# 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 . # 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