# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:29:56 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H](O)C\C=C/1[C@@H](C\C=C/CCCC(O)=O)C=CC/1=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
 PJ2  PJ2  '(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid'  ligand  53  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PJ2
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
 PJ2  CAA   C  CH3    0  -0.662   8.2356   3.5675  -0.6846
 PJ2  OAB   O  O      0  -0.609  -5.8750   3.3466  -0.7014
 PJ2  OAD   O  OC    -1  -0.634  -5.4288   4.2299   1.2932
 PJ2  OAE   O  OH1    0  -0.666   2.0186   1.3741   0.8677
 PJ2  CAF   C  C1     0  -0.196  -4.3072  -1.5986  -0.4512
 PJ2  CAG   C  C1     0  -0.235  -3.3024  -2.2226  -1.0633
 PJ2  CAH   C  CR15   0  -0.316  -0.1105  -4.8030   0.0456
 PJ2  CAI   C  CR15   0  -0.169  -1.2971  -4.1892   0.0631
 PJ2  CAK   C  CH2    0  -0.418   6.7185   3.4439  -0.7154
 PJ2  CAL   C  CH2    0  -0.487  -4.2080  -0.4509   0.5029
 PJ2  CAM   C  CH2    0  -0.492  -1.8429  -1.9128  -0.8996
 PJ2  CAN   C  CH2    0  -0.513   2.3583  -1.0279   0.6397
 PJ2  CAO   C  CH2    0  -0.407   6.2267   2.0834  -0.2361
 PJ2  CAP   C  CH2    0  -0.403  -4.8254   0.8301  -0.0632
 PJ2  CAQ   C  CH2    0  -0.410   4.7097   1.9454  -0.2644
 PJ2  CAR   C  CH2    0  -0.582  -4.8136   1.9703   0.9413
 PJ2  CAS   C  CH2    0  -0.448   4.2394   0.5844   0.2330
 PJ2  CAT   C  C      0   0.411  -5.4284   3.2973   0.4615
 PJ2  CAU   C  CR5    0   0.306   0.9658  -3.8196   0.2399
 PJ2  CAV   C  CR5    0   0.009   0.3031  -2.4961   0.3601
 PJ2  CAW   C  CH1    0   0.032   2.7306   0.3775   0.1610
 PJ2  CAX   C  CR15   0  -0.345  -1.1889  -2.7058   0.2485
 PJ2  HAA   H  HCH3   0   0.215   8.6234   3.4133   0.3243
 PJ2  HAAA  H  HCH3   0   0.216   8.7035   2.8244  -1.3330
 PJ2  HAAB  H  HCH3   0   0.226   8.5657   4.5518  -1.0184
 PJ2  HOAE  H  HOH1   0   0.442   2.2996   1.3471   1.7893
 PJ2  HAF   H  H      0   0.232  -5.3177  -1.9348  -0.6691
 PJ2  HAG   H  H      0   0.237  -3.5445  -3.0462  -1.7281
 PJ2  HAH   H  HCR5   0   0.267   0.0651  -5.8630  -0.0751
 PJ2  HAI   H  HCR5   0   0.278  -2.2528  -4.6853  -0.0455
 PJ2  HAJ   H  H      0   0.252   0.2446  -0.4443   0.6230
 PJ2  HAK   H  HCH2   0   0.210   6.2727   4.2281  -0.0957
 PJ2  HAKA  H  HCH2   0   0.210   6.3578   3.6217  -1.7332
 PJ2  HAL   H  HCH2   0   0.228  -4.7325  -0.7177   1.4274
 PJ2  HALA  H  HCH2   0   0.222  -3.1700  -0.2638   0.7890
 PJ2  HAM   H  HCH2   0   0.249  -1.3125  -2.1427  -1.8267
 PJ2  HAMA  H  HCH2   0   0.250  -1.6917  -0.8483  -0.7093
 PJ2  HAN   H  HCH2   0   0.250   2.6663  -1.1307   1.6894
 PJ2  HANA  H  HCH2   0   0.260   2.9368  -1.7686   0.0893
 PJ2  HAO   H  HCH2   0   0.206   6.6757   1.2975  -0.8539
 PJ2  HAOA  H  HCH2   0   0.206   6.5883   1.9081   0.7835
 PJ2  HAP   H  HCH2   0   0.210  -4.2812   1.1183  -0.9664
 PJ2  HAPA  H  HCH2   0   0.208  -5.8520   0.6249  -0.3799
 PJ2  HAQ   H  HCH2   0   0.213   4.2633   2.7382   0.3423
 PJ2  HAQA  H  HCH2   0   0.209   4.3511   2.1038  -1.2876
 PJ2  HAR   H  HCH2   0   0.218  -5.3373   1.6596   1.8533
 PJ2  HARA  H  HCH2   0   0.218  -3.7844   2.1689   1.2631
 PJ2  HAS   H  HCH2   0   0.222   4.7218  -0.2023  -0.3557
 PJ2  HASA  H  HCH2   0   0.215   4.5730   0.4328   1.2677
 PJ2  HAW   H  HCH1   0   0.225   2.4131   0.4864  -0.8823
 PJ2  HAX   H  HCR5   0   0.280  -1.6941  -2.4237   1.1805
 PJ2  CAJ   C  C1     0  -0.214   0.8955  -1.3117   0.5366
 PJ2  OAC   O  O      0  -0.426   2.1575  -4.0640   0.3027

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
 PJ2  CAA  CAK   single  1.522  0.020  1.522
 PJ2  OAB  CAT   deloc   1.247  0.020  1.247
 PJ2  OAC  CAU   double  1.218  0.020  1.218
 PJ2  OAD  CAT   deloc   1.250  0.020  1.250
 PJ2  OAE  CAW   single  1.414  0.020  1.414
 PJ2  CAF  CAG   double  1.332  0.020  1.332
 PJ2  CAF  CAL   single  1.496  0.020  1.496
 PJ2  CAG  CAM   single  1.501  0.020  1.501
 PJ2  CAH  CAI   double  1.336  0.020  1.336
 PJ2  CAH  CAU   single  1.471  0.020  1.471
 PJ2  CAI  CAX   single  1.499  0.020  1.499
 PJ2  CAJ  CAN   single  1.494  0.020  1.494
 PJ2  CAJ  CAV   double  1.336  0.020  1.336
 PJ2  CAK  CAO   single  1.524  0.020  1.524
 PJ2  CAL  CAP   single  1.531  0.020  1.531
 PJ2  CAM  CAX   single  1.541  0.020  1.541
 PJ2  CAN  CAW   single  1.531  0.020  1.531
 PJ2  CAO  CAQ   single  1.524  0.020  1.524
 PJ2  CAP  CAR   single  1.520  0.020  1.520
 PJ2  CAQ  CAS   single  1.523  0.020  1.523
 PJ2  CAR  CAT   single  1.539  0.020  1.539
 PJ2  CAS  CAW   single  1.525  0.020  1.525
 PJ2  CAU  CAV   single  1.485  0.020  1.485
 PJ2  CAV  CAX   single  1.511  0.020  1.511
 PJ2  CAA  HAA   single  0.970  0.020  1.090
 PJ2  CAA  HAAA  single  0.970  0.020  1.090
 PJ2  CAA  HAAB  single  0.970  0.020  1.090
 PJ2  OAE  HOAE  single  0.850  0.020  0.980
 PJ2  CAF  HAF   single  0.930  0.020  1.080
 PJ2  CAG  HAG   single  0.930  0.020  1.080
 PJ2  CAH  HAH   single  0.930  0.020  1.080
 PJ2  CAI  HAI   single  0.930  0.020  1.080
 PJ2  CAJ  HAJ   single  0.930  0.020  1.080
 PJ2  CAK  HAK   single  0.970  0.020  1.090
 PJ2  CAK  HAKA  single  0.970  0.020  1.090
 PJ2  CAL  HAL   single  0.970  0.020  1.090
 PJ2  CAL  HALA  single  0.970  0.020  1.090
 PJ2  CAM  HAM   single  0.970  0.020  1.090
 PJ2  CAM  HAMA  single  0.970  0.020  1.090
 PJ2  CAN  HAN   single  0.970  0.020  1.090
 PJ2  CAN  HANA  single  0.970  0.020  1.090
 PJ2  CAO  HAO   single  0.970  0.020  1.090
 PJ2  CAO  HAOA  single  0.970  0.020  1.090
 PJ2  CAP  HAP   single  0.970  0.020  1.090
 PJ2  CAP  HAPA  single  0.970  0.020  1.090
 PJ2  CAQ  HAQ   single  0.970  0.020  1.090
 PJ2  CAQ  HAQA  single  0.970  0.020  1.090
 PJ2  CAR  HAR   single  0.970  0.020  1.090
 PJ2  CAR  HARA  single  0.970  0.020  1.090
 PJ2  CAS  HAS   single  0.970  0.020  1.090
 PJ2  CAS  HASA  single  0.970  0.020  1.090
 PJ2  CAW  HAW   single  0.970  0.020  1.090
 PJ2  CAX  HAX   single  0.970  0.020  1.090

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
 PJ2  HAAB  CAA  HAAA  107.63  3.000
 PJ2  HAAB  CAA  HAA   107.62  3.000
 PJ2  HAAA  CAA  HAA   107.49  3.000
 PJ2  HAAB  CAA  CAK   111.64  3.000
 PJ2  HAAA  CAA  CAK   111.09  3.000
 PJ2  HAA   CAA  CAK   111.17  3.000
 PJ2  HOAE  OAE  CAW   108.14  3.000
 PJ2  HAF   CAF  CAL   115.27  3.000
 PJ2  HAF   CAF  CAG   117.66  3.000
 PJ2  CAL   CAF  CAG   127.06  3.000
 PJ2  HAG   CAG  CAM   116.12  3.000
 PJ2  HAG   CAG  CAF   117.94  3.000
 PJ2  CAM   CAG  CAF   125.93  3.000
 PJ2  HAH   CAH  CAU   123.46  3.000
 PJ2  HAH   CAH  CAI   126.59  3.000
 PJ2  CAU   CAH  CAI   109.94  3.000
 PJ2  HAI   CAI  CAX   121.99  3.000
 PJ2  HAI   CAI  CAH   124.92  3.000
 PJ2  CAX   CAI  CAH   113.09  3.000
 PJ2  HAKA  CAK  HAK   106.02  3.000
 PJ2  HAKA  CAK  CAO   109.34  3.000
 PJ2  HAK   CAK  CAO   109.28  3.000
 PJ2  HAKA  CAK  CAA   109.51  3.000
 PJ2  HAK   CAK  CAA   109.65  3.000
 PJ2  CAO   CAK  CAA   112.81  3.000
 PJ2  HALA  CAL  HAL   105.98  3.000
 PJ2  HALA  CAL  CAP   109.68  3.000
 PJ2  HAL   CAL  CAP   108.83  3.000
 PJ2  HALA  CAL  CAF   111.18  3.000
 PJ2  HAL   CAL  CAF   108.63  3.000
 PJ2  CAP   CAL  CAF   112.31  3.000
 PJ2  HAMA  CAM  HAM   106.61  3.000
 PJ2  HAMA  CAM  CAX   108.24  3.000
 PJ2  HAM   CAM  CAX   108.54  3.000
 PJ2  HAMA  CAM  CAG   110.79  3.000
 PJ2  HAM   CAM  CAG   109.64  3.000
 PJ2  CAX   CAM  CAG   112.81  3.000
 PJ2  HANA  CAN  HAN   105.68  3.000
 PJ2  HANA  CAN  CAW   109.71  3.000
 PJ2  HAN   CAN  CAW   108.45  3.000
 PJ2  HANA  CAN  CAJ   110.86  3.000
 PJ2  HAN   CAN  CAJ   108.82  3.000
 PJ2  CAW   CAN  CAJ   113.02  3.000
 PJ2  HAOA  CAO  HAO   105.94  3.000
 PJ2  HAOA  CAO  CAQ   109.35  3.000
 PJ2  HAO   CAO  CAQ   109.42  3.000
 PJ2  HAOA  CAO  CAK   109.20  3.000
 PJ2  HAO   CAO  CAK   109.31  3.000
 PJ2  CAQ   CAO  CAK   113.35  3.000
 PJ2  HAPA  CAP  HAP   106.11  3.000
 PJ2  HAPA  CAP  CAR   109.84  3.000
 PJ2  HAP   CAP  CAR   110.15  3.000
 PJ2  HAPA  CAP  CAL   109.19  3.000
 PJ2  HAP   CAP  CAL   108.99  3.000
 PJ2  CAR   CAP  CAL   112.36  3.000
 PJ2  HAQA  CAQ  HAQ   106.24  3.000
 PJ2  HAQA  CAQ  CAS   109.45  3.000
 PJ2  HAQ   CAQ  CAS   109.91  3.000
 PJ2  HAQA  CAQ  CAO   109.27  3.000
 PJ2  HAQ   CAQ  CAO   109.30  3.000
 PJ2  CAS   CAQ  CAO   112.47  3.000
 PJ2  HARA  CAR  HAR   104.80  3.000
 PJ2  HARA  CAR  CAT   108.07  3.000
 PJ2  HAR   CAR  CAT   108.22  3.000
 PJ2  HARA  CAR  CAP   109.71  3.000
 PJ2  HAR   CAR  CAP   109.48  3.000
 PJ2  CAT   CAR  CAP   115.96  3.000
 PJ2  HASA  CAS  HAS   105.90  3.000
 PJ2  HASA  CAS  CAW   109.06  3.000
 PJ2  HAS   CAS  CAW   108.25  3.000
 PJ2  HASA  CAS  CAQ   109.71  3.000
 PJ2  HAS   CAS  CAQ   109.30  3.000
 PJ2  CAW   CAS  CAQ   114.28  3.000
 PJ2  CAR   CAT  OAD   115.86  3.000
 PJ2  CAR   CAT  OAB   117.90  3.000
 PJ2  OAD   CAT  OAB   126.24  3.000
 PJ2  CAV   CAU  CAH   106.26  3.000
 PJ2  CAV   CAU  OAC   127.68  3.000
 PJ2  CAH   CAU  OAC   126.06  3.000
 PJ2  CAX   CAV  CAU   108.12  3.000
 PJ2  CAX   CAV  CAJ   124.80  3.000
 PJ2  CAU   CAV  CAJ   127.08  3.000
 PJ2  HAW   CAW  CAS   108.55  3.000
 PJ2  HAW   CAW  CAN   108.57  3.000
 PJ2  CAS   CAW  CAN   110.52  3.000
 PJ2  HAW   CAW  OAE   105.06  3.000
 PJ2  CAS   CAW  OAE   112.28  3.000
 PJ2  CAN   CAW  OAE   111.61  3.000
 PJ2  HAX   CAX  CAV   110.87  3.000
 PJ2  HAX   CAX  CAM   107.77  3.000
 PJ2  CAV   CAX  CAM   113.75  3.000
 PJ2  HAX   CAX  CAI   109.05  3.000
 PJ2  CAV   CAX  CAI   102.58  3.000
 PJ2  CAM   CAX  CAI   112.74  3.000
 PJ2  HAJ   CAJ  CAV   116.88  3.000
 PJ2  HAJ   CAJ  CAN   115.40  3.000
 PJ2  CAV   CAJ  CAN   127.72  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
 PJ2  Var_01  CAX  CAV  CAU  CAH     0.57  30.0  1
 PJ2  Var_02  CAV  CAU  CAH  CAI    -0.93  30.0  1
 PJ2  Var_03  CAX  CAI  CAH  CAU     0.95  30.0  1
 PJ2  Var_04  CAX  CAM  CAG  CAF    89.34  30.0  3
 PJ2  Var_05  CAW  CAN  CAJ  CAV   151.74  30.0  3
 PJ2  Var_06  CAM  CAG  CAF  CAL     1.17   0.0  2
 PJ2  Var_07  CAQ  CAO  CAK  CAA  -179.89  30.0  3
 PJ2  Var_08  CAP  CAR  CAT  OAB    -0.59  30.0  3
 PJ2  Var_09  CAR  CAP  CAL  CAF   175.96  30.0  3
 PJ2  Var_10  CAP  CAL  CAF  CAG   113.79  30.0  3
 PJ2  Var_11  CAS  CAQ  CAO  CAK  -179.36  30.0  3
 PJ2  Var_12  CAT  CAR  CAP  CAL  -179.45  30.0  3
 PJ2  Var_13  CAW  CAS  CAQ  CAO  -177.28  30.0  3
 PJ2  Var_14  HAA  CAA  CAK  CAO   -59.04  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
 PJ2  chir_01  CAW  OAE  CAN  CAS  positiv
 PJ2  chir_02  CAX  CAI  CAM  CAV  positiv

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
 PJ2  plan-1  CAH  0.020
 PJ2  plan-1  CAU  0.020
 PJ2  plan-1  CAV  0.020
 PJ2  plan-1  OAC  0.020
 PJ2  plan-2  OAB  0.020
 PJ2  plan-2  OAD  0.020
 PJ2  plan-2  CAR  0.020
 PJ2  plan-2  CAT  0.020
 PJ2  plan-3  CAF  0.020
 PJ2  plan-3  CAG  0.020
 PJ2  plan-3  CAL  0.020
 PJ2  plan-3  CAM  0.020
 PJ2  plan-3  HAF  0.020
 PJ2  plan-3  HAG  0.020
 PJ2  plan-4  CAN  0.020
 PJ2  plan-4  CAU  0.020
 PJ2  plan-4  CAV  0.020
 PJ2  plan-4  CAX  0.020
 PJ2  plan-4  HAJ  0.020
 PJ2  plan-4  CAJ  0.020

