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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- 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
HIF HIF 'FE(III)-(4-MESOPORPHYRINONE) ' non-polymer 78 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIF
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
HIF O2D O OC -0.500 0.000 0.000 0.000
HIF CGD C C 0.000 0.699 -0.269 1.002
HIF O1D O OC -0.500 1.419 0.576 1.578
HIF CBD C CH2 0.000 0.676 -1.681 1.561
HIF HBD1 H H 0.000 0.311 -1.621 2.588
HIF HBD2 H H 0.000 1.704 -2.049 1.562
HIF CAD C CH2 0.000 -0.206 -2.635 0.761
HIF HAD1 H H 0.000 0.179 -2.703 -0.258
HIF HAD2 H H 0.000 -1.224 -2.241 0.738
HIF C3D C CR5 0.000 -0.209 -4.028 1.403
HIF C4D C CR5 0.000 0.776 -5.086 1.207
HIF CHA C C1 0.000 1.947 -4.951 0.473
HIF HHA H H 0.000 2.181 -3.976 0.079
HIF C2D C CR5 0.000 -1.161 -4.540 2.241
HIF CMD C CH3 0.000 -2.442 -3.861 2.714
HIF HMD3 H H 0.000 -3.284 -4.410 2.377
HIF HMD2 H H 0.000 -2.454 -3.819 3.774
HIF HMD1 H H 0.000 -2.489 -2.875 2.325
HIF C1D C CR5 0.000 -0.771 -5.901 2.584
HIF ND N NR5 0.000 0.377 -6.250 1.870
HIF CHD C C1 0.000 -1.463 -6.740 3.468
HIF HHD H H 0.000 -2.274 -6.326 4.043
HIF C4C C CR5 0.000 -1.146 -8.085 3.634
HIF NC N NR5 0.000 -0.185 -8.819 2.937
HIF FE FE FE 0.000 1.186 -8.076 1.698
HIF C3C C CR5 0.000 -2.097 -8.894 4.559
HIF OMC O O 0.000 -2.927 -8.553 5.294
HIF C2C C CT 0.000 -1.728 -10.338 4.038
HIF CIF C CH3 0.000 -1.509 -11.334 5.347
HIF HIF3 H H 0.000 -1.181 -12.305 5.040
HIF HIF2 H H 0.000 -0.773 -10.936 6.014
HIF HIF1 H H 0.000 -2.419 -11.453 5.896
HIF CAC C CH2 0.000 -2.834 -10.819 3.230
HIF HAC1 H H 0.000 -3.702 -10.716 3.884
HIF HAC2 H H 0.000 -2.612 -11.879 3.085
HIF CBC C CH3 0.000 -3.122 -10.188 1.918
HIF HBC3 H H 0.000 -3.335 -9.164 2.066
HIF HBC2 H H 0.000 -2.278 -10.292 1.291
HIF HBC1 H H 0.000 -3.956 -10.667 1.479
HIF C1C C CR5 0.000 -0.394 -10.166 3.239
HIF CHC C C1 0.000 0.411 -11.226 2.852
HIF HHC H H 0.000 0.122 -12.216 3.160
HIF C4B C CR5 0.000 1.567 -11.093 2.094
HIF NB N NR5 0.000 2.056 -9.877 1.587
HIF C3B C CR5 0.000 2.464 -12.192 1.748
HIF CAB C CH2 0.000 2.289 -13.545 2.064
HIF HAB1 H H 0.000 1.380 -13.531 2.668
HIF HAB2 H H 0.000 3.148 -13.750 2.706
HIF CBB C CH3 0.000 2.182 -14.588 1.042
HIF HBB3 H H 0.000 1.350 -14.380 0.427
HIF HBB2 H H 0.000 3.066 -14.594 0.466
HIF HBB1 H H 0.000 2.055 -15.521 1.519
HIF C2B C CR5 0.000 3.500 -11.637 1.049
HIF CMB C CH3 0.000 4.712 -12.365 0.480
HIF HMB3 H H 0.000 4.760 -12.214 -0.569
HIF HMB2 H H 0.000 5.597 -11.990 0.927
HIF HMB1 H H 0.000 4.632 -13.403 0.680
HIF C1B C CR5 0.000 3.263 -10.204 0.967
HIF CHB C C1 0.000 4.111 -9.320 0.310
HIF HHB H H 0.000 5.038 -9.703 -0.083
HIF C4A C CR5 0.000 3.830 -7.971 0.133
HIF NA N NR5 0.000 2.690 -7.313 0.609
HIF C3A C CR5 0.000 4.692 -7.045 -0.568
HIF CMA C CH3 0.000 5.999 -7.374 -1.283
HIF HMA3 H H 0.000 6.691 -7.785 -0.592
HIF HMA2 H H 0.000 5.817 -8.078 -2.055
HIF HMA1 H H 0.000 6.408 -6.491 -1.704
HIF C2A C CR5 0.000 4.091 -5.829 -0.507
HIF C1A C CR5 0.000 2.845 -5.990 0.210
HIF CAA C CH2 0.000 4.624 -4.521 -1.082
HIF HAA1 H H 0.000 3.793 -4.022 -1.585
HIF HAA2 H H 0.000 5.393 -4.774 -1.815
HIF CBA C CH2 0.000 5.211 -3.594 -0.028
HIF HBA1 H H 0.000 6.086 -4.084 0.405
HIF HBA2 H H 0.000 4.458 -3.443 0.749
HIF CGA C C 0.000 5.614 -2.257 -0.608
HIF O1A O OC -0.500 6.390 -2.252 -1.590
HIF O2A O OC -0.500 5.157 -1.216 -0.088
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
HIF O2D n/a CGD START
HIF CGD O2D CBD .
HIF O1D CGD . .
HIF CBD CGD CAD .
HIF HBD1 CBD . .
HIF HBD2 CBD . .
HIF CAD CBD C3D .
HIF HAD1 CAD . .
HIF HAD2 CAD . .
HIF C3D CAD C2D .
HIF C4D C3D CHA .
HIF CHA C4D HHA .
HIF HHA CHA . .
HIF C2D C3D C1D .
HIF CMD C2D HMD1 .
HIF HMD3 CMD . .
HIF HMD2 CMD . .
HIF HMD1 CMD . .
HIF C1D C2D CHD .
HIF ND C1D . .
HIF CHD C1D C4C .
HIF HHD CHD . .
HIF C4C CHD C3C .
HIF NC C4C FE .
HIF FE NC . .
HIF C3C C4C C2C .
HIF OMC C3C . .
HIF C2C C3C C1C .
HIF CIF C2C HIF1 .
HIF HIF3 CIF . .
HIF HIF2 CIF . .
HIF HIF1 CIF . .
HIF CAC C2C CBC .
HIF HAC1 CAC . .
HIF HAC2 CAC . .
HIF CBC CAC HBC1 .
HIF HBC3 CBC . .
HIF HBC2 CBC . .
HIF HBC1 CBC . .
HIF C1C C2C CHC .
HIF CHC C1C C4B .
HIF HHC CHC . .
HIF C4B CHC C3B .
HIF NB C4B . .
HIF C3B C4B C2B .
HIF CAB C3B CBB .
HIF HAB1 CAB . .
HIF HAB2 CAB . .
HIF CBB CAB HBB1 .
HIF HBB3 CBB . .
HIF HBB2 CBB . .
HIF HBB1 CBB . .
HIF C2B C3B C1B .
HIF CMB C2B HMB1 .
HIF HMB3 CMB . .
HIF HMB2 CMB . .
HIF HMB1 CMB . .
HIF C1B C2B CHB .
HIF CHB C1B C4A .
HIF HHB CHB . .
HIF C4A CHB C3A .
HIF NA C4A . .
HIF C3A C4A C2A .
HIF CMA C3A HMA1 .
HIF HMA3 CMA . .
HIF HMA2 CMA . .
HIF HMA1 CMA . .
HIF C2A C3A CAA .
HIF C1A C2A . .
HIF CAA C2A CBA .
HIF HAA1 CAA . .
HIF HAA2 CAA . .
HIF CBA CAA CGA .
HIF HBA1 CBA . .
HIF HBA2 CBA . .
HIF CGA CBA O2A .
HIF O1A CGA . .
HIF O2A CGA . END
HIF FE NA . ADD
HIF FE NB . ADD
HIF FE ND . ADD
HIF NA C1A . ADD
HIF NB C1B . ADD
HIF NC C1C . ADD
HIF ND C4D . ADD
HIF C1A CHA . 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
HIF FE NA single 2.090 0.020
HIF FE NB single 2.090 0.020
HIF FE NC single 2.090 0.020
HIF FE ND single 2.090 0.020
HIF NA C1A double 1.337 0.020
HIF NA C4A single 1.337 0.020
HIF NB C1B single 1.337 0.020
HIF NB C4B single 1.337 0.020
HIF NC C1C single 1.337 0.020
HIF NC C4C double 1.337 0.020
HIF ND C4D single 1.337 0.020
HIF ND C1D single 1.337 0.020
HIF C1A CHA single 1.483 0.020
HIF C1A C2A single 1.490 0.020
HIF CHA C4D double 1.483 0.020
HIF HHA CHA single 1.077 0.020
HIF C4D C3D single 1.490 0.020
HIF CHB C1B single 1.483 0.020
HIF C1B C2B double 1.490 0.020
HIF C4A CHB double 1.483 0.020
HIF HHB CHB single 1.077 0.020
HIF C3A C4A single 1.490 0.020
HIF CHC C1C double 1.483 0.020
HIF C1C C2C single 1.500 0.020
HIF C4B CHC single 1.483 0.020
HIF HHC CHC single 1.077 0.020
HIF C3B C4B double 1.490 0.020
HIF CHD C1D double 1.483 0.020
HIF C1D C2D single 1.490 0.020
HIF C4C CHD single 1.483 0.020
HIF HHD CHD single 1.077 0.020
HIF C3C C4C single 1.490 0.020
HIF CAA C2A single 1.510 0.020
HIF C2A C3A double 1.490 0.020
HIF CBA CAA single 1.524 0.020
HIF HAA1 CAA single 1.092 0.020
HIF HAA2 CAA single 1.092 0.020
HIF CMA C3A single 1.506 0.020
HIF HMA1 CMA single 1.059 0.020
HIF HMA2 CMA single 1.059 0.020
HIF HMA3 CMA single 1.059 0.020
HIF CGA CBA single 1.510 0.020
HIF HBA1 CBA single 1.092 0.020
HIF HBA2 CBA single 1.092 0.020
HIF O1A CGA deloc 1.250 0.020
HIF O2A CGA deloc 1.250 0.020
HIF CMB C2B single 1.506 0.020
HIF C2B C3B single 1.490 0.020
HIF HMB1 CMB single 1.059 0.020
HIF HMB2 CMB single 1.059 0.020
HIF HMB3 CMB single 1.059 0.020
HIF CAB C3B single 1.510 0.020
HIF CBB CAB single 1.513 0.020
HIF HAB1 CAB single 1.092 0.020
HIF HAB2 CAB single 1.092 0.020
HIF HBB1 CBB single 1.059 0.020
HIF HBB2 CBB single 1.059 0.020
HIF HBB3 CBB single 1.059 0.020
HIF CAC C2C single 1.524 0.020
HIF CIF C2C single 1.524 0.020
HIF C2C C3C single 1.500 0.020
HIF CBC CAC single 1.513 0.020
HIF HAC1 CAC single 1.092 0.020
HIF HAC2 CAC single 1.092 0.020
HIF HBC1 CBC single 1.059 0.020
HIF HBC2 CBC single 1.059 0.020
HIF HBC3 CBC single 1.059 0.020
HIF HIF1 CIF single 1.059 0.020
HIF HIF2 CIF single 1.059 0.020
HIF HIF3 CIF single 1.059 0.020
HIF OMC C3C double 1.285 0.020
HIF CMD C2D single 1.506 0.020
HIF C2D C3D double 1.490 0.020
HIF HMD1 CMD single 1.059 0.020
HIF HMD2 CMD single 1.059 0.020
HIF HMD3 CMD single 1.059 0.020
HIF C3D CAD single 1.510 0.020
HIF CAD CBD single 1.524 0.020
HIF HAD1 CAD single 1.092 0.020
HIF HAD2 CAD single 1.092 0.020
HIF CBD CGD single 1.510 0.020
HIF HBD1 CBD single 1.092 0.020
HIF HBD2 CBD single 1.092 0.020
HIF O1D CGD deloc 1.250 0.020
HIF CGD O2D deloc 1.250 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
HIF O2D CGD O1D 123.000 3.000
HIF O2D CGD CBD 118.500 3.000
HIF O1D CGD CBD 118.500 3.000
HIF CGD CBD HBD1 109.470 3.000
HIF CGD CBD HBD2 109.470 3.000
HIF CGD CBD CAD 109.470 3.000
HIF HBD1 CBD HBD2 107.900 3.000
HIF HBD1 CBD CAD 109.470 3.000
HIF HBD2 CBD CAD 109.470 3.000
HIF CBD CAD HAD1 109.470 3.000
HIF CBD CAD HAD2 109.470 3.000
HIF CBD CAD C3D 109.470 3.000
HIF HAD1 CAD HAD2 107.900 3.000
HIF HAD1 CAD C3D 109.470 3.000
HIF HAD2 CAD C3D 109.470 3.000
HIF CAD C3D C4D 126.000 3.000
HIF CAD C3D C2D 126.000 3.000
HIF C4D C3D C2D 108.000 3.000
HIF C3D C4D CHA 117.000 3.000
HIF C3D C4D ND 108.000 3.000
HIF CHA C4D ND 108.000 3.000
HIF C4D CHA HHA 120.000 3.000
HIF C4D CHA C1A 120.000 3.000
HIF HHA CHA C1A 120.000 3.000
HIF C3D C2D CMD 126.000 3.000
HIF C3D C2D C1D 108.000 3.000
HIF CMD C2D C1D 126.000 3.000
HIF C2D CMD HMD3 109.470 3.000
HIF C2D CMD HMD2 109.470 3.000
HIF C2D CMD HMD1 109.470 3.000
HIF HMD3 CMD HMD2 109.470 3.000
HIF HMD3 CMD HMD1 109.470 3.000
HIF HMD2 CMD HMD1 109.470 3.000
HIF C2D C1D ND 108.000 3.000
HIF C2D C1D CHD 117.000 3.000
HIF ND C1D CHD 108.000 3.000
HIF C1D ND FE 126.000 3.000
HIF C1D ND C4D 108.000 3.000
HIF FE ND C4D 126.000 3.000
HIF C1D CHD HHD 120.000 3.000
HIF C1D CHD C4C 120.000 3.000
HIF HHD CHD C4C 120.000 3.000
HIF CHD C4C NC 108.000 3.000
HIF CHD C4C C3C 117.000 3.000
HIF NC C4C C3C 108.000 3.000
HIF C4C NC FE 126.000 3.000
HIF C4C NC C1C 108.000 3.000
HIF FE NC C1C 126.000 3.000
HIF NC FE NA 180.000 3.000
HIF NC FE NB 90.000 3.000
HIF NC FE ND 90.000 3.000
HIF NA FE NB 90.000 3.000
HIF NA FE ND 90.000 3.000
HIF NB FE ND 180.000 3.000
HIF C4C C3C OMC 108.000 3.000
HIF C4C C3C C2C 126.000 3.000
HIF OMC C3C C2C 108.000 3.000
HIF C3C C2C CIF 109.470 3.000
HIF C3C C2C CAC 109.470 3.000
HIF C3C C2C C1C 109.500 3.000
HIF CIF C2C CAC 111.000 3.000
HIF CIF C2C C1C 109.470 3.000
HIF CAC C2C C1C 109.470 3.000
HIF C2C CIF HIF3 109.470 3.000
HIF C2C CIF HIF2 109.470 3.000
HIF C2C CIF HIF1 109.470 3.000
HIF HIF3 CIF HIF2 109.470 3.000
HIF HIF3 CIF HIF1 109.470 3.000
HIF HIF2 CIF HIF1 109.470 3.000
HIF C2C CAC HAC1 109.470 3.000
HIF C2C CAC HAC2 109.470 3.000
HIF C2C CAC CBC 111.000 3.000
HIF HAC1 CAC HAC2 107.900 3.000
HIF HAC1 CAC CBC 109.470 3.000
HIF HAC2 CAC CBC 109.470 3.000
HIF CAC CBC HBC3 109.470 3.000
HIF CAC CBC HBC2 109.470 3.000
HIF CAC CBC HBC1 109.470 3.000
HIF HBC3 CBC HBC2 109.470 3.000
HIF HBC3 CBC HBC1 109.470 3.000
HIF HBC2 CBC HBC1 109.470 3.000
HIF C2C C1C CHC 108.000 3.000
HIF C2C C1C NC 108.000 3.000
HIF CHC C1C NC 108.000 3.000
HIF C1C CHC HHC 120.000 3.000
HIF C1C CHC C4B 120.000 3.000
HIF HHC CHC C4B 120.000 3.000
HIF CHC C4B NB 108.000 3.000
HIF CHC C4B C3B 117.000 3.000
HIF NB C4B C3B 108.000 3.000
HIF C4B NB FE 126.000 3.000
HIF C4B NB C1B 108.000 3.000
HIF FE NB C1B 126.000 3.000
HIF C4B C3B CAB 126.000 3.000
HIF C4B C3B C2B 108.000 3.000
HIF CAB C3B C2B 126.000 3.000
HIF C3B CAB HAB1 109.470 3.000
HIF C3B CAB HAB2 109.470 3.000
HIF C3B CAB CBB 109.470 3.000
HIF HAB1 CAB HAB2 107.900 3.000
HIF HAB1 CAB CBB 109.470 3.000
HIF HAB2 CAB CBB 109.470 3.000
HIF CAB CBB HBB3 109.470 3.000
HIF CAB CBB HBB2 109.470 3.000
HIF CAB CBB HBB1 109.470 3.000
HIF HBB3 CBB HBB2 109.470 3.000
HIF HBB3 CBB HBB1 109.470 3.000
HIF HBB2 CBB HBB1 109.470 3.000
HIF C3B C2B CMB 126.000 3.000
HIF C3B C2B C1B 108.000 3.000
HIF CMB C2B C1B 126.000 3.000
HIF C2B CMB HMB3 109.470 3.000
HIF C2B CMB HMB2 109.470 3.000
HIF C2B CMB HMB1 109.470 3.000
HIF HMB3 CMB HMB2 109.470 3.000
HIF HMB3 CMB HMB1 109.470 3.000
HIF HMB2 CMB HMB1 109.470 3.000
HIF C2B C1B CHB 117.000 3.000
HIF C2B C1B NB 108.000 3.000
HIF CHB C1B NB 108.000 3.000
HIF C1B CHB HHB 120.000 3.000
HIF C1B CHB C4A 120.000 3.000
HIF HHB CHB C4A 120.000 3.000
HIF CHB C4A NA 108.000 3.000
HIF CHB C4A C3A 117.000 3.000
HIF NA C4A C3A 108.000 3.000
HIF C4A NA FE 126.000 3.000
HIF C4A NA C1A 108.000 3.000
HIF FE NA C1A 126.000 3.000
HIF C4A C3A CMA 126.000 3.000
HIF C4A C3A C2A 108.000 3.000
HIF CMA C3A C2A 126.000 3.000
HIF C3A CMA HMA3 109.470 3.000
HIF C3A CMA HMA2 109.470 3.000
HIF C3A CMA HMA1 109.470 3.000
HIF HMA3 CMA HMA2 109.470 3.000
HIF HMA3 CMA HMA1 109.470 3.000
HIF HMA2 CMA HMA1 109.470 3.000
HIF C3A C2A C1A 108.000 3.000
HIF C3A C2A CAA 126.000 3.000
HIF C1A C2A CAA 126.000 3.000
HIF C2A C1A NA 108.000 3.000
HIF C2A C1A CHA 117.000 3.000
HIF NA C1A CHA 108.000 3.000
HIF C2A CAA HAA1 109.470 3.000
HIF C2A CAA HAA2 109.470 3.000
HIF C2A CAA CBA 109.470 3.000
HIF HAA1 CAA HAA2 107.900 3.000
HIF HAA1 CAA CBA 109.470 3.000
HIF HAA2 CAA CBA 109.470 3.000
HIF CAA CBA HBA1 109.470 3.000
HIF CAA CBA HBA2 109.470 3.000
HIF CAA CBA CGA 109.470 3.000
HIF HBA1 CBA HBA2 107.900 3.000
HIF HBA1 CBA CGA 109.470 3.000
HIF HBA2 CBA CGA 109.470 3.000
HIF CBA CGA O1A 118.500 3.000
HIF CBA CGA O2A 118.500 3.000
HIF O1A CGA O2A 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
HIF var_1 O2D CGD CBD CAD 1.798 20.000 3
HIF var_2 CGD CBD CAD C3D -178.521 20.000 3
HIF var_3 CBD CAD C3D C2D 98.171 20.000 2
HIF CONST_1 CAD C3D C4D CHA 0.000 0.000 0
HIF var_4 C3D C4D CHA C1A 180.000 20.000 1
HIF CONST_2 CAD C3D C2D C1D 180.000 0.000 0
HIF var_5 C3D C2D CMD HMD1 -2.358 20.000 1
HIF CONST_3 C3D C2D C1D CHD 180.000 0.000 0
HIF CONST_4 C2D C1D ND FE 180.000 0.000 0
HIF CONST_5 C1D ND C4D C3D 0.000 0.000 0
HIF var_6 C2D C1D CHD C4C 180.000 20.000 1
HIF var_7 C1D CHD C4C C3C 180.000 20.000 1
HIF CONST_6 CHD C4C NC FE 0.000 0.000 0
HIF CONST_7 C4C NC C1C C2C 0.000 0.000 0
HIF var_8 C1C NC FE NB 0.000 20.000 1
HIF var_9 C4A NA FE NB 0.000 20.000 1
HIF var_10 C4B NB FE NC 0.000 20.000 1
HIF var_11 C1D ND FE NC 0.000 20.000 1
HIF CONST_8 CHD C4C C3C C2C 150.000 0.000 0
HIF CONST_9 C4C C3C C2C C1C 30.000 0.000 0
HIF var_12 C3C C2C CIF HIF1 64.463 20.000 1
HIF var_13 C3C C2C CAC CBC 68.882 20.000 1
HIF var_14 C2C CAC CBC HBC1 -179.966 20.000 3
HIF CONST_10 C3C C2C C1C CHC 180.000 0.000 0
HIF var_15 C2C C1C CHC C4B 180.000 20.000 1
HIF var_16 C1C CHC C4B C3B 180.000 20.000 1
HIF CONST_11 CHC C4B NB FE 0.000 0.000 0
HIF CONST_12 C4B NB C1B C2B 0.000 0.000 0
HIF CONST_13 CHC C4B C3B C2B 180.000 0.000 0
HIF var_17 C4B C3B CAB CBB 119.656 20.000 2
HIF var_18 C3B CAB CBB HBB1 -179.922 20.000 3
HIF CONST_14 C4B C3B C2B C1B 0.000 0.000 0
HIF var_19 C3B C2B CMB HMB1 1.607 20.000 1
HIF CONST_15 C3B C2B C1B CHB 180.000 0.000 0
HIF var_20 C2B C1B CHB C4A 180.000 20.000 1
HIF var_21 C1B CHB C4A C3A 180.000 20.000 1
HIF CONST_16 CHB C4A NA FE 0.000 0.000 0
HIF CONST_17 C4A NA C1A C2A 0.000 0.000 0
HIF CONST_18 CHB C4A C3A C2A 180.000 0.000 0
HIF var_22 C4A C3A CMA HMA1 179.987 20.000 1
HIF CONST_19 C4A C3A C2A CAA 180.000 0.000 0
HIF CONST_20 C3A C2A C1A NA 0.000 0.000 0
HIF var_23 C2A C1A CHA C4D 180.000 20.000 1
HIF var_24 C3A C2A CAA CBA -103.276 20.000 2
HIF var_25 C2A CAA CBA CGA -174.793 20.000 3
HIF var_26 CAA CBA CGA O2A 125.673 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
HIF chir_01 C2C C1C CAC CIF negativ
HIF chir_02 FE NC NA NB cross2
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
HIF plan-1 NA 0.020
HIF plan-1 FE 0.020
HIF plan-1 C1A 0.020
HIF plan-1 C4A 0.020
HIF plan-1 C2A 0.020
HIF plan-1 C3A 0.020
HIF plan-1 CHA 0.020
HIF plan-1 CHB 0.020
HIF plan-1 CAA 0.020
HIF plan-1 CMA 0.020
HIF plan-1 HHA 0.020
HIF plan-1 HHB 0.020
HIF plan-2 NB 0.020
HIF plan-2 FE 0.020
HIF plan-2 C1B 0.020
HIF plan-2 C4B 0.020
HIF plan-2 C2B 0.020
HIF plan-2 C3B 0.020
HIF plan-2 CHB 0.020
HIF plan-2 CHC 0.020
HIF plan-2 CMB 0.020
HIF plan-2 CAB 0.020
HIF plan-2 HHB 0.020
HIF plan-2 HHC 0.020
HIF plan-3 NC 0.020
HIF plan-3 FE 0.020
HIF plan-3 C1C 0.020
HIF plan-3 C4C 0.020
HIF plan-3 C2C 0.020
HIF plan-3 C3C 0.020
HIF plan-3 CHC 0.020
HIF plan-3 CHD 0.020
HIF plan-3 OMC 0.020
HIF plan-3 HHC 0.020
HIF plan-3 HHD 0.020
HIF plan-4 ND 0.020
HIF plan-4 FE 0.020
HIF plan-4 C4D 0.020
HIF plan-4 C1D 0.020
HIF plan-4 C2D 0.020
HIF plan-4 C3D 0.020
HIF plan-4 CHA 0.020
HIF plan-4 CHD 0.020
HIF plan-4 CMD 0.020
HIF plan-4 CAD 0.020
HIF plan-4 HHA 0.020
HIF plan-4 HHD 0.020
HIF plan-5 CHA 0.020
HIF plan-5 C1A 0.020
HIF plan-5 C4D 0.020
HIF plan-5 HHA 0.020
HIF plan-6 CHB 0.020
HIF plan-6 C1B 0.020
HIF plan-6 C4A 0.020
HIF plan-6 HHB 0.020
HIF plan-7 CHC 0.020
HIF plan-7 C1C 0.020
HIF plan-7 C4B 0.020
HIF plan-7 HHC 0.020
HIF plan-8 CHD 0.020
HIF plan-8 C1D 0.020
HIF plan-8 C4C 0.020
HIF plan-8 HHD 0.020
HIF plan-9 CGA 0.020
HIF plan-9 CBA 0.020
HIF plan-9 O1A 0.020
HIF plan-9 O2A 0.020
HIF plan-10 CGD 0.020
HIF plan-10 CBD 0.020
HIF plan-10 O1D 0.020
HIF plan-10 O2D 0.020
# ------------------------------------------------------
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