000 SRS C12 C . 0.000 SRS N4 N . 0.000 SRS C13 C . 0.000 SRS C14 C . 0.000 SRS C15 C . 0.000 SRS C16 C . 0.000 SRS C17 C . 0.000 SRS C18 C . 0.000 SRS C19 C . 0.000 SRS C20 C . 0.000 SRS C21 C . 0.000 SRS C22 C . 0.000 SRS C23 C . 0.000 SRS C24 C . 0.000 SRS C25 C . 0.000 SRS C26 C . 0.000 SRS HN5 H . 0.000 SRS HN6 H . 0.000 SRS H21 H . 0.000 SRS H22 H . 0.000 SRS H3 H . 0.000 SRS HN2 H . 0.000 SRS H5 H . 0.000 SRS HN3 H . 0.000 SRS H71 H . 0.000 SRS H72 H . 0.000 SRS H81 H . 0.000 SRS H82 H . 0.000 SRS H91 H . 0.000 SRS H92 H . 0.000 SRS H101 H . 0.000 SRS H102 H . 0.000 SRS H111 H . 0.000 SRS H112 H . 0.000 SRS H121 H . 0.000 SRS H122 H . 0.000 SRS H131 H . 0.000 SRS H132 H . 0.000 SRS H14 H . 0.000 SRS H151 H . 0.000 SRS H152 H . 0.000 SRS H153 H . 0.000 SRS H161 H . 0.000 SRS H162 H . 0.000 SRS H163 H . 0.000 SRS H171 H . 0.000 SRS H172 H . 0.000 SRS H19 H . 0.000 SRS H_22 H . 0.000 SRS H23 H . 0.000 SRS H24 H . 0.000 SRS H25 H . 0.000 SRS H261 H . 0.000 SRS H262 H . 0.000 SRS H263 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SRS S1 C2 single SRS S1 N5 double SRS S1 N6 double SRS S1 C26 single SRS N5 HN5 single SRS N6 HN6 single SRS C2 C3 single SRS C2 H21 single SRS C2 H22 single SRS C3 C4 single SRS C3 C13 single SRS C3 H3 single SRS C4 N2 single SRS C4 O3 double SRS N2 C5 single SRS N2 HN2 single SRS C5 C6 single SRS C5 C17 single SRS C5 H5 single SRS C6 N3 single SRS C6 O4 double SRS N3 C7 single SRS N3 HN3 single SRS C7 C8 single SRS C7 H71 single SRS C7 H72 single SRS C8 C9 single SRS C8 H81 single SRS C8 H82 single SRS C9 C10 single SRS C9 H91 single SRS C9 H92 single SRS C10 C11 single SRS C10 H101 single SRS C10 H102 single SRS C11 C12 single SRS C11 H111 single SRS C11 H112 single SRS C12 N4 single SRS C12 H121 single SRS C12 H122 single SRS N4 C19 single SRS N4 C21 single SRS C13 C14 single SRS C13 H131 single SRS C13 H132 single SRS C14 C15 single SRS C14 C16 single SRS C14 H14 single SRS C15 H151 single SRS C15 H152 single SRS C15 H153 single SRS C16 H161 single SRS C16 H162 single SRS C16 H163 single SRS C17 C18 single SRS C17 H171 single SRS C17 H172 single SRS C18 C19 double SRS C18 C20 single SRS C19 H19 single SRS C20 C21 double SRS C20 C22 single SRS C21 C23 single SRS C22 C24 double SRS C22 H_22 single SRS C23 C25 double SRS C23 H23 single SRS C24 C25 single SRS C24 H24 single SRS C25 H25 single SRS C26 H261 single SRS C26 H262 single SRS C26 H263 single # data_comp_SSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SSA N10 N . 0.000 SSA CA C . 0.000 SSA CB C . 0.000 SSA OG O . 0.000 SSA C9 C . 0.000 SSA O9 O . 0.000 SSA N8 N . 0.000 SSA S1 S . 0.000 SSA O1S O . 0.000 SSA O2S O . 0.000 SSA O5* O . 0.000 SSA C5* C . 0.000 SSA C4* C . 0.000 SSA O4* O . 0.000 SSA C3* C . 0.000 SSA O3* O . 0.000 SSA C2* C . 0.000 SSA O2* O . 0.000 SSA C1* C . 0.000 SSA N9 N . 0.000 SSA C8 C . 0.000 SSA N7 N . 0.000 SSA C5 C . 0.000 SSA C6 C . 0.000 SSA N6 N . 0.000 SSA N1 N . 0.000 SSA C2 C . 0.000 SSA N3 N . 0.000 SSA C4 C . 0.000 SSA H2 H . 0.000 SSA H8 H . 0.000 SSA HN61 H . 0.000 SSA HN62 H . 0.000 SSA H1* H . 0.000 SSA H2* H . 0.000 SSA HO2* H . 0.000 SSA H3* H . 0.000 SSA HO3* H . 0.000 SSA H4* H . 0.000 SSA H5*1 H . 0.000 SSA H5*2 H . 0.000 SSA HN8 H . 0.000 SSA HA H . 0.000 SSA HB1 H . 0.000 SSA HB2 H . 0.000 SSA HOG H . 0.000 SSA HN11 H . 0.000 SSA HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SSA N10 CA single SSA N10 HN11 single SSA N10 HN12 single SSA CA CB single SSA CA C9 single SSA CA HA single SSA CB OG single SSA CB HB1 single SSA CB HB2 single SSA OG HOG single SSA C9 O9 double SSA C9 N8 single SSA N8 S1 single SSA N8 HN8 single SSA S1 O1S double SSA S1 O2S double SSA S1 O5* single SSA O5* C5* single SSA C5* C4* single SSA C5* H5*1 single SSA C5* H5*2 single SSA C4* O4* single SSA C4* C3* single SSA C4* H4* single SSA O4* C1* single SSA C3* O3* single SSA C3* C2* single SSA C3* H3* single SSA O3* HO3* single SSA C2* O2* single SSA C2* C1* single SSA C2* H2* single SSA O2* HO2* single SSA C1* N9 single SSA C1* H1* single SSA N9 C8 single SSA N9 C4 single SSA C8 N7 double SSA C8 H8 single SSA N7 C5 single SSA C5 C6 single SSA C5 C4 double SSA C6 N6 single SSA C6 N1 double SSA N6 HN61 single SSA N6 HN62 single SSA N1 C2 single SSA C2 N3 double SSA C2 H2 single SSA N3 C4 single # data_comp_SSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SSB S1 S . 0.000 SSB C2 C . 0.000 SSB C3 C . 0.000 SSB C4 C . 0.000 SSB C5 C . 0.000 SSB O6 O . 0.000 SSB C7 C . 0.000 SSB C8 C . 0.000 SSB C9 C . 0.000 SSB C10 C . 0.000 SSB H21 H . 0.000 SSB H22 H . 0.000 SSB H3 H . 0.000 SSB H41 H . 0.000 SSB H42 H . 0.000 SSB H51 H . 0.000 SSB H52 H . 0.000 SSB H71 H . 0.000 SSB H72 H . 0.000 SSB H81 H . 0.000 SSB H82 H . 0.000 SSB H91 H . 0.000 SSB H92 H . 0.000 SSB H101 H . 0.000 SSB H102 H . 0.000 SSB H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SSB S1 C2 single SSB S1 C5 single SSB S1 O6 double SSB C2 C3 single SSB C2 H21 single SSB C2 H22 single SSB C3 C4 single SSB C3 C7 single SSB C3 H3 single SSB C4 C5 single SSB C4 H41 single SSB C4 H42 single SSB C5 H51 single SSB C5 H52 single SSB C7 C8 single SSB C7 H71 single SSB C7 H72 single SSB C8 C9 single SSB C8 H81 single SSB C8 H82 single SSB C9 C10 single SSB C9 H91 single SSB C9 H92 single SSB C10 H101 single SSB C10 H102 single SSB C10 H103 single # data_comp_SSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SSP S1 S . 0.000 SSP S2 S . 0.000 SSP CA1 C . 0.000 SSP CB1 C . 0.000 SSP CG1 C . 0.000 SSP CA2 C . 0.000 SSP CB2 C . 0.000 SSP CG2 C . 0.000 SSP HA11 H . 0.000 SSP HA12 H . 0.000 SSP HA13 H . 0.000 SSP HB11 H . 0.000 SSP HB12 H . 0.000 SSP HG11 H . 0.000 SSP HG12 H . 0.000 SSP HA21 H . 0.000 SSP HA22 H . 0.000 SSP HA23 H . 0.000 SSP HB21 H . 0.000 SSP HB22 H . 0.000 SSP HG21 H . 0.000 SSP HG22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SSP S1 S2 single SSP S1 CG1 single SSP S2 CG2 single SSP CA1 CB1 single SSP CA1 HA11 single SSP CA1 HA12 single SSP CA1 HA13 single SSP CB1 CG1 single SSP CB1 HB11 single SSP CB1 HB12 single SSP CG1 HG11 single SSP CG1 HG12 single SSP CA2 CB2 single SSP CA2 HA21 single SSP CA2 HA22 single SSP CA2 HA23 single SSP CB2 CG2 single SSP CB2 HB21 single SSP CB2 HB22 single SSP CG2 HG21 single SSP CG2 HG22 single # data_comp_ST1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ST1 'C'' C . 0.000 ST1 'O1'' O . 0.000 ST1 'O2'' O . 0.000 ST1 C1 C . 0.000 ST1 C2 C . 0.000 ST1 C3 C . 0.000 ST1 O3 O . 0.000 ST1 C4 C . 0.000 ST1 N4 N . 0.000 ST1 'C4'' C . 0.000 ST1 'O4'' O . 0.000 ST1 CM4 C . 0.000 ST1 C5 C . 0.000 ST1 N5 N . 0.000 ST1 ON1 O . 0.000 ST1 ON2 O . 0.000 ST1 C6 C . 0.000 ST1 'HO2'' H . 0.000 ST1 H2 H . 0.000 ST1 HO3 H . 0.000 ST1 HN4 H . 0.000 ST1 HM41 H . 0.000 ST1 HM42 H . 0.000 ST1 HM43 H . 0.000 ST1 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ST1 'C'' C1 single ST1 'C'' 'O1'' double ST1 'C'' 'O2'' single ST1 'O2'' 'HO2'' single ST1 C1 C2 double ST1 C1 C6 single ST1 C2 C3 single ST1 C2 H2 single ST1 C3 C4 double ST1 C3 O3 single ST1 O3 HO3 single ST1 C4 C5 single ST1 C4 N4 single ST1 N4 'C4'' single ST1 N4 HN4 single ST1 'C4'' 'O4'' double ST1 'C4'' CM4 single ST1 CM4 HM41 single ST1 CM4 HM42 single ST1 CM4 HM43 single ST1 C5 C6 double ST1 C5 N5 single ST1 N5 ON1 double ST1 N5 ON2 double ST1 C6 H6 single # data_comp_ST2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ST2 'C'' C . 0.000 ST2 'O1'' O . 0.000 ST2 'O2'' O . 0.000 ST2 C1 C . 0.000 ST2 C2 C . 0.000 ST2 C3 C . 0.000 ST2 N3 N . 0.000 ST2 C4 C . 0.000 ST2 N4 N . 0.000 ST2 'C4'' C . 0.000 ST2 'O4'' O . 0.000 ST2 CM4 C . 0.000 ST2 C5 C . 0.000 ST2 O5 O . 0.000 ST2 C6 C . 0.000 ST2 'HO2'' H . 0.000 ST2 H2 H . 0.000 ST2 HN31 H . 0.000 ST2 HN32 H . 0.000 ST2 HN4 H . 0.000 ST2 HM41 H . 0.000 ST2 HM42 H . 0.000 ST2 HM43 H . 0.000 ST2 HO5 H . 0.000 ST2 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ST2 'C'' C1 single ST2 'C'' 'O1'' double ST2 'C'' 'O2'' single ST2 'O2'' 'HO2'' single ST2 C1 C2 double ST2 C1 C6 single ST2 C2 C3 single ST2 C2 H2 single ST2 C3 C4 double ST2 C3 N3 single ST2 N3 HN31 single ST2 N3 HN32 single ST2 C4 C5 single ST2 C4 N4 single ST2 N4 'C4'' single ST2 N4 HN4 single ST2 'C4'' 'O4'' double ST2 'C4'' CM4 single ST2 CM4 HM41 single ST2 CM4 HM42 single ST2 CM4 HM43 single ST2 C5 C6 double ST2 C5 O5 single ST2 O5 HO5 single ST2 C6 H6 single # data_comp_ST3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ST3 'C'' C . 0.000 ST3 'O1'' O . 0.000 ST3 'O2'' O . 0.000 ST3 C1 C . 0.000 ST3 C2 C . 0.000 ST3 C3 C . 0.000 ST3 N3 N . 0.000 ST3 C4 C . 0.000 ST3 N4 N . 0.000 ST3 'C4'' C . 0.000 ST3 'O4'' O . 0.000 ST3 CM4 C . 0.000 ST3 C5 C . 0.000 ST3 C6 C . 0.000 ST3 'HO2'' H . 0.000 ST3 H2 H . 0.000 ST3 HN31 H . 0.000 ST3 HN32 H . 0.000 ST3 HN4 H . 0.000 ST3 HM41 H . 0.000 ST3 HM42 H . 0.000 ST3 HM43 H . 0.000 ST3 H5 H . 0.000 ST3 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ST3 'C'' C1 single ST3 'C'' 'O1'' double ST3 'C'' 'O2'' single ST3 'O2'' 'HO2'' single ST3 C1 C2 double ST3 C1 C6 single ST3 C2 C3 single ST3 C2 H2 single ST3 C3 C4 double ST3 C3 N3 single ST3 N3 HN31 single ST3 N3 HN32 single ST3 C4 C5 single ST3 C4 N4 single ST3 N4 'C4'' single ST3 N4 HN4 single ST3 'C4'' 'O4'' double ST3 'C4'' CM4 single ST3 CM4 HM41 single ST3 CM4 HM42 single ST3 CM4 HM43 single ST3 C5 C6 double ST3 C5 H5 single ST3 C6 H6 single # data_comp_ST4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ST4 'C'' C . 0.000 ST4 'O1'' O . 0.000 ST4 'O2'' O . 0.000 ST4 C1 C . 0.000 ST4 C2 C . 0.000 ST4 C3 C . 0.000 ST4 N3 N . 0.000 ST4 'C3'' C . 0.000 ST4 N1 N . 0.000 ST4 N2 N . 0.000 ST4 C4 C . 0.000 ST4 N4 N . 0.000 ST4 'C4'' C . 0.000 ST4 O4 O . 0.000 ST4 CM4 C . 0.000 ST4 C5 C . 0.000 ST4 C6 C . 0.000 ST4 'HO2'' H . 0.000 ST4 H2 H . 0.000 ST4 HN3 H . 0.000 ST4 'H3'' H . 0.000 ST4 HN11 H . 0.000 ST4 HN12 H . 0.000 ST4 HN21 H . 0.000 ST4 HN22 H . 0.000 ST4 HN4 H . 0.000 ST4 HM41 H . 0.000 ST4 HM42 H . 0.000 ST4 HM43 H . 0.000 ST4 H5 H . 0.000 ST4 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ST4 'C'' C1 single ST4 'C'' 'O1'' double ST4 'C'' 'O2'' single ST4 'O2'' 'HO2'' single ST4 C1 C2 double ST4 C1 C6 single ST4 C2 C3 single ST4 C2 H2 single ST4 C3 C4 double ST4 C3 N3 single ST4 N3 'C3'' single ST4 N3 HN3 single ST4 'C3'' N1 single ST4 'C3'' N2 single ST4 'C3'' 'H3'' single ST4 N1 HN11 single ST4 N1 HN12 single ST4 N2 HN21 single ST4 N2 HN22 single ST4 C4 C5 single ST4 C4 N4 single ST4 N4 'C4'' single ST4 N4 HN4 single ST4 'C4'' O4 double ST4 'C4'' CM4 single ST4 CM4 HM41 single ST4 CM4 HM42 single ST4 CM4 HM43 single ST4 C5 C6 double ST4 C5 H5 single ST4 C6 H6 single # data_comp_ST5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ST5 'C'' C . 0.000 ST5 'O1'' O . 0.000 ST5 'O2'' O . 0.000 ST5 C1 C . 0.000 ST5 C2 C . 0.000 ST5 C3 C . 0.000 ST5 N3 N . 0.000 ST5 'C3'' C . 0.000 ST5 O3 O . 0.000 ST5 CM3 C . 0.000 ST5 'O3'' O . 0.000 ST5 C4 C . 0.000 ST5 N4 N . 0.000 ST5 'C4'' C . 0.000 ST5 O4 O . 0.000 ST5 CM4 C . 0.000 ST5 C5 C . 0.000 ST5 C6 C . 0.000 ST5 'HO2'' H . 0.000 ST5 H2 H . 0.000 ST5 HN3 H . 0.000 ST5 HM31 H . 0.000 ST5 HM32 H . 0.000 ST5 HO3 H . 0.000 ST5 HN4 H . 0.000 ST5 HM41 H . 0.000 ST5 HM42 H . 0.000 ST5 HM43 H . 0.000 ST5 H5 H . 0.000 ST5 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ST5 'C'' C1 single ST5 'C'' 'O1'' double ST5 'C'' 'O2'' single ST5 'O2'' 'HO2'' single ST5 C1 C2 double ST5 C1 C6 single ST5 C2 C3 single ST5 C2 H2 single ST5 C3 C4 double ST5 C3 N3 single ST5 N3 'C3'' single ST5 N3 HN3 single ST5 'C3'' O3 double ST5 'C3'' CM3 single ST5 CM3 'O3'' single ST5 CM3 HM31 single ST5 CM3 HM32 single ST5 'O3'' HO3 single ST5 C4 C5 single ST5 C4 N4 single ST5 N4 'C4'' single ST5 N4 HN4 single ST5 'C4'' O4 double ST5 'C4'' CM4 single ST5 CM4 HM41 single ST5 CM4 HM42 single ST5 CM4 HM43 single ST5 C5 C6 double ST5 C5 H5 single ST5 C6 H6 single # data_comp_ST6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ST6 'C'' C . 0.000 ST6 'O1'' O . 0.000 ST6 'O2'' O . 0.000 ST6 C1 C . 0.000 ST6 C2 C . 0.000 ST6 C3 C . 0.000 ST6 N3 N . 0.000 ST6 'C3'' C . 0.000 ST6 O3 O . 0.000 ST6 CM3 C . 0.000 ST6 'N3'' N . 1.000 ST6 C4 C . 0.000 ST6 N4 N . 0.000 ST6 'C4'' C . 0.000 ST6 O4 O . 0.000 ST6 CM4 C . 0.000 ST6 C5 C . 0.000 ST6 C6 C . 0.000 ST6 'HO2'' H . 0.000 ST6 H2 H . 0.000 ST6 HN3 H . 0.000 ST6 HM31 H . 0.000 ST6 HM32 H . 0.000 ST6 HN31 H . 0.000 ST6 HN32 H . 0.000 ST6 HN33 H . 0.000 ST6 HN4 H . 0.000 ST6 HM41 H . 0.000 ST6 HM42 H . 0.000 ST6 HM43 H . 0.000 ST6 H5 H . 0.000 ST6 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ST6 'C'' C1 single ST6 'C'' 'O1'' double ST6 'C'' 'O2'' single ST6 'O2'' 'HO2'' single ST6 C1 C2 double ST6 C1 C6 single ST6 C2 C3 single ST6 C2 H2 single ST6 C3 C4 double ST6 C3 N3 single ST6 N3 'C3'' single ST6 N3 HN3 single ST6 'C3'' O3 double ST6 'C3'' CM3 single ST6 CM3 'N3'' single ST6 CM3 HM31 single ST6 CM3 HM32 single ST6 'N3'' HN31 single ST6 'N3'' HN32 single ST6 'N3'' HN33 single ST6 C4 C5 single ST6 C4 N4 single ST6 N4 'C4'' single ST6 N4 HN4 single ST6 'C4'' O4 double ST6 'C4'' CM4 single ST6 CM4 HM41 single ST6 CM4 HM42 single ST6 CM4 HM43 single ST6 C5 C6 double ST6 C5 H5 single ST6 C6 H6 single # data_comp_STB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STB C1 C . 0.000 STB C2 C . 0.000 STB C3 C . 0.000 STB C4 C . 0.000 STB C5 C . 0.000 STB C6 C . 0.000 STB C7 C . 0.000 STB O7 O . 0.000 STB N N . 0.000 STB 'C1'' C . 0.000 STB 'C2'' C . 0.000 STB 'C3'' C . 0.000 STB 'C4'' C . 0.000 STB 'N5'' N . 0.000 STB 'C6'' C . 0.000 STB 'S7'' S . 0.000 STB S S . 0.000 STB O1S O . 0.000 STB O2S O . 0.000 STB N3S N . 0.000 STB H2 H . 0.000 STB H3 H . 0.000 STB H5 H . 0.000 STB H6 H . 0.000 STB HN H . 0.000 STB 'H1'1' H . 0.000 STB 'H1'2' H . 0.000 STB 'H2'1' H . 0.000 STB 'H2'2' H . 0.000 STB 'H3'1' H . 0.000 STB 'H3'2' H . 0.000 STB 'H4'1' H . 0.000 STB 'H4'2' H . 0.000 STB HN5 H . 0.000 STB 'H6'1' H . 0.000 STB 'H6'2' H . 0.000 STB HS7 H . 0.000 STB HN31 H . 0.000 STB HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STB C1 C2 double STB C1 C6 single STB C1 C7 single STB C2 C3 single STB C2 H2 single STB C3 C4 double STB C3 H3 single STB C4 C5 single STB C4 S single STB C5 C6 double STB C5 H5 single STB C6 H6 single STB C7 N single STB C7 O7 double STB N 'C1'' single STB N HN single STB 'C1'' 'C2'' single STB 'C1'' 'H1'1' single STB 'C1'' 'H1'2' single STB 'C2'' 'C3'' single STB 'C2'' 'H2'1' single STB 'C2'' 'H2'2' single STB 'C3'' 'C4'' single STB 'C3'' 'H3'1' single STB 'C3'' 'H3'2' single STB 'C4'' 'N5'' single STB 'C4'' 'H4'1' single STB 'C4'' 'H4'2' single STB 'N5'' 'C6'' single STB 'N5'' HN5 single STB 'C6'' 'S7'' single STB 'C6'' 'H6'1' single STB 'C6'' 'H6'2' single STB 'S7'' HS7 single STB S O1S double STB S O2S double STB S N3S single STB N3S HN31 single STB N3S HN32 single # data_comp_STE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STE C1 C . 0.000 STE O1 O . 0.000 STE O2 O . 0.000 STE C2 C . 0.000 STE C3 C . 0.000 STE C4 C . 0.000 STE C5 C . 0.000 STE C6 C . 0.000 STE C7 C . 0.000 STE C8 C . 0.000 STE C9 C . 0.000 STE C10 C . 0.000 STE C11 C . 0.000 STE C12 C . 0.000 STE C13 C . 0.000 STE C14 C . 0.000 STE C15 C . 0.000 STE C16 C . 0.000 STE C17 C . 0.000 STE C18 C . 0.000 STE HO2 H . 0.000 STE H21 H . 0.000 STE H22 H . 0.000 STE H31 H . 0.000 STE H32 H . 0.000 STE H41 H . 0.000 STE H42 H . 0.000 STE H51 H . 0.000 STE H52 H . 0.000 STE H61 H . 0.000 STE H62 H . 0.000 STE H71 H . 0.000 STE H72 H . 0.000 STE H81 H . 0.000 STE H82 H . 0.000 STE H91 H . 0.000 STE H92 H . 0.000 STE H101 H . 0.000 STE H102 H . 0.000 STE H111 H . 0.000 STE H112 H . 0.000 STE H121 H . 0.000 STE H122 H . 0.000 STE H131 H . 0.000 STE H132 H . 0.000 STE H141 H . 0.000 STE H142 H . 0.000 STE H151 H . 0.000 STE H152 H . 0.000 STE H161 H . 0.000 STE H162 H . 0.000 STE H171 H . 0.000 STE H172 H . 0.000 STE H181 H . 0.000 STE H182 H . 0.000 STE H183 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STE C1 C2 single STE C1 O1 double STE C1 O2 single STE O2 HO2 single STE C2 C3 single STE C2 H21 single STE C2 H22 single STE C3 C4 single STE C3 H31 single STE C3 H32 single STE C4 C5 single STE C4 H41 single STE C4 H42 single STE C5 C6 single STE C5 H51 single STE C5 H52 single STE C6 C7 single STE C6 H61 single STE C6 H62 single STE C7 C8 single STE C7 H71 single STE C7 H72 single STE C8 C9 single STE C8 H81 single STE C8 H82 single STE C9 C10 single STE C9 H91 single STE C9 H92 single STE C10 C11 single STE C10 H101 single STE C10 H102 single STE C11 C12 single STE C11 H111 single STE C11 H112 single STE C12 C13 single STE C12 H121 single STE C12 H122 single STE C13 C14 single STE C13 H131 single STE C13 H132 single STE C14 C15 single STE C14 H141 single STE C14 H142 single STE C15 C16 single STE C15 H151 single STE C15 H152 single STE C16 C17 single STE C16 H161 single STE C16 H162 single STE C17 C18 single STE C17 H171 single STE C17 H172 single STE C18 H181 single STE C18 H182 single STE C18 H183 single # data_comp_STG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STG C1 C . 0.000 STG C2 C . 0.000 STG C3 C . 0.000 STG C4 C . 0.000 STG C5 C . 0.000 STG C6 C . 0.000 STG C7 C . 0.000 STG C8 C . 0.000 STG C9 C . 0.000 STG C10 C . 0.000 STG C11 C . 0.000 STG C12 C . 0.000 STG C13 C . 0.000 STG C14 C . 0.000 STG C15 C . 0.000 STG C16 C . 0.000 STG C17 C . 0.000 STG C18 C . 0.000 STG O19 O . 0.000 STG O20 O . 0.000 STG C21 C . 0.000 STG C22 C . 0.000 STG C23 C . 0.000 STG C24 C . 0.000 STG C25 C . 0.000 STG C26 C . 0.000 STG O27 O . 0.000 STG O28 O . 0.000 STG O29 O . 0.000 STG O30 O . 0.000 STG O31 O . 0.000 STG O32 O . 0.000 STG O33 O . 0.000 STG H1 H . 0.000 STG H2 H . 0.000 STG H4 H . 0.000 STG H61 H . 0.000 STG H62 H . 0.000 STG H71 H . 0.000 STG H72 H . 0.000 STG H8 H . 0.000 STG H9 H . 0.000 STG H111 H . 0.000 STG H112 H . 0.000 STG H121 H . 0.000 STG H122 H . 0.000 STG H14 H . 0.000 STG H151 H . 0.000 STG H152 H . 0.000 STG H16 H . 0.000 STG H17 H . 0.000 STG H181 H . 0.000 STG H182 H . 0.000 STG H183 H . 0.000 STG HO1 H . 0.000 STG H21 H . 0.000 STG H22 H . 0.000 STG H23 H . 0.000 STG H24 H . 0.000 STG H25 H . 0.000 STG HO8 H . 0.000 STG HO9 H . 0.000 STG HO3 H . 0.000 STG HO2 H . 0.000 STG HO0 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STG C1 C2 double STG C1 C10 single STG C1 H1 single STG C2 C3 single STG C2 H2 single STG C3 C4 double STG C3 O20 single STG C4 C5 single STG C4 H4 single STG C5 C6 single STG C5 C10 double STG C6 C7 single STG C6 H61 single STG C6 H62 single STG C7 C8 single STG C7 H71 single STG C7 H72 single STG C8 C9 single STG C8 C14 single STG C8 H8 single STG C9 C10 single STG C9 C11 single STG C9 H9 single STG C11 C12 single STG C11 H111 single STG C11 H112 single STG C12 C13 single STG C12 H121 single STG C12 H122 single STG C13 C14 single STG C13 C17 single STG C13 C18 single STG C14 C15 single STG C14 H14 single STG C15 C16 single STG C15 H151 single STG C15 H152 single STG C16 C17 single STG C16 O33 single STG C16 H16 single STG C17 O19 single STG C17 H17 single STG C18 H181 single STG C18 H182 single STG C18 H183 single STG O19 HO1 single STG O20 C21 single STG C21 C22 single STG C21 O27 single STG C21 H21 single STG C22 C23 single STG C22 O28 single STG C22 H22 single STG C23 C24 single STG C23 O29 single STG C23 H23 single STG C24 C25 single STG C24 O30 single STG C24 H24 single STG C25 C26 single STG C25 O27 single STG C25 H25 single STG C26 O31 double STG C26 O32 single STG O28 HO8 single STG O29 HO9 single STG O30 HO3 single STG O32 HO2 single STG O33 HO0 single # data_comp_STL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STL C1 C . 0.000 STL C2 C . 0.000 STL C3 C . 0.000 STL C4 C . 0.000 STL C5 C . 0.000 STL C6 C . 0.000 STL C7 C . 0.000 STL C8 C . 0.000 STL C9 C . 0.000 STL C10 C . 0.000 STL C11 C . 0.000 STL C12 C . 0.000 STL C13 C . 0.000 STL C14 C . 0.000 STL O1 O . 0.000 STL O2 O . 0.000 STL O3 O . 0.000 STL HO1 H . 0.000 STL HO2 H . 0.000 STL HO3 H . 0.000 STL H2 H . 0.000 STL H4 H . 0.000 STL H6 H . 0.000 STL H7 H . 0.000 STL H8 H . 0.000 STL H10 H . 0.000 STL H11 H . 0.000 STL H13 H . 0.000 STL H14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STL C1 C2 double STL C1 C6 single STL C1 O3 single STL C2 C3 single STL C2 H2 single STL C3 C4 double STL C3 O2 single STL C4 C5 single STL C4 H4 single STL C5 C6 double STL C5 C7 single STL C6 H6 single STL C7 C8 double STL C7 H7 single STL C8 C9 single STL C8 H8 single STL C9 C10 double STL C9 C14 single STL C10 C11 single STL C10 H10 single STL C11 C12 double STL C11 H11 single STL C12 C13 single STL C12 O1 single STL C13 C14 double STL C13 H13 single STL C14 H14 single STL O1 HO1 single STL O2 HO2 single STL O3 HO3 single # data_comp_STO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STO C1 C . 0.000 STO C2 C . 0.000 STO C3 C . 0.000 STO C4 C . 0.000 STO C5 C . 0.000 STO N6 N . 0.000 STO C7 C . 0.000 STO C8 C . 0.000 STO N9 N . 0.000 STO C10 C . 0.000 STO C11 C . 0.000 STO C12 C . 0.000 STO C13 C . 0.000 STO C14 C . 0.000 STO C15 C . 0.000 STO C16 C . 0.000 STO C17 C . 0.000 STO C18 C . 0.000 STO N19 N . 0.000 STO C20 C . 0.000 STO C21 C . 0.000 STO C22 C . 0.000 STO C23 C . 0.000 STO C24 C . 0.000 STO C25 C . 0.000 STO C26 C . 0.000 STO C27 C . 0.000 STO C28 C . 0.000 STO O29 O . 0.000 STO O30 O . 0.000 STO N31 N . 0.000 STO C32 C . 0.000 STO O33 O . 0.000 STO C34 C . 0.000 STO C35 C . 0.000 STO H1 H . 0.000 STO H2 H . 0.000 STO H3 H . 0.000 STO H4 H . 0.000 STO H11 H . 0.000 STO H12 H . 0.000 STO H13 H . 0.000 STO H14 H . 0.000 STO HN9 H . 0.000 STO H201 H . 0.000 STO H202 H . 0.000 STO H25 H . 0.000 STO H26 H . 0.000 STO H271 H . 0.000 STO H272 H . 0.000 STO H28 H . 0.000 STO HN3 H . 0.000 STO H321 H . 0.000 STO H322 H . 0.000 STO H323 H . 0.000 STO H341 H . 0.000 STO H342 H . 0.000 STO H343 H . 0.000 STO H351 H . 0.000 STO H352 H . 0.000 STO H353 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STO C1 C2 double STO C1 C23 single STO C1 H1 single STO C2 C3 single STO C2 H2 single STO C3 C4 double STO C3 H3 single STO C4 C5 single STO C4 H4 single STO C5 N6 single STO C5 C23 double STO N6 C7 single STO N6 C24 single STO C7 C8 double STO C7 C22 single STO C8 N9 single STO C8 C16 single STO N9 C10 single STO N9 C28 single STO C10 C11 double STO C10 C15 single STO C11 C12 single STO C11 H11 single STO C12 C13 double STO C12 H12 single STO C13 C14 single STO C13 H13 single STO C14 C15 double STO C14 H14 single STO C15 C16 single STO C16 C17 double STO C17 C18 single STO C17 C21 single STO C18 N19 single STO C18 O30 double STO N19 C20 single STO N19 HN9 single STO C20 C21 single STO C20 H201 single STO C20 H202 single STO C21 C22 double STO C22 C23 single STO C24 C25 single STO C24 O29 single STO C24 C35 single STO C25 C26 single STO C25 O33 single STO C25 H25 single STO C26 C27 single STO C26 N31 single STO C26 H26 single STO C27 C28 single STO C27 H271 single STO C27 H272 single STO C28 O29 single STO C28 H28 single STO N31 C32 single STO N31 HN3 single STO C32 H321 single STO C32 H322 single STO C32 H323 single STO O33 C34 single STO C34 H341 single STO C34 H342 single STO C34 H343 single STO C35 H351 single STO C35 H352 single STO C35 H353 single # data_comp_STP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STP PG P . 0.000 STP O1G O . 0.000 STP O2G O . 0.000 STP O3G O . 0.000 STP PB P . 0.000 STP O1B O . 0.000 STP O2B O . 0.000 STP O3B O . 0.000 STP PA P . 0.000 STP S1A S . 0.000 STP O2A O . 0.000 STP O3A O . 0.000 STP O5* O . 0.000 STP C5* C . 0.000 STP C4* C . 0.000 STP O4* O . 0.000 STP C3* C . 0.000 STP O3* O . 0.000 STP C2* C . 0.000 STP C1* C . 0.000 STP N9 N . 0.000 STP C8 C . 0.000 STP N7 N . 0.000 STP C5 C . 0.000 STP C6 C . 0.000 STP N6 N . 0.000 STP N1 N . 0.000 STP C2 C . 0.000 STP N3 N . 0.000 STP C4 C . 0.000 STP H8 H . 0.000 STP H2 H . 0.000 STP HN61 H . 0.000 STP HN62 H . 0.000 STP H1* H . 0.000 STP H2*1 H . 0.000 STP H2*2 H . 0.000 STP H3* H . 0.000 STP HO3* H . 0.000 STP H4* H . 0.000 STP H5*1 H . 0.000 STP H5*2 H . 0.000 STP HOA2 H . 0.000 STP HOB2 H . 0.000 STP HOG2 H . 0.000 STP HOG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STP PG O3B single STP PG O1G double STP PG O2G single STP PG O3G single STP O2G HOG2 single STP O3G HOG3 single STP PB O1B double STP PB O2B single STP PB O3B single STP PB O3A single STP O2B HOB2 single STP PA S1A double STP PA O2A single STP PA O3A single STP PA O5* single STP O2A HOA2 single STP O5* C5* single STP C5* C4* single STP C5* H5*1 single STP C5* H5*2 single STP C4* O4* single STP C4* C3* single STP C4* H4* single STP O4* C1* single STP C3* O3* single STP C3* C2* single STP C3* H3* single STP O3* HO3* single STP C2* C1* single STP C2* H2*1 single STP C2* H2*2 single STP C1* N9 single STP C1* H1* single STP N9 C8 single STP N9 C4 single STP C8 N7 double STP C8 H8 single STP N7 C5 single STP C5 C6 single STP C5 C4 double STP C6 N6 single STP C6 N1 double STP N6 HN61 single STP N6 HN62 single STP N1 C2 single STP C2 N3 double STP C2 H2 single STP N3 C4 single # data_comp_STR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STR C1 C . 0.000 STR C2 C . 0.000 STR C3 C . 0.000 STR O3 O . 0.000 STR C4 C . 0.000 STR C5 C . 0.000 STR C6 C . 0.000 STR C7 C . 0.000 STR C8 C . 0.000 STR C9 C . 0.000 STR C10 C . 0.000 STR C11 C . 0.000 STR C12 C . 0.000 STR C13 C . 0.000 STR C14 C . 0.000 STR C15 C . 0.000 STR C16 C . 0.000 STR C17 C . 0.000 STR C18 C . 0.000 STR C19 C . 0.000 STR C20 C . 0.000 STR O20 O . 0.000 STR C21 C . 0.000 STR H11 H . 0.000 STR H12 H . 0.000 STR H21 H . 0.000 STR H22 H . 0.000 STR H4 H . 0.000 STR H61 H . 0.000 STR H62 H . 0.000 STR H71 H . 0.000 STR H72 H . 0.000 STR H8 H . 0.000 STR H9 H . 0.000 STR H111 H . 0.000 STR H112 H . 0.000 STR H121 H . 0.000 STR H122 H . 0.000 STR H14 H . 0.000 STR H151 H . 0.000 STR H152 H . 0.000 STR H161 H . 0.000 STR H162 H . 0.000 STR H17 H . 0.000 STR H181 H . 0.000 STR H182 H . 0.000 STR H183 H . 0.000 STR H191 H . 0.000 STR H192 H . 0.000 STR H193 H . 0.000 STR H211 H . 0.000 STR H212 H . 0.000 STR H213 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STR C1 C2 single STR C1 C10 single STR C1 H11 single STR C1 H12 single STR C2 C3 single STR C2 H21 single STR C2 H22 single STR C3 C4 single STR C3 O3 double STR C4 C5 double STR C4 H4 single STR C5 C6 single STR C5 C10 single STR C6 C7 single STR C6 H61 single STR C6 H62 single STR C7 C8 single STR C7 H71 single STR C7 H72 single STR C8 C9 single STR C8 C14 single STR C8 H8 single STR C9 C10 single STR C9 C11 single STR C9 H9 single STR C10 C19 single STR C11 C12 single STR C11 H111 single STR C11 H112 single STR C12 C13 single STR C12 H121 single STR C12 H122 single STR C13 C14 single STR C13 C17 single STR C13 C18 single STR C14 C15 single STR C14 H14 single STR C15 C16 single STR C15 H151 single STR C15 H152 single STR C16 C17 single STR C16 H161 single STR C16 H162 single STR C17 C20 single STR C17 H17 single STR C18 H181 single STR C18 H182 single STR C18 H183 single STR C19 H191 single STR C19 H192 single STR C19 H193 single STR C20 C21 single STR C20 O20 double STR C21 H211 single STR C21 H212 single STR C21 H213 single # data_comp_STU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STU O4 O . 0.000 STU C25 C . 0.000 STU C24 C . 0.000 STU C23 C . 0.000 STU C22 C . 0.000 STU C21 C . 0.000 STU C26 C . 0.000 STU N2 N . 0.000 STU C18 C . 0.000 STU C19 C . 0.000 STU C6 C . 0.000 STU C7 C . 0.000 STU C10 C . 0.000 STU C11 C . 0.000 STU C12 C . 0.000 STU C17 C . 0.000 STU C16 C . 0.000 STU C15 C . 0.000 STU C14 C . 0.000 STU C13 C . 0.000 STU C9 C . 0.000 STU N1 N . 0.000 STU C8 C . 0.000 STU O5 O . 0.000 STU C5 C . 0.000 STU C20 C . 0.000 STU C1 C . 0.000 STU C2 C . 0.000 STU C3 C . 0.000 STU C4 C . 0.000 STU N3 N . 0.000 STU O6 O . 0.000 STU C27 C . 0.000 STU N4 N . 0.000 STU C28 C . 0.000 STU H25 H . 0.000 STU H241 H . 0.000 STU H242 H . 0.000 STU H23 H . 0.000 STU H22 H . 0.000 STU H261 H . 0.000 STU H262 H . 0.000 STU H263 H . 0.000 STU H16 H . 0.000 STU H15 H . 0.000 STU H14 H . 0.000 STU H13 H . 0.000 STU H91 H . 0.000 STU H92 H . 0.000 STU HN1 H . 0.000 STU H1 H . 0.000 STU H2 H . 0.000 STU H3 H . 0.000 STU H4 H . 0.000 STU H271 H . 0.000 STU H272 H . 0.000 STU H273 H . 0.000 STU HN4 H . 0.000 STU H281 H . 0.000 STU H282 H . 0.000 STU H283 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STU O4 C25 single STU O4 C21 single STU C25 C24 single STU C25 N3 single STU C25 H25 single STU C24 C23 single STU C24 H241 single STU C24 H242 single STU C23 C22 single STU C23 N4 single STU C23 H23 single STU C22 C21 single STU C22 O6 single STU C22 H22 single STU C21 C26 single STU C21 N2 single STU C26 H261 single STU C26 H262 single STU C26 H263 single STU N2 C18 single STU N2 C17 single STU C18 C19 double STU C18 C11 single STU C19 C6 single STU C19 N3 single STU C6 C7 double STU C6 C5 single STU C7 C10 single STU C7 C8 single STU C10 C11 double STU C10 C9 single STU C11 C12 single STU C12 C17 double STU C12 C13 single STU C17 C16 single STU C16 C15 double STU C16 H16 single STU C15 C14 single STU C15 H15 single STU C14 C13 double STU C14 H14 single STU C13 H13 single STU C9 N1 single STU C9 H91 single STU C9 H92 single STU N1 C8 single STU N1 HN1 single STU C8 O5 double STU C5 C20 double STU C5 C4 single STU C20 C1 single STU C20 N3 single STU C1 C2 double STU C1 H1 single STU C2 C3 single STU C2 H2 single STU C3 C4 double STU C3 H3 single STU C4 H4 single STU O6 C27 single STU C27 H271 single STU C27 H272 single STU C27 H273 single STU N4 C28 single STU N4 HN4 single STU C28 H281 single STU C28 H282 single STU C28 H283 single # data_comp_STY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STY N N . 0.000 STY CA C . 0.000 STY CB C . 0.000 STY CG C . 0.000 STY CD1 C . 0.000 STY CE1 C . 0.000 STY CD2 C . 0.000 STY CE2 C . 0.000 STY CZ C . 0.000 STY OH O . 0.000 STY C C . 0.000 STY O O . 0.000 STY S S . 0.000 STY O2 O . 0.000 STY O3 O . 0.000 STY O4 O . 0.000 STY OXT O . 0.000 STY H H . 0.000 STY HN2 H . 0.000 STY HA H . 0.000 STY HB1 H . 0.000 STY HB2 H . 0.000 STY HD1 H . 0.000 STY HD2 H . 0.000 STY HE1 H . 0.000 STY HE2 H . 0.000 STY HO4 H . 0.000 STY HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type STY N CA single STY N H single STY N HN2 single STY CA CB single STY CA C single STY CA HA single STY CB CG single STY CB HB1 single STY CB HB2 single STY CG CD1 double STY CG CD2 single STY CD1 CE1 single STY CD1 HD1 single STY CE1 CZ double STY CE1 HE1 single STY CD2 CE2 double STY CD2 HD2 single STY CE2 CZ single STY CE2 HE2 single STY CZ OH single STY OH S single STY C O double STY C OXT single STY S O2 double STY S O3 double STY S O4 single STY O4 HO4 single STY OXT HXT single # data_comp_SU1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SU1 N1 N . 0.000 SU1 C2 C . 0.000 SU1 O2 O . 0.000 SU1 C3 C . 0.000 SU1 C4 C . 0.000 SU1 C5 C . 0.000 SU1 C6 C . 0.000 SU1 C7 C . 0.000 SU1 C8 C . 0.000 SU1 C9 C . 0.000 SU1 C10 C . 0.000 SU1 'N1'' N . 0.000 SU1 'C2'' C . 0.000 SU1 'C3'' C . 0.000 SU1 'C4'' C . 0.000 SU1 'C5'' C . 0.000 SU1 C11 C . 0.000 SU1 C12 C . 0.000 SU1 C13 C . 0.000 SU1 C14 C . 0.000 SU1 O3 O . 0.000 SU1 O4 O . 0.000 SU1 HN1 H . 0.000 SU1 H3 H . 0.000 SU1 H4 H . 0.000 SU1 H5 H . 0.000 SU1 H6 H . 0.000 SU1 H7 H . 0.000 SU1 H101 H . 0.000 SU1 H102 H . 0.000 SU1 'HN1'' H . 0.000 SU1 'H2'' H . 0.000 SU1 'H3'' H . 0.000 SU1 'H4'' H . 0.000 SU1 'H5'1' H . 0.000 SU1 'H5'2' H . 0.000 SU1 H111 H . 0.000 SU1 H112 H . 0.000 SU1 H113 H . 0.000 SU1 H121 H . 0.000 SU1 H122 H . 0.000 SU1 H131 H . 0.000 SU1 H132 H . 0.000 SU1 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SU1 N1 C2 single SU1 N1 C8 single SU1 N1 HN1 single SU1 C2 C3 single SU1 C2 O2 double SU1 C3 C9 single SU1 C3 C10 single SU1 C3 H3 single SU1 C4 C9 double SU1 C4 C5 single SU1 C4 H4 single SU1 C5 C6 double SU1 C5 H5 single SU1 C6 C7 single SU1 C6 H6 single SU1 C7 C8 double SU1 C7 H7 single SU1 C8 C9 single SU1 C10 'C2'' single SU1 C10 H101 single SU1 C10 H102 single SU1 'N1'' 'C2'' single SU1 'N1'' 'C5'' single SU1 'N1'' 'HN1'' single SU1 'C2'' 'C3'' single SU1 'C2'' 'H2'' single SU1 'C3'' 'C4'' single SU1 'C3'' C12 single SU1 'C3'' 'H3'' single SU1 'C4'' 'C5'' single SU1 'C4'' C11 single SU1 'C4'' 'H4'' single SU1 'C5'' 'H5'1' single SU1 'C5'' 'H5'2' single SU1 C11 H111 single SU1 C11 H112 single SU1 C11 H113 single SU1 C12 C13 single SU1 C12 H121 single SU1 C12 H122 single SU1 C13 C14 single SU1 C13 H131 single SU1 C13 H132 single SU1 C14 O3 double SU1 C14 O4 single SU1 O4 HO4 single # data_comp_SU2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SU2 N1 N . 0.000 SU2 C2 C . 0.000 SU2 O2 O . 0.000 SU2 C3 C . 0.000 SU2 C4 C . 0.000 SU2 C5 C . 0.000 SU2 C6 C . 0.000 SU2 C7 C . 0.000 SU2 C8 C . 0.000 SU2 C9 C . 0.000 SU2 C10 C . 0.000 SU2 'C1'' C . 0.000 SU2 'C2'' C . 0.000 SU2 'C3'' C . 0.000 SU2 'C4'' C . 0.000 SU2 'C5'' C . 0.000 SU2 'C6'' C . 0.000 SU2 N1* N . 0.000 SU2 C11 C . 0.000 SU2 O3 O . 0.000 SU2 C2* C . 0.000 SU2 C3* C . 0.000 SU2 N4* N . 0.000 SU2 C5* C . 0.000 SU2 C6* C . 0.000 SU2 HN1 H . 0.000 SU2 H3 H . 0.000 SU2 H4 H . 0.000 SU2 H5 H . 0.000 SU2 H6 H . 0.000 SU2 H7 H . 0.000 SU2 H101 H . 0.000 SU2 H102 H . 0.000 SU2 'H2'' H . 0.000 SU2 'H3'' H . 0.000 SU2 'H5'' H . 0.000 SU2 'H6'' H . 0.000 SU2 H11 H . 0.000 SU2 H2*1 H . 0.000 SU2 H2*2 H . 0.000 SU2 H3*1 H . 0.000 SU2 H3*2 H . 0.000 SU2 H5*1 H . 0.000 SU2 H5*2 H . 0.000 SU2 H6*1 H . 0.000 SU2 H6*2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SU2 N1 C2 single SU2 N1 C8 single SU2 N1 HN1 single SU2 C2 C3 single SU2 C2 O2 double SU2 C3 C9 single SU2 C3 C10 single SU2 C3 H3 single SU2 C4 C5 double SU2 C4 C9 single SU2 C4 H4 single SU2 C5 C6 single SU2 C5 H5 single SU2 C6 C7 double SU2 C6 H6 single SU2 C7 C8 single SU2 C7 H7 single SU2 C8 C9 double SU2 C10 'C1'' single SU2 C10 H101 single SU2 C10 H102 single SU2 'C1'' 'C2'' double SU2 'C1'' 'C6'' single SU2 'C2'' 'C3'' single SU2 'C2'' 'H2'' single SU2 'C3'' 'C4'' double SU2 'C3'' 'H3'' single SU2 'C4'' 'C5'' single SU2 'C4'' N4* single SU2 'C5'' 'C6'' double SU2 'C5'' 'H5'' single SU2 'C6'' 'H6'' single SU2 N1* C2* single SU2 N1* C6* single SU2 N1* C11 single SU2 C11 O3 double SU2 C11 H11 single SU2 C2* C3* single SU2 C2* H2*1 single SU2 C2* H2*2 single SU2 C3* N4* single SU2 C3* H3*1 single SU2 C3* H3*2 single SU2 N4* C5* single SU2 C5* C6* single SU2 C5* H5*1 single SU2 C5* H5*2 single SU2 C6* H6*1 single SU2 C6* H6*2 single # data_comp_SVA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SVA N N . 0.000 SVA CA C . 0.000 SVA CB C . 0.000 SVA OG O . 0.000 SVA C C . 0.000 SVA O O . 0.000 SVA V V . 0.000 SVA O1 O . -1.000 SVA O2 O . -1.000 SVA O3 O . -1.000 SVA O4 O . 0.000 SVA OXT O . 0.000 SVA H H . 0.000 SVA HN2 H . 0.000 SVA HA H . 0.000 SVA HB1 H . 0.000 SVA HB2 H . 0.000 SVA HO4 H . 0.000 SVA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SVA N CA single SVA N H single SVA N HN2 single SVA CA CB single SVA CA C single SVA CA HA single SVA CB OG single SVA CB HB1 single SVA CB HB2 single SVA OG V single SVA C O double SVA C OXT single SVA V O1 single SVA V O2 single SVA V O3 single SVA V O4 single SVA O4 HO4 single SVA OXT HXT single # data_comp_SX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SX S S . 0.000 SX O O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type SX S O double # data_comp_T16 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T16 BR1 BR . 0.000 T16 BR2 BR . 0.000 T16 C1 C . 0.000 T16 C2 C . 0.000 T16 C3 C . 0.000 T16 C4 C . 0.000 T16 B B . 0.000 T16 O1A O . 0.000 T16 O1B O . 0.000 T16 N5 N . 0.000 T16 O6 O . 0.000 T16 C6 C . 0.000 T16 C7 C . 0.000 T16 C7A C . 0.000 T16 C7B C . 0.000 T16 C7C C . 0.000 T16 N8 N . 0.000 T16 O9 O . 0.000 T16 C9 C . 0.000 T16 C10 C . 0.000 T16 N12 N . 0.000 T16 C11 C . 0.000 T16 C21 C . 0.000 T16 C22 C . 0.000 T16 C23 C . 0.000 T16 C24 C . 0.000 T16 C25 C . 0.000 T16 C26 C . 0.000 T16 O13 O . 0.000 T16 C13 C . 0.000 T16 C14 C . 0.000 T16 C15 C . 0.000 T16 C16 C . 0.000 T16 C17 C . 0.000 T16 O17 O . 0.000 T16 H1 H . 0.000 T16 H21 H . 0.000 T16 H22 H . 0.000 T16 H31 H . 0.000 T16 H32 H . 0.000 T16 H4 H . 0.000 T16 AHO1 H . 0.000 T16 BHO1 H . 0.000 T16 HN5 H . 0.000 T16 H7 H . 0.000 T16 H7A1 H . 0.000 T16 H7A2 H . 0.000 T16 H7B1 H . 0.000 T16 H7B2 H . 0.000 T16 H7C1 H . 0.000 T16 H7C2 H . 0.000 T16 H10 H . 0.000 T16 HN2 H . 0.000 T16 H111 H . 0.000 T16 H112 H . 0.000 T16 H_22 H . 0.000 T16 H23 H . 0.000 T16 H24 H . 0.000 T16 H25 H . 0.000 T16 H26 H . 0.000 T16 H141 H . 0.000 T16 H142 H . 0.000 T16 H151 H . 0.000 T16 H152 H . 0.000 T16 H161 H . 0.000 T16 H162 H . 0.000 T16 H17 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T16 BR1 C1 single T16 BR2 C1 single T16 C1 C2 single T16 C1 H1 single T16 C2 C3 single T16 C2 H21 single T16 C2 H22 single T16 C3 C4 single T16 C3 H31 single T16 C3 H32 single T16 C4 B single T16 C4 N5 single T16 C4 H4 single T16 B O1A single T16 B O1B single T16 O1A AHO1 single T16 O1B BHO1 single T16 N5 C6 single T16 N5 HN5 single T16 O6 C6 double T16 C6 C7 single T16 C7 C7A single T16 C7 N8 single T16 C7 H7 single T16 C7A C7B single T16 C7A H7A1 single T16 C7A H7A2 single T16 C7B C7C single T16 C7B H7B1 single T16 C7B H7B2 single T16 C7C N8 single T16 C7C H7C1 single T16 C7C H7C2 single T16 N8 C9 single T16 O9 C9 double T16 C9 C10 single T16 C10 N12 single T16 C10 C11 single T16 C10 H10 single T16 N12 C13 single T16 N12 HN2 single T16 C11 C21 single T16 C11 H111 single T16 C11 H112 single T16 C21 C22 double T16 C21 C26 single T16 C22 C23 single T16 C22 H_22 single T16 C23 C24 double T16 C23 H23 single T16 C24 C25 single T16 C24 H24 single T16 C25 C26 double T16 C25 H25 single T16 C26 H26 single T16 O13 C13 double T16 C13 C14 single T16 C14 C15 single T16 C14 H141 single T16 C14 H142 single T16 C15 C16 single T16 C15 H151 single T16 C15 H152 single T16 C16 C17 single T16 C16 H161 single T16 C16 H162 single T16 C17 O17 double T16 C17 H17 single # data_comp_T19 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T19 C1 C . 0.000 T19 C2 C . 0.000 T19 C3 C . 0.000 T19 C4 C . 0.000 T19 B B . 0.000 T19 O1A O . 0.000 T19 O1B O . 0.000 T19 N5 N . 0.000 T19 O6 O . 0.000 T19 C6 C . 0.000 T19 C7 C . 0.000 T19 C7A C . 0.000 T19 C7B C . 0.000 T19 C7C C . 0.000 T19 N8 N . 0.000 T19 C9 C . 0.000 T19 O9 O . 0.000 T19 C10 C . 0.000 T19 C11 C . 0.000 T19 C21 C . 0.000 T19 C22 C . 0.000 T19 C23 C . 0.000 T19 C24 C . 0.000 T19 C25 C . 0.000 T19 C26 C . 0.000 T19 C31 C . 0.000 T19 C32 C . 0.000 T19 C33 C . 0.000 T19 C34 C . 0.000 T19 C35 C . 0.000 T19 C36 C . 0.000 T19 N12 N . 0.000 T19 O13 O . 0.000 T19 C13 C . 0.000 T19 O14 O . 0.000 T19 C15 C . 0.000 T19 C41 C . 0.000 T19 C42 C . 0.000 T19 C43 C . 0.000 T19 C44 C . 0.000 T19 C45 C . 0.000 T19 C46 C . 0.000 T19 H11 H . 0.000 T19 H12 H . 0.000 T19 H13 H . 0.000 T19 H21 H . 0.000 T19 H22 H . 0.000 T19 H23 H . 0.000 T19 H3 H . 0.000 T19 H4 H . 0.000 T19 HOA H . 0.000 T19 HOB H . 0.000 T19 HN5 H . 0.000 T19 H7A H . 0.000 T19 H7B H . 0.000 T19 H7C H . 0.000 T19 H10 H . 0.000 T19 H_11 H . 0.000 T19 H_22 H . 0.000 T19 H_23 H . 0.000 T19 H24 H . 0.000 T19 H25 H . 0.000 T19 H26 H . 0.000 T19 H32 H . 0.000 T19 H33 H . 0.000 T19 H34 H . 0.000 T19 H35 H . 0.000 T19 H36 H . 0.000 T19 HN2 H . 0.000 T19 H151 H . 0.000 T19 H152 H . 0.000 T19 H42 H . 0.000 T19 H43 H . 0.000 T19 H44 H . 0.000 T19 H45 H . 0.000 T19 H46 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T19 C1 C3 single T19 C1 H11 single T19 C1 H12 single T19 C1 H13 single T19 C2 C3 single T19 C2 H21 single T19 C2 H22 single T19 C2 H23 single T19 C3 C4 single T19 C3 H3 single T19 C4 N5 single T19 C4 B single T19 C4 H4 single T19 B O1B single T19 B O1A single T19 O1A HOA single T19 O1B HOB single T19 N5 C6 single T19 N5 HN5 single T19 O6 C6 double T19 C6 C7 single T19 C7 C7A double T19 C7 N8 single T19 C7A C7B single T19 C7A H7A single T19 C7B C7C double T19 C7B H7B single T19 C7C N8 single T19 C7C H7C single T19 N8 C9 single T19 C9 O9 double T19 C9 C10 single T19 C10 C11 single T19 C10 N12 single T19 C10 H10 single T19 C11 C21 single T19 C11 C31 single T19 C11 H_11 single T19 C21 C22 double T19 C21 C26 single T19 C22 C23 single T19 C22 H_22 single T19 C23 C24 double T19 C23 H_23 single T19 C24 C25 single T19 C24 H24 single T19 C25 C26 double T19 C25 H25 single T19 C26 H26 single T19 C31 C32 double T19 C31 C36 single T19 C32 C33 single T19 C32 H32 single T19 C33 C34 double T19 C33 H33 single T19 C34 C35 single T19 C34 H34 single T19 C35 C36 double T19 C35 H35 single T19 C36 H36 single T19 N12 C13 single T19 N12 HN2 single T19 O13 C13 double T19 C13 O14 single T19 O14 C15 single T19 C15 C41 single T19 C15 H151 single T19 C15 H152 single T19 C41 C42 double T19 C41 C46 single T19 C42 C43 single T19 C42 H42 single T19 C43 C44 double T19 C43 H43 single T19 C44 C45 single T19 C44 H44 single T19 C45 C46 double T19 C45 H45 single T19 C46 H46 single # data_comp_T29 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T29 N1A N . 0.000 T29 N1B N . 0.000 T29 C1 C . 0.000 T29 S2 S . 0.000 T29 C3 C . 0.000 T29 C4 C . 0.000 T29 C5 C . 0.000 T29 C6 C . 0.000 T29 B B . 0.000 T29 O1A O . 0.000 T29 O1B O . 0.000 T29 N7 N . 0.000 T29 C8 C . 0.000 T29 O8 O . 0.000 T29 C9 C . 0.000 T29 C9A C . 0.000 T29 C9B C . 0.000 T29 C9C C . 0.000 T29 N10 N . 0.000 T29 C11 C . 0.000 T29 O11 O . 0.000 T29 C12 C . 0.000 T29 C13 C . 0.000 T29 C21 C . 0.000 T29 C22 C . 0.000 T29 C23 C . 0.000 T29 C24 C . 0.000 T29 C25 C . 0.000 T29 C26 C . 0.000 T29 N14 N . 0.000 T29 C15 C . 0.000 T29 O15 O . 0.000 T29 C16 C . 0.000 T29 C17 C . 0.000 T29 HN1 H . 0.000 T29 HN11 H . 0.000 T29 HN12 H . 0.000 T29 H31 H . 0.000 T29 H32 H . 0.000 T29 H41 H . 0.000 T29 H42 H . 0.000 T29 H51 H . 0.000 T29 H52 H . 0.000 T29 H6 H . 0.000 T29 AHO1 H . 0.000 T29 BHO1 H . 0.000 T29 HN7 H . 0.000 T29 H9 H . 0.000 T29 H9A1 H . 0.000 T29 H9A2 H . 0.000 T29 H9B1 H . 0.000 T29 H9B2 H . 0.000 T29 H9C1 H . 0.000 T29 H9C2 H . 0.000 T29 H12 H . 0.000 T29 H131 H . 0.000 T29 H132 H . 0.000 T29 H22 H . 0.000 T29 H23 H . 0.000 T29 H24 H . 0.000 T29 H25 H . 0.000 T29 H26 H . 0.000 T29 HN4 H . 0.000 T29 H161 H . 0.000 T29 H162 H . 0.000 T29 H171 H . 0.000 T29 H172 H . 0.000 T29 H173 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T29 N1A C1 double T29 N1A HN1 single T29 N1B C1 single T29 N1B HN11 single T29 N1B HN12 single T29 C1 S2 single T29 S2 C3 single T29 C3 C4 single T29 C3 H31 single T29 C3 H32 single T29 C4 C5 single T29 C4 H41 single T29 C4 H42 single T29 C5 C6 single T29 C5 H51 single T29 C5 H52 single T29 C6 B single T29 C6 N7 single T29 C6 H6 single T29 B O1A single T29 B O1B single T29 O1A AHO1 single T29 O1B BHO1 single T29 N7 C8 single T29 N7 HN7 single T29 C8 O8 double T29 C8 C9 single T29 C9 C9A single T29 C9 N10 single T29 C9 H9 single T29 C9A C9B single T29 C9A H9A1 single T29 C9A H9A2 single T29 C9B C9C single T29 C9B H9B1 single T29 C9B H9B2 single T29 C9C N10 single T29 C9C H9C1 single T29 C9C H9C2 single T29 N10 C11 single T29 C11 O11 double T29 C11 C12 single T29 C12 C13 single T29 C12 N14 single T29 C12 H12 single T29 C13 C21 single T29 C13 H131 single T29 C13 H132 single T29 C21 C22 double T29 C21 C26 single T29 C22 C23 single T29 C22 H22 single T29 C23 C24 double T29 C23 H23 single T29 C24 C25 single T29 C24 H24 single T29 C25 C26 double T29 C25 H25 single T29 C26 H26 single T29 N14 C15 single T29 N14 HN4 single T29 C15 O15 double T29 C15 C16 single T29 C16 C17 single T29 C16 H161 single T29 C16 H162 single T29 C17 H171 single T29 C17 H172 single T29 C17 H173 single # data_comp_T3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T3 C1 C . 0.000 T3 C2 C . 0.000 T3 C3 C . 0.000 T3 C4 C . 0.000 T3 C5 C . 0.000 T3 C6 C . 0.000 T3 C7 C . 0.000 T3 C8 C . 0.000 T3 C9 C . 0.000 T3 C10 C . 0.000 T3 C11 C . 0.000 T3 C12 C . 0.000 T3 C13 C . 0.000 T3 C15 C . 0.000 T3 C17 C . 0.000 T3 I1 I . 0.000 T3 I2 I . 0.000 T3 I3 I . 0.000 T3 N1 N . 0.000 T3 O1 O . 0.000 T3 O2 O . 0.000 T3 O3 O . 0.000 T3 O4 O . 0.000 T3 HO3 H . 0.000 T3 HN11 H . 0.000 T3 HN12 H . 0.000 T3 HC15 H . 0.000 T3 C131 H . 0.000 T3 C132 H . 0.000 T3 HC3 H . 0.000 T3 HC11 H . 0.000 T3 HC12 H . 0.000 T3 HC10 H . 0.000 T3 HC4 H . 0.000 T3 HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T3 C1 C3 double T3 C1 C11 single T3 C1 C13 single T3 C2 C4 double T3 C2 C12 single T3 C2 O2 single T3 C3 C5 single T3 C3 HC3 single T3 C4 C6 single T3 C4 HC4 single T3 C5 C7 double T3 C5 I1 single T3 C6 C8 double T3 C6 I2 single T3 C7 C9 single T3 C7 O2 single T3 C8 C10 single T3 C8 O1 single T3 C9 C11 double T3 C9 I3 single T3 C10 C12 double T3 C10 HC10 single T3 C11 HC11 single T3 C12 HC12 single T3 C13 C15 single T3 C13 C131 single T3 C13 C132 single T3 C15 C17 single T3 C15 N1 single T3 C15 HC15 single T3 C17 O3 single T3 C17 O4 double T3 N1 HN11 single T3 N1 HN12 single T3 O1 HO1 single T3 O3 HO3 single # data_comp_T33 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T33 C1 C . 0.000 T33 C2 C . 0.000 T33 C3 C . 0.000 T33 I3 I . 0.000 T33 C4 C . 0.000 T33 O4 O . 0.000 T33 C5 C . 0.000 T33 C6 C . 0.000 T33 C7 C . 0.000 T33 C8 C . 0.000 T33 N8 N . 0.000 T33 C9 C . 0.000 T33 O9 O . 0.000 T33 O10 O . 0.000 T33 'C1'' C . 0.000 T33 'C2'' C . 0.000 T33 'C3'' C . 0.000 T33 'I3'' I . 0.000 T33 'C4'' C . 0.000 T33 'O4'' O . 0.000 T33 'C5'' C . 0.000 T33 'C6'' C . 0.000 T33 H2 H . 0.000 T33 H5 H . 0.000 T33 H6 H . 0.000 T33 H71 H . 0.000 T33 H72 H . 0.000 T33 H8 H . 0.000 T33 HN81 H . 0.000 T33 HN82 H . 0.000 T33 HO1 H . 0.000 T33 'H2'' H . 0.000 T33 'H5'' H . 0.000 T33 'H6'' H . 0.000 T33 'HO'4' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T33 C1 C2 double T33 C1 C6 single T33 C1 C7 single T33 C2 C3 single T33 C2 H2 single T33 C3 C4 double T33 C3 I3 single T33 C4 C5 single T33 C4 O4 single T33 O4 'C1'' single T33 C5 C6 double T33 C5 H5 single T33 C6 H6 single T33 C7 C8 single T33 C7 H71 single T33 C7 H72 single T33 C8 C9 single T33 C8 N8 single T33 C8 H8 single T33 N8 HN81 single T33 N8 HN82 single T33 C9 O9 double T33 C9 O10 single T33 O10 HO1 single T33 'C1'' 'C2'' double T33 'C1'' 'C6'' single T33 'C2'' 'C3'' single T33 'C2'' 'H2'' single T33 'C3'' 'C4'' double T33 'C3'' 'I3'' single T33 'C4'' 'C5'' single T33 'C4'' 'O4'' single T33 'O4'' 'HO'4' single T33 'C5'' 'C6'' double T33 'C5'' 'H5'' single T33 'C6'' 'H6'' single # data_comp_T3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T3P P P . 0.000 T3P O1P O . 0.000 T3P O2P O . 0.000 T3P O3P O . 0.000 T3P O5* O . 0.000 T3P C5* C . 0.000 T3P C4* C . 0.000 T3P O4* O . 0.000 T3P C3* C . 0.000 T3P O3* O . 0.000 T3P C2* C . 0.000 T3P C1* C . 0.000 T3P N1 N . 0.000 T3P C2 C . 0.000 T3P O2 O . 0.000 T3P N3 N . 0.000 T3P C4 C . 0.000 T3P O4 O . 0.000 T3P C5 C . 0.000 T3P C5M C . 0.000 T3P C6 C . 0.000 T3P HOP2 H . 0.000 T3P HOP3 H . 0.000 T3P H5*1 H . 0.000 T3P H5*2 H . 0.000 T3P H5* H . 0.000 T3P H4* H . 0.000 T3P H3* H . 0.000 T3P H2*1 H . 0.000 T3P H2*2 H . 0.000 T3P H1* H . 0.000 T3P H3 H . 0.000 T3P H51 H . 0.000 T3P H52 H . 0.000 T3P H53 H . 0.000 T3P H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T3P P O1P double T3P P O2P single T3P P O3P single T3P P O3* single T3P O2P HOP2 single T3P O3P HOP3 single T3P O5* H5* single T3P O5* C5* single T3P C5* C4* single T3P C5* H5*1 single T3P C5* H5*2 single T3P C4* C3* single T3P C4* O4* single T3P C4* H4* single T3P O4* C1* single T3P C3* C2* single T3P C3* O3* single T3P C3* H3* single T3P C2* C1* single T3P C2* H2*1 single T3P C2* H2*2 single T3P C1* N1 single T3P C1* H1* single T3P N1 C2 single T3P N1 C6 single T3P C2 O2 double T3P C2 N3 single T3P N3 C4 single T3P N3 H3 single T3P C4 O4 double T3P C4 C5 single T3P C5 C6 double T3P C5 C5M single T3P C5M H51 single T3P C5M H52 single T3P C5M H53 single T3P C6 H6 single # data_comp_T42 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T42 C1 C . 0.000 T42 O2 O . 0.000 T42 C2 C . 0.000 T42 C3 C . 0.000 T42 C4 C . 0.000 T42 C5 C . 0.000 T42 B B . 0.000 T42 O1A O . 0.000 T42 O1B O . 0.000 T42 N6 N . 0.000 T42 C7 C . 0.000 T42 O7 O . 0.000 T42 C8 C . 0.000 T42 C8A C . 0.000 T42 C8B C . 0.000 T42 C8C C . 0.000 T42 N9 N . 0.000 T42 C10 C . 0.000 T42 O10 O . 0.000 T42 C11 C . 0.000 T42 C12 C . 0.000 T42 N13 N . 0.000 T42 C14 C . 0.000 T42 O14 O . 0.000 T42 C21 C . 0.000 T42 C22 C . 0.000 T42 C23 C . 0.000 T42 C24 C . 0.000 T42 C25 C . 0.000 T42 C26 C . 0.000 T42 C31 C . 0.000 T42 C32 C . 0.000 T42 C33 C . 0.000 T42 C34 C . 0.000 T42 C35 C . 0.000 T42 C36 C . 0.000 T42 N41 N . 0.000 T42 C42 C . 0.000 T42 C43 C . 0.000 T42 O44 O . 0.000 T42 C45 C . 0.000 T42 C46 C . 0.000 T42 H11 H . 0.000 T42 H12 H . 0.000 T42 H13 H . 0.000 T42 H21 H . 0.000 T42 H22 H . 0.000 T42 H31 H . 0.000 T42 H32 H . 0.000 T42 H41 H . 0.000 T42 H42 H . 0.000 T42 H5 H . 0.000 T42 HOA H . 0.000 T42 HOB H . 0.000 T42 HN6 H . 0.000 T42 HA8 H . 0.000 T42 HB8 H . 0.000 T42 HC8 H . 0.000 T42 H_11 H . 0.000 T42 H_12 H . 0.000 T42 HN3 H . 0.000 T42 H14 H . 0.000 T42 HO4 H . 0.000 T42 H_22 H . 0.000 T42 H23 H . 0.000 T42 H24 H . 0.000 T42 H25 H . 0.000 T42 H26 H . 0.000 T42 H_32 H . 0.000 T42 H33 H . 0.000 T42 H34 H . 0.000 T42 H35 H . 0.000 T42 H36 H . 0.000 T42 H421 H . 0.000 T42 H422 H . 0.000 T42 H431 H . 0.000 T42 H432 H . 0.000 T42 H451 H . 0.000 T42 H452 H . 0.000 T42 H461 H . 0.000 T42 H462 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T42 C1 O2 single T42 C1 H11 single T42 C1 H12 single T42 C1 H13 single T42 O2 C2 single T42 C2 C3 single T42 C2 H21 single T42 C2 H22 single T42 C3 C4 single T42 C3 H31 single T42 C3 H32 single T42 C4 C5 single T42 C4 H41 single T42 C4 H42 single T42 C5 N6 single T42 C5 B single T42 C5 H5 single T42 B O1A single T42 B O1B single T42 O1A HOA single T42 O1B HOB single T42 N6 C7 single T42 N6 HN6 single T42 C7 C8 single T42 C7 O7 double T42 C8 C8A double T42 C8 N9 single T42 C8A C8B single T42 C8A HA8 single T42 C8B C8C double T42 C8B HB8 single T42 C8C N9 single T42 C8C HC8 single T42 N9 C10 single T42 C10 C11 single T42 C10 O10 double T42 C11 C12 single T42 C11 N13 single T42 C11 H_11 single T42 C12 C21 single T42 C12 C31 single T42 C12 H_12 single T42 N13 C14 single T42 N13 HN3 single T42 C14 O14 single T42 C14 N41 single T42 C14 H14 single T42 O14 HO4 single T42 C21 C22 double T42 C21 C26 single T42 C22 C23 single T42 C22 H_22 single T42 C23 C24 double T42 C23 H23 single T42 C24 C25 single T42 C24 H24 single T42 C25 C26 double T42 C25 H25 single T42 C26 H26 single T42 C31 C32 double T42 C31 C36 single T42 C32 C33 single T42 C32 H_32 single T42 C33 C34 double T42 C33 H33 single T42 C34 C35 single T42 C34 H34 single T42 C35 C36 double T42 C35 H35 single T42 C36 H36 single T42 N41 C42 single T42 N41 C46 single T42 C42 C43 single T42 C42 H421 single T42 C42 H422 single T42 C43 O44 single T42 C43 H431 single T42 C43 H432 single T42 O44 C45 single T42 C45 C46 single T42 C45 H451 single T42 C45 H452 single T42 C46 H461 single T42 C46 H462 single # data_comp_T44 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T44 C1 C . 0.000 T44 C2 C . 0.000 T44 C3 C . 0.000 T44 C4 C . 0.000 T44 C5 C . 0.000 T44 C6 C . 0.000 T44 C7 C . 0.000 T44 C8 C . 0.000 T44 C9 C . 0.000 T44 'C1'' C . 0.000 T44 'C2'' C . 0.000 T44 'C3'' C . 0.000 T44 'C4'' C . 0.000 T44 'C5'' C . 0.000 T44 'C6'' C . 0.000 T44 N8 N . 0.000 T44 O4 O . 0.000 T44 'O4'' O . 0.000 T44 O9 O . 0.000 T44 O10 O . 0.000 T44 I3 I . 0.000 T44 'I3'' I . 0.000 T44 I5 I . 0.000 T44 'I5'' I . 0.000 T44 H2 H . 0.000 T44 H6 H . 0.000 T44 H71 H . 0.000 T44 H72 H . 0.000 T44 H8 H . 0.000 T44 'H2'' H . 0.000 T44 'H6'' H . 0.000 T44 HN81 H . 0.000 T44 HN82 H . 0.000 T44 'HO4'' H . 0.000 T44 HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T44 C1 C2 double T44 C1 C6 single T44 C1 C7 single T44 C2 C3 single T44 C2 H2 single T44 C3 C4 double T44 C3 I3 single T44 C4 C5 single T44 C4 O4 single T44 C5 C6 double T44 C5 I5 single T44 C6 H6 single T44 C7 C8 single T44 C7 H71 single T44 C7 H72 single T44 C8 C9 single T44 C8 N8 single T44 C8 H8 single T44 C9 O9 double T44 C9 O10 single T44 'C1'' 'C2'' double T44 'C1'' 'C6'' single T44 'C1'' O4 single T44 'C2'' 'C3'' single T44 'C2'' 'H2'' single T44 'C3'' 'C4'' double T44 'C3'' 'I3'' single T44 'C4'' 'C5'' single T44 'C4'' 'O4'' single T44 'C5'' 'C6'' double T44 'C5'' 'I5'' single T44 'C6'' 'H6'' single T44 N8 HN81 single T44 N8 HN82 single T44 'O4'' 'HO4'' single T44 O10 HO1 single # data_comp_T5A # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T5A BN1 N . 0.000 T5A BC6 C . 0.000 T5A BC2 C . 0.000 T5A BO2 O . 0.000 T5A BN3 N . 0.000 T5A BC4 C . 0.000 T5A BO4 O . 0.000 T5A BC5 C . 0.000 T5A BC7 C . 0.000 T5A BC5* C . 0.000 T5A BC4* C . 0.000 T5A BO4* O . 0.000 T5A BC1* C . 0.000 T5A BC2* C . 0.000 T5A BC3* C . 0.000 T5A BO3* O . 0.000 T5A PA P . 0.000 T5A O1A O . 0.000 T5A O2A O . 0.000 T5A BO5* O . 0.000 T5A O3A O . 0.000 T5A PB P . 0.000 T5A O1B O . 0.000 T5A O2B O . 0.000 T5A O3B O . 0.000 T5A PC P . 0.000 T5A O1C O . 0.000 T5A O2C O . 0.000 T5A O3C O . 0.000 T5A PD P . 0.000 T5A O1D O . 0.000 T5A O2D O . 0.000 T5A O3D O . 0.000 T5A PE P . 0.000 T5A O1E O . 0.000 T5A O2E O . 0.000 T5A AO5* O . 0.000 T5A AC5* C . 0.000 T5A AC4* C . 0.000 T5A AO4* O . 0.000 T5A AC1* C . 0.000 T5A AC2* C . 0.000 T5A AO2* O . 0.000 T5A AC3* C . 0.000 T5A AO3* O . 0.000 T5A AN9 N . 0.000 T5A AC4 C . 0.000 T5A AN3 N . 0.000 T5A AC2 C . 0.000 T5A AN1 N . 0.000 T5A AC6 C . 0.000 T5A AN6 N . 0.000 T5A AC5 C . 0.000 T5A AN7 N . 0.000 T5A AC8 C . 0.000 T5A HB6 H . 0.000 T5A HN3 H . 0.000 T5A HB71 H . 0.000 T5A HB72 H . 0.000 T5A HB73 H . 0.000 T5A HB51 H . 0.000 T5A HB52 H . 0.000 T5A HB4 H . 0.000 T5A HB1 H . 0.000 T5A HB21 H . 0.000 T5A HB22 H . 0.000 T5A HB3 H . 0.000 T5A HB*3 H . 0.000 T5A AHO1 H . 0.000 T5A BHO2 H . 0.000 T5A CHO2 H . 0.000 T5A DHO1 H . 0.000 T5A EHO1 H . 0.000 T5A HA51 H . 0.000 T5A HA52 H . 0.000 T5A HA4 H . 0.000 T5A HA1 H . 0.000 T5A HC2 H . 0.000 T5A HO2 H . 0.000 T5A HC3 H . 0.000 T5A HA3 H . 0.000 T5A HA2 H . 0.000 T5A HA61 H . 0.000 T5A HA62 H . 0.000 T5A HA8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T5A BN1 BC6 single T5A BN1 BC2 single T5A BN1 BC1* single T5A BC6 BC5 double T5A BC6 HB6 single T5A BC2 BO2 double T5A BC2 BN3 single T5A BN3 BC4 single T5A BN3 HN3 single T5A BC4 BO4 double T5A BC4 BC5 single T5A BC5 BC7 single T5A BC7 HB71 single T5A BC7 HB72 single T5A BC7 HB73 single T5A BC5* BC4* single T5A BC5* BO5* single T5A BC5* HB51 single T5A BC5* HB52 single T5A BC4* BO4* single T5A BC4* BC3* single T5A BC4* HB4 single T5A BO4* BC1* single T5A BC1* BC2* single T5A BC1* HB1 single T5A BC2* BC3* single T5A BC2* HB21 single T5A BC2* HB22 single T5A BC3* BO3* single T5A BC3* HB3 single T5A BO3* HB*3 single T5A PA O1A single T5A PA O2A double T5A PA BO5* single T5A PA O3A single T5A O1A AHO1 single T5A O3A PB single T5A PB O1B double T5A PB O2B single T5A PB O3B single T5A O2B BHO2 single T5A O3B PC single T5A PC O1C double T5A PC O2C single T5A PC O3C single T5A O2C CHO2 single T5A O3C PD single T5A PD O1D single T5A PD O2D double T5A PD O3D single T5A O1D DHO1 single T5A O3D PE single T5A PE O1E single T5A PE O2E double T5A PE AO5* single T5A O1E EHO1 single T5A AO5* AC5* single T5A AC5* AC4* single T5A AC5* HA51 single T5A AC5* HA52 single T5A AC4* AO4* single T5A AC4* AC3* single T5A AC4* HA4 single T5A AO4* AC1* single T5A AC1* AC2* single T5A AC1* AN9 single T5A AC1* HA1 single T5A AC2* AO2* single T5A AC2* AC3* single T5A AC2* HC2 single T5A AO2* HO2 single T5A AC3* AO3* single T5A AC3* HC3 single T5A AO3* HA3 single T5A AN9 AC4 single T5A AN9 AC8 single T5A AC4 AN3 single T5A AC4 AC5 double T5A AN3 AC2 double T5A AC2 AN1 single T5A AC2 HA2 single T5A AN1 AC6 double T5A AC6 AN6 single T5A AC6 AC5 single T5A AN6 HA61 single T5A AN6 HA62 single T5A AC5 AN7 single T5A AN7 AC8 double T5A AC8 HA8 single # data_comp_T6A # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T6A P P . 0.000 T6A O1P O . 0.000 T6A O2P O . 0.000 T6A O3P O . 0.000 T6A O5* O . 0.000 T6A C5* C . 0.000 T6A C4* C . 0.000 T6A O4* O . 0.000 T6A C3* C . 0.000 T6A O3* O . 0.000 T6A C2* C . 0.000 T6A O2* O . 0.000 T6A C1* C . 0.000 T6A N9 N . 0.000 T6A C8 C . 0.000 T6A N7 N . 0.000 T6A C5 C . 0.000 T6A C6 C . 0.000 T6A N6 N . 0.000 T6A N1 N . 0.000 T6A C2 C . 0.000 T6A N3 N . 0.000 T6A C4 C . 0.000 T6A C10 C . 0.000 T6A O10 O . 0.000 T6A N11 N . 0.000 T6A C12 C . 0.000 T6A C13 C . 0.000 T6A O13A O . 0.000 T6A O13B O . 0.000 T6A C14 C . 0.000 T6A O14 O . 0.000 T6A C15 C . 0.000 T6A HOP2 H . 0.000 T6A HOP3 H . 0.000 T6A H5*1 H . 0.000 T6A H5*2 H . 0.000 T6A H4* H . 0.000 T6A H3* H . 0.000 T6A HO3* H . 0.000 T6A H2* H . 0.000 T6A HO2* H . 0.000 T6A H1* H . 0.000 T6A H8 H . 0.000 T6A H2 H . 0.000 T6A HN6 H . 0.000 T6A HN1 H . 0.000 T6A H12 H . 0.000 T6A H13 H . 0.000 T6A H14 H . 0.000 T6A HO4 H . 0.000 T6A H151 H . 0.000 T6A H152 H . 0.000 T6A H153 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T6A P O1P double T6A P O2P single T6A P O3P single T6A P O5* single T6A O2P HOP2 single T6A O3P HOP3 single T6A O5* C5* single T6A C5* C4* single T6A C5* H5*1 single T6A C5* H5*2 single T6A C4* O4* single T6A C4* C3* single T6A C4* H4* single T6A O4* C1* single T6A C3* O3* single T6A C3* C2* single T6A C3* H3* single T6A O3* HO3* single T6A C2* O2* single T6A C2* C1* single T6A C2* H2* single T6A O2* HO2* single T6A C1* N9 single T6A C1* H1* single T6A N9 C8 single T6A N9 C4 single T6A C8 N7 double T6A C8 H8 single T6A N7 C5 single T6A C5 C6 single T6A C5 C4 double T6A C6 N6 single T6A C6 N1 double T6A N6 C10 single T6A N6 HN6 single T6A N1 C2 single T6A C2 N3 double T6A C2 H2 single T6A N3 C4 single T6A C10 O10 double T6A C10 N11 single T6A N11 C12 single T6A N11 HN1 single T6A C12 C13 single T6A C12 C14 single T6A C12 H12 single T6A C13 O13A double T6A C13 O13B single T6A O13B H13 single T6A C14 C15 single T6A C14 O14 single T6A C14 H14 single T6A O14 HO4 single T6A C15 H151 single T6A C15 H152 single T6A C15 H153 single # data_comp_T6P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T6P C1 C . 0.000 T6P C2 C . 0.000 T6P C3 C . 0.000 T6P C4 C . 0.000 T6P C5 C . 0.000 T6P C6 C . 0.000 T6P O1 O . 0.000 T6P O2 O . 0.000 T6P O3 O . 0.000 T6P O4 O . 0.000 T6P O5 O . 0.000 T6P O6 O . 0.000 T6P C1P C . 0.000 T6P C2P C . 0.000 T6P C3P C . 0.000 T6P C4P C . 0.000 T6P C5P C . 0.000 T6P C6P C . 0.000 T6P O2P O . 0.000 T6P O3P O . 0.000 T6P O4P O . 0.000 T6P O5P O . 0.000 T6P O6P O . 0.000 T6P P P . 0.000 T6P O7P O . 0.000 T6P O8P O . 0.000 T6P O9P O . 0.000 T6P HO6 H . 0.000 T6P HC61 H . 0.000 T6P HC62 H . 0.000 T6P HC5 H . 0.000 T6P HC4 H . 0.000 T6P HO4 H . 0.000 T6P HC3 H . 0.000 T6P HO3 H . 0.000 T6P HC2 H . 0.000 T6P HO2 H . 0.000 T6P HC1 H . 0.000 T6P HC1P H . 0.000 T6P HC2P H . 0.000 T6P HO2P H . 0.000 T6P HC3P H . 0.000 T6P HO3P H . 0.000 T6P HC4P H . 0.000 T6P HO4P H . 0.000 T6P HC5P H . 0.000 T6P C6P1 H . 0.000 T6P C6P2 H . 0.000 T6P HOP7 H . 0.000 T6P HOP8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T6P C1 C2 single T6P C1 O1 single T6P C1 O5 single T6P C1 HC1 single T6P C2 C3 single T6P C2 O2 single T6P C2 HC2 single T6P C3 C4 single T6P C3 O3 single T6P C3 HC3 single T6P C4 C5 single T6P C4 O4 single T6P C4 HC4 single T6P C5 C6 single T6P C5 O5 single T6P C5 HC5 single T6P C6 O6 single T6P C6 HC61 single T6P C6 HC62 single T6P O1 C1P single T6P O2 HO2 single T6P O3 HO3 single T6P O4 HO4 single T6P O6 HO6 single T6P C1P C2P single T6P C1P O5P single T6P C1P HC1P single T6P C2P C3P single T6P C2P O2P single T6P C2P HC2P single T6P C3P C4P single T6P C3P O3P single T6P C3P HC3P single T6P C4P C5P single T6P C4P O4P single T6P C4P HC4P single T6P C5P C6P single T6P C5P O5P single T6P C5P HC5P single T6P C6P O6P single T6P C6P C6P1 single T6P C6P C6P2 single T6P O2P HO2P single T6P O3P HO3P single T6P O4P HO4P single T6P O6P P single T6P P O7P single T6P P O8P single T6P P O9P double T6P O7P HOP7 single T6P O8P HOP8 single # data_comp_T80 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge T80 C1 C . 0.000 T80 O2 O . 0.000 T80 C3 C . 0.000 T80 C4 C . 0.000 T80 O5 O . 0.000 T80 C6 C . 0.000 T80 C7 C . 0.000 T80 O8 O . 0.000 T80 C9 C . 0.000 T80 C10 C . 0.000 T80 O11 O . 0.000 T80 C12 C . 0.000 T80 C13 C . 0.000 T80 O14 O . 0.000 T80 C15 C . 0.000 T80 C16 C . 0.000 T80 O17 O . 0.000 T80 C18 C . 0.000 T80 O19 O . 0.000 T80 C20 C . 0.000 T80 C21 C . 0.000 T80 C22 C . 0.000 T80 C23 C . 0.000 T80 C24 C . 0.000 T80 C25 C . 0.000 T80 C26 C . 0.000 T80 C27 C . 0.000 T80 C28 C . 0.000 T80 C29 C . 0.000 T80 C30 C . 0.000 T80 C31 C . 0.000 T80 C32 C . 0.000 T80 C33 C . 0.000 T80 C34 C . 0.000 T80 C35 C . 0.000 T80 C36 C . 0.000 T80 H11 H . 0.000 T80 H12 H . 0.000 T80 H13 H . 0.000 T80 H31 H . 0.000 T80 H32 H . 0.000 T80 H41 H . 0.000 T80 H42 H . 0.000 T80 H61 H . 0.000 T80 H62 H . 0.000 T80 H71 H . 0.000 T80 H72 H . 0.000 T80 H91 H . 0.000 T80 H92 H . 0.000 T80 H101 H . 0.000 T80 H102 H . 0.000 T80 H121 H . 0.000 T80 H122 H . 0.000 T80 H131 H . 0.000 T80 H132 H . 0.000 T80 H151 H . 0.000 T80 H152 H . 0.000 T80 H161 H . 0.000 T80 H162 H . 0.000 T80 H201 H . 0.000 T80 H202 H . 0.000 T80 H211 H . 0.000 T80 H212 H . 0.000 T80 H221 H . 0.000 T80 H222 H . 0.000 T80 H231 H . 0.000 T80 H232 H . 0.000 T80 H241 H . 0.000 T80 H242 H . 0.000 T80 H251 H . 0.000 T80 H252 H . 0.000 T80 H261 H . 0.000 T80 H262 H . 0.000 T80 H271 H . 0.000 T80 H272 H . 0.000 T80 H281 H . 0.000 T80 H282 H . 0.000 T80 H291 H . 0.000 T80 H292 H . 0.000 T80 H301 H . 0.000 T80 H302 H . 0.000 T80 H311 H . 0.000 T80 H312 H . 0.000 T80 H321 H . 0.000 T80 H322 H . 0.000 T80 H331 H . 0.000 T80 H332 H . 0.000 T80 H341 H . 0.000 T80 H342 H . 0.000 T80 H351 H . 0.000 T80 H352 H . 0.000 T80 H361 H . 0.000 T80 H362 H . 0.000 T80 H363 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type T80 C1 O2 single T80 C1 H11 single T80 C1 H12 single T80 C1 H13 single T80 O2 C3 single T80 C3 C4 single T80 C3 H31 single T80 C3 H32 single T80 C4 O5 single T80 C4 H41 single T80 C4 H42 single T80 O5 C6 single T80 C6 C7 single T80 C6 H61 single T80 C6 H62 single T80 C7 O8 single T80 C7 H71 single T80 C7 H72 single T80 O8 C9 single T80 C9 C10 single T80 C9 H91 single T80 C9 H92 single T80 C10 O11 single T80 C10 H101 single T80 C10 H102 single T80 O11 C12 single T80 C12 C13 single T80 C12 H121 single T80 C12 H122 single T80 C13 O14 single T80 C13 H131 single T80 C13 H132 single T80 O14 C15 single T80 C15 C16 single T80 C15 H151 single T80 C15 H152 single T80 C16 O17 single T80 C16 H161 single T80 C16 H162 single T80 O17 C18 single T80 C18 O19 double T80 C18 C20 single T80 C20 C21 single T80 C20 H201 single T80 C20 H202 single T80 C21 C22 single T80 C21 H211 single T80 C21 H212 single T80 C22 C23 single T80 C22 H221 single T80 C22 H222 single T80 C23 C24 single T80 C23 H231 single T80 C23 H232 single T80 C24 C25 single T80 C24 H241 single T80 C24 H242 single T80 C25 C26 single T80 C25 H251 single T80 C25 H252 single T80 C26 C27 single T80 C26 H261 single T80 C26 H262 single T80 C27 C28 single T80 C27 H271 single T80 C27 H272 single T80 C28 C29 single T80 C28 H281 single T80 C28 H282 single T80 C29 C30 single T80 C29 H291 single T80 C29 H292 single T80 C30 C31 single T80 C30 H301 single T80 C30 H302 single T80 C31 C32 single T80 C31 H311 single T80 C31 H312 single T80 C32 C33 single T80 C32 H321 single T80 C32 H322 single T80 C33 C34 single T80 C33 H331 single T80 C33 H332 single T80 C34 C35 single T80 C34 H341 single T80 C34 H342 single T80 C35 C36 single T80 C35 H351 single T80 C35 H352 single T80 C36 H361 single T80 C36 H362 single T80 C36 H363 single # data_comp_TAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAA P1 P . 0.000 TAA O1 O . 0.000 TAA O2 O . 0.000 TAA O3 O . 0.000 TAA C1 C . 0.000 TAA C2 C . 0.000 TAA C3 C . 0.000 TAA C7 C . 0.000 TAA C4 C . 0.000 TAA C5 C . 0.000 TAA C6 C . 0.000 TAA N1 N . 0.000 TAA C8 C . 0.000 TAA O4 O . 0.000 TAA C9 C . 0.000 TAA F1 F . 0.000 TAA F2 F . 0.000 TAA F3 F . 0.000 TAA C10 C . 0.000 TAA C11 C . 0.000 TAA C12 C . 0.000 TAA O5 O . 0.000 TAA N2 N . 0.000 TAA C13 C . 0.000 TAA O6 O . 0.000 TAA C14 C . 0.000 TAA CL1 CL . 0.000 TAA CL2 CL . 0.000 TAA C15 C . 0.000 TAA C16 C . 0.000 TAA C20 C . 0.000 TAA C17 C . 0.000 TAA C18 C . 0.000 TAA C19 C . 0.000 TAA N3 N . 0.000 TAA O7 O . 0.000 TAA O8 O . 0.000 TAA HO2 H . 0.000 TAA H17 H . 0.000 TAA H16 H . 0.000 TAA H19 H . 0.000 TAA H20 H . 0.000 TAA H10 H . 0.000 TAA H11 H . 0.000 TAA HN2 H . 0.000 TAA H121 H . 0.000 TAA H122 H . 0.000 TAA HO5 H . 0.000 TAA HO6 H . 0.000 TAA H13 H . 0.000 TAA H14 H . 0.000 TAA HC11 H . 0.000 TAA HC12 H . 0.000 TAA HC3 H . 0.000 TAA HC4 H . 0.000 TAA HC6 H . 0.000 TAA HC7 H . 0.000 TAA HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAA P1 O1 single TAA P1 O2 single TAA P1 O3 double TAA P1 C1 single TAA O1 C10 single TAA O2 HO2 single TAA C1 C2 single TAA C1 HC11 single TAA C1 HC12 single TAA C2 C3 double TAA C2 C7 single TAA C3 C4 single TAA C3 HC3 single TAA C7 C6 double TAA C7 HC7 single TAA C4 C5 double TAA C4 HC4 single TAA C5 C6 single TAA C5 N1 single TAA C6 HC6 single TAA N1 C8 single TAA N1 HN1 single TAA C8 O4 double TAA C8 C9 single TAA C9 F1 single TAA C9 F2 single TAA C9 F3 single TAA C10 C11 single TAA C10 C15 single TAA C10 H10 single TAA C11 C12 single TAA C11 N2 single TAA C11 H11 single TAA C12 O5 single TAA C12 H121 single TAA C12 H122 single TAA O5 HO5 single TAA N2 C13 single TAA N2 HN2 single TAA C13 O6 single TAA C13 C14 single TAA C13 H13 single TAA O6 HO6 single TAA C14 CL1 single TAA C14 CL2 single TAA C14 H14 single TAA C15 C16 double TAA C15 C20 single TAA C16 C17 single TAA C16 H16 single TAA C20 C19 double TAA C20 H20 single TAA C17 C18 double TAA C17 H17 single TAA C18 C19 single TAA C18 N3 single TAA C19 H19 single TAA N3 O7 double TAA N3 O8 double # data_comp_TAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAC C1 C . 0.000 TAC O1 O . 0.000 TAC C2 C . 0.000 TAC C21 C . 0.000 TAC O21 O . 0.000 TAC N21 N . 0.000 TAC C3 C . 0.000 TAC O3 O . 0.000 TAC C4 C . 0.000 TAC N4 N . 0.000 TAC C42 C . 0.000 TAC C43 C . 0.000 TAC C41 C . 0.000 TAC C5 C . 0.000 TAC C51 C . 0.000 TAC C6 C . 0.000 TAC C62 C . 0.000 TAC O6 O . 0.000 TAC C61 C . 0.000 TAC C7 C . 0.000 TAC C8 C . 0.000 TAC C9 C . 0.000 TAC C10 C . 0.000 TAC O10 O . 0.000 TAC C1A C . 0.000 TAC C11 C . 0.000 TAC O11 O . 0.000 TAC C1B C . 0.000 TAC C12 C . 0.000 TAC O12 O . 0.000 TAC C1C C . 0.000 TAC O1C O . 0.000 TAC HN21 H . 0.000 TAC HN22 H . 0.000 TAC HO3 H . 0.000 TAC H4 H . 0.000 TAC H421 H . 0.000 TAC H422 H . 0.000 TAC H423 H . 0.000 TAC H431 H . 0.000 TAC H432 H . 0.000 TAC H433 H . 0.000 TAC H41 H . 0.000 TAC H51 H . 0.000 TAC H52 H . 0.000 TAC H_51 H . 0.000 TAC H621 H . 0.000 TAC H622 H . 0.000 TAC H623 H . 0.000 TAC HO6 H . 0.000 TAC H7 H . 0.000 TAC H8 H . 0.000 TAC H9 H . 0.000 TAC HO1 H . 0.000 TAC HO2 H . 0.000 TAC HOC H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAC C1 C2 single TAC C1 C1C single TAC C1 O1 double TAC C2 C3 double TAC C2 C21 single TAC C21 O21 double TAC C21 N21 single TAC N21 HN21 single TAC N21 HN22 single TAC C3 C4 single TAC C3 O3 single TAC O3 HO3 single TAC C4 C41 single TAC C4 N4 single TAC C4 H4 single TAC N4 C42 single TAC N4 C43 single TAC C42 H421 single TAC C42 H422 single TAC C42 H423 single TAC C43 H431 single TAC C43 H432 single TAC C43 H433 single TAC C41 C5 single TAC C41 C1C single TAC C41 H41 single TAC C5 C51 single TAC C5 H51 single TAC C5 H52 single TAC C51 C6 single TAC C51 C1B single TAC C51 H_51 single TAC C6 C61 single TAC C6 C62 single TAC C6 O6 single TAC C62 H621 single TAC C62 H622 single TAC C62 H623 single TAC O6 HO6 single TAC C61 C7 double TAC C61 C1A single TAC C7 C8 single TAC C7 H7 single TAC C8 C9 double TAC C8 H8 single TAC C9 C10 single TAC C9 H9 single TAC C10 C1A double TAC C10 O10 single TAC O10 HO1 single TAC C1A C11 single TAC C11 C1B single TAC C11 O11 double TAC C1B C12 double TAC C12 C1C single TAC C12 O12 single TAC O12 HO2 single TAC C1C O1C single TAC O1C HOC single # data_comp_TAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAD AP P . 0.000 TAD AO1 O . 0.000 TAD AO2 O . 0.000 TAD AO5* O . 0.000 TAD AC5* C . 0.000 TAD AC4* C . 0.000 TAD AO4* O . 0.000 TAD AC3* C . 0.000 TAD AO3* O . 0.000 TAD AC2* C . 0.000 TAD AO2* O . 0.000 TAD AC1* C . 0.000 TAD AN9 N . 0.000 TAD AC8 C . 0.000 TAD AN7 N . 0.000 TAD AC5 C . 0.000 TAD AC6 C . 0.000 TAD AN6 N . 0.000 TAD AN1 N . 0.000 TAD AC2 C . 0.000 TAD AN3 N . 0.000 TAD AC4 C . 0.000 TAD C3 C . 0.000 TAD NP P . 0.000 TAD NO1 O . 0.000 TAD NO2 O . 0.000 TAD NO5* O . 0.000 TAD NC5* C . 0.000 TAD NC4* C . 0.000 TAD NO4* O . 0.000 TAD NC3* C . 0.000 TAD NO3* O . 0.000 TAD NC2* C . 0.000 TAD NO2* O . 0.000 TAD NC1* C . 0.000 TAD NC2 C . 0.000 TAD NN3 N . 0.000 TAD NC4 C . 0.000 TAD NC5 C . 0.000 TAD NS1 S . 0.000 TAD NC6 C . 0.000 TAD NO6 O . 0.000 TAD NN6 N . 0.000 TAD HOA2 H . 0.000 TAD AH51 H . 0.000 TAD AH52 H . 0.000 TAD AH4* H . 0.000 TAD AH3* H . 0.000 TAD AHO3 H . 0.000 TAD AH2* H . 0.000 TAD AHO2 H . 0.000 TAD AH1* H . 0.000 TAD AH8 H . 0.000 TAD AH61 H . 0.000 TAD AH62 H . 0.000 TAD AH2 H . 0.000 TAD H31 H . 0.000 TAD H32 H . 0.000 TAD HON2 H . 0.000 TAD NH51 H . 0.000 TAD NH52 H . 0.000 TAD NH4* H . 0.000 TAD NH3* H . 0.000 TAD NHO3 H . 0.000 TAD NH2* H . 0.000 TAD NHO2 H . 0.000 TAD NH1* H . 0.000 TAD NH5 H . 0.000 TAD NH61 H . 0.000 TAD NH62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAD AP AO1 double TAD AP AO2 single TAD AP AO5* single TAD AP C3 single TAD AO2 HOA2 single TAD AO5* AC5* single TAD AC5* AC4* single TAD AC5* AH51 single TAD AC5* AH52 single TAD AC4* AO4* single TAD AC4* AC3* single TAD AC4* AH4* single TAD AO4* AC1* single TAD AC3* AO3* single TAD AC3* AC2* single TAD AC3* AH3* single TAD AO3* AHO3 single TAD AC2* AO2* single TAD AC2* AC1* single TAD AC2* AH2* single TAD AO2* AHO2 single TAD AC1* AN9 single TAD AC1* AH1* single TAD AN9 AC8 single TAD AN9 AC4 single TAD AC8 AN7 double TAD AC8 AH8 single TAD AN7 AC5 single TAD AC5 AC6 single TAD AC5 AC4 double TAD AC6 AN6 single TAD AC6 AN1 double TAD AN6 AH61 single TAD AN6 AH62 single TAD AN1 AC2 single TAD AC2 AN3 double TAD AC2 AH2 single TAD AN3 AC4 single TAD C3 NP single TAD C3 H31 single TAD C3 H32 single TAD NP NO1 double TAD NP NO2 single TAD NP NO5* single TAD NO2 HON2 single TAD NO5* NC5* single TAD NC5* NC4* single TAD NC5* NH51 single TAD NC5* NH52 single TAD NC4* NO4* single TAD NC4* NC3* single TAD NC4* NH4* single TAD NO4* NC1* single TAD NC3* NO3* single TAD NC3* NC2* single TAD NC3* NH3* single TAD NO3* NHO3 single TAD NC2* NO2* single TAD NC2* NC1* single TAD NC2* NH2* single TAD NO2* NHO2 single TAD NC1* NC2 single TAD NC1* NH1* single TAD NC2 NS1 single TAD NC2 NN3 double TAD NN3 NC4 single TAD NC4 NC5 double TAD NC4 NC6 single TAD NC5 NS1 single TAD NC5 NH5 single TAD NC6 NO6 double TAD NC6 NN6 single TAD NN6 NH61 single TAD NN6 NH62 single # data_comp_TAF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAF P P . 0.000 TAF O1P O . 0.000 TAF O2P O . 0.000 TAF O3P O . 0.000 TAF O5* O . 0.000 TAF N1 N . 0.000 TAF C6 C . 0.000 TAF C2 C . 0.000 TAF O2 O . 0.000 TAF N3 N . 0.000 TAF C4 C . 0.000 TAF O4 O . 0.000 TAF C5 C . 0.000 TAF C5M C . 0.000 TAF F2* F . 0.000 TAF C2* C . 0.000 TAF C5* C . 0.000 TAF C4* C . 0.000 TAF O4* O . 0.000 TAF C1* C . 0.000 TAF C3* C . 0.000 TAF O3* O . 0.000 TAF H6 H . 0.000 TAF H3 H . 0.000 TAF HOP1 H . 0.000 TAF HOP2 H . 0.000 TAF H5M1 H . 0.000 TAF H5M2 H . 0.000 TAF H5M3 H . 0.000 TAF H2* H . 0.000 TAF H5*1 H . 0.000 TAF H5*2 H . 0.000 TAF H4* H . 0.000 TAF H1* H . 0.000 TAF H3* H . 0.000 TAF HO*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAF P O1P single TAF P O2P single TAF P O3P double TAF P O5* single TAF O1P HOP1 single TAF O2P HOP2 single TAF O5* C5* single TAF N1 C6 single TAF N1 C2 single TAF N1 C1* single TAF C6 H6 single TAF C6 C5 double TAF C2 O2 double TAF C2 N3 single TAF N3 H3 single TAF N3 C4 single TAF C4 O4 double TAF C4 C5 single TAF C5 C5M single TAF C5M H5M1 single TAF C5M H5M2 single TAF C5M H5M3 single TAF F2* C2* single TAF C2* C1* single TAF C2* C3* single TAF C2* H2* single TAF C5* H5*1 single TAF C5* H5*2 single TAF C5* C4* single TAF C4* H4* single TAF C4* O4* single TAF C4* C3* single TAF O4* C1* single TAF C1* H1* single TAF C3* H3* single TAF C3* O3* single TAF O3* HO*3 single # data_comp_TAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAM C C . 0.000 TAM C1 C . 0.000 TAM C2 C . 0.000 TAM C3 C . 0.000 TAM C4 C . 0.000 TAM C5 C . 0.000 TAM C6 C . 0.000 TAM N N . 0.000 TAM O4 O . 0.000 TAM O5 O . 0.000 TAM O6 O . 0.000 TAM H11 H . 0.000 TAM H12 H . 0.000 TAM H21 H . 0.000 TAM H22 H . 0.000 TAM H31 H . 0.000 TAM H32 H . 0.000 TAM H41 H . 0.000 TAM H42 H . 0.000 TAM H51 H . 0.000 TAM H52 H . 0.000 TAM H61 H . 0.000 TAM H62 H . 0.000 TAM HN1 H . 0.000 TAM HN2 H . 0.000 TAM HO4 H . 0.000 TAM HO5 H . 0.000 TAM HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAM C C1 single TAM C C2 single TAM C C3 single TAM C N single TAM C1 C4 single TAM C1 H11 single TAM C1 H12 single TAM C2 C5 single TAM C2 H21 single TAM C2 H22 single TAM C3 C6 single TAM C3 H31 single TAM C3 H32 single TAM C4 O4 single TAM C4 H41 single TAM C4 H42 single TAM C5 O5 single TAM C5 H51 single TAM C5 H52 single TAM C6 O6 single TAM C6 H61 single TAM C6 H62 single TAM N HN1 single TAM N HN2 single TAM O4 HO4 single TAM O5 HO5 single TAM O6 HO6 single # data_comp_TAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAP AP P . 0.000 TAP AO1 O . 0.000 TAP AO2 O . 0.000 TAP AO5* O . 0.000 TAP AC5* C . 0.000 TAP AC4* C . 0.000 TAP AO4* O . 0.000 TAP AC3* C . 0.000 TAP AO3* O . 0.000 TAP AC2* C . 0.000 TAP AO2* O . 0.000 TAP AC1* C . 0.000 TAP AN9 N . 0.000 TAP AC8 C . 0.000 TAP AN7 N . 0.000 TAP AC5 C . 0.000 TAP AC6 C . 0.000 TAP AN6 N . 0.000 TAP AN1 N . 0.000 TAP AC2 C . 0.000 TAP AN3 N . 0.000 TAP AC4 C . 0.000 TAP O3 O . 0.000 TAP NP P . 0.000 TAP NO1 O . 0.000 TAP NO2 O . -1.000 TAP NO5* O . 0.000 TAP NC5* C . 0.000 TAP NC4* C . 0.000 TAP NO4* O . 0.000 TAP NC3* C . 0.000 TAP NO3* O . 0.000 TAP NC2* C . 0.000 TAP NO2* O . 0.000 TAP NC1* C . 0.000 TAP NN1 N . 1.000 TAP NC2 C . 0.000 TAP NC3 C . 0.000 TAP NC7 C . 0.000 TAP NS7 S . 0.000 TAP NN7 N . 0.000 TAP NC4 C . 0.000 TAP NC5 C . 0.000 TAP NC6 C . 0.000 TAP AP2* P . 0.000 TAP AOP1 O . 0.000 TAP AOP2 O . 0.000 TAP AOP3 O . 0.000 TAP HOA2 H . 0.000 TAP AH51 H . 0.000 TAP AH52 H . 0.000 TAP AH4* H . 0.000 TAP AH3* H . 0.000 TAP AHO3 H . 0.000 TAP AH2* H . 0.000 TAP AH1* H . 0.000 TAP AH8 H . 0.000 TAP AH61 H . 0.000 TAP AH62 H . 0.000 TAP AH2 H . 0.000 TAP NH51 H . 0.000 TAP NH52 H . 0.000 TAP NH4* H . 0.000 TAP NH3* H . 0.000 TAP NHO3 H . 0.000 TAP NH2* H . 0.000 TAP NHO2 H . 0.000 TAP NH1* H . 0.000 TAP NH2 H . 0.000 TAP NH71 H . 0.000 TAP NH72 H . 0.000 TAP NH4 H . 0.000 TAP NH5 H . 0.000 TAP NH6 H . 0.000 TAP HOP2 H . 0.000 TAP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAP AP AO1 double TAP AP AO2 single TAP AP AO5* single TAP AP O3 single TAP AO2 HOA2 single TAP AO5* AC5* single TAP AC5* AC4* single TAP AC5* AH51 single TAP AC5* AH52 single TAP AC4* AO4* single TAP AC4* AC3* single TAP AC4* AH4* single TAP AO4* AC1* single TAP AC3* AO3* single TAP AC3* AC2* single TAP AC3* AH3* single TAP AO3* AHO3 single TAP AC2* AO2* single TAP AC2* AC1* single TAP AC2* AH2* single TAP AO2* AP2* single TAP AC1* AN9 single TAP AC1* AH1* single TAP AN9 AC8 single TAP AN9 AC4 single TAP AC8 AN7 double TAP AC8 AH8 single TAP AN7 AC5 single TAP AC5 AC6 single TAP AC5 AC4 double TAP AC6 AN6 single TAP AC6 AN1 double TAP AN6 AH61 single TAP AN6 AH62 single TAP AN1 AC2 single TAP AC2 AN3 double TAP AC2 AH2 single TAP AN3 AC4 single TAP O3 NP single TAP NP NO1 double TAP NP NO2 single TAP NP NO5* single TAP NO5* NC5* single TAP NC5* NC4* single TAP NC5* NH51 single TAP NC5* NH52 single TAP NC4* NO4* single TAP NC4* NC3* single TAP NC4* NH4* single TAP NO4* NC1* single TAP NC3* NO3* single TAP NC3* NC2* single TAP NC3* NH3* single TAP NO3* NHO3 single TAP NC2* NO2* single TAP NC2* NC1* single TAP NC2* NH2* single TAP NO2* NHO2 single TAP NC1* NN1 single TAP NC1* NH1* single TAP NN1 NC2 single TAP NN1 NC6 double TAP NC2 NC3 double TAP NC2 NH2 single TAP NC3 NC7 single TAP NC3 NC4 single TAP NC7 NS7 double TAP NC7 NN7 single TAP NN7 NH71 single TAP NN7 NH72 single TAP NC4 NC5 double TAP NC4 NH4 single TAP NC5 NC6 single TAP NC5 NH5 single TAP NC6 NH6 single TAP AP2* AOP1 double TAP AP2* AOP2 single TAP AP2* AOP3 single TAP AOP2 HOP2 single TAP AOP3 HOP3 single # data_comp_TAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TAR O1 O . 0.000 TAR O11 O . 0.000 TAR C1 C . 0.000 TAR C2 C . 0.000 TAR O2 O . 0.000 TAR C3 C . 0.000 TAR O3 O . 0.000 TAR C4 C . 0.000 TAR O4 O . 0.000 TAR O41 O . 0.000 TAR HO1 H . 0.000 TAR H2 H . 0.000 TAR HO2 H . 0.000 TAR H3 H . 0.000 TAR HO3 H . 0.000 TAR HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TAR O1 C1 double TAR O11 C1 single TAR O11 HO1 single TAR C1 C2 single TAR C2 C3 single TAR C2 O2 single TAR C2 H2 single TAR O2 HO2 single TAR C3 C4 single TAR C3 O3 single TAR C3 H3 single TAR O3 HO3 single TAR C4 O4 double TAR C4 O41 single TAR O41 HO4 single # data_comp_TB9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TB9 N1 N . 0.000 TB9 C1A C . 0.000 TB9 C2 C . 0.000 TB9 S2 S . 0.000 TB9 N3 N . 0.000 TB9 C3A C . 0.000 TB9 C4 C . 0.000 TB9 C5 C . 0.000 TB9 N6 N . 0.000 TB9 C7 C . 0.000 TB9 C7A C . 0.000 TB9 C8 C . 0.000 TB9 CL9 CL . 0.000 TB9 C9 C . 0.000 TB9 C10 C . 0.000 TB9 C11 C . 0.000 TB9 C12 C . 0.000 TB9 C13 C . 0.000 TB9 C14 C . 0.000 TB9 C15 C . 0.000 TB9 C16 C . 0.000 TB9 HN1 H . 0.000 TB9 H41 H . 0.000 TB9 H42 H . 0.000 TB9 H5 H . 0.000 TB9 H71 H . 0.000 TB9 H72 H . 0.000 TB9 H8 H . 0.000 TB9 H10 H . 0.000 TB9 H111 H . 0.000 TB9 H112 H . 0.000 TB9 H113 H . 0.000 TB9 H121 H . 0.000 TB9 H122 H . 0.000 TB9 H13 H . 0.000 TB9 H151 H . 0.000 TB9 H152 H . 0.000 TB9 H153 H . 0.000 TB9 H161 H . 0.000 TB9 H162 H . 0.000 TB9 H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TB9 N1 C2 single TB9 N1 C1A single TB9 N1 HN1 single TB9 C1A C3A double TB9 C1A C10 single TB9 C2 N3 single TB9 C2 S2 double TB9 N3 C4 single TB9 N3 C3A single TB9 C3A C7A single TB9 C4 C5 single TB9 C4 H41 single TB9 C4 H42 single TB9 C5 N6 single TB9 C5 C11 single TB9 C5 H5 single TB9 N6 C7 single TB9 N6 C12 single TB9 C7 C7A single TB9 C7 H71 single TB9 C7 H72 single TB9 C7A C8 double TB9 C8 C9 single TB9 C8 H8 single TB9 CL9 C9 single TB9 C9 C10 double TB9 C10 H10 single TB9 C11 H111 single TB9 C11 H112 single TB9 C11 H113 single TB9 C12 C13 single TB9 C12 H121 single TB9 C12 H122 single TB9 C13 C14 double TB9 C13 H13 single TB9 C14 C15 single TB9 C14 C16 single TB9 C15 H151 single TB9 C15 H152 single TB9 C15 H153 single TB9 C16 H161 single TB9 C16 H162 single TB9 C16 H163 single # data_comp_TBG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TBG N N . 0.000 TBG CA C . 0.000 TBG CB C . 0.000 TBG CG1 C . 0.000 TBG CG2 C . 0.000 TBG CG3 C . 0.000 TBG C C . 0.000 TBG O O . 0.000 TBG OXT O . 0.000 TBG HN1 H . 0.000 TBG HN2 H . 0.000 TBG HA H . 0.000 TBG H11 H . 0.000 TBG H12 H . 0.000 TBG H13 H . 0.000 TBG H21 H . 0.000 TBG H22 H . 0.000 TBG H23 H . 0.000 TBG H31 H . 0.000 TBG H32 H . 0.000 TBG H33 H . 0.000 TBG HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TBG N CA single TBG N HN1 single TBG N HN2 single TBG CA CB single TBG CA C single TBG CA HA single TBG CB CG1 single TBG CB CG2 single TBG CB CG3 single TBG CG1 H11 single TBG CG1 H12 single TBG CG1 H13 single TBG CG2 H21 single TBG CG2 H22 single TBG CG2 H23 single TBG CG3 H31 single TBG CG3 H32 single TBG CG3 H33 single TBG C O double TBG C OXT single TBG OXT HXT single # data_comp_TBM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TBM N N . 0.000 TBM CT C . 0.000 TBM CN C . 0.000 TBM CA C . 0.000 TBM C C . 0.000 TBM O O . 0.000 TBM OXT O . 0.000 TBM CB C . 0.000 TBM OG1 O . 0.000 TBM CG2 C . 0.000 TBM CD1 C . 0.000 TBM CD2 C . 0.000 TBM CE C . 0.000 TBM CZ C . 0.000 TBM CH C . 0.000 TBM HCT1 H . 0.000 TBM HCT2 H . 0.000 TBM HCT3 H . 0.000 TBM HCN1 H . 0.000 TBM HCN2 H . 0.000 TBM HCN3 H . 0.000 TBM HA H . 0.000 TBM HXT H . 0.000 TBM HB H . 0.000 TBM HG1 H . 0.000 TBM HG2 H . 0.000 TBM HD11 H . 0.000 TBM HD12 H . 0.000 TBM HD13 H . 0.000 TBM HD21 H . 0.000 TBM HD22 H . 0.000 TBM HE H . 0.000 TBM HZ H . 0.000 TBM HH1 H . 0.000 TBM HH2 H . 0.000 TBM HH3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TBM N CN single TBM N CA single TBM N CT single TBM CT HCT1 single TBM CT HCT2 single TBM CT HCT3 single TBM CN HCN1 single TBM CN HCN2 single TBM CN HCN3 single TBM CA CB single TBM CA C single TBM CA HA single TBM C O double TBM C OXT single TBM OXT HXT single TBM CB CG2 single TBM CB OG1 single TBM CB HB single TBM OG1 HG1 single TBM CG2 CD1 single TBM CG2 CD2 single TBM CG2 HG2 single TBM CD1 HD11 single TBM CD1 HD12 single TBM CD1 HD13 single TBM CD2 CE single TBM CD2 HD21 single TBM CD2 HD22 single TBM CE CZ double TBM CE HE single TBM CZ CH single TBM CZ HZ single TBM CH HH1 single TBM CH HH2 single TBM CH HH3 single # data_comp_TBO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TBO N1 N . 0.000 TBO C1A C . 0.000 TBO C2 C . 0.000 TBO S2 S . 0.000 TBO N3 N . 0.000 TBO C3A C . 0.000 TBO C4 C . 0.000 TBO C5 C . 0.000 TBO N6 N . 0.000 TBO C7 C . 0.000 TBO C7A C . 0.000 TBO C8 C . 0.000 TBO CL8 CL . 0.000 TBO C9 C . 0.000 TBO C10 C . 0.000 TBO C11 C . 0.000 TBO C12 C . 0.000 TBO C13 C . 0.000 TBO C14 C . 0.000 TBO C15 C . 0.000 TBO C16 C . 0.000 TBO HN1 H . 0.000 TBO H41 H . 0.000 TBO H42 H . 0.000 TBO H5 H . 0.000 TBO H71 H . 0.000 TBO H72 H . 0.000 TBO H9 H . 0.000 TBO H10 H . 0.000 TBO H111 H . 0.000 TBO H112 H . 0.000 TBO H113 H . 0.000 TBO H121 H . 0.000 TBO H122 H . 0.000 TBO H13 H . 0.000 TBO H151 H . 0.000 TBO H152 H . 0.000 TBO H153 H . 0.000 TBO H161 H . 0.000 TBO H162 H . 0.000 TBO H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TBO N1 C2 single TBO N1 C1A single TBO N1 HN1 single TBO C1A C3A double TBO C1A C10 single TBO C2 N3 single TBO C2 S2 double TBO N3 C4 single TBO N3 C3A single TBO C3A C7A single TBO C4 C5 single TBO C4 H41 single TBO C4 H42 single TBO C5 N6 single TBO C5 C11 single TBO C5 H5 single TBO N6 C7 single TBO N6 C12 single TBO C7 C7A single TBO C7 H71 single TBO C7 H72 single TBO C7A C8 double TBO C8 C9 single TBO C8 CL8 single TBO C9 C10 double TBO C9 H9 single TBO C10 H10 single TBO C11 H111 single TBO C11 H112 single TBO C11 H113 single TBO C12 C13 single TBO C12 H121 single TBO C12 H122 single TBO C13 C14 double TBO C13 H13 single TBO C14 C15 single TBO C14 C16 single TBO C15 H151 single TBO C15 H152 single TBO C15 H153 single TBO C16 H161 single TBO C16 H162 single TBO C16 H163 single # ------------------------------------------------------