# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:23:20 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (8beta,12alpha,13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 8PG  8PG  '(8beta,12alpha,13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid'  ligand  55  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8PG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 8PG  CAA   C  CH3    0  -0.662   9.4642   2.9414  -0.0417
 8PG  CAJ   C  CH2    0  -0.419   7.9756   3.0881   0.2418
 8PG  CAK   C  CH2    0  -0.408   7.1768   1.8516  -0.1507
 8PG  CAO   C  CH2    0  -0.414   5.6853   1.9812   0.1324
 8PG  CAR   C  CH2    0  -0.461   4.9044   0.7410  -0.2812
 8PG  CAV   C  CH1    0   0.002   3.3973   0.8425  -0.0315
 8PG  OAE   O  OH1    0  -0.662   3.0922   1.0501   1.3271
 8PG  CAH   C  C1     0  -0.252   2.6966  -0.3470  -0.6238
 8PG  CAI   C  C1     0  -0.178   1.9019  -1.1909   0.0239
 8PG  CAW   C  CR15   0  -0.395   1.2735  -2.3962  -0.6187
 8PG  CAG   C  CR15   0  -0.143   1.8225  -3.6353   0.0323
 8PG  CAF   C  CR15   0  -0.328   0.9233  -4.2791   0.7788
 8PG  CAU   C  CR5    0   0.377  -0.3705  -3.5867   0.6936
 8PG  OAC   O  O      0  -0.416  -1.3543  -3.8281   1.3605
 8PG  CAX   C  CR15   0  -0.352  -0.2509  -2.5229  -0.3875
 8PG  CAS   C  CH2    0  -0.423  -1.0181  -1.2301  -0.1261
 8PG  CAP   C  CH2    0  -0.417  -2.5150  -1.3369  -0.3948
 8PG  CAM   C  CH2    0  -0.413  -3.2539  -0.0296  -0.1394
 8PG  CAL   C  CH2    0  -0.409  -4.7455  -0.1217  -0.4339
 8PG  CAN   C  CH2    0  -0.402  -5.5036   1.1692  -0.1493
 8PG  CAQ   C  CH2    0  -0.581  -6.9874   1.0542  -0.4574
 8PG  CAT   C  C      0   0.409  -7.8421   2.3034  -0.1820
 8PG  OAD   O  O      0  -0.610  -7.2893   3.2838   0.3548
 8PG  OAB   O  OC    -1  -0.635  -9.0440   2.2280  -0.5172
 8PG  HAA1  H  HCH3   0   0.226  10.0190   3.8366   0.2417
 8PG  HAA2  H  HCH3   0   0.216   9.8877   2.1009   0.5116
 8PG  HAA3  H  HCH3   0   0.216   9.6460   2.7600  -1.1026
 8PG  HAJ1  H  HCH2   0   0.211   7.8235   3.2945   1.3059
 8PG  HAJ2  H  HCH2   0   0.211   7.5824   3.9578  -0.2939
 8PG  HAK1  H  HCH2   0   0.207   7.3281   1.6449  -1.2162
 8PG  HAK2  H  HCH2   0   0.208   7.5735   0.9808   0.3836
 8PG  HAO1  H  HCH2   0   0.214   5.5362   2.1795   1.1974
 8PG  HAO2  H  HCH2   0   0.211   5.2880   2.8530  -0.3998
 8PG  HAR1  H  HCH2   0   0.227   5.0648   0.5500  -1.3470
 8PG  HAR2  H  HCH2   0   0.224   5.2941  -0.1401   0.2436
 8PG  HAV   H  HCH1   0   0.236   3.0325   1.7372  -0.5523
 8PG  HAE   H  HOH1   0   0.445   3.4861   0.3339   1.8377
 8PG  HAH   H  H      0   0.245   2.8910  -0.5115  -1.6812
 8PG  HAI   H  H      0   0.246   1.6901  -1.0472   1.0802
 8PG  HAW   H  HCR5   0   0.277   1.5121  -2.3861  -1.6859
 8PG  HAG   H  HCR5   0   0.281   2.8621  -3.9165  -0.0789
 8PG  HAF   H  HCR5   0   0.270   1.0952  -5.1587   1.3839
 8PG  HAX   H  HCR5   0   0.291  -0.6623  -2.9907  -1.2929
 8PG  HAS1  H  HCH2   0   0.223  -0.8495  -0.8932   0.9012
 8PG  HAS2  H  HCH2   0   0.232  -0.6024  -0.4465  -0.7669
 8PG  HAP1  H  HCH2   0   0.208  -2.6673  -1.6440  -1.4358
 8PG  HAP2  H  HCH2   0   0.223  -2.9519  -2.1254   0.2218
 8PG  HAM1  H  HCH2   0   0.206  -3.1087   0.2716   0.9042
 8PG  HAM2  H  HCH2   0   0.205  -2.8103   0.7677  -0.7467
 8PG  HAL1  H  HCH2   0   0.202  -4.8879  -0.4068  -1.4828
 8PG  HAL2  H  HCH2   0   0.202  -5.1802  -0.9364   0.1571
 8PG  HAN1  H  HCH2   0   0.200  -5.3635   1.4461   0.8997
 8PG  HAN2  H  HCH2   0   0.199  -5.0634   1.9829  -0.7343
 8PG  HAQ1  H  HCH2   0   0.214  -7.1236   0.7681  -1.5068
 8PG  HAQ2  H  HCH2   0   0.217  -7.4139   0.2212   0.1154

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
_chem_comp_bond.value_dist_neutron
 8PG  CAA  CAJ   single  1.522  0.020  1.522
 8PG  CAA  HAA1  single  0.970  0.020  1.090
 8PG  CAA  HAA2  single  0.970  0.020  1.090
 8PG  CAA  HAA3  single  0.970  0.020  1.090
 8PG  CAJ  CAK   single  1.524  0.020  1.524
 8PG  CAJ  HAJ1  single  0.970  0.020  1.090
 8PG  CAJ  HAJ2  single  0.970  0.020  1.090
 8PG  CAK  CAO   single  1.524  0.020  1.524
 8PG  CAK  HAK1  single  0.970  0.020  1.090
 8PG  CAK  HAK2  single  0.970  0.020  1.090
 8PG  CAO  CAR   single  1.523  0.020  1.523
 8PG  CAO  HAO1  single  0.970  0.020  1.090
 8PG  CAO  HAO2  single  0.970  0.020  1.090
 8PG  CAR  CAV   single  1.531  0.020  1.531
 8PG  CAR  HAR1  single  0.970  0.020  1.090
 8PG  CAR  HAR2  single  0.970  0.020  1.090
 8PG  CAV  OAE   single  1.408  0.020  1.408
 8PG  CAV  CAH   single  1.502  0.020  1.502
 8PG  CAV  HAV   single  0.970  0.020  1.090
 8PG  OAE  HAE   single  0.850  0.020  0.980
 8PG  CAH  CAI   double  1.328  0.020  1.328
 8PG  CAH  HAH   single  0.930  0.020  1.080
 8PG  CAI  CAW   single  1.503  0.020  1.503
 8PG  CAI  HAI   single  0.930  0.020  1.080
 8PG  CAW  CAG   single  1.504  0.020  1.504
 8PG  CAW  CAX   single  1.547  0.020  1.547
 8PG  CAW  HAW   single  0.970  0.020  1.090
 8PG  CAG  CAF   double  1.334  0.020  1.334
 8PG  CAG  HAG   single  0.930  0.020  1.080
 8PG  CAF  CAU   single  1.470  0.020  1.470
 8PG  CAF  HAF   single  0.930  0.020  1.080
 8PG  CAU  OAC   double  1.213  0.020  1.213
 8PG  CAU  CAX   single  1.521  0.020  1.521
 8PG  CAX  CAS   single  1.526  0.020  1.526
 8PG  CAX  HAX   single  0.970  0.020  1.090
 8PG  CAS  CAP   single  1.525  0.020  1.525
 8PG  CAS  HAS1  single  0.970  0.020  1.090
 8PG  CAS  HAS2  single  0.970  0.020  1.090
 8PG  CAP  CAM   single  1.523  0.020  1.523
 8PG  CAP  HAP1  single  0.970  0.020  1.090
 8PG  CAP  HAP2  single  0.970  0.020  1.090
 8PG  CAM  CAL   single  1.523  0.020  1.523
 8PG  CAM  HAM1  single  0.970  0.020  1.090
 8PG  CAM  HAM2  single  0.970  0.020  1.090
 8PG  CAL  CAN   single  1.524  0.020  1.524
 8PG  CAL  HAL1  single  0.970  0.020  1.090
 8PG  CAL  HAL2  single  0.970  0.020  1.090
 8PG  CAN  CAQ   single  1.520  0.020  1.520
 8PG  CAN  HAN1  single  0.970  0.020  1.090
 8PG  CAN  HAN2  single  0.970  0.020  1.090
 8PG  CAQ  CAT   single  1.538  0.020  1.538
 8PG  CAQ  HAQ1  single  0.970  0.020  1.090
 8PG  CAQ  HAQ2  single  0.970  0.020  1.090
 8PG  CAT  OAD   deloc   1.247  0.020  1.247
 8PG  CAT  OAB   deloc   1.250  0.020  1.250

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
 8PG  HAA3  CAA  HAA2  107.46  3.000
 8PG  HAA3  CAA  HAA1  107.71  3.000
 8PG  HAA2  CAA  HAA1  107.63  3.000
 8PG  HAA3  CAA  CAJ   111.09  3.000
 8PG  HAA2  CAA  CAJ   111.05  3.000
 8PG  HAA1  CAA  CAJ   111.71  3.000
 8PG  HAJ2  CAJ  HAJ1  106.03  3.000
 8PG  HAJ2  CAJ  CAK   109.30  3.000
 8PG  HAJ1  CAJ  CAK   109.31  3.000
 8PG  HAJ2  CAJ  CAA   109.68  3.000
 8PG  HAJ1  CAJ  CAA   109.58  3.000
 8PG  CAK   CAJ  CAA   112.73  3.000
 8PG  HAK2  CAK  HAK1  105.91  3.000
 8PG  HAK2  CAK  CAO   109.35  3.000
 8PG  HAK1  CAK  CAO   109.38  3.000
 8PG  HAK2  CAK  CAJ   109.24  3.000
 8PG  HAK1  CAK  CAJ   109.34  3.000
 8PG  CAO   CAK  CAJ   113.35  3.000
 8PG  HAO2  CAO  HAO1  106.22  3.000
 8PG  HAO2  CAO  CAR   109.27  3.000
 8PG  HAO1  CAO  CAR   110.02  3.000
 8PG  HAO2  CAO  CAK   109.41  3.000
 8PG  HAO1  CAO  CAK   109.26  3.000
 8PG  CAR   CAO  CAK   112.47  3.000
 8PG  HAR2  CAR  HAR1  105.88  3.000
 8PG  HAR2  CAR  CAV   108.96  3.000
 8PG  HAR1  CAR  CAV   108.34  3.000
 8PG  HAR2  CAR  CAO   110.00  3.000
 8PG  HAR1  CAR  CAO   109.35  3.000
 8PG  CAV   CAR  CAO   113.98  3.000
 8PG  HAV   CAV  CAH   107.66  3.000
 8PG  HAV   CAV  OAE   105.40  3.000
 8PG  CAH   CAV  OAE   113.34  3.000
 8PG  HAV   CAV  CAR   107.69  3.000
 8PG  CAH   CAV  CAR   110.02  3.000
 8PG  OAE   CAV  CAR   112.36  3.000
 8PG  HAE   OAE  CAV   108.25  3.000
 8PG  HAH   CAH  CAI   119.01  3.000
 8PG  HAH   CAH  CAV   114.82  3.000
 8PG  CAI   CAH  CAV   126.16  3.000
 8PG  HAI   CAI  CAW   116.10  3.000
 8PG  HAI   CAI  CAH   120.44  3.000
 8PG  CAW   CAI  CAH   123.45  3.000
 8PG  HAW   CAW  CAX   111.20  3.000
 8PG  HAW   CAW  CAG   110.51  3.000
 8PG  CAX   CAW  CAG   103.16  3.000
 8PG  HAW   CAW  CAI   108.57  3.000
 8PG  CAX   CAW  CAI   114.44  3.000
 8PG  CAG   CAW  CAI   108.84  3.000
 8PG  HAG   CAG  CAF   125.40  3.000
 8PG  HAG   CAG  CAW   121.35  3.000
 8PG  CAF   CAG  CAW   113.19  3.000
 8PG  HAF   CAF  CAU   123.74  3.000
 8PG  HAF   CAF  CAG   126.76  3.000
 8PG  CAU   CAF  CAG   109.48  3.000
 8PG  CAX   CAU  OAC   126.42  3.000
 8PG  CAX   CAU  CAF   107.54  3.000
 8PG  OAC   CAU  CAF   126.04  3.000
 8PG  HAX   CAX  CAS   108.28  3.000
 8PG  HAX   CAX  CAU   104.97  3.000
 8PG  CAS   CAX  CAU   115.54  3.000
 8PG  HAX   CAX  CAW   106.30  3.000
 8PG  CAS   CAX  CAW   116.85  3.000
 8PG  CAU   CAX  CAW   103.94  3.000
 8PG  HAS2  CAS  HAS1  105.71  3.000
 8PG  HAS2  CAS  CAP   108.66  3.000
 8PG  HAS1  CAS  CAP   109.78  3.000
 8PG  HAS2  CAS  CAX   108.38  3.000
 8PG  HAS1  CAS  CAX   110.14  3.000
 8PG  CAP   CAS  CAX   113.84  3.000
 8PG  HAP2  CAP  HAP1  106.16  3.000
 8PG  HAP2  CAP  CAM   109.32  3.000
 8PG  HAP1  CAP  CAM   109.41  3.000
 8PG  HAP2  CAP  CAS   110.11  3.000
 8PG  HAP1  CAP  CAS   108.87  3.000
 8PG  CAM   CAP  CAS   112.75  3.000
 8PG  HAM2  CAM  HAM1  105.91  3.000
 8PG  HAM2  CAM  CAL   109.46  3.000
 8PG  HAM1  CAM  CAL   109.30  3.000
 8PG  HAM2  CAM  CAP   109.58  3.000
 8PG  HAM1  CAM  CAP   109.35  3.000
 8PG  CAL   CAM  CAP   113.00  3.000
 8PG  HAL2  CAL  HAL1  105.73  3.000
 8PG  HAL2  CAL  CAN   109.37  3.000
 8PG  HAL1  CAL  CAN   109.53  3.000
 8PG  HAL2  CAL  CAM   109.20  3.000
 8PG  HAL1  CAL  CAM   109.14  3.000
 8PG  CAN   CAL  CAM   113.56  3.000
 8PG  HAN2  CAN  HAN1  105.84  3.000
 8PG  HAN2  CAN  CAQ   109.91  3.000
 8PG  HAN1  CAN  CAQ   109.79  3.000
 8PG  HAN2  CAN  CAL   109.26  3.000
 8PG  HAN1  CAN  CAL   109.26  3.000
 8PG  CAQ   CAN  CAL   112.56  3.000
 8PG  HAQ2  CAQ  HAQ1  104.67  3.000
 8PG  HAQ2  CAQ  CAT   107.89  3.000
 8PG  HAQ1  CAQ  CAT   108.32  3.000
 8PG  HAQ2  CAQ  CAN   109.34  3.000
 8PG  HAQ1  CAQ  CAN   109.58  3.000
 8PG  CAT   CAQ  CAN   116.40  3.000
 8PG  OAB   CAT  OAD   126.09  3.000
 8PG  OAB   CAT  CAQ   115.92  3.000
 8PG  OAD   CAT  CAQ   117.99  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
 8PG  Var_01  CAU   CAF  CAG  CAW     2.03  30.0  1
 8PG  Var_02  CAX   CAU  CAF  CAG     8.78  30.0  1
 8PG  Var_03  CAW   CAI  CAH  CAV  -177.49   0.0  2
 8PG  Var_04  CAM   CAP  CAS  CAX  -179.43  30.0  3
 8PG  Var_05  CAO   CAK  CAJ  CAA   179.77  30.0  3
 8PG  Var_06  CAR   CAO  CAK  CAJ   179.38  30.0  3
 8PG  Var_07  CAV   CAR  CAO  CAK  -179.12  30.0  3
 8PG  Var_08  CAL   CAM  CAP  CAS   178.80  30.0  3
 8PG  Var_09  CAN   CAL  CAM  CAP   178.55  30.0  3
 8PG  Var_10  CAQ   CAN  CAL  CAM   179.71  30.0  3
 8PG  Var_11  CAT   CAQ  CAN  CAL   179.14  30.0  3
 8PG  Var_12  OAD   CAT  CAQ  CAN    -4.82  30.0  3
 8PG  Var_13  HAA1  CAA  CAJ  CAK   179.78  30.0  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
 8PG  chir_01  CAV  CAR  OAE  CAH  positiv
 8PG  chir_02  CAW  CAX  CAG  CAI  positiv
 8PG  chir_03  CAX  CAW  CAU  CAS  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
 8PG  plan-1  CAF  0.020
 8PG  plan-1  CAU  0.020
 8PG  plan-1  OAC  0.020
 8PG  plan-1  CAX  0.020
 8PG  plan-2  CAQ  0.020
 8PG  plan-2  CAT  0.020
 8PG  plan-2  OAD  0.020
 8PG  plan-2  OAB  0.020
 8PG  plan-3  CAV  0.020
 8PG  plan-3  CAH  0.020
 8PG  plan-3  CAI  0.020
 8PG  plan-3  CAW  0.020
 8PG  plan-3  HAH  0.020
 8PG  plan-3  HAI  0.020

