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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
PHO PHO 'PHEOPHYTIN A ' non-polymer 138 64 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHO
#
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
PHO O1D O O -0.500 0.000 0.000 0.000
PHO CGD C C 0.000 0.002 -0.364 1.197
PHO O2D O O2 -0.500 0.142 -1.574 1.483
PHO CED C CH3 0.000 0.436 -2.627 0.456
PHO HED3 H H 0.000 1.305 -2.368 -0.103
PHO HED2 H H 0.000 0.605 -3.567 0.927
PHO HED1 H H 0.000 -0.382 -2.727 -0.218
PHO CBD C CH1 0.000 -0.166 0.655 2.295
PHO HBD H H 0.000 -0.505 0.167 3.219
PHO CAD C CR5 0.000 1.137 1.388 2.535
PHO OBD O O 0.000 2.192 0.905 2.890
PHO C3D C CR55 0.000 0.866 2.800 2.252
PHO C4D C CR55 0.000 -0.486 2.952 1.874
PHO ND N NR15 0.000 -0.712 4.284 1.622
PHO HND H H 0.000 -1.620 4.702 1.335
PHO C2D C CR5 0.000 1.453 4.069 2.211
PHO CMD C CH3 0.000 2.888 4.396 2.538
PHO HMD3 H H 0.000 2.947 5.380 2.924
PHO HMD2 H H 0.000 3.250 3.711 3.260
PHO HMD1 H H 0.000 3.475 4.326 1.659
PHO C1D C CR5 0.000 0.473 4.976 1.817
PHO CHD C C1 0.000 0.625 6.348 1.639
PHO HHD H H 0.000 1.579 6.820 1.806
PHO C4C C CR5 0.000 -0.489 7.108 1.238
PHO NC N NRD5 0.000 -1.725 6.641 1.027
PHO C3C C CR5 0.000 -0.491 8.504 0.996
PHO CAC C CH2 0.000 0.688 9.437 1.108
PHO HAC1 H H 0.000 0.528 10.304 0.464
PHO HAC2 H H 0.000 1.595 8.915 0.796
PHO CBC C CH3 0.000 0.837 9.898 2.560
PHO HBC3 H H 0.000 1.666 10.554 2.643
PHO HBC2 H H 0.000 -0.043 10.406 2.865
PHO HBC1 H H 0.000 0.992 9.058 3.188
PHO C2C C CR5 0.000 -1.754 8.840 0.642
PHO CMC C CH3 0.000 -2.248 10.218 0.283
PHO HMC3 H H 0.000 -3.270 10.307 0.548
PHO HMC2 H H 0.000 -1.683 10.944 0.808
PHO HMC1 H H 0.000 -2.139 10.372 -0.759
PHO C1C C CR5 0.000 -2.528 7.643 0.672
PHO CHC C C1 0.000 -3.894 7.590 0.376
PHO HHC H H 0.000 -4.373 8.524 0.137
PHO C4B C CR5 0.000 -4.686 6.471 0.358
PHO NB N NR15 0.000 -4.347 5.156 0.607
PHO HNB H H 0.000 -3.402 4.814 0.873
PHO C3B C CR5 0.000 -6.079 6.501 0.050
PHO CAB C C1 0.000 -6.876 7.700 -0.267
PHO HAB H H 0.000 -6.501 8.426 -0.969
PHO CBB C C2 0.000 -8.057 7.885 0.312
PHO HBB2 H H 0.000 -8.398 7.204 1.077
PHO HBB1 H H 0.000 -8.680 8.716 0.021
PHO C2B C CR5 0.000 -6.543 5.200 0.106
PHO CMB C CH3 0.000 -7.959 4.752 -0.153
PHO HMB3 H H 0.000 -7.971 4.073 -0.965
PHO HMB2 H H 0.000 -8.342 4.276 0.712
PHO HMB1 H H 0.000 -8.558 5.594 -0.387
PHO C1B C CR5 0.000 -5.463 4.372 0.444
PHO CHB C C1 0.000 -5.572 2.989 0.583
PHO HHB H H 0.000 -6.532 2.539 0.397
PHO CHA C CR5 0.000 -1.148 1.718 1.875
PHO C1A C C 0.000 -2.480 1.547 1.548
PHO C2A C CH1 0.000 -3.226 0.235 1.507
PHO H2A H H 0.000 -3.236 -0.237 2.499
PHO C3A C CH1 0.000 -4.651 0.655 1.090
PHO H3A H H 0.000 -5.378 0.396 1.873
PHO CMA C CH3 0.000 -5.038 0.009 -0.241
PHO HMA3 H H 0.000 -5.353 -0.989 -0.073
PHO HMA2 H H 0.000 -5.828 0.557 -0.685
PHO HMA1 H H 0.000 -4.201 0.008 -0.891
PHO C4A C C 0.000 -4.535 2.162 0.941
PHO NA N N 0.000 -3.299 2.528 1.213
PHO CAA C CH2 0.000 -2.613 -0.705 0.467
PHO HAA1 H H 0.000 -1.544 -0.811 0.659
PHO HAA2 H H 0.000 -2.763 -0.289 -0.531
PHO CBA C CH2 0.000 -3.287 -2.075 0.557
PHO HBA1 H H 0.000 -4.369 -1.953 0.475
PHO HBA2 H H 0.000 -3.045 -2.537 1.516
PHO CGA C C 0.000 -2.793 -2.953 -0.564
PHO O1A O O -0.500 -2.009 -2.490 -1.421
PHO O2A O O2 -0.500 -3.166 -4.145 -0.636
PHO C1 C CH2 0.000 -2.633 -5.108 -1.655
PHO H11 H H 0.000 -1.567 -5.246 -1.461
PHO H12 H H 0.000 -2.767 -4.661 -2.642
PHO C2 C C1 0.000 -3.331 -6.443 -1.607
PHO H2 H H 0.000 -3.538 -6.909 -0.658
PHO C3 C C 0.000 -3.688 -7.035 -2.720
PHO C4 C CH3 0.000 -3.258 -6.468 -4.047
PHO H43 H H 0.000 -2.756 -7.215 -4.607
PHO H42 H H 0.000 -4.109 -6.139 -4.585
PHO H41 H H 0.000 -2.604 -5.649 -3.888
PHO C5 C CH2 0.000 -4.529 -8.285 -2.672
PHO H51 H H 0.000 -4.377 -8.789 -1.715
PHO H52 H H 0.000 -4.234 -8.953 -3.484
PHO C6 C CH2 0.000 -6.004 -7.913 -2.825
PHO H61 H H 0.000 -6.155 -7.409 -3.782
PHO H62 H H 0.000 -6.297 -7.244 -2.013
PHO C7 C CH2 0.000 -6.858 -9.182 -2.776
PHO H71 H H 0.000 -6.707 -9.685 -1.819
PHO H72 H H 0.000 -6.563 -9.851 -3.588
PHO C8 C CH1 0.000 -8.334 -8.810 -2.931
PHO H8 H H 0.000 -8.606 -8.069 -2.166
PHO C9 C CH3 0.000 -8.568 -8.218 -4.322
PHO H93 H H 0.000 -7.971 -7.351 -4.443
PHO H92 H H 0.000 -8.306 -8.932 -5.059
PHO H91 H H 0.000 -9.590 -7.960 -4.429
PHO C10 C CH2 0.000 -9.197 -10.062 -2.757
PHO H101 H H 0.000 -8.963 -10.535 -1.801
PHO H102 H H 0.000 -8.988 -10.762 -3.569
PHO C11 C CH2 0.000 -10.676 -9.671 -2.786
PHO H111 H H 0.000 -10.908 -9.197 -3.742
PHO H112 H H 0.000 -10.882 -8.970 -1.975
PHO C12 C CH2 0.000 -11.537 -10.922 -2.613
PHO H121 H H 0.000 -11.304 -11.395 -1.656
PHO H122 H H 0.000 -11.328 -11.623 -3.424
PHO C13 C CH1 0.000 -13.016 -10.532 -2.643
PHO H13 H H 0.000 -13.207 -9.760 -1.884
PHO C14 C CH3 0.000 -13.372 -9.983 -4.027
PHO H143 H H 0.000 -14.396 -9.712 -4.049
PHO H142 H H 0.000 -12.777 -9.131 -4.234
PHO H141 H H 0.000 -13.189 -10.726 -4.760
PHO C15 C CH2 0.000 -13.876 -11.762 -2.346
PHO H151 H H 0.000 -13.560 -12.205 -1.399
PHO H152 H H 0.000 -13.753 -12.493 -3.147
PHO C16 C CH2 0.000 -15.345 -11.347 -2.252
PHO H161 H H 0.000 -15.659 -10.903 -3.199
PHO H162 H H 0.000 -15.466 -10.616 -1.450
PHO C17 C CH2 0.000 -16.204 -12.579 -1.955
PHO H171 H H 0.000 -15.889 -13.022 -1.008
PHO H172 H H 0.000 -16.082 -13.310 -2.757
PHO C18 C CH1 0.000 -17.674 -12.164 -1.861
PHO H18 H H 0.000 -17.966 -11.638 -2.781
PHO C20 C CH3 0.000 -17.866 -11.236 -0.660
PHO H203 H H 0.000 -17.263 -10.373 -0.778
PHO H202 H H 0.000 -18.884 -10.947 -0.594
PHO H201 H H 0.000 -17.586 -11.742 0.228
PHO C19 C CH3 0.000 -18.545 -13.409 -1.687
PHO H193 H H 0.000 -19.563 -13.123 -1.623
PHO H192 H H 0.000 -18.412 -14.053 -2.518
PHO H191 H H 0.000 -18.265 -13.917 -0.801
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
PHO O1D n/a CGD START
PHO CGD O1D CBD .
PHO O2D CGD CED .
PHO CED O2D HED1 .
PHO HED3 CED . .
PHO HED2 CED . .
PHO HED1 CED . .
PHO CBD CGD CHA .
PHO HBD CBD . .
PHO CAD CBD C3D .
PHO OBD CAD . .
PHO C3D CAD C2D .
PHO C4D C3D ND .
PHO ND C4D HND .
PHO HND ND . .
PHO C2D C3D C1D .
PHO CMD C2D HMD1 .
PHO HMD3 CMD . .
PHO HMD2 CMD . .
PHO HMD1 CMD . .
PHO C1D C2D CHD .
PHO CHD C1D C4C .
PHO HHD CHD . .
PHO C4C CHD C3C .
PHO NC C4C . .
PHO C3C C4C C2C .
PHO CAC C3C CBC .
PHO HAC1 CAC . .
PHO HAC2 CAC . .
PHO CBC CAC HBC1 .
PHO HBC3 CBC . .
PHO HBC2 CBC . .
PHO HBC1 CBC . .
PHO C2C C3C C1C .
PHO CMC C2C HMC1 .
PHO HMC3 CMC . .
PHO HMC2 CMC . .
PHO HMC1 CMC . .
PHO C1C C2C CHC .
PHO CHC C1C C4B .
PHO HHC CHC . .
PHO C4B CHC C3B .
PHO NB C4B HNB .
PHO HNB NB . .
PHO C3B C4B C2B .
PHO CAB C3B CBB .
PHO HAB CAB . .
PHO CBB CAB HBB1 .
PHO HBB2 CBB . .
PHO HBB1 CBB . .
PHO C2B C3B C1B .
PHO CMB C2B HMB1 .
PHO HMB3 CMB . .
PHO HMB2 CMB . .
PHO HMB1 CMB . .
PHO C1B C2B CHB .
PHO CHB C1B HHB .
PHO HHB CHB . .
PHO CHA CBD C1A .
PHO C1A CHA C2A .
PHO C2A C1A CAA .
PHO H2A C2A . .
PHO C3A C2A C4A .
PHO H3A C3A . .
PHO CMA C3A HMA1 .
PHO HMA3 CMA . .
PHO HMA2 CMA . .
PHO HMA1 CMA . .
PHO C4A C3A NA .
PHO NA C4A . .
PHO CAA C2A CBA .
PHO HAA1 CAA . .
PHO HAA2 CAA . .
PHO CBA CAA CGA .
PHO HBA1 CBA . .
PHO HBA2 CBA . .
PHO CGA CBA O2A .
PHO O1A CGA . .
PHO O2A CGA C1 .
PHO C1 O2A C2 .
PHO H11 C1 . .
PHO H12 C1 . .
PHO C2 C1 C3 .
PHO H2 C2 . .
PHO C3 C2 C5 .
PHO C4 C3 H41 .
PHO H43 C4 . .
PHO H42 C4 . .
PHO H41 C4 . .
PHO C5 C3 C6 .
PHO H51 C5 . .
PHO H52 C5 . .
PHO C6 C5 C7 .
PHO H61 C6 . .
PHO H62 C6 . .
PHO C7 C6 C8 .
PHO H71 C7 . .
PHO H72 C7 . .
PHO C8 C7 C10 .
PHO H8 C8 . .
PHO C9 C8 H91 .
PHO H93 C9 . .
PHO H92 C9 . .
PHO H91 C9 . .
PHO C10 C8 C11 .
PHO H101 C10 . .
PHO H102 C10 . .
PHO C11 C10 C12 .
PHO H111 C11 . .
PHO H112 C11 . .
PHO C12 C11 C13 .
PHO H121 C12 . .
PHO H122 C12 . .
PHO C13 C12 C15 .
PHO H13 C13 . .
PHO C14 C13 H141 .
PHO H143 C14 . .
PHO H142 C14 . .
PHO H141 C14 . .
PHO C15 C13 C16 .
PHO H151 C15 . .
PHO H152 C15 . .
PHO C16 C15 C17 .
PHO H161 C16 . .
PHO H162 C16 . .
PHO C17 C16 C18 .
PHO H171 C17 . .
PHO H172 C17 . .
PHO C18 C17 C19 .
PHO H18 C18 . .
PHO C20 C18 H201 .
PHO H203 C20 . .
PHO H202 C20 . .
PHO H201 C20 . .
PHO C19 C18 H191 .
PHO H193 C19 . .
PHO H192 C19 . .
PHO H191 C19 . END
PHO CHA C4D . ADD
PHO CHB C4A . ADD
PHO NA C1A . ADD
PHO NB C1B . ADD
PHO NC C1C . ADD
PHO ND C1D . 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
PHO C1A CHA double 1.490 0.020
PHO CHA C4D single 1.490 0.020
PHO CHA CBD single 1.480 0.020
PHO CHB C4A single 1.475 0.020
PHO CHB C1B double 1.483 0.020
PHO HHB CHB single 1.077 0.020
PHO C4B CHC double 1.483 0.020
PHO CHC C1C single 1.483 0.020
PHO HHC CHC single 1.077 0.020
PHO C4C CHD double 1.483 0.020
PHO CHD C1D single 1.483 0.020
PHO HHD CHD single 1.077 0.020
PHO NA C1A single 1.330 0.020
PHO NA C4A double 1.260 0.020
PHO C2A C1A single 1.500 0.020
PHO C3A C2A single 1.524 0.020
PHO CAA C2A single 1.524 0.020
PHO H2A C2A single 1.099 0.020
PHO C4A C3A single 1.500 0.020
PHO CMA C3A single 1.524 0.020
PHO H3A C3A single 1.099 0.020
PHO HMA1 CMA single 1.059 0.020
PHO HMA2 CMA single 1.059 0.020
PHO HMA3 CMA single 1.059 0.020
PHO CBA CAA single 1.524 0.020
PHO HAA1 CAA single 1.092 0.020
PHO HAA2 CAA single 1.092 0.020
PHO CGA CBA single 1.510 0.020
PHO HBA1 CBA single 1.092 0.020
PHO HBA2 CBA single 1.092 0.020
PHO O1A CGA deloc 1.220 0.020
PHO O2A CGA deloc 1.454 0.020
PHO C1 O2A single 1.426 0.020
PHO NB C1B single 1.340 0.020
PHO NB C4B single 1.340 0.020
PHO HNB NB single 1.040 0.020
PHO C1B C2B single 1.490 0.020
PHO C2B C3B double 1.490 0.020
PHO CMB C2B single 1.506 0.020
PHO C3B C4B single 1.490 0.020
PHO CAB C3B single 1.483 0.020
PHO HMB1 CMB single 1.059 0.020
PHO HMB2 CMB single 1.059 0.020
PHO HMB3 CMB single 1.059 0.020
PHO CBB CAB double 1.320 0.020
PHO HAB CAB single 1.077 0.020
PHO HBB1 CBB single 1.077 0.020
PHO HBB2 CBB single 1.077 0.020
PHO NC C1C double 1.350 0.020
PHO NC C4C single 1.350 0.020
PHO C1C C2C single 1.490 0.020
PHO C2C C3C double 1.490 0.020
PHO CMC C2C single 1.506 0.020
PHO C3C C4C single 1.490 0.020
PHO CAC C3C single 1.510 0.020
PHO HMC1 CMC single 1.059 0.020
PHO HMC2 CMC single 1.059 0.020
PHO HMC3 CMC single 1.059 0.020
PHO CBC CAC single 1.513 0.020
PHO HAC1 CAC single 1.092 0.020
PHO HAC2 CAC single 1.092 0.020
PHO HBC1 CBC single 1.059 0.020
PHO HBC2 CBC single 1.059 0.020
PHO HBC3 CBC single 1.059 0.020
PHO ND C1D single 1.340 0.020
PHO ND C4D single 1.395 0.020
PHO HND ND single 1.040 0.020
PHO C1D C2D double 1.490 0.020
PHO C2D C3D single 1.490 0.020
PHO CMD C2D single 1.506 0.020
PHO C4D C3D double 1.390 0.020
PHO C3D CAD single 1.490 0.020
PHO HMD1 CMD single 1.059 0.020
PHO HMD2 CMD single 1.059 0.020
PHO HMD3 CMD single 1.059 0.020
PHO OBD CAD double 1.285 0.020
PHO CAD CBD single 1.480 0.020
PHO CBD CGD single 1.500 0.020
PHO HBD CBD single 1.099 0.020
PHO CGD O1D deloc 1.220 0.020
PHO O2D CGD deloc 1.454 0.020
PHO CED O2D single 1.426 0.020
PHO HED1 CED single 1.059 0.020
PHO HED2 CED single 1.059 0.020
PHO HED3 CED single 1.059 0.020
PHO C2 C1 single 1.510 0.020
PHO H11 C1 single 1.092 0.020
PHO H12 C1 single 1.092 0.020
PHO C3 C2 double 1.340 0.020
PHO H2 C2 single 1.077 0.020
PHO C4 C3 single 1.500 0.020
PHO C5 C3 single 1.510 0.020
PHO H41 C4 single 1.059 0.020
PHO H42 C4 single 1.059 0.020
PHO H43 C4 single 1.059 0.020
PHO C6 C5 single 1.524 0.020
PHO H51 C5 single 1.092 0.020
PHO H52 C5 single 1.092 0.020
PHO C7 C6 single 1.524 0.020
PHO H61 C6 single 1.092 0.020
PHO H62 C6 single 1.092 0.020
PHO C8 C7 single 1.524 0.020
PHO H71 C7 single 1.092 0.020
PHO H72 C7 single 1.092 0.020
PHO C9 C8 single 1.524 0.020
PHO C10 C8 single 1.524 0.020
PHO H8 C8 single 1.099 0.020
PHO H91 C9 single 1.059 0.020
PHO H92 C9 single 1.059 0.020
PHO H93 C9 single 1.059 0.020
PHO C11 C10 single 1.524 0.020
PHO H101 C10 single 1.092 0.020
PHO H102 C10 single 1.092 0.020
PHO C12 C11 single 1.524 0.020
PHO H111 C11 single 1.092 0.020
PHO H112 C11 single 1.092 0.020
PHO C13 C12 single 1.524 0.020
PHO H121 C12 single 1.092 0.020
PHO H122 C12 single 1.092 0.020
PHO C14 C13 single 1.524 0.020
PHO C15 C13 single 1.524 0.020
PHO H13 C13 single 1.099 0.020
PHO H141 C14 single 1.059 0.020
PHO H142 C14 single 1.059 0.020
PHO H143 C14 single 1.059 0.020
PHO C16 C15 single 1.524 0.020
PHO H151 C15 single 1.092 0.020
PHO H152 C15 single 1.092 0.020
PHO C17 C16 single 1.524 0.020
PHO H161 C16 single 1.092 0.020
PHO H162 C16 single 1.092 0.020
PHO C18 C17 single 1.524 0.020
PHO H171 C17 single 1.092 0.020
PHO H172 C17 single 1.092 0.020
PHO C19 C18 single 1.524 0.020
PHO C20 C18 single 1.524 0.020
PHO H18 C18 single 1.099 0.020
PHO H191 C19 single 1.059 0.020
PHO H192 C19 single 1.059 0.020
PHO H193 C19 single 1.059 0.020
PHO H201 C20 single 1.059 0.020
PHO H202 C20 single 1.059 0.020
PHO H203 C20 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
PHO O1D CGD O2D 119.000 3.000
PHO O1D CGD CBD 120.500 3.000
PHO O2D CGD CBD 120.000 3.000
PHO CGD O2D CED 120.000 3.000
PHO O2D CED HED3 109.470 3.000
PHO O2D CED HED2 109.470 3.000
PHO O2D CED HED1 109.470 3.000
PHO HED3 CED HED2 109.470 3.000
PHO HED3 CED HED1 109.470 3.000
PHO HED2 CED HED1 109.470 3.000
PHO CGD CBD HBD 108.810 3.000
PHO CGD CBD CAD 109.500 3.000
PHO CGD CBD CHA 109.500 3.000
PHO HBD CBD CAD 109.470 3.000
PHO HBD CBD CHA 109.470 3.000
PHO CAD CBD CHA 109.500 3.000
PHO CBD CAD OBD 108.000 3.000
PHO CBD CAD C3D 108.000 3.000
PHO OBD CAD C3D 108.000 3.000
PHO CAD C3D C4D 108.000 3.000
PHO CAD C3D C2D 108.000 3.000
PHO C4D C3D C2D 108.000 3.000
PHO C3D C4D ND 108.000 3.000
PHO C3D C4D CHA 108.000 3.000
PHO ND C4D CHA 108.000 3.000
PHO C4D ND HND 108.000 3.000
PHO C4D ND C1D 108.000 3.000
PHO HND ND C1D 126.000 3.000
PHO C3D C2D CMD 108.000 3.000
PHO C3D C2D C1D 108.000 3.000
PHO CMD C2D C1D 126.000 3.000
PHO C2D CMD HMD3 109.470 3.000
PHO C2D CMD HMD2 109.470 3.000
PHO C2D CMD HMD1 109.470 3.000
PHO HMD3 CMD HMD2 109.470 3.000
PHO HMD3 CMD HMD1 109.470 3.000
PHO HMD2 CMD HMD1 109.470 3.000
PHO C2D C1D CHD 117.000 3.000
PHO C2D C1D ND 108.000 3.000
PHO CHD C1D ND 108.000 3.000
PHO C1D CHD HHD 120.000 3.000
PHO C1D CHD C4C 120.000 3.000
PHO HHD CHD C4C 120.000 3.000
PHO CHD C4C NC 108.000 3.000
PHO CHD C4C C3C 117.000 3.000
PHO NC C4C C3C 108.000 3.000
PHO C4C NC C1C 108.000 3.000
PHO C4C C3C CAC 126.000 3.000
PHO C4C C3C C2C 108.000 3.000
PHO CAC C3C C2C 126.000 3.000
PHO C3C CAC HAC1 109.470 3.000
PHO C3C CAC HAC2 109.470 3.000
PHO C3C CAC CBC 109.470 3.000
PHO HAC1 CAC HAC2 107.900 3.000
PHO HAC1 CAC CBC 109.470 3.000
PHO HAC2 CAC CBC 109.470 3.000
PHO CAC CBC HBC3 109.470 3.000
PHO CAC CBC HBC2 109.470 3.000
PHO CAC CBC HBC1 109.470 3.000
PHO HBC3 CBC HBC2 109.470 3.000
PHO HBC3 CBC HBC1 109.470 3.000
PHO HBC2 CBC HBC1 109.470 3.000
PHO C3C C2C CMC 126.000 3.000
PHO C3C C2C C1C 108.000 3.000
PHO CMC C2C C1C 126.000 3.000
PHO C2C CMC HMC3 109.470 3.000
PHO C2C CMC HMC2 109.470 3.000
PHO C2C CMC HMC1 109.470 3.000
PHO HMC3 CMC HMC2 109.470 3.000
PHO HMC3 CMC HMC1 109.470 3.000
PHO HMC2 CMC HMC1 109.470 3.000
PHO C2C C1C CHC 117.000 3.000
PHO C2C C1C NC 108.000 3.000
PHO CHC C1C NC 108.000 3.000
PHO C1C CHC HHC 120.000 3.000
PHO C1C CHC C4B 120.000 3.000
PHO HHC CHC C4B 120.000 3.000
PHO CHC C4B NB 108.000 3.000
PHO CHC C4B C3B 117.000 3.000
PHO NB C4B C3B 108.000 3.000
PHO C4B NB HNB 126.000 3.000
PHO C4B NB C1B 108.000 3.000
PHO HNB NB C1B 126.000 3.000
PHO C4B C3B CAB 117.000 3.000
PHO C4B C3B C2B 108.000 3.000
PHO CAB C3B C2B 117.000 3.000
PHO C3B CAB HAB 120.000 3.000
PHO C3B CAB CBB 120.000 3.000
PHO HAB CAB CBB 120.000 3.000
PHO CAB CBB HBB2 120.000 3.000
PHO CAB CBB HBB1 120.000 3.000
PHO HBB2 CBB HBB1 120.000 3.000
PHO C3B C2B CMB 126.000 3.000
PHO C3B C2B C1B 108.000 3.000
PHO CMB C2B C1B 126.000 3.000
PHO C2B CMB HMB3 109.470 3.000
PHO C2B CMB HMB2 109.470 3.000
PHO C2B CMB HMB1 109.470 3.000
PHO HMB3 CMB HMB2 109.470 3.000
PHO HMB3 CMB HMB1 109.470 3.000
PHO HMB2 CMB HMB1 109.470 3.000
PHO C2B C1B CHB 117.000 3.000
PHO C2B C1B NB 108.000 3.000
PHO CHB C1B NB 108.000 3.000
PHO C1B CHB HHB 120.000 3.000
PHO C1B CHB C4A 120.000 3.000
PHO HHB CHB C4A 120.000 3.000
PHO CBD CHA C1A 108.000 3.000
PHO CBD CHA C4D 108.000 3.000
PHO C1A CHA C4D 108.000 3.000
PHO CHA C1A C2A 120.000 3.000
PHO CHA C1A NA 120.000 3.000
PHO C2A C1A NA 116.500 3.000
PHO C1A C2A H2A 108.810 3.000
PHO C1A C2A C3A 109.470 3.000
PHO C1A C2A CAA 109.470 3.000
PHO H2A C2A C3A 108.340 3.000
PHO H2A C2A CAA 108.340 3.000
PHO C3A C2A CAA 111.000 3.000
PHO C2A C3A H3A 108.340 3.000
PHO C2A C3A CMA 111.000 3.000
PHO C2A C3A C4A 109.470 3.000
PHO H3A C3A CMA 108.340 3.000
PHO H3A C3A C4A 108.810 3.000
PHO CMA C3A C4A 109.470 3.000
PHO C3A CMA HMA3 109.470 3.000
PHO C3A CMA HMA2 109.470 3.000
PHO C3A CMA HMA1 109.470 3.000
PHO HMA3 CMA HMA2 109.470 3.000
PHO HMA3 CMA HMA1 109.470 3.000
PHO HMA2 CMA HMA1 109.470 3.000
PHO C3A C4A NA 116.500 3.000
PHO C3A C4A CHB 120.000 3.000
PHO NA C4A CHB 116.500 3.000
PHO C4A NA C1A 120.000 3.000
PHO C2A CAA HAA1 109.470 3.000
PHO C2A CAA HAA2 109.470 3.000
PHO C2A CAA CBA 111.000 3.000
PHO HAA1 CAA HAA2 107.900 3.000
PHO HAA1 CAA CBA 109.470 3.000
PHO HAA2 CAA CBA 109.470 3.000
PHO CAA CBA HBA1 109.470 3.000
PHO CAA CBA HBA2 109.470 3.000
PHO CAA CBA CGA 109.470 3.000
PHO HBA1 CBA HBA2 107.900 3.000
PHO HBA1 CBA CGA 109.470 3.000
PHO HBA2 CBA CGA 109.470 3.000
PHO CBA CGA O1A 120.500 3.000
PHO CBA CGA O2A 120.000 3.000
PHO O1A CGA O2A 119.000 3.000
PHO CGA O2A C1 120.000 3.000
PHO O2A C1 H11 109.470 3.000
PHO O2A C1 H12 109.470 3.000
PHO O2A C1 C2 109.500 3.000
PHO H11 C1 H12 107.900 3.000
PHO H11 C1 C2 109.470 3.000
PHO H12 C1 C2 109.470 3.000
PHO C1 C2 H2 120.000 3.000
PHO C1 C2 C3 120.500 3.000
PHO H2 C2 C3 120.000 3.000
PHO C2 C3 C4 120.000 3.000
PHO C2 C3 C5 120.000 3.000
PHO C4 C3 C5 120.000 3.000
PHO C3 C4 H43 109.470 3.000
PHO C3 C4 H42 109.470 3.000
PHO C3 C4 H41 109.470 3.000
PHO H43 C4 H42 109.470 3.000
PHO H43 C4 H41 109.470 3.000
PHO H42 C4 H41 109.470 3.000
PHO C3 C5 H51 109.470 3.000
PHO C3 C5 H52 109.470 3.000
PHO C3 C5 C6 109.470 3.000
PHO H51 C5 H52 107.900 3.000
PHO H51 C5 C6 109.470 3.000
PHO H52 C5 C6 109.470 3.000
PHO C5 C6 H61 109.470 3.000
PHO C5 C6 H62 109.470 3.000
PHO C5 C6 C7 111.000 3.000
PHO H61 C6 H62 107.900 3.000
PHO H61 C6 C7 109.470 3.000
PHO H62 C6 C7 109.470 3.000
PHO C6 C7 H71 109.470 3.000
PHO C6 C7 H72 109.470 3.000
PHO C6 C7 C8 111.000 3.000
PHO H71 C7 H72 107.900 3.000
PHO H71 C7 C8 109.470 3.000
PHO H72 C7 C8 109.470 3.000
PHO C7 C8 H8 108.340 3.000
PHO C7 C8 C9 111.000 3.000
PHO C7 C8 C10 109.470 3.000
PHO H8 C8 C9 108.340 3.000
PHO H8 C8 C10 108.340 3.000
PHO C9 C8 C10 111.000 3.000
PHO C8 C9 H93 109.470 3.000
PHO C8 C9 H92 109.470 3.000
PHO C8 C9 H91 109.470 3.000
PHO H93 C9 H92 109.470 3.000
PHO H93 C9 H91 109.470 3.000
PHO H92 C9 H91 109.470 3.000
PHO C8 C10 H101 109.470 3.000
PHO C8 C10 H102 109.470 3.000
PHO C8 C10 C11 111.000 3.000
PHO H101 C10 H102 107.900 3.000
PHO H101 C10 C11 109.470 3.000
PHO H102 C10 C11 109.470 3.000
PHO C10 C11 H111 109.470 3.000
PHO C10 C11 H112 109.470 3.000
PHO C10 C11 C12 111.000 3.000
PHO H111 C11 H112 107.900 3.000
PHO H111 C11 C12 109.470 3.000
PHO H112 C11 C12 109.470 3.000
PHO C11 C12 H121 109.470 3.000
PHO C11 C12 H122 109.470 3.000
PHO C11 C12 C13 111.000 3.000
PHO H121 C12 H122 107.900 3.000
PHO H121 C12 C13 109.470 3.000
PHO H122 C12 C13 109.470 3.000
PHO C12 C13 H13 108.340 3.000
PHO C12 C13 C14 111.000 3.000
PHO C12 C13 C15 109.470 3.000
PHO H13 C13 C14 108.340 3.000
PHO H13 C13 C15 108.340 3.000
PHO C14 C13 C15 111.000 3.000
PHO C13 C14 H143 109.470 3.000
PHO C13 C14 H142 109.470 3.000
PHO C13 C14 H141 109.470 3.000
PHO H143 C14 H142 109.470 3.000
PHO H143 C14 H141 109.470 3.000
PHO H142 C14 H141 109.470 3.000
PHO C13 C15 H151 109.470 3.000
PHO C13 C15 H152 109.470 3.000
PHO C13 C15 C16 111.000 3.000
PHO H151 C15 H152 107.900 3.000
PHO H151 C15 C16 109.470 3.000
PHO H152 C15 C16 109.470 3.000
PHO C15 C16 H161 109.470 3.000
PHO C15 C16 H162 109.470 3.000
PHO C15 C16 C17 111.000 3.000
PHO H161 C16 H162 107.900 3.000
PHO H161 C16 C17 109.470 3.000
PHO H162 C16 C17 109.470 3.000
PHO C16 C17 H171 109.470 3.000
PHO C16 C17 H172 109.470 3.000
PHO C16 C17 C18 111.000 3.000
PHO H171 C17 H172 107.900 3.000
PHO H171 C17 C18 109.470 3.000
PHO H172 C17 C18 109.470 3.000
PHO C17 C18 H18 108.340 3.000
PHO C17 C18 C20 111.000 3.000
PHO C17 C18 C19 111.000 3.000
PHO H18 C18 C20 108.340 3.000
PHO H18 C18 C19 108.340 3.000
PHO C20 C18 C19 111.000 3.000
PHO C18 C20 H203 109.470 3.000
PHO C18 C20 H202 109.470 3.000
PHO C18 C20 H201 109.470 3.000
PHO H203 C20 H202 109.470 3.000
PHO H203 C20 H201 109.470 3.000
PHO H202 C20 H201 109.470 3.000
PHO C18 C19 H193 109.470 3.000
PHO C18 C19 H192 109.470 3.000
PHO C18 C19 H191 109.470 3.000
PHO H193 C19 H192 109.470 3.000
PHO H193 C19 H191 109.470 3.000
PHO 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
PHO var_1 O1D CGD O2D CED 5.680 20.000 1
PHO var_2 CGD O2D CED HED1 -65.213 20.000 1
PHO var_3 O1D CGD CBD CHA 37.317 20.000 3
PHO CONST_1 CGD CBD CAD C3D 120.000 0.000 0
PHO CONST_2 CBD CAD C3D C2D 180.000 0.000 0
PHO CONST_3 CAD C3D C4D ND 180.000 0.000 0
PHO CONST_4 C3D C4D ND C1D 0.000 0.000 0
PHO CONST_5 C4D ND C1D C2D 0.000 0.000 0
PHO CONST_6 CAD C3D C2D C1D 180.000 0.000 0
PHO var_4 C3D C2D CMD HMD1 90.012 20.000 1
PHO CONST_7 C3D C2D C1D CHD 180.000 0.000 0
PHO var_5 C2D C1D CHD C4C -179.797 20.000 1
PHO CONST_8 C1D CHD C4C C3C -178.995 0.000 0
PHO CONST_9 CHD C4C NC C1C 180.000 0.000 0
PHO CONST_10 C4C NC C1C C2C 0.000 0.000 0
PHO CONST_11 CHD C4C C3C C2C 180.000 0.000 0
PHO var_6 C4C C3C CAC CBC -85.238 20.000 2
PHO var_7 C3C CAC CBC HBC1 59.977 20.000 3
PHO CONST_12 C4C C3C C2C C1C 0.000 0.000 0
PHO var_8 C3C C2C CMC HMC1 89.956 20.000 1
PHO CONST_13 C3C C2C C1C CHC 180.000 0.000 0
PHO var_9 C2C C1C CHC C4B 178.513 20.000 1
PHO var_10 C1C CHC C4B C3B 179.728 20.000 1
PHO CONST_14 CHC C4B NB C1B 180.000 0.000 0
PHO CONST_15 C4B NB C1B C2B 0.000 0.000 0
PHO CONST_16 CHC C4B C3B C2B 180.000 0.000 0
PHO var_11 C4B C3B CAB CBB -133.530 20.000 1
PHO CONST_17 C3B CAB CBB HBB1 -174.797 0.000 0
PHO CONST_18 C4B C3B C2B C1B 0.000 0.000 0
PHO var_12 C3B C2B CMB HMB1 -0.047 20.000 1
PHO CONST_19 C3B C2B C1B CHB 180.000 0.000 0
PHO CONST_20 C2B C1B CHB C4A -178.531 0.000 0
PHO var_13 C1B CHB C4A C3A -179.838 20.000 1
PHO var_14 CGD CBD CHA C1A 60.000 20.000 1
PHO CONST_21 CBD CHA C4D C3D 0.000 0.000 0
PHO CONST_22 CBD CHA C1A C2A -1.742 0.000 0
PHO var_15 CHA C1A C2A CAA -60.000 20.000 3
PHO var_16 C1A C2A C3A C4A 0.000 20.000 3
PHO var_17 C2A C3A CMA HMA1 -39.331 20.000 3
PHO var_18 C2A C3A C4A NA 0.000 20.000 3
PHO CONST_23 C3A C4A NA C1A 0.000 0.000 0
PHO CONST_24 C4A NA C1A CHA 180.000 0.000 0
PHO var_19 C1A C2A CAA CBA 173.776 20.000 3
PHO var_20 C2A CAA CBA CGA 173.809 20.000 3
PHO var_21 CAA CBA CGA O2A 176.268 20.000 3
PHO var_22 CBA CGA O2A C1 -174.946 20.000 1
PHO var_23 CGA O2A C1 C2 -174.947 20.000 1
PHO var_24 O2A C1 C2 C3 136.415 20.000 1
PHO CONST_25 C1 C2 C3 C5 -172.695 0.000 0
PHO var_25 C2 C3 C4 H41 5.274 20.000 1
PHO var_26 C2 C3 C5 C6 94.971 20.000 3
PHO var_27 C3 C5 C6 C7 -179.970 20.000 3
PHO var_28 C5 C6 C7 C8 -179.962 20.000 3
PHO var_29 C6 C7 C8 C10 -175.017 20.000 3
PHO var_30 C7 C8 C9 H91 -179.983 20.000 3
PHO var_31 C7 C8 C10 C11 174.945 20.000 3
PHO var_32 C8 C10 C11 C12 -179.991 20.000 3
PHO var_33 C10 C11 C12 C13 -179.950 20.000 3
PHO var_34 C11 C12 C13 C15 -175.006 20.000 3
PHO var_35 C12 C13 C14 H141 60.050 20.000 3
PHO var_36 C12 C13 C15 C16 174.969 20.000 3
PHO var_37 C13 C15 C16 C17 179.985 20.000 3
PHO var_38 C15 C16 C17 C18 180.000 20.000 3
PHO var_39 C16 C17 C18 C19 175.037 20.000 3
PHO var_40 C17 C18 C20 H201 -60.020 20.000 3
PHO var_41 C17 C18 C19 H191 60.019 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
PHO chir_01 C2A C1A C3A CAA negativ
PHO chir_02 C3A C2A C4A CMA negativ
PHO chir_03 CBD CHA CAD CGD positiv
PHO chir_04 C8 C7 C9 C10 negativ
PHO chir_05 C13 C12 C14 C15 negativ
PHO chir_06 C18 C17 C19 C20 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
PHO plan-1 CHA 0.020
PHO plan-1 C1A 0.020
PHO plan-1 C4D 0.020
PHO plan-1 CBD 0.020
PHO plan-1 CAD 0.020
PHO plan-1 NA 0.020
PHO plan-1 C2A 0.020
PHO plan-1 ND 0.020
PHO plan-1 C3D 0.020
PHO plan-1 OBD 0.020
PHO plan-1 C1D 0.020
PHO plan-1 C2D 0.020
PHO plan-1 HND 0.020
PHO plan-1 CHD 0.020
PHO plan-1 CMD 0.020
PHO plan-1 HHD 0.020
PHO plan-2 CHB 0.020
PHO plan-2 C4A 0.020
PHO plan-2 C1B 0.020
PHO plan-2 HHB 0.020
PHO plan-2 NB 0.020
PHO plan-2 C2B 0.020
PHO plan-2 C3B 0.020
PHO plan-2 CMB 0.020
PHO plan-2 C4B 0.020
PHO plan-2 CAB 0.020
PHO plan-2 CHC 0.020
PHO plan-2 HNB 0.020
PHO plan-2 HAB 0.020
PHO plan-2 HHC 0.020
PHO plan-3 CHC 0.020
PHO plan-3 C4B 0.020
PHO plan-3 C1C 0.020
PHO plan-3 HHC 0.020
PHO plan-4 CHD 0.020
PHO plan-4 C4C 0.020
PHO plan-4 C1D 0.020
PHO plan-4 HHD 0.020
PHO plan-4 NC 0.020
PHO plan-4 C3C 0.020
PHO plan-4 C1C 0.020
PHO plan-4 C2C 0.020
PHO plan-4 CHC 0.020
PHO plan-4 CMC 0.020
PHO plan-4 CAC 0.020
PHO plan-4 HHC 0.020
PHO plan-5 NA 0.020
PHO plan-5 C1A 0.020
PHO plan-5 C4A 0.020
PHO plan-6 C4A 0.020
PHO plan-6 CHB 0.020
PHO plan-6 NA 0.020
PHO plan-6 C3A 0.020
PHO plan-6 HHB 0.020
PHO plan-7 CGA 0.020
PHO plan-7 CBA 0.020
PHO plan-7 O1A 0.020
PHO plan-7 O2A 0.020
PHO plan-8 CAB 0.020
PHO plan-8 C3B 0.020
PHO plan-8 CBB 0.020
PHO plan-8 HAB 0.020
PHO plan-8 HBB1 0.020
PHO plan-8 HBB2 0.020
PHO plan-9 CGD 0.020
PHO plan-9 CBD 0.020
PHO plan-9 O1D 0.020
PHO plan-9 O2D 0.020
PHO plan-10 C2 0.020
PHO plan-10 C1 0.020
PHO plan-10 C3 0.020
PHO plan-10 H2 0.020
PHO plan-10 C4 0.020
PHO plan-10 C5 0.020
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