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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
HDM HDM 'DIMETHYL PROPIONATE ESTER HEME ' non-polymer 81 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HDM
#
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
HDM O1D O O -0.500 0.000 0.000 0.000
HDM CGD C C 0.000 -0.553 -1.086 0.284
HDM O2D O O2 -0.500 0.123 -2.136 0.343
HDM CSD C CH3 0.000 1.600 -2.173 0.087
HDM HSD3 H H 0.000 1.815 -1.834 -0.899
HDM HSD2 H H 0.000 2.113 -1.546 0.779
HDM HSD1 H H 0.000 1.971 -3.166 0.192
HDM CBD C CH2 0.000 -2.035 -1.127 0.553
HDM HP63 H H 0.000 -2.210 -1.499 1.565
HDM HP64 H H 0.000 -2.516 -1.794 -0.166
HDM CAD C CH2 0.000 -2.619 0.280 0.416
HDM HP61 H H 0.000 -2.442 0.650 -0.596
HDM HP62 H H 0.000 -2.135 0.945 1.135
HDM C3D C CR5 0.000 -4.100 0.239 0.686
HDM C4D C CR5 0.000 -5.133 0.024 -0.281
HDM CHA C C1 0.000 -4.991 -0.423 -1.554
HDM HGM H H 0.000 -4.049 -0.838 -1.870
HDM C1A C CR5 0.000 -6.052 -0.352 -2.459
HDM ND N NR5 0.000 -6.324 0.363 0.292
HDM FE FE FE 0.000 -7.910 0.850 -0.573
HDM C2D C CR5 0.000 -4.707 0.396 1.876
HDM CMD C CH3 0.000 -4.051 0.686 3.198
HDM HM53 H H 0.000 -4.418 1.604 3.579
HDM HM52 H H 0.000 -4.272 -0.093 3.879
HDM HM51 H H 0.000 -3.003 0.753 3.064
HDM C1D C CR5 0.000 -6.104 0.234 1.639
HDM CHD C C1 0.000 -7.087 -0.001 2.545
HDM HBM H H 0.000 -6.835 -0.187 3.575
HDM C4C C CR5 0.000 -8.427 -0.002 2.144
HDM NC N NR5 0.000 -8.910 0.493 0.984
HDM C3C C CR5 0.000 -9.507 -0.509 2.898
HDM CAC C C1 0.000 -9.423 -1.261 4.156
HDM HV4A H H 0.000 -8.891 -2.197 4.190
HDM CBC C C2 0.000 -10.003 -0.785 5.256
HDM HV4T H H 0.000 -10.536 0.152 5.225
HDM HV4C H H 0.000 -9.943 -1.335 6.182
HDM C2C C CR5 0.000 -10.667 -0.083 2.237
HDM CMC C CH3 0.000 -12.093 -0.362 2.629
HDM HM33 H H 0.000 -12.699 -0.391 1.761
HDM HM32 H H 0.000 -12.146 -1.295 3.127
HDM HM31 H H 0.000 -12.438 0.403 3.275
HDM C1C C CR5 0.000 -10.252 0.650 1.145
HDM CHC C C1 0.000 -11.087 1.436 0.261
HDM HAM H H 0.000 -12.127 1.580 0.500
HDM C4B C CR5 0.000 -10.581 1.984 -0.851
HDM NB N NR5 0.000 -9.371 1.678 -1.403
HDM C3B C CR5 0.000 -11.190 3.053 -1.685
HDM CAB C C1 0.000 -12.360 3.875 -1.344
HDM HV2A H H 0.000 -12.771 4.555 -2.072
HDM CBB C C2 0.000 -12.912 3.779 -0.138
HDM HV2T H H 0.000 -12.443 3.178 0.626
HDM HV2C H H 0.000 -13.830 4.301 0.083
HDM C2B C CR5 0.000 -10.439 3.110 -2.825
HDM CMB C CH3 0.000 -10.606 4.064 -3.975
HDM HM13 H H 0.000 -9.719 4.629 -4.096
HDM HM12 H H 0.000 -10.800 3.518 -4.861
HDM HM11 H H 0.000 -11.416 4.716 -3.777
HDM C1B C CR5 0.000 -9.460 2.084 -2.715
HDM CHB C C1 0.000 -8.717 1.546 -3.718
HDM HDM H H 0.000 -8.875 1.880 -4.730
HDM C4A C CR5 0.000 -7.750 0.566 -3.460
HDM NA N NR5 0.000 -7.203 0.340 -2.239
HDM C3A C CR5 0.000 -7.171 -0.311 -4.374
HDM CMA C CH3 0.000 -7.592 -0.510 -5.806
HDM HM83 H H 0.000 -7.989 0.396 -6.186
HDM HM82 H H 0.000 -6.752 -0.797 -6.384
HDM HM81 H H 0.000 -8.330 -1.267 -5.856
HDM C2A C CR5 0.000 -6.147 -0.965 -3.709
HDM CAA C CH2 0.000 -5.251 -2.037 -4.263
HDM HP71 H H 0.000 -5.792 -2.607 -5.021
HDM HP72 H H 0.000 -4.943 -2.706 -3.457
HDM CBA C CH2 0.000 -4.015 -1.392 -4.893
HDM HP73 H H 0.000 -3.475 -0.822 -4.134
HDM HP74 H H 0.000 -4.324 -0.723 -5.698
HDM CGA C C 0.000 -3.116 -2.467 -5.448
HDM O1A O O -0.500 -3.443 -3.670 -5.347
HDM O2A O O2 -0.500 -2.043 -2.156 -6.010
HDM CSA C CH3 0.000 -1.098 -3.169 -6.587
HDM HSA3 H H 0.000 -0.759 -3.835 -5.828
HDM HSA2 H H 0.000 -1.583 -3.738 -7.345
HDM HSA1 H H 0.000 -0.252 -2.685 -7.016
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
HDM O1D n/a CGD START
HDM CGD O1D CBD .
HDM O2D CGD CSD .
HDM CSD O2D HSD1 .
HDM HSD3 CSD . .
HDM HSD2 CSD . .
HDM HSD1 CSD . .
HDM CBD CGD CAD .
HDM HP63 CBD . .
HDM HP64 CBD . .
HDM CAD CBD C3D .
HDM HP61 CAD . .
HDM HP62 CAD . .
HDM C3D CAD C2D .
HDM C4D C3D ND .
HDM CHA C4D C1A .
HDM HGM CHA . .
HDM C1A CHA . .
HDM ND C4D FE .
HDM FE ND . .
HDM C2D C3D C1D .
HDM CMD C2D HM51 .
HDM HM53 CMD . .
HDM HM52 CMD . .
HDM HM51 CMD . .
HDM C1D C2D CHD .
HDM CHD C1D C4C .
HDM HBM CHD . .
HDM C4C CHD C3C .
HDM NC C4C . .
HDM C3C C4C C2C .
HDM CAC C3C CBC .
HDM HV4A CAC . .
HDM CBC CAC HV4C .
HDM HV4T CBC . .
HDM HV4C CBC . .
HDM C2C C3C C1C .
HDM CMC C2C HM31 .
HDM HM33 CMC . .
HDM HM32 CMC . .
HDM HM31 CMC . .
HDM C1C C2C CHC .
HDM CHC C1C C4B .
HDM HAM CHC . .
HDM C4B CHC C3B .
HDM NB C4B . .
HDM C3B C4B C2B .
HDM CAB C3B CBB .
HDM HV2A CAB . .
HDM CBB CAB HV2C .
HDM HV2T CBB . .
HDM HV2C CBB . .
HDM C2B C3B C1B .
HDM CMB C2B HM11 .
HDM HM13 CMB . .
HDM HM12 CMB . .
HDM HM11 CMB . .
HDM C1B C2B CHB .
HDM CHB C1B C4A .
HDM HDM CHB . .
HDM C4A CHB C3A .
HDM NA C4A . .
HDM C3A C4A C2A .
HDM CMA C3A HM81 .
HDM HM83 CMA . .
HDM HM82 CMA . .
HDM HM81 CMA . .
HDM C2A C3A CAA .
HDM CAA C2A CBA .
HDM HP71 CAA . .
HDM HP72 CAA . .
HDM CBA CAA CGA .
HDM HP73 CBA . .
HDM HP74 CBA . .
HDM CGA CBA O2A .
HDM O1A CGA . .
HDM O2A CGA CSA .
HDM CSA O2A HSA1 .
HDM HSA3 CSA . .
HDM HSA2 CSA . .
HDM HSA1 CSA . END
HDM FE NA . ADD
HDM FE NB . ADD
HDM FE NC . ADD
HDM NA C1A . ADD
HDM C1A C2A . ADD
HDM C1B NB . ADD
HDM C1C NC . ADD
HDM C1D ND . 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
HDM FE NA single 2.090 0.020
HDM FE NB single 2.090 0.020
HDM FE NC single 2.090 0.020
HDM FE ND single 2.090 0.020
HDM NA C1A single 1.337 0.020
HDM NA C4A single 1.337 0.020
HDM C1A C2A double 1.490 0.020
HDM C1A CHA single 1.483 0.020
HDM CAA C2A single 1.510 0.020
HDM C2A C3A single 1.490 0.020
HDM CBA CAA single 1.524 0.020
HDM HP71 CAA single 1.092 0.020
HDM HP72 CAA single 1.092 0.020
HDM CGA CBA single 1.510 0.020
HDM HP73 CBA single 1.092 0.020
HDM HP74 CBA single 1.092 0.020
HDM O1A CGA deloc 1.220 0.020
HDM O2A CGA deloc 1.454 0.020
HDM CSA O2A single 1.426 0.020
HDM HSA1 CSA single 1.059 0.020
HDM HSA2 CSA single 1.059 0.020
HDM HSA3 CSA single 1.059 0.020
HDM CMA C3A single 1.506 0.020
HDM C3A C4A double 1.490 0.020
HDM HM81 CMA single 1.059 0.020
HDM HM82 CMA single 1.059 0.020
HDM HM83 CMA single 1.059 0.020
HDM C4A CHB single 1.483 0.020
HDM CHB C1B double 1.483 0.020
HDM HDM CHB single 1.077 0.020
HDM C1B NB single 1.337 0.020
HDM C1B C2B single 1.490 0.020
HDM NB C4B single 1.337 0.020
HDM CMB C2B single 1.506 0.020
HDM C2B C3B double 1.490 0.020
HDM HM11 CMB single 1.059 0.020
HDM HM12 CMB single 1.059 0.020
HDM HM13 CMB single 1.059 0.020
HDM CAB C3B single 1.483 0.020
HDM C3B C4B single 1.490 0.020
HDM CBB CAB double 1.320 0.020
HDM HV2A CAB single 1.077 0.020
HDM HV2C CBB single 1.077 0.020
HDM HV2T CBB single 1.077 0.020
HDM C4B CHC double 1.483 0.020
HDM CHC C1C single 1.483 0.020
HDM HAM CHC single 1.077 0.020
HDM C1C NC single 1.337 0.020
HDM C1C C2C double 1.490 0.020
HDM NC C4C single 1.337 0.020
HDM CMC C2C single 1.506 0.020
HDM C2C C3C single 1.490 0.020
HDM HM31 CMC single 1.059 0.020
HDM HM32 CMC single 1.059 0.020
HDM HM33 CMC single 1.059 0.020
HDM CAC C3C single 1.483 0.020
HDM C3C C4C double 1.490 0.020
HDM CBC CAC double 1.320 0.020
HDM HV4A CAC single 1.077 0.020
HDM HV4C CBC single 1.077 0.020
HDM HV4T CBC single 1.077 0.020
HDM C4C CHD single 1.483 0.020
HDM CHD C1D double 1.483 0.020
HDM HBM CHD single 1.077 0.020
HDM C1D ND single 1.337 0.020
HDM C1D C2D single 1.490 0.020
HDM ND C4D single 1.337 0.020
HDM CMD C2D single 1.506 0.020
HDM C2D C3D double 1.490 0.020
HDM HM51 CMD single 1.059 0.020
HDM HM52 CMD single 1.059 0.020
HDM HM53 CMD single 1.059 0.020
HDM C4D C3D single 1.490 0.020
HDM C3D CAD single 1.510 0.020
HDM CHA C4D double 1.483 0.020
HDM HGM CHA single 1.077 0.020
HDM CAD CBD single 1.524 0.020
HDM HP61 CAD single 1.092 0.020
HDM HP62 CAD single 1.092 0.020
HDM CBD CGD single 1.510 0.020
HDM HP63 CBD single 1.092 0.020
HDM HP64 CBD single 1.092 0.020
HDM CGD O1D deloc 1.220 0.020
HDM O2D CGD deloc 1.454 0.020
HDM CSD O2D single 1.426 0.020
HDM HSD1 CSD single 1.059 0.020
HDM HSD2 CSD single 1.059 0.020
HDM HSD3 CSD single 1.059 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
HDM O1D CGD O2D 119.000 3.000
HDM O1D CGD CBD 120.500 3.000
HDM O2D CGD CBD 120.000 3.000
HDM CGD O2D CSD 120.000 3.000
HDM O2D CSD HSD3 109.470 3.000
HDM O2D CSD HSD2 109.470 3.000
HDM O2D CSD HSD1 109.470 3.000
HDM HSD3 CSD HSD2 109.470 3.000
HDM HSD3 CSD HSD1 109.470 3.000
HDM HSD2 CSD HSD1 109.470 3.000
HDM CGD CBD HP63 109.470 3.000
HDM CGD CBD HP64 109.470 3.000
HDM CGD CBD CAD 109.470 3.000
HDM HP63 CBD HP64 107.900 3.000
HDM HP63 CBD CAD 109.470 3.000
HDM HP64 CBD CAD 109.470 3.000
HDM CBD CAD HP61 109.470 3.000
HDM CBD CAD HP62 109.470 3.000
HDM CBD CAD C3D 109.470 3.000
HDM HP61 CAD HP62 107.900 3.000
HDM HP61 CAD C3D 109.470 3.000
HDM HP62 CAD C3D 109.470 3.000
HDM CAD C3D C4D 126.000 3.000
HDM CAD C3D C2D 126.000 3.000
HDM C4D C3D C2D 108.000 3.000
HDM C3D C4D CHA 117.000 3.000
HDM C3D C4D ND 108.000 3.000
HDM CHA C4D ND 108.000 3.000
HDM C4D CHA HGM 120.000 3.000
HDM C4D CHA C1A 120.000 3.000
HDM HGM CHA C1A 120.000 3.000
HDM CHA C1A NA 108.000 3.000
HDM CHA C1A C2A 117.000 3.000
HDM NA C1A C2A 108.000 3.000
HDM C4D ND FE 126.000 3.000
HDM C4D ND C1D 108.000 3.000
HDM FE ND C1D 126.000 3.000
HDM ND FE NA 90.000 3.000
HDM ND FE NB 180.000 3.000
HDM ND FE NC 90.000 3.000
HDM NA FE NB 90.000 3.000
HDM NA FE NC 144.000 3.000
HDM NB FE NC 90.000 3.000
HDM C3D C2D CMD 126.000 3.000
HDM C3D C2D C1D 108.000 3.000
HDM CMD C2D C1D 126.000 3.000
HDM C2D CMD HM53 109.470 3.000
HDM C2D CMD HM52 109.470 3.000
HDM C2D CMD HM51 109.470 3.000
HDM HM53 CMD HM52 109.470 3.000
HDM HM53 CMD HM51 109.470 3.000
HDM HM52 CMD HM51 109.470 3.000
HDM C2D C1D CHD 117.000 3.000
HDM C2D C1D ND 108.000 3.000
HDM CHD C1D ND 108.000 3.000
HDM C1D CHD HBM 120.000 3.000
HDM C1D CHD C4C 120.000 3.000
HDM HBM CHD C4C 120.000 3.000
HDM CHD C4C NC 108.000 3.000
HDM CHD C4C C3C 117.000 3.000
HDM NC C4C C3C 108.000 3.000
HDM C4C NC FE 126.000 3.000
HDM C4C NC C1C 108.000 3.000
HDM FE NC C1C 126.000 3.000
HDM C4C C3C CAC 117.000 3.000
HDM C4C C3C C2C 108.000 3.000
HDM CAC C3C C2C 117.000 3.000
HDM C3C CAC HV4A 120.000 3.000
HDM C3C CAC CBC 120.000 3.000
HDM HV4A CAC CBC 120.000 3.000
HDM CAC CBC HV4T 120.000 3.000
HDM CAC CBC HV4C 120.000 3.000
HDM HV4T CBC HV4C 120.000 3.000
HDM C3C C2C CMC 126.000 3.000
HDM C3C C2C C1C 108.000 3.000
HDM CMC C2C C1C 126.000 3.000
HDM C2C CMC HM33 109.470 3.000
HDM C2C CMC HM32 109.470 3.000
HDM C2C CMC HM31 109.470 3.000
HDM HM33 CMC HM32 109.470 3.000
HDM HM33 CMC HM31 109.470 3.000
HDM HM32 CMC HM31 109.470 3.000
HDM C2C C1C CHC 117.000 3.000
HDM C2C C1C NC 108.000 3.000
HDM CHC C1C NC 108.000 3.000
HDM C1C CHC HAM 120.000 3.000
HDM C1C CHC C4B 120.000 3.000
HDM HAM CHC C4B 120.000 3.000
HDM CHC C4B NB 108.000 3.000
HDM CHC C4B C3B 117.000 3.000
HDM NB C4B C3B 108.000 3.000
HDM C4B NB FE 126.000 3.000
HDM C4B NB C1B 108.000 3.000
HDM FE NB C1B 126.000 3.000
HDM C4B C3B CAB 117.000 3.000
HDM C4B C3B C2B 108.000 3.000
HDM CAB C3B C2B 117.000 3.000
HDM C3B CAB HV2A 120.000 3.000
HDM C3B CAB CBB 120.000 3.000
HDM HV2A CAB CBB 120.000 3.000
HDM CAB CBB HV2T 120.000 3.000
HDM CAB CBB HV2C 120.000 3.000
HDM HV2T CBB HV2C 120.000 3.000
HDM C3B C2B CMB 126.000 3.000
HDM C3B C2B C1B 108.000 3.000
HDM CMB C2B C1B 126.000 3.000
HDM C2B CMB HM13 109.470 3.000
HDM C2B CMB HM12 109.470 3.000
HDM C2B CMB HM11 109.470 3.000
HDM HM13 CMB HM12 109.470 3.000
HDM HM13 CMB HM11 109.470 3.000
HDM HM12 CMB HM11 109.470 3.000
HDM C2B C1B CHB 117.000 3.000
HDM C2B C1B NB 108.000 3.000
HDM CHB C1B NB 108.000 3.000
HDM C1B CHB HDM 120.000 3.000
HDM C1B CHB C4A 120.000 3.000
HDM HDM CHB C4A 120.000 3.000
HDM CHB C4A NA 108.000 3.000
HDM CHB C4A C3A 117.000 3.000
HDM NA C4A C3A 108.000 3.000
HDM C4A NA FE 126.000 3.000
HDM C4A NA C1A 108.000 3.000
HDM FE NA C1A 126.000 3.000
HDM C4A C3A CMA 126.000 3.000
HDM C4A C3A C2A 108.000 3.000
HDM CMA C3A C2A 126.000 3.000
HDM C3A CMA HM83 109.470 3.000
HDM C3A CMA HM82 109.470 3.000
HDM C3A CMA HM81 109.470 3.000
HDM HM83 CMA HM82 109.470 3.000
HDM HM83 CMA HM81 109.470 3.000
HDM HM82 CMA HM81 109.470 3.000
HDM C3A C2A CAA 126.000 3.000
HDM C3A C2A C1A 108.000 3.000
HDM CAA C2A C1A 126.000 3.000
HDM C2A CAA HP71 109.470 3.000
HDM C2A CAA HP72 109.470 3.000
HDM C2A CAA CBA 109.470 3.000
HDM HP71 CAA HP72 107.900 3.000
HDM HP71 CAA CBA 109.470 3.000
HDM HP72 CAA CBA 109.470 3.000
HDM CAA CBA HP73 109.470 3.000
HDM CAA CBA HP74 109.470 3.000
HDM CAA CBA CGA 109.470 3.000
HDM HP73 CBA HP74 107.900 3.000
HDM HP73 CBA CGA 109.470 3.000
HDM HP74 CBA CGA 109.470 3.000
HDM CBA CGA O1A 120.500 3.000
HDM CBA CGA O2A 120.000 3.000
HDM O1A CGA O2A 119.000 3.000
HDM CGA O2A CSA 120.000 3.000
HDM O2A CSA HSA3 109.470 3.000
HDM O2A CSA HSA2 109.470 3.000
HDM O2A CSA HSA1 109.470 3.000
HDM HSA3 CSA HSA2 109.470 3.000
HDM HSA3 CSA HSA1 109.470 3.000
HDM HSA2 CSA HSA1 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
HDM var_1 O1D CGD O2D CSD -0.026 20.000 1
HDM var_2 CGD O2D CSD HSD1 179.978 20.000 1
HDM var_3 O1D CGD CBD CAD -0.030 20.000 3
HDM var_4 CGD CBD CAD C3D -179.999 20.000 3
HDM var_5 CBD CAD C3D C2D 90.039 20.000 2
HDM CONST_1 CAD C3D C4D ND 180.000 0.000 0
HDM var_6 C3D C4D CHA C1A 180.000 20.000 1
HDM var_7 C4D CHA C1A NA 0.000 20.000 1
HDM CONST_2 CHA C1A C2A C3A -150.000 0.000 0
HDM CONST_3 C3D C4D ND FE 150.000 0.000 0
HDM var_8 C4D ND FE NA 0.000 20.000 1
HDM var_9 C1A NA FE ND 0.000 20.000 1
HDM var_10 C1B NB FE NA 0.000 20.000 1
HDM var_11 C4C NC FE ND 0.000 20.000 1
HDM CONST_4 CAD C3D C2D C1D 180.000 0.000 0
HDM var_12 C3D C2D CMD HM51 -0.042 20.000 1
HDM CONST_5 C3D C2D C1D CHD 150.000 0.000 0
HDM CONST_6 C2D C1D ND C4D 30.000 0.000 0
HDM var_13 C2D C1D CHD C4C 180.000 20.000 1
HDM var_14 C1D CHD C4C C3C 180.000 20.000 1
HDM CONST_7 CHD C4C NC FE 30.000 0.000 0
HDM CONST_8 CHD C4C C3C C2C 180.000 0.000 0
HDM var_15 C4C C3C CAC CBC 120.041 20.000 1
HDM CONST_9 C3C CAC CBC HV4C -179.973 0.000 0
HDM CONST_10 C4C C3C C2C C1C 0.000 0.000 0
HDM var_16 C3C C2C CMC HM31 89.966 20.000 1
HDM CONST_11 C3C C2C C1C CHC 180.000 0.000 0
HDM CONST_12 C2C C1C NC C4C -30.000 0.000 0
HDM var_17 C2C C1C CHC C4B 180.000 20.000 1
HDM var_18 C1C CHC C4B C3B -150.000 20.000 1
HDM CONST_13 CHC C4B NB FE -30.000 0.000 0
HDM CONST_14 CHC C4B C3B C2B 180.000 0.000 0
HDM var_19 C4B C3B CAB CBB 6.067 20.000 1
HDM CONST_15 C3B CAB CBB HV2C -173.604 0.000 0
HDM CONST_16 C4B C3B C2B C1B 0.000 0.000 0
HDM var_20 C3B C2B CMB HM11 0.056 20.000 1
HDM CONST_17 C3B C2B C1B CHB 150.000 0.000 0
HDM CONST_18 C2B C1B NB C4B 30.000 0.000 0
HDM var_21 C2B C1B CHB C4A 180.000 20.000 1
HDM var_22 C1B CHB C4A C3A 150.000 20.000 1
HDM CONST_19 CHB C4A NA FE 30.000 0.000 0
HDM CONST_20 C4A NA C1A CHA 150.000 0.000 0
HDM CONST_21 CHB C4A C3A C2A 180.000 0.000 0
HDM var_23 C4A C3A CMA HM81 -89.540 20.000 1
HDM CONST_22 C4A C3A C2A CAA 180.000 0.000 0
HDM var_24 C3A C2A CAA CBA 90.053 20.000 2
HDM var_25 C2A CAA CBA CGA 179.986 20.000 3
HDM var_26 CAA CBA CGA O2A -179.972 20.000 3
HDM var_27 CBA CGA O2A CSA -179.981 20.000 1
HDM var_28 CGA O2A CSA HSA1 179.951 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
HDM chir_01 FE ND NB NA cross5
. . NC . .
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
HDM plan-1 NA 0.020
HDM plan-1 FE 0.020
HDM plan-1 C1A 0.020
HDM plan-1 C4A 0.020
HDM plan-1 C2A 0.020
HDM plan-1 C3A 0.020
HDM plan-1 CHA 0.020
HDM plan-1 CAA 0.020
HDM plan-1 CMA 0.020
HDM plan-1 CHB 0.020
HDM plan-1 HGM 0.020
HDM plan-1 HDM 0.020
HDM plan-2 CGA 0.020
HDM plan-2 CBA 0.020
HDM plan-2 O1A 0.020
HDM plan-2 O2A 0.020
HDM plan-3 CHB 0.020
HDM plan-3 C4A 0.020
HDM plan-3 C1B 0.020
HDM plan-3 HDM 0.020
HDM plan-4 C1B 0.020
HDM plan-4 CHB 0.020
HDM plan-4 NB 0.020
HDM plan-4 C2B 0.020
HDM plan-4 C3B 0.020
HDM plan-4 C4B 0.020
HDM plan-4 FE 0.020
HDM plan-4 CMB 0.020
HDM plan-4 CAB 0.020
HDM plan-4 CHC 0.020
HDM plan-4 HDM 0.020
HDM plan-4 HV2A 0.020
HDM plan-4 HAM 0.020
HDM plan-5 CAB 0.020
HDM plan-5 C3B 0.020
HDM plan-5 CBB 0.020
HDM plan-5 HV2A 0.020
HDM plan-5 HV2C 0.020
HDM plan-5 HV2T 0.020
HDM plan-6 CHC 0.020
HDM plan-6 C4B 0.020
HDM plan-6 C1C 0.020
HDM plan-6 HAM 0.020
HDM plan-7 C1C 0.020
HDM plan-7 CHC 0.020
HDM plan-7 NC 0.020
HDM plan-7 C2C 0.020
HDM plan-7 C3C 0.020
HDM plan-7 C4C 0.020
HDM plan-7 FE 0.020
HDM plan-7 CMC 0.020
HDM plan-7 CAC 0.020
HDM plan-7 CHD 0.020
HDM plan-7 HAM 0.020
HDM plan-7 HV4A 0.020
HDM plan-7 HBM 0.020
HDM plan-8 CAC 0.020
HDM plan-8 C3C 0.020
HDM plan-8 CBC 0.020
HDM plan-8 HV4A 0.020
HDM plan-8 HV4C 0.020
HDM plan-8 HV4T 0.020
HDM plan-9 CHD 0.020
HDM plan-9 C4C 0.020
HDM plan-9 C1D 0.020
HDM plan-9 HBM 0.020
HDM plan-10 C1D 0.020
HDM plan-10 CHD 0.020
HDM plan-10 ND 0.020
HDM plan-10 C2D 0.020
HDM plan-10 C3D 0.020
HDM plan-10 C4D 0.020
HDM plan-10 FE 0.020
HDM plan-10 CMD 0.020
HDM plan-10 CAD 0.020
HDM plan-10 CHA 0.020
HDM plan-10 HBM 0.020
HDM plan-10 HGM 0.020
HDM plan-11 CHA 0.020
HDM plan-11 C1A 0.020
HDM plan-11 C4D 0.020
HDM plan-11 HGM 0.020
HDM plan-12 CGD 0.020
HDM plan-12 CBD 0.020
HDM plan-12 O1D 0.020
HDM plan-12 O2D 0.020
# ------------------------------------------------------
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