# ------------------------------------------------ # # --- 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 BCL . 'BACTERIOCHLOROPHYLL A ' non-polymer 140 66 . BPH . 'BACTERIOPHEOPHYTIN A ' non-polymer 141 65 . U10 . 'UBIQUINONE-10 ' non-polymer 153 63 . INH . 'N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)' non-polymer 70 35 . EQP . '(4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA ' non-polymer 40 21 . ALF . 'TETRAFLUOROALUMINATE ION ' non-polymer 5 5 . SGN . 'N,O6-DISULFO-GLUCOSAMINE ' non-polymer 33 20 . BME . 'BETA-MERCAPTOETHANOL ' non-polymer 10 4 . PHS . 'PHOSPHONO GROUP ' non-polymer 6 4 . HED . '2-HYDROXYETHYL DISULFIDE ' non-polymer 18 8 . DDF . '5,10-DIDEAZAFOLIC ACID ' non-polymer 53 32 . POP . 'PYROPHOSPHATE 2- ' non-polymer 13 9 . B12 . 'COBALAMIN ' non-polymer 95 91 . # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_BCL # 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 BCL O1D O O 0.000 BCL CGD C C 0.000 BCL O2D O O2 0.000 BCL CED C CH3 0.000 BCL HED3 H HCH3 0.000 BCL HED2 H HCH3 0.000 BCL HED1 H HCH3 0.000 BCL CBD C CH1 0.000 BCL HBD H HCH1 0.000 BCL CHA C CR6 0.000 BCL C4D C CR6 0.000 BCL C3D C C 0.000 BCL CAD C C 0.000 BCL OBD O O 0.000 BCL C2D C CR5 0.000 BCL CMD C CH3 0.000 BCL HMD3 H HCH3 0.000 BCL HMD2 H HCH3 0.000 BCL HMD1 H HCH3 0.000 BCL ND N NR56 0.000 BCL C1D C CR5 0.000 BCL CHD C C1 0.000 BCL HHD H HC1 0.000 BCL C4C C C 0.000 BCL C3C C CH1 0.000 BCL H3C H HCH1 0.000 BCL CAC C CH2 0.000 BCL HAC1 H HCH2 0.000 BCL HAC2 H HCH2 0.000 BCL CBC C CH3 0.000 BCL HBC3 H HCH3 0.000 BCL HBC2 H HCH3 0.000 BCL HBC1 H HCH3 0.000 BCL C2C C CH1 0.000 BCL H2C H HCH1 0.000 BCL CMC C CH3 0.000 BCL HMC3 H HCH3 0.000 BCL HMC2 H HCH3 0.000 BCL HMC1 H HCH3 0.000 BCL C1C C C 0.000 BCL NC N NT 0.000 BCL MG MG MG 0.000 BCL CHC C C1 0.000 BCL HHC H HC1 0.000 BCL C4B C CR5 0.000 BCL C3B C CR5 0.000 BCL CAB C C 0.000 BCL CBB C CH3 0.000 BCL HBB3 H HCH3 0.000 BCL HBB2 H HCH3 0.000 BCL HBB1 H HCH3 0.000 BCL OBB O O 0.000 BCL NB N NR56 0.000 BCL C1B C CR56 0.000 BCL C2B C CR5 0.000 BCL CMB C CH3 0.000 BCL HMB3 H HCH3 0.000 BCL HMB2 H HCH3 0.000 BCL HMB1 H HCH3 0.000 BCL CHB C CR16 0.000 BCL HHB H HCR6 0.000 BCL C4A C CR6 0.000 BCL C3A C CH1 0.000 BCL H3A H HCH1 0.000 BCL CMA C CH3 0.000 BCL HMA3 H HCH3 0.000 BCL HMA2 H HCH3 0.000 BCL HMA1 H HCH3 0.000 BCL NA N NR66 0.000 BCL C1A C CR6 0.000 BCL C2A C CH1 0.000 BCL H2A H HCH1 0.000 BCL CAA C CH2 0.000 BCL HAA1 H HCH2 0.000 BCL HAA2 H HCH2 0.000 BCL CBA C CH2 0.000 BCL HBA1 H HCH2 0.000 BCL HBA2 H HCH2 0.000 BCL CGA C C 0.000 BCL O1A O O 0.000 BCL O2A O O2 0.000 BCL C1 C CH2 0.000 BCL H11 H HCH2 0.000 BCL H12 H HCH2 0.000 BCL C2 C C1 0.000 BCL H2 H HC1 0.000 BCL C3 C C 0.000 BCL C4 C CH3 0.000 BCL H43 H HCH3 0.000 BCL H42 H HCH3 0.000 BCL H41 H HCH3 0.000 BCL C5 C CH2 0.000 BCL H51 H HCH2 0.000 BCL H52 H HCH2 0.000 BCL C6 C CH2 0.000 BCL H61 H HCH2 0.000 BCL H62 H HCH2 0.000 BCL C7 C CH2 0.000 BCL H71 H HCH2 0.000 BCL H72 H HCH2 0.000 BCL C8 C CH1 0.000 BCL H8 H HCH1 0.000 BCL C9 C CH3 0.000 BCL H93 H HCH3 0.000 BCL H92 H HCH3 0.000 BCL H91 H HCH3 0.000 BCL C10 C CH2 0.000 BCL H101 H HCH2 0.000 BCL H102 H HCH2 0.000 BCL C11 C CH2 0.000 BCL H111 H HCH2 0.000 BCL H112 H HCH2 0.000 BCL C12 C CH2 0.000 BCL H121 H HCH2 0.000 BCL H122 H HCH2 0.000 BCL C13 C CH1 0.000 BCL H13 H HCH1 0.000 BCL C14 C CH3 0.000 BCL H143 H HCH3 0.000 BCL H142 H HCH3 0.000 BCL H141 H HCH3 0.000 BCL C15 C CH2 0.000 BCL H151 H HCH2 0.000 BCL H152 H HCH2 0.000 BCL C16 C CH2 0.000 BCL H161 H HCH2 0.000 BCL H162 H HCH2 0.000 BCL C17 C CH2 0.000 BCL H171 H HCH2 0.000 BCL H172 H HCH2 0.000 BCL C18 C CH1 0.000 BCL H18 H HCH1 0.000 BCL C20 C CH3 0.000 BCL H203 H HCH3 0.000 BCL H202 H HCH3 0.000 BCL H201 H HCH3 0.000 BCL C19 C CH3 0.000 BCL H193 H HCH3 0.000 BCL H192 H HCH3 0.000 BCL H191 H HCH3 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 BCL O1D n/a CGD START BCL CGD O1D CBD . BCL O2D CGD CED . BCL CED O2D HED1 . BCL HED3 CED . . BCL HED2 CED . . BCL HED1 CED . . BCL CBD CGD CHA . BCL HBD CBD . . BCL CHA CBD C4D . BCL C4D CHA ND . BCL C3D C4D C2D . BCL CAD C3D OBD . BCL OBD CAD . . BCL C2D C3D CMD . BCL CMD C2D HMD1 . BCL HMD3 CMD . . BCL HMD2 CMD . . BCL HMD1 CMD . . BCL ND C4D C1D . BCL C1D ND CHD . BCL CHD C1D C4C . BCL HHD CHD . . BCL C4C CHD C3C . BCL C3C C4C C2C . BCL H3C C3C . . BCL CAC C3C CBC . BCL HAC1 CAC . . BCL HAC2 CAC . . BCL CBC CAC HBC1 . BCL HBC3 CBC . . BCL HBC2 CBC . . BCL HBC1 CBC . . BCL C2C C3C C1C . BCL H2C C2C . . BCL CMC C2C HMC1 . BCL HMC3 CMC . . BCL HMC2 CMC . . BCL HMC1 CMC . . BCL C1C C2C CHC . BCL NC C1C MG . BCL MG NC . . BCL CHC C1C C4B . BCL HHC CHC . . BCL C4B CHC NB . BCL C3B C4B CAB . BCL CAB C3B OBB . BCL CBB CAB HBB1 . BCL HBB3 CBB . . BCL HBB2 CBB . . BCL HBB1 CBB . . BCL OBB CAB . . BCL NB C4B C1B . BCL C1B NB CHB . BCL C2B C1B CMB . BCL CMB C2B HMB1 . BCL HMB3 CMB . . BCL HMB2 CMB . . BCL HMB1 CMB . . BCL CHB C1B C4A . BCL HHB CHB . . BCL C4A CHB NA . BCL C3A C4A CMA . BCL H3A C3A . . BCL CMA C3A HMA1 . BCL HMA3 CMA . . BCL HMA2 CMA . . BCL HMA1 CMA . . BCL NA C4A C1A . BCL C1A NA C2A . BCL C2A C1A CAA . BCL H2A C2A . . BCL CAA C2A CBA . BCL HAA1 CAA . . BCL HAA2 CAA . . BCL CBA CAA CGA . BCL HBA1 CBA . . BCL HBA2 CBA . . BCL CGA CBA O2A . BCL O1A CGA . . BCL O2A CGA C1 . BCL C1 O2A C2 . BCL H11 C1 . . BCL H12 C1 . . BCL C2 C1 C3 . BCL H2 C2 . . BCL C3 C2 C5 . BCL C4 C3 H41 . BCL H43 C4 . . BCL H42 C4 . . BCL H41 C4 . . BCL C5 C3 C6 . BCL H51 C5 . . BCL H52 C5 . . BCL C6 C5 C7 . BCL H61 C6 . . BCL H62 C6 . . BCL C7 C6 C8 . BCL H71 C7 . . BCL H72 C7 . . BCL C8 C7 C10 . BCL H8 C8 . . BCL C9 C8 H91 . BCL H93 C9 . . BCL H92 C9 . . BCL H91 C9 . . BCL C10 C8 C11 . BCL H101 C10 . . BCL H102 C10 . . BCL C11 C10 C12 . BCL H111 C11 . . BCL H112 C11 . . BCL C12 C11 C13 . BCL H121 C12 . . BCL H122 C12 . . BCL C13 C12 C15 . BCL H13 C13 . . BCL C14 C13 H141 . BCL H143 C14 . . BCL H142 C14 . . BCL H141 C14 . . BCL C15 C13 C16 . BCL H151 C15 . . BCL H152 C15 . . BCL C16 C15 C17 . BCL H161 C16 . . BCL H162 C16 . . BCL C17 C16 C18 . BCL H171 C17 . . BCL H172 C17 . . BCL C18 C17 C19 . BCL H18 C18 . . BCL C20 C18 H201 . BCL H203 C20 . . BCL H202 C20 . . BCL H201 C20 . . BCL C19 C18 H191 . BCL H193 C19 . . BCL H192 C19 . . BCL H191 C19 . END BCL MG NA . ADD BCL MG NB . ADD BCL MG ND . ADD BCL CHA C1A . ADD BCL C2A C3A . ADD BCL C2B C3B . ADD BCL NC C4C . ADD BCL C1D C2D . ADD BCL CAD CBD . 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 BCL CGD O1D coval 1.250 0.020 BCL O2D CGD coval 1.250 0.020 BCL CED O2D coval 1.410 0.020 BCL HED3 CED coval 1.090 0.020 BCL HED2 CED coval 1.090 0.020 BCL HED1 CED coval 1.090 0.020 BCL CBD CGD coval 1.500 0.020 BCL HBD CBD coval 1.090 0.020 BCL CHA CBD coval 1.500 0.020 BCL CHA C1A coval 1.390 0.020 BCL C4D CHA coval 1.390 0.020 BCL C3D C4D coval 1.390 0.020 BCL CAD C3D coval 1.390 0.020 BCL CAD CBD coval 1.500 0.020 BCL OBD CAD coval 1.410 0.020 BCL C2D C3D coval 1.390 0.020 BCL CMD C2D coval 1.500 0.020 BCL HMD3 CMD coval 1.090 0.020 BCL HMD2 CMD coval 1.090 0.020 BCL HMD1 CMD coval 1.090 0.020 BCL ND C4D coval 1.350 0.020 BCL C1D ND coval 1.365 0.020 BCL C1D C2D coval 1.390 0.020 BCL CHD C1D coval 1.390 0.020 BCL HHD CHD coval 1.090 0.020 BCL C4C CHD coval 1.470 0.020 BCL C3C C4C coval 1.500 0.020 BCL H3C C3C coval 1.090 0.020 BCL CAC C3C coval 1.524 0.020 BCL HAC1 CAC coval 1.090 0.020 BCL HAC2 CAC coval 1.090 0.020 BCL CBC CAC coval 1.524 0.020 BCL HBC3 CBC coval 1.090 0.020 BCL HBC2 CBC coval 1.090 0.020 BCL HBC1 CBC coval 1.090 0.020 BCL C2C C3C coval 1.524 0.020 BCL H2C C2C coval 1.090 0.020 BCL CMC C2C coval 1.524 0.020 BCL HMC3 CMC coval 1.090 0.020 BCL HMC2 CMC coval 1.090 0.020 BCL HMC1 CMC coval 1.090 0.020 BCL C1C C2C coval 1.500 0.020 BCL NC C1C coval 1.330 0.020 BCL NC C4C coval 1.330 0.020 BCL MG NC coval 2.030 0.020 BCL MG NA coval 2.030 0.020 BCL MG NB coval 2.030 0.020 BCL MG ND coval 2.030 0.020 BCL CHC C1C coval 1.390 0.020 BCL HHC CHC coval 1.090 0.020 BCL C4B CHC coval 1.410 0.020 BCL C3B C4B coval 1.390 0.020 BCL CAB C3B coval 1.500 0.020 BCL CBB CAB coval 1.500 0.020 BCL HBB3 CBB coval 1.090 0.020 BCL HBB2 CBB coval 1.090 0.020 BCL HBB1 CBB coval 1.090 0.020 BCL OBB CAB coval 1.250 0.020 BCL NB C4B coval 1.365 0.020 BCL C1B NB coval 1.350 0.020 BCL C2B C1B coval 1.390 0.020 BCL C2B C3B coval 1.390 0.020 BCL CMB C2B coval 1.500 0.020 BCL HMB3 CMB coval 1.090 0.020 BCL HMB2 CMB coval 1.090 0.020 BCL HMB1 CMB coval 1.090 0.020 BCL CHB C1B coval 1.390 0.020 BCL HHB CHB coval 1.090 0.020 BCL C4A CHB coval 1.390 0.020 BCL C3A C4A coval 1.500 0.020 BCL H3A C3A coval 1.090 0.020 BCL CMA C3A coval 1.524 0.020 BCL HMA3 CMA coval 1.090 0.020 BCL HMA2 CMA coval 1.090 0.020 BCL HMA1 CMA coval 1.090 0.020 BCL NA C4A coval 1.370 0.020 BCL C1A NA coval 1.370 0.020 BCL C2A C1A coval 1.500 0.020 BCL C2A C3A coval 1.524 0.020 BCL H2A C2A coval 1.090 0.020 BCL CAA C2A coval 1.524 0.020 BCL HAA1 CAA coval 1.090 0.020 BCL HAA2 CAA coval 1.090 0.020 BCL CBA CAA coval 1.524 0.020 BCL HBA1 CBA coval 1.090 0.020 BCL HBA2 CBA coval 1.090 0.020 BCL CGA CBA coval 1.510 0.020 BCL O1A CGA coval 1.410 0.020 BCL O2A CGA coval 1.250 0.020 BCL C1 O2A coval 1.410 0.020 BCL H11 C1 coval 1.090 0.020 BCL H12 C1 coval 1.090 0.020 BCL C2 C1 coval 1.510 0.020 BCL H2 C2 coval 1.090 0.020 BCL C3 C2 coval 1.390 0.020 BCL C4 C3 coval 1.500 0.020 BCL H43 C4 coval 1.090 0.020 BCL H42 C4 coval 1.090 0.020 BCL H41 C4 coval 1.090 0.020 BCL C5 C3 coval 1.510 0.020 BCL H51 C5 coval 1.090 0.020 BCL H52 C5 coval 1.090 0.020 BCL C6 C5 coval 1.524 0.020 BCL H61 C6 coval 1.090 0.020 BCL H62 C6 coval 1.090 0.020 BCL C7 C6 coval 1.524 0.020 BCL H71 C7 coval 1.090 0.020 BCL H72 C7 coval 1.090 0.020 BCL C8 C7 coval 1.524 0.020 BCL H8 C8 coval 1.090 0.020 BCL C9 C8 coval 1.524 0.020 BCL H93 C9 coval 1.090 0.020 BCL H92 C9 coval 1.090 0.020 BCL H91 C9 coval 1.090 0.020 BCL C10 C8 coval 1.524 0.020 BCL H101 C10 coval 1.090 0.020 BCL H102 C10 coval 1.090 0.020 BCL C11 C10 coval 1.524 0.020 BCL H111 C11 coval 1.090 0.020 BCL H112 C11 coval 1.090 0.020 BCL C12 C11 coval 1.524 0.020 BCL H121 C12 coval 1.090 0.020 BCL H122 C12 coval 1.090 0.020 BCL C13 C12 coval 1.524 0.020 BCL H13 C13 coval 1.090 0.020 BCL C14 C13 coval 1.524 0.020 BCL H143 C14 coval 1.090 0.020 BCL H142 C14 coval 1.090 0.020 BCL H141 C14 coval 1.090 0.020 BCL C15 C13 coval 1.524 0.020 BCL H151 C15 coval 1.090 0.020 BCL H152 C15 coval 1.090 0.020 BCL C16 C15 coval 1.524 0.020 BCL H161 C16 coval 1.090 0.020 BCL H162 C16 coval 1.090 0.020 BCL C17 C16 coval 1.524 0.020 BCL H171 C17 coval 1.090 0.020 BCL H172 C17 coval 1.090 0.020 BCL C18 C17 coval 1.524 0.020 BCL H18 C18 coval 1.090 0.020 BCL C20 C18 coval 1.524 0.020 BCL H203 C20 coval 1.090 0.020 BCL H202 C20 coval 1.090 0.020 BCL H201 C20 coval 1.090 0.020 BCL C19 C18 coval 1.524 0.020 BCL H193 C19 coval 1.090 0.020 BCL H192 C19 coval 1.090 0.020 BCL H191 C19 coval 1.090 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 BCL O1D CGD O2D 119.000 3.000 BCL O1D CGD CBD 120.500 3.000 BCL O2D CGD CBD 120.000 3.000 BCL CGD O2D CED 120.000 3.000 BCL O2D CED HED3 109.470 3.000 BCL O2D CED HED2 109.470 3.000 BCL O2D CED HED1 109.470 3.000 BCL HED3 CED HED2 109.470 3.000 BCL HED3 CED HED1 109.470 3.000 BCL HED2 CED HED1 109.470 3.000 BCL CGD CBD HBD 108.810 3.000 BCL CGD CBD CHA 109.500 3.000 BCL CGD CBD CAD 111.000 3.000 BCL HBD CBD CHA 109.470 3.000 BCL HBD CBD CAD 108.810 3.000 BCL CHA CBD CAD 109.500 3.000 BCL CBD CHA C4D 120.000 3.000 BCL CBD CHA C1A 120.000 3.000 BCL C4D CHA C1A 120.000 3.000 BCL CHA C4D C3D 120.000 3.000 BCL CHA C4D ND 120.000 3.000 BCL C3D C4D ND 120.000 3.000 BCL C4D C3D CAD 120.000 3.000 BCL C4D C3D C2D 120.000 3.000 BCL CAD C3D C2D 120.000 3.000 BCL C3D CAD OBD 120.500 3.000 BCL C3D CAD CBD 120.000 3.000 BCL OBD CAD CBD 120.500 3.000 BCL C3D C2D CMD 108.000 3.000 BCL C3D C2D C1D 117.000 3.000 BCL CMD C2D C1D 126.000 3.000 BCL C2D CMD HMD3 109.470 3.000 BCL C2D CMD HMD2 109.470 3.000 BCL C2D CMD HMD1 109.470 3.000 BCL HMD3 CMD HMD2 109.470 3.000 BCL HMD3 CMD HMD1 109.470 3.000 BCL HMD2 CMD HMD1 109.470 3.000 BCL C4D ND C1D 132.000 3.000 BCL C4D ND MG 120.000 3.000 BCL C1D ND MG 120.000 3.000 BCL ND C1D CHD 108.000 3.000 BCL ND C1D C2D 108.000 3.000 BCL CHD C1D C2D 117.000 3.000 BCL C1D CHD HHD 120.000 3.000 BCL C1D CHD C4C 120.000 3.000 BCL HHD CHD C4C 120.000 3.000 BCL CHD C4C C3C 120.000 3.000 BCL CHD C4C NC 120.000 3.000 BCL C3C C4C NC 120.000 3.000 BCL C4C C3C H3C 108.810 3.000 BCL C4C C3C CAC 109.470 3.000 BCL C4C C3C C2C 109.470 3.000 BCL H3C C3C CAC 108.340 3.000 BCL H3C C3C C2C 108.340 3.000 BCL CAC C3C C2C 111.000 3.000 BCL C3C CAC HAC1 109.470 3.000 BCL C3C CAC HAC2 109.470 3.000 BCL C3C CAC CBC 111.000 3.000 BCL HAC1 CAC HAC2 107.900 3.000 BCL HAC1 CAC CBC 109.470 3.000 BCL HAC2 CAC CBC 109.470 3.000 BCL CAC CBC HBC3 109.470 3.000 BCL CAC CBC HBC2 109.470 3.000 BCL CAC CBC HBC1 109.470 3.000 BCL HBC3 CBC HBC2 109.470 3.000 BCL HBC3 CBC HBC1 109.470 3.000 BCL HBC2 CBC HBC1 109.470 3.000 BCL C3C C2C H2C 108.340 3.000 BCL C3C C2C CMC 111.000 3.000 BCL C3C C2C C1C 109.470 3.000 BCL H2C C2C CMC 108.340 3.000 BCL H2C C2C C1C 108.810 3.000 BCL CMC C2C C1C 109.470 3.000 BCL C2C CMC HMC3 109.470 3.000 BCL C2C CMC HMC2 109.470 3.000 BCL C2C CMC HMC1 109.470 3.000 BCL HMC3 CMC HMC2 109.470 3.000 BCL HMC3 CMC HMC1 109.470 3.000 BCL HMC2 CMC HMC1 109.470 3.000 BCL C2C C1C NC 120.000 3.000 BCL C2C C1C CHC 120.000 3.000 BCL NC C1C CHC 120.000 3.000 BCL C1C NC MG 109.500 3.000 BCL C1C NC C4C 109.470 3.000 BCL MG NC C4C 109.500 3.000 BCL NC MG NA 180.000 3.000 BCL NC MG NB 90.000 3.000 BCL NC MG ND 90.000 3.000 BCL NA MG NB 90.000 3.000 BCL NA MG ND 90.000 3.000 BCL NB MG ND 180.000 3.000 BCL C1C CHC HHC 120.000 3.000 BCL C1C CHC C4B 120.000 3.000 BCL HHC CHC C4B 120.000 3.000 BCL CHC C4B C3B 117.000 3.000 BCL CHC C4B NB 108.000 3.000 BCL C3B C4B NB 108.000 3.000 BCL C4B C3B CAB 117.000 3.000 BCL C4B C3B C2B 108.000 3.000 BCL CAB C3B C2B 117.000 3.000 BCL C3B CAB CBB 116.500 3.000 BCL C3B CAB OBB 120.500 3.000 BCL CBB CAB OBB 123.000 3.000 BCL CAB CBB HBB3 109.470 3.000 BCL CAB CBB HBB2 109.470 3.000 BCL CAB CBB HBB1 109.470 3.000 BCL HBB3 CBB HBB2 109.470 3.000 BCL HBB3 CBB HBB1 109.470 3.000 BCL HBB2 CBB HBB1 109.470 3.000 BCL C4B NB C1B 108.000 3.000 BCL C4B NB MG 120.000 3.000 BCL C1B NB MG 120.000 3.000 BCL NB C1B C2B 108.000 3.000 BCL NB C1B CHB 120.000 3.000 BCL C2B C1B CHB 132.000 3.000 BCL C1B C2B CMB 108.000 3.000 BCL C1B C2B C3B 108.000 3.000 BCL CMB C2B C3B 126.000 3.000 BCL C2B CMB HMB3 109.470 3.000 BCL C2B CMB HMB2 109.470 3.000 BCL C2B CMB HMB1 109.470 3.000 BCL HMB3 CMB HMB2 109.470 3.000 BCL HMB3 CMB HMB1 109.470 3.000 BCL HMB2 CMB HMB1 109.470 3.000 BCL C1B CHB HHB 120.000 3.000 BCL C1B CHB C4A 120.000 3.000 BCL HHB CHB C4A 120.000 3.000 BCL CHB C4A C3A 120.000 3.000 BCL CHB C4A NA 120.000 3.000 BCL C3A C4A NA 120.000 3.000 BCL C4A C3A H3A 109.470 3.000 BCL C4A C3A CMA 109.470 3.000 BCL C4A C3A C2A 109.470 3.000 BCL H3A C3A CMA 108.340 3.000 BCL H3A C3A C2A 108.340 3.000 BCL CMA C3A C2A 111.000 3.000 BCL C3A CMA HMA3 109.470 3.000 BCL C3A CMA HMA2 109.470 3.000 BCL C3A CMA HMA1 109.470 3.000 BCL HMA3 CMA HMA2 109.470 3.000 BCL HMA3 CMA HMA1 109.470 3.000 BCL HMA2 CMA HMA1 109.470 3.000 BCL C4A NA C1A 120.000 3.000 BCL C4A NA MG 120.000 3.000 BCL C1A NA MG 120.000 3.000 BCL NA C1A C2A 120.000 3.000 BCL NA C1A CHA 120.000 3.000 BCL C2A C1A CHA 120.000 3.000 BCL C1A C2A H2A 109.470 3.000 BCL C1A C2A CAA 109.470 3.000 BCL C1A C2A C3A 109.470 3.000 BCL H2A C2A CAA 108.340 3.000 BCL H2A C2A C3A 108.340 3.000 BCL CAA C2A C3A 111.000 3.000 BCL C2A CAA HAA1 109.470 3.000 BCL C2A CAA HAA2 109.470 3.000 BCL C2A CAA CBA 111.000 3.000 BCL HAA1 CAA HAA2 107.900 3.000 BCL HAA1 CAA CBA 109.470 3.000 BCL HAA2 CAA CBA 109.470 3.000 BCL CAA CBA HBA1 109.470 3.000 BCL CAA CBA HBA2 109.470 3.000 BCL CAA CBA CGA 109.470 3.000 BCL HBA1 CBA HBA2 107.900 3.000 BCL HBA1 CBA CGA 109.470 3.000 BCL HBA2 CBA CGA 109.470 3.000 BCL CBA CGA O1A 120.500 3.000 BCL CBA CGA O2A 120.000 3.000 BCL O1A CGA O2A 119.000 3.000 BCL CGA O2A C1 120.000 3.000 BCL O2A C1 H11 109.470 3.000 BCL O2A C1 H12 109.470 3.000 BCL O2A C1 C2 109.500 3.000 BCL H11 C1 H12 107.900 3.000 BCL H11 C1 C2 109.470 3.000 BCL H12 C1 C2 109.470 3.000 BCL C1 C2 H2 120.000 3.000 BCL C1 C2 C3 120.500 3.000 BCL H2 C2 C3 120.000 3.000 BCL C2 C3 C4 120.000 3.000 BCL C2 C3 C5 120.000 3.000 BCL C4 C3 C5 120.000 3.000 BCL C3 C4 H43 109.470 3.000 BCL C3 C4 H42 109.470 3.000 BCL C3 C4 H41 109.470 3.000 BCL H43 C4 H42 109.470 3.000 BCL H43 C4 H41 109.470 3.000 BCL H42 C4 H41 109.470 3.000 BCL C3 C5 H51 109.470 3.000 BCL C3 C5 H52 109.470 3.000 BCL C3 C5 C6 109.470 3.000 BCL H51 C5 H52 107.900 3.000 BCL H51 C5 C6 109.470 3.000 BCL H52 C5 C6 109.470 3.000 BCL C5 C6 H61 109.470 3.000 BCL C5 C6 H62 109.470 3.000 BCL C5 C6 C7 111.000 3.000 BCL H61 C6 H62 107.900 3.000 BCL H61 C6 C7 109.470 3.000 BCL H62 C6 C7 109.470 3.000 BCL C6 C7 H71 109.470 3.000 BCL C6 C7 H72 109.470 3.000 BCL C6 C7 C8 111.000 3.000 BCL H71 C7 H72 107.900 3.000 BCL H71 C7 C8 109.470 3.000 BCL H72 C7 C8 109.470 3.000 BCL C7 C8 H8 108.340 3.000 BCL C7 C8 C9 111.000 3.000 BCL C7 C8 C10 109.470 3.000 BCL H8 C8 C9 108.340 3.000 BCL H8 C8 C10 108.340 3.000 BCL C9 C8 C10 111.000 3.000 BCL C8 C9 H93 109.470 3.000 BCL C8 C9 H92 109.470 3.000 BCL C8 C9 H91 109.470 3.000 BCL H93 C9 H92 109.470 3.000 BCL H93 C9 H91 109.470 3.000 BCL H92 C9 H91 109.470 3.000 BCL C8 C10 H101 109.470 3.000 BCL C8 C10 H102 109.470 3.000 BCL C8 C10 C11 111.000 3.000 BCL H101 C10 H102 107.900 3.000 BCL H101 C10 C11 109.470 3.000 BCL H102 C10 C11 109.470 3.000 BCL C10 C11 H111 109.470 3.000 BCL C10 C11 H112 109.470 3.000 BCL C10 C11 C12 111.000 3.000 BCL H111 C11 H112 107.900 3.000 BCL H111 C11 C12 109.470 3.000 BCL H112 C11 C12 109.470 3.000 BCL C11 C12 H121 109.470 3.000 BCL C11 C12 H122 109.470 3.000 BCL C11 C12 C13 111.000 3.000 BCL H121 C12 H122 107.900 3.000 BCL H121 C12 C13 109.470 3.000 BCL H122 C12 C13 109.470 3.000 BCL C12 C13 H13 108.340 3.000 BCL C12 C13 C14 111.000 3.000 BCL C12 C13 C15 109.470 3.000 BCL H13 C13 C14 108.340 3.000 BCL H13 C13 C15 108.340 3.000 BCL C14 C13 C15 111.000 3.000 BCL C13 C14 H143 109.470 3.000 BCL C13 C14 H142 109.470 3.000 BCL C13 C14 H141 109.470 3.000 BCL H143 C14 H142 109.470 3.000 BCL H143 C14 H141 109.470 3.000 BCL H142 C14 H141 109.470 3.000 BCL C13 C15 H151 109.470 3.000 BCL C13 C15 H152 109.470 3.000 BCL C13 C15 C16 111.000 3.000 BCL H151 C15 H152 107.900 3.000 BCL H151 C15 C16 109.470 3.000 BCL H152 C15 C16 109.470 3.000 BCL C15 C16 H161 109.470 3.000 BCL C15 C16 H162 109.470 3.000 BCL C15 C16 C17 111.000 3.000 BCL H161 C16 H162 107.900 3.000 BCL H161 C16 C17 109.470 3.000 BCL H162 C16 C17 109.470 3.000 BCL C16 C17 H171 109.470 3.000 BCL C16 C17 H172 109.470 3.000 BCL C16 C17 C18 111.000 3.000 BCL H171 C17 H172 107.900 3.000 BCL H171 C17 C18 109.470 3.000 BCL H172 C17 C18 109.470 3.000 BCL C17 C18 H18 108.340 3.000 BCL C17 C18 C20 111.000 3.000 BCL C17 C18 C19 111.000 3.000 BCL H18 C18 C20 108.340 3.000 BCL H18 C18 C19 108.340 3.000 BCL C20 C18 C19 111.000 3.000 BCL C18 C20 H203 109.470 3.000 BCL C18 C20 H202 109.470 3.000 BCL C18 C20 H201 109.470 3.000 BCL H203 C20 H202 109.470 3.000 BCL H203 C20 H201 109.470 3.000 BCL H202 C20 H201 109.470 3.000 BCL C18 C19 H193 109.470 3.000 BCL C18 C19 H192 109.470 3.000 BCL C18 C19 H191 109.470 3.000 BCL H193 C19 H192 109.470 3.000 BCL H193 C19 H191 109.470 3.000 BCL H192 C19 H191 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 BCL var_1 O1D CGD O2D CED 9.736 20.000 1 BCL var_2 CGD O2D CED HED1 0.000 20.000 1 BCL var_3 O1D CGD CBD CHA -134.951 20.000 3 BCL var_4 O1D CGD CBD CAD 112.858 20.000 3 BCL var_5 CGD CBD CHA C4D -115.490 20.000 1 BCL var_6 CGD CBD CHA C1A 61.783 20.000 1 BCL CONST_1 CBD CHA C4D ND 180.000 0.000 0 BCL CONST_2 CHA C4D C3D C2D 179.921 0.000 0 BCL var_7 C4D C3D CAD OBD 174.033 20.000 1 BCL var_8 C4D C3D CAD CBD -0.771 20.000 1 BCL var_9 C4D C3D C2D CMD -177.410 20.000 1 BCL CONST_3 C4D C3D C2D C1D 0.282 0.000 0 BCL var_10 C3D C2D CMD HMD1 0.000 20.000 1 BCL CONST_4 CHA C4D ND C1D 179.714 0.000 0 BCL CONST_5 CHA C4D ND MG -4.113 0.000 0 BCL var_11 C4D ND C1D CHD -179.623 20.000 1 BCL CONST_6 C4D ND C1D C2D 0.733 0.000 0 BCL var_12 ND C1D CHD C4C -1.199 20.000 1 BCL var_13 C1D CHD C4C C3C 176.401 20.000 1 BCL var_14 C1D CHD C4C NC -1.741 20.000 1 BCL var_15 CHD C4C C3C C2C -179.668 20.000 3 BCL var_16 C4C C3C CAC CBC -59.635 20.000 3 BCL var_17 C3C CAC CBC HBC1 0.000 20.000 1 BCL var_18 C4C C3C C2C C1C 1.378 20.000 3 BCL var_19 C3C C2C CMC HMC1 0.000 20.000 1 BCL var_20 C3C C2C C1C CHC 175.445 20.000 3 BCL var_21 C2C C1C NC MG 177.926 20.000 1 BCL var_22 C2C C1C NC C4C 0.363 20.000 1 BCL var_23 C1C NC MG NA -136.105 20.000 1 BCL var_24 C1C NC MG NB 0.028 20.000 1 BCL var_25 C1C NC MG ND -176.405 20.000 1 BCL var_26 C2C C1C CHC C4B -176.992 20.000 1 BCL var_27 C1C CHC C4B NB -1.539 20.000 1 BCL CONST_7 CHC C4B C3B CAB 0.000 0.000 0 BCL CONST_8 CHC C4B C3B C2B 180.000 0.000 0 BCL var_28 C4B C3B CAB OBB -37.800 20.000 1 BCL var_29 C3B CAB CBB HBB1 0.000 20.000 1 BCL var_30 CHC C4B NB C1B -178.965 20.000 1 BCL var_31 CHC C4B NB MG 3.312 20.000 1 BCL CONST_9 C4B NB C1B CHB -179.181 0.000 0 BCL CONST_10 NB C1B C2B CMB 180.000 0.000 0 BCL CONST_11 NB C1B C2B C3B 0.000 0.000 0 BCL var_32 C1B C2B CMB HMB1 0.000 20.000 1 BCL CONST_12 NB C1B CHB C4A 0.000 0.000 0 BCL CONST_13 C1B CHB C4A NA 0.000 0.000 0 BCL var_33 CHB C4A C3A CMA 67.289 20.000 1 BCL var_34 CHB C4A C3A C2A -174.747 20.000 1 BCL var_35 C4A C3A CMA HMA1 0.000 20.000 1 BCL CONST_14 CHB C4A NA C1A 175.352 0.000 0 BCL CONST_15 CHB C4A NA MG -5.174 0.000 0 BCL var_36 C4A NA C1A C2A -0.145 20.000 1 BCL CONST_16 C4A NA C1A CHA 178.182 0.000 0 BCL var_37 NA C1A C2A CAA -116.432 20.000 1 BCL var_38 NA C1A C2A C3A 1.392 20.000 1 BCL var_39 C1A C2A CAA CBA 43.855 20.000 3 BCL var_40 C2A CAA CBA CGA 90.334 20.000 3 BCL var_41 CAA CBA CGA O2A 138.432 20.000 3 BCL var_42 CBA CGA O2A C1 -121.619 20.000 1 BCL var_43 CGA O2A C1 C2 -108.886 20.000 1 BCL var_44 O2A C1 C2 C3 176.809 20.000 1 BCL var_45 C1 C2 C3 C5 -164.305 20.000 1 BCL var_46 C2 C3 C4 H41 0.000 20.000 1 BCL var_47 C2 C3 C5 C6 155.754 20.000 3 BCL var_48 C3 C5 C6 C7 128.755 20.000 3 BCL var_49 C5 C6 C7 C8 -169.230 20.000 3 BCL var_50 C6 C7 C8 C10 -170.185 20.000 3 BCL var_51 C7 C8 C9 H91 0.000 20.000 1 BCL var_52 C7 C8 C10 C11 159.141 20.000 3 BCL var_53 C8 C10 C11 C12 -86.391 20.000 3 BCL var_54 C10 C11 C12 C13 74.172 20.000 3 BCL var_55 C11 C12 C13 C15 -175.659 20.000 3 BCL var_56 C12 C13 C14 H141 0.000 20.000 1 BCL var_57 C12 C13 C15 C16 -33.562 20.000 3 BCL var_58 C13 C15 C16 C17 -150.131 20.000 3 BCL var_59 C15 C16 C17 C18 103.899 20.000 3 BCL var_60 C16 C17 C18 C19 -67.809 20.000 3 BCL var_61 C17 C18 C20 H201 0.000 20.000 1 BCL var_62 C17 C18 C19 H191 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 BCL chir_01 C2A C1A C3A CAA positiv BCL chir_02 C3A C2A C4A CMA negativ BCL chir_03 C2C C1C C3C CMC negativ BCL chir_04 C3C C2C C4C CAC positiv BCL chir_05 CBD CHA CAD CGD positiv BCL chir_06 C8 C7 C9 C10 negativ BCL chir_07 C13 C12 C14 C15 negativ BCL chir_08 C18 C17 C19 C20 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 BCL plan-1 NA 0.020 BCL plan-1 C1A 0.020 BCL plan-1 C2A 0.020 BCL plan-1 C3A 0.020 BCL plan-1 C4A 0.020 BCL plan-2 NB 0.020 BCL plan-2 C1B 0.020 BCL plan-2 C2B 0.020 BCL plan-2 C3B 0.020 BCL plan-2 C4B 0.020 BCL plan-2 CMB 0.020 BCL plan-2 CAB 0.020 BCL plan-3 NA 0.020 BCL plan-3 C1A 0.020 BCL plan-3 C2A 0.020 BCL plan-3 C3A 0.020 BCL plan-3 C4A 0.020 BCL plan-4 ND 0.020 BCL plan-4 C1D 0.020 BCL plan-4 C2D 0.020 BCL plan-4 C3D 0.020 BCL plan-4 C4D 0.020 BCL plan-4 CMD 0.020 BCL plan-4 CBD 0.020 BCL plan-4 CHA 0.020 BCL plan-4 CAD 0.020 BCL plan-4 OBD 0.020 BCL plan-5 CGA 0.020 BCL plan-5 CBA 0.020 BCL plan-5 O1A 0.020 BCL plan-5 O2A 0.020 BCL plan-6 CAB 0.020 BCL plan-6 C3B 0.020 BCL plan-6 OBB 0.020 BCL plan-6 CBB 0.020 BCL plan-7 CGD 0.020 BCL plan-7 CBD 0.020 BCL plan-7 O1D 0.020 BCL plan-7 O2D 0.020 BCL plan-8 C3 0.020 BCL plan-8 C2 0.020 BCL plan-8 C4 0.020 BCL plan-8 C5 0.020 # data_comp_BPH # 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 BPH O1D O O 0.000 BPH CGD C C 0.000 BPH O2D O O2 0.000 BPH CED C CH3 0.000 BPH HED3 H HCH3 0.000 BPH HED2 H HCH3 0.000 BPH HED1 H HCH3 0.000 BPH CBD C CH1 0.000 BPH HBD H HCH1 0.000 BPH CAD C C 0.000 BPH OBD O O 0.000 BPH C3D C C 0.000 BPH C4D C C 0.000 BPH CHA C C 0.000 BPH C2D C CR5 0.000 BPH CMD C CH3 0.000 BPH HMD3 H HCH3 0.000 BPH HMD2 H HCH3 0.000 BPH HMD1 H HCH3 0.000 BPH C1D C CR5 0.000 BPH ND N NR15 0.000 BPH HND H HNR5 0.000 BPH CHD C C1 0.000 BPH HHD H HC1 0.000 BPH C4C C C 0.000 BPH C3C C CH1 0.000 BPH H3C H HCH1 0.000 BPH CAC C CH2 0.000 BPH HAC1 H HCH2 0.000 BPH HAC2 H HCH2 0.000 BPH CBC C CH3 0.000 BPH HBC3 H HCH3 0.000 BPH HBC2 H HCH3 0.000 BPH HBC1 H HCH3 0.000 BPH C2C C CH1 0.000 BPH H2C H HCH1 0.000 BPH CMC C CH3 0.000 BPH HMC3 H HCH3 0.000 BPH HMC2 H HCH3 0.000 BPH HMC1 H HCH3 0.000 BPH C1C C C 0.000 BPH NC N N 0.000 BPH CHC C C1 0.000 BPH HHC H HC1 0.000 BPH C4B C CR5 0.000 BPH C3B C CR5 0.000 BPH CAB C C 0.000 BPH CBB C CH3 0.000 BPH HBB3 H HCH3 0.000 BPH HBB2 H HCH3 0.000 BPH HBB1 H HCH3 0.000 BPH OBB O O 0.000 BPH C2B C CR5 0.000 BPH CMB C CH3 0.000 BPH HMB3 H HCH3 0.000 BPH HMB2 H HCH3 0.000 BPH HMB1 H HCH3 0.000 BPH C1B C CR5 0.000 BPH NB N NR15 0.000 BPH HNB H HNR5 0.000 BPH CHB C C1 0.000 BPH HHB H HC1 0.000 BPH C4A C C 0.000 BPH C3A C CH1 0.000 BPH H3A H HCH1 0.000 BPH CMA C CH3 0.000 BPH HMA3 H HCH3 0.000 BPH HMA2 H HCH3 0.000 BPH HMA1 H HCH3 0.000 BPH C2A C CH1 0.000 BPH H2A H HCH1 0.000 BPH C1A C C 0.000 BPH NA N N 0.000 BPH CAA C CH2 0.000 BPH HAA1 H HCH2 0.000 BPH HAA2 H HCH2 0.000 BPH CBA C CH2 0.000 BPH HBA1 H HCH2 0.000 BPH HBA2 H HCH2 0.000 BPH CGA C C 0.000 BPH O1A O O 0.000 BPH O2A O O2 0.000 BPH C1 C CH2 0.000 BPH H11 H HCH2 0.000 BPH H12 H HCH2 0.000 BPH C2 C C1 0.000 BPH H2 H HC1 0.000 BPH C3 C C 0.000 BPH C4 C CH3 0.000 BPH H43 H HCH3 0.000 BPH H42 H HCH3 0.000 BPH H41 H HCH3 0.000 BPH C5 C CH2 0.000 BPH H51 H HCH2 0.000 BPH H52 H HCH2 0.000 BPH C6 C CH2 0.000 BPH H61 H HCH2 0.000 BPH H62 H HCH2 0.000 BPH C7 C CH2 0.000 BPH H71 H HCH2 0.000 BPH H72 H HCH2 0.000 BPH C8 C CH1 0.000 BPH H8 H HCH1 0.000 BPH C9 C CH3 0.000 BPH H93 H HCH3 0.000 BPH H92 H HCH3 0.000 BPH H91 H HCH3 0.000 BPH C10 C CH2 0.000 BPH H101 H HCH2 0.000 BPH H102 H HCH2 0.000 BPH C11 C CH2 0.000 BPH H111 H HCH2 0.000 BPH H112 H HCH2 0.000 BPH C12 C CH2 0.000 BPH H121 H HCH2 0.000 BPH H122 H HCH2 0.000 BPH C13 C CH1 0.000 BPH H13 H HCH1 0.000 BPH C14 C CH3 0.000 BPH H143 H HCH3 0.000 BPH H142 H HCH3 0.000 BPH H141 H HCH3 0.000 BPH C15 C CH2 0.000 BPH H151 H HCH2 0.000 BPH H152 H HCH2 0.000 BPH C16 C CH2 0.000 BPH H161 H HCH2 0.000 BPH H162 H HCH2 0.000 BPH C17 C CH2 0.000 BPH H171 H HCH2 0.000 BPH H172 H HCH2 0.000 BPH C18 C CH1 0.000 BPH H18 H HCH1 0.000 BPH C20 C CH3 0.000 BPH H203 H HCH3 0.000 BPH H202 H HCH3 0.000 BPH H201 H HCH3 0.000 BPH C19 C CH3 0.000 BPH H193 H HCH3 0.000 BPH H192 H HCH3 0.000 BPH H191 H HCH3 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 BPH O1D n/a CGD START BPH CGD O1D CBD . BPH O2D CGD CED . BPH CED O2D HED1 . BPH HED3 CED . . BPH HED2 CED . . BPH HED1 CED . . BPH CBD CGD CAD . BPH HBD CBD . . BPH CAD CBD C3D . BPH OBD CAD . . BPH C3D CAD C2D . BPH C4D C3D CHA . BPH CHA C4D . . BPH C2D C3D C1D . BPH CMD C2D HMD1 . BPH HMD3 CMD . . BPH HMD2 CMD . . BPH HMD1 CMD . . BPH C1D C2D CHD . BPH ND C1D HND . BPH HND ND . . BPH CHD C1D C4C . BPH HHD CHD . . BPH C4C CHD C3C . BPH C3C C4C C2C . BPH H3C C3C . . BPH CAC C3C CBC . BPH HAC1 CAC . . BPH HAC2 CAC . . BPH CBC CAC HBC1 . BPH HBC3 CBC . . BPH HBC2 CBC . . BPH HBC1 CBC . . BPH C2C C3C C1C . BPH H2C C2C . . BPH CMC C2C HMC1 . BPH HMC3 CMC . . BPH HMC2 CMC . . BPH HMC1 CMC . . BPH C1C C2C CHC . BPH NC C1C . . BPH CHC C1C C4B . BPH HHC CHC . . BPH C4B CHC C3B . BPH C3B C4B C2B . BPH CAB C3B OBB . BPH CBB CAB HBB1 . BPH HBB3 CBB . . BPH HBB2 CBB . . BPH HBB1 CBB . . BPH OBB CAB . . BPH C2B C3B C1B . BPH CMB C2B HMB1 . BPH HMB3 CMB . . BPH HMB2 CMB . . BPH HMB1 CMB . . BPH C1B C2B CHB . BPH NB C1B HNB . BPH HNB NB . . BPH CHB C1B C4A . BPH HHB CHB . . BPH C4A CHB C3A . BPH C3A C4A C2A . BPH H3A C3A . . BPH CMA C3A HMA1 . BPH HMA3 CMA . . BPH HMA2 CMA . . BPH HMA1 CMA . . BPH C2A C3A CAA . BPH H2A C2A . . BPH C1A C2A NA . BPH NA C1A . . BPH CAA C2A CBA . BPH HAA1 CAA . . BPH HAA2 CAA . . BPH CBA CAA CGA . BPH HBA1 CBA . . BPH HBA2 CBA . . BPH CGA CBA O2A . BPH O1A CGA . . BPH O2A CGA C1 . BPH C1 O2A C2 . BPH H11 C1 . . BPH H12 C1 . . BPH C2 C1 C3 . BPH H2 C2 . . BPH C3 C2 C5 . BPH C4 C3 H41 . BPH H43 C4 . . BPH H42 C4 . . BPH H41 C4 . . BPH C5 C3 C6 . BPH H51 C5 . . BPH H52 C5 . . BPH C6 C5 C7 . BPH H61 C6 . . BPH H62 C6 . . BPH C7 C6 C8 . BPH H71 C7 . . BPH H72 C7 . . BPH C8 C7 C10 . BPH H8 C8 . . BPH C9 C8 H91 . BPH H93 C9 . . BPH H92 C9 . . BPH H91 C9 . . BPH C10 C8 C11 . BPH H101 C10 . . BPH H102 C10 . . BPH C11 C10 C12 . BPH H111 C11 . . BPH H112 C11 . . BPH C12 C11 C13 . BPH H121 C12 . . BPH H122 C12 . . BPH C13 C12 C15 . BPH H13 C13 . . BPH C14 C13 H141 . BPH H143 C14 . . BPH H142 C14 . . BPH H141 C14 . . BPH C15 C13 C16 . BPH H151 C15 . . BPH H152 C15 . . BPH C16 C15 C17 . BPH H161 C16 . . BPH H162 C16 . . BPH C17 C16 C18 . BPH H171 C17 . . BPH H172 C17 . . BPH C18 C17 C19 . BPH H18 C18 . . BPH C20 C18 H201 . BPH H203 C20 . . BPH H202 C20 . . BPH H201 C20 . . BPH C19 C18 H191 . BPH H193 C19 . . BPH H192 C19 . . BPH H191 C19 . END BPH CHA C1A . ADD BPH CHA CBD . ADD BPH NA C4A . ADD BPH NB C4B . ADD BPH NC C4C . ADD BPH ND C4D . 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 BPH CGD O1D coval 1.410 0.020 BPH O2D CGD coval 1.250 0.020 BPH CED O2D coval 1.410 0.020 BPH HED3 CED coval 1.090 0.020 BPH HED2 CED coval 1.090 0.020 BPH HED1 CED coval 1.090 0.020 BPH CBD CGD coval 1.500 0.020 BPH HBD CBD coval 1.090 0.020 BPH CAD CBD coval 1.500 0.020 BPH OBD CAD coval 1.410 0.020 BPH C3D CAD coval 1.390 0.020 BPH C4D C3D coval 1.390 0.020 BPH CHA C4D coval 1.390 0.020 BPH CHA C1A coval 1.390 0.020 BPH CHA CBD coval 1.500 0.020 BPH C2D C3D coval 1.500 0.020 BPH CMD C2D coval 1.500 0.020 BPH HMD3 CMD coval 1.090 0.020 BPH HMD2 CMD coval 1.090 0.020 BPH HMD1 CMD coval 1.090 0.020 BPH C1D C2D coval 1.390 0.020 BPH ND C1D coval 1.350 0.020 BPH ND C4D coval 1.345 0.020 BPH HND ND coval 1.040 0.020 BPH CHD C1D coval 1.500 0.020 BPH HHD CHD coval 1.090 0.020 BPH C4C CHD coval 1.470 0.020 BPH C3C C4C coval 1.500 0.020 BPH H3C C3C coval 1.090 0.020 BPH CAC C3C coval 1.524 0.020 BPH HAC1 CAC coval 1.090 0.020 BPH HAC2 CAC coval 1.090 0.020 BPH CBC CAC coval 1.524 0.020 BPH HBC3 CBC coval 1.090 0.020 BPH HBC2 CBC coval 1.090 0.020 BPH HBC1 CBC coval 1.090 0.020 BPH C2C C3C coval 1.524 0.020 BPH H2C C2C coval 1.090 0.020 BPH CMC C2C coval 1.524 0.020 BPH HMC3 CMC coval 1.090 0.020 BPH HMC2 CMC coval 1.090 0.020 BPH HMC1 CMC coval 1.090 0.020 BPH C1C C2C coval 1.500 0.020 BPH NC C1C coval 1.330 0.020 BPH NC C4C coval 1.330 0.020 BPH CHC C1C coval 1.470 0.020 BPH HHC CHC coval 1.090 0.020 BPH C4B CHC coval 1.500 0.020 BPH C3B C4B coval 1.390 0.020 BPH CAB C3B coval 1.500 0.020 BPH CBB CAB coval 1.500 0.020 BPH HBB3 CBB coval 1.090 0.020 BPH HBB2 CBB coval 1.090 0.020 BPH HBB1 CBB coval 1.090 0.020 BPH OBB CAB coval 1.410 0.020 BPH C2B C3B coval 1.390 0.020 BPH CMB C2B coval 1.500 0.020 BPH HMB3 CMB coval 1.090 0.020 BPH HMB2 CMB coval 1.090 0.020 BPH HMB1 CMB coval 1.090 0.020 BPH C1B C2B coval 1.390 0.020 BPH NB C1B coval 1.350 0.020 BPH NB C4B coval 1.350 0.020 BPH HNB NB coval 1.040 0.020 BPH CHB C1B coval 1.500 0.020 BPH HHB CHB coval 1.090 0.020 BPH C4A CHB coval 1.470 0.020 BPH C3A C4A coval 1.500 0.020 BPH H3A C3A coval 1.090 0.020 BPH CMA C3A coval 1.524 0.020 BPH HMA3 CMA coval 1.090 0.020 BPH HMA2 CMA coval 1.090 0.020 BPH HMA1 CMA coval 1.090 0.020 BPH C2A C3A coval 1.524 0.020 BPH H2A C2A coval 1.090 0.020 BPH C1A C2A coval 1.500 0.020 BPH NA C1A coval 1.330 0.020 BPH NA C4A coval 1.330 0.020 BPH CAA C2A coval 1.524 0.020 BPH HAA1 CAA coval 1.090 0.020 BPH HAA2 CAA coval 1.090 0.020 BPH CBA CAA coval 1.524 0.020 BPH HBA1 CBA coval 1.090 0.020 BPH HBA2 CBA coval 1.090 0.020 BPH CGA CBA coval 1.510 0.020 BPH O1A CGA coval 1.410 0.020 BPH O2A CGA coval 1.250 0.020 BPH C1 O2A coval 1.410 0.020 BPH H11 C1 coval 1.090 0.020 BPH H12 C1 coval 1.090 0.020 BPH C2 C1 coval 1.510 0.020 BPH H2 C2 coval 1.090 0.020 BPH C3 C2 coval 1.470 0.020 BPH C4 C3 coval 1.500 0.020 BPH H43 C4 coval 1.090 0.020 BPH H42 C4 coval 1.090 0.020 BPH H41 C4 coval 1.090 0.020 BPH C5 C3 coval 1.510 0.020 BPH H51 C5 coval 1.090 0.020 BPH H52 C5 coval 1.090 0.020 BPH C6 C5 coval 1.524 0.020 BPH H61 C6 coval 1.090 0.020 BPH H62 C6 coval 1.090 0.020 BPH C7 C6 coval 1.524 0.020 BPH H71 C7 coval 1.090 0.020 BPH H72 C7 coval 1.090 0.020 BPH C8 C7 coval 1.524 0.020 BPH H8 C8 coval 1.090 0.020 BPH C9 C8 coval 1.524 0.020 BPH H93 C9 coval 1.090 0.020 BPH H92 C9 coval 1.090 0.020 BPH H91 C9 coval 1.090 0.020 BPH C10 C8 coval 1.524 0.020 BPH H101 C10 coval 1.090 0.020 BPH H102 C10 coval 1.090 0.020 BPH C11 C10 coval 1.524 0.020 BPH H111 C11 coval 1.090 0.020 BPH H112 C11 coval 1.090 0.020 BPH C12 C11 coval 1.524 0.020 BPH H121 C12 coval 1.090 0.020 BPH H122 C12 coval 1.090 0.020 BPH C13 C12 coval 1.524 0.020 BPH H13 C13 coval 1.090 0.020 BPH C14 C13 coval 1.524 0.020 BPH H143 C14 coval 1.090 0.020 BPH H142 C14 coval 1.090 0.020 BPH H141 C14 coval 1.090 0.020 BPH C15 C13 coval 1.524 0.020 BPH H151 C15 coval 1.090 0.020 BPH H152 C15 coval 1.090 0.020 BPH C16 C15 coval 1.524 0.020 BPH H161 C16 coval 1.090 0.020 BPH H162 C16 coval 1.090 0.020 BPH C17 C16 coval 1.524 0.020 BPH H171 C17 coval 1.090 0.020 BPH H172 C17 coval 1.090 0.020 BPH C18 C17 coval 1.524 0.020 BPH H18 C18 coval 1.090 0.020 BPH C20 C18 coval 1.524 0.020 BPH H203 C20 coval 1.090 0.020 BPH H202 C20 coval 1.090 0.020 BPH H201 C20 coval 1.090 0.020 BPH C19 C18 coval 1.524 0.020 BPH H193 C19 coval 1.090 0.020 BPH H192 C19 coval 1.090 0.020 BPH H191 C19 coval 1.090 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 BPH O1D CGD O2D 119.000 3.000 BPH O1D CGD CBD 120.500 3.000 BPH O2D CGD CBD 120.000 3.000 BPH CGD O2D CED 120.000 3.000 BPH O2D CED HED3 109.470 3.000 BPH O2D CED HED2 109.470 3.000 BPH O2D CED HED1 109.470 3.000 BPH HED3 CED HED2 109.470 3.000 BPH HED3 CED HED1 109.470 3.000 BPH HED2 CED HED1 109.470 3.000 BPH CGD CBD HBD 108.810 3.000 BPH CGD CBD CAD 111.000 3.000 BPH CGD CBD CHA 111.000 3.000 BPH HBD CBD CAD 108.810 3.000 BPH HBD CBD CHA 108.810 3.000 BPH CAD CBD CHA 111.000 3.000 BPH CBD CAD OBD 120.500 3.000 BPH CBD CAD C3D 120.000 3.000 BPH OBD CAD C3D 120.500 3.000 BPH CAD C3D C4D 120.000 3.000 BPH CAD C3D C2D 120.000 3.000 BPH C4D C3D C2D 120.000 3.000 BPH C3D C4D CHA 120.000 3.000 BPH C3D C4D ND 120.000 3.000 BPH CHA C4D ND 120.000 3.000 BPH C4D CHA C1A 120.000 3.000 BPH C4D CHA CBD 120.000 3.000 BPH C1A CHA CBD 120.000 3.000 BPH C3D C2D CMD 108.000 3.000 BPH C3D C2D C1D 117.000 3.000 BPH CMD C2D C1D 126.000 3.000 BPH C2D CMD HMD3 109.470 3.000 BPH C2D CMD HMD2 109.470 3.000 BPH C2D CMD HMD1 109.470 3.000 BPH HMD3 CMD HMD2 109.470 3.000 BPH HMD3 CMD HMD1 109.470 3.000 BPH HMD2 CMD HMD1 109.470 3.000 BPH C2D C1D ND 108.000 3.000 BPH C2D C1D CHD 117.000 3.000 BPH ND C1D CHD 108.000 3.000 BPH C1D ND HND 126.000 3.000 BPH C1D ND C4D 108.000 3.000 BPH HND ND C4D 108.000 3.000 BPH C1D CHD HHD 120.000 3.000 BPH C1D CHD C4C 120.000 3.000 BPH HHD CHD C4C 120.000 3.000 BPH CHD C4C C3C 120.000 3.000 BPH CHD C4C NC 116.500 3.000 BPH C3C C4C NC 116.500 3.000 BPH C4C C3C H3C 108.810 3.000 BPH C4C C3C CAC 109.470 3.000 BPH C4C C3C C2C 109.470 3.000 BPH H3C C3C CAC 108.340 3.000 BPH H3C C3C C2C 108.340 3.000 BPH CAC C3C C2C 111.000 3.000 BPH C3C CAC HAC1 109.470 3.000 BPH C3C CAC HAC2 109.470 3.000 BPH C3C CAC CBC 111.000 3.000 BPH HAC1 CAC HAC2 107.900 3.000 BPH HAC1 CAC CBC 109.470 3.000 BPH HAC2 CAC CBC 109.470 3.000 BPH CAC CBC HBC3 109.470 3.000 BPH CAC CBC HBC2 109.470 3.000 BPH CAC CBC HBC1 109.470 3.000 BPH HBC3 CBC HBC2 109.470 3.000 BPH HBC3 CBC HBC1 109.470 3.000 BPH HBC2 CBC HBC1 109.470 3.000 BPH C3C C2C H2C 108.340 3.000 BPH C3C C2C CMC 111.000 3.000 BPH C3C C2C C1C 109.470 3.000 BPH H2C C2C CMC 108.340 3.000 BPH H2C C2C C1C 108.810 3.000 BPH CMC C2C C1C 109.470 3.000 BPH C2C CMC HMC3 109.470 3.000 BPH C2C CMC HMC2 109.470 3.000 BPH C2C CMC HMC1 109.470 3.000 BPH HMC3 CMC HMC2 109.470 3.000 BPH HMC3 CMC HMC1 109.470 3.000 BPH HMC2 CMC HMC1 109.470 3.000 BPH C2C C1C NC 116.500 3.000 BPH C2C C1C CHC 120.000 3.000 BPH NC C1C CHC 116.500 3.000 BPH C1C NC C4C 120.000 3.000 BPH C1C CHC HHC 120.000 3.000 BPH C1C CHC C4B 120.000 3.000 BPH HHC CHC C4B 120.000 3.000 BPH CHC C4B C3B 117.000 3.000 BPH CHC C4B NB 108.000 3.000 BPH C3B C4B NB 108.000 3.000 BPH C4B C3B CAB 117.000 3.000 BPH C4B C3B C2B 108.000 3.000 BPH CAB C3B C2B 117.000 3.000 BPH C3B CAB CBB 116.500 3.000 BPH C3B CAB OBB 120.500 3.000 BPH CBB CAB OBB 123.000 3.000 BPH CAB CBB HBB3 109.470 3.000 BPH CAB CBB HBB2 109.470 3.000 BPH CAB CBB HBB1 109.470 3.000 BPH HBB3 CBB HBB2 109.470 3.000 BPH HBB3 CBB HBB1 109.470 3.000 BPH HBB2 CBB HBB1 109.470 3.000 BPH C3B C2B CMB 126.000 3.000 BPH C3B C2B C1B 108.000 3.000 BPH CMB C2B C1B 126.000 3.000 BPH C2B CMB HMB3 109.470 3.000 BPH C2B CMB HMB2 109.470 3.000 BPH C2B CMB HMB1 109.470 3.000 BPH HMB3 CMB HMB2 109.470 3.000 BPH HMB3 CMB HMB1 109.470 3.000 BPH HMB2 CMB HMB1 109.470 3.000 BPH C2B C1B NB 108.000 3.000 BPH C2B C1B CHB 117.000 3.000 BPH NB C1B CHB 108.000 3.000 BPH C1B NB HNB 126.000 3.000 BPH C1B NB C4B 108.000 3.000 BPH HNB NB C4B 126.000 3.000 BPH C1B CHB HHB 120.000 3.000 BPH C1B CHB C4A 120.000 3.000 BPH HHB CHB C4A 120.000 3.000 BPH CHB C4A C3A 120.000 3.000 BPH CHB C4A NA 116.500 3.000 BPH C3A C4A NA 116.500 3.000 BPH C4A C3A H3A 108.810 3.000 BPH C4A C3A CMA 109.470 3.000 BPH C4A C3A C2A 109.470 3.000 BPH H3A C3A CMA 108.340 3.000 BPH H3A C3A C2A 108.340 3.000 BPH CMA C3A C2A 111.000 3.000 BPH C3A CMA HMA3 109.470 3.000 BPH C3A CMA HMA2 109.470 3.000 BPH C3A CMA HMA1 109.470 3.000 BPH HMA3 CMA HMA2 109.470 3.000 BPH HMA3 CMA HMA1 109.470 3.000 BPH HMA2 CMA HMA1 109.470 3.000 BPH C3A C2A H2A 108.340 3.000 BPH C3A C2A C1A 109.470 3.000 BPH C3A C2A CAA 111.000 3.000 BPH H2A C2A C1A 108.810 3.000 BPH H2A C2A CAA 108.340 3.000 BPH C1A C2A CAA 109.470 3.000 BPH C2A C1A NA 116.500 3.000 BPH C2A C1A CHA 120.000 3.000 BPH NA C1A CHA 116.500 3.000 BPH C1A NA C4A 120.000 3.000 BPH C2A CAA HAA1 109.470 3.000 BPH C2A CAA HAA2 109.470 3.000 BPH C2A CAA CBA 111.000 3.000 BPH HAA1 CAA HAA2 107.900 3.000 BPH HAA1 CAA CBA 109.470 3.000 BPH HAA2 CAA CBA 109.470 3.000 BPH CAA CBA HBA1 109.470 3.000 BPH CAA CBA HBA2 109.470 3.000 BPH CAA CBA CGA 109.470 3.000 BPH HBA1 CBA HBA2 107.900 3.000 BPH HBA1 CBA CGA 109.470 3.000 BPH HBA2 CBA CGA 109.470 3.000 BPH CBA CGA O1A 120.500 3.000 BPH CBA CGA O2A 120.000 3.000 BPH O1A CGA O2A 119.000 3.000 BPH CGA O2A C1 120.000 3.000 BPH O2A C1 H11 109.470 3.000 BPH O2A C1 H12 109.470 3.000 BPH O2A C1 C2 109.500 3.000 BPH H11 C1 H12 107.900 3.000 BPH H11 C1 C2 109.470 3.000 BPH H12 C1 C2 109.470 3.000 BPH C1 C2 H2 120.000 3.000 BPH C1 C2 C3 120.500 3.000 BPH H2 C2 C3 120.000 3.000 BPH C2 C3 C4 120.000 3.000 BPH C2 C3 C5 120.000 3.000 BPH C4 C3 C5 120.000 3.000 BPH C3 C4 H43 109.470 3.000 BPH C3 C4 H42 109.470 3.000 BPH C3 C4 H41 109.470 3.000 BPH H43 C4 H42 109.470 3.000 BPH H43 C4 H41 109.470 3.000 BPH H42 C4 H41 109.470 3.000 BPH C3 C5 H51 109.470 3.000 BPH C3 C5 H52 109.470 3.000 BPH C3 C5 C6 109.470 3.000 BPH H51 C5 H52 107.900 3.000 BPH H51 C5 C6 109.470 3.000 BPH H52 C5 C6 109.470 3.000 BPH C5 C6 H61 109.470 3.000 BPH C5 C6 H62 109.470 3.000 BPH C5 C6 C7 111.000 3.000 BPH H61 C6 H62 107.900 3.000 BPH H61 C6 C7 109.470 3.000 BPH H62 C6 C7 109.470 3.000 BPH C6 C7 H71 109.470 3.000 BPH C6 C7 H72 109.470 3.000 BPH C6 C7 C8 111.000 3.000 BPH H71 C7 H72 107.900 3.000 BPH H71 C7 C8 109.470 3.000 BPH H72 C7 C8 109.470 3.000 BPH C7 C8 H8 108.340 3.000 BPH C7 C8 C9 111.000 3.000 BPH C7 C8 C10 109.470 3.000 BPH H8 C8 C9 108.340 3.000 BPH H8 C8 C10 108.340 3.000 BPH C9 C8 C10 111.000 3.000 BPH C8 C9 H93 109.470 3.000 BPH C8 C9 H92 109.470 3.000 BPH C8 C9 H91 109.470 3.000 BPH H93 C9 H92 109.470 3.000 BPH H93 C9 H91 109.470 3.000 BPH H92 C9 H91 109.470 3.000 BPH C8 C10 H101 109.470 3.000 BPH C8 C10 H102 109.470 3.000 BPH C8 C10 C11 111.000 3.000 BPH H101 C10 H102 107.900 3.000 BPH H101 C10 C11 109.470 3.000 BPH H102 C10 C11 109.470 3.000 BPH C10 C11 H111 109.470 3.000 BPH C10 C11 H112 109.470 3.000 BPH C10 C11 C12 111.000 3.000 BPH H111 C11 H112 107.900 3.000 BPH H111 C11 C12 109.470 3.000 BPH H112 C11 C12 109.470 3.000 BPH C11 C12 H121 109.470 3.000 BPH C11 C12 H122 109.470 3.000 BPH C11 C12 C13 111.000 3.000 BPH H121 C12 H122 107.900 3.000 BPH H121 C12 C13 109.470 3.000 BPH H122 C12 C13 109.470 3.000 BPH C12 C13 H13 108.340 3.000 BPH C12 C13 C14 111.000 3.000 BPH C12 C13 C15 109.470 3.000 BPH H13 C13 C14 108.340 3.000 BPH H13 C13 C15 108.340 3.000 BPH C14 C13 C15 111.000 3.000 BPH C13 C14 H143 109.470 3.000 BPH C13 C14 H142 109.470 3.000 BPH C13 C14 H141 109.470 3.000 BPH H143 C14 H142 109.470 3.000 BPH H143 C14 H141 109.470 3.000 BPH H142 C14 H141 109.470 3.000 BPH C13 C15 H151 109.470 3.000 BPH C13 C15 H152 109.470 3.000 BPH C13 C15 C16 111.000 3.000 BPH H151 C15 H152 107.900 3.000 BPH H151 C15 C16 109.470 3.000 BPH H152 C15 C16 109.470 3.000 BPH C15 C16 H161 109.470 3.000 BPH C15 C16 H162 109.470 3.000 BPH C15 C16 C17 111.000 3.000 BPH H161 C16 H162 107.900 3.000 BPH H161 C16 C17 109.470 3.000 BPH H162 C16 C17 109.470 3.000 BPH C16 C17 H171 109.470 3.000 BPH C16 C17 H172 109.470 3.000 BPH C16 C17 C18 111.000 3.000 BPH H171 C17 H172 107.900 3.000 BPH H171 C17 C18 109.470 3.000 BPH H172 C17 C18 109.470 3.000 BPH C17 C18 H18 108.340 3.000 BPH C17 C18 C20 111.000 3.000 BPH C17 C18 C19 111.000 3.000 BPH H18 C18 C20 108.340 3.000 BPH H18 C18 C19 108.340 3.000 BPH C20 C18 C19 111.000 3.000 BPH C18 C20 H203 109.470 3.000 BPH C18 C20 H202 109.470 3.000 BPH C18 C20 H201 109.470 3.000 BPH H203 C20 H202 109.470 3.000 BPH H203 C20 H201 109.470 3.000 BPH H202 C20 H201 109.470 3.000 BPH C18 C19 H193 109.470 3.000 BPH C18 C19 H192 109.470 3.000 BPH C18 C19 H191 109.470 3.000 BPH H193 C19 H192 109.470 3.000 BPH H193 C19 H191 109.470 3.000 BPH H192 C19 H191 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 BPH var_1 O1D CGD O2D CED 24.680 20.000 1 BPH var_2 CGD O2D CED HED1 0.000 20.000 1 BPH var_3 O1D CGD CBD CAD 132.868 20.000 3 BPH var_4 O1D CGD CBD CHA -114.069 20.000 3 BPH var_5 CGD CBD CAD C3D 118.705 20.000 3 BPH var_6 CBD CAD C3D C2D -179.134 20.000 1 BPH var_7 CAD C3D C4D CHA 1.136 20.000 1 BPH var_8 CAD C3D C4D ND -177.577 20.000 1 BPH var_9 C3D C4D CHA C1A -175.605 20.000 1 BPH var_10 C3D C4D CHA CBD 0.953 20.000 1 BPH var_11 CAD C3D C2D C1D 176.577 20.000 1 BPH var_12 C3D C2D CMD HMD1 0.000 20.000 1 BPH CONST_1 C3D C2D C1D CHD 180.000 0.000 0 BPH CONST_2 C2D C1D ND C4D 0.000 0.000 0 BPH var_13 C2D C1D CHD C4C -174.834 20.000 1 BPH var_14 C1D CHD C4C C3C 170.178 20.000 1 BPH var_15 C1D CHD C4C NC 2.260 20.000 1 BPH var_16 CHD C4C C3C C2C 170.895 20.000 3 BPH var_17 C4C C3C CAC CBC 98.446 20.000 3 BPH var_18 C3C CAC CBC HBC1 0.000 20.000 1 BPH var_19 C4C C3C C2C C1C 22.396 20.000 3 BPH var_20 C3C C2C CMC HMC1 0.000 20.000 1 BPH var_21 C3C C2C C1C CHC 176.430 20.000 3 BPH CONST_3 C2C C1C NC C4C 0.000 0.000 0 BPH var_22 C2C C1C CHC C4B 160.573 20.000 1 BPH var_23 C1C CHC C4B C3B -170.515 20.000 1 BPH var_24 C1C CHC C4B NB 1.938 20.000 1 BPH CONST_4 CHC C4B C3B C2B 180.000 0.000 0 BPH var_25 C4B C3B CAB OBB -118.858 20.000 1 BPH var_26 C3B CAB CBB HBB1 0.000 20.000 1 BPH CONST_5 C4B C3B C2B C1B 0.000 0.000 0 BPH var_27 C3B C2B CMB HMB1 0.000 20.000 1 BPH CONST_6 C3B C2B C1B CHB 180.000 0.000 0 BPH CONST_7 C2B C1B NB C4B 0.000 0.000 0 BPH var_28 C2B C1B CHB C4A 178.965 20.000 1 BPH var_29 C1B CHB C4A C3A -175.411 20.000 1 BPH var_30 C1B CHB C4A NA 0.489 20.000 1 BPH var_31 CHB C4A C3A C2A -168.075 20.000 3 BPH var_32 C4A C3A CMA HMA1 0.000 20.000 1 BPH var_33 C4A C3A C2A CAA 107.632 20.000 3 BPH var_34 C3A C2A C1A NA 14.753 20.000 3 BPH var_35 C3A C2A C1A CHA -159.188 20.000 3 BPH CONST_8 C2A C1A NA C4A 0.000 0.000 0 BPH var_36 C3A C2A CAA CBA 54.975 20.000 3 BPH var_37 C2A CAA CBA CGA -162.594 20.000 3 BPH var_38 CAA CBA CGA O2A 162.063 20.000 3 BPH var_39 CBA CGA O2A C1 123.047 20.000 1 BPH var_40 CGA O2A C1 C2 -142.380 20.000 1 BPH var_41 O2A C1 C2 C3 -56.792 20.000 1 BPH var_42 C1 C2 C3 C5 173.287 20.000 1 BPH var_43 C2 C3 C4 H41 0.000 20.000 1 BPH var_44 C2 C3 C5 C6 -174.536 20.000 3 BPH var_45 C3 C5 C6 C7 83.210 20.000 3 BPH var_46 C5 C6 C7 C8 173.804 20.000 3 BPH var_47 C6 C7 C8 C10 -55.607 20.000 3 BPH var_48 C7 C8 C9 H91 0.000 20.000 1 BPH var_49 C7 C8 C10 C11 -100.328 20.000 3 BPH var_50 C8 C10 C11 C12 62.731 20.000 3 BPH var_51 C10 C11 C12 C13 77.222 20.000 3 BPH var_52 C11 C12 C13 C15 83.832 20.000 3 BPH var_53 C12 C13 C14 H141 0.000 20.000 1 BPH var_54 C12 C13 C15 C16 -171.396 20.000 3 BPH var_55 C13 C15 C16 C17 165.655 20.000 3 BPH var_56 C15 C16 C17 C18 -174.259 20.000 3 BPH var_57 C16 C17 C18 C19 -60.521 20.000 3 BPH var_58 C17 C18 C20 H201 0.000 20.000 1 BPH var_59 C17 C18 C19 H191 0.000 20.000 1 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 BPH plan-1 CHA 0.020 BPH plan-1 C1A 0.020 BPH plan-1 C4D 0.020 BPH plan-1 CBD 0.020 BPH plan-2 C1A 0.020 BPH plan-2 CHA 0.020 BPH plan-2 NA 0.020 BPH plan-2 C2A 0.020 BPH plan-3 C4A 0.020 BPH plan-3 CHB 0.020 BPH plan-3 NA 0.020 BPH plan-3 C3A 0.020 BPH plan-4 CGA 0.020 BPH plan-4 CBA 0.020 BPH plan-4 O1A 0.020 BPH plan-4 O2A 0.020 BPH plan-5 C1B 0.020 BPH plan-5 CHB 0.020 BPH plan-5 NB 0.020 BPH plan-5 C2B 0.020 BPH plan-5 C3B 0.020 BPH plan-5 C4B 0.020 BPH plan-6 CAB 0.020 BPH plan-6 C3B 0.020 BPH plan-6 OBB 0.020 BPH plan-6 CBB 0.020 BPH plan-7 C4C 0.020 BPH plan-7 CHD 0.020 BPH plan-7 NC 0.020 BPH plan-7 C3C 0.020 BPH plan-8 C1D 0.020 BPH plan-8 CHD 0.020 BPH plan-8 ND 0.020 BPH plan-8 C2D 0.020 BPH plan-8 C3D 0.020 BPH plan-8 C4D 0.020 BPH plan-9 CGD 0.020 BPH plan-9 CBD 0.020 BPH plan-9 O1D 0.020 BPH plan-9 O2D 0.020 BPH plan-10 C3 0.020 BPH plan-10 C2 0.020 BPH plan-10 C4 0.020 BPH plan-10 C5 0.020 BPH plan-11 C1C 0.020 BPH plan-11 CHC 0.020 BPH plan-11 NC 0.020 BPH plan-11 C2C 0.020 # data_comp_U10 # 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 U10 O5 O O 0.000 U10 C5 C CR6 0.000 U10 C4 C CR6 0.000 U10 O4 O O2 0.000 U10 C4M C CH3 0.000 U10 H4M3 H HCH3 0.000 U10 H4M2 H HCH3 0.000 U10 H4M1 H HCH3 0.000 U10 C3 C CR6 0.000 U10 O3 O O2 0.000 U10 C3M C CH3 0.000 U10 H3M3 H HCH3 0.000 U10 H3M2 H HCH3 0.000 U10 H3M1 H HCH3 0.000 U10 C2 C CR6 0.000 U10 O2 O O 0.000 U10 C1 C CR6 0.000 U10 C1M C CH3 0.000 U10 H1M3 H HCH3 0.000 U10 H1M2 H HCH3 0.000 U10 H1M1 H HCH3 0.000 U10 C6 C CR6 0.000 U10 C7 C CH2 0.000 U10 H71 H HCH2 0.000 U10 H72 H HCH2 0.000 U10 C8 C C1 0.000 U10 H8 H HC1 0.000 U10 C9 C C 0.000 U10 C10 C CH3 0.000 U10 H103 H HCH3 0.000 U10 H102 H HCH3 0.000 U10 H101 H HCH3 0.000 U10 C11 C CH2 0.000 U10 H111 H HCH2 0.000 U10 H112 H HCH2 0.000 U10 C12 C CH2 0.000 U10 H121 H HCH2 0.000 U10 H122 H HCH2 0.000 U10 C13 C C1 0.000 U10 H13 H HC1 0.000 U10 C14 C C 0.000 U10 C15 C CH3 0.000 U10 H153 H HCH3 0.000 U10 H152 H HCH3 0.000 U10 H151 H HCH3 0.000 U10 C16 C CH2 0.000 U10 H161 H HCH2 0.000 U10 H162 H HCH2 0.000 U10 C17 C CH2 0.000 U10 H171 H HCH2 0.000 U10 H172 H HCH2 0.000 U10 C18 C C1 0.000 U10 H18 H HC1 0.000 U10 C19 C C 0.000 U10 C20 C CH3 0.000 U10 H203 H HCH3 0.000 U10 H202 H HCH3 0.000 U10 H201 H HCH3 0.000 U10 C21 C CH2 0.000 U10 H211 H HCH2 0.000 U10 H212 H HCH2 0.000 U10 C22 C CH2 0.000 U10 H221 H HCH2 0.000 U10 H222 H HCH2 0.000 U10 C23 C C1 0.000 U10 H23 H HC1 0.000 U10 C24 C C 0.000 U10 C25 C CH3 0.000 U10 H253 H HCH3 0.000 U10 H252 H HCH3 0.000 U10 H251 H HCH3 0.000 U10 C26 C CH2 0.000 U10 H261 H HCH2 0.000 U10 H262 H HCH2 0.000 U10 C27 C CH2 0.000 U10 H271 H HCH2 0.000 U10 H272 H HCH2 0.000 U10 C28 C C1 0.000 U10 H28 H HC1 0.000 U10 C29 C C 0.000 U10 C30 C CH3 0.000 U10 H303 H HCH3 0.000 U10 H302 H HCH3 0.000 U10 H301 H HCH3 0.000 U10 C31 C CH2 0.000 U10 H311 H HCH2 0.000 U10 H312 H HCH2 0.000 U10 C32 C CH2 0.000 U10 H321 H HCH2 0.000 U10 H322 H HCH2 0.000 U10 C33 C C1 0.000 U10 H33 H HC1 0.000 U10 C34 C C 0.000 U10 C35 C CH3 0.000 U10 H353 H HCH3 0.000 U10 H352 H HCH3 0.000 U10 H351 H HCH3 0.000 U10 C36 C CH2 0.000 U10 H361 H HCH2 0.000 U10 H362 H HCH2 0.000 U10 C37 C CH2 0.000 U10 H371 H HCH2 0.000 U10 H372 H HCH2 0.000 U10 C38 C C1 0.000 U10 H38 H HC1 0.000 U10 C39 C C 0.000 U10 C40 C CH3 0.000 U10 H403 H HCH3 0.000 U10 H402 H HCH3 0.000 U10 H401 H HCH3 0.000 U10 C41 C CH2 0.000 U10 H411 H HCH2 0.000 U10 H412 H HCH2 0.000 U10 C42 C CH2 0.000 U10 H421 H HCH2 0.000 U10 H422 H HCH2 0.000 U10 C43 C C1 0.000 U10 H43 H HC1 0.000 U10 C44 C C 0.000 U10 C45 C CH3 0.000 U10 H453 H HCH3 0.000 U10 H452 H HCH3 0.000 U10 H451 H HCH3 0.000 U10 C46 C CH2 0.000 U10 H461 H HCH2 0.000 U10 H462 H HCH2 0.000 U10 C47 C CH2 0.000 U10 H471 H HCH2 0.000 U10 H472 H HCH2 0.000 U10 C48 C C1 0.000 U10 H48 H HC1 0.000 U10 C49 C C 0.000 U10 C50 C CH3 0.000 U10 H503 H HCH3 0.000 U10 H502 H HCH3 0.000 U10 H501 H HCH3 0.000 U10 C51 C CH2 0.000 U10 H511 H HCH2 0.000 U10 H512 H HCH2 0.000 U10 C52 C CH2 0.000 U10 H521 H HCH2 0.000 U10 H522 H HCH2 0.000 U10 C53 C C1 0.000 U10 H53 H HC1 0.000 U10 C54 C C 0.000 U10 C56 C CH3 0.000 U10 H563 H HCH3 0.000 U10 H562 H HCH3 0.000 U10 H561 H HCH3 0.000 U10 C55 C CH3 0.000 U10 H553 H HCH3 0.000 U10 H552 H HCH3 0.000 U10 H551 H HCH3 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 U10 O5 n/a C5 START U10 C5 O5 C6 . U10 C4 C5 C3 . U10 O4 C4 C4M . U10 C4M O4 H4M1 . U10 H4M3 C4M . . U10 H4M2 C4M . . U10 H4M1 C4M . . U10 C3 C4 C2 . U10 O3 C3 C3M . U10 C3M O3 H3M1 . U10 H3M3 C3M . . U10 H3M2 C3M . . U10 H3M1 C3M . . U10 C2 C3 C1 . U10 O2 C2 . . U10 C1 C2 C1M . U10 C1M C1 H1M1 . U10 H1M3 C1M . . U10 H1M2 C1M . . U10 H1M1 C1M . . U10 C6 C5 C7 . U10 C7 C6 C8 . U10 H71 C7 . . U10 H72 C7 . . U10 C8 C7 C9 . U10 H8 C8 . . U10 C9 C8 C11 . U10 C10 C9 H101 . U10 H103 C10 . . U10 H102 C10 . . U10 H101 C10 . . U10 C11 C9 C12 . U10 H111 C11 . . U10 H112 C11 . . U10 C12 C11 C13 . U10 H121 C12 . . U10 H122 C12 . . U10 C13 C12 C14 . U10 H13 C13 . . U10 C14 C13 C16 . U10 C15 C14 H151 . U10 H153 C15 . . U10 H152 C15 . . U10 H151 C15 . . U10 C16 C14 C17 . U10 H161 C16 . . U10 H162 C16 . . U10 C17 C16 C18 . U10 H171 C17 . . U10 H172 C17 . . U10 C18 C17 C19 . U10 H18 C18 . . U10 C19 C18 C21 . U10 C20 C19 H201 . U10 H203 C20 . . U10 H202 C20 . . U10 H201 C20 . . U10 C21 C19 C22 . U10 H211 C21 . . U10 H212 C21 . . U10 C22 C21 C23 . U10 H221 C22 . . U10 H222 C22 . . U10 C23 C22 C24 . U10 H23 C23 . . U10 C24 C23 C26 . U10 C25 C24 H251 . U10 H253 C25 . . U10 H252 C25 . . U10 H251 C25 . . U10 C26 C24 C27 . U10 H261 C26 . . U10 H262 C26 . . U10 C27 C26 C28 . U10 H271 C27 . . U10 H272 C27 . . U10 C28 C27 C29 . U10 H28 C28 . . U10 C29 C28 C31 . U10 C30 C29 H301 . U10 H303 C30 . . U10 H302 C30 . . U10 H301 C30 . . U10 C31 C29 C32 . U10 H311 C31 . . U10 H312 C31 . . U10 C32 C31 C33 . U10 H321 C32 . . U10 H322 C32 . . U10 C33 C32 C34 . U10 H33 C33 . . U10 C34 C33 C36 . U10 C35 C34 H351 . U10 H353 C35 . . U10 H352 C35 . . U10 H351 C35 . . U10 C36 C34 C37 . U10 H361 C36 . . U10 H362 C36 . . U10 C37 C36 C38 . U10 H371 C37 . . U10 H372 C37 . . U10 C38 C37 C39 . U10 H38 C38 . . U10 C39 C38 C41 . U10 C40 C39 H401 . U10 H403 C40 . . U10 H402 C40 . . U10 H401 C40 . . U10 C41 C39 C42 . U10 H411 C41 . . U10 H412 C41 . . U10 C42 C41 C43 . U10 H421 C42 . . U10 H422 C42 . . U10 C43 C42 C44 . U10 H43 C43 . . U10 C44 C43 C46 . U10 C45 C44 H451 . U10 H453 C45 . . U10 H452 C45 . . U10 H451 C45 . . U10 C46 C44 C47 . U10 H461 C46 . . U10 H462 C46 . . U10 C47 C46 C48 . U10 H471 C47 . . U10 H472 C47 . . U10 C48 C47 C49 . U10 H48 C48 . . U10 C49 C48 C51 . U10 C50 C49 H501 . U10 H503 C50 . . U10 H502 C50 . . U10 H501 C50 . . U10 C51 C49 C52 . U10 H511 C51 . . U10 H512 C51 . . U10 C52 C51 C53 . U10 H521 C52 . . U10 H522 C52 . . U10 C53 C52 C54 . U10 H53 C53 . . U10 C54 C53 C55 . U10 C56 C54 H561 . U10 H563 C56 . . U10 H562 C56 . . U10 H561 C56 . . U10 C55 C54 H551 . U10 H553 C55 . . U10 H552 C55 . . U10 H551 C55 . END U10 C1 C6 . 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 U10 C5 O5 coval 1.230 0.020 U10 C4 C5 coval 1.390 0.020 U10 O4 C4 coval 1.230 0.020 U10 C4M O4 coval 1.410 0.020 U10 H4M3 C4M coval 1.090 0.020 U10 H4M2 C4M coval 1.090 0.020 U10 H4M1 C4M coval 1.090 0.020 U10 C3 C4 coval 1.390 0.020 U10 O3 C3 coval 1.230 0.020 U10 C3M O3 coval 1.410 0.020 U10 H3M3 C3M coval 1.090 0.020 U10 H3M2 C3M coval 1.090 0.020 U10 H3M1 C3M coval 1.090 0.020 U10 C2 C3 coval 1.390 0.020 U10 O2 C2 coval 1.230 0.020 U10 C1 C2 coval 1.390 0.020 U10 C1 C6 coval 1.390 0.020 U10 C1M C1 coval 1.500 0.020 U10 H1M3 C1M coval 1.090 0.020 U10 H1M2 C1M coval 1.090 0.020 U10 H1M1 C1M coval 1.090 0.020 U10 C6 C5 coval 1.390 0.020 U10 C7 C6 coval 1.511 0.020 U10 H71 C7 coval 1.090 0.020 U10 H72 C7 coval 1.090 0.020 U10 C8 C7 coval 1.510 0.020 U10 H8 C8 coval 1.090 0.020 U10 C9 C8 coval 1.470 0.020 U10 C10 C9 coval 1.500 0.020 U10 H103 C10 coval 1.090 0.020 U10 H102 C10 coval 1.090 0.020 U10 H101 C10 coval 1.090 0.020 U10 C11 C9 coval 1.510 0.020 U10 H111 C11 coval 1.090 0.020 U10 H112 C11 coval 1.090 0.020 U10 C12 C11 coval 1.524 0.020 U10 H121 C12 coval 1.090 0.020 U10 H122 C12 coval 1.090 0.020 U10 C13 C12 coval 1.510 0.020 U10 H13 C13 coval 1.090 0.020 U10 C14 C13 coval 1.470 0.020 U10 C15 C14 coval 1.500 0.020 U10 H153 C15 coval 1.090 0.020 U10 H152 C15 coval 1.090 0.020 U10 H151 C15 coval 1.090 0.020 U10 C16 C14 coval 1.510 0.020 U10 H161 C16 coval 1.090 0.020 U10 H162 C16 coval 1.090 0.020 U10 C17 C16 coval 1.524 0.020 U10 H171 C17 coval 1.090 0.020 U10 H172 C17 coval 1.090 0.020 U10 C18 C17 coval 1.510 0.020 U10 H18 C18 coval 1.090 0.020 U10 C19 C18 coval 1.470 0.020 U10 C20 C19 coval 1.500 0.020 U10 H203 C20 coval 1.090 0.020 U10 H202 C20 coval 1.090 0.020 U10 H201 C20 coval 1.090 0.020 U10 C21 C19 coval 1.510 0.020 U10 H211 C21 coval 1.090 0.020 U10 H212 C21 coval 1.090 0.020 U10 C22 C21 coval 1.524 0.020 U10 H221 C22 coval 1.090 0.020 U10 H222 C22 coval 1.090 0.020 U10 C23 C22 coval 1.510 0.020 U10 H23 C23 coval 1.090 0.020 U10 C24 C23 coval 1.470 0.020 U10 C25 C24 coval 1.500 0.020 U10 H253 C25 coval 1.090 0.020 U10 H252 C25 coval 1.090 0.020 U10 H251 C25 coval 1.090 0.020 U10 C26 C24 coval 1.510 0.020 U10 H261 C26 coval 1.090 0.020 U10 H262 C26 coval 1.090 0.020 U10 C27 C26 coval 1.524 0.020 U10 H271 C27 coval 1.090 0.020 U10 H272 C27 coval 1.090 0.020 U10 C28 C27 coval 1.510 0.020 U10 H28 C28 coval 1.090 0.020 U10 C29 C28 coval 1.470 0.020 U10 C30 C29 coval 1.500 0.020 U10 H303 C30 coval 1.090 0.020 U10 H302 C30 coval 1.090 0.020 U10 H301 C30 coval 1.090 0.020 U10 C31 C29 coval 1.510 0.020 U10 H311 C31 coval 1.090 0.020 U10 H312 C31 coval 1.090 0.020 U10 C32 C31 coval 1.524 0.020 U10 H321 C32 coval 1.090 0.020 U10 H322 C32 coval 1.090 0.020 U10 C33 C32 coval 1.510 0.020 U10 H33 C33 coval 1.090 0.020 U10 C34 C33 coval 1.470 0.020 U10 C35 C34 coval 1.500 0.020 U10 H353 C35 coval 1.090 0.020 U10 H352 C35 coval 1.090 0.020 U10 H351 C35 coval 1.090 0.020 U10 C36 C34 coval 1.510 0.020 U10 H361 C36 coval 1.090 0.020 U10 H362 C36 coval 1.090 0.020 U10 C37 C36 coval 1.524 0.020 U10 H371 C37 coval 1.090 0.020 U10 H372 C37 coval 1.090 0.020 U10 C38 C37 coval 1.510 0.020 U10 H38 C38 coval 1.090 0.020 U10 C39 C38 coval 1.470 0.020 U10 C40 C39 coval 1.500 0.020 U10 H403 C40 coval 1.090 0.020 U10 H402 C40 coval 1.090 0.020 U10 H401 C40 coval 1.090 0.020 U10 C41 C39 coval 1.510 0.020 U10 H411 C41 coval 1.090 0.020 U10 H412 C41 coval 1.090 0.020 U10 C42 C41 coval 1.524 0.020 U10 H421 C42 coval 1.090 0.020 U10 H422 C42 coval 1.090 0.020 U10 C43 C42 coval 1.510 0.020 U10 H43 C43 coval 1.090 0.020 U10 C44 C43 coval 1.470 0.020 U10 C45 C44 coval 1.500 0.020 U10 H453 C45 coval 1.090 0.020 U10 H452 C45 coval 1.090 0.020 U10 H451 C45 coval 1.090 0.020 U10 C46 C44 coval 1.510 0.020 U10 H461 C46 coval 1.090 0.020 U10 H462 C46 coval 1.090 0.020 U10 C47 C46 coval 1.524 0.020 U10 H471 C47 coval 1.090 0.020 U10 H472 C47 coval 1.090 0.020 U10 C48 C47 coval 1.510 0.020 U10 H48 C48 coval 1.090 0.020 U10 C49 C48 coval 1.470 0.020 U10 C50 C49 coval 1.500 0.020 U10 H503 C50 coval 1.090 0.020 U10 H502 C50 coval 1.090 0.020 U10 H501 C50 coval 1.090 0.020 U10 C51 C49 coval 1.510 0.020 U10 H511 C51 coval 1.090 0.020 U10 H512 C51 coval 1.090 0.020 U10 C52 C51 coval 1.524 0.020 U10 H521 C52 coval 1.090 0.020 U10 H522 C52 coval 1.090 0.020 U10 C53 C52 coval 1.510 0.020 U10 H53 C53 coval 1.090 0.020 U10 C54 C53 coval 1.470 0.020 U10 C56 C54 coval 1.500 0.020 U10 H563 C56 coval 1.090 0.020 U10 H562 C56 coval 1.090 0.020 U10 H561 C56 coval 1.090 0.020 U10 C55 C54 coval 1.500 0.020 U10 H553 C55 coval 1.090 0.020 U10 H552 C55 coval 1.090 0.020 U10 H551 C55 coval 1.090 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 U10 O5 C5 C4 120.000 3.000 U10 O5 C5 C6 120.000 3.000 U10 C4 C5 C6 120.000 3.000 U10 C5 C4 O4 120.000 3.000 U10 C5 C4 C3 120.000 3.000 U10 O4 C4 C3 120.000 3.000 U10 C4 O4 C4M 120.000 3.000 U10 O4 C4M H4M3 109.470 3.000 U10 O4 C4M H4M2 109.470 3.000 U10 O4 C4M H4M1 109.470 3.000 U10 H4M3 C4M H4M2 109.470 3.000 U10 H4M3 C4M H4M1 109.470 3.000 U10 H4M2 C4M H4M1 109.470 3.000 U10 C4 C3 O3 120.000 3.000 U10 C4 C3 C2 120.000 3.000 U10 O3 C3 C2 120.000 3.000 U10 C3 O3 C3M 120.000 3.000 U10 O3 C3M H3M3 109.470 3.000 U10 O3 C3M H3M2 109.470 3.000 U10 O3 C3M H3M1 109.470 3.000 U10 H3M3 C3M H3M2 109.470 3.000 U10 H3M3 C3M H3M1 109.470 3.000 U10 H3M2 C3M H3M1 109.470 3.000 U10 C3 C2 O2 120.000 3.000 U10 C3 C2 C1 120.000 3.000 U10 O2 C2 C1 120.000 3.000 U10 C2 C1 C1M 120.000 3.000 U10 C2 C1 C6 120.000 3.000 U10 C1M C1 C6 120.000 3.000 U10 C1 C1M H1M3 109.470 3.000 U10 C1 C1M H1M2 109.470 3.000 U10 C1 C1M H1M1 109.470 3.000 U10 H1M3 C1M H1M2 109.470 3.000 U10 H1M3 C1M H1M1 109.470 3.000 U10 H1M2 C1M H1M1 109.470 3.000 U10 C5 C6 C7 120.000 3.000 U10 C5 C6 C1 120.000 3.000 U10 C7 C6 C1 120.000 3.000 U10 C6 C7 H71 109.470 3.000 U10 C6 C7 H72 109.470 3.000 U10 C6 C7 C8 109.470 3.000 U10 H71 C7 H72 107.900 3.000 U10 H71 C7 C8 109.470 3.000 U10 H72 C7 C8 109.470 3.000 U10 C7 C8 H8 120.000 3.000 U10 C7 C8 C9 120.500 3.000 U10 H8 C8 C9 120.000 3.000 U10 C8 C9 C10 120.000 3.000 U10 C8 C9 C11 120.000 3.000 U10 C10 C9 C11 120.000 3.000 U10 C9 C10 H103 109.470 3.000 U10 C9 C10 H102 109.470 3.000 U10 C9 C10 H101 109.470 3.000 U10 H103 C10 H102 109.470 3.000 U10 H103 C10 H101 109.470 3.000 U10 H102 C10 H101 109.470 3.000 U10 C9 C11 H111 109.470 3.000 U10 C9 C11 H112 109.470 3.000 U10 C9 C11 C12 109.470 3.000 U10 H111 C11 H112 107.900 3.000 U10 H111 C11 C12 109.470 3.000 U10 H112 C11 C12 109.470 3.000 U10 C11 C12 H121 109.470 3.000 U10 C11 C12 H122 109.470 3.000 U10 C11 C12 C13 109.470 3.000 U10 H121 C12 H122 107.900 3.000 U10 H121 C12 C13 109.470 3.000 U10 H122 C12 C13 109.470 3.000 U10 C12 C13 H13 120.000 3.000 U10 C12 C13 C14 120.500 3.000 U10 H13 C13 C14 120.000 3.000 U10 C13 C14 C15 120.000 3.000 U10 C13 C14 C16 120.000 3.000 U10 C15 C14 C16 120.000 3.000 U10 C14 C15 H153 109.470 3.000 U10 C14 C15 H152 109.470 3.000 U10 C14 C15 H151 109.470 3.000 U10 H153 C15 H152 109.470 3.000 U10 H153 C15 H151 109.470 3.000 U10 H152 C15 H151 109.470 3.000 U10 C14 C16 H161 109.470 3.000 U10 C14 C16 H162 109.470 3.000 U10 C14 C16 C17 109.470 3.000 U10 H161 C16 H162 107.900 3.000 U10 H161 C16 C17 109.470 3.000 U10 H162 C16 C17 109.470 3.000 U10 C16 C17 H171 109.470 3.000 U10 C16 C17 H172 109.470 3.000 U10 C16 C17 C18 109.470 3.000 U10 H171 C17 H172 107.900 3.000 U10 H171 C17 C18 109.470 3.000 U10 H172 C17 C18 109.470 3.000 U10 C17 C18 H18 120.000 3.000 U10 C17 C18 C19 120.500 3.000 U10 H18 C18 C19 120.000 3.000 U10 C18 C19 C20 120.000 3.000 U10 C18 C19 C21 120.000 3.000 U10 C20 C19 C21 120.000 3.000 U10 C19 C20 H203 109.470 3.000 U10 C19 C20 H202 109.470 3.000 U10 C19 C20 H201 109.470 3.000 U10 H203 C20 H202 109.470 3.000 U10 H203 C20 H201 109.470 3.000 U10 H202 C20 H201 109.470 3.000 U10 C19 C21 H211 109.470 3.000 U10 C19 C21 H212 109.470 3.000 U10 C19 C21 C22 109.470 3.000 U10 H211 C21 H212 107.900 3.000 U10 H211 C21 C22 109.470 3.000 U10 H212 C21 C22 109.470 3.000 U10 C21 C22 H221 109.470 3.000 U10 C21 C22 H222 109.470 3.000 U10 C21 C22 C23 109.470 3.000 U10 H221 C22 H222 107.900 3.000 U10 H221 C22 C23 109.470 3.000 U10 H222 C22 C23 109.470 3.000 U10 C22 C23 H23 120.000 3.000 U10 C22 C23 C24 120.500 3.000 U10 H23 C23 C24 120.000 3.000 U10 C23 C24 C25 120.000 3.000 U10 C23 C24 C26 120.000 3.000 U10 C25 C24 C26 120.000 3.000 U10 C24 C25 H253 109.470 3.000 U10 C24 C25 H252 109.470 3.000 U10 C24 C25 H251 109.470 3.000 U10 H253 C25 H252 109.470 3.000 U10 H253 C25 H251 109.470 3.000 U10 H252 C25 H251 109.470 3.000 U10 C24 C26 H261 109.470 3.000 U10 C24 C26 H262 109.470 3.000 U10 C24 C26 C27 109.470 3.000 U10 H261 C26 H262 107.900 3.000 U10 H261 C26 C27 109.470 3.000 U10 H262 C26 C27 109.470 3.000 U10 C26 C27 H271 109.470 3.000 U10 C26 C27 H272 109.470 3.000 U10 C26 C27 C28 109.470 3.000 U10 H271 C27 H272 107.900 3.000 U10 H271 C27 C28 109.470 3.000 U10 H272 C27 C28 109.470 3.000 U10 C27 C28 H28 120.000 3.000 U10 C27 C28 C29 120.500 3.000 U10 H28 C28 C29 120.000 3.000 U10 C28 C29 C30 120.000 3.000 U10 C28 C29 C31 120.000 3.000 U10 C30 C29 C31 120.000 3.000 U10 C29 C30 H303 109.470 3.000 U10 C29 C30 H302 109.470 3.000 U10 C29 C30 H301 109.470 3.000 U10 H303 C30 H302 109.470 3.000 U10 H303 C30 H301 109.470 3.000 U10 H302 C30 H301 109.470 3.000 U10 C29 C31 H311 109.470 3.000 U10 C29 C31 H312 109.470 3.000 U10 C29 C31 C32 109.470 3.000 U10 H311 C31 H312 107.900 3.000 U10 H311 C31 C32 109.470 3.000 U10 H312 C31 C32 109.470 3.000 U10 C31 C32 H321 109.470 3.000 U10 C31 C32 H322 109.470 3.000 U10 C31 C32 C33 109.470 3.000 U10 H321 C32 H322 107.900 3.000 U10 H321 C32 C33 109.470 3.000 U10 H322 C32 C33 109.470 3.000 U10 C32 C33 H33 120.000 3.000 U10 C32 C33 C34 120.500 3.000 U10 H33 C33 C34 120.000 3.000 U10 C33 C34 C35 120.000 3.000 U10 C33 C34 C36 120.000 3.000 U10 C35 C34 C36 120.000 3.000 U10 C34 C35 H353 109.470 3.000 U10 C34 C35 H352 109.470 3.000 U10 C34 C35 H351 109.470 3.000 U10 H353 C35 H352 109.470 3.000 U10 H353 C35 H351 109.470 3.000 U10 H352 C35 H351 109.470 3.000 U10 C34 C36 H361 109.470 3.000 U10 C34 C36 H362 109.470 3.000 U10 C34 C36 C37 109.470 3.000 U10 H361 C36 H362 107.900 3.000 U10 H361 C36 C37 109.470 3.000 U10 H362 C36 C37 109.470 3.000 U10 C36 C37 H371 109.470 3.000 U10 C36 C37 H372 109.470 3.000 U10 C36 C37 C38 109.470 3.000 U10 H371 C37 H372 107.900 3.000 U10 H371 C37 C38 109.470 3.000 U10 H372 C37 C38 109.470 3.000 U10 C37 C38 H38 120.000 3.000 U10 C37 C38 C39 120.500 3.000 U10 H38 C38 C39 120.000 3.000 U10 C38 C39 C40 120.000 3.000 U10 C38 C39 C41 120.000 3.000 U10 C40 C39 C41 120.000 3.000 U10 C39 C40 H403 109.470 3.000 U10 C39 C40 H402 109.470 3.000 U10 C39 C40 H401 109.470 3.000 U10 H403 C40 H402 109.470 3.000 U10 H403 C40 H401 109.470 3.000 U10 H402 C40 H401 109.470 3.000 U10 C39 C41 H411 109.470 3.000 U10 C39 C41 H412 109.470 3.000 U10 C39 C41 C42 109.470 3.000 U10 H411 C41 H412 107.900 3.000 U10 H411 C41 C42 109.470 3.000 U10 H412 C41 C42 109.470 3.000 U10 C41 C42 H421 109.470 3.000 U10 C41 C42 H422 109.470 3.000 U10 C41 C42 C43 109.470 3.000 U10 H421 C42 H422 107.900 3.000 U10 H421 C42 C43 109.470 3.000 U10 H422 C42 C43 109.470 3.000 U10 C42 C43 H43 120.000 3.000 U10 C42 C43 C44 120.500 3.000 U10 H43 C43 C44 120.000 3.000 U10 C43 C44 C45 120.000 3.000 U10 C43 C44 C46 120.000 3.000 U10 C45 C44 C46 120.000 3.000 U10 C44 C45 H453 109.470 3.000 U10 C44 C45 H452 109.470 3.000 U10 C44 C45 H451 109.470 3.000 U10 H453 C45 H452 109.470 3.000 U10 H453 C45 H451 109.470 3.000 U10 H452 C45 H451 109.470 3.000 U10 C44 C46 H461 109.470 3.000 U10 C44 C46 H462 109.470 3.000 U10 C44 C46 C47 109.470 3.000 U10 H461 C46 H462 107.900 3.000 U10 H461 C46 C47 109.470 3.000 U10 H462 C46 C47 109.470 3.000 U10 C46 C47 H471 109.470 3.000 U10 C46 C47 H472 109.470 3.000 U10 C46 C47 C48 109.470 3.000 U10 H471 C47 H472 107.900 3.000 U10 H471 C47 C48 109.470 3.000 U10 H472 C47 C48 109.470 3.000 U10 C47 C48 H48 120.000 3.000 U10 C47 C48 C49 120.500 3.000 U10 H48 C48 C49 120.000 3.000 U10 C48 C49 C50 120.000 3.000 U10 C48 C49 C51 120.000 3.000 U10 C50 C49 C51 120.000 3.000 U10 C49 C50 H503 109.470 3.000 U10 C49 C50 H502 109.470 3.000 U10 C49 C50 H501 109.470 3.000 U10 H503 C50 H502 109.470 3.000 U10 H503 C50 H501 109.470 3.000 U10 H502 C50 H501 109.470 3.000 U10 C49 C51 H511 109.470 3.000 U10 C49 C51 H512 109.470 3.000 U10 C49 C51 C52 109.470 3.000 U10 H511 C51 H512 107.900 3.000 U10 H511 C51 C52 109.470 3.000 U10 H512 C51 C52 109.470 3.000 U10 C51 C52 H521 109.470 3.000 U10 C51 C52 H522 109.470 3.000 U10 C51 C52 C53 109.470 3.000 U10 H521 C52 H522 107.900 3.000 U10 H521 C52 C53 109.470 3.000 U10 H522 C52 C53 109.470 3.000 U10 C52 C53 H53 120.000 3.000 U10 C52 C53 C54 120.500 3.000 U10 H53 C53 C54 120.000 3.000 U10 C53 C54 C56 120.000 3.000 U10 C53 C54 C55 120.000 3.000 U10 C56 C54 C55 120.000 3.000 U10 C54 C56 H563 109.470 3.000 U10 C54 C56 H562 109.470 3.000 U10 C54 C56 H561 109.470 3.000 U10 H563 C56 H562 109.470 3.000 U10 H563 C56 H561 109.470 3.000 U10 H562 C56 H561 109.470 3.000 U10 C54 C55 H553 109.470 3.000 U10 C54 C55 H552 109.470 3.000 U10 C54 C55 H551 109.470 3.000 U10 H553 C55 H552 109.470 3.000 U10 H553 C55 H551 109.470 3.000 U10 H552 C55 H551 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 U10 CONST_1 O5 C5 C4 C3 180.000 0.000 0 U10 var_1 C5 C4 O4 C4M 175.832 20.000 1 U10 var_2 C4 O4 C4M H4M1 0.000 20.000 1 U10 CONST_2 C5 C4 C3 C2 0.000 0.000 0 U10 var_3 C4 C3 O3 C3M 115.621 20.000 1 U10 var_4 C3 O3 C3M H3M1 0.000 20.000 1 U10 CONST_3 C4 C3 C2 C1 0.000 0.000 0 U10 CONST_4 C3 C2 C1 C1M 180.000 0.000 0 U10 CONST_5 C3 C2 C1 C6 0.000 0.000 0 U10 var_5 C2 C1 C1M H1M1 0.000 20.000 1 U10 CONST_6 O5 C5 C6 C7 0.000 0.000 0 U10 CONST_7 O5 C5 C6 C1 180.000 0.000 0 U10 var_6 C5 C6 C7 C8 -101.341 20.000 2 U10 var_7 C6 C7 C8 C9 101.515 20.000 1 U10 var_8 C7 C8 C9 C11 179.952 20.000 1 U10 var_9 C8 C9 C10 H101 0.000 20.000 1 U10 var_10 C8 C9 C11 C12 -108.298 20.000 3 U10 var_11 C9 C11 C12 C13 60.448 20.000 3 U10 var_12 C11 C12 C13 C14 126.679 20.000 1 U10 var_13 C12 C13 C14 C16 178.797 20.000 1 U10 var_14 C13 C14 C15 H151 0.000 20.000 1 U10 var_15 C13 C14 C16 C17 -122.500 20.000 3 U10 var_16 C14 C16 C17 C18 95.802 20.000 3 U10 var_17 C16 C17 C18 C19 -160.215 20.000 1 U10 var_18 C17 C18 C19 C21 179.221 20.000 1 U10 var_19 C18 C19 C20 H201 0.000 20.000 1 U10 var_20 C18 C19 C21 C22 102.586 20.000 3 U10 var_21 C19 C21 C22 C23 -179.117 20.000 3 U10 var_22 C21 C22 C23 C24 146.171 20.000 1 U10 var_23 C22 C23 C24 C26 -178.107 20.000 1 U10 var_24 C23 C24 C25 H251 0.000 20.000 1 U10 var_25 C23 C24 C26 C27 -48.413 20.000 3 U10 var_26 C24 C26 C27 C28 -142.927 20.000 3 U10 var_27 C26 C27 C28 C29 172.595 20.000 1 U10 var_28 C27 C28 C29 C31 -178.281 20.000 1 U10 var_29 C28 C29 C30 H301 0.000 20.000 1 U10 var_30 C28 C29 C31 C32 41.183 20.000 3 U10 var_31 C29 C31 C32 C33 -154.899 20.000 3 U10 var_32 C31 C32 C33 C34 -97.883 20.000 1 U10 var_33 C32 C33 C34 C36 -175.085 20.000 1 U10 var_34 C33 C34 C35 H351 0.000 20.000 1 U10 var_35 C33 C34 C36 C37 -32.034 20.000 3 U10 var_36 C34 C36 C37 C38 -68.023 20.000 3 U10 var_37 C36 C37 C38 C39 -77.914 20.000 1 U10 var_38 C37 C38 C39 C41 -5.628 20.000 1 U10 var_39 C38 C39 C40 H401 0.000 20.000 1 U10 var_40 C38 C39 C41 C42 0.000 20.000 3 U10 var_41 C39 C41 C42 C43 0.000 20.000 3 U10 var_42 C41 C42 C43 C44 0.000 20.000 1 U10 var_43 C42 C43 C44 C46 0.000 20.000 1 U10 var_44 C43 C44 C45 H451 0.000 20.000 1 U10 var_45 C43 C44 C46 C47 0.000 20.000 3 U10 var_46 C44 C46 C47 C48 0.000 20.000 3 U10 var_47 C46 C47 C48 C49 0.000 20.000 1 U10 var_48 C47 C48 C49 C51 -175.085 20.000 1 U10 var_49 C48 C49 C50 H501 0.000 20.000 1 U10 var_50 C48 C49 C51 C52 -32.034 20.000 3 U10 var_51 C49 C51 C52 C53 -68.023 20.000 3 U10 var_52 C51 C52 C53 C54 -77.914 20.000 1 U10 var_53 C52 C53 C54 C55 166.676 20.000 1 U10 var_54 C53 C54 C56 H561 0.000 20.000 1 U10 var_55 C53 C54 C55 H551 0.000 20.000 1 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 U10 plan-1 C1 0.020 U10 plan-1 C2 0.020 U10 plan-1 C6 0.020 U10 plan-1 C1M 0.020 U10 plan-1 C3 0.020 U10 plan-1 C4 0.020 U10 plan-1 C5 0.020 U10 plan-2 C9 0.020 U10 plan-2 C8 0.020 U10 plan-2 C10 0.020 U10 plan-2 C11 0.020 U10 plan-3 C14 0.020 U10 plan-3 C13 0.020 U10 plan-3 C15 0.020 U10 plan-3 C16 0.020 U10 plan-4 C19 0.020 U10 plan-4 C18 0.020 U10 plan-4 C20 0.020 U10 plan-4 C21 0.020 U10 plan-5 C24 0.020 U10 plan-5 C23 0.020 U10 plan-5 C25 0.020 U10 plan-5 C26 0.020 U10 plan-6 C29 0.020 U10 plan-6 C28 0.020 U10 plan-6 C30 0.020 U10 plan-6 C31 0.020 U10 plan-7 C34 0.020 U10 plan-7 C33 0.020 U10 plan-7 C35 0.020 U10 plan-7 C36 0.020 U10 plan-8 C39 0.020 U10 plan-8 C38 0.020 U10 plan-8 C40 0.020 U10 plan-8 C41 0.020 U10 plan-9 C49 0.020 U10 plan-9 C48 0.020 U10 plan-9 C50 0.020 U10 plan-9 C51 0.020 U10 plan-10 C54 0.020 U10 plan-10 C53 0.020 U10 plan-10 C55 0.020 U10 plan-10 C56 0.020 U10 plan-11 C44 0.020 U10 plan-11 C43 0.020 U10 plan-11 C45 0.020 U10 plan-11 C46 0.020 # data_comp_INH # 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 INH O28 O O 0.000 INH C27 C C 0.000 INH N29 N NH1 0.000 INH H64 H HNH1 0.000 INH C30 C CR6 0.000 INH C31 C CR16 0.000 INH H65 H HCR6 0.000 INH C32 C CR16 0.000 INH H66 H HCR6 0.000 INH C33 C CR16 0.000 INH H67 H HCR6 0.000 INH C34 C CR16 0.000 INH H68 H HCR6 0.000 INH C35 C CR16 0.000 INH H69 H HCR6 0.000 INH C19 C CH1 0.000 INH H52 H HCH1 0.000 INH C20 C CH2 0.000 INH H53 H HCH2 0.000 INH H54 H HCH2 0.000 INH C21 C CH2 0.000 INH H55 H HCH2 0.000 INH H56 H HCH2 0.000 INH C22 C CH2 0.000 INH H57 H HCH2 0.000 INH H58 H HCH2 0.000 INH N23 N NH1 0.000 INH H59 H HNH1 0.000 INH C24 C C 0.000 INH N26 N NH2 0.000 INH H63 H HNH2 0.000 INH H62 H HNH2 0.000 INH N25 N NH2 0.000 INH H61 H HNH2 0.000 INH H60 H HNH2 0.000 INH N18 N NH1 0.000 INH H51 H HNH1 0.000 INH C16 C C 0.000 INH O17 O O 0.000 INH C7 C CH1 0.000 INH H41 H HCH1 0.000 INH N6 N NH2 0.000 INH H40 H HNH2 0.000 INH H70 H HNH2 0.000 INH C2 C CH1 0.000 INH H39 H HCH1 0.000 INH C3 C C 0.000 INH O5 O O 0.000 INH O4 O O 0.000 INH C1 C CH3 0.000 INH H38 H HCH3 0.000 INH H37 H HCH3 0.000 INH H36 H HCH3 0.000 INH C8 C CH2 0.000 INH H42 H HCH2 0.000 INH H43 H HCH2 0.000 INH C9 C CH2 0.000 INH H44 H HCH2 0.000 INH H45 H HCH2 0.000 INH C10 C CR6 0.000 INH C11 C CR16 0.000 INH H46 H HCR6 0.000 INH C12 C CR16 0.000 INH H47 H HCR6 0.000 INH C13 C CR16 0.000 INH H48 H HCR6 0.000 INH C14 C CR16 0.000 INH H49 H HCR6 0.000 INH C15 C CR16 0.000 INH H50 H HCR6 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 INH O28 n/a C27 START INH C27 O28 C19 . INH N29 C27 C30 . INH H64 N29 . . INH C30 N29 C31 . INH C31 C30 C32 . INH H65 C31 . . INH C32 C31 C33 . INH H66 C32 . . INH C33 C32 C34 . INH H67 C33 . . INH C34 C33 C35 . INH H68 C34 . . INH C35 C34 H69 . INH H69 C35 . . INH C19 C27 N18 . INH H52 C19 . . INH C20 C19 C21 . INH H53 C20 . . INH H54 C20 . . INH C21 C20 C22 . INH H55 C21 . . INH H56 C21 . . INH C22 C21 N23 . INH H57 C22 . . INH H58 C22 . . INH N23 C22 C24 . INH H59 N23 . . INH C24 N23 N25 . INH N26 C24 H62 . INH H63 N26 . . INH H62 N26 . . INH N25 C24 H60 . INH H61 N25 . . INH H60 N25 . . INH N18 C19 C16 . INH H51 N18 . . INH C16 N18 C7 . INH O17 C16 . . INH C7 C16 C8 . INH H41 C7 . . INH N6 C7 C2 . INH H40 N6 . . INH H70 N6 . . INH C2 N6 C1 . INH H39 C2 . . INH C3 C2 O4 . INH O5 C3 . . INH O4 C3 . . INH C1 C2 H36 . INH H38 C1 . . INH H37 C1 . . INH H36 C1 . . INH C8 C7 C9 . INH H42 C8 . . INH H43 C8 . . INH C9 C8 C10 . INH H44 C9 . . INH H45 C9 . . INH C10 C9 C11 . INH C11 C10 C12 . INH H46 C11 . . INH C12 C11 C13 . INH H47 C12 . . INH C13 C12 C14 . INH H48 C13 . . INH C14 C13 C15 . INH H49 C14 . . INH C15 C14 H50 . INH H50 C15 . END INH C10 C15 . ADD INH C30 C35 . 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 INH C27 O28 coval 1.410 0.020 INH N29 C27 coval 1.330 0.020 INH H64 N29 coval 1.010 0.020 INH C30 N29 coval 1.330 0.020 INH C30 C35 coval 1.390 0.020 INH C31 C30 coval 1.390 0.020 INH H65 C31 coval 1.090 0.020 INH C32 C31 coval 1.390 0.020 INH H66 C32 coval 1.090 0.020 INH C33 C32 coval 1.390 0.020 INH H67 C33 coval 1.090 0.020 INH C34 C33 coval 1.390 0.020 INH H68 C34 coval 1.090 0.020 INH C35 C34 coval 1.390 0.020 INH H69 C35 coval 1.090 0.020 INH C19 C27 coval 1.500 0.020 INH H52 C19 coval 1.090 0.020 INH C20 C19 coval 1.524 0.020 INH H53 C20 coval 1.090 0.020 INH H54 C20 coval 1.090 0.020 INH C21 C20 coval 1.524 0.020 INH H55 C21 coval 1.090 0.020 INH H56 C21 coval 1.090 0.020 INH C22 C21 coval 1.524 0.020 INH H57 C22 coval 1.090 0.020 INH H58 C22 coval 1.090 0.020 INH N23 C22 coval 1.450 0.020 INH H59 N23 coval 1.010 0.020 INH C24 N23 coval 1.330 0.020 INH N26 C24 coval 1.332 0.020 INH H63 N26 coval 1.015 0.020 INH H62 N26 coval 1.015 0.020 INH N25 C24 coval 1.332 0.020 INH H61 N25 coval 1.015 0.020 INH H60 N25 coval 1.015 0.020 INH N18 C19 coval 1.450 0.020 INH H51 N18 coval 1.010 0.020 INH C16 N18 coval 1.330 0.020 INH O17 C16 coval 1.410 0.020 INH C7 C16 coval 1.500 0.020 INH H41 C7 coval 1.090 0.020 INH N6 C7 coval 1.450 0.020 INH H40 N6 coval 1.015 0.020 INH H70 N6 coval 1.015 0.020 INH C2 N6 coval 1.450 0.020 INH H39 C2 coval 1.090 0.020 INH C3 C2 coval 1.500 0.020 INH O5 C3 coval 1.410 0.020 INH O4 C3 coval 1.410 0.020 INH C1 C2 coval 1.524 0.020 INH H38 C1 coval 1.090 0.020 INH H37 C1 coval 1.090 0.020 INH H36 C1 coval 1.090 0.020 INH C8 C7 coval 1.524 0.020 INH H42 C8 coval 1.090 0.020 INH H43 C8 coval 1.090 0.020 INH C9 C8 coval 1.524 0.020 INH H44 C9 coval 1.090 0.020 INH H45 C9 coval 1.090 0.020 INH C10 C9 coval 1.511 0.020 INH C10 C15 coval 1.390 0.020 INH C11 C10 coval 1.390 0.020 INH H46 C11 coval 1.090 0.020 INH C12 C11 coval 1.390 0.020 INH H47 C12 coval 1.090 0.020 INH C13 C12 coval 1.390 0.020 INH H48 C13 coval 1.090 0.020 INH C14 C13 coval 1.390 0.020 INH H49 C14 coval 1.090 0.020 INH C15 C14 coval 1.390 0.020 INH H50 C15 coval 1.090 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 INH O28 C27 N29 123.000 3.000 INH O28 C27 C19 120.500 3.000 INH N29 C27 C19 116.500 3.000 INH C27 N29 H64 120.000 3.000 INH C27 N29 C30 120.000 3.000 INH H64 N29 C30 120.000 3.000 INH N29 C30 C31 120.000 3.000 INH N29 C30 C35 120.000 3.000 INH C31 C30 C35 120.000 3.000 INH C30 C31 H65 120.000 3.000 INH C30 C31 C32 120.000 3.000 INH H65 C31 C32 120.000 3.000 INH C31 C32 H66 120.000 3.000 INH C31 C32 C33 120.000 3.000 INH H66 C32 C33 120.000 3.000 INH C32 C33 H67 120.000 3.000 INH C32 C33 C34 120.000 3.000 INH H67 C33 C34 120.000 3.000 INH C33 C34 H68 120.000 3.000 INH C33 C34 C35 120.000 3.000 INH H68 C34 C35 120.000 3.000 INH C34 C35 H69 120.000 3.000 INH C34 C35 C30 120.000 3.000 INH H69 C35 C30 120.000 3.000 INH C27 C19 H52 108.810 3.000 INH C27 C19 C20 109.470 3.000 INH C27 C19 N18 111.600 3.000 INH H52 C19 C20 108.340 3.000 INH H52 C19 N18 108.550 3.000 INH C20 C19 N18 110.000 3.000 INH C19 C20 H53 109.470 3.000 INH C19 C20 H54 109.470 3.000 INH C19 C20 C21 111.000 3.000 INH H53 C20 H54 107.900 3.000 INH H53 C20 C21 109.470 3.000 INH H54 C20 C21 109.470 3.000 INH C20 C21 H55 109.470 3.000 INH C20 C21 H56 109.470 3.000 INH C20 C21 C22 111.000 3.000 INH H55 C21 H56 107.900 3.000 INH H55 C21 C22 109.470 3.000 INH H56 C21 C22 109.470 3.000 INH C21 C22 H57 109.470 3.000 INH C21 C22 H58 109.470 3.000 INH C21 C22 N23 112.000 3.000 INH H57 C22 H58 107.900 3.000 INH H57 C22 N23 109.470 3.000 INH H58 C22 N23 109.470 3.000 INH C22 N23 H59 118.500 3.000 INH C22 N23 C24 121.500 3.000 INH H59 N23 C24 120.000 3.000 INH N23 C24 N26 120.000 3.000 INH N23 C24 N25 120.000 3.000 INH N26 C24 N25 120.000 3.000 INH C24 N26 H63 120.000 3.000 INH C24 N26 H62 120.000 3.000 INH H63 N26 H62 120.000 3.000 INH C24 N25 H61 120.000 3.000 INH C24 N25 H60 120.000 3.000 INH H61 N25 H60 120.000 3.000 INH C19 N18 H51 118.500 3.000 INH C19 N18 C16 121.500 3.000 INH H51 N18 C16 120.000 3.000 INH N18 C16 O17 123.000 3.000 INH N18 C16 C7 116.500 3.000 INH O17 C16 C7 120.500 3.000 INH C16 C7 H41 108.810 3.000 INH C16 C7 N6 109.470 3.000 INH C16 C7 C8 109.470 3.000 INH H41 C7 N6 109.470 3.000 INH H41 C7 C8 108.340 3.000 INH N6 C7 C8 109.470 3.000 INH C7 N6 H40 120.000 3.000 INH C7 N6 H70 120.000 3.000 INH C7 N6 C2 120.000 3.000 INH H40 N6 H70 120.000 3.000 INH H40 N6 C2 120.000 3.000 INH H70 N6 C2 120.000 3.000 INH N6 C2 H39 109.470 3.000 INH N6 C2 C3 109.470 3.000 INH N6 C2 C1 109.470 3.000 INH H39 C2 C3 108.810 3.000 INH H39 C2 C1 108.340 3.000 INH C3 C2 C1 109.470 3.000 INH C2 C3 O5 120.500 3.000 INH C2 C3 O4 120.500 3.000 INH O5 C3 O4 120.000 3.000 INH C2 C1 H38 109.470 3.000 INH C2 C1 H37 109.470 3.000 INH C2 C1 H36 109.470 3.000 INH H38 C1 H37 109.470 3.000 INH H38 C1 H36 109.470 3.000 INH H37 C1 H36 109.470 3.000 INH C7 C8 H42 109.470 3.000 INH C7 C8 H43 109.470 3.000 INH C7 C8 C9 111.000 3.000 INH H42 C8 H43 107.900 3.000 INH H42 C8 C9 109.470 3.000 INH H43 C8 C9 109.470 3.000 INH C8 C9 H44 109.470 3.000 INH C8 C9 H45 109.470 3.000 INH C8 C9 C10 109.470 3.000 INH H44 C9 H45 107.900 3.000 INH H44 C9 C10 109.470 3.000 INH H45 C9 C10 109.470 3.000 INH C9 C10 C11 120.000 3.000 INH C9 C10 C15 120.000 3.000 INH C11 C10 C15 120.000 3.000 INH C10 C11 H46 120.000 3.000 INH C10 C11 C12 120.000 3.000 INH H46 C11 C12 120.000 3.000 INH C11 C12 H47 120.000 3.000 INH C11 C12 C13 120.000 3.000 INH H47 C12 C13 120.000 3.000 INH C12 C13 H48 120.000 3.000 INH C12 C13 C14 120.000 3.000 INH H48 C13 C14 120.000 3.000 INH C13 C14 H49 120.000 3.000 INH C13 C14 C15 120.000 3.000 INH H49 C14 C15 120.000 3.000 INH C14 C15 H50 120.000 3.000 INH C14 C15 C10 120.000 3.000 INH H50 C15 C10 120.000 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 INH CONST_1 O28 C27 N29 C30 0.000 0.000 0 INH var_1 C27 N29 C30 C31 137.193 20.000 1 INH var_2 C27 N29 C30 C35 -42.443 20.000 1 INH CONST_2 N29 C30 C31 C32 180.000 0.000 0 INH CONST_3 C30 C31 C32 C33 0.000 0.000 0 INH CONST_4 C31 C32 C33 C34 0.000 0.000 0 INH CONST_5 C32 C33 C34 C35 0.000 0.000 0 INH CONST_6 C33 C34 C35 C30 0.000 0.000 0 INH var_3 O28 C27 C19 N18 -32.762 20.000 3 INH var_4 C27 C19 C20 C21 157.814 20.000 3 INH var_5 C19 C20 C21 C22 -175.154 20.000 3 INH var_6 C20 C21 C22 N23 -178.276 20.000 3 INH var_7 C21 C22 N23 C24 -178.011 20.000 3 INH CONST_7 C22 N23 C24 N25 180.000 0.000 0 INH CONST_8 N23 C24 N26 H62 0.000 0.000 0 INH CONST_9 N23 C24 N25 H60 0.000 0.000 0 INH var_8 C27 C19 N18 C16 -86.069 20.000 3 INH CONST_10 C19 N18 C16 C7 180.000 0.000 0 INH var_9 N18 C16 C7 C8 -115.323 20.000 3 INH var_10 C16 C7 N6 C2 -69.112 20.000 1 INH var_11 C7 N6 C2 C1 75.597 20.000 1 INH var_12 N6 C2 C3 O4 -88.510 20.000 3 INH var_13 N6 C2 C1 H36 29.518 20.000 1 INH var_14 C16 C7 C8 C9 82.929 20.000 3 INH var_15 C7 C8 C9 C10 169.739 20.000 3 INH var_16 C8 C9 C10 C11 -158.652 20.000 2 INH var_17 C8 C9 C10 C15 21.759 20.000 2 INH CONST_11 C9 C10 C11 C12 180.000 0.000 0 INH CONST_12 C10 C11 C12 C13 0.000 0.000 0 INH CONST_13 C11 C12 C13 C14 0.000 0.000 0 INH CONST_14 C12 C13 C14 C15 0.000 0.000 0 INH CONST_15 C13 C14 C15 C10 0.000 0.000 0 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 INH chir_01 C2 C1 C3 N6 positiv INH chir_02 C7 N6 C8 C16 negativ INH chir_03 C19 N18 C20 C27 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 INH plan-1 C3 0.020 INH plan-1 C2 0.020 INH plan-1 O4 0.020 INH plan-1 O5 0.020 INH plan-2 C10 0.020 INH plan-2 C9 0.020 INH plan-2 C11 0.020 INH plan-2 C15 0.020 INH plan-2 C12 0.020 INH plan-2 C13 0.020 INH plan-2 C14 0.020 INH plan-3 C16 0.020 INH plan-3 C7 0.020 INH plan-3 O17 0.020 INH plan-3 N18 0.020 INH plan-4 C24 0.020 INH plan-4 N23 0.020 INH plan-4 N25 0.020 INH plan-4 N26 0.020 INH plan-5 C27 0.020 INH plan-5 C19 0.020 INH plan-5 O28 0.020 INH plan-5 N29 0.020 INH plan-6 C30 0.020 INH plan-6 N29 0.020 INH plan-6 C31 0.020 INH plan-6 C35 0.020 INH plan-6 C32 0.020 INH plan-6 C33 0.020 INH plan-6 C34 0.020 # data_comp_EQP # 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 EQP O10 O O 0.000 EQP C10 C C 0.000 EQP C11 C CH3 0.000 EQP H113 H HCH3 0.000 EQP H112 H HCH3 0.000 EQP H111 H HCH3 0.000 EQP N5 N NH1 0.000 EQP HN5 H HNH1 0.000 EQP C5 C CH1 0.000 EQP H5 H HCH1 0.000 EQP C4 C CH1 0.000 EQP H4 H HCH1 0.000 EQP O4 O OH1 0.000 EQP HO4 H HOH1 0.000 EQP C3 C CH2 0.000 EQP H31 H HCH2 0.000 EQP H32 H HCH2 0.000 EQP C2 C CH1 0.000 EQP H2 H HCH1 0.000 EQP P1 P P 0.000 EQP O3P O OH1 0.000 EQP HOP3 H HOH1 0.000 EQP O2P O OP 0.000 EQP O1P O OP 0.000 EQP C6 C CH1 0.000 EQP H6 H HCH1 0.000 EQP O6 O O2 0.000 EQP C7 C CH1 0.000 EQP H7 H HCH1 0.000 EQP O7 O OH1 0.000 EQP HO7 H HOH1 0.000 EQP C8 C CH1 0.000 EQP H8 H HCH1 0.000 EQP O8 O OH1 0.000 EQP HO8 H HOH1 0.000 EQP C9 C CH2 0.000 EQP H91 H HCH2 0.000 EQP H92 H HCH2 0.000 EQP O9 O OH1 0.000 EQP HO9 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 EQP O10 n/a C10 START EQP C10 O10 N5 . EQP C11 C10 H111 . EQP H113 C11 . . EQP H112 C11 . . EQP H111 C11 . . EQP N5 C10 C5 . EQP HN5 N5 . . EQP C5 N5 C6 . EQP H5 C5 . . EQP C4 C5 C3 . EQP H4 C4 . . EQP O4 C4 HO4 . EQP HO4 O4 . . EQP C3 C4 C2 . EQP H31 C3 . . EQP H32 C3 . . EQP C2 C3 P1 . EQP H2 C2 . . EQP P1 C2 O1P . EQP O3P P1 HOP3 . EQP HOP3 O3P . . EQP O2P P1 . . EQP O1P P1 . . EQP C6 C5 C7 . EQP H6 C6 . . EQP O6 C6 . . EQP C7 C6 C8 . EQP H7 C7 . . EQP O7 C7 HO7 . EQP HO7 O7 . . EQP C8 C7 C9 . EQP H8 C8 . . EQP O8 C8 HO8 . EQP HO8 O8 . . EQP C9 C8 O9 . EQP H91 C9 . . EQP H92 C9 . . EQP O9 C9 HO9 . EQP HO9 O9 . END EQP C2 O6 . 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 EQP C10 O10 coval 1.240 0.020 EQP C11 C10 coval 1.500 0.020 EQP H113 C11 coval 1.090 0.020 EQP H112 C11 coval 1.090 0.020 EQP H111 C11 coval 1.090 0.020 EQP N5 C10 coval 1.330 0.020 EQP HN5 N5 coval 1.010 0.020 EQP C5 N5 coval 1.450 0.020 EQP H5 C5 coval 1.090 0.020 EQP C4 C5 coval 1.524 0.020 EQP H4 C4 coval 1.090 0.020 EQP O4 C4 coval 1.410 0.020 EQP HO4 O4 coval 0.980 0.020 EQP C3 C4 coval 1.524 0.020 EQP H31 C3 coval 1.090 0.020 EQP H32 C3 coval 1.090 0.020 EQP C2 C3 coval 1.524 0.020 EQP C2 O6 coval 1.410 0.020 EQP H2 C2 coval 1.090 0.020 EQP P1 C2 coval 1.565 0.020 EQP O3P P1 coval 1.540 0.020 EQP HOP3 O3P coval 0.980 0.020 EQP O2P P1 coval 1.480 0.020 EQP O1P P1 coval 1.480 0.020 EQP C6 C5 coval 1.524 0.020 EQP H6 C6 coval 1.090 0.020 EQP O6 C6 coval 1.410 0.020 EQP C7 C6 coval 1.524 0.020 EQP H7 C7 coval 1.090 0.020 EQP O7 C7 coval 1.410 0.020 EQP HO7 O7 coval 0.980 0.020 EQP C8 C7 coval 1.524 0.020 EQP H8 C8 coval 1.090 0.020 EQP O8 C8 coval 1.410 0.020 EQP HO8 O8 coval 0.980 0.020 EQP C9 C8 coval 1.524 0.020 EQP H91 C9 coval 1.090 0.020 EQP H92 C9 coval 1.090 0.020 EQP O9 C9 coval 1.410 0.020 EQP HO9 O9 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 EQP O10 C10 C11 123.000 3.000 EQP O10 C10 N5 123.000 3.000 EQP C11 C10 N5 116.500 3.000 EQP C10 C11 H113 109.470 3.000 EQP C10 C11 H112 109.470 3.000 EQP C10 C11 H111 109.470 3.000 EQP H113 C11 H112 109.470 3.000 EQP H113 C11 H111 109.470 3.000 EQP H112 C11 H111 109.470 3.000 EQP C10 N5 HN5 120.000 3.000 EQP C10 N5 C5 121.500 3.000 EQP HN5 N5 C5 118.500 3.000 EQP N5 C5 H5 108.550 3.000 EQP N5 C5 C4 110.000 3.000 EQP N5 C5 C6 110.000 3.000 EQP H5 C5 C4 108.340 3.000 EQP H5 C5 C6 108.340 3.000 EQP C4 C5 C6 111.000 3.000 EQP C5 C4 H4 108.340 3.000 EQP C5 C4 O4 109.470 3.000 EQP C5 C4 C3 111.000 3.000 EQP H4 C4 O4 109.470 3.000 EQP H4 C4 C3 108.340 3.000 EQP O4 C4 C3 109.470 3.000 EQP C4 O4 HO4 109.470 3.000 EQP C4 C3 H31 109.470 3.000 EQP C4 C3 H32 109.470 3.000 EQP C4 C3 C2 111.000 3.000 EQP H31 C3 H32 107.900 3.000 EQP H31 C3 C2 109.470 3.000 EQP H32 C3 C2 109.470 3.000 EQP C3 C2 H2 108.340 3.000 EQP C3 C2 P1 109.500 3.000 EQP C3 C2 O6 109.470 3.000 EQP H2 C2 P1 109.500 3.000 EQP H2 C2 O6 109.470 3.000 EQP P1 C2 O6 109.500 3.000 EQP C2 P1 O3P 109.500 3.000 EQP C2 P1 O2P 109.500 3.000 EQP C2 P1 O1P 109.500 3.000 EQP O3P P1 O2P 109.500 3.000 EQP O3P P1 O1P 109.500 3.000 EQP O2P P1 O1P 119.900 3.000 EQP P1 O3P HOP3 120.000 3.000 EQP C5 C6 H6 108.340 3.000 EQP C5 C6 O6 109.470 3.000 EQP C5 C6 C7 111.000 3.000 EQP H6 C6 O6 109.470 3.000 EQP H6 C6 C7 108.340 3.000 EQP O6 C6 C7 109.470 3.000 EQP C6 O6 C2 111.800 3.000 EQP C6 C7 H7 108.340 3.000 EQP C6 C7 O7 109.470 3.000 EQP C6 C7 C8 111.000 3.000 EQP H7 C7 O7 109.470 3.000 EQP H7 C7 C8 108.340 3.000 EQP O7 C7 C8 109.470 3.000 EQP C7 O7 HO7 109.470 3.000 EQP C7 C8 H8 108.340 3.000 EQP C7 C8 O8 109.470 3.000 EQP C7 C8 C9 111.000 3.000 EQP H8 C8 O8 109.470 3.000 EQP H8 C8 C9 108.340 3.000 EQP O8 C8 C9 109.470 3.000 EQP C8 O8 HO8 109.470 3.000 EQP C8 C9 H91 109.470 3.000 EQP C8 C9 H92 109.470 3.000 EQP C8 C9 O9 109.470 3.000 EQP H91 C9 H92 107.900 3.000 EQP H91 C9 O9 109.470 3.000 EQP H92 C9 O9 109.470 3.000 EQP C9 O9 HO9 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 EQP var_1 O10 C10 C11 H111 0.000 20.000 1 EQP CONST_1 O10 C10 N5 C5 0.000 0.000 0 EQP var_2 C10 N5 C5 C6 88.343 20.000 3 EQP var_3 N5 C5 C4 C3 -178.097 20.000 3 EQP var_4 C5 C4 O4 HO4 0.000 20.000 1 EQP var_5 C5 C4 C3 C2 56.347 20.000 3 EQP var_6 C4 C3 C2 P1 175.763 20.000 3 EQP var_7 C4 C3 C2 O6 -57.964 20.000 3 EQP var_8 C3 C2 P1 O1P -34.380 20.000 1 EQP var_9 C2 P1 O3P HOP3 0.000 20.000 1 EQP var_10 N5 C5 C6 C7 -58.436 20.000 3 EQP var_11 C5 C6 O6 C2 -64.463 20.000 1 EQP var_12 C5 C6 C7 C8 -178.975 20.000 3 EQP var_13 C6 C7 O7 HO7 0.000 20.000 1 EQP var_14 C6 C7 C8 C9 -178.778 20.000 3 EQP var_15 C7 C8 O8 HO8 0.000 20.000 1 EQP var_16 C7 C8 C9 O9 59.111 20.000 3 EQP var_17 C8 C9 O9 HO9 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 EQP chir_01 C2 P1 C3 O6 positiv EQP chir_02 C4 C3 C5 O4 negativ EQP chir_03 C5 C4 C6 N5 positiv EQP chir_04 C6 C5 C7 O6 positiv EQP chir_05 C7 C6 C8 O7 negativ EQP chir_06 C8 C7 C9 O8 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 EQP plan-1 C10 0.020 EQP plan-1 C11 0.020 EQP plan-1 N5 0.020 EQP plan-1 O10 0.020 # data_comp_ALF # 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 ALF F4 F F 0.000 ALF AL AL AL 0.000 ALF F1 F F 0.000 ALF F2 F F 0.000 ALF F3 F F 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 ALF F4 n/a AL START ALF AL F4 F3 . ALF F1 AL . . ALF F2 AL . . ALF F3 AL . 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 ALF AL F4 coval 1.785 0.020 ALF F1 AL coval 1.785 0.020 ALF F2 AL coval 1.785 0.020 ALF F3 AL coval 1.785 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 ALF F4 AL F1 90.000 3.000 ALF F4 AL F2 90.000 3.000 ALF F4 AL F3 180.000 3.000 ALF F1 AL F2 180.000 3.000 ALF F1 AL F3 90.000 3.000 ALF F2 AL F3 90.000 3.000 # data_comp_SGN # 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 SGN O5S O OS 0.000 SGN S2 S S 0.000 SGN O4S O OS 0.000 SGN O6S O OH1 0.000 SGN HOS6 H HOH1 0.000 SGN O6 O O2 0.000 SGN C6 C CH2 0.000 SGN H61 H HCH2 0.000 SGN H62 H HCH2 0.000 SGN C5 C CH1 0.000 SGN H5 H HCH1 0.000 SGN O5 O O2 0.000 SGN C4 C CH1 0.000 SGN H4 H HCH1 0.000 SGN O4 O OH1 0.000 SGN HO4 H HOH1 0.000 SGN C3 C CH1 0.000 SGN H3 H HCH1 0.000 SGN O3 O OH1 0.000 SGN HO3 H HOH1 0.000 SGN C2 C CH1 0.000 SGN H2 H HCH1 0.000 SGN C1 C CH1 0.000 SGN H1 H HCH1 0.000 SGN O1 O OH1 0.000 SGN HO1 H HOH1 0.000 SGN N N NH1 0.000 SGN HN H HNH1 0.000 SGN S1 S S 0.000 SGN O1S O OS 0.000 SGN O2S O OS 0.000 SGN O3S O OH1 0.000 SGN HOS3 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 SGN O5S n/a S2 START SGN S2 O5S O6 . SGN O4S S2 . . SGN O6S S2 HOS6 . SGN HOS6 O6S . . SGN O6 S2 C6 . SGN C6 O6 C5 . SGN H61 C6 . . SGN H62 C6 . . SGN C5 C6 C4 . SGN H5 C5 . . SGN O5 C5 . . SGN C4 C5 C3 . SGN H4 C4 . . SGN O4 C4 HO4 . SGN HO4 O4 . . SGN C3 C4 C2 . SGN H3 C3 . . SGN O3 C3 HO3 . SGN HO3 O3 . . SGN C2 C3 N . SGN H2 C2 . . SGN C1 C2 O1 . SGN H1 C1 . . SGN O1 C1 HO1 . SGN HO1 O1 . . SGN N C2 S1 . SGN HN N . . SGN S1 N O3S . SGN O1S S1 . . SGN O2S S1 . . SGN O3S S1 HOS3 . SGN HOS3 O3S . END SGN 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 SGN S2 O5S coval 1.460 0.020 SGN O4S S2 coval 1.460 0.020 SGN O6S S2 coval 1.460 0.020 SGN HOS6 O6S coval 0.980 0.020 SGN O6 S2 coval 1.560 0.020 SGN C6 O6 coval 1.410 0.020 SGN H61 C6 coval 1.090 0.020 SGN H62 C6 coval 1.090 0.020 SGN C5 C6 coval 1.524 0.020 SGN H5 C5 coval 1.090 0.020 SGN O5 C5 coval 1.410 0.020 SGN C4 C5 coval 1.524 0.020 SGN H4 C4 coval 1.090 0.020 SGN O4 C4 coval 1.410 0.020 SGN HO4 O4 coval 0.980 0.020 SGN C3 C4 coval 1.524 0.020 SGN H3 C3 coval 1.090 0.020 SGN O3 C3 coval 1.410 0.020 SGN HO3 O3 coval 0.980 0.020 SGN C2 C3 coval 1.524 0.020 SGN H2 C2 coval 1.090 0.020 SGN C1 C2 coval 1.524 0.020 SGN C1 O5 coval 1.410 0.020 SGN H1 C1 coval 1.090 0.020 SGN O1 C1 coval 1.410 0.020 SGN HO1 O1 coval 0.980 0.020 SGN N C2 coval 1.450 0.020 SGN HN N coval 1.010 0.020 SGN S1 N coval 1.600 0.020 SGN O1S S1 coval 1.460 0.020 SGN O2S S1 coval 1.460 0.020 SGN O3S S1 coval 1.460 0.020 SGN HOS3 O3S 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 SGN O5S S2 O4S 109.470 3.000 SGN O5S S2 O6S 111.000 3.000 SGN O5S S2 O6 106.000 3.000 SGN O4S S2 O6S 111.000 3.000 SGN O4S S2 O6 106.000 3.000 SGN O6S S2 O6 106.000 3.000 SGN S2 O6S HOS6 120.000 3.000 SGN S2 O6 C6 120.000 3.000 SGN O6 C6 H61 109.470 3.000 SGN O6 C6 H62 109.470 3.000 SGN O6 C6 C5 109.470 3.000 SGN H61 C6 H62 107.900 3.000 SGN H61 C6 C5 109.470 3.000 SGN H62 C6 C5 109.470 3.000 SGN C6 C5 H5 108.340 3.000 SGN C6 C5 O5 109.470 3.000 SGN C6 C5 C4 111.000 3.000 SGN H5 C5 O5 109.470 3.000 SGN H5 C5 C4 108.340 3.000 SGN O5 C5 C4 109.470 3.000 SGN C5 O5 C1 111.800 3.000 SGN C5 C4 H4 108.340 3.000 SGN C5 C4 O4 109.470 3.000 SGN C5 C4 C3 111.000 3.000 SGN H4 C4 O4 109.470 3.000 SGN H4 C4 C3 108.340 3.000 SGN O4 C4 C3 109.470 3.000 SGN C4 O4 HO4 109.470 3.000 SGN C4 C3 H3 108.340 3.000 SGN C4 C3 O3 109.470 3.000 SGN C4 C3 C2 111.000 3.000 SGN H3 C3 O3 109.470 3.000 SGN H3 C3 C2 108.340 3.000 SGN O3 C3 C2 109.470 3.000 SGN C3 O3 HO3 109.470 3.000 SGN C3 C2 H2 108.340 3.000 SGN C3 C2 C1 111.000 3.000 SGN C3 C2 N 110.000 3.000 SGN H2 C2 C1 108.340 3.000 SGN H2 C2 N 108.550 3.000 SGN C1 C2 N 110.000 3.000 SGN C2 C1 H1 108.340 3.000 SGN C2 C1 O1 109.470 3.000 SGN C2 C1 O5 109.470 3.000 SGN H1 C1 O1 109.470 3.000 SGN H1 C1 O5 109.470 3.000 SGN O1 C1 O5 109.470 3.000 SGN C1 O1 HO1 109.470 3.000 SGN C2 N HN 118.500 3.000 SGN C2 N S1 120.000 3.000 SGN HN N S1 120.000 3.000 SGN N S1 O1S 106.000 3.000 SGN N S1 O2S 106.000 3.000 SGN N S1 O3S 106.000 3.000 SGN O1S S1 O2S 111.470 3.000 SGN O1S S1 O3S 111.000 3.000 SGN O2S S1 O3S 111.000 3.000 SGN S1 O3S HOS3 120.000 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 SGN var_1 O5S S2 O6S HOS6 0.000 20.000 1 SGN var_2 O5S S2 O6 C6 159.448 20.000 1 SGN var_3 S2 O6 C6 C5 -179.727 20.000 1 SGN var_4 O6 C6 C5 C4 64.373 20.000 3 SGN var_5 C6 C5 O5 C1 -175.737 20.000 1 SGN var_6 C6 C5 C4 C3 -177.720 20.000 3 SGN var_7 C5 C4 O4 HO4 0.000 20.000 1 SGN var_8 C5 C4 C3 C2 60.494 20.000 3 SGN var_9 C4 C3 O3 HO3 0.000 20.000 1 SGN var_10 C4 C3 C2 N 173.748 20.000 3 SGN var_11 C3 C2 C1 O1 -58.426 20.000 3 SGN var_12 C3 C2 C1 O5 62.571 20.000 3 SGN var_13 C2 C1 O1 HO1 0.000 20.000 1 SGN var_14 C3 C2 N S1 -145.000 20.000 3 SGN var_15 C2 N S1 O3S -117.463 20.000 1 SGN var_16 N S1 O3S HOS3 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 SGN chir_01 C1 C2 O1 O5 negativ SGN chir_02 C2 C1 C3 N negativ SGN chir_03 C3 C2 C4 O3 positiv SGN chir_04 C4 C3 C5 O4 negativ SGN chir_05 C5 C4 C6 O5 negativ # data_comp_BME # 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 BME S2 S S 0.000 BME HS2 H HS 0.000 BME C2 C CH2 0.000 BME H21 H HCH2 0.000 BME H22 H HCH2 0.000 BME C1 C CH2 0.000 BME H11 H HCH2 0.000 BME H12 H HCH2 0.000 BME O1 O OH1 0.000 BME HO1 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 BME S2 n/a C2 START BME HS2 S2 . . BME C2 S2 C1 . BME H21 C2 . . BME H22 C2 . . BME C1 C2 O1 . BME H11 C1 . . BME H12 C1 . . BME O1 C1 HO1 . BME HO1 O1 . 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 BME HS2 S2 coval 0.960 0.020 BME C2 S2 coval 1.810 0.020 BME H21 C2 coval 1.090 0.020 BME H22 C2 coval 1.090 0.020 BME C1 C2 coval 1.524 0.020 BME H11 C1 coval 1.090 0.020 BME H12 C1 coval 1.090 0.020 BME O1 C1 coval 1.410 0.020 BME HO1 O1 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 BME HS2 S2 C2 109.500 3.000 BME S2 C2 H21 109.470 3.000 BME S2 C2 H22 109.470 3.000 BME S2 C2 C1 112.500 3.000 BME H21 C2 H22 107.900 3.000 BME H21 C2 C1 109.470 3.000 BME H22 C2 C1 109.470 3.000 BME C2 C1 H11 109.470 3.000 BME C2 C1 H12 109.470 3.000 BME C2 C1 O1 109.470 3.000 BME H11 C1 H12 107.900 3.000 BME H11 C1 O1 109.470 3.000 BME H12 C1 O1 109.470 3.000 BME C1 O1 HO1 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 BME var_1 S2 C2 C1 O1 165.310 20.000 3 BME var_2 C2 C1 O1 HO1 0.000 20.000 1 # data_comp_PHS # 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 PHS O1P O OP 0.000 PHS P P P 0.000 PHS O3P O OH1 0.000 PHS HO3P H HOH1 0.000 PHS O2P O OH1 0.000 PHS HO2P 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 PHS O1P n/a P START PHS P O1P O2P . PHS O3P P HO3P . PHS HO3P O3P . . PHS O2P P HO2P . PHS HO2P O2P . 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 PHS P O1P coval 1.480 0.020 PHS O3P P coval 1.480 0.020 PHS HO3P O3P coval 0.980 0.020 PHS O2P P coval 1.480 0.020 PHS HO2P O2P 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 PHS O1P P O3P 109.500 3.000 PHS O1P P O2P 109.500 3.000 PHS O3P P O2P 109.500 3.000 PHS P O3P HO3P 120.000 3.000 PHS P O2P HO2P 120.000 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 PHS var_1 O1P P O3P HO3P 0.000 20.000 1 PHS var_2 O1P P O2P HO2P 0.000 20.000 1 # data_comp_HED # 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 HED O6 O OH1 0.000 HED HO6 H HOH1 0.000 HED C6 C CH2 0.000 HED H61 H HCH2 0.000 HED H62 H HCH2 0.000 HED C5 C CH2 0.000 HED H51 H HCH2 0.000 HED H52 H HCH2 0.000 HED S4 S S 0.000 HED S3 S S 0.000 HED C2 C CH2 0.000 HED H21 H HCH2 0.000 HED H22 H HCH2 0.000 HED C1 C CH2 0.000 HED H11 H HCH2 0.000 HED H12 H HCH2 0.000 HED O1 O OH1 0.000 HED HO1 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 HED O6 n/a C6 START HED HO6 O6 . . HED C6 O6 C5 . HED H61 C6 . . HED H62 C6 . . HED C5 C6 S4 . HED H51 C5 . . HED H52 C5 . . HED S4 C5 S3 . HED S3 S4 C2 . HED C2 S3 C1 . HED H21 C2 . . HED H22 C2 . . HED C1 C2 O1 . HED H11 C1 . . HED H12 C1 . . HED O1 C1 HO1 . HED HO1 O1 . 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 HED HO6 O6 coval 0.980 0.020 HED C6 O6 coval 1.410 0.020 HED H61 C6 coval 1.090 0.020 HED H62 C6 coval 1.090 0.020 HED C5 C6 coval 1.524 0.020 HED H51 C5 coval 1.090 0.020 HED H52 C5 coval 1.090 0.020 HED S4 C5 coval 1.810 0.020 HED S3 S4 coval 2.036 0.020 HED C2 S3 coval 1.810 0.020 HED H21 C2 coval 1.090 0.020 HED H22 C2 coval 1.090 0.020 HED C1 C2 coval 1.524 0.020 HED H11 C1 coval 1.090 0.020 HED H12 C1 coval 1.090 0.020 HED O1 C1 coval 1.410 0.020 HED HO1 O1 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 HED HO6 O6 C6 109.470 3.000 HED O6 C6 H61 109.470 3.000 HED O6 C6 H62 109.470 3.000 HED O6 C6 C5 109.470 3.000 HED H61 C6 H62 107.900 3.000 HED H61 C6 C5 109.470 3.000 HED H62 C6 C5 109.470 3.000 HED C6 C5 H51 109.470 3.000 HED C6 C5 H52 109.470 3.000 HED C6 C5 S4 112.500 3.000 HED H51 C5 H52 107.900 3.000 HED H51 C5 S4 109.470 3.000 HED H52 C5 S4 109.470 3.000 HED C5 S4 S3 104.200 3.000 HED S4 S3 C2 104.200 3.000 HED S3 C2 H21 109.470 3.000 HED S3 C2 H22 109.470 3.000 HED S3 C2 C1 112.500 3.000 HED H21 C2 H22 107.900 3.000 HED H21 C2 C1 109.470 3.000 HED H22 C2 C1 109.470 3.000 HED C2 C1 H11 109.470 3.000 HED C2 C1 H12 109.470 3.000 HED C2 C1 O1 109.470 3.000 HED H11 C1 H12 107.900 3.000 HED H11 C1 O1 109.470 3.000 HED H12 C1 O1 109.470 3.000 HED C1 O1 HO1 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 HED var_1 O6 C6 C5 S4 -37.121 20.000 3 HED var_2 C6 C5 S4 S3 -105.884 20.000 3 HED CONST_1 C5 S4 S3 C2 0.000 0.000 0 HED var_3 S4 S3 C2 C1 -145.238 20.000 3 HED var_4 S3 C2 C1 O1 9.495 20.000 3 HED var_5 C2 C1 O1 HO1 0.000 20.000 1 # data_comp_DDF # 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 DDF O1 O O 0.000 DDF CT C C 0.000 DDF O2 O OH1 0.000 DDF HO2 H HOH1 0.000 DDF CA C CH1 0.000 DDF HA H HCH1 0.000 DDF CB C CH2 0.000 DDF HB1 H HCH2 0.000 DDF HB2 H HCH2 0.000 DDF CG C CH2 0.000 DDF HG1 H HCH2 0.000 DDF HG2 H HCH2 0.000 DDF CD C C 0.000 DDF OE2 O OH1 0.000 DDF HOE2 H HOH1 0.000 DDF OE1 O O 0.000 DDF N N NH1 0.000 DDF HN H HNH1 0.000 DDF C C C 0.000 DDF O O O 0.000 DDF C11 C CR6 0.000 DDF C12 C CR16 0.000 DDF H12 H HCR6 0.000 DDF C13 C CR16 0.000 DDF H13 H HCR6 0.000 DDF C14 C CR6 0.000 DDF C15 C CR16 0.000 DDF H15 H HCR6 0.000 DDF C16 C CR16 0.000 DDF H16 H HCR6 0.000 DDF C10 C CH2 0.000 DDF H101 H HCH2 0.000 DDF H102 H HCH2 0.000 DDF C9 C CH2 0.000 DDF H91 H HCH2 0.000 DDF H92 H HCH2 0.000 DDF C6 C CR6 0.000 DDF C7 C CR16 0.000 DDF H7 H HCR6 0.000 DDF N8 N NR6 0.000 DDF C8A C CR66 0.000 DDF C4A C CR66 0.000 DDF C5 C CR16 0.000 DDF H5 H HCR6 0.000 DDF C4 C CR6 0.000 DDF O4 O O 0.000 DDF N3 N NR16 0.000 DDF C2 C CR6 0.000 DDF NA2 N NH2 0.000 DDF HN22 H HNH2 0.000 DDF HN21 H HNH2 0.000 DDF N1 N NR16 0.000 DDF HN1 H HNR6 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 DDF O1 n/a CT START DDF CT O1 CA . DDF O2 CT HO2 . DDF HO2 O2 . . DDF CA CT N . DDF HA CA . . DDF CB CA CG . DDF HB1 CB . . DDF HB2 CB . . DDF CG CB CD . DDF HG1 CG . . DDF HG2 CG . . DDF CD CG OE1 . DDF OE2 CD HOE2 . DDF HOE2 OE2 . . DDF OE1 CD . . DDF N CA C . DDF HN N . . DDF C N C11 . DDF O C . . DDF C11 C C12 . DDF C12 C11 C13 . DDF H12 C12 . . DDF C13 C12 C14 . DDF H13 C13 . . DDF C14 C13 C10 . DDF C15 C14 C16 . DDF H15 C15 . . DDF C16 C15 H16 . DDF H16 C16 . . DDF C10 C14 C9 . DDF H101 C10 . . DDF H102 C10 . . DDF C9 C10 C6 . DDF H91 C9 . . DDF H92 C9 . . DDF C6 C9 C7 . DDF C7 C6 N8 . DDF H7 C7 . . DDF N8 C7 C8A . DDF C8A N8 C4A . DDF C4A C8A C4 . DDF C5 C4A H5 . DDF H5 C5 . . DDF C4 C4A N3 . DDF O4 C4 . . DDF N3 C4 C2 . DDF C2 N3 N1 . DDF NA2 C2 HN21 . DDF HN22 NA2 . . DDF HN21 NA2 . . DDF N1 C2 HN1 . DDF HN1 N1 . END DDF N1 C8A . ADD DDF C5 C6 . ADD DDF C11 C16 . 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 DDF CT O1 coval 1.310 0.020 DDF O2 CT coval 1.310 0.020 DDF HO2 O2 coval 0.980 0.020 DDF CA CT coval 1.500 0.020 DDF HA CA coval 1.090 0.020 DDF CB CA coval 1.524 0.020 DDF HB1 CB coval 1.090 0.020 DDF HB2 CB coval 1.090 0.020 DDF CG CB coval 1.524 0.020 DDF HG1 CG coval 1.090 0.020 DDF HG2 CG coval 1.090 0.020 DDF CD CG coval 1.510 0.020 DDF OE2 CD coval 1.310 0.020 DDF HOE2 OE2 coval 0.980 0.020 DDF OE1 CD coval 1.310 0.020 DDF N CA coval 1.450 0.020 DDF HN N coval 1.010 0.020 DDF C N coval 1.330 0.020 DDF O C coval 1.240 0.020 DDF C11 C coval 1.500 0.020 DDF C11 C16 coval 1.390 0.020 DDF C12 C11 coval 1.390 0.020 DDF H12 C12 coval 1.090 0.020 DDF C13 C12 coval 1.390 0.020 DDF H13 C13 coval 1.090 0.020 DDF C14 C13 coval 1.390 0.020 DDF C15 C14 coval 1.390 0.020 DDF H15 C15 coval 1.090 0.020 DDF C16 C15 coval 1.390 0.020 DDF H16 C16 coval 1.090 0.020 DDF C10 C14 coval 1.511 0.020 DDF H101 C10 coval 1.090 0.020 DDF H102 C10 coval 1.090 0.020 DDF C9 C10 coval 1.524 0.020 DDF H91 C9 coval 1.090 0.020 DDF H92 C9 coval 1.090 0.020 DDF C6 C9 coval 1.511 0.020 DDF C7 C6 coval 1.390 0.020 DDF H7 C7 coval 1.090 0.020 DDF N8 C7 coval 1.365 0.020 DDF C8A N8 coval 1.380 0.020 DDF C4A C8A coval 1.390 0.020 DDF C5 C4A coval 1.390 0.020 DDF C5 C6 coval 1.390 0.020 DDF H5 C5 coval 1.090 0.020 DDF C4 C4A coval 1.390 0.020 DDF O4 C4 coval 1.230 0.020 DDF N3 C4 coval 1.380 0.020 DDF C2 N3 coval 1.380 0.020 DDF NA2 C2 coval 1.330 0.020 DDF HN22 NA2 coval 1.015 0.020 DDF HN21 NA2 coval 1.015 0.020 DDF N1 C2 coval 1.380 0.020 DDF N1 C8A coval 1.380 0.020 DDF HN1 N1 coval 1.040 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 DDF O1 CT O2 119.000 3.000 DDF O1 CT CA 120.500 3.000 DDF O2 CT CA 120.000 3.000 DDF CT O2 HO2 109.470 3.000 DDF CT CA HA 108.810 3.000 DDF CT CA CB 109.470 3.000 DDF CT CA N 111.600 3.000 DDF HA CA CB 108.340 3.000 DDF HA CA N 108.550 3.000 DDF CB CA N 110.000 3.000 DDF CA CB HB1 109.470 3.000 DDF CA CB HB2 109.470 3.000 DDF CA CB CG 111.000 3.000 DDF HB1 CB HB2 107.900 3.000 DDF HB1 CB CG 109.470 3.000 DDF HB2 CB CG 109.470 3.000 DDF CB CG HG1 109.470 3.000 DDF CB CG HG2 109.470 3.000 DDF CB CG CD 109.470 3.000 DDF HG1 CG HG2 107.900 3.000 DDF HG1 CG CD 109.470 3.000 DDF HG2 CG CD 109.470 3.000 DDF CG CD OE2 120.500 3.000 DDF CG CD OE1 120.500 3.000 DDF OE2 CD OE1 119.000 3.000 DDF CD OE2 HOE2 109.470 3.000 DDF CA N HN 118.500 3.000 DDF CA N C 121.500 3.000 DDF HN N C 120.000 3.000 DDF N C O 123.000 3.000 DDF N C C11 120.000 3.000 DDF O C C11 120.500 3.000 DDF C C11 C12 120.000 3.000 DDF C C11 C16 120.000 3.000 DDF C12 C11 C16 120.000 3.000 DDF C11 C12 H12 120.000 3.000 DDF C11 C12 C13 120.000 3.000 DDF H12 C12 C13 120.000 3.000 DDF C12 C13 H13 120.000 3.000 DDF C12 C13 C14 120.000 3.000 DDF H13 C13 C14 120.000 3.000 DDF C13 C14 C15 120.000 3.000 DDF C13 C14 C10 120.000 3.000 DDF C15 C14 C10 120.000 3.000 DDF C14 C15 H15 120.000 3.000 DDF C14 C15 C16 120.000 3.000 DDF H15 C15 C16 120.000 3.000 DDF C15 C16 H16 120.000 3.000 DDF C15 C16 C11 120.000 3.000 DDF H16 C16 C11 120.000 3.000 DDF C14 C10 H101 109.470 3.000 DDF C14 C10 H102 109.470 3.000 DDF C14 C10 C9 109.470 3.000 DDF H101 C10 H102 107.900 3.000 DDF H101 C10 C9 109.470 3.000 DDF H102 C10 C9 109.470 3.000 DDF C10 C9 H91 109.470 3.000 DDF C10 C9 H92 109.470 3.000 DDF C10 C9 C6 109.470 3.000 DDF H91 C9 H92 107.900 3.000 DDF H91 C9 C6 109.470 3.000 DDF H92 C9 C6 109.470 3.000 DDF C9 C6 C7 120.000 3.000 DDF C9 C6 C5 120.000 3.000 DDF C7 C6 C5 120.000 3.000 DDF C6 C7 H7 120.000 3.000 DDF C6 C7 N8 120.000 3.000 DDF H7 C7 N8 120.000 3.000 DDF C7 N8 C8A 120.000 3.000 DDF N8 C8A C4A 120.000 3.000 DDF N8 C8A N1 120.000 3.000 DDF C4A C8A N1 120.000 3.000 DDF C8A C4A C5 120.000 3.000 DDF C8A C4A C4 120.000 3.000 DDF C5 C4A C4 120.000 3.000 DDF C4A C5 H5 120.000 3.000 DDF C4A C5 C6 120.000 3.000 DDF H5 C5 C6 120.000 3.000 DDF C4A C4 O4 120.000 3.000 DDF C4A C4 N3 120.000 3.000 DDF O4 C4 N3 120.000 3.000 DDF C4 N3 C2 120.000 3.000 DDF N3 C2 NA2 120.000 3.000 DDF N3 C2 N1 120.000 3.000 DDF NA2 C2 N1 120.000 3.000 DDF C2 NA2 HN22 120.000 3.000 DDF C2 NA2 HN21 120.000 3.000 DDF HN22 NA2 HN21 120.000 3.000 DDF C2 N1 HN1 120.000 3.000 DDF C2 N1 C8A 120.000 3.000 DDF HN1 N1 C8A 120.000 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 DDF var_1 O1 CT O2 HO2 0.000 20.000 1 DDF var_2 O1 CT CA N -35.763 20.000 3 DDF var_3 CT CA CB CG 118.199 20.000 3 DDF var_4 CA CB CG CD -140.459 20.000 3 DDF var_5 CB CG CD OE1 0.095 20.000 3 DDF var_6 CG CD OE2 HOE2 0.000 20.000 1 DDF var_7 CT CA N C -150.602 20.000 3 DDF CONST_1 CA N C C11 180.000 0.000 0 DDF var_8 N C C11 C12 178.356 20.000 1 DDF var_9 N C C11 C16 -0.110 20.000 1 DDF CONST_2 C C11 C12 C13 180.000 0.000 0 DDF CONST_3 C11 C12 C13 C14 0.000 0.000 0 DDF CONST_4 C12 C13 C14 C10 180.000 0.000 0 DDF CONST_5 C13 C14 C15 C16 0.000 0.000 0 DDF CONST_6 C14 C15 C16 C11 0.000 0.000 0 DDF var_10 C13 C14 C10 C9 148.246 20.000 2 DDF var_11 C14 C10 C9 C6 145.328 20.000 3 DDF var_12 C10 C9 C6 C7 -169.328 20.000 2 DDF var_13 C10 C9 C6 C5 -25.772 20.000 2 DDF CONST_7 C9 C6 C7 N8 0.000 0.000 0 DDF CONST_8 C6 C7 N8 C8A 0.000 0.000 0 DDF CONST_9 C7 N8 C8A C4A 0.000 0.000 0 DDF CONST_10 C7 N8 C8A N1 180.000 0.000 0 DDF var_14 N8 C8A C4A C4 -167.408 20.000 1 DDF CONST_11 C8A C4A C5 C6 0.000 0.000 0 DDF CONST_12 C8A C4A C4 N3 0.000 0.000 0 DDF CONST_13 C4A C4 N3 C2 0.000 0.000 0 DDF CONST_14 C4 N3 C2 N1 0.000 0.000 0 DDF var_15 N3 C2 NA2 HN21 0.000 20.000 1 DDF CONST_15 N3 C2 N1 C8A 0.000 0.000 0 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 DDF chir_01 CA N CB CT 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 DDF plan-1 C2 0.020 DDF plan-1 N1 0.020 DDF plan-1 NA2 0.020 DDF plan-1 N3 0.020 DDF plan-1 C4 0.020 DDF plan-1 C4A 0.020 DDF plan-1 C8A 0.020 DDF plan-1 C4 0.020 DDF plan-1 C6 0.020 DDF plan-1 C7 0.020 DDF plan-1 N8 0.020 DDF plan-2 C11 0.020 DDF plan-2 C12 0.020 DDF plan-2 C16 0.020 DDF plan-2 C 0.020 DDF plan-2 C13 0.020 DDF plan-2 C14 0.020 DDF plan-2 C15 0.020 DDF plan-2 C10 0.020 DDF plan-3 C 0.020 DDF plan-3 C11 0.020 DDF plan-3 O 0.020 DDF plan-3 N 0.020 DDF plan-4 CD 0.020 DDF plan-4 CG 0.020 DDF plan-4 OE1 0.020 DDF plan-4 OE2 0.020 DDF plan-5 CT 0.020 DDF plan-5 CA 0.020 DDF plan-5 O1 0.020 DDF plan-5 O2 0.020 # data_comp_POP # 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 POP O4 O OP 0.000 POP P2 P P 0.000 POP O5 O OH1 0.000 POP HO5 H HOH1 0.000 POP O6 O OH1 0.000 POP HO6 H HOH1 0.000 POP O O O2 0.000 POP P1 P P 0.000 POP O1 O OP 0.000 POP O3 O OH1 0.000 POP HO3 H HOH1 0.000 POP O2 O OH1 0.000 POP HO2 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 POP O4 n/a P2 START POP P2 O4 O . POP O5 P2 HO5 . POP HO5 O5 . . POP O6 P2 HO6 . POP HO6 O6 . . POP O P2 P1 . POP P1 O O2 . POP O1 P1 . . POP O3 P1 HO3 . POP HO3 O3 . . POP O2 P1 HO2 . POP HO2 O2 . 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 POP P2 O4 coval 1.480 0.020 POP O5 P2 coval 1.540 0.020 POP HO5 O5 coval 0.980 0.020 POP O6 P2 coval 1.540 0.020 POP HO6 O6 coval 0.980 0.020 POP O P2 coval 1.610 0.020 POP P1 O coval 1.610 0.020 POP O1 P1 coval 1.480 0.020 POP O3 P1 coval 1.540 0.020 POP HO3 O3 coval 0.980 0.020 POP O2 P1 coval 1.540 0.020 POP HO2 O2 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 POP O4 P2 O5 109.500 3.000 POP O4 P2 O6 109.500 3.000 POP O4 P2 O 108.200 3.000 POP O5 P2 O6 109.500 3.000 POP O5 P2 O 109.500 3.000 POP O6 P2 O 109.500 3.000 POP P2 O5 HO5 120.000 3.000 POP P2 O6 HO6 120.000 3.000 POP P2 O P1 120.500 3.000 POP O P1 O1 108.200 3.000 POP O P1 O3 109.500 3.000 POP O P1 O2 109.500 3.000 POP O1 P1 O3 109.500 3.000 POP O1 P1 O2 109.500 3.000 POP O3 P1 O2 109.500 3.000 POP P1 O3 HO3 120.000 3.000 POP P1 O2 HO2 120.000 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 POP var_1 O4 P2 O5 HO5 0.000 20.000 1 POP var_2 O4 P2 O6 HO6 0.000 20.000 1 POP var_3 O4 P2 O P1 57.415 20.000 1 POP var_4 P2 O P1 O2 88.765 20.000 1 POP var_5 O P1 O3 HO3 0.000 20.000 1 POP var_6 O P1 O2 HO2 0.000 20.000 1 # data_comp_B12 # 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 B12 C6M C C 0.000 B12 C6B C CR6 0.000 B12 C5B C CR6 0.000 B12 C5M C C 0.000 B12 C7B C CR16 0.000 B12 H7B H HCR6 0.000 B12 C8B C CR56 0.000 B12 C9B C CR56 0.000 B12 C4B C CR16 0.000 B12 H4B H HCR6 0.000 B12 N3B N NR15 0.000 B12 HN3B H HNR5 0.000 B12 C2B C CR15 0.000 B12 H2B H HCR5 0.000 B12 N1B N NR5 0.000 B12 C1R C C 0.000 B12 O6R O O2 0.000 B12 C4R C C 0.000 B12 C5R C C 0.000 B12 O8R O O 0.000 B12 C2R C C 0.000 B12 O7R O O 0.000 B12 C3R C C 0.000 B12 O2 O O2 0.000 B12 P P P 0.000 B12 O4 O OP 0.000 B12 O5 O OP 0.000 B12 O3 O O2 0.000 B12 C2P C C 0.000 B12 C3P C C 0.000 B12 C1P C C 0.000 B12 N59 N N 0.000 B12 C57 C C 0.000 B12 O58 O O 0.000 B12 C56 C C 0.000 B12 C55 C C 0.000 B12 C17 C C 0.000 B12 C54 C C 0.000 B12 C18 C C 0.000 B12 C60 C C 0.000 B12 C61 C C 0.000 B12 N62 N N 0.000 B12 O63 O O 0.000 B12 C19 C C 0.000 B12 C1 C C 0.000 B12 C2 C C 0.000 B12 C26 C C 0.000 B12 C27 C C 0.000 B12 N29 N N 0.000 B12 O28 O O 0.000 B12 C25 C C 0.000 B12 C20 C C 0.000 B12 N24 N N 0.000 B12 C16 C C 0.000 B12 C15 C C 0.000 B12 C53 C C 0.000 B12 C14 C C 0.000 B12 C13 C C 0.000 B12 C48 C C 0.000 B12 C49 C C 0.000 B12 C50 C C 0.000 B12 N52 N N 0.000 B12 O51 O O 0.000 B12 C12 C C 0.000 B12 C46 C C 0.000 B12 C47 C C 0.000 B12 C11 C C 0.000 B12 N23 N N 0.000 B12 CO CO CO 0.000 B12 C10 C C 0.000 B12 C9 C C 0.000 B12 C8 C C 0.000 B12 C41 C C 0.000 B12 C42 C C 0.000 B12 C43 C C 0.000 B12 N45 N N 0.000 B12 O44 O O 0.000 B12 N22 N N 0.000 B12 C6 C C 0.000 B12 C7 C C 0.000 B12 C37 C C 0.000 B12 C38 C C 0.000 B12 N40 N N 0.000 B12 O39 O O 0.000 B12 C36 C C 0.000 B12 C5 C C 0.000 B12 C35 C C 0.000 B12 C4 C C 0.000 B12 N21 N N 0.000 B12 C3 C C 0.000 B12 C30 C C 0.000 B12 C31 C C 0.000 B12 C32 C C 0.000 B12 O34 O O 0.000 B12 N33 N N 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 B12 C6M n/a C6B START B12 C6B C6M C7B . B12 C5B C6B C5M . B12 C5M C5B . . B12 C7B C6B C8B . B12 H7B C7B . . B12 C8B C7B N1B . B12 C9B C8B N3B . B12 C4B C9B H4B . B12 H4B C4B . . B12 N3B C9B C2B . B12 HN3B N3B . . B12 C2B N3B H2B . B12 H2B C2B . . B12 N1B C8B C1R . B12 C1R N1B C2R . B12 O6R C1R C4R . B12 C4R O6R C5R . B12 C5R C4R O8R . B12 O8R C5R . . B12 C2R C1R C3R . B12 O7R C2R . . B12 C3R C2R O2 . B12 O2 C3R P . B12 P O2 O3 . B12 O4 P . . B12 O5 P . . B12 O3 P C2P . B12 C2P O3 C1P . B12 C3P C2P . . B12 C1P C2P N59 . B12 N59 C1P C57 . B12 C57 N59 C56 . B12 O58 C57 . . B12 C56 C57 C55 . B12 C55 C56 C17 . B12 C17 C55 C18 . B12 C54 C17 . . B12 C18 C17 C19 . B12 C60 C18 C61 . B12 C61 C60 O63 . B12 N62 C61 . . B12 O63 C61 . . B12 C19 C18 N24 . B12 C1 C19 C20 . B12 C2 C1 C25 . B12 C26 C2 C27 . B12 C27 C26 O28 . B12 N29 C27 . . B12 O28 C27 . . B12 C25 C2 . . B12 C20 C1 . . B12 N24 C19 C16 . B12 C16 N24 C15 . B12 C15 C16 C14 . B12 C53 C15 . . B12 C14 C15 C13 . B12 C13 C14 C12 . B12 C48 C13 C49 . B12 C49 C48 C50 . B12 C50 C49 O51 . B12 N52 C50 . . B12 O51 C50 . . B12 C12 C13 C11 . B12 C46 C12 . . B12 C47 C12 . . B12 C11 C12 C10 . B12 N23 C11 CO . B12 CO N23 . . B12 C10 C11 C9 . B12 C9 C10 N22 . B12 C8 C9 C41 . B12 C41 C8 C42 . B12 C42 C41 C43 . B12 C43 C42 O44 . B12 N45 C43 . . B12 O44 C43 . . B12 N22 C9 C6 . B12 C6 N22 C5 . B12 C7 C6 C36 . B12 C37 C7 C38 . B12 C38 C37 O39 . B12 N40 C38 . . B12 O39 C38 . . B12 C36 C7 . . B12 C5 C6 C4 . B12 C35 C5 . . B12 C4 C5 C3 . B12 N21 C4 . . B12 C3 C4 C30 . B12 C30 C3 C31 . B12 C31 C30 C32 . B12 C32 C31 N33 . B12 O34 C32 . . B12 N33 C32 . END B12 CO N21 . ADD B12 CO N22 . ADD B12 CO N24 . ADD B12 N21 C1 . ADD B12 N23 C14 . ADD B12 C2 C3 . ADD B12 C7 C8 . ADD B12 C16 C17 . ADD B12 C3R C4R . ADD B12 N1B C2B . ADD B12 C4B C5B . 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 B12 C6B C6M coval 1.500 0.020 B12 C5B C6B coval 1.390 0.020 B12 C5M C5B coval 1.500 0.020 B12 C7B C6B coval 1.390 0.020 B12 H7B C7B coval 1.090 0.020 B12 C8B C7B coval 1.390 0.020 B12 C9B C8B coval 1.390 0.020 B12 C4B C9B coval 1.390 0.020 B12 C4B C5B coval 1.390 0.020 B12 H4B C4B coval 1.090 0.020 B12 N3B C9B coval 1.350 0.020 B12 HN3B N3B coval 1.040 0.020 B12 C2B N3B coval 1.350 0.020 B12 H2B C2B coval 1.090 0.020 B12 N1B C8B coval 1.375 0.020 B12 N1B C2B coval 1.370 0.020 B12 C1R N1B coval 1.345 0.020 B12 O6R C1R coval 1.410 0.020 B12 C4R O6R coval 1.410 0.020 B12 C5R C4R coval 1.510 0.020 B12 O8R C5R coval 1.410 0.020 B12 C2R C1R coval 1.510 0.020 B12 O7R C2R coval 1.410 0.020 B12 C3R C2R coval 1.510 0.020 B12 C3R C4R coval 1.510 0.020 B12 O2 C3R coval 1.410 0.020 B12 P O2 coval 1.610 0.020 B12 O4 P coval 1.480 0.020 B12 O5 P coval 1.480 0.020 B12 O3 P coval 1.610 0.020 B12 C2P O3 coval 1.410 0.020 B12 C3P C2P coval 1.510 0.020 B12 C1P C2P coval 1.510 0.020 B12 N59 C1P coval 1.410 0.020 B12 C57 N59 coval 1.330 0.020 B12 O58 C57 coval 1.330 0.020 B12 C56 C57 coval 1.390 0.020 B12 C55 C56 coval 1.390 0.020 B12 C17 C55 coval 1.390 0.020 B12 C54 C17 coval 1.390 0.020 B12 C18 C17 coval 1.390 0.020 B12 C60 C18 coval 1.390 0.020 B12 C61 C60 coval 1.390 0.020 B12 N62 C61 coval 1.330 0.020 B12 O63 C61 coval 1.410 0.020 B12 C19 C18 coval 1.390 0.020 B12 C1 C19 coval 1.390 0.020 B12 C2 C1 coval 1.390 0.020 B12 C2 C3 coval 1.390 0.020 B12 C26 C2 coval 1.390 0.020 B12 C27 C26 coval 1.390 0.020 B12 N29 C27 coval 1.330 0.020 B12 O28 C27 coval 1.410 0.020 B12 C25 C2 coval 1.390 0.020 B12 C20 C1 coval 1.390 0.020 B12 N24 C19 coval 1.330 0.020 B12 C16 N24 coval 1.330 0.020 B12 C16 C17 coval 1.390 0.020 B12 C15 C16 coval 1.390 0.020 B12 C53 C15 coval 1.390 0.020 B12 C14 C15 coval 1.390 0.020 B12 C13 C14 coval 1.390 0.020 B12 C48 C13 coval 1.390 0.020 B12 C49 C48 coval 1.390 0.020 B12 C50 C49 coval 1.390 0.020 B12 N52 C50 coval 1.330 0.020 B12 O51 C50 coval 1.410 0.020 B12 C12 C13 coval 1.390 0.020 B12 C46 C12 coval 1.390 0.020 B12 C47 C12 coval 1.390 0.020 B12 C11 C12 coval 1.390 0.020 B12 N23 C11 coval 1.330 0.020 B12 N23 C14 coval 1.330 0.020 B12 CO N23 coval 1.890 0.020 B12 CO N21 coval 1.890 0.020 B12 CO N22 coval 1.890 0.020 B12 CO N24 coval 1.890 0.020 B12 C10 C11 coval 1.390 0.020 B12 C9 C10 coval 1.390 0.020 B12 C8 C9 coval 1.390 0.020 B12 C41 C8 coval 1.390 0.020 B12 C42 C41 coval 1.390 0.020 B12 C43 C42 coval 1.390 0.020 B12 N45 C43 coval 1.330 0.020 B12 O44 C43 coval 1.410 0.020 B12 N22 C9 coval 1.330 0.020 B12 C6 N22 coval 1.330 0.020 B12 C7 C6 coval 1.390 0.020 B12 C7 C8 coval 1.390 0.020 B12 C37 C7 coval 1.390 0.020 B12 C38 C37 coval 1.390 0.020 B12 N40 C38 coval 1.330 0.020 B12 O39 C38 coval 1.410 0.020 B12 C36 C7 coval 1.390 0.020 B12 C5 C6 coval 1.390 0.020 B12 C35 C5 coval 1.390 0.020 B12 C4 C5 coval 1.390 0.020 B12 N21 C4 coval 1.330 0.020 B12 N21 C1 coval 1.330 0.020 B12 C3 C4 coval 1.390 0.020 B12 C30 C3 coval 1.390 0.020 B12 C31 C30 coval 1.390 0.020 B12 C32 C31 coval 1.390 0.020 B12 O34 C32 coval 1.410 0.020 B12 N33 C32 coval 1.330 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 B12 C6M C6B C5B 120.000 3.000 B12 C6M C6B C7B 120.000 3.000 B12 C5B C6B C7B 120.000 3.000 B12 C6B C5B C5M 120.000 3.000 B12 C6B C5B C4B 120.000 3.000 B12 C5M C5B C4B 120.000 3.000 B12 C6B C7B H7B 120.000 3.000 B12 C6B C7B C8B 120.000 3.000 B12 H7B C7B C8B 120.000 3.000 B12 C7B C8B C9B 120.000 3.000 B12 C7B C8B N1B 132.000 3.000 B12 C9B C8B N1B 108.000 3.000 B12 C8B C9B C4B 120.000 3.000 B12 C8B C9B N3B 108.000 3.000 B12 C4B C9B N3B 132.000 3.000 B12 C9B C4B H4B 120.000 3.000 B12 C9B C4B C5B 120.000 3.000 B12 H4B C4B C5B 120.000 3.000 B12 C9B N3B HN3B 126.000 3.000 B12 C9B N3B C2B 108.000 3.000 B12 HN3B N3B C2B 126.000 3.000 B12 N3B C2B H2B 126.000 3.000 B12 N3B C2B N1B 108.000 3.000 B12 H2B C2B N1B 126.000 3.000 B12 C8B N1B C1R 120.000 3.000 B12 C8B N1B C2B 108.000 3.000 B12 C1R N1B C2B 120.000 3.000 B12 N1B C1R O6R 108.000 3.000 B12 N1B C1R C2R 111.000 3.000 B12 O6R C1R C2R 108.000 3.000 B12 C1R O6R C4R 111.800 3.000 B12 O6R C4R C5R 111.000 3.000 B12 O6R C4R C3R 108.000 3.000 B12 C5R C4R C3R 111.000 3.000 B12 C4R C5R O8R 108.000 3.000 B12 C1R C2R O7R 111.000 3.000 B12 C1R C2R C3R 108.000 3.000 B12 O7R C2R C3R 111.000 3.000 B12 C2R C3R O2 111.000 3.000 B12 C2R C3R C4R 108.000 3.000 B12 O2 C3R C4R 108.000 3.000 B12 C3R O2 P 120.000 3.000 B12 O2 P O4 108.200 3.000 B12 O2 P O5 108.200 3.000 B12 O2 P O3 102.600 3.000 B12 O4 P O5 119.900 3.000 B12 O4 P O3 108.200 3.000 B12 O5 P O3 108.200 3.000 B12 P O3 C2P 120.000 3.000 B12 O3 C2P C3P 120.000 3.000 B12 O3 C2P C1P 120.000 3.000 B12 C3P C2P C1P 120.000 3.000 B12 C2P C1P N59 116.500 3.000 B12 C1P N59 C57 120.000 3.000 B12 N59 C57 O58 123.000 3.000 B12 N59 C57 C56 116.500 3.000 B12 O58 C57 C56 120.500 3.000 B12 C57 C56 C55 120.000 3.000 B12 C56 C55 C17 120.000 3.000 B12 C55 C17 C54 120.000 3.000 B12 C55 C17 C18 120.000 3.000 B12 C55 C17 C16 120.000 3.000 B12 C54 C17 C18 120.000 3.000 B12 C54 C17 C16 120.000 3.000 B12 C18 C17 C16 120.000 3.000 B12 C17 C18 C60 120.000 3.000 B12 C17 C18 C19 120.000 3.000 B12 C60 C18 C19 120.000 3.000 B12 C18 C60 C61 120.000 3.000 B12 C60 C61 N62 116.500 3.000 B12 C60 C61 O63 120.500 3.000 B12 N62 C61 O63 123.000 3.000 B12 C18 C19 C1 120.000 3.000 B12 C18 C19 N24 116.500 3.000 B12 C1 C19 N24 116.500 3.000 B12 C19 C1 C2 120.000 3.000 B12 C19 C1 C20 120.000 3.000 B12 C19 C1 N21 116.500 3.000 B12 C2 C1 C20 120.000 3.000 B12 C2 C1 N21 116.500 3.000 B12 C20 C1 N21 116.500 3.000 B12 C1 C2 C26 120.000 3.000 B12 C1 C2 C25 120.000 3.000 B12 C1 C2 C3 120.000 3.000 B12 C26 C2 C25 120.000 3.000 B12 C26 C2 C3 120.000 3.000 B12 C25 C2 C3 120.000 3.000 B12 C2 C26 C27 120.000 3.000 B12 C26 C27 N29 116.500 3.000 B12 C26 C27 O28 120.500 3.000 B12 N29 C27 O28 123.000 3.000 B12 C19 N24 C16 120.000 3.000 B12 C19 N24 CO 120.000 3.000 B12 C16 N24 CO 120.000 3.000 B12 N24 C16 C15 116.500 3.000 B12 N24 C16 C17 116.500 3.000 B12 C15 C16 C17 120.000 3.000 B12 C16 C15 C53 120.000 3.000 B12 C16 C15 C14 120.000 3.000 B12 C53 C15 C14 120.000 3.000 B12 C15 C14 C13 120.000 3.000 B12 C15 C14 N23 116.500 3.000 B12 C13 C14 N23 116.500 3.000 B12 C14 C13 C48 120.000 3.000 B12 C14 C13 C12 120.000 3.000 B12 C48 C13 C12 120.000 3.000 B12 C13 C48 C49 120.000 3.000 B12 C48 C49 C50 120.000 3.000 B12 C49 C50 N52 116.500 3.000 B12 C49 C50 O51 120.500 3.000 B12 N52 C50 O51 123.000 3.000 B12 C13 C12 C46 120.000 3.000 B12 C13 C12 C47 120.000 3.000 B12 C13 C12 C11 120.000 3.000 B12 C46 C12 C47 120.000 3.000 B12 C46 C12 C11 120.000 3.000 B12 C47 C12 C11 120.000 3.000 B12 C12 C11 N23 116.500 3.000 B12 C12 C11 C10 120.000 3.000 B12 N23 C11 C10 116.500 3.000 B12 C11 N23 CO 120.000 3.000 B12 C11 N23 C14 120.000 3.000 B12 CO N23 C14 120.000 3.000 B12 N23 CO N21 180.000 3.000 B12 N23 CO N22 90.000 3.000 B12 N23 CO N24 90.000 3.000 B12 N21 CO N22 90.000 3.000 B12 N21 CO N24 90.000 3.000 B12 N22 CO N24 180.000 3.000 B12 C11 C10 C9 120.000 3.000 B12 C10 C9 C8 120.000 3.000 B12 C10 C9 N22 116.500 3.000 B12 C8 C9 N22 116.500 3.000 B12 C9 C8 C41 120.000 3.000 B12 C9 C8 C7 120.000 3.000 B12 C41 C8 C7 120.000 3.000 B12 C8 C41 C42 120.000 3.000 B12 C41 C42 C43 120.000 3.000 B12 C42 C43 N45 116.500 3.000 B12 C42 C43 O44 120.500 3.000 B12 N45 C43 O44 123.000 3.000 B12 C9 N22 C6 120.000 3.000 B12 C9 N22 CO 120.000 3.000 B12 C6 N22 CO 120.000 3.000 B12 N22 C6 C7 116.500 3.000 B12 N22 C6 C5 116.500 3.000 B12 C7 C6 C5 120.000 3.000 B12 C6 C7 C37 120.000 3.000 B12 C6 C7 C36 120.000 3.000 B12 C6 C7 C8 120.000 3.000 B12 C37 C7 C36 120.000 3.000 B12 C37 C7 C8 120.000 3.000 B12 C36 C7 C8 120.000 3.000 B12 C7 C37 C38 120.000 3.000 B12 C37 C38 N40 116.500 3.000 B12 C37 C38 O39 120.500 3.000 B12 N40 C38 O39 123.000 3.000 B12 C6 C5 C35 120.000 3.000 B12 C6 C5 C4 120.000 3.000 B12 C35 C5 C4 120.000 3.000 B12 C5 C4 N21 116.500 3.000 B12 C5 C4 C3 120.000 3.000 B12 N21 C4 C3 116.500 3.000 B12 C4 N21 CO 120.000 3.000 B12 C4 N21 C1 120.000 3.000 B12 CO N21 C1 120.000 3.000 B12 C4 C3 C30 120.000 3.000 B12 C4 C3 C2 120.000 3.000 B12 C30 C3 C2 120.000 3.000 B12 C3 C30 C31 120.000 3.000 B12 C30 C31 C32 120.000 3.000 B12 C31 C32 O34 120.500 3.000 B12 C31 C32 N33 116.500 3.000 B12 O34 C32 N33 123.000 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 B12 CONST_1 C6M C6B C5B C5M 0.000 0.000 0 B12 CONST_2 C6M C6B C5B C4B 180.000 0.000 0 B12 CONST_3 C6M C6B C7B C8B 180.000 0.000 0 B12 CONST_4 C6B C7B C8B N1B 180.000 0.000 0 B12 CONST_5 C7B C8B C9B N3B 180.000 0.000 0 B12 CONST_6 C8B C9B C4B C5B 0.000 0.000 0 B12 CONST_7 C8B C9B N3B C2B 0.000 0.000 0 B12 CONST_8 C9B N3B C2B N1B 0.000 0.000 0 B12 CONST_9 C7B C8B N1B C1R 0.000 0.000 0 B12 CONST_10 C7B C8B N1B C2B 180.000 0.000 0 B12 var_1 C8B N1B C1R C2R 177.850 20.000 1 B12 var_2 N1B C1R O6R C4R 84.870 20.000 1 B12 var_3 C1R O6R C4R C5R 143.594 20.000 1 B12 var_4 C1R O6R C4R C3R 20.962 20.000 1 B12 var_5 O6R C4R C5R O8R -66.104 20.000 1 B12 var_6 N1B C1R C2R C3R -76.994 20.000 1 B12 var_7 C1R C2R C3R O2 91.997 20.000 1 B12 var_8 C1R C2R C3R C4R -23.734 20.000 1 B12 var_9 C2R C3R O2 P 97.391 20.000 1 B12 var_10 C3R O2 P O3 55.852 20.000 1 B12 var_11 O2 P O3 C2P 93.415 20.000 1 B12 var_12 P O3 C2P C1P 131.437 20.000 1 B12 var_13 O3 C2P C1P N59 -48.466 20.000 1 B12 CONST_11 C2P C1P N59 C57 0.000 0.000 0 B12 CONST_12 C1P N59 C57 C56 180.000 0.000 0 B12 var_14 N59 C57 C56 C55 77.512 20.000 1 B12 var_15 C57 C56 C55 C17 151.985 20.000 1 B12 var_16 C56 C55 C17 C18 73.856 20.000 1 B12 var_17 C56 C55 C17 C16 -64.132 20.000 1 B12 var_18 C55 C17 C18 C19 -162.672 20.000 1 B12 var_19 C17 C18 C60 C61 -72.320 20.000 1 B12 var_20 C18 C60 C61 O63 -50.474 20.000 1 B12 var_21 C17 C18 C19 N24 18.203 20.000 1 B12 var_22 C18 C19 C1 C20 -40.001 20.000 1 B12 var_23 C18 C19 C1 N21 -159.501 20.000 1 B12 var_24 C19 C1 C2 C25 -96.800 20.000 1 B12 var_25 C19 C1 C2 C3 144.827 20.000 1 B12 var_26 C1 C2 C26 C27 164.468 20.000 1 B12 var_27 C2 C26 C27 O28 -90.242 20.000 1 B12 CONST_13 C18 C19 N24 C16 0.000 0.000 0 B12 CONST_14 C18 C19 N24 CO 180.000 0.000 0 B12 CONST_15 C19 N24 C16 C15 180.000 0.000 0 B12 CONST_16 C19 N24 C16 C17 0.000 0.000 0 B12 var_28 N24 C16 C15 C14 -0.311 20.000 1 B12 var_29 C16 C15 C14 C13 -178.995 20.000 1 B12 var_30 C16 C15 C14 N23 0.059 20.000 1 B12 var_31 C15 C14 C13 C12 -158.826 20.000 1 B12 var_32 C14 C13 C48 C49 -158.821 20.000 1 B12 var_33 C13 C48 C49 C50 170.240 20.000 1 B12 var_34 C48 C49 C50 O51 -44.509 20.000 1 B12 var_35 C14 C13 C12 C11 -24.128 20.000 1 B12 var_36 C13 C12 C11 C10 -160.860 20.000 1 B12 CONST_17 C12 C11 N23 CO 180.000 0.000 0 B12 CONST_18 C12 C11 N23 C14 0.000 0.000 0 B12 var_37 C11 N23 CO N21 -156.690 20.000 1 B12 var_38 C11 N23 CO N22 5.552 20.000 1 B12 var_39 C11 N23 CO N24 -166.569 20.000 1 B12 var_40 C12 C11 C10 C9 -178.450 20.000 1 B12 var_41 C11 C10 C9 N22 -0.115 20.000 1 B12 var_42 C10 C9 C8 C41 66.177 20.000 1 B12 var_43 C10 C9 C8 C7 -176.126 20.000 1 B12 var_44 C9 C8 C41 C42 26.146 20.000 1 B12 var_45 C8 C41 C42 C43 163.424 20.000 1 B12 var_46 C41 C42 C43 O44 -115.624 20.000 1 B12 CONST_19 C10 C9 N22 C6 180.000 0.000 0 B12 CONST_20 C10 C9 N22 CO 0.000 0.000 0 B12 CONST_21 C9 N22 C6 C5 180.000 0.000 0 B12 var_47 N22 C6 C7 C36 122.003 20.000 1 B12 var_48 N22 C6 C7 C8 -4.911 20.000 1 B12 var_49 C6 C7 C37 C38 -168.305 20.000 1 B12 var_50 C7 C37 C38 O39 -57.286 20.000 1 B12 var_51 N22 C6 C5 C4 -0.079 20.000 1 B12 var_52 C6 C5 C4 C3 179.411 20.000 1 B12 CONST_22 C5 C4 N21 CO 0.000 0.000 0 B12 CONST_23 C5 C4 N21 C1 180.000 0.000 0 B12 var_53 C5 C4 C3 C30 68.877 20.000 1 B12 var_54 C5 C4 C3 C2 -163.746 20.000 1 B12 var_55 C4 C3 C30 C31 -139.062 20.000 1 B12 var_56 C3 C30 C31 C32 -154.546 20.000 1 B12 var_57 C30 C31 C32 N33 -8.228 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 B12 chir_01 C3R O2 C2R C4R negativ B12 chir_02 C2R C3R O7R C1R negativ B12 chir_03 C1R C2R O6R N1B positiv B12 chir_04 C4R C3R O6R C5R 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 B12 plan-1 C27 0.020 B12 plan-1 C26 0.020 B12 plan-1 O28 0.020 B12 plan-1 N29 0.020 B12 plan-2 C32 0.020 B12 plan-2 C31 0.020 B12 plan-2 O34 0.020 B12 plan-2 N33 0.020 B12 plan-3 C4 0.020 B12 plan-3 N21 0.020 B12 plan-3 C3 0.020 B12 plan-3 C5 0.020 B12 plan-4 C5 0.020 B12 plan-4 C4 0.020 B12 plan-4 C35 0.020 B12 plan-4 C6 0.020 B12 plan-5 C6 0.020 B12 plan-5 N22 0.020 B12 plan-5 C5 0.020 B12 plan-5 C7 0.020 B12 plan-6 C38 0.020 B12 plan-6 C37 0.020 B12 plan-6 O39 0.020 B12 plan-6 N40 0.020 B12 plan-7 C43 0.020 B12 plan-7 C42 0.020 B12 plan-7 O44 0.020 B12 plan-7 N45 0.020 B12 plan-8 C9 0.020 B12 plan-8 N22 0.020 B12 plan-8 C8 0.020 B12 plan-8 C10 0.020 B12 plan-9 C11 0.020 B12 plan-9 N23 0.020 B12 plan-9 C10 0.020 B12 plan-9 C12 0.020 B12 plan-10 C50 0.020 B12 plan-10 C49 0.020 B12 plan-10 O51 0.020 B12 plan-10 N52 0.020 B12 plan-11 C14 0.020 B12 plan-11 N23 0.020 B12 plan-11 C13 0.020 B12 plan-11 C15 0.020 B12 plan-12 C15 0.020 B12 plan-12 C14 0.020 B12 plan-12 C53 0.020 B12 plan-12 C16 0.020 B12 plan-13 N1B 0.020 B12 plan-13 C2B 0.020 B12 plan-13 C4B 0.020 B12 plan-13 C7B 0.020 B12 plan-13 C1R 0.020 B12 plan-13 N3B 0.020 B12 plan-13 C5B 0.020 B12 plan-13 C8B 0.020 B12 plan-13 C9B 0.020 B12 plan-13 C6B 0.020 B12 plan-14 C16 0.020 B12 plan-14 C17 0.020 B12 plan-14 N24 0.020 B12 plan-14 C15 0.020 B12 plan-15 O58 0.020 B12 plan-15 N59 0.020 B12 plan-15 C57 0.020 B12 plan-15 C56 0.020 B12 plan-16 C60 0.020 B12 plan-16 O63 0.020 B12 plan-16 C61 0.020 B12 plan-16 N62 0.020 # ------------------------------------------------------ # ------------------------------------------------------