# 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 HEC . 'heme-C ' non-polymer 75 43 . # data_comp_HEC # 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 HEC CHA C CR1H 0.030 HEC HHA H HCR1 0.010 HEC C1A C CR5 0.030 HEC C2A C CR5 -0.020 HEC CAA C CH2 -0.010 HEC HAA1 H HCH2 0.025 HEC HAA2 H HCH2 0.025 HEC CBA C CH2 -0.020 HEC HBA1 H HCH2 0.000 HEC HBA2 H HCH2 0.000 HEC CGA C C 0.300 HEC O1A O OC -0.210 HEC O2A O OC -0.210 HEC C3A C CR5 0.020 HEC CMA C CH3 -0.100 HEC HMA1 H HCH3 0.020 HEC HMA2 H HCH3 0.020 HEC HMA3 H HCH3 0.020 HEC C4A C CR5 0.020 HEC NA N NPA -0.180 HEC CHB C CR1H 0.030 HEC HHB H HCR1 0.010 HEC C1B C CR5 0.030 HEC C2B C CR5 0.020 HEC CMB C CH3 -0.100 HEC HMB1 H HCH3 0.020 HEC HMB2 H HCH3 0.020 HEC HMB3 H HCH3 0.020 HEC C3B C CR5 -0.050 HEC CAB C CH2 0.020 HEC HAB H HC1 0.010 HEC CBB C CH3 -0.060 HEC HBB1 H HCH3 0.010 HEC HBB2 H HCH3 0.010 HEC HBB3 H HCH3 0.010 HEC C4B C CR5 0.020 HEC NB N NPB -0.180 HEC CHC C CR1H 0.030 HEC HHC H HCR1 0.010 HEC C1C C CR5 0.030 HEC C2C C CR5 0.020 HEC CMC C CH3 -0.100 HEC HMC1 H HCH3 0.020 HEC HMC2 H HCH3 0.020 HEC HMC3 H HCH3 0.020 HEC C3C C CR5 -0.050 HEC CAC C CH2 0.020 HEC HAC H HCH2 0.010 HEC CBC C CH3 -0.060 HEC HBC1 H HCH3 0.010 HEC HBC2 H HCH3 0.010 HEC HBC3 H HCH3 0.010 HEC C4C C CR5 0.020 HEC NC N NPA -0.180 HEC CHD C CR1H 0.030 HEC HHD H HCR1 0.010 HEC C1D C CR5 0.030 HEC C2D C CR5 0.020 HEC CMD C CH3 -0.100 HEC HMD1 H HCH3 0.020 HEC HMD2 H HCH3 0.020 HEC HMD3 H HCH3 0.020 HEC C3D C CR5 -0.020 HEC CAD C CH2 -0.010 HEC HAD1 H HCH2 0.025 HEC HAD2 H HCH2 0.025 HEC CBD C CH2 -0.020 HEC HBD1 H HCH2 0.000 HEC HBD2 H HCH2 0.000 HEC CGD C C 0.300 HEC O1D O OC -0.210 HEC O2D O OC -0.210 HEC C4D C CR5 0.020 HEC ND N NPB -0.180 HEC FE FE FE 0.240 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 HEC CHA n/a C1A START HEC HHA CHA . . HEC C1A CHA C2A . HEC C2A C1A C3A . HEC CAA C2A CBA . HEC HAA1 CAA . . HEC HAA2 CAA . . HEC CBA CAA CGA . HEC HBA1 CBA . . HEC HBA2 CBA . . HEC CGA CBA O2A . HEC O1A CGA . . HEC O2A CGA . . HEC C3A C2A C4A . HEC CMA C3A HMA3 . HEC HMA1 CMA . . HEC HMA2 CMA . . HEC HMA3 CMA . . HEC C4A C3A CHB . HEC NA C4A . . HEC CHB C4A C1B . HEC HHB CHB . . HEC C1B CHB C2B . HEC C2B C1B C3B . HEC CMB C2B HMB3 . HEC HMB1 CMB . . HEC HMB2 CMB . . HEC HMB3 CMB . . HEC C3B C2B C4B . HEC CAB C3B CBB . HEC HAB CAB . . HEC CBB CAB HBB3 . HEC HBB1 CBB . . HEC HBB2 CBB . . HEC HBB3 CBB . . HEC C4B C3B CHC . HEC NB C4B . . HEC CHC C4B C1C . HEC HHC CHC . . HEC C1C CHC C2C . HEC C2C C1C C3C . HEC CMC C2C HMC3 . HEC HMC1 CMC . . HEC HMC2 CMC . . HEC HMC3 CMC . . HEC C3C C2C C4C . HEC CAC C3C CBC . HEC HAC CAC . . HEC CBC CAC HBC3 . HEC HBC1 CBC . . HEC HBC2 CBC . . HEC HBC3 CBC . . HEC C4C C3C CHD . HEC NC C4C . . HEC CHD C4C C1D . HEC HHD CHD . . HEC C1D CHD C2D . HEC C2D C1D C3D . HEC CMD C2D HMD3 . HEC HMD1 CMD . . HEC HMD2 CMD . . HEC HMD3 CMD . . HEC C3D C2D C4D . HEC CAD C3D CBD . HEC HAD1 CAD . . HEC HAD2 CAD . . HEC CBD CAD CGD . HEC HBD1 CBD . . HEC HBD2 CBD . . HEC CGD CBD O2D . HEC O1D CGD . . HEC O2D CGD . . HEC C4D C3D ND . HEC ND C4D FE . HEC FE ND . END HEC C4D CHA . ADD HEC C1A NA . ADD HEC C1B NB . ADD HEC C1C NC . ADD HEC C1D ND . ADD HEC FE NA . ADD HEC FE NB . ADD HEC FE NC . 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 HEC CHA C1A coval 1.378 0.020 HEC CHA HHA coval 0.980 0.020 HEC C1A C2A coval 1.449 0.020 HEC C1A NA coval 1.384 0.020 HEC C2A CAA coval 1.544 0.020 HEC C2A C3A coval 1.334 0.020 HEC CAA CBA coval 1.525 0.020 HEC CAA HAA1 coval 0.970 0.020 HEC CAA HAA2 coval 0.970 0.020 HEC CBA CGA coval 1.506 0.020 HEC CBA HBA1 coval 0.970 0.020 HEC CBA HBA2 coval 0.970 0.020 HEC CGA O1A coval 1.258 0.020 HEC CGA O2A coval 1.258 0.020 HEC C3A CMA coval 1.544 0.020 HEC C3A C4A coval 1.449 0.020 HEC CMA HMA1 coval 0.980 0.020 HEC CMA HMA2 coval 0.980 0.020 HEC CMA HMA3 coval 0.980 0.020 HEC C4A NA coval 1.384 0.020 HEC C4A CHB coval 1.378 0.020 HEC CHB C1B coval 1.378 0.020 HEC CHB HHB coval 0.980 0.020 HEC C1B C2B coval 1.449 0.020 HEC C1B NB coval 1.384 0.020 HEC C2B CMB coval 1.544 0.020 HEC C2B C3B coval 1.334 0.020 HEC CMB HMB1 coval 0.970 0.020 HEC CMB HMB2 coval 0.970 0.020 HEC CMB HMB3 coval 0.970 0.020 HEC C3B CAB coval 1.544 0.020 HEC C3B C4B coval 1.449 0.020 HEC CAB CBB coval 1.337 0.020 HEC CAB HAB coval 0.960 0.020 HEC CBB HBB1 coval 0.970 0.020 HEC CBB HBB2 coval 0.970 0.020 HEC CBB HBB3 coval 0.970 0.020 HEC C4B NB coval 1.384 0.020 HEC C4B CHC coval 1.378 0.020 HEC CHC C1C coval 1.378 0.020 HEC CHC HHC coval 0.980 0.020 HEC C1C C2C coval 1.449 0.020 HEC C1C NC coval 1.384 0.020 HEC C2C CMC coval 1.544 0.020 HEC C2C C3C coval 1.334 0.020 HEC CMC HMC1 coval 0.970 0.020 HEC CMC HMC2 coval 0.970 0.020 HEC CMC HMC3 coval 0.970 0.020 HEC C3C CAC coval 1.544 0.020 HEC C3C C4C coval 1.449 0.020 HEC CAC CBC coval 1.337 0.020 HEC CAC HAC coval 0.960 0.020 HEC CBC HBC1 coval 0.970 0.020 HEC CBC HBC2 coval 0.970 0.020 HEC CBC HBC3 coval 0.970 0.020 HEC C4C NC coval 1.384 0.020 HEC C4C CHD coval 1.378 0.020 HEC CHD HHD coval 0.980 0.020 HEC C3D C2D coval 1.544 0.020 HEC C2D CMD coval 1.544 0.020 HEC C2D C1D coval 1.449 0.020 HEC CMD HMD1 coval 0.980 0.020 HEC CMD HMD2 coval 0.980 0.020 HEC CMD HMD3 coval 0.980 0.020 HEC C1D ND coval 1.384 0.020 HEC C1D CHD coval 1.378 0.020 HEC CHA C4D coval 1.378 0.020 HEC C4D C3D coval 1.449 0.020 HEC C4D ND coval 1.384 0.020 HEC C3D CAD coval 1.544 0.020 HEC CAD CBD coval 1.525 0.020 HEC CAD HAD1 coval 0.970 0.020 HEC CAD HAD2 coval 0.970 0.020 HEC CBD CGD coval 1.506 0.020 HEC CBD HBD1 coval 0.970 0.020 HEC CBD HBD2 coval 0.970 0.020 HEC CGD O1D coval 1.258 0.020 HEC CGD O2D coval 1.258 0.020 HEC FE NA metal 2.080 0.070 HEC FE NB metal 2.080 0.070 HEC FE NC metal 2.080 0.070 HEC FE ND metal 2.080 0.070 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 HEC C4D CHA C1A 126.000 3.000 HEC HHA CHA C1A 117.000 3.000 HEC HHA CHA C4D 117.000 3.000 HEC CHA C1A C2A 126.000 3.000 HEC CHA C1A NA 126.000 3.000 HEC C2A C1A NA 108.000 3.000 HEC CHA C4D C3D 126.000 3.000 HEC CHA C4D ND 126.000 3.000 HEC C3D C4D ND 108.000 3.000 HEC C1A C2A CAA 126.000 3.000 HEC CAA C2A C3A 126.000 3.000 HEC C1A C2A C3A 108.000 3.000 HEC C4D C3D CAD 126.000 3.000 HEC CAD C3D C2D 126.000 3.000 HEC C4D C3D C2D 108.000 3.000 HEC C2A CAA CBA 109.500 3.000 HEC C2A CAA HAA1 109.500 3.000 HEC C2A CAA HAA2 109.500 3.000 HEC CBA CAA HAA1 109.500 3.000 HEC CBA CAA HAA2 109.500 3.000 HEC HAA1 CAA HAA2 109.500 3.000 HEC C3D CAD CBD 109.500 3.000 HEC C3D CAD HAD1 109.500 3.000 HEC C3D CAD HAD2 109.500 3.000 HEC CBD CAD HAD1 109.500 3.000 HEC CBD CAD HAD2 109.500 3.000 HEC HAD1 CAD HAD2 109.500 3.000 HEC CAA CBA CGA 109.500 3.000 HEC CAA CBA HBA1 109.500 3.000 HEC CAA CBA HBA2 109.500 3.000 HEC CGA CBA HBA1 109.500 3.000 HEC CGA CBA HBA2 109.500 3.000 HEC HBA1 CBA HBA2 109.500 3.000 HEC CAD CBD CGD 109.500 3.000 HEC CAD CBD HBD1 109.500 3.000 HEC CAD CBD HBD2 109.500 3.000 HEC CGD CBD HBD1 109.500 3.000 HEC CGD CBD HBD2 109.500 3.000 HEC HBD1 CBD HBD2 109.500 3.000 HEC CBA CGA O1A 118.500 3.000 HEC CBA CGA O2A 118.500 3.000 HEC O1A CGA O2A 123.000 3.000 HEC CBD CGD O1D 118.500 3.000 HEC CBD CGD O2D 118.500 3.000 HEC O1D CGD O2D 123.000 3.000 HEC C2A C3A CMA 126.000 3.000 HEC C2A C3A C4A 108.000 3.000 HEC C4A C3A CMA 126.000 3.000 HEC C3D C2D CMD 126.000 3.000 HEC C3D C2D C1D 108.000 3.000 HEC C1D C2D CMD 126.000 3.000 HEC C3A CMA HMA1 109.500 3.000 HEC C3A CMA HMA2 109.500 3.000 HEC C3A CMA HMA3 109.500 3.000 HEC HMA1 CMA HMA2 109.500 3.000 HEC HMA1 CMA HMA3 109.500 3.000 HEC HMA2 CMA HMA3 109.500 3.000 HEC C2D CMD HMD1 109.500 3.000 HEC C2D CMD HMD2 109.500 3.000 HEC C2D CMD HMD3 109.500 3.000 HEC HMD1 CMD HMD2 109.500 3.000 HEC HMD1 CMD HMD3 109.500 3.000 HEC HMD2 CMD HMD3 109.500 3.000 HEC C3A C4A CHB 126.000 3.000 HEC C3A C4A NA 108.000 3.000 HEC NA C4A CHB 126.000 3.000 HEC C2D C1D CHD 126.000 3.000 HEC C2D C1D ND 108.000 3.000 HEC ND C1D CHD 126.000 3.000 HEC C1A NA C4A 108.000 3.000 HEC C1A NA FE 126.000 10.000 HEC FE NA C4A 126.000 10.000 HEC C4D ND C1D 108.000 3.000 HEC C4D ND FE 126.000 10.000 HEC FE ND C1D 126.000 10.000 HEC C4A CHB C1B 126.000 3.000 HEC HHB CHB C1B 117.000 3.000 HEC HHB CHB C4A 117.000 3.000 HEC C4C CHD C1D 126.000 3.000 HEC HHD CHD C1D 117.000 3.000 HEC HHD CHD C4C 117.000 3.000 HEC CHB C1B C2B 126.000 3.000 HEC CHB C1B NB 126.000 3.000 HEC C2B C1B NB 108.000 3.000 HEC CHC C1C C2C 126.000 3.000 HEC CHC C1C NC 126.000 3.000 HEC C2C C1C NC 108.000 3.000 HEC C1B C2B CMB 126.000 3.000 HEC CMB C2B C3B 126.000 3.000 HEC C1B C2B C3B 108.000 3.000 HEC C1C C2C CMC 126.000 3.000 HEC CMC C2C C3C 126.000 3.000 HEC C1C C2C C3C 108.000 3.000 HEC C2B CMB HMB1 109.500 3.000 HEC C2B CMB HMB2 109.500 3.000 HEC C2B CMB HMB3 109.500 3.000 HEC HMB1 CMB HMB2 109.500 3.000 HEC HMB1 CMB HMB3 109.500 3.000 HEC HMB2 CMB HMB3 109.500 3.000 HEC C2C CMC HMC1 109.500 3.000 HEC C2C CMC HMC2 109.500 3.000 HEC C2C CMC HMC3 109.500 3.000 HEC HMC1 CMC HMC2 109.500 3.000 HEC HMC1 CMC HMC3 109.500 3.000 HEC HMC2 CMC HMC3 109.500 3.000 HEC C2B C3B CAB 126.000 3.000 HEC C4B C3B CAB 126.000 3.000 HEC C4B C3B C2B 108.000 3.000 HEC C2C C3C CAC 126.000 3.000 HEC C4C C3C CAC 126.000 3.000 HEC C4C C3C C2C 108.000 3.000 HEC C3B CAB CBB 109.000 3.000 HEC C3B CAB HAB 109.000 3.000 HEC HAB CAB CBB 109.000 3.000 HEC CAB CBB HBB1 109.000 3.000 HEC CAB CBB HBB2 109.000 3.000 HEC CAB CBB HBB3 109.000 3.000 HEC HBB1 CBB HBB2 109.000 3.000 HEC HBB1 CBB HBB3 109.000 3.000 HEC HBB2 CBB HBB3 109.000 3.000 HEC C3C CAC CBC 109.000 3.000 HEC C3C CAC HAC 109.000 3.000 HEC HAC CAC CBC 109.000 3.000 HEC CAC CBC HBC1 109.000 3.000 HEC CAC CBC HBC2 109.000 3.000 HEC CAC CBC HBC3 109.000 3.000 HEC HBC1 CBC HBC2 109.000 3.000 HEC HBC1 CBC HBC3 109.000 3.000 HEC HBC2 CBC HBC3 109.000 3.000 HEC C3B C4B CHC 126.000 3.000 HEC CHC C4B NB 126.000 3.000 HEC NB C4B C3B 108.000 3.000 HEC C3C C4C CHD 126.000 3.000 HEC CHD C4C NC 126.000 3.000 HEC NC C4C C3C 108.000 3.000 HEC C4B NB C1B 108.000 3.000 HEC C4B NB FE 126.000 10.000 HEC FE NB C1B 126.000 10.000 HEC C4C NC C1C 108.000 3.000 HEC C4C NC FE 126.000 10.000 HEC FE NC C1C 126.000 10.000 HEC C4B CHC C1C 126.000 3.000 HEC HHC CHC C1C 117.000 3.000 HEC HHC CHC C4B 117.000 3.000 HEC NA FE NB 90.000 10.000 HEC NA FE ND 90.000 10.000 HEC NB FE NC 90.000 10.000 HEC NC FE ND 90.000 10.000 HEC NB FE ND 180.000 10.000 HEC NA FE NC 180.000 10.000 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 HEC CONST_01 CHA C1A C2A C3A 180.000 0.000 0 HEC chi1 C1A C2A CAA CBA 180.000 20.000 2 HEC chi2 C2A CAA CBA CGA 180.000 20.000 2 HEC chi3 CAA CBA CGA O2A 180.000 20.000 2 HEC CONST_02 C1A C2A C3A C4A 0.000 0.000 0 HEC hh1 C2A C3A CMA HMA3 0.000 20.000 3 HEC CONST_03 C2A C3A C4A CHB 180.000 0.000 0 HEC CONST_04 C3A C4A CHB C1B 180.000 0.000 0 HEC CONST_05 C4A CHB C1B C2B 180.000 0.000 0 HEC CONST_06 CHB C1B C2B C3B 180.000 0.000 0 HEC hh2 C1B C2B CMB HMB3 0.000 20.000 3 HEC CONST_07 C1B C2B C3B C4B 0.000 0.000 0 HEC chi4 C2B C3B CAB CBB 180.000 10.000 2 HEC hh3 C3B CAB CBB HBB2 0.000 20.000 2 HEC CONST_08 C2B C3B C4B CHC 180.000 0.000 0 HEC CONST_09 C3B C4B CHC C1C 180.000 0.000 0 HEC CONST_10 C4B CHC C1C C2C 180.000 0.000 0 HEC CONST_11 CHC C1C C2C C3C 180.000 0.000 0 HEC hh4 C1C C2C CMC HMC3 0.000 20.000 3 HEC CONST_12 C1C C2C C3C C4C 0.000 0.000 0 HEC chi5 C2C C3C CAC CBC 180.000 10.000 2 HEC hh5 C3C CAC CBC HBC2 0.000 20.000 2 HEC CONST_13 C2C C3C C4C CHD 180.000 0.000 0 HEC CONST_14 C3C C4C CHD C1D 180.000 0.000 0 HEC CONST_15 C4C CHD C1D C2D 180.000 0.000 0 HEC CONST_16 CHD C1D C2D C3D 180.000 0.000 0 HEC hh6 C1D C2D CMD HMD3 0.000 20.000 3 HEC CONST_17 C1D C2D C3D C4D 0.000 0.000 0 HEC chi6 C2D C3D CAD CBD 180.000 20.000 2 HEC chi7 C3D CAD CBD CGD 180.000 20.000 2 HEC chi8 CAD CBD CGD O2D 180.000 20.000 2 HEC CONST_18 C2D C3D C4D ND 0.000 0.000 0 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 HEC A C1A 0.020 HEC A NA 0.020 HEC A C4A 0.020 HEC A C3A 0.020 HEC A CMA 0.020 HEC A C2A 0.020 HEC A CAA 0.020 HEC A CHA 0.020 HEC A CHB 0.020 HEC B C1B 0.020 HEC B NB 0.020 HEC B C4B 0.020 HEC B C3B 0.020 HEC B CMB 0.020 HEC B C2B 0.020 HEC B CAB 0.020 HEC B CHB 0.020 HEC B CHC 0.020 HEC C C1C 0.020 HEC C NC 0.020 HEC C C4C 0.020 HEC C C3C 0.020 HEC C CMC 0.020 HEC C C2B 0.020 HEC C CAC 0.020 HEC C CHC 0.020 HEC C CHD 0.020 HEC D C1D 0.020 HEC D ND 0.020 HEC D C4D 0.020 HEC D C3D 0.020 HEC D CMD 0.020 HEC D C2D 0.020 HEC D CAD 0.020 HEC D CHD 0.020 HEC D CHA 0.020 HEC plan1 CBD 0.020 HEC plan1 CGD 0.020 HEC plan1 O1D 0.020 HEC plan1 O2D 0.020 HEC plan2 CBA 0.020 HEC plan2 CGA 0.020 HEC plan2 O1A 0.020 HEC plan2 O2A 0.020