# ------------------------------------------------ # # --- 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 MAN-b-D MAN 'beta_D_mannose ' D-pyranose 24 12 . NAG-b-D NAG 'beta_D_N-acetyl-Glucose ' D-pyranose 30 15 . SIA SIA 'sialic-acid ' L-saccharide 39 21 . FUC-a-L FUC 'alpha_L_fucose ' L-pyranose 23 11 . GAL-b-D GAL 'beta_D_galactose ' D-pyranose 24 12 . GLC-b-D GLC 'beta_D_glucose ' D-pyranose 24 12 . XYL XYL 'xylose ' D-furanose 20 10 . DRB DRB 'deoxyribose ' D-furanose 19 9 . RIB RIB 'ribose ' D-furanose 20 10 . FRC FRC 'alpha_fructose ' D-furanose 24 12 . FRU FRU 'beta_fructose ' D-furanose 24 12 . XYS XYS 'D-Xylose ' D-pyranose 18 10 . XLS XLS 'D-Xylose_(open_chain_form) ' D-saccharide 20 10 . ARB ARB 'beta_L_arabinose ' L-pyranose 20 10 . RIP RIP 'RIBOSE(PYRANOSE FORM) ' L-pyranose 20 10 . ABE ABE 'ABEQUOSE ' L-pyranose 22 10 . RAM RAM 'RHAMNOSE ' L-pyranose 23 11 . MAL MAL 'MALTOSE ' D-saccharide 45 23 . LAT LAT 'LACTOSE ' D-saccharide 45 23 . SUC SUC 'SUCROSE ' D-saccharide 45 23 . GCU-b-D GCU 'D-GLUCURONIC ACID ' D-pyranose 22 13 . CEG-b-D CEG '4,6-O-(1_cagboxyethylidene-beta-d-GLC' D-pyranose 26 16 . # ------------------------------------------------ # # --- LIST OF SYNONYMS --- # data_synonym_list loop_ _chem_comp_synonym.comp_id _chem_comp_synonym.comp_alternative_id _chem_comp_synonym.mod_id NAG-b-D NGA . NAG-b-D NAG . MAN-b-D MAN . GAL-b-D GAL . GLC-b-D GLC . FUC-a-L FUC . FUC-a-D FCA . FUC-b-D FCB . GCU-b-D GCU . CEG-b-D CEG . loop_ _chem_comp_synonym_atom.comp_id _chem_comp_synonym_atom.comp_alternative_id _chem_comp_synonym_atom.atom_id _chem_comp_synonym_atom.atom_alternative_id MMA . CM C7 MMA . HM1 H71 MMA . HM2 H72 MMA . HM3 H73 RIB . C1 C1* RIB . C2 C2* RIB . C3 C3* RIB . C5 C5* RIB . C4 C5* RIB . O1 O1* RIB . O2 O2* RIB . O3 O3* RIB . O4 O4* RIB . O5 O5* # ------------------------------------------------------ # # --- LIST OF RECOGNIZED MONOMERS --- # data_deriv_list loop_ _chem_comp_deriv.comp_id _chem_comp_deriv.source_comp_id _chem_comp_deriv.mod_id _chem_comp_deriv.three_letter_code _chem_comp_deriv.name _chem_comp_deriv.group MAN-b-L MAN-b-D SUG-b-L MAN 'beta_L_mannose' L-pyranose NAG-b-L NAG-b-D SUG-b-L NAG 'beta_L_N-acetyl-Glucose' L-pyranose GAL-b-L GAL-b-D SUG-b-L GAL 'beta_L_galactose' L-pyranose GLC-b-L GLC-b-D SUG-b-L GLC 'beta_L_glucose' L-pyranose MAN-a-D MAN-b-D SUG-a-D MAN 'alpha_D_mannose' D-pyranose NAG-a-D NAG-b-D SUG-a-D NAG 'alpha_D_N-acetyl-Glucose' D-pyranose GAL-a-D GAL-b-D SUG-a-D GAL 'alpha_D_galactose' D-pyranose GLC-a-D GLC-b-D SUG-a-D GLC 'alpha_D_glucose' D-pyranose MAN-a-L MAN-b-D SUG-a-L MAN 'alpha_L_mannose' L-pyranose NAG-a-L NAG-b-D SUG-a-L NAG 'alpha_L_N-acetyl-Glucose' L-pyranose GAL-a-L GAL-b-D SUG-a-L GAL 'alpha_L_galactose' L-pyranose GLC-a-L GLC-b-D SUG-a-L GLC 'alpha_L_glucose' L-pyranose FUC-a-D FUC-a-L SUG-a-D FUC 'alpha_D_fucose' D-pyranose FUC-b-L FUC-a-L SUG-b-L FUC 'beta_L_fucose' L-pyranose FUC-b-D FUC-a-L SUG-b-D FUC 'beta_D_fucose' D-pyranose MAG NAG-b-D O1MET MAG 'metil_NAG' D-pyranose MMA MAN-b-D O1MET MAN 'metil_MAN' D-pyranose GSA GAL-b-D S2O4 GAL 'O4-sulfonylgalactose' D-pyranose GCU-a-D GCU-b-D SUG-a-D GCU 'alpha_D_GLUCURONIC ACID ' D-pyranose CEG-a-D CEG-b-D SUG-a-D CEG 'alpha-D-CEG' D-pyranose GCU-a-L GCU-b-D SUG-a-L GCU 'alpha_L_GLUCURONIC ACID ' L-pyranose CEG-a-L CEG-b-D SUG-a-L CEG 'alpha-L-CEG' L-pyranose GCU-b-L GCU-b-D SUG-b-L GCU 'beta_L_GLUCURONIC ACID ' L-pyranose CEG-b-L CEG-b-D SUG-b-L CEG 'beta-L-CEG' L-pyranose # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_MAN-b-D # 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 MAN-b-D C1 C CH1 0.000 MAN-b-D H1 H HCH1 0.000 MAN-b-D O1 O OH1 0.000 MAN-b-D HO1 H HOH1 0.000 MAN-b-D C2 C CH1 0.000 MAN-b-D H2 H HCH1 0.000 MAN-b-D O2 O OH1 0.000 MAN-b-D HO2 H HOH1 0.000 MAN-b-D C3 C CH1 0.000 MAN-b-D H3 H HCH1 0.000 MAN-b-D O3 O OH1 0.000 MAN-b-D HO3 H HOH1 0.000 MAN-b-D C4 C CH1 0.000 MAN-b-D H4 H HCH1 0.000 MAN-b-D O4 O OH1 0.000 MAN-b-D HO4 H HOH1 0.000 MAN-b-D C5 C CH1 0.000 MAN-b-D H5 H HCH1 0.000 MAN-b-D C6 C CH2 0.000 MAN-b-D H61 H HCH2 0.000 MAN-b-D H62 H HCH2 0.000 MAN-b-D O6 O OH1 0.000 MAN-b-D HO6 H HOH1 0.000 MAN-b-D O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MAN-b-D C1 n/a C2 START MAN-b-D H1 C1 . . MAN-b-D O1 C1 HO1 . MAN-b-D HO1 O1 . . MAN-b-D C2 C1 C3 . MAN-b-D H2 C2 . . MAN-b-D O2 C2 HO2 . MAN-b-D HO2 O2 . . MAN-b-D C3 C2 C4 . MAN-b-D H3 C3 . . MAN-b-D O3 C3 HO3 . MAN-b-D HO3 O3 . . MAN-b-D C4 C3 C5 . MAN-b-D H4 C4 . . MAN-b-D O4 C4 HO4 . MAN-b-D HO4 O4 . . MAN-b-D C5 C4 O5 . MAN-b-D H5 C5 . . MAN-b-D C6 C5 O6 . MAN-b-D H61 C6 . . MAN-b-D H62 C6 . . MAN-b-D O6 C6 HO6 . MAN-b-D HO6 O6 . . MAN-b-D O5 C5 . END MAN-b-D O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MAN-b-D O1 C1 coval 1.410 0.020 MAN-b-D C2 C1 coval 1.524 0.020 MAN-b-D O2 C2 coval 1.410 0.020 MAN-b-D C3 C2 coval 1.524 0.020 MAN-b-D O3 C3 coval 1.410 0.020 MAN-b-D C4 C3 coval 1.524 0.020 MAN-b-D O4 C4 coval 1.410 0.020 MAN-b-D C5 C4 coval 1.524 0.020 MAN-b-D C6 C5 coval 1.524 0.020 MAN-b-D O6 C6 coval 1.410 0.020 MAN-b-D O5 C5 coval 1.410 0.020 MAN-b-D H1 C1 coval 1.090 0.020 MAN-b-D HO1 O1 coval 0.980 0.020 MAN-b-D H2 C2 coval 1.090 0.020 MAN-b-D HO2 O2 coval 0.980 0.020 MAN-b-D H3 C3 coval 1.090 0.020 MAN-b-D HO3 O3 coval 0.980 0.020 MAN-b-D H4 C4 coval 1.090 0.020 MAN-b-D HO4 O4 coval 0.980 0.020 MAN-b-D H5 C5 coval 1.090 0.020 MAN-b-D H61 C6 coval 1.090 0.020 MAN-b-D H62 C6 coval 1.090 0.020 MAN-b-D HO6 O6 coval 0.980 0.020 MAN-b-D C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MAN-b-D H1 C1 O1 109.470 3.000 MAN-b-D O1 C1 C2 109.470 3.000 MAN-b-D H1 C1 O5 109.470 3.000 MAN-b-D H1 C1 C2 109.470 3.000 MAN-b-D C2 C1 O5 109.470 3.000 MAN-b-D O1 C1 O5 109.470 3.000 MAN-b-D C1 O1 HO1 109.470 3.000 MAN-b-D C1 C2 H2 108.340 3.000 MAN-b-D C1 C2 O2 109.470 3.000 MAN-b-D C1 C2 C3 111.000 3.000 MAN-b-D H2 C2 O2 109.470 3.000 MAN-b-D O2 C2 C3 109.470 3.000 MAN-b-D C2 O2 HO2 109.470 3.000 MAN-b-D C2 C3 H3 108.340 3.000 MAN-b-D C2 C3 O3 109.470 3.000 MAN-b-D C2 C3 C4 111.000 3.000 MAN-b-D H3 C3 O3 109.470 3.000 MAN-b-D O3 C3 C4 109.470 3.000 MAN-b-D C3 O3 HO3 109.470 3.000 MAN-b-D C3 C4 H4 108.340 3.000 MAN-b-D C3 C4 O4 109.470 3.000 MAN-b-D C3 C4 C5 111.000 3.000 MAN-b-D H4 C4 O4 109.470 3.000 MAN-b-D O4 C4 C5 109.470 3.000 MAN-b-D C4 O4 HO4 109.470 3.000 MAN-b-D C4 C5 H5 108.340 3.000 MAN-b-D C4 C5 C6 111.000 3.000 MAN-b-D C4 C5 O5 109.470 3.000 MAN-b-D H5 C5 C6 108.340 3.000 MAN-b-D C6 C5 O5 109.470 3.000 MAN-b-D C5 C6 H61 109.470 3.000 MAN-b-D C5 C6 H62 109.470 3.000 MAN-b-D C5 C6 O6 109.470 3.000 MAN-b-D H61 C6 H62 107.900 3.000 MAN-b-D H62 C6 O6 109.470 3.000 MAN-b-D C6 O6 HO6 109.470 3.000 MAN-b-D C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MAN-b-D var_1 C1 C2 O2 HO2 0.000 20.000 1 MAN-b-D var_2 C1 C2 C3 C4 -55.214 20.000 3 MAN-b-D var_3 C2 C3 O3 HO3 0.000 20.000 1 MAN-b-D var_4 C2 C3 C4 C5 57.978 20.000 3 MAN-b-D var_5 C3 C4 O4 HO4 0.000 20.000 1 MAN-b-D var_6 C3 C4 C5 O5 -60.478 20.000 3 MAN-b-D var_7 C4 C5 C6 O6 -172.061 20.000 3 MAN-b-D var_8 C5 C6 O6 HO6 0.000 20.000 1 MAN-b-D var_9 C4 C5 O5 C1 64.923 20.000 3 MAN-b-D var_10 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign # --- D --- MAN-b-D chir_01 C5 C4 O5 C6 positiv MAN-b-D chir_02 C4 C3 O4 C5 positiv MAN-b-D chir_03 C3 C2 O3 C4 negativ MAN-b-D chir_04 C2 C1 O2 C3 negativ MAN-b-D chir_05 C1 O1 O5 C2 positiv # --- beta --- # data_comp_NAG-b-D # 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 NAG-b-D C1 C CH1 0.000 NAG-b-D H1 H HCH1 0.000 NAG-b-D O1 O OH1 0.000 NAG-b-D HO1 H HOH1 0.000 NAG-b-D C2 C CH1 0.000 NAG-b-D H2 H HCH1 0.000 NAG-b-D N2 N NH1 0.000 NAG-b-D HN2 H HNH1 0.000 NAG-b-D C7 C C 0.000 NAG-b-D O7 O O 0.000 NAG-b-D C8 C CH3 0.000 NAG-b-D H81 H HCH3 0.000 NAG-b-D H82 H HCH3 0.000 NAG-b-D H83 H HCH3 0.000 NAG-b-D C3 C CH1 0.000 NAG-b-D H3 H HCH1 0.000 NAG-b-D O3 O OH1 0.000 NAG-b-D HO3 H HOH1 0.000 NAG-b-D C4 C CH1 0.000 NAG-b-D H4 H HCH1 0.000 NAG-b-D O4 O OH1 0.000 NAG-b-D HO4 H HOH1 0.000 NAG-b-D C5 C CH1 0.000 NAG-b-D H5 H HCH1 0.000 NAG-b-D C6 C CH2 0.000 NAG-b-D H61 H HCH2 0.000 NAG-b-D H62 H HCH2 0.000 NAG-b-D O6 O OH1 0.000 NAG-b-D HO6 H HOH1 0.000 NAG-b-D O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NAG-b-D C1 n/a C2 START NAG-b-D H1 C1 . . NAG-b-D O1 C1 . . NAG-b-D HO1 O1 . . NAG-b-D C2 C1 C3 . NAG-b-D H2 C2 . . NAG-b-D N2 C2 C7 . NAG-b-D HN2 N2 . . NAG-b-D C7 N2 C8 . NAG-b-D O7 C7 . . NAG-b-D C8 C7 H83 . NAG-b-D H81 C8 . . NAG-b-D H82 C8 . . NAG-b-D H83 C8 . . NAG-b-D C3 C2 C4 . NAG-b-D H3 C3 . . NAG-b-D O3 C3 HO3 . NAG-b-D HO3 O3 . . NAG-b-D C4 C3 C5 . NAG-b-D H4 C4 . . NAG-b-D O4 C4 HO4 . NAG-b-D HO4 O4 . . NAG-b-D C5 C4 O5 . NAG-b-D H5 C5 . . NAG-b-D C6 C5 O6 . NAG-b-D H61 C6 . . NAG-b-D H62 C6 . . NAG-b-D O6 C6 HO6 . NAG-b-D HO6 O6 . . NAG-b-D O5 C5 . END NAG-b-D O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NAG-b-D O1 C1 coval 1.410 0.020 NAG-b-D C2 C1 coval 1.524 0.020 NAG-b-D N2 C2 coval 1.450 0.020 NAG-b-D C7 N2 coval 1.330 0.020 NAG-b-D O7 C7 coval 1.230 0.020 NAG-b-D C8 C7 coval 1.500 0.020 NAG-b-D C3 C2 coval 1.524 0.020 NAG-b-D O3 C3 coval 1.410 0.020 NAG-b-D C4 C3 coval 1.524 0.020 NAG-b-D O4 C4 coval 1.410 0.020 NAG-b-D C5 C4 coval 1.524 0.020 NAG-b-D C6 C5 coval 1.524 0.020 NAG-b-D O6 C6 coval 1.410 0.020 NAG-b-D O5 C5 coval 1.410 0.020 NAG-b-D H1 C1 coval 1.090 0.020 NAG-b-D HO1 O1 coval 0.980 0.020 NAG-b-D H2 C2 coval 1.090 0.020 NAG-b-D HN2 N2 coval 1.010 0.020 NAG-b-D H81 C8 coval 1.090 0.020 NAG-b-D H82 C8 coval 1.090 0.020 NAG-b-D H83 C8 coval 1.090 0.020 NAG-b-D H3 C3 coval 1.090 0.020 NAG-b-D HO3 O3 coval 0.980 0.020 NAG-b-D H4 C4 coval 1.090 0.020 NAG-b-D HO4 O4 coval 0.980 0.020 NAG-b-D H5 C5 coval 1.090 0.020 NAG-b-D H61 C6 coval 1.090 0.020 NAG-b-D H62 C6 coval 1.090 0.020 NAG-b-D HO6 O6 coval 0.980 0.020 NAG-b-D C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NAG-b-D H1 C1 O1 109.470 3.000 NAG-b-D O1 C1 C2 109.470 3.000 NAG-b-D H1 C1 O5 109.470 3.000 NAG-b-D H1 C1 C2 109.470 3.000 NAG-b-D C2 C1 O5 109.470 3.000 NAG-b-D O1 C1 O5 109.470 3.000 NAG-b-D C1 O1 HO1 109.470 3.000 NAG-b-D C1 C2 H2 108.340 3.000 NAG-b-D C1 C2 N2 110.000 3.000 NAG-b-D C1 C2 C3 111.000 3.000 NAG-b-D H2 C2 N2 108.550 3.000 NAG-b-D N2 C2 C3 110.000 3.000 NAG-b-D C2 N2 HN2 118.500 3.000 NAG-b-D C2 N2 C7 121.500 3.000 NAG-b-D HN2 N2 C7 120.000 3.000 NAG-b-D N2 C7 O7 123.000 3.000 NAG-b-D N2 C7 C8 116.500 3.000 NAG-b-D O7 C7 C8 120.500 3.000 NAG-b-D C7 C8 H81 109.470 3.000 NAG-b-D C7 C8 H82 109.470 3.000 NAG-b-D C7 C8 H83 109.470 3.000 NAG-b-D H81 C8 H82 109.470 3.000 NAG-b-D H82 C8 H83 109.470 3.000 NAG-b-D C2 C3 H3 108.340 3.000 NAG-b-D C2 C3 O3 109.470 3.000 NAG-b-D C2 C3 C4 111.000 3.000 NAG-b-D H3 C3 O3 109.470 3.000 NAG-b-D O3 C3 C4 109.470 3.000 NAG-b-D C3 O3 HO3 109.470 3.000 NAG-b-D C3 C4 H4 108.340 3.000 NAG-b-D C3 C4 O4 109.470 3.000 NAG-b-D C3 C4 C5 111.000 3.000 NAG-b-D H4 C4 O4 109.470 3.000 NAG-b-D O4 C4 C5 109.470 3.000 NAG-b-D C4 O4 HO4 109.470 3.000 NAG-b-D C4 C5 H5 108.340 3.000 NAG-b-D C4 C5 C6 111.000 3.000 NAG-b-D C4 C5 O5 109.470 3.000 NAG-b-D H5 C5 C6 108.340 3.000 NAG-b-D C6 C5 O5 109.470 3.000 NAG-b-D C5 C6 H61 109.470 3.000 NAG-b-D C5 C6 H62 109.470 3.000 NAG-b-D C5 C6 O6 109.470 3.000 NAG-b-D H61 C6 H62 107.900 3.000 NAG-b-D H62 C6 O6 109.470 3.000 NAG-b-D C6 O6 HO6 109.470 3.000 NAG-b-D C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NAG-b-D var_1 C1 C2 N2 C7 115.969 20.000 3 NAG-b-D CONST_01 C2 N2 C7 C8 180.000 0.000 0 NAG-b-D var_2 N2 C7 C8 H83 0.000 20.000 1 NAG-b-D var_3 C1 C2 C3 C4 -52.621 20.000 3 NAG-b-D var_4 C2 C3 O3 HO3 0.000 20.000 1 NAG-b-D var_5 C2 C3 C4 C5 50.642 20.000 3 NAG-b-D var_6 C3 C4 O4 HO4 0.000 20.000 1 NAG-b-D var_7 C3 C4 C5 O5 -53.587 20.000 3 NAG-b-D var_8 C4 C5 C6 O6 58.856 20.000 3 NAG-b-D var_9 C5 C6 O6 HO6 0.000 20.000 1 NAG-b-D var_10 C4 C5 O5 C1 18.000 20.000 3 NAG-b-D var_11 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign NAG-b-D chir_01 C5 C4 O5 C6 positiv NAG-b-D chir_02 C4 C3 O4 C5 positiv NAG-b-D chir_03 C3 C2 O3 C4 negativ NAG-b-D chir_04 C2 C1 N2 C3 positiv NAG-b-D chir_05 C1 O1 O5 C2 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NAG-b-D plan1 N2 0.020 NAG-b-D plan1 C7 0.020 NAG-b-D plan1 O7 0.020 NAG-b-D plan1 C8 0.020 # data_comp_SIA # 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 SIA C2 C CT 0.000 SIA C1 C C 0.000 SIA O3 O OC 0.000 SIA O1 O OC 0.000 SIA O2 O OH1 0.000 SIA HO2 H HOH1 0.000 SIA C3 C CH2 0.000 SIA H31 H HCH2 0.000 SIA H32 H HCH2 0.000 SIA C4 C CH1 0.000 SIA H4 H HCH1 0.000 SIA O4 O OH1 0.000 SIA HO4 H HOH1 0.000 SIA C5 C CH1 0.000 SIA H5 H HCH1 0.000 SIA N5 N NH1 0.000 SIA HN5 H HNH1 0.000 SIA C10 C C 0.000 SIA O10 O O 0.000 SIA C11 C CH3 0.000 SIA H111 H HCH3 0.000 SIA H112 H HCH3 0.000 SIA H113 H HCH3 0.000 SIA C6 C CH1 0.000 SIA H6 H HCH1 0.000 SIA C7 C CH1 0.000 SIA H7 H HCH1 0.000 SIA O7 O OH1 0.000 SIA HO7 H HOH1 0.000 SIA C8 C CH1 0.000 SIA H8 H HCH1 0.000 SIA O8 O OH1 0.000 SIA HO8 H HOH1 0.000 SIA C9 C CH2 0.000 SIA H91 H HCH2 0.000 SIA H92 H HCH2 0.000 SIA O9 O OH1 0.000 SIA HO9 H HOH1 0.000 SIA O6 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SIA C2 n/a C3 START SIA C1 C2 O1 . SIA O3 C1 . . SIA O1 C1 . . SIA O2 C2 HO2 . SIA HO2 O2 . . SIA C3 C2 C4 . SIA H31 C3 . . SIA H32 C3 . . SIA C4 C3 C5 . SIA H4 C4 . . SIA O4 C4 HO4 . SIA HO4 O4 . . SIA C5 C4 C6 . SIA H5 C5 . . SIA N5 C5 C10 . SIA HN5 N5 . . SIA C10 N5 C11 . SIA O10 C10 . . SIA C11 C10 H113 . SIA H111 C11 . . SIA H112 C11 . . SIA H113 C11 . . SIA C6 C5 O6 . SIA H6 C6 . . SIA C7 C6 C8 . SIA H7 C7 . . SIA O7 C7 HO7 . SIA HO7 O7 . . SIA C8 C7 C9 . SIA H8 C8 . . SIA O8 C8 HO8 . SIA HO8 O8 . . SIA C9 C8 O9 . SIA H91 C9 . . SIA H92 C9 . . SIA O9 C9 HO9 . SIA HO9 O9 . . SIA O6 C6 . END SIA O6 C2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SIA C1 C2 coval 1.520 0.020 SIA O1 C1 coval 1.250 0.020 SIA O3 C1 coval 1.250 0.020 SIA O2 C2 coval 1.410 0.020 SIA C3 C2 coval 1.524 0.020 SIA C4 C3 coval 1.524 0.020 SIA O4 C4 coval 1.410 0.020 SIA C5 C4 coval 1.524 0.020 SIA N5 C5 coval 1.450 0.020 SIA C10 N5 coval 1.330 0.020 SIA O10 C10 coval 1.230 0.020 SIA C11 C10 coval 1.500 0.020 SIA C6 C5 coval 1.524 0.020 SIA C7 C6 coval 1.524 0.020 SIA O7 C7 coval 1.410 0.020 SIA C8 C7 coval 1.524 0.020 SIA O8 C8 coval 1.410 0.020 SIA C9 C8 coval 1.524 0.020 SIA O9 C9 coval 1.410 0.020 SIA O6 C6 coval 1.410 0.020 SIA HO2 O2 coval 0.980 0.020 SIA H31 C3 coval 1.090 0.020 SIA H32 C3 coval 1.090 0.020 SIA H4 C4 coval 1.090 0.020 SIA HO4 O4 coval 0.980 0.020 SIA H5 C5 coval 1.090 0.020 SIA HN5 N5 coval 1.010 0.020 SIA H111 C11 coval 1.090 0.020 SIA H112 C11 coval 1.090 0.020 SIA H113 C11 coval 1.090 0.020 SIA H6 C6 coval 1.090 0.020 SIA H7 C7 coval 1.090 0.020 SIA HO7 O7 coval 0.980 0.020 SIA H8 C8 coval 1.090 0.020 SIA HO8 O8 coval 0.980 0.020 SIA H91 C9 coval 1.090 0.020 SIA H92 C9 coval 1.090 0.020 SIA HO9 O9 coval 0.980 0.020 SIA C2 O6 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SIA C2 C1 O3 118.500 3.000 SIA C2 C1 O1 118.500 3.000 SIA O3 C1 O1 123.000 3.000 SIA C1 C2 O2 109.470 3.000 SIA O2 C2 C3 109.470 3.000 SIA C1 C2 O6 109.470 3.000 SIA C3 C2 O6 109.470 3.000 SIA C2 O2 HO2 109.470 3.000 SIA C2 C3 H31 109.470 3.000 SIA C2 C3 H32 109.470 3.000 SIA C2 C3 C4 111.000 3.000 SIA H31 C3 H32 107.900 3.000 SIA H32 C3 C4 109.470 3.000 SIA C3 C4 H4 108.340 3.000 SIA C3 C4 O4 109.470 3.000 SIA C3 C4 C5 111.000 3.000 SIA H4 C4 O4 109.470 3.000 SIA O4 C4 C5 109.470 3.000 SIA C4 O4 HO4 109.470 3.000 SIA C4 C5 H5 108.340 3.000 SIA C4 C5 N5 110.000 3.000 SIA C4 C5 C6 111.000 3.000 SIA H5 C5 N5 108.550 3.000 SIA N5 C5 C6 110.000 3.000 SIA C5 N5 HN5 118.500 3.000 SIA C5 N5 C10 121.500 3.000 SIA HN5 N5 C10 120.000 3.000 SIA N5 C10 O10 123.000 3.000 SIA N5 C10 C11 116.500 3.000 SIA O10 C10 C11 120.500 3.000 SIA C10 C11 H111 109.470 3.000 SIA C10 C11 H112 109.470 3.000 SIA C10 C11 H113 109.470 3.000 SIA H111 C11 H112 109.470 3.000 SIA H112 C11 H113 109.470 3.000 SIA C5 C6 H6 108.340 3.000 SIA C5 C6 C7 111.000 3.000 SIA C5 C6 O6 109.470 3.000 SIA H6 C6 C7 108.340 3.000 SIA C7 C6 O6 109.470 3.000 SIA C6 C7 H7 108.340 3.000 SIA C6 C7 O7 109.470 3.000 SIA C6 C7 C8 111.000 3.000 SIA H7 C7 O7 109.470 3.000 SIA O7 C7 C8 109.470 3.000 SIA C7 O7 HO7 109.470 3.000 SIA C7 C8 H8 108.340 3.000 SIA C7 C8 O8 109.470 3.000 SIA C7 C8 C9 111.000 3.000 SIA H8 C8 O8 109.470 3.000 SIA O8 C8 C9 109.470 3.000 SIA C8 O8 HO8 109.470 3.000 SIA C8 C9 H91 109.470 3.000 SIA C8 C9 H92 109.470 3.000 SIA C8 C9 O9 109.470 3.000 SIA H91 C9 H92 107.900 3.000 SIA H92 C9 O9 109.470 3.000 SIA C9 O9 HO9 109.470 3.000 SIA C6 O6 C2 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SIA var_1 O6 C2 C1 O1 -52.750 20.000 1 SIA var_2 C6 O6 C2 C3 56.625 20.000 1 SIA var_3 O6 C2 O2 HO2 0.000 20.000 1 SIA var_4 O6 C2 C3 C4 -53.504 20.000 1 SIA var_5 C2 C3 C4 C5 53.656 20.000 3 SIA var_6 C3 C4 O4 HO4 0.000 20.000 1 SIA var_7 C3 C4 C5 C6 -55.119 20.000 3 SIA var_8 C4 C5 N5 C10 -125.131 20.000 3 SIA CONST_01 C5 N5 C10 C11 180.000 0.000 0 SIA var_9 N5 C10 C11 H113 0.000 20.000 1 SIA var_10 C4 C5 C6 O6 57.479 20.000 3 SIA var_11 C5 C6 C7 C8 170.044 20.000 3 SIA var_12 C6 C7 O7 HO7 0.000 20.000 1 SIA var_13 C6 C7 C8 C9 168.331 20.000 3 SIA var_14 C7 C8 O8 HO8 0.000 20.000 1 SIA var_15 C7 C8 C9 O9 -177.375 20.000 3 SIA var_16 C8 C9 O9 HO9 0.000 20.000 1 SIA var_17 C5 C6 O6 C2 -59.305 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SIA chir_01 C5 C4 N5 C6 negativ SIA chir_02 C4 C3 O4 C5 positiv SIA chir_03 C6 C5 O6 C7 negativ SIA chir_04 C2 C1 O6 C3 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd SIA plan1 C1 0.020 SIA plan1 O1 0.020 SIA plan1 O3 0.020 SIA plan1 C2 0.020 SIA plan2 C5 0.020 SIA plan2 N5 0.020 SIA plan2 C10 0.020 SIA plan2 O10 0.020 # data_comp_FUC-a-L # 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 FUC-a-L C1 C CH1 0.000 FUC-a-L H1 H HCH1 0.000 FUC-a-L O1 O OH1 0.000 FUC-a-L HO1 H HOH1 0.000 FUC-a-L C2 C CH1 0.000 FUC-a-L H2 H HCH1 0.000 FUC-a-L O2 O OH1 0.000 FUC-a-L HO2 H HOH1 0.000 FUC-a-L C3 C CH1 0.000 FUC-a-L H3 H HCH1 0.000 FUC-a-L O3 O OH1 0.000 FUC-a-L HO3 H HOH1 0.000 FUC-a-L C4 C CH1 0.000 FUC-a-L H4 H HCH1 0.000 FUC-a-L O4 O OH1 0.000 FUC-a-L HO4 H HOH1 0.000 FUC-a-L C5 C CH1 0.000 FUC-a-L H5 H HCH1 0.000 FUC-a-L C6 C CH3 0.000 FUC-a-L H61 H HCH3 0.000 FUC-a-L H62 H HCH3 0.000 FUC-a-L H63 H HCH3 0.000 FUC-a-L O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FUC-a-L C1 n/a C2 START FUC-a-L H1 C1 . . FUC-a-L O1 C1 HO1 . FUC-a-L HO1 O1 . . FUC-a-L C2 C1 C3 . FUC-a-L H2 C2 . . FUC-a-L O2 C2 HO2 . FUC-a-L HO2 O2 . . FUC-a-L C3 C2 C4 . FUC-a-L H3 C3 . . FUC-a-L O3 C3 HO3 . FUC-a-L HO3 O3 . . FUC-a-L C4 C3 C5 . FUC-a-L H4 C4 . . FUC-a-L O4 C4 HO4 . FUC-a-L HO4 O4 . . FUC-a-L C5 C4 O5 . FUC-a-L H5 C5 . . FUC-a-L C6 C5 H63 . FUC-a-L H61 C6 . . FUC-a-L H62 C6 . . FUC-a-L H63 C6 . . FUC-a-L O5 C5 . END FUC-a-L O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FUC-a-L O1 C1 coval 1.410 0.020 FUC-a-L C2 C1 coval 1.524 0.020 FUC-a-L O2 C2 coval 1.410 0.020 FUC-a-L C3 C2 coval 1.524 0.020 FUC-a-L O3 C3 coval 1.410 0.020 FUC-a-L C4 C3 coval 1.524 0.020 FUC-a-L O4 C4 coval 1.410 0.020 FUC-a-L C5 C4 coval 1.524 0.020 FUC-a-L C6 C5 coval 1.524 0.020 FUC-a-L O5 C5 coval 1.410 0.020 FUC-a-L H1 C1 coval 1.090 0.020 FUC-a-L HO1 O1 coval 0.980 0.020 FUC-a-L H2 C2 coval 1.090 0.020 FUC-a-L HO2 O2 coval 0.980 0.020 FUC-a-L H3 C3 coval 1.090 0.020 FUC-a-L HO3 O3 coval 0.980 0.020 FUC-a-L H4 C4 coval 1.090 0.020 FUC-a-L HO4 O4 coval 0.980 0.020 FUC-a-L H5 C5 coval 1.090 0.020 FUC-a-L H61 C6 coval 1.090 0.020 FUC-a-L H62 C6 coval 1.090 0.020 FUC-a-L H63 C6 coval 1.090 0.020 FUC-a-L C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FUC-a-L H1 C1 O1 109.470 3.000 FUC-a-L O1 C1 C2 109.470 3.000 FUC-a-L H1 C1 O5 109.470 3.000 FUC-a-L H1 C1 C2 109.470 3.000 FUC-a-L C2 C1 O5 109.470 3.000 FUC-a-L O1 C1 O5 109.470 3.000 FUC-a-L C1 O1 HO1 109.470 3.000 FUC-a-L C1 C2 H2 108.340 3.000 FUC-a-L C1 C2 O2 109.470 3.000 FUC-a-L C1 C2 C3 111.000 3.000 FUC-a-L H2 C2 O2 109.470 3.000 FUC-a-L O2 C2 C3 109.470 3.000 FUC-a-L C2 O2 HO2 109.470 3.000 FUC-a-L C2 C3 H3 108.340 3.000 FUC-a-L C2 C3 O3 109.470 3.000 FUC-a-L C2 C3 C4 111.000 3.000 FUC-a-L H3 C3 O3 109.470 3.000 FUC-a-L O3 C3 C4 109.470 3.000 FUC-a-L C3 O3 HO3 109.470 3.000 FUC-a-L C3 C4 H4 108.340 3.000 FUC-a-L C3 C4 O4 109.470 3.000 FUC-a-L C3 C4 C5 111.000 3.000 FUC-a-L H4 C4 O4 109.470 3.000 FUC-a-L O4 C4 C5 109.470 3.000 FUC-a-L C4 O4 HO4 109.470 3.000 FUC-a-L C4 C5 H5 108.340 3.000 FUC-a-L C4 C5 C6 111.000 3.000 FUC-a-L C4 C5 O5 109.470 3.000 FUC-a-L H5 C5 C6 108.340 3.000 FUC-a-L C6 C5 O5 109.470 3.000 FUC-a-L C5 C6 H61 109.470 3.000 FUC-a-L C5 C6 H62 109.470 3.000 FUC-a-L C5 C6 H63 109.470 3.000 FUC-a-L H61 C6 H62 109.470 3.000 FUC-a-L H62 C6 H63 109.470 3.000 FUC-a-L C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FUC-a-L var_1 C1 C2 O2 HO2 0.000 20.000 1 FUC-a-L var_2 C1 C2 C3 C4 56.159 20.000 3 FUC-a-L var_3 C2 C3 O3 HO3 0.000 20.000 1 FUC-a-L var_4 C2 C3 C4 C5 -57.253 20.000 3 FUC-a-L var_5 C3 C4 O4 HO4 0.000 20.000 1 FUC-a-L var_6 C3 C4 C5 O5 59.035 20.000 3 FUC-a-L var_7 C4 C5 C6 H63 0.000 20.000 1 FUC-a-L var_8 C4 C5 O5 C1 -62.082 20.000 3 FUC-a-L var_9 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign # L_pyranose FUC-a-L chir_01 C5 C4 O5 C6 negativ FUC-a-L chir_02 C4 C3 O4 C5 positiv FUC-a-L chir_03 C3 C2 O3 C4 positiv FUC-a-L chir_04 C2 C1 O2 C3 negativ FUC-a-L chir_05 C1 O1 O5 C2 negativ # alpha # data_comp_GAL-b-D # 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 GAL-b-D C1 C CH1 0.000 GAL-b-D H1 H HCH1 0.000 GAL-b-D O1 C OH1 0.000 GAL-b-D HO1 H HOH1 0.000 GAL-b-D C2 C CH1 0.000 GAL-b-D H2 H HCH1 0.000 GAL-b-D O2 O OH1 0.000 GAL-b-D HO2 H HOH1 0.000 GAL-b-D C3 C CH1 0.000 GAL-b-D H3 H HCH1 0.000 GAL-b-D O3 O OH1 0.000 GAL-b-D HO3 H HOH1 0.000 GAL-b-D C4 C CH1 0.000 GAL-b-D H4 H HCH1 0.000 GAL-b-D O4 O OH1 0.000 GAL-b-D HO4 H HOH1 0.000 GAL-b-D C5 C CH1 0.000 GAL-b-D H5 H HCH1 0.000 GAL-b-D C6 C CH2 0.000 GAL-b-D H61 H HCH2 0.000 GAL-b-D H62 H HCH2 0.000 GAL-b-D O6 O OH1 0.000 GAL-b-D HO6 H HOH1 0.000 GAL-b-D O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GAL-b-D C1 n/a C2 START GAL-b-D H1 C1 . . GAL-b-D O1 C1 HO1 . GAL-b-D HO1 O1 . . GAL-b-D C2 C1 C3 . GAL-b-D H2 C2 . . GAL-b-D O2 C2 HO2 . GAL-b-D HO2 O2 . . GAL-b-D C3 C2 C4 . GAL-b-D H3 C3 . . GAL-b-D O3 C3 HO3 . GAL-b-D HO3 O3 . . GAL-b-D C4 C3 C5 . GAL-b-D H4 C4 . . GAL-b-D O4 C4 HO4 . GAL-b-D HO4 O4 . . GAL-b-D C5 C4 O5 . GAL-b-D H5 C5 . . GAL-b-D C6 C5 O6 . GAL-b-D H61 C6 . . GAL-b-D H62 C6 . . GAL-b-D O6 C6 HO6 . GAL-b-D HO6 O6 . . GAL-b-D O5 C5 . END GAL-b-D O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GAL-b-D O1 C1 coval 1.410 0.020 GAL-b-D C2 C1 coval 1.524 0.020 GAL-b-D O2 C2 coval 1.410 0.020 GAL-b-D C3 C2 coval 1.524 0.020 GAL-b-D O3 C3 coval 1.410 0.020 GAL-b-D C4 C3 coval 1.524 0.020 GAL-b-D O4 C4 coval 1.410 0.020 GAL-b-D C5 C4 coval 1.524 0.020 GAL-b-D C6 C5 coval 1.524 0.020 GAL-b-D O6 C6 coval 1.410 0.020 GAL-b-D O5 C5 coval 1.410 0.020 GAL-b-D H1 C1 coval 1.090 0.020 GAL-b-D HO1 O1 coval 0.980 0.020 GAL-b-D H2 C2 coval 1.090 0.020 GAL-b-D HO2 O2 coval 0.980 0.020 GAL-b-D H3 C3 coval 1.090 0.020 GAL-b-D HO3 O3 coval 0.980 0.020 GAL-b-D H4 C4 coval 1.090 0.020 GAL-b-D HO4 O4 coval 0.980 0.020 GAL-b-D H5 C5 coval 1.090 0.020 GAL-b-D H61 C6 coval 1.090 0.020 GAL-b-D H62 C6 coval 1.090 0.020 GAL-b-D HO6 O6 coval 0.980 0.020 GAL-b-D C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GAL-b-D H1 C1 O1 109.470 3.000 GAL-b-D O1 C1 C2 109.470 3.000 GAL-b-D H1 C1 O5 109.470 3.000 GAL-b-D H1 C1 C2 109.470 3.000 GAL-b-D C2 C1 O5 109.470 3.000 GAL-b-D O1 C1 O5 109.470 3.000 GAL-b-D C1 O1 HO1 109.470 3.000 GAL-b-D C1 C2 H2 108.340 3.000 GAL-b-D C1 C2 O2 109.470 3.000 GAL-b-D C1 C2 C3 111.000 3.000 GAL-b-D H2 C2 O2 109.470 3.000 GAL-b-D O2 C2 C3 109.470 3.000 GAL-b-D C2 O2 HO2 109.470 3.000 GAL-b-D C2 C3 H3 108.340 3.000 GAL-b-D C2 C3 O3 109.470 3.000 GAL-b-D C2 C3 C4 111.000 3.000 GAL-b-D H3 C3 O3 109.470 3.000 GAL-b-D O3 C3 C4 109.470 3.000 GAL-b-D C3 O3 HO3 109.470 3.000 GAL-b-D C3 C4 H4 108.340 3.000 GAL-b-D C3 C4 O4 109.470 3.000 GAL-b-D C3 C4 C5 111.000 3.000 GAL-b-D H4 C4 O4 109.470 3.000 GAL-b-D O4 C4 C5 109.470 3.000 GAL-b-D C4 O4 HO4 109.470 3.000 GAL-b-D C4 C5 H5 108.340 3.000 GAL-b-D C4 C5 C6 111.000 3.000 GAL-b-D C4 C5 O5 109.470 3.000 GAL-b-D H5 C5 C6 108.340 3.000 GAL-b-D C6 C5 O5 109.470 3.000 GAL-b-D C5 C6 H61 109.470 3.000 GAL-b-D C5 C6 H62 109.470 3.000 GAL-b-D C5 C6 O6 109.470 3.000 GAL-b-D H61 C6 H62 107.900 3.000 GAL-b-D H62 C6 O6 109.470 3.000 GAL-b-D C6 O6 HO6 109.470 3.000 GAL-b-D C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GAL-b-D var_1 C1 C2 O2 HO2 0.000 20.000 1 GAL-b-D var_2 C1 C2 C3 C4 -54.967 20.000 3 GAL-b-D var_3 C2 C3 O3 HO3 0.000 20.000 1 GAL-b-D var_4 C2 C3 C4 C5 56.467 20.000 3 GAL-b-D var_5 C3 C4 O4 HO4 0.000 20.000 1 GAL-b-D var_6 C3 C4 C5 O5 -56.729 20.000 3 GAL-b-D var_7 C4 C5 C6 O6 176.307 20.000 3 GAL-b-D var_8 C5 C6 O6 HO6 0.000 20.000 1 GAL-b-D var_9 C4 C5 O5 C1 65.703 20.000 3 GAL-b-D var_10 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GAL-b-D chir_01 C5 C4 O5 C6 positiv GAL-b-D chir_02 C4 C3 O4 C5 negativ GAL-b-D chir_03 C3 C2 O3 C4 negativ GAL-b-D chir_04 C2 C1 O2 C3 positiv GAL-b-D chir_05 C1 O1 O5 C2 positiv # data_comp_GLC-b-D # 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 GLC-b-D C1 C CH1 0.000 GLC-b-D H1 H HCH1 0.000 GLC-b-D O1 C OH1 0.000 GLC-b-D HO1 H HOH1 0.000 GLC-b-D C2 C CH1 0.000 GLC-b-D H2 H HCH1 0.000 GLC-b-D O2 O OH1 0.000 GLC-b-D HO2 H HOH1 0.000 GLC-b-D C3 C CH1 0.000 GLC-b-D H3 H HCH1 0.000 GLC-b-D O3 O OH1 0.000 GLC-b-D HO3 H HOH1 0.000 GLC-b-D C4 C CH1 0.000 GLC-b-D H4 H HCH1 0.000 GLC-b-D O4 O OH1 0.000 GLC-b-D HO4 H HOH1 0.000 GLC-b-D C5 C CH1 0.000 GLC-b-D H5 H HCH1 0.000 GLC-b-D C6 C CH2 0.000 GLC-b-D H61 H HCH2 0.000 GLC-b-D H62 H HCH2 0.000 GLC-b-D O6 O OH1 0.000 GLC-b-D HO6 H HOH1 0.000 GLC-b-D O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GLC-b-D C1 n/a C2 START GLC-b-D H1 C1 . . GLC-b-D O1 C1 HO1 . GLC-b-D HO1 O1 . . GLC-b-D C2 C1 C3 . GLC-b-D H2 C2 . . GLC-b-D O2 C2 HO2 . GLC-b-D HO2 O2 . . GLC-b-D C3 C2 C4 . GLC-b-D H3 C3 . . GLC-b-D O3 C3 HO3 . GLC-b-D HO3 O3 . . GLC-b-D C4 C3 C5 . GLC-b-D H4 C4 . . GLC-b-D O4 C4 HO4 . GLC-b-D HO4 O4 . . GLC-b-D C5 C4 O5 . GLC-b-D H5 C5 . . GLC-b-D C6 C5 O6 . GLC-b-D H61 C6 . . GLC-b-D H62 C6 . . GLC-b-D O6 C6 HO6 . GLC-b-D HO6 O6 . . GLC-b-D O5 C5 . END GLC-b-D O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GLC-b-D O1 C1 coval 1.410 0.020 GLC-b-D C2 C1 coval 1.524 0.020 GLC-b-D O2 C2 coval 1.410 0.020 GLC-b-D C3 C2 coval 1.524 0.020 GLC-b-D O3 C3 coval 1.410 0.020 GLC-b-D C4 C3 coval 1.524 0.020 GLC-b-D O4 C4 coval 1.410 0.020 GLC-b-D C5 C4 coval 1.524 0.020 GLC-b-D C6 C5 coval 1.524 0.020 GLC-b-D O6 C6 coval 1.410 0.020 GLC-b-D O5 C5 coval 1.410 0.020 GLC-b-D H1 C1 coval 1.090 0.020 GLC-b-D HO1 O1 coval 0.980 0.020 GLC-b-D H2 C2 coval 1.090 0.020 GLC-b-D HO2 O2 coval 0.980 0.020 GLC-b-D H3 C3 coval 1.090 0.020 GLC-b-D HO3 O3 coval 0.980 0.020 GLC-b-D H4 C4 coval 1.090 0.020 GLC-b-D HO4 O4 coval 0.980 0.020 GLC-b-D H5 C5 coval 1.090 0.020 GLC-b-D H61 C6 coval 1.090 0.020 GLC-b-D H62 C6 coval 1.090 0.020 GLC-b-D HO6 O6 coval 0.980 0.020 GLC-b-D C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GLC-b-D H1 C1 O1 109.470 3.000 GLC-b-D O1 C1 C2 109.470 3.000 GLC-b-D H1 C1 O5 109.470 3.000 GLC-b-D C2 C1 O5 109.470 3.000 GLC-b-D O1 C1 O5 109.470 3.000 GLC-b-D H1 C1 C2 109.470 3.000 GLC-b-D C1 O1 HO1 109.470 3.000 GLC-b-D C1 C2 H2 108.340 3.000 GLC-b-D C1 C2 O2 109.470 3.000 GLC-b-D C1 C2 C3 111.000 3.000 GLC-b-D H2 C2 O2 109.470 3.000 GLC-b-D O2 C2 C3 109.470 3.000 GLC-b-D C2 O2 HO2 109.470 3.000 GLC-b-D C2 C3 H3 108.340 3.000 GLC-b-D C2 C3 O3 109.470 3.000 GLC-b-D C2 C3 C4 111.000 3.000 GLC-b-D H3 C3 O3 109.470 3.000 GLC-b-D O3 C3 C4 109.470 3.000 GLC-b-D C3 O3 HO3 109.470 3.000 GLC-b-D C3 C4 H4 108.340 3.000 GLC-b-D C3 C4 O4 109.470 3.000 GLC-b-D C3 C4 C5 111.000 3.000 GLC-b-D H4 C4 O4 109.470 3.000 GLC-b-D O4 C4 C5 109.470 3.000 GLC-b-D C4 O4 HO4 109.470 3.000 GLC-b-D C4 C5 H5 108.340 3.000 GLC-b-D C4 C5 C6 111.000 3.000 GLC-b-D C4 C5 O5 109.470 3.000 GLC-b-D H5 C5 C6 108.340 3.000 GLC-b-D C6 C5 O5 109.470 3.000 GLC-b-D C5 C6 H61 109.470 3.000 GLC-b-D C5 C6 H62 109.470 3.000 GLC-b-D C5 C6 O6 109.470 3.000 GLC-b-D H61 C6 H62 107.900 3.000 GLC-b-D H62 C6 O6 109.470 3.000 GLC-b-D C6 O6 HO6 109.470 3.000 GLC-b-D C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GLC-b-D var_1 C1 C2 O2 HO2 0.000 20.000 1 GLC-b-D var_2 C1 C2 C3 C4 -50.095 20.000 3 GLC-b-D var_3 C2 C3 O3 HO3 0.000 20.000 1 GLC-b-D var_4 C2 C3 C4 C5 42.508 20.000 3 GLC-b-D var_5 C3 C4 O4 HO4 0.000 20.000 1 GLC-b-D var_6 C3 C4 C5 O5 -43.914 20.000 3 GLC-b-D var_7 C4 C5 C6 O6 175.526 20.000 3 GLC-b-D var_8 C5 C6 O6 HO6 0.000 20.000 1 GLC-b-D var_9 C4 C5 O5 C1 55.889 20.000 3 GLC-b-D var_10 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GLC-b-D chir_01 C5 C4 O5 C6 positiv GLC-b-D chir_02 C4 C3 O4 C5 positiv GLC-b-D chir_03 C3 C2 O3 C4 negativ GLC-b-D chir_04 C2 C1 O2 C3 positiv GLC-b-D chir_05 C1 O1 O5 C2 positiv # data_comp_XYL # 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 XYL C1 C CH1 0.000 XYL H1 H HCH1 0.000 XYL O1 O OH1 0.000 XYL HO1 H HOH1 0.000 XYL C2 C CH1 0.000 XYL H2 H HCH1 0.000 XYL O2 O OH1 0.000 XYL HO2 H HOH1 0.000 XYL C3 C CH1 0.000 XYL H3 H HCH1 0.000 XYL O3 O OH1 0.000 XYL HO3 H HOH1 0.000 XYL C4 C CH1 0.000 XYL H4 H HCH1 0.000 XYL C5 C CH2 0.000 XYL H51 H HCH2 0.000 XYL H52 H HCH2 0.000 XYL O5 O OH1 0.000 XYL HO5 H HOH1 0.000 XYL O4 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type XYL C1 n/a C2 START XYL H1 C1 . . XYL O1 C1 HO1 . XYL HO1 O1 . . XYL C2 C1 C3 . XYL H2 C2 . . XYL O2 C2 HO2 . XYL HO2 O2 . . XYL C3 C2 C4 . XYL H3 C3 . . XYL O3 C3 HO3 . XYL HO3 O3 . . XYL C4 C3 O4 . XYL H4 C4 . . XYL C5 C4 O5 . XYL H51 C5 . . XYL H52 C5 . . XYL O5 C5 HO5 . XYL HO5 O5 . . XYL O4 C4 . END XYL O4 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd XYL O1 C1 coval 1.410 0.020 XYL C2 C1 coval 1.524 0.020 XYL O2 C2 coval 1.410 0.020 XYL C3 C2 coval 1.524 0.020 XYL O3 C3 coval 1.410 0.020 XYL C4 C3 coval 1.524 0.020 XYL C5 C4 coval 1.524 0.020 XYL O5 C5 coval 1.410 0.020 XYL O4 C4 coval 1.410 0.020 XYL H1 C1 coval 1.090 0.020 XYL HO1 O1 coval 0.980 0.020 XYL H2 C2 coval 1.090 0.020 XYL HO2 O2 coval 0.980 0.020 XYL H3 C3 coval 1.090 0.020 XYL HO3 O3 coval 0.980 0.020 XYL H4 C4 coval 1.090 0.020 XYL H51 C5 coval 1.090 0.020 XYL H52 C5 coval 1.090 0.020 XYL HO5 O5 coval 0.980 0.020 XYL C1 O4 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd XYL H1 C1 O1 109.470 3.000 XYL O1 C1 C2 109.470 3.000 XYL H1 C1 O4 109.470 3.000 XYL C2 C1 O4 109.470 3.000 XYL C1 O1 HO1 109.470 3.000 XYL C1 C2 H2 108.340 3.000 XYL C1 C2 O2 109.470 3.000 XYL C1 C2 C3 111.000 3.000 XYL H2 C2 O2 109.470 3.000 XYL O2 C2 C3 109.470 3.000 XYL C2 O2 HO2 109.470 3.000 XYL C2 C3 H3 108.340 3.000 XYL C2 C3 O3 109.470 3.000 XYL C2 C3 C4 111.000 3.000 XYL H3 C3 O3 109.470 3.000 XYL O3 C3 C4 109.470 3.000 XYL C3 O3 HO3 109.470 3.000 XYL C3 C4 H4 108.340 3.000 XYL C3 C4 C5 111.000 3.000 XYL C3 C4 O4 109.470 3.000 XYL H4 C4 C5 108.340 3.000 XYL C5 C4 O4 109.470 3.000 XYL C4 C5 H51 109.470 3.000 XYL C4 C5 H52 109.470 3.000 XYL C4 C5 O5 109.470 3.000 XYL H51 C5 H52 107.900 3.000 XYL H52 C5 O5 109.470 3.000 XYL C5 O5 HO5 109.470 3.000 XYL C4 O4 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period XYL var_1 C4 O4 C1 C2 64.968 20.000 3 XYL var_2 O4 C1 O1 HO1 0.000 20.000 1 XYL var_3 O4 C1 C2 C3 -47.661 20.000 3 XYL var_4 C1 C2 O2 HO2 0.000 20.000 1 XYL var_5 C1 C2 C3 C4 -174.654 20.000 3 XYL var_6 C2 C3 O3 HO3 0.000 20.000 1 XYL var_7 C2 C3 C4 O4 -82.568 20.000 3 XYL var_8 C3 C4 C5 O5 -46.730 20.000 3 XYL var_9 C4 C5 O5 HO5 0.000 20.000 1 XYL var_10 C3 C4 O4 C1 31.632 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign XYL chir_01 C3 C2 O3 C4 negativ XYL chir_02 C4 C3 O4 C5 positiv XYL chir_03 C2 C1 O2 C3 positiv XYL chir_04 C1 O1 O4 C2 positiv # data_comp_DRB # 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 DRB C1 C CH1 0.000 DRB H1 H HCH1 0.000 DRB O1 O OH1 0.000 DRB HO1 H HOH1 0.000 DRB C2 C CH2 0.000 DRB H21 H HCH2 0.000 DRB H22 H HCH2 0.000 DRB C3 C CH1 0.000 DRB H3 H HCH1 0.000 DRB O3 O OH1 0.000 DRB HO3 H HOH1 0.000 DRB C4 C CH1 0.000 DRB H4 H HCH1 0.000 DRB C5 C CH2 0.000 DRB H51 H HCH2 0.000 DRB H52 H HCH2 0.000 DRB O5 O OH1 0.000 DRB HO5 H HOH1 0.000 DRB O4 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DRB C1 n/a C2 START DRB H1 C1 . . DRB O1 C1 HO1 . DRB HO1 O1 . . DRB C2 C1 C3 . DRB H21 C2 . . DRB H22 C2 . . DRB C3 C2 C4 . DRB H3 C3 . . DRB O3 C3 HO3 . DRB HO3 O3 . . DRB C4 C3 O4 . DRB H4 C4 . . DRB C5 C4 O5 . DRB H51 C5 . . DRB H52 C5 . . DRB O5 C5 HO5 . DRB HO5 O5 . . DRB O4 C4 . END DRB O4 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DRB O1 C1 coval 1.410 0.020 DRB C2 C1 coval 1.524 0.020 DRB C3 C2 coval 1.524 0.020 DRB O3 C3 coval 1.410 0.020 DRB C4 C3 coval 1.524 0.020 DRB C5 C4 coval 1.524 0.020 DRB O5 C5 coval 1.410 0.020 DRB O4 C4 coval 1.410 0.020 DRB H1 C1 coval 1.090 0.020 DRB HO1 O1 coval 0.980 0.020 DRB H21 C2 coval 1.090 0.020 DRB H22 C2 coval 1.090 0.020 DRB H3 C3 coval 1.090 0.020 DRB HO3 O3 coval 0.980 0.020 DRB H4 C4 coval 1.090 0.020 DRB H51 C5 coval 1.090 0.020 DRB H52 C5 coval 1.090 0.020 DRB HO5 O5 coval 0.980 0.020 DRB C1 O4 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DRB H1 C1 O1 109.470 3.000 DRB O1 C1 C2 109.470 3.000 DRB H1 C1 O4 109.470 3.000 DRB C2 C1 O4 109.470 3.000 DRB C1 O1 HO1 109.470 3.000 DRB C1 C2 H21 109.470 3.000 DRB C1 C2 H22 109.470 3.000 DRB C1 C2 C3 111.000 3.000 DRB H21 C2 H22 107.900 3.000 DRB H22 C2 C3 109.470 3.000 DRB C2 C3 H3 108.340 3.000 DRB C2 C3 O3 109.470 3.000 DRB C2 C3 C4 111.000 3.000 DRB H3 C3 O3 109.470 3.000 DRB O3 C3 C4 109.470 3.000 DRB C3 O3 HO3 109.470 3.000 DRB C3 C4 H4 108.340 3.000 DRB C3 C4 C5 111.000 3.000 DRB C3 C4 O4 109.470 3.000 DRB H4 C4 C5 108.340 3.000 DRB C5 C4 O4 109.470 3.000 DRB C4 C5 H51 109.470 3.000 DRB C4 C5 H52 109.470 3.000 DRB C4 C5 O5 109.470 3.000 DRB H51 C5 H52 107.900 3.000 DRB H52 C5 O5 109.470 3.000 DRB C5 O5 HO5 109.470 3.000 DRB C4 O4 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DRB var_1 C4 O4 C1 C2 -3.094 20.000 3 DRB var_2 O4 C1 O1 HO1 0.000 20.000 1 DRB var_3 O4 C1 C2 C3 -17.702 20.000 3 DRB var_4 C1 C2 C3 C4 29.495 20.000 3 DRB var_5 C2 C3 O3 HO3 0.000 20.000 1 DRB var_6 C2 C3 C4 O4 -33.177 20.000 3 DRB var_7 C3 C4 C5 O5 179.411 20.000 3 DRB var_8 C4 C5 O5 HO5 0.000 20.000 1 DRB var_9 C3 C4 O4 C1 23.359 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign DRB chir_01 C3 C2 O3 C4 positiv DRB chir_02 C4 C3 O4 C5 positiv DRB chir_03 C1 O1 O4 C2 positiv # data_comp_RIB # 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 RIB C1 C CH1 0.000 RIB H1 H HCH1 0.000 RIB O1 O OH1 0.000 RIB HO1 H HOH1 0.000 RIB C2 C CH1 0.000 RIB H2 H HCH1 0.000 RIB O2 O OH1 0.000 RIB HO2 H HOH1 0.000 RIB C3 C CH1 0.000 RIB H3 H HCH1 0.000 RIB O3 O OH1 0.000 RIB HO3 H HOH1 0.000 RIB C4 C CH1 0.000 RIB H4 H HCH1 0.000 RIB C5 C CH2 0.000 RIB H51 H HCH2 0.000 RIB H52 H HCH2 0.000 RIB O5 O OH1 0.000 RIB HO5 H HOH1 0.000 RIB O4 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RIB C1 n/a C2 START RIB H1 C1 . . RIB O1 C1 HO1 . RIB HO1 O1 . . RIB C2 C1 C3 . RIB H2 C2 . . RIB O2 C2 HO2 . RIB HO2 O2 . . RIB C3 C2 C4 . RIB H3 C3 . . RIB O3 C3 HO3 . RIB HO3 O3 . . RIB C4 C3 O4 . RIB H4 C4 . . RIB C5 C4 O5 . RIB H51 C5 . . RIB H52 C5 . . RIB O5 C5 HO5 . RIB HO5 O5 . . RIB O4 C4 . END RIB O4 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd RIB O1 C1 coval 1.410 0.020 RIB C2 C1 coval 1.524 0.020 RIB O2 C2 coval 1.410 0.020 RIB C3 C2 coval 1.524 0.020 RIB O3 C3 coval 1.410 0.020 RIB C4 C3 coval 1.524 0.020 RIB C5 C4 coval 1.524 0.020 RIB O5 C5 coval 1.410 0.020 RIB O4 C4 coval 1.410 0.020 RIB H1 C1 coval 1.090 0.020 RIB HO1 O1 coval 0.980 0.020 RIB H2 C2 coval 1.090 0.020 RIB HO2 O2 coval 0.980 0.020 RIB H3 C3 coval 1.090 0.020 RIB HO3 O3 coval 0.980 0.020 RIB H4 C4 coval 1.090 0.020 RIB H51 C5 coval 1.090 0.020 RIB H52 C5 coval 1.090 0.020 RIB HO5 O5 coval 0.980 0.020 RIB C1 O4 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RIB H1 C1 O1 109.470 3.000 RIB O1 C1 C2 109.470 3.000 RIB H1 C1 O4 109.470 3.000 RIB C2 C1 O4 109.470 3.000 RIB C1 O1 HO1 109.470 3.000 RIB C1 C2 H2 108.340 3.000 RIB C1 C2 O2 109.470 3.000 RIB C1 C2 C3 111.000 3.000 RIB H2 C2 O2 109.470 3.000 RIB O2 C2 C3 109.470 3.000 RIB C2 O2 HO2 109.470 3.000 RIB C2 C3 H3 108.340 3.000 RIB C2 C3 O3 109.470 3.000 RIB C2 C3 C4 111.000 3.000 RIB H3 C3 O3 109.470 3.000 RIB O3 C3 C4 109.470 3.000 RIB C3 O3 HO3 109.470 3.000 RIB C3 C4 H4 108.340 3.000 RIB C3 C4 C5 111.000 3.000 RIB C3 C4 O4 109.470 3.000 RIB H4 C4 C5 108.340 3.000 RIB C5 C4 O4 109.470 3.000 RIB C4 C5 H51 109.470 3.000 RIB C4 C5 H52 109.470 3.000 RIB C4 C5 O5 109.470 3.000 RIB H51 C5 H52 107.900 3.000 RIB H52 C5 O5 109.470 3.000 RIB C5 O5 HO5 109.470 3.000 RIB C4 O4 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period RIB var_1 C4 O4 C1 C2 -3.094 20.000 3 RIB var_2 O4 C1 O1 HO1 0.000 20.000 1 RIB var_3 O4 C1 C2 C3 -17.702 20.000 3 RIB var_4 C1 C2 O2 HO2 0.000 20.000 1 RIB var_5 C1 C2 C3 C4 29.495 20.000 3 RIB var_6 C2 C3 O3 HO3 0.000 20.000 1 RIB var_7 C2 C3 C4 O4 -33.177 20.000 3 RIB var_8 C3 C4 C5 O5 179.411 20.000 3 RIB var_9 C4 C5 O5 HO5 0.000 20.000 1 RIB var_10 C3 C4 O4 C1 23.359 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RIB chir_01 C3 C2 O3 C4 positiv RIB chir_02 C4 C3 O4 C5 positiv RIB chir_03 C2 C1 O2 C3 positiv RIB chir_04 C1 O1 O4 C2 positiv # data_comp_FRC # 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 FRC C2 C CT 0.000 FRC O2 O OH1 0.000 FRC HO2 H HOH1 0.000 FRC C1 C CH2 0.000 FRC H11 H HCH2 0.000 FRC H12 H HCH2 0.000 FRC O1 C OH1 0.000 FRC HO1 H HOH1 0.000 FRC C3 C CH1 0.000 FRC H3 H HCH1 0.000 FRC O3 O OH1 0.000 FRC HO3 H HOH1 0.000 FRC C4 C CH1 0.000 FRC H4 H HCH1 0.000 FRC O44 O OH1 0.000 FRC HO44 H HOH1 0.000 FRC C5 C CH1 0.000 FRC H5 H HCH1 0.000 FRC C6 C CH2 0.000 FRC H61 H HCH2 0.000 FRC H62 H HCH2 0.000 FRC O6 O OH1 0.000 FRC HO6 H HOH1 0.000 FRC O4 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FRC C2 n/a C3 START FRC O2 C2 HO2 . FRC HO2 O2 . . FRC C1 C2 O1 . FRC H11 C1 . . FRC H12 C1 . . FRC O1 C1 HO1 . FRC HO1 O1 . . FRC C3 C2 C4 . FRC H3 C3 . . FRC O3 C3 HO3 . FRC HO3 O3 . . FRC C4 C3 C5 . FRC H4 C4 . . FRC O44 C4 HO44 . FRC HO44 O44 . . FRC C5 C4 O4 . FRC H5 C5 . . FRC C6 C5 O6 . FRC H61 C6 . . FRC H62 C6 . . FRC O6 C6 HO6 . FRC HO6 O6 . . FRC O4 C5 . END FRC O4 C2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FRC C1 C2 coval 1.524 0.020 FRC O1 C1 coval 1.410 0.020 FRC O2 C2 coval 1.410 0.020 FRC C3 C2 coval 1.524 0.020 FRC O3 C3 coval 1.410 0.020 FRC C4 C3 coval 1.524 0.020 FRC O44 C4 coval 1.410 0.020 FRC C5 C4 coval 1.524 0.020 FRC C6 C5 coval 1.524 0.020 FRC O6 C6 coval 1.410 0.020 FRC O4 C5 coval 1.410 0.020 FRC H11 C1 coval 1.090 0.020 FRC H12 C1 coval 1.090 0.020 FRC HO1 O1 coval 0.980 0.020 FRC HO2 O2 coval 0.980 0.020 FRC H3 C3 coval 1.090 0.020 FRC HO3 O3 coval 0.980 0.020 FRC H4 C4 coval 1.090 0.020 FRC HO44 O44 coval 0.980 0.020 FRC H5 C5 coval 1.090 0.020 FRC H61 C6 coval 1.090 0.020 FRC H62 C6 coval 1.090 0.020 FRC HO6 O6 coval 0.980 0.020 FRC C2 O4 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FRC C2 C1 H11 109.470 3.000 FRC C2 C1 H12 109.470 3.000 FRC C2 C1 O1 109.470 3.000 FRC H11 C1 H12 107.900 3.000 FRC H12 C1 O1 109.470 3.000 FRC C1 O1 HO1 109.470 3.000 FRC O2 C2 C1 109.470 3.000 FRC C1 C2 C3 111.000 3.000 FRC O2 C2 O4 109.470 3.000 FRC C3 C2 O4 109.470 3.000 FRC C2 O2 HO2 109.470 3.000 FRC C2 C3 H3 108.340 3.000 FRC C2 C3 O3 109.470 3.000 FRC C2 C3 C4 111.000 3.000 FRC H3 C3 O3 109.470 3.000 FRC O3 C3 C4 109.470 3.000 FRC C3 O3 HO3 109.470 3.000 FRC C3 C4 H4 108.340 3.000 FRC C3 C4 O44 109.470 3.000 FRC C3 C4 C5 111.000 3.000 FRC H4 C4 O44 109.470 3.000 FRC O44 C4 C5 109.470 3.000 FRC C4 O44 HO44 109.470 3.000 FRC C4 C5 H5 108.340 3.000 FRC C4 C5 C6 111.000 3.000 FRC C4 C5 O4 109.470 3.000 FRC H5 C5 C6 108.340 3.000 FRC C6 C5 O4 109.470 3.000 FRC C5 C6 H61 109.470 3.000 FRC C5 C6 H62 109.470 3.000 FRC C5 C6 O6 109.470 3.000 FRC H61 C6 H62 107.900 3.000 FRC H62 C6 O6 109.470 3.000 FRC C6 O6 HO6 109.470 3.000 FRC C5 O4 C2 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FRC var_1 O4 C2 C1 O1 0.000 20.000 1 FRC var_2 C2 C1 O1 HO1 0.000 20.000 1 FRC var_3 C5 O4 C2 C3 -3.094 20.000 1 FRC var_4 O4 C2 O2 HO2 0.000 20.000 1 FRC var_5 O4 C2 C3 C4 -17.702 20.000 1 FRC var_6 C2 C3 O3 HO3 0.000 20.000 1 FRC var_7 C2 C3 C4 C5 29.495 20.000 3 FRC var_8 C3 C4 O44 HO44 0.000 20.000 1 FRC var_9 C3 C4 C5 O4 -33.177 20.000 3 FRC var_10 C4 C5 C6 O6 179.411 20.000 3 FRC var_11 C5 C6 O6 HO6 0.000 20.000 1 FRC var_12 C4 C5 O4 C2 23.359 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FRC chir_01 C5 C4 O4 C6 positiv FRC chir_02 C4 C3 O44 C5 positiv FRC chir_03 C3 C2 O3 C4 negativ FRC chir_04 C2 C1 O4 C3 positiv # data_comp_FRU # 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 FRU C2 C CT 0.000 FRU O2 O OH1 0.000 FRU HO2 H HOH1 0.000 FRU C1 C CH2 0.000 FRU H11 H HCH2 0.000 FRU H12 H HCH2 0.000 FRU O1 C OH1 0.000 FRU HO1 H HOH1 0.000 FRU C3 C CH1 0.000 FRU H3 H HCH1 0.000 FRU O3 O OH1 0.000 FRU HO3 H HOH1 0.000 FRU C4 C CH1 0.000 FRU H4 H HCH1 0.000 FRU O4 O OH1 0.000 FRU HO4 H HOH1 0.000 FRU C5 C CH1 0.000 FRU H5 H HCH1 0.000 FRU C6 C CH2 0.000 FRU H61 H HCH2 0.000 FRU H62 H HCH2 0.000 FRU O6 O OH1 0.000 FRU HO6 H HOH1 0.000 FRU O44 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FRU C2 n/a C3 START FRU O2 C2 HO2 . FRU HO2 O2 . . FRU C1 C2 O1 . FRU H11 C1 . . FRU H12 C1 . . FRU O1 C1 HO1 . FRU HO1 O1 . . FRU C3 C2 C4 . FRU H3 C3 . . FRU O3 C3 HO3 . FRU HO3 O3 . . FRU C4 C3 C5 . FRU H4 C4 . . FRU O4 C4 HO4 . FRU HO4 O4 . . FRU C5 C4 O44 . FRU H5 C5 . . FRU C6 C5 O6 . FRU H61 C6 . . FRU H62 C6 . . FRU O6 C6 HO6 . FRU HO6 O6 . . FRU O44 C5 . END FRU O44 C2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FRU C1 C2 coval 1.524 0.020 FRU O1 C1 coval 1.410 0.020 FRU O2 C2 coval 1.410 0.020 FRU C3 C2 coval 1.524 0.020 FRU O3 C3 coval 1.410 0.020 FRU C4 C3 coval 1.524 0.020 FRU O4 C4 coval 1.410 0.020 FRU C5 C4 coval 1.524 0.020 FRU C6 C5 coval 1.524 0.020 FRU O6 C6 coval 1.410 0.020 FRU O44 C5 coval 1.410 0.020 FRU H11 C1 coval 1.090 0.020 FRU H12 C1 coval 1.090 0.020 FRU HO1 O1 coval 0.980 0.020 FRU HO2 O2 coval 0.980 0.020 FRU H3 C3 coval 1.090 0.020 FRU HO3 O3 coval 0.980 0.020 FRU H4 C4 coval 1.090 0.020 FRU HO4 O4 coval 0.980 0.020 FRU H5 C5 coval 1.090 0.020 FRU H61 C6 coval 1.090 0.020 FRU H62 C6 coval 1.090 0.020 FRU HO6 O6 coval 0.980 0.020 FRU C2 O44 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FRU C2 C1 H11 109.470 3.000 FRU C2 C1 H12 109.470 3.000 FRU C2 C1 O1 109.470 3.000 FRU H11 C1 H12 107.900 3.000 FRU H12 C1 O1 109.470 3.000 FRU C1 O1 HO1 109.470 3.000 FRU O2 C2 C1 109.470 3.000 FRU C1 C2 C3 111.000 3.000 FRU O2 C2 O44 109.470 3.000 FRU C3 C2 O44 109.470 3.000 FRU C2 O2 HO2 109.470 3.000 FRU C2 C3 H3 108.340 3.000 FRU C2 C3 O3 109.470 3.000 FRU C2 C3 C4 111.000 3.000 FRU H3 C3 O3 109.470 3.000 FRU O3 C3 C4 109.470 3.000 FRU C3 O3 HO3 109.470 3.000 FRU C3 C4 H4 108.340 3.000 FRU C3 C4 O4 109.470 3.000 FRU C3 C4 C5 111.000 3.000 FRU H4 C4 O4 109.470 3.000 FRU O4 C4 C5 109.470 3.000 FRU C4 O4 HO4 109.470 3.000 FRU C4 C5 H5 108.340 3.000 FRU C4 C5 C6 111.000 3.000 FRU C4 C5 O44 109.470 3.000 FRU H5 C5 C6 108.340 3.000 FRU C6 C5 O44 109.470 3.000 FRU C5 C6 H61 109.470 3.000 FRU C5 C6 H62 109.470 3.000 FRU C5 C6 O6 109.470 3.000 FRU H61 C6 H62 107.900 3.000 FRU H62 C6 O6 109.470 3.000 FRU C6 O6 HO6 109.470 3.000 FRU C5 O44 C2 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FRU var_1 O44 C2 C1 O1 0.000 20.000 1 FRU var_2 C2 C1 O1 HO1 0.000 20.000 1 FRU var_3 C5 O44 C2 C3 -3.094 20.000 1 FRU var_4 O44 C2 O2 HO2 0.000 20.000 1 FRU var_5 O44 C2 C3 C4 -17.702 20.000 1 FRU var_6 C2 C3 O3 HO3 0.000 20.000 1 FRU var_7 C2 C3 C4 C5 29.495 20.000 3 FRU var_8 C3 C4 O4 HO4 0.000 20.000 1 FRU var_9 C3 C4 C5 O44 -33.177 20.000 3 FRU var_10 C4 C5 C6 O6 179.411 20.000 3 FRU var_11 C5 C6 O6 HO6 0.000 20.000 1 FRU var_12 C4 C5 O44 C2 23.359 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FRU chir_01 C5 C4 O44 C6 positiv FRU chir_02 C4 C3 O4 C5 positiv FRU chir_03 C3 C2 O3 C4 negativ FRU chir_04 C2 C1 O44 C3 negativ # data_comp_XYS # 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 XYS C1 C C 0.000 XYS O1 O O 0.000 XYS C2 C CH1 0.000 XYS H2 H HCH1 0.000 XYS O2 O OH1 0.000 XYS HO2 H HOH1 0.000 XYS C3 C CH1 0.000 XYS H3 H HCH1 0.000 XYS O3 O OH1 0.000 XYS HO3 H HOH1 0.000 XYS C4 C CH1 0.000 XYS H4 H HCH1 0.000 XYS O4 O OH1 0.000 XYS HO4 H HOH1 0.000 XYS C5 C CH2 0.000 XYS H52 H HCH2 0.000 XYS H51 H HCH2 0.000 XYS O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type XYS C1 n/a C2 START XYS O1 C1 . . XYS C2 C1 C3 . XYS H2 C2 . . XYS O2 C2 HO2 . XYS HO2 O2 . . XYS C3 C2 C4 . XYS H3 C3 . . XYS O3 C3 HO3 . XYS HO3 O3 . . XYS C4 C3 C5 . XYS H4 C4 . . XYS O4 C4 HO4 . XYS HO4 O4 . . XYS C5 C4 O5 . XYS H52 C5 . . XYS H51 C5 . . XYS O5 C5 . END XYS C1 O5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd XYS C2 C1 coval 1.500 0.020 XYS C3 C2 coval 1.524 0.020 XYS C4 C3 coval 1.524 0.020 XYS C5 C4 coval 1.524 0.020 XYS O1 C1 coval 1.410 0.020 XYS O2 C2 coval 1.410 0.020 XYS O3 C3 coval 1.410 0.020 XYS O4 C4 coval 1.410 0.020 XYS O5 C5 coval 1.410 0.020 XYS H2 C2 coval 1.090 0.020 XYS H3 C3 coval 1.090 0.020 XYS H4 C4 coval 1.090 0.020 XYS H51 C5 coval 1.090 0.020 XYS H52 C5 coval 1.090 0.020 XYS HO2 O2 coval 0.980 0.020 XYS HO3 O3 coval 0.980 0.020 XYS HO4 O4 coval 0.980 0.020 XYS C1 O5 coval 1.350 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd XYS O1 C1 C2 120.500 3.000 XYS O1 C1 O5 119.000 3.000 XYS C2 C1 O5 120.000 3.000 XYS C1 C2 H2 108.810 3.000 XYS C1 C2 O2 109.470 3.000 XYS C1 C2 C3 109.470 3.000 XYS H2 C2 O2 109.470 3.000 XYS O2 C2 C3 109.470 3.000 XYS C2 C3 H3 108.340 3.000 XYS C2 C3 O3 109.470 3.000 XYS C2 C3 C4 111.000 3.000 XYS H3 C3 O3 109.470 3.000 XYS O3 C3 C4 109.470 3.000 XYS C3 C4 H4 108.340 3.000 XYS C3 C4 O4 109.470 3.000 XYS C3 C4 C5 111.000 3.000 XYS H4 C4 O4 109.470 3.000 XYS O4 C4 C5 109.470 3.000 XYS C4 C5 H52 109.470 3.000 XYS C4 C5 H51 109.470 3.000 XYS C4 C5 O5 109.470 3.000 XYS H52 C5 H51 107.900 3.000 XYS H51 C5 O5 109.470 3.000 XYS C2 O2 HO2 109.470 3.000 XYS C3 O3 HO3 109.470 3.000 XYS C4 O4 HO4 109.470 3.000 XYS C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period XYS var_1 C5 O5 C1 C2 -40.000 20.000 1 XYS var_2 O5 C1 C2 C3 60.000 20.000 1 XYS var_3 C1 C2 C3 C4 -60.000 20.000 1 XYS var_4 C2 C3 C4 C5 30.000 20.000 1 XYS var_5 C3 C4 C5 O5 0.000 20.000 1 XYS var_6 C1 C2 O2 HO2 0.000 20.000 1 XYS var_7 C2 C3 O3 HO3 0.000 20.000 1 XYS var_8 C3 C4 O4 HO4 0.000 20.000 1 XYS var_9 C4 C5 O5 C1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign XYS chir_01 C1 O5 O1 C2 positiv XYS chir_02 C2 C1 O2 C3 positiv XYS chir_03 C3 C2 O5 C4 negativ XYS chir_04 C4 C3 O4 C5 positiv # data_comp_XLS # 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 XLS C1 C C1 0.000 XLS H1 H HC1 0.000 XLS O1 O O 0.000 XLS C2 C CH1 0.000 XLS H2 H HCH1 0.000 XLS O2 O OH1 0.000 XLS HO2 H HOH1 0.000 XLS C3 C CH1 0.000 XLS H3 H HCH1 0.000 XLS O3 O OH1 0.000 XLS HO3 H HOH1 0.000 XLS C4 C CH1 0.000 XLS H4 H HCH1 0.000 XLS O4 O OH1 0.000 XLS HO4 H HOH1 0.000 XLS C5 C CH2 0.000 XLS H51 H HCH2 0.000 XLS H52 H HCH2 0.000 XLS O5 O OH1 0.000 XLS HO5 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type XLS C1 n/a C2 START XLS H1 C1 . . XLS O1 C1 . . XLS C2 C1 C3 . XLS H2 C2 . . XLS O2 C2 HO2 . XLS HO2 O2 . . XLS C3 C2 C4 . XLS H3 C3 . . XLS O3 C3 HO3 . XLS HO3 O3 . . XLS C4 C3 C5 . XLS H4 C4 . . XLS O4 C4 HO4 . XLS HO4 O4 . . XLS C5 C4 O5 . XLS H51 C5 . . XLS H52 C5 . . XLS O5 C5 HO5 . XLS HO5 O5 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd XLS C2 C1 coval 1.500 0.020 XLS C3 C2 coval 1.524 0.020 XLS C4 C3 coval 1.524 0.020 XLS C5 C4 coval 1.524 0.020 XLS O1 C1 coval 1.410 0.020 XLS O2 C2 coval 1.410 0.020 XLS O3 C3 coval 1.410 0.020 XLS O4 C4 coval 1.410 0.020 XLS O5 C5 coval 1.410 0.020 XLS H1 C1 coval 1.090 0.020 XLS H2 C2 coval 1.090 0.020 XLS H3 C3 coval 1.090 0.020 XLS H4 C4 coval 1.090 0.020 XLS H51 C5 coval 1.090 0.020 XLS H52 C5 coval 1.090 0.020 XLS HO2 O2 coval 0.980 0.020 XLS HO3 O3 coval 0.980 0.020 XLS HO4 O4 coval 0.980 0.020 XLS HO5 O5 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd XLS H1 C1 O1 120.000 3.000 XLS O1 C1 C2 120.000 3.000 XLS C1 C2 H2 108.810 3.000 XLS C1 C2 O2 109.470 3.000 XLS C1 C2 C3 109.470 3.000 XLS H2 C2 O2 109.470 3.000 XLS O2 C2 C3 109.470 3.000 XLS C2 C3 H3 108.340 3.000 XLS C2 C3 O3 109.470 3.000 XLS C2 C3 C4 111.000 3.000 XLS H3 C3 O3 109.470 3.000 XLS O3 C3 C4 109.470 3.000 XLS C3 C4 H4 108.340 3.000 XLS C3 C4 O4 109.470 3.000 XLS C3 C4 C5 111.000 3.000 XLS H4 C4 O4 109.470 3.000 XLS O4 C4 C5 109.470 3.000 XLS C4 C5 H51 109.470 3.000 XLS C4 C5 H52 109.470 3.000 XLS C4 C5 O5 109.470 3.000 XLS H51 C5 H52 107.900 3.000 XLS H52 C5 O5 109.470 3.000 XLS C2 O2 HO2 109.470 3.000 XLS C3 O3 HO3 109.470 3.000 XLS C4 O4 HO4 109.470 3.000 XLS C5 O5 HO5 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period XLS var_1 C1 C2 C3 C4 -160.000 20.000 1 XLS var_2 C2 C3 C4 C5 160.000 20.000 1 XLS var_3 C3 C4 C5 O5 -50.000 20.000 1 XLS var_4 C1 C2 O2 HO2 0.000 20.000 1 XLS var_5 C2 C3 O3 HO3 0.000 20.000 1 XLS var_6 C3 C4 O4 HO4 0.000 20.000 1 XLS var_7 C4 C5 O5 HO5 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign XLS chir_01 C2 C1 O2 C3 positiv XLS chir_02 C3 C2 O3 C4 negativ XLS chir_03 C4 C3 O4 C5 positiv # data_comp_ARB # 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 ARB C1 C CH1 0.000 ARB H1 H HCH1 0.000 ARB O1 O OH1 0.000 ARB HO1 H HOH1 0.000 ARB C2 C CH1 0.000 ARB H2 H HCH1 0.000 ARB O2 O OH1 0.000 ARB HO2 H HOH1 0.000 ARB C3 C CH1 0.000 ARB H3 H HCH1 0.000 ARB O3 O OH1 0.000 ARB HO3 H HOH1 0.000 ARB C4 C CH1 0.000 ARB H4 H HCH1 0.000 ARB O4 O OH1 0.000 ARB HO4 H HOH1 0.000 ARB C5 C CH1 0.000 ARB H51 H HCH1 0.000 ARB H52 H HCH1 0.000 ARB O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ARB C1 n/a C2 START ARB H1 C1 . . ARB O1 C1 HO1 . ARB HO1 O1 . . ARB C2 C1 C3 . ARB H2 C2 . . ARB O2 C2 HO2 . ARB HO2 O2 . . ARB C3 C2 C4 . ARB H3 C3 . . ARB O3 C3 HO3 . ARB HO3 O3 . . ARB C4 C3 C5 . ARB H4 C4 . . ARB O4 C4 HO4 . ARB HO4 O4 . . ARB C5 C4 O5 . ARB H51 C5 . . ARB H52 C5 . . ARB O5 C5 . END ARB O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ARB O1 C1 coval 1.410 0.020 ARB C2 C1 coval 1.524 0.020 ARB O2 C2 coval 1.410 0.020 ARB C3 C2 coval 1.524 0.020 ARB O3 C3 coval 1.410 0.020 ARB C4 C3 coval 1.524 0.020 ARB O4 C4 coval 1.410 0.020 ARB C5 C4 coval 1.524 0.020 ARB O5 C5 coval 1.410 0.020 ARB H1 C1 coval 1.090 0.020 ARB HO1 O1 coval 0.980 0.020 ARB H2 C2 coval 1.090 0.020 ARB HO2 O2 coval 0.980 0.020 ARB H3 C3 coval 1.090 0.020 ARB HO3 O3 coval 0.980 0.020 ARB H4 C4 coval 1.090 0.020 ARB HO4 O4 coval 0.980 0.020 ARB H51 C5 coval 1.090 0.020 ARB H52 C5 coval 1.090 0.020 ARB C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ARB H1 C1 O1 109.470 3.000 ARB O1 C1 C2 109.470 3.000 ARB H1 C1 O5 109.470 3.000 ARB H1 C1 C2 109.470 3.000 ARB C2 C1 O5 109.470 3.000 ARB O1 C1 O5 109.470 3.000 ARB C1 O1 HO1 109.470 3.000 ARB C1 C2 H2 108.340 3.000 ARB C1 C2 O2 109.470 3.000 ARB C1 C2 C3 111.000 3.000 ARB H2 C2 O2 109.470 3.000 ARB O2 C2 C3 109.470 3.000 ARB C2 O2 HO2 109.470 3.000 ARB C2 C3 H3 108.340 3.000 ARB C2 C3 O3 109.470 3.000 ARB C2 C3 C4 111.000 3.000 ARB H3 C3 O3 109.470 3.000 ARB O3 C3 C4 109.470 3.000 ARB C3 O3 HO3 109.470 3.000 ARB C3 C4 H4 108.340 3.000 ARB C3 C4 O4 109.470 3.000 ARB C3 C4 C5 111.000 3.000 ARB H4 C4 O4 109.470 3.000 ARB O4 C4 C5 109.470 3.000 ARB C4 O4 HO4 109.470 3.000 ARB C4 C5 H51 108.340 3.000 ARB C4 C5 H52 108.340 3.000 ARB H51 C5 H52 109.470 3.000 ARB C4 C5 O5 109.470 3.000 ARB H51 C5 O5 108.340 3.000 ARB H52 C5 O5 108.340 3.000 ARB C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ARB var_1 C1 C2 O2 HO2 0.000 20.000 1 ARB var_2 C1 C2 C3 C4 56.159 20.000 3 ARB var_3 C2 C3 O3 HO3 0.000 20.000 1 ARB var_4 C2 C3 C4 C5 -57.253 20.000 3 ARB var_5 C3 C4 O4 HO4 0.000 20.000 1 ARB var_6 C3 C4 C5 O5 59.035 20.000 3 ARB var_7 C4 C5 O5 C1 -62.082 20.000 3 ARB var_8 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ARB chir_01 C4 C3 O4 C5 negativ ARB chir_02 C3 C2 O3 C4 negativ ARB chir_03 C2 C1 O2 C3 positiv ARB chir_04 C1 O1 O5 C2 positiv # data_comp_RIP # 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 RIP C1 C CH1 0.000 RIP H1 H HCH1 0.000 RIP O1 O OH1 0.000 RIP HO1 H HOH1 0.000 RIP C2 C CH1 0.000 RIP H2 H HCH1 0.000 RIP O2 O OH1 0.000 RIP HO2 H HOH1 0.000 RIP C3 C CH1 0.000 RIP H3 H HCH1 0.000 RIP O3 O OH1 0.000 RIP HO3 H HOH1 0.000 RIP C4 C CH1 0.000 RIP H4 H HCH1 0.000 RIP O4 O OH1 0.000 RIP HO4 H HOH1 0.000 RIP C5 C CH1 0.000 RIP H51 H HCH1 0.000 RIP H52 H HCH1 0.000 RIP O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RIP C1 n/a C2 START RIP H1 C1 . . RIP O1 C1 HO1 . RIP HO1 O1 . . RIP C2 C1 C3 . RIP H2 C2 . . RIP O2 C2 HO2 . RIP HO2 O2 . . RIP C3 C2 C4 . RIP H3 C3 . . RIP O3 C3 HO3 . RIP HO3 O3 . . RIP C4 C3 C5 . RIP H4 C4 . . RIP O4 C4 HO4 . RIP HO4 O4 . . RIP C5 C4 O5 . RIP H51 C5 . . RIP H52 C5 . . RIP O5 C5 . END RIP O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd RIP O1 C1 coval 1.410 0.020 RIP C2 C1 coval 1.524 0.020 RIP O2 C2 coval 1.410 0.020 RIP C3 C2 coval 1.524 0.020 RIP O3 C3 coval 1.410 0.020 RIP C4 C3 coval 1.524 0.020 RIP O4 C4 coval 1.410 0.020 RIP C5 C4 coval 1.524 0.020 RIP O5 C5 coval 1.410 0.020 RIP H1 C1 coval 1.090 0.020 RIP HO1 O1 coval 0.980 0.020 RIP H2 C2 coval 1.090 0.020 RIP HO2 O2 coval 0.980 0.020 RIP H3 C3 coval 1.090 0.020 RIP HO3 O3 coval 0.980 0.020 RIP H4 C4 coval 1.090 0.020 RIP HO4 O4 coval 0.980 0.020 RIP H51 C5 coval 1.090 0.020 RIP H52 C5 coval 1.090 0.020 RIP C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RIP H1 C1 O1 109.470 3.000 RIP O1 C1 C2 109.470 3.000 RIP H1 C1 O5 109.470 3.000 RIP H1 C1 C2 109.470 3.000 RIP C2 C1 O5 109.470 3.000 RIP O1 C1 O5 109.470 3.000 RIP C1 O1 HO1 109.470 3.000 RIP C1 C2 H2 108.340 3.000 RIP C1 C2 O2 109.470 3.000 RIP C1 C2 C3 111.000 3.000 RIP H2 C2 O2 109.470 3.000 RIP O2 C2 C3 109.470 3.000 RIP C2 O2 HO2 109.470 3.000 RIP C2 C3 H3 108.340 3.000 RIP C2 C3 O3 109.470 3.000 RIP C2 C3 C4 111.000 3.000 RIP H3 C3 O3 109.470 3.000 RIP O3 C3 C4 109.470 3.000 RIP C3 O3 HO3 109.470 3.000 RIP C3 C4 H4 108.340 3.000 RIP C3 C4 O4 109.470 3.000 RIP C3 C4 C5 111.000 3.000 RIP H4 C4 O4 109.470 3.000 RIP O4 C4 C5 109.470 3.000 RIP C4 O4 HO4 109.470 3.000 RIP C4 C5 H51 108.340 3.000 RIP C4 C5 H52 108.340 3.000 RIP H51 C5 H52 109.470 3.000 RIP C4 C5 O5 109.470 3.000 RIP H51 C5 O5 108.340 3.000 RIP H52 C5 O5 108.340 3.000 RIP C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period RIP var_1 C1 C2 O2 HO2 0.000 20.000 1 RIP var_2 C1 C2 C3 C4 56.159 20.000 3 RIP var_3 C2 C3 O3 HO3 0.000 20.000 1 RIP var_4 C2 C3 C4 C5 -57.253 20.000 3 RIP var_5 C3 C4 O4 HO4 0.000 20.000 1 RIP var_6 C3 C4 C5 O5 59.035 20.000 3 RIP var_7 C4 C5 O5 C1 -62.082 20.000 3 RIP var_8 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RIP chir_01 C4 C3 O4 C5 positiv RIP chir_02 C3 C2 O3 C4 positiv RIP chir_03 C2 C1 O2 C3 positiv RIP chir_04 C1 O1 O5 C2 positiv # data_comp_RAM # 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 RAM C1 C CH1 0.000 RAM H1 H HCH1 0.000 RAM O1 O OH1 0.000 RAM HO1 H HOH1 0.000 RAM C2 C CH1 0.000 RAM H2 H HCH1 0.000 RAM O2 O OH1 0.000 RAM HO2 H HOH1 0.000 RAM C3 C CH1 0.000 RAM H3 H HCH1 0.000 RAM O3 O OH1 0.000 RAM HO3 H HOH1 0.000 RAM C4 C CH1 0.000 RAM H4 H HCH1 0.000 RAM O4 O OH1 0.000 RAM HO4 H HOH1 0.000 RAM C5 C CH1 0.000 RAM H5 H HCH1 0.000 RAM C6 C CH3 0.000 RAM H61 H HCH3 0.000 RAM H62 H HCH3 0.000 RAM H63 H HCH3 0.000 RAM O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RAM C1 n/a C2 START RAM H1 C1 . . RAM O1 C1 HO1 . RAM HO1 O1 . . RAM C2 C1 C3 . RAM H2 C2 . . RAM O2 C2 HO2 . RAM HO2 O2 . . RAM C3 C2 C4 . RAM H3 C3 . . RAM O3 C3 HO3 . RAM HO3 O3 . . RAM C4 C3 C5 . RAM H4 C4 . . RAM O4 C4 HO4 . RAM HO4 O4 . . RAM C5 C4 O5 . RAM H5 C5 . . RAM C6 C5 H63 . RAM H61 C6 . . RAM H62 C6 . . RAM H63 C6 . . RAM O5 C5 . END RAM O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd RAM O1 C1 coval 1.410 0.020 RAM C2 C1 coval 1.524 0.020 RAM O2 C2 coval 1.410 0.020 RAM C3 C2 coval 1.524 0.020 RAM O3 C3 coval 1.410 0.020 RAM C4 C3 coval 1.524 0.020 RAM O4 C4 coval 1.410 0.020 RAM C5 C4 coval 1.524 0.020 RAM C6 C5 coval 1.524 0.020 RAM O5 C5 coval 1.410 0.020 RAM H1 C1 coval 1.090 0.020 RAM HO1 O1 coval 0.980 0.020 RAM H2 C2 coval 1.090 0.020 RAM HO2 O2 coval 0.980 0.020 RAM H3 C3 coval 1.090 0.020 RAM HO3 O3 coval 0.980 0.020 RAM H4 C4 coval 1.090 0.020 RAM HO4 O4 coval 0.980 0.020 RAM H5 C5 coval 1.090 0.020 RAM H61 C6 coval 1.090 0.020 RAM H62 C6 coval 1.090 0.020 RAM H63 C6 coval 1.090 0.020 RAM C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RAM H1 C1 O1 109.470 3.000 RAM O1 C1 C2 109.470 3.000 RAM H1 C1 O5 109.470 3.000 RAM H1 C1 C2 109.470 3.000 RAM C2 C1 O5 109.470 3.000 RAM O1 C1 O5 109.470 3.000 RAM C1 O1 HO1 109.470 3.000 RAM C1 C2 H2 108.340 3.000 RAM C1 C2 O2 109.470 3.000 RAM C1 C2 C3 111.000 3.000 RAM H2 C2 O2 109.470 3.000 RAM O2 C2 C3 109.470 3.000 RAM C2 O2 HO2 109.470 3.000 RAM C2 C3 H3 108.340 3.000 RAM C2 C3 O3 109.470 3.000 RAM C2 C3 C4 111.000 3.000 RAM H3 C3 O3 109.470 3.000 RAM O3 C3 C4 109.470 3.000 RAM C3 O3 HO3 109.470 3.000 RAM C3 C4 H4 108.340 3.000 RAM C3 C4 O4 109.470 3.000 RAM C3 C4 C5 111.000 3.000 RAM H4 C4 O4 109.470 3.000 RAM O4 C4 C5 109.470 3.000 RAM C4 O4 HO4 109.470 3.000 RAM C4 C5 H5 108.340 3.000 RAM C4 C5 C6 111.000 3.000 RAM C4 C5 O5 109.470 3.000 RAM H5 C5 C6 108.340 3.000 RAM C6 C5 O5 109.470 3.000 RAM C5 C6 H61 109.470 3.000 RAM C5 C6 H62 109.470 3.000 RAM C5 C6 H63 109.470 3.000 RAM H61 C6 H62 109.470 3.000 RAM H62 C6 H63 109.470 3.000 RAM C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period RAM var_1 C1 C2 O2 HO2 0.000 20.000 1 RAM var_2 C1 C2 C3 C4 56.159 20.000 3 RAM var_3 C2 C3 O3 HO3 0.000 20.000 1 RAM var_4 C2 C3 C4 C5 -57.253 20.000 3 RAM var_5 C3 C4 O4 HO4 0.000 20.000 1 RAM var_6 C3 C4 C5 O5 59.035 20.000 3 RAM var_7 C4 C5 C6 H63 0.000 20.000 1 RAM var_8 C4 C5 O5 C1 -62.082 20.000 3 RAM var_9 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RAM chir_01 C5 C4 O5 C6 negativ RAM chir_02 C4 C3 O4 C5 negativ RAM chir_03 C3 C2 O3 C4 positiv RAM chir_04 C2 C1 O2 C3 positiv RAM chir_05 C1 O1 O5 C2 positiv # data_comp_ABE # 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 ABE C1 C CH1 0.000 ABE H1 H HCH1 0.000 ABE O1 O OH1 0.000 ABE HO1 H HOH1 0.000 ABE C2 C CH1 0.000 ABE H2 H HCH1 0.000 ABE O2 O OH1 0.000 ABE HO2 H HOH1 0.000 ABE C3 C CH2 0.000 ABE H31 H HCH1 0.000 ABE H32 H HCH1 0.000 ABE C4 C CH1 0.000 ABE H4 H HCH1 0.000 ABE O4 O OH1 0.000 ABE HO4 H HOH1 0.000 ABE C5 C CH1 0.000 ABE H5 H HCH1 0.000 ABE C6 C CH3 0.000 ABE H61 H HCH3 0.000 ABE H62 H HCH3 0.000 ABE H63 H HCH3 0.000 ABE O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ABE C1 n/a C2 START ABE H1 C1 . . ABE O1 C1 HO1 . ABE HO1 O1 . . ABE C2 C1 C3 . ABE H2 C2 . . ABE O2 C2 HO2 . ABE HO2 O2 . . ABE C3 C2 C4 . ABE H31 C3 . . ABE H32 C3 . . ABE C4 C3 C5 . ABE H4 C4 . . ABE O4 C4 HO4 . ABE HO4 O4 . . ABE C5 C4 O5 . ABE H5 C5 . . ABE C6 C5 H63 . ABE H61 C6 . . ABE H62 C6 . . ABE H63 C6 . . ABE O5 C5 . END ABE O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ABE O1 C1 coval 1.410 0.020 ABE C2 C1 coval 1.524 0.020 ABE O2 C2 coval 1.410 0.020 ABE C3 C2 coval 1.524 0.020 ABE C4 C3 coval 1.524 0.020 ABE O4 C4 coval 1.410 0.020 ABE C5 C4 coval 1.524 0.020 ABE C6 C5 coval 1.524 0.020 ABE O5 C5 coval 1.410 0.020 ABE H1 C1 coval 1.090 0.020 ABE HO1 O1 coval 0.980 0.020 ABE H2 C2 coval 1.090 0.020 ABE HO2 O2 coval 0.980 0.020 ABE H31 C3 coval 1.090 0.020 ABE H32 C3 coval 1.090 0.020 ABE H4 C4 coval 1.090 0.020 ABE HO4 O4 coval 0.980 0.020 ABE H5 C5 coval 1.090 0.020 ABE H61 C6 coval 1.090 0.020 ABE H62 C6 coval 1.090 0.020 ABE H63 C6 coval 1.090 0.020 ABE C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ABE H1 C1 O1 109.470 3.000 ABE O1 C1 C2 109.470 3.000 ABE H1 C1 O5 109.470 3.000 ABE H1 C1 C2 109.470 3.000 ABE C2 C1 O5 109.470 3.000 ABE O1 C1 O5 109.470 3.000 ABE C1 O1 HO1 109.470 3.000 ABE C1 C2 H2 108.340 3.000 ABE C1 C2 O2 109.470 3.000 ABE C1 C2 C3 111.000 3.000 ABE H2 C2 O2 109.470 3.000 ABE O2 C2 C3 109.470 3.000 ABE C2 O2 HO2 109.470 3.000 ABE C2 C3 H31 108.340 3.000 ABE C2 C3 H32 108.340 3.000 ABE H31 C3 H32 109.470 3.000 ABE C2 C3 C4 111.000 3.000 ABE H31 C3 C4 109.470 3.000 ABE H32 C3 C4 109.470 3.000 ABE C3 C4 H4 108.340 3.000 ABE C3 C4 O4 109.470 3.000 ABE C3 C4 C5 111.000 3.000 ABE H4 C4 O4 109.470 3.000 ABE O4 C4 C5 109.470 3.000 ABE C4 O4 HO4 109.470 3.000 ABE C4 C5 H5 108.340 3.000 ABE C4 C5 C6 111.000 3.000 ABE C4 C5 O5 109.470 3.000 ABE H5 C5 C6 108.340 3.000 ABE C6 C5 O5 109.470 3.000 ABE C5 C6 H61 109.470 3.000 ABE C5 C6 H62 109.470 3.000 ABE C5 C6 H63 109.470 3.000 ABE H61 C6 H62 109.470 3.000 ABE H62 C6 H63 109.470 3.000 ABE C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ABE var_1 C1 C2 O2 HO2 0.000 20.000 1 ABE var_2 C1 C2 C3 C4 -57.000 20.000 3 ABE var_3 C2 C3 C4 C5 59.000 20.000 3 ABE var_4 C3 C4 O4 HO4 0.000 20.000 1 ABE var_5 C3 C4 C5 O5 -59.000 20.000 3 ABE var_6 C4 C5 C6 H63 0.000 20.000 1 ABE var_7 C4 C5 O5 C1 60.000 20.000 3 ABE var_8 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ABE chir_01 C5 C4 O5 C6 positiv ABE chir_02 C4 C3 O4 C5 negativ ABE chir_03 C2 C1 O2 C3 positiv ABE chir_04 C1 O1 O5 C2 negativ # data_comp_MAL # 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 MAL C1, C CH1 0.000 MAL H1, H HCH1 0.000 MAL O1, C OH1 0.000 MAL HO1, H HOH1 0.000 MAL C2, C CH1 0.000 MAL H2, H HCH1 0.000 MAL O2, O OH1 0.000 MAL HO2, H HOH1 0.000 MAL C3, C CH1 0.000 MAL H3, H HCH1 0.000 MAL O3, O OH1 0.000 MAL HO3, H HOH1 0.000 MAL C4, C CH1 0.000 MAL H4, H HCH1 0.000 MAL C5, C CH1 0.000 MAL H5, H HCH1 0.000 MAL C6, C CH2 0.000 MAL H6,1 H HCH2 0.000 MAL H6,2 H HCH2 0.000 MAL O6, O OH1 0.000 MAL HO6, H HOH1 0.000 MAL O5, O O2 0.000 MAL C1 C CH1 0.000 MAL H1 H HCH1 0.000 MAL O1 C OH1 0.000 MAL C2 C CH1 0.000 MAL H2 H HCH1 0.000 MAL O2 O OH1 0.000 MAL HO2 H HOH1 0.000 MAL C3 C CH1 0.000 MAL H3 H HCH1 0.000 MAL O3 O OH1 0.000 MAL HO3 H HOH1 0.000 MAL C4 C CH1 0.000 MAL H4 H HCH1 0.000 MAL O4 O OH1 0.000 MAL HO4 H HOH1 0.000 MAL C5 C CH1 0.000 MAL H5 H HCH1 0.000 MAL C6 C CH2 0.000 MAL H61 H HCH2 0.000 MAL H62 H HCH2 0.000 MAL O6 O OH1 0.000 MAL HO6 H HOH1 0.000 MAL O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MAL C1, n/a C2, START MAL H1, C1, . . MAL O1, C1, HO1, . MAL HO1, O1, . . MAL C2, C1, C3, . MAL H2, C2, . . MAL O2, C2, HO2, . MAL HO2, O2, . . MAL C3, C2, C4, . MAL H3, C3, . . MAL O3, C3, HO3, . MAL HO3, O3, . . MAL C4, C3, O1 . MAL H4, C4, . . MAL C5, C4, O5, . MAL H5, C5, . . MAL C6, C5, O6, . MAL H6,1 C6, . . MAL H6,2 C6, . . MAL O6, C6, HO6, . MAL HO6, O6, . . MAL O5, C5, . . MAL C1 O1 C2 . MAL H1 C1 . . MAL O1 C4, C1 . MAL C2 C1 C3 . MAL H2 C2 . . MAL O2 C2 HO2 . MAL HO2 O2 . . MAL C3 C2 C4 . MAL H3 C3 . . MAL O3 C3 HO3 . MAL HO3 O3 . . MAL C4 C3 C5 . MAL H4 C4 . . MAL O4 C4 HO4 . MAL HO4 O4 . . MAL C5 C4 O5 . MAL H5 C5 . . MAL C6 C5 O6 . MAL H61 C6 . . MAL H62 C6 . . MAL O6 C6 HO6 . MAL HO6 O6 . . MAL O5 C5 . END MAL O5, C1, . ADD MAL O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MAL O1, C1, coval 1.410 0.020 MAL C2, C1, coval 1.524 0.020 MAL O2, C2, coval 1.410 0.020 MAL C3, C2, coval 1.524 0.020 MAL O3, C3, coval 1.410 0.020 MAL C4, C3, coval 1.524 0.020 MAL C5, C4, coval 1.524 0.020 MAL C6, C5, coval 1.524 0.020 MAL O6, C6, coval 1.410 0.020 MAL O5, C5, coval 1.410 0.020 MAL O5, C1, coval 1.410 0.020 MAL H1, C1, coval 1.090 0.020 MAL HO1, O1, coval 0.980 0.020 MAL H2, C2, coval 1.090 0.020 MAL HO2, O2, coval 0.980 0.020 MAL H3, C3, coval 1.090 0.020 MAL HO3, O3, coval 0.980 0.020 MAL H4, C4, coval 1.090 0.020 MAL H5, C5, coval 1.090 0.020 MAL H6,1 C6, coval 1.090 0.020 MAL H6,2 C6, coval 1.090 0.020 MAL HO6, O6, coval 0.980 0.020 MAL O1 C4, coval 1.410 0.020 MAL C1 O5 coval 1.410 0.020 MAL O1 C1 coval 1.410 0.020 MAL C2 C1 coval 1.524 0.020 MAL O2 C2 coval 1.410 0.020 MAL C3 C2 coval 1.524 0.020 MAL O3 C3 coval 1.410 0.020 MAL C4 C3 coval 1.524 0.020 MAL O4 C4 coval 1.410 0.020 MAL C5 C4 coval 1.524 0.020 MAL C6 C5 coval 1.524 0.020 MAL O6 C6 coval 1.410 0.020 MAL O5 C5 coval 1.410 0.020 MAL H1 C1 coval 1.090 0.020 MAL H2 C2 coval 1.090 0.020 MAL HO2 O2 coval 0.980 0.020 MAL H3 C3 coval 1.090 0.020 MAL HO3 O3 coval 0.980 0.020 MAL H4 C4 coval 1.090 0.020 MAL HO4 O4 coval 0.980 0.020 MAL H5 C5 coval 1.090 0.020 MAL H61 C6 coval 1.090 0.020 MAL H62 C6 coval 1.090 0.020 MAL HO6 O6 coval 0.980 0.020 MAL C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MAL H1, C1, O1, 109.470 3.000 MAL O1, C1, C2, 109.470 3.000 MAL H1, C1, O5, 109.470 3.000 MAL C2, C1, O5, 109.470 3.000 MAL O1, C1, O5, 109.470 3.000 MAL H1, C1, C2, 109.470 3.000 MAL C1, O1, HO1, 109.470 3.000 MAL C1, C2, H2, 108.340 3.000 MAL C1, C2, O2, 109.470 3.000 MAL C1, C2, C3, 111.000 3.000 MAL H2, C2, O2, 109.470 3.000 MAL O2, C2, C3, 109.470 3.000 MAL C2, O2, HO2, 109.470 3.000 MAL C2, C3, H3, 108.340 3.000 MAL C2, C3, O3, 109.470 3.000 MAL C2, C3, C4, 111.000 3.000 MAL H3, C3, O3, 109.470 3.000 MAL O3, C3, C4, 109.470 3.000 MAL C3, O3, HO3, 109.470 3.000 MAL C3, C4, H4, 108.340 3.000 MAL C3, C4, C5, 111.000 3.000 MAL C4, C5, H5, 108.340 3.000 MAL C4, C5, C6, 111.000 3.000 MAL C4, C5, O5, 109.470 3.000 MAL H5, C5, C6, 108.340 3.000 MAL C6, C5, O5, 109.470 3.000 MAL C5, C6, H6,1 109.470 3.000 MAL C5, C6, H6,2 109.470 3.000 MAL C5, C6, O6, 109.470 3.000 MAL H6,1 C6, H6,2 107.900 3.000 MAL H6,2 C6, O6, 109.470 3.000 MAL C6, O6, HO6, 109.470 3.000 MAL C5, O5, C1, 111.800 3.000 MAL O1 C4, C5, 109.470 3.000 MAL C4, O1 C1 117.000 3.000 MAL H4, C4, O1 109.470 3.000 MAL C3, C4, O1 109.470 3.000 MAL H1 C1 O1 109.470 3.000 MAL O1 C1 C2 109.470 3.000 MAL H1 C1 O5 109.470 3.000 MAL C2 C1 O5 109.470 3.000 MAL O1 C1 O5 109.470 3.000 MAL H1 C1 C2 109.470 3.000 MAL C1 C2 H2 108.340 3.000 MAL C1 C2 O2 109.470 3.000 MAL C1 C2 C3 111.000 3.000 MAL H2 C2 O2 109.470 3.000 MAL O2 C2 C3 109.470 3.000 MAL C2 O2 HO2 109.470 3.000 MAL C2 C3 H3 108.340 3.000 MAL C2 C3 O3 109.470 3.000 MAL C2 C3 C4 111.000 3.000 MAL H3 C3 O3 109.470 3.000 MAL O3 C3 C4 109.470 3.000 MAL C3 O3 HO3 109.470 3.000 MAL C3 C4 H4 108.340 3.000 MAL C3 C4 O4 109.470 3.000 MAL C3 C4 C5 111.000 3.000 MAL H4 C4 O4 109.470 3.000 MAL O4 C4 C5 109.470 3.000 MAL C4 O4 HO4 109.470 3.000 MAL C4 C5 H5 108.340 3.000 MAL C4 C5 C6 111.000 3.000 MAL C4 C5 O5 109.470 3.000 MAL H5 C5 C6 108.340 3.000 MAL C6 C5 O5 109.470 3.000 MAL C5 C6 H61 109.470 3.000 MAL C5 C6 H62 109.470 3.000 MAL C5 C6 O6 109.470 3.000 MAL H61 C6 H62 107.900 3.000 MAL H62 C6 O6 109.470 3.000 MAL C6 O6 HO6 109.470 3.000 MAL C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MAL var_1 C1, C2, O2, HO2, -66.000 20.000 1 MAL var_2 C1, C2, C3, C4, -50.095 20.000 3 MAL var_3 C2, C3, O3, HO3, 64.000 20.000 1 MAL var_4 C2, C3, C4, O1 173.000 20.000 3 MAL var_5 C3, C4, O1 C1 101.000 20.000 3 MAL var_6 C3, C4, C5, O5, -55.000 20.000 3 MAL var_7 C4, C5, C6, O6, -167.000 20.000 3 MAL var_8 C5, C6, O6, HO6, 137.000 20.000 1 MAL var_9 C4, C5, O5, C1, 56.691 20.000 3 MAL var_10 C2, C1, O1, HO1, -69.000 20.000 1 MAL var_11 C4, O1 C1 C2 -135.000 20.000 3 MAL var_12 O1, C1 C2 C3 -82.000 20.000 3 MAL var_13 C1 C2 O2 HO2 -50.000 20.000 1 MAL var_14 C1 C2 C3 C4 -57.157 20.000 3 MAL var_15 C2 C3 O3 HO3 -60.000 20.000 1 MAL var_16 C2 C3 C4 C5 54.000 20.000 3 MAL var_17 C3 C4 O4 HO4 164.000 20.000 1 MAL var_18 C3 C4 C5 O5 -53.000 20.000 3 MAL var_19 C4 C5 C6 O6 180.000 20.000 3 MAL var_20 C5 C6 O6 HO6 -129.000 20.000 1 MAL var_21 C4 C5 O5 C1 56.000 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MAL chir_01 C5, C4, O5, C6, positiv MAL chir_02 C4, C3, O1 C5, positiv MAL chir_03 C3, C2, O3, C4, negativ MAL chir_04 C2, C1, O2, C3, positiv MAL chir_05 C1, O1, O5, C2, negativ MAL chir_06 C5 C4 O5 C6 positiv MAL chir_07 C4 C3 O4 C5 positiv MAL chir_08 C3 C2 O3 C4 negativ MAL chir_09 C2 C1 O2 C3 positiv MAL chir_10 C1 O1 O5 C2 negativ # data_comp_LAT # 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 LAT C1, C CH1 0.000 LAT H1, H HCH1 0.000 LAT O1, O OH1 0.000 LAT HO1, H HOH1 0.000 LAT C2, C CH1 0.000 LAT H2, H HCH1 0.000 LAT O2, O OH1 0.000 LAT HO2, H HOH1 0.000 LAT C3, C CH1 0.000 LAT H3, H HCH1 0.000 LAT O3, O OH1 0.000 LAT HO3, H HOH1 0.000 LAT C4, C CH1 0.000 LAT H4, H HCH1 0.000 LAT C5, C CH1 0.000 LAT H5, H HCH1 0.000 LAT C6, C CH2 0.000 LAT H6,1 H HCH2 0.000 LAT H6,2 H HCH2 0.000 LAT O6, O OH1 0.000 LAT HO6, H HOH1 0.000 LAT O5, O O2 0.000 LAT C1 C CH1 0.000 LAT H1 H HCH1 0.000 LAT O1 O OH1 0.000 LAT C2 C CH1 0.000 LAT H2 H HCH1 0.000 LAT O2 O OH1 0.000 LAT HO2 H HOH1 0.000 LAT C3 C CH1 0.000 LAT H3 H HCH1 0.000 LAT O3 O OH1 0.000 LAT HO3 H HOH1 0.000 LAT C4 C CH1 0.000 LAT H4 H HCH1 0.000 LAT O4 O OH1 0.000 LAT HO4 H HOH1 0.000 LAT C5 C CH1 0.000 LAT H5 H HCH1 0.000 LAT C6 C CH2 0.000 LAT H61 H HCH2 0.000 LAT H62 H HCH2 0.000 LAT O6 O OH1 0.000 LAT HO6 H HOH1 0.000 LAT O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LAT C1, n/a C2, START LAT H1, C1, . . LAT O1, C1, HO1, . LAT HO1, O1, . . LAT C2, C1, C3, . LAT H2, C2, . . LAT O2, C2, HO2, . LAT HO2, O2, . . LAT C3, C2, C4, . LAT H3, C3, . . LAT O3, C3, HO3, . LAT HO3, O3, . . LAT C4, C3, O1 . LAT H4, C4, . . LAT C5, C4, O5, . LAT H5, C5, . . LAT C6, C5, O6, . LAT H6,1 C6, . . LAT H6,2 C6, . . LAT O6, C6, HO6, . LAT HO6, O6, . . LAT O5, C5, . . LAT C1 O1 C2 . LAT H1 C1 . . LAT O1 C4, C1 . LAT C2 C1 C3 . LAT H2 C2 . . LAT O2 C2 HO2 . LAT HO2 O2 . . LAT C3 C2 C4 . LAT H3 C3 . . LAT O3 C3 HO3 . LAT HO3 O3 . . LAT C4 C3 C5 . LAT H4 C4 . . LAT O4 C4 HO4 . LAT HO4 O4 . . LAT C5 C4 O5 . LAT H5 C5 . . LAT C6 C5 O6 . LAT H61 C6 . . LAT H62 C6 . . LAT O6 C6 HO6 . LAT HO6 O6 . . LAT O5 C5 . END LAT O5, C1, . ADD LAT O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LAT O1, C1, coval 1.410 0.020 LAT C2, C1, coval 1.524 0.020 LAT O2, C2, coval 1.410 0.020 LAT C3, C2, coval 1.524 0.020 LAT O3, C3, coval 1.410 0.020 LAT C4, C3, coval 1.524 0.020 LAT C5, C4, coval 1.524 0.020 LAT C6, C5, coval 1.524 0.020 LAT O6, C6, coval 1.410 0.020 LAT O5, C5, coval 1.410 0.020 LAT O5, C1, coval 1.410 0.020 LAT H1, C1, coval 1.090 0.020 LAT HO1, O1, coval 0.980 0.020 LAT H2, C2, coval 1.090 0.020 LAT HO2, O2, coval 0.980 0.020 LAT H3, C3, coval 1.090 0.020 LAT HO3, O3, coval 0.980 0.020 LAT H4, C4, coval 1.090 0.020 LAT H5, C5, coval 1.090 0.020 LAT H6,1 C6, coval 1.090 0.020 LAT H6,2 C6, coval 1.090 0.020 LAT HO6, O6, coval 0.980 0.020 LAT O1 C4, coval 1.410 0.020 LAT C1 O5 coval 1.410 0.020 LAT O1 C1 coval 1.410 0.020 LAT C2 C1 coval 1.524 0.020 LAT O2 C2 coval 1.410 0.020 LAT C3 C2 coval 1.524 0.020 LAT O3 C3 coval 1.410 0.020 LAT C4 C3 coval 1.524 0.020 LAT O4 C4 coval 1.410 0.020 LAT C5 C4 coval 1.524 0.020 LAT C6 C5 coval 1.524 0.020 LAT O6 C6 coval 1.410 0.020 LAT O5 C5 coval 1.410 0.020 LAT H1 C1 coval 1.090 0.020 LAT H2 C2 coval 1.090 0.020 LAT HO2 O2 coval 0.980 0.020 LAT H3 C3 coval 1.090 0.020 LAT HO3 O3 coval 0.980 0.020 LAT H4 C4 coval 1.090 0.020 LAT HO4 O4 coval 0.980 0.020 LAT H5 C5 coval 1.090 0.020 LAT H61 C6 coval 1.090 0.020 LAT H62 C6 coval 1.090 0.020 LAT HO6 O6 coval 0.980 0.020 LAT C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LAT H1, C1, O1, 109.470 3.000 LAT O1, C1, C2, 109.470 3.000 LAT H1, C1, O5, 109.470 3.000 LAT C2, C1, O5, 109.470 3.000 LAT O1, C1, O5, 109.470 3.000 LAT H1, C1, C2, 109.470 3.000 LAT C1, O1, HO1, 109.470 3.000 LAT C1, C2, H2, 108.340 3.000 LAT C1, C2, O2, 109.470 3.000 LAT C1, C2, C3, 111.000 3.000 LAT H2, C2, O2, 109.470 3.000 LAT O2, C2, C3, 109.470 3.000 LAT C2, O2, HO2, 109.470 3.000 LAT C2, C3, H3, 108.340 3.000 LAT C2, C3, O3, 109.470 3.000 LAT C2, C3, C4, 111.000 3.000 LAT H3, C3, O3, 109.470 3.000 LAT O3, C3, C4, 109.470 3.000 LAT C3, O3, HO3, 109.470 3.000 LAT C3, C4, H4, 108.340 3.000 LAT C3, C4, C5, 111.000 3.000 LAT C4, C5, H5, 108.340 3.000 LAT C4, C5, C6, 111.000 3.000 LAT C4, C5, O5, 109.470 3.000 LAT H5, C5, C6, 108.340 3.000 LAT C6, C5, O5, 109.470 3.000 LAT C5, C6, H6,1 109.470 3.000 LAT C5, C6, H6,2 109.470 3.000 LAT C5, C6, O6, 109.470 3.000 LAT H6,1 C6, H6,2 107.900 3.000 LAT H6,2 C6, O6, 109.470 3.000 LAT C6, O6, HO6, 109.470 3.000 LAT C5, O5, C1, 111.800 3.000 LAT O1 C4, C5, 109.470 3.000 LAT C4, O1 C1 117.000 3.000 LAT H4, C4, O1 109.470 3.000 LAT C3, C4, O1 109.470 3.000 LAT H1 C1 O1 109.470 3.000 LAT O1 C1 C2 109.470 3.000 LAT H1 C1 O5 109.470 3.000 LAT C2 C1 O5 109.470 3.000 LAT O1 C1 O5 109.470 3.000 LAT H1 C1 C2 109.470 3.000 LAT C1 C2 H2 108.340 3.000 LAT C1 C2 O2 109.470 3.000 LAT C1 C2 C3 111.000 3.000 LAT H2 C2 O2 109.470 3.000 LAT O2 C2 C3 109.470 3.000 LAT C2 O2 HO2 109.470 3.000 LAT C2 C3 H3 108.340 3.000 LAT C2 C3 O3 109.470 3.000 LAT C2 C3 C4 111.000 3.000 LAT H3 C3 O3 109.470 3.000 LAT O3 C3 C4 109.470 3.000 LAT C3 O3 HO3 109.470 3.000 LAT C3 C4 H4 108.340 3.000 LAT C3 C4 O4 109.470 3.000 LAT C3 C4 C5 111.000 3.000 LAT H4 C4 O4 109.470 3.000 LAT O4 C4 C5 109.470 3.000 LAT C4 O4 HO4 109.470 3.000 LAT C4 C5 H5 108.340 3.000 LAT C4 C5 C6 111.000 3.000 LAT C4 C5 O5 109.470 3.000 LAT H5 C5 C6 108.340 3.000 LAT C6 C5 O5 109.470 3.000 LAT C5 C6 H61 109.470 3.000 LAT C5 C6 H62 109.470 3.000 LAT C5 C6 O6 109.470 3.000 LAT H61 C6 H62 107.900 3.000 LAT H62 C6 O6 109.470 3.000 LAT C6 O6 HO6 109.470 3.000 LAT C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LAT var_1 C1, C2, O2, HO2, -66.000 20.000 1 LAT var_2 C1, C2, C3, C4, -50.095 20.000 3 LAT var_3 C2, C3, O3, HO3, 64.000 20.000 1 LAT var_4 C2, C3, C4, O1 173.000 20.000 3 LAT var_5 C3, C4, O1 C1 101.000 20.000 3 LAT var_6 C3, C4, C5, O5, -55.000 20.000 3 LAT var_7 C4, C5, C6, O6, -167.000 20.000 3 LAT var_8 C5, C6, O6, HO6, 137.000 20.000 1 LAT var_9 C4, C5, O5, C1, 56.691 20.000 3 LAT var_10 C2, C1, O1, HO1, -69.000 20.000 1 LAT var_11 C4, O1 C1 C2 -135.000 20.000 3 LAT var_12 O1, C1 C2 C3 -82.000 20.000 3 LAT var_13 C1 C2 O2 HO2 -50.000 20.000 1 LAT var_14 C1 C2 C3 C4 -57.157 20.000 3 LAT var_15 C2 C3 O3 HO3 -60.000 20.000 1 LAT var_16 C2 C3 C4 C5 54.000 20.000 3 LAT var_17 C3 C4 O4 HO4 164.000 20.000 1 LAT var_18 C3 C4 C5 O5 -53.000 20.000 3 LAT var_19 C4 C5 C6 O6 180.000 20.000 3 LAT var_20 C5 C6 O6 HO6 -129.000 20.000 1 LAT var_21 C4 C5 O5 C1 56.000 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign LAT chir_01 C5, C4, O5, C6, positiv LAT chir_02 C4, C3, O1 C5, positiv LAT chir_03 C3, C2, O3, C4, negativ LAT chir_04 C2, C1, O2, C3, positiv LAT chir_05 C1, O1, O5, C2, negativ LAT chir_06 C5 C4 O5 C6 positiv LAT chir_07 C4 C3 O4 C5 negativ LAT chir_08 C3 C2 O3 C4 negativ LAT chir_09 C2 C1 O2 C3 positiv LAT chir_10 C1 O1 O5 C2 positiv # data_comp_SUC # 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 SUC O6, O OH1 0.000 SUC HO6, H HOH1 0.000 SUC C6, C CH2 0.000 SUC H6,1 H HCH2 0.000 SUC H6,2 H HCH2 0.000 SUC C5, C CH1 0.000 SUC H5, H HCH1 0.000 SUC O2, O O2 0.000 SUC C4, C CH1 0.000 SUC H4, H HCH1 0.000 SUC O4, O OH1 0.000 SUC HO4, H HOH1 0.000 SUC C3, C CH1 0.000 SUC H3, H HCH1 0.000 SUC O3, O OH1 0.000 SUC HO3, H HOH1 0.000 SUC C2, C CT 0.000 SUC C1, C CH2 0.000 SUC H1,1 H HCH2 0.000 SUC H1,2 H HCH2 0.000 SUC O1, O OH1 0.000 SUC HO1, H HOH1 0.000 SUC O1 O O2 0.000 SUC C1 C CH1 0.000 SUC H1 H HCH1 0.000 SUC C2 C CH1 0.000 SUC H2 H HCH1 0.000 SUC O2 O OH1 0.000 SUC HO2 H HOH1 0.000 SUC C3 C CH1 0.000 SUC H3 H HCH1 0.000 SUC O3 O OH1 0.000 SUC HO3 H HOH1 0.000 SUC C4 C CH1 0.000 SUC H4 H HCH1 0.000 SUC O4 O OH1 0.000 SUC HO4 H HOH1 0.000 SUC C5 C CH1 0.000 SUC H5 H HCH1 0.000 SUC O5 O O2 0.000 SUC C6 C CH2 0.000 SUC H61 H HCH2 0.000 SUC H62 H HCH2 0.000 SUC O6 O OH1 0.000 SUC HO6 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SUC C1, n/a C2, START SUC H1,1 C1, . . SUC H1,2 C1, . . SUC C3, C2, C4, . SUC H3, C3, . . SUC O3, C3, HO3, . SUC HO3, O3, . . SUC C4, C3, C5, . SUC H4, C4, . . SUC O4, C4, HO4, . SUC HO4, O4, . . SUC C5, C4, C6, . SUC H5, C5, . . SUC O2, C5, . . SUC C6, C5, O6, . SUC H6,1 C6, . . SUC H6,2 C6, . . SUC O6, C6, HO6, . SUC HO6, O6, . . SUC C2, C1, O1 . SUC O1, C1, HO1, . SUC HO1, O1, . . SUC O1 C2, C1 . SUC C1 O1 C2 . SUC H1 C1 . . SUC C2 C1 C3 . SUC H2 C2 . . SUC O2 C2 HO2 . SUC HO2 O2 . . SUC C3 C2 C4 . SUC H3 C3 . . SUC O3 C3 HO3 . SUC HO3 O3 . . SUC C4 C3 C5 . SUC H4 C4 . . SUC O4 C4 HO4 . SUC HO4 O4 . . SUC C5 C4 C6 . SUC H5 C5 . . SUC O5 C5 . . SUC C6 C5 O6 . SUC H61 C6 . . SUC H62 C6 . . SUC O6 C6 HO6 . SUC HO6 O6 . END SUC C1 O5 . ADD SUC C2, O2, . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SUC HO6, O6, coval 0.980 0.020 SUC C6, O6, coval 1.410 0.020 SUC H6,1 C6, coval 1.090 0.020 SUC H6,2 C6, coval 1.090 0.020 SUC C5, C6, coval 1.524 0.020 SUC H5, C5, coval 1.090 0.020 SUC O2, C5, coval 1.410 0.020 SUC C4, C5, coval 1.524 0.020 SUC H4, C4, coval 1.090 0.020 SUC O4, C4, coval 1.410 0.020 SUC HO4, O4, coval 0.980 0.020 SUC C3, C4, coval 1.524 0.020 SUC H3, C3, coval 1.090 0.020 SUC O3, C3, coval 1.410 0.020 SUC HO3, O3, coval 0.980 0.020 SUC C2, C3, coval 1.524 0.020 SUC C2, O2, coval 1.410 0.020 SUC C1, C2, coval 1.524 0.020 SUC H1,1 C1, coval 1.090 0.020 SUC H1,2 C1, coval 1.090 0.020 SUC O1, C1, coval 1.410 0.020 SUC HO1, O1, coval 0.980 0.020 SUC O1 C2, coval 1.410 0.020 SUC C1 O1 coval 1.410 0.020 SUC C1 O5 coval 1.410 0.020 SUC H1 C1 coval 1.090 0.020 SUC C2 C1 coval 1.524 0.020 SUC H2 C2 coval 1.090 0.020 SUC O2 C2 coval 1.410 0.020 SUC HO2 O2 coval 0.980 0.020 SUC C3 C2 coval 1.524 0.020 SUC H3 C3 coval 1.090 0.020 SUC O3 C3 coval 1.410 0.020 SUC HO3 O3 coval 0.980 0.020 SUC C4 C3 coval 1.524 0.020 SUC H4 C4 coval 1.090 0.020 SUC O4 C4 coval 1.410 0.020 SUC HO4 O4 coval 0.980 0.020 SUC C5 C4 coval 1.524 0.020 SUC H5 C5 coval 1.090 0.020 SUC O5 C5 coval 1.410 0.020 SUC C6 C5 coval 1.524 0.020 SUC H61 C6 coval 1.090 0.020 SUC H62 C6 coval 1.090 0.020 SUC O6 C6 coval 1.410 0.020 SUC HO6 O6 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SUC HO6, O6, C6, 109.470 3.000 SUC O6, C6, H6,1 109.470 3.000 SUC O6, C6, H6,2 109.470 3.000 SUC O6, C6, C5, 109.470 3.000 SUC H6,1 C6, H6,2 107.900 3.000 SUC H6,1 C6, C5, 109.470 3.000 SUC H6,2 C6, C5, 109.470 3.000 SUC C6, C5, H5, 108.340 3.000 SUC C6, C5, O2, 109.470 3.000 SUC C6, C5, C4, 111.000 3.000 SUC H5, C5, O2, 109.470 3.000 SUC H5, C5, C4, 108.340 3.000 SUC O2, C5, C4, 109.470 3.000 SUC C5, O2, C2, 111.800 3.000 SUC C5, C4, H4, 108.340 3.000 SUC C5, C4, O4, 109.470 3.000 SUC C5, C4, C3, 111.000 3.000 SUC H4, C4, O4, 109.470 3.000 SUC H4, C4, C3, 108.340 3.000 SUC O4, C4, C3, 109.470 3.000 SUC C4, O4, HO4, 109.470 3.000 SUC C4, C3, H3, 108.340 3.000 SUC C4, C3, O3, 109.470 3.000 SUC C4, C3, C2, 111.000 3.000 SUC H3, C3, O3, 109.470 3.000 SUC H3, C3, C2, 108.340 3.000 SUC O3, C3, C2, 109.470 3.000 SUC C3, O3, HO3, 109.470 3.000 SUC C3, C2, C1, 111.000 3.000 SUC C3, C2, O1 109.470 3.000 SUC C3, C2, O2, 109.470 3.000 SUC C1, C2, O1 109.470 3.000 SUC C1, C2, O2, 109.470 3.000 SUC O1 C2, O2, 109.500 3.000 SUC C2, C1, H1,1 109.470 3.000 SUC C2, C1, H1,2 109.470 3.000 SUC C2, C1, O1, 109.470 3.000 SUC H1,1 C1, H1,2 107.900 3.000 SUC H1,1 C1, O1, 109.470 3.000 SUC H1,2 C1, O1, 109.470 3.000 SUC C1, O1, HO1, 109.470 3.000 SUC C2, O1 C1 111.800 3.000 SUC O1 C1 H1 109.470 3.000 SUC O1 C1 C2 109.470 3.000 SUC O1 C1 O5 109.470 3.000 SUC H1 C1 C2 108.340 3.000 SUC H1 C1 O5 109.470 3.000 SUC C2 C1 O5 109.470 3.000 SUC C1 C2 H2 108.340 3.000 SUC C1 C2 O2 109.470 3.000 SUC C1 C2 C3 111.000 3.000 SUC H2 C2 O2 109.470 3.000 SUC H2 C2 C3 108.340 3.000 SUC O2 C2 C3 109.470 3.000 SUC C2 O2 HO2 109.470 3.000 SUC C2 C3 H3 108.340 3.000 SUC C2 C3 O3 109.470 3.000 SUC C2 C3 C4 111.000 3.000 SUC H3 C3 O3 109.470 3.000 SUC H3 C3 C4 108.340 3.000 SUC O3 C3 C4 109.470 3.000 SUC C3 O3 HO3 109.470 3.000 SUC C3 C4 H4 108.340 3.000 SUC C3 C4 O4 109.470 3.000 SUC C3 C4 C5 111.000 3.000 SUC H4 C4 O4 109.470 3.000 SUC H4 C4 C5 108.340 3.000 SUC O4 C4 C5 109.470 3.000 SUC C4 O4 HO4 109.470 3.000 SUC C4 C5 H5 108.340 3.000 SUC C4 C5 O5 109.470 3.000 SUC C4 C5 C6 111.000 3.000 SUC H5 C5 O5 109.470 3.000 SUC H5 C5 C6 108.340 3.000 SUC O5 C5 C6 109.470 3.000 SUC C5 O5 C1 111.800 3.000 SUC C5 C6 H61 109.470 3.000 SUC C5 C6 H62 109.470 3.000 SUC C5 C6 O6 109.470 3.000 SUC H61 C6 H62 107.900 3.000 SUC H61 C6 O6 109.470 3.000 SUC H62 C6 O6 109.470 3.000 SUC C6 O6 HO6 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SUC var_1 C1, C2, O1 C1 88.259 20.000 1 SUC var_2 C1, C2, C3, C4, -145.680 20.000 3 SUC var_3 C2, C3, C4, C5, 40.107 20.000 3 SUC var_4 C3, C4, C5, C6, -162.000 20.000 3 SUC var_5 C4, C5, C6, O6, -13.259 20.000 3 SUC var_6 C5, C6, O6, HO6, 0.000 20.000 1 SUC var_7 C3, C4, O4, HO4, 0.000 20.000 1 SUC var_8 C2, C3, O3, HO3, 0.000 20.000 1 SUC var_9 C2, O1 C1 C2 -166.140 20.000 3 SUC var_10 O1 C1 C2 C3 -65.171 20.000 3 SUC var_11 C1 C2 O2 HO2 0.000 20.000 1 SUC var_12 C1 C2 C3 C4 -58.165 20.000 3 SUC var_13 C2 C3 O3 HO3 0.000 20.000 1 SUC var_14 C2 C3 C4 C5 59.403 20.000 3 SUC var_15 C3 C4 O4 HO4 0.000 20.000 1 SUC var_16 C3 C4 C5 C6 -179.164 20.000 3 SUC var_17 C4 C5 O5 C1 60.608 20.000 1 SUC var_18 C4 C5 C6 O6 -85.945 20.000 3 SUC var_19 C5 C6 O6 HO6 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SUC chir_01 C1 C2 O1 O5 negativ SUC chir_02 C2 C1 C3 O2 negativ SUC chir_03 C3 C2 C4 O3 positiv SUC chir_04 C4 C3 C5 O4 negativ SUC chir_05 C5 C4 C6 O5 negativ SUC chir_06 C3, C2, C4, O3, positiv SUC chir_07 C4, C3, C5, O4, negativ SUC chir_08 C5, C4, C6, O2, negativ # data_comp_GCU-b-D # 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 GCU-b-D C1 C CH1 0.000 GCU-b-D H1 H HCH1 0.000 GCU-b-D O1 C OH1 0.000 GCU-b-D HO1 H HOH1 0.000 GCU-b-D C2 C CH1 0.000 GCU-b-D H2 H HCH1 0.000 GCU-b-D O2 O OH1 0.000 GCU-b-D HO2 H HOH1 0.000 GCU-b-D C3 C CH1 0.000 GCU-b-D H3 H HCH1 0.000 GCU-b-D O3 O OH1 0.000 GCU-b-D HO3 H HOH1 0.000 GCU-b-D C4 C CH1 0.000 GCU-b-D H4 H HCH1 0.000 GCU-b-D O4 O OH1 0.000 GCU-b-D HO4 H HOH1 0.000 GCU-b-D C5 C CH1 0.000 GCU-b-D H5 H HCH1 0.000 GCU-b-D C6 C C 0.000 GCU-b-D O6A O O 0.000 GCU-b-D O6B O O 0.000 GCU-b-D O5 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GCU-b-D C1 n/a C2 START GCU-b-D H1 C1 . . GCU-b-D O1 C1 HO1 . GCU-b-D HO1 O1 . . GCU-b-D C2 C1 C3 . GCU-b-D H2 C2 . . GCU-b-D O2 C2 HO2 . GCU-b-D HO2 O2 . . GCU-b-D C3 C2 C4 . GCU-b-D H3 C3 . . GCU-b-D O3 C3 HO3 . GCU-b-D HO3 O3 . . GCU-b-D C4 C3 C5 . GCU-b-D H4 C4 . . GCU-b-D O4 C4 HO4 . GCU-b-D HO4 O4 . . GCU-b-D C5 C4 O5 . GCU-b-D H5 C5 . . GCU-b-D C6 C5 O6B . GCU-b-D O6A C6 . . GCU-b-D O6B C6 . . GCU-b-D O5 C5 . END GCU-b-D O5 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GCU-b-D O1 C1 coval 1.410 0.020 GCU-b-D C2 C1 coval 1.524 0.020 GCU-b-D O2 C2 coval 1.410 0.020 GCU-b-D C3 C2 coval 1.524 0.020 GCU-b-D O3 C3 coval 1.410 0.020 GCU-b-D C4 C3 coval 1.524 0.020 GCU-b-D O4 C4 coval 1.410 0.020 GCU-b-D C5 C4 coval 1.524 0.020 GCU-b-D C6 C5 coval 1.524 0.020 GCU-b-D O5 C5 coval 1.410 0.020 GCU-b-D H1 C1 coval 1.090 0.020 GCU-b-D HO1 O1 coval 0.980 0.020 GCU-b-D H2 C2 coval 1.090 0.020 GCU-b-D HO2 O2 coval 0.980 0.020 GCU-b-D H3 C3 coval 1.090 0.020 GCU-b-D HO3 O3 coval 0.980 0.020 GCU-b-D H4 C4 coval 1.090 0.020 GCU-b-D HO4 O4 coval 0.980 0.020 GCU-b-D H5 C5 coval 1.090 0.020 GCU-b-D O6A C6 coval 1.240 0.020 GCU-b-D O6B C6 coval 1.240 0.020 GCU-b-D C1 O5 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GCU-b-D H1 C1 O1 109.470 3.000 GCU-b-D O1 C1 C2 109.470 3.000 GCU-b-D H1 C1 O5 109.470 3.000 GCU-b-D H1 C1 C2 109.470 3.000 GCU-b-D C2 C1 O5 109.470 3.000 GCU-b-D O1 C1 O5 109.470 3.000 GCU-b-D C1 O1 HO1 109.470 3.000 GCU-b-D C1 C2 H2 108.340 3.000 GCU-b-D C1 C2 O2 109.470 3.000 GCU-b-D C1 C2 C3 111.000 3.000 GCU-b-D H2 C2 O2 109.470 3.000 GCU-b-D O2 C2 C3 109.470 3.000 GCU-b-D C2 O2 HO2 109.470 3.000 GCU-b-D C2 C3 H3 108.340 3.000 GCU-b-D C2 C3 O3 109.470 3.000 GCU-b-D C2 C3 C4 111.000 3.000 GCU-b-D H3 C3 O3 109.470 3.000 GCU-b-D O3 C3 C4 109.470 3.000 GCU-b-D C3 O3 HO3 109.470 3.000 GCU-b-D C3 C4 H4 108.340 3.000 GCU-b-D C3 C4 O4 109.470 3.000 GCU-b-D C3 C4 C5 111.000 3.000 GCU-b-D H4 C4 O4 109.470 3.000 GCU-b-D O4 C4 C5 109.470 3.000 GCU-b-D C4 O4 HO4 109.470 3.000 GCU-b-D C4 C5 H5 108.340 3.000 GCU-b-D C4 C5 C6 111.000 3.000 GCU-b-D C4 C5 O5 109.470 3.000 GCU-b-D H5 C5 C6 108.340 3.000 GCU-b-D C6 C5 O5 109.470 3.000 GCU-b-D C5 C6 O6A 118.000 3.000 GCU-b-D C5 C6 O6B 118.000 3.000 GCU-b-D O6A C6 O6B 124.000 3.000 GCU-b-D C5 O5 C1 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GCU-b-D var_1 C1 C2 O2 HO2 0.000 20.000 1 GCU-b-D var_2 C1 C2 C3 C4 -54.967 20.000 3 GCU-b-D var_3 C2 C3 O3 HO3 0.000 20.000 1 GCU-b-D var_4 C2 C3 C4 C5 56.467 20.000 3 GCU-b-D var_5 C3 C4 O4 HO4 0.000 20.000 1 GCU-b-D var_6 C3 C4 C5 O5 -56.729 20.000 3 GCU-b-D var_7 C4 C5 C6 O6B 176.307 20.000 3 GCU-b-D var_9 C4 C5 O5 C1 65.703 20.000 3 GCU-b-D var_10 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GCU-b-D chir_01 C5 C4 O5 C6 positiv GCU-b-D chir_02 C4 C3 O4 C5 positiv GCU-b-D chir_03 C3 C2 O3 C4 negativ GCU-b-D chir_04 C2 C1 O2 C3 positiv GCU-b-D chir_05 C1 O1 O5 C2 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd GCU-b-D plan1 C5 0.020 GCU-b-D plan1 C6 0.020 GCU-b-D plan1 O6A 0.020 GCU-b-D plan1 O6B 0.020 # data_comp_CEG-b-D # 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 CEG-b-D O8B O O 0.000 CEG-b-D C8 C C 0.000 CEG-b-D O8A O O 0.000 CEG-b-D C7 C C 0.000 CEG-b-D O6 O O2 0.000 CEG-b-D C9 C C 0.000 CEG-b-D H9C H HC 0.000 CEG-b-D H9B H HC 0.000 CEG-b-D H9A H HC 0.000 CEG-b-D O4 O O2 0.000 CEG-b-D C4 C C 0.000 CEG-b-D H4 H HC 0.000 CEG-b-D C5 C C 0.000 CEG-b-D H5 H HC 0.000 CEG-b-D O5 O O2 0.000 CEG-b-D C6 C C 0.000 CEG-b-D H6B H HC 0.000 CEG-b-D H6A H HC 0.000 CEG-b-D C3 C C 0.000 CEG-b-D H3 H HC 0.000 CEG-b-D O3 O O 0.000 CEG-b-D C2 C C 0.000 CEG-b-D H2 H HC 0.000 CEG-b-D O2 O O 0.000 CEG-b-D C1 C C 0.000 CEG-b-D H1 H HC 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CEG-b-D C1 n/a C2 START CEG-b-D H1 C1 . . CEG-b-D C2 C1 C3 . CEG-b-D H2 C2 . . CEG-b-D O2 C2 . . CEG-b-D C3 C2 C4 . CEG-b-D H3 C3 . . CEG-b-D O3 C3 . . CEG-b-D C4 C3 O4 . CEG-b-D H4 C4 . . CEG-b-D O4 C4 C7 . CEG-b-D C7 O4 O6 . CEG-b-D C8 C7 O8B . CEG-b-D O8A C8 . . CEG-b-D O8B C8 . . CEG-b-D C9 C7 H9A . CEG-b-D H9C C9 . . CEG-b-D H9B C9 . . CEG-b-D H9A C9 . . CEG-b-D O6 C7 C6 . CEG-b-D C6 O6 C5 . CEG-b-D H6B C6 . . CEG-b-D H6A C6 . . CEG-b-D C5 C6 O5 . CEG-b-D H5 C5 . . CEG-b-D O5 C5 . END CEG-b-D C1 O5 . ADD CEG-b-D C6 C4 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CEG-b-D C8 O8B coval 1.310 0.020 CEG-b-D O8A C8 coval 1.310 0.020 CEG-b-D C7 C8 coval 1.520 0.020 CEG-b-D O6 C7 coval 1.410 0.020 CEG-b-D C9 C7 coval 1.480 0.020 CEG-b-D H9C C9 coval 1.100 0.020 CEG-b-D H9B C9 coval 1.100 0.020 CEG-b-D H9A C9 coval 1.100 0.020 CEG-b-D O4 C7 coval 1.410 0.020 CEG-b-D C4 O4 coval 1.410 0.020 CEG-b-D H4 C4 coval 1.100 0.020 CEG-b-D C5 C4 coval 1.520 0.020 CEG-b-D H5 C5 coval 1.101 0.020 CEG-b-D O5 C5 coval 1.410 0.020 CEG-b-D C6 C5 coval 1.520 0.020 CEG-b-D C6 O6 coval 1.410 0.020 CEG-b-D H6B C6 coval 1.100 0.020 CEG-b-D H6A C6 coval 1.100 0.020 CEG-b-D C3 C4 coval 1.520 0.020 CEG-b-D H3 C3 coval 1.100 0.020 CEG-b-D O3 C3 coval 1.410 0.020 CEG-b-D C2 C3 coval 1.520 0.020 CEG-b-D H2 C2 coval 1.100 0.020 CEG-b-D O2 C2 coval 1.410 0.020 CEG-b-D C1 C2 coval 1.520 0.020 CEG-b-D C1 O5 coval 1.410 0.020 CEG-b-D H1 C1 coval 1.100 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CEG-b-D O8B C8 O8A 124.000 3.000 CEG-b-D O8B C8 C7 118.000 3.000 CEG-b-D O8A C8 C7 118.000 3.000 CEG-b-D C8 C7 O6 109.500 3.000 CEG-b-D C8 C7 C9 109.500 3.000 CEG-b-D C8 C7 O4 109.500 3.000 CEG-b-D O6 C7 C9 109.500 3.000 CEG-b-D O6 C7 O4 109.500 3.000 CEG-b-D C9 C7 O4 109.500 3.000 CEG-b-D C7 O6 C6 111.800 3.000 CEG-b-D C7 C9 H9C 109.000 3.000 CEG-b-D C7 C9 H9B 109.000 3.000 CEG-b-D C7 C9 H9A 109.000 3.000 CEG-b-D H9C C9 H9B 109.000 3.000 CEG-b-D H9C C9 H9A 109.000 3.000 CEG-b-D H9B C9 H9A 109.000 3.000 CEG-b-D C7 O4 C4 111.800 3.000 CEG-b-D O4 C4 H4 109.000 3.000 CEG-b-D O4 C4 C5 109.000 3.000 CEG-b-D O4 C4 C3 109.000 3.000 CEG-b-D H4 C4 C5 109.000 3.000 CEG-b-D H4 C4 C3 109.000 3.000 CEG-b-D C5 C4 C3 109.000 3.000 CEG-b-D C4 C5 H5 109.000 3.000 CEG-b-D C4 C5 O5 109.000 3.000 CEG-b-D C4 C5 C6 109.000 3.000 CEG-b-D H5 C5 O5 109.000 3.000 CEG-b-D H5 C5 C6 109.000 3.000 CEG-b-D O5 C5 C6 109.000 3.000 CEG-b-D C5 O5 C1 111.800 3.000 CEG-b-D C5 C6 H6B 109.000 3.000 CEG-b-D C5 C6 H6A 109.000 3.000 CEG-b-D C5 C6 O6 109.000 3.000 CEG-b-D H6B C6 H6A 109.000 3.000 CEG-b-D H6B C6 O6 109.000 3.000 CEG-b-D H6A C6 O6 109.000 3.000 CEG-b-D C4 C3 H3 109.000 3.000 CEG-b-D C4 C3 O3 109.500 3.000 CEG-b-D C4 C3 C2 109.000 3.000 CEG-b-D H3 C3 O3 109.000 3.000 CEG-b-D H3 C3 C2 109.000 3.000 CEG-b-D O3 C3 C2 109.500 3.000 CEG-b-D C3 C2 H2 109.000 3.000 CEG-b-D C3 C2 O2 109.500 3.000 CEG-b-D C3 C2 C1 109.000 3.000 CEG-b-D H2 C2 O2 109.000 3.000 CEG-b-D H2 C2 C1 109.000 3.000 CEG-b-D O2 C2 C1 109.500 3.000 CEG-b-D C2 C1 H1 109.000 3.000 CEG-b-D C2 C1 O5 109.000 3.000 CEG-b-D H1 C1 O5 109.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CEG-b-D var_1 O8B C8 C7 O4 -113.147 20.000 1 CEG-b-D var_2 C8 C7 O6 C6 62.719 20.000 1 CEG-b-D var_3 C8 C7 C9 H9A 62.782 20.000 1 CEG-b-D var_4 C8 C7 O4 C4 -60.370 20.000 1 CEG-b-D var_5 C7 O4 C4 C3 175.676 20.000 1 CEG-b-D var_6 O4 C4 C5 C6 54.425 20.000 1 CEG-b-D var_7 C4 C5 O5 C1 62.398 20.000 1 CEG-b-D var_8 C4 C5 C6 O6 -51.162 20.000 1 CEG-b-D var_9 O4 C4 C3 C2 176.241 20.000 1 CEG-b-D var_10 C4 C3 C2 C1 -53.207 20.000 1 CEG-b-D var_11 C3 C2 C1 O5 57.472 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CEG-b-D chir_01 C2 C1 C3 O2 negativ CEG-b-D chir_02 C3 C2 C4 O3 positiv CEG-b-D chir_03 C4 C3 C5 O4 negativ CEG-b-D chir_04 C5 C4 C6 O5 negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CEG-b-D plan-1 C8 0.020 CEG-b-D plan-1 C7 0.020 CEG-b-D plan-1 O8A 0.020 CEG-b-D plan-1 O8B 0.020 # ------------------------------------------------------