# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:41:09 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(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
 243  243  '(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid'  ligand  52  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_243
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
 243  OAS   O  OC    -1  -0.635  -9.6460  -1.8798  -0.0794
 243  CAA   C  C      0   0.410  -8.7271  -1.2457   0.4831
 243  OAT   O  O      0  -0.610  -8.7521  -0.7890   1.6430
 243  CAB   C  CH2    0  -0.581  -7.4560  -1.0209  -0.3542
 243  CAC   C  CH2    0  -0.402  -6.3488  -0.2145   0.3044
 243  CAD   C  CH2    0  -0.409  -5.1353  -0.0348  -0.6002
 243  CAE   C  CH2    0  -0.411  -4.0233   0.7883   0.0382
 243  CAF   C  CH2    0  -0.413  -2.8129   0.9691  -0.8692
 243  CAG   C  CH2    0  -0.414  -1.7215   1.8303  -0.2465
 243  CAH   C  CH2    0  -0.491  -0.5025   1.9958  -1.1586
 243  CAI   C  C1     0  -0.221   0.4903   2.9574  -0.5896
 243  CAJ   C  C1     0  -0.246   1.7063   2.6871  -0.0993
 243  CAK   C  C1     0  -0.264   2.3456   1.3828  -0.0372
 243  CAL   C  C1     0  -0.263   3.5457   1.1928   0.5183
 243  CAM   C  CH1    0   0.009   4.2701  -0.1170   0.6261
 243  OAU   O  OH1    0  -0.661   3.5865  -1.1828   0.0090
 243  CAN   C  CH2    0  -0.461   5.7102   0.0202   0.1257
 243  CAO   C  CH2    0  -0.413   6.5592  -1.2222   0.3615
 243  CAP   C  CH2    0  -0.408   8.0140  -1.0254  -0.0448
 243  CAQ   C  CH2    0  -0.418   8.8824  -2.2495   0.2186
 243  CAR   C  CH3    0  -0.663  10.3383  -2.0346  -0.1704
 243  HAB   H  HCH2   0   0.216  -7.0663  -2.0022  -0.6516
 243  HABA  H  HCH2   0   0.215  -7.7466  -0.5401  -1.2958
 243  HAC   H  HCH2   0   0.200  -6.7294   0.7698   0.5938
 243  HACA  H  HCH2   0   0.200  -6.0379  -0.7010   1.2339
 243  HAD   H  HCH2   0   0.202  -4.7415  -1.0177  -0.8838
 243  HADA  H  HCH2   0   0.202  -5.4440   0.4453  -1.5361
 243  HAE   H  HCH2   0   0.205  -4.4169   1.7723   0.3174
 243  HAEA  H  HCH2   0   0.206  -3.7106   0.3116   0.9739
 243  HAF   H  HCH2   0   0.209  -2.4011  -0.0130  -1.1273
 243  HAFA  H  HCH2   0   0.209  -3.1307   1.4222  -1.8149
 243  HAG   H  HCH2   0   0.215  -2.1318   2.8167  -0.0053
 243  HAGA  H  HCH2   0   0.217  -1.4024   1.3915   0.7040
 243  HAH   H  HCH2   0   0.233  -0.0566   1.0170  -1.3479
 243  HAHA  H  HCH2   0   0.232  -0.8421   2.3726  -2.1296
 243  HAI   H  H      0   0.236   0.1570   3.9906  -0.5481
 243  HAJ   H  H      0   0.235   2.2827   3.5154   0.3033
 243  HAK   H  H      0   0.241   1.8127   0.5352  -0.4548
 243  HAL   H  H      0   0.245   4.0704   2.0429   0.9486
 243  HAM   H  HCH1   0   0.236   4.3202  -0.3820   1.6906
 243  HOAU  H  HOH1   0   0.444   3.5988  -1.0368  -0.9437
 243  HAN   H  HCH2   0   0.225   5.7015   0.2765  -0.9405
 243  HANA  H  HCH2   0   0.226   6.1694   0.8727   0.6363
 243  HAO   H  HCH2   0   0.210   6.5140  -1.4904   1.4231
 243  HAOA  H  HCH2   0   0.215   6.1404  -2.0714  -0.1858
 243  HAP   H  HCH2   0   0.208   8.0656  -0.7665  -1.1083
 243  HAPA  H  HCH2   0   0.207   8.4291  -0.1665   0.4946
 243  HAQ   H  HCH2   0   0.210   8.8221  -2.5116   1.2795
 243  HAQA  H  HCH2   0   0.211   8.4770  -3.1069  -0.3276
 243  HAR   H  HCH3   0   0.226  10.9445  -2.9177   0.0345
 243  HARA  H  HCH3   0   0.216  10.4342  -1.8064  -1.2337
 243  HARB  H  HCH3   0   0.216  10.7729  -1.2004   0.3839

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
 243  CAA  OAS   deloc   1.250  0.020  1.250
 243  CAB  CAA   single  1.539  0.020  1.539
 243  CAA  OAT   deloc   1.247  0.020  1.247
 243  CAB  CAC   single  1.520  0.020  1.520
 243  CAB  HAB   single  0.970  0.020  1.090
 243  CAB  HABA  single  0.970  0.020  1.090
 243  CAC  CAD   single  1.524  0.020  1.524
 243  CAC  HAC   single  0.970  0.020  1.090
 243  CAC  HACA  single  0.970  0.020  1.090
 243  CAE  CAD   single  1.524  0.020  1.524
 243  CAD  HAD   single  0.970  0.020  1.090
 243  CAD  HADA  single  0.970  0.020  1.090
 243  CAE  CAF   single  1.524  0.020  1.524
 243  CAE  HAE   single  0.970  0.020  1.090
 243  CAE  HAEA  single  0.970  0.020  1.090
 243  CAG  CAF   single  1.523  0.020  1.523
 243  CAF  HAF   single  0.970  0.020  1.090
 243  CAF  HAFA  single  0.970  0.020  1.090
 243  CAG  CAH   single  1.531  0.020  1.531
 243  CAG  HAG   single  0.970  0.020  1.090
 243  CAG  HAGA  single  0.970  0.020  1.090
 243  CAH  CAI   single  1.495  0.020  1.495
 243  CAH  HAH   single  0.970  0.020  1.090
 243  CAH  HAHA  single  0.970  0.020  1.090
 243  CAI  CAJ   double  1.339  0.020  1.339
 243  CAI  HAI   single  0.930  0.020  1.080
 243  CAJ  CAK   single  1.454  0.020  1.454
 243  CAJ  HAJ   single  0.930  0.020  1.080
 243  CAK  CAL   double  1.336  0.020  1.336
 243  CAK  HAK   single  0.930  0.020  1.080
 243  CAL  CAM   single  1.501  0.020  1.501
 243  CAL  HAL   single  0.930  0.020  1.080
 243  CAN  CAM   single  1.531  0.020  1.531
 243  CAM  OAU   single  1.409  0.020  1.409
 243  CAM  HAM   single  0.970  0.020  1.090
 243  OAU  HOAU  single  0.850  0.020  0.980
 243  CAO  CAN   single  1.523  0.020  1.523
 243  CAN  HAN   single  0.970  0.020  1.090
 243  CAN  HANA  single  0.970  0.020  1.090
 243  CAP  CAO   single  1.523  0.020  1.523
 243  CAO  HAO   single  0.970  0.020  1.090
 243  CAO  HAOA  single  0.970  0.020  1.090
 243  CAQ  CAP   single  1.524  0.020  1.524
 243  CAP  HAP   single  0.970  0.020  1.090
 243  CAP  HAPA  single  0.970  0.020  1.090
 243  CAR  CAQ   single  1.522  0.020  1.522
 243  CAQ  HAQ   single  0.970  0.020  1.090
 243  CAQ  HAQA  single  0.970  0.020  1.090
 243  CAR  HAR   single  0.970  0.020  1.090
 243  CAR  HARA  single  0.970  0.020  1.090
 243  CAR  HARB  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
 243  CAB   CAA  OAT   117.99  3.000
 243  OAT   CAA  OAS   126.13  3.000
 243  CAB   CAA  OAS   115.88  3.000
 243  HABA  CAB  HAB   104.70  3.000
 243  HABA  CAB  CAC   109.42  3.000
 243  HAB   CAB  CAC   109.47  3.000
 243  HABA  CAB  CAA   108.20  3.000
 243  HAB   CAB  CAA   108.08  3.000
 243  CAC   CAB  CAA   116.33  3.000
 243  HACA  CAC  HAC   105.91  3.000
 243  HACA  CAC  CAD   109.29  3.000
 243  HAC   CAC  CAD   109.14  3.000
 243  HACA  CAC  CAB   109.83  3.000
 243  HAC   CAC  CAB   109.78  3.000
 243  CAD   CAC  CAB   112.66  3.000
 243  HADA  CAD  HAD   105.84  3.000
 243  HADA  CAD  CAE   109.07  3.000
 243  HAD   CAD  CAE   109.31  3.000
 243  HADA  CAD  CAC   109.52  3.000
 243  HAD   CAD  CAC   109.50  3.000
 243  CAE   CAD  CAC   113.33  3.000
 243  HAEA  CAE  HAE   105.99  3.000
 243  HAEA  CAE  CAF   109.48  3.000
 243  HAE   CAE  CAF   109.30  3.000
 243  HAEA  CAE  CAD   109.33  3.000
 243  HAE   CAE  CAD   109.25  3.000
 243  CAF   CAE  CAD   113.23  3.000
 243  HAFA  CAF  HAF   106.04  3.000
 243  HAFA  CAF  CAG   109.08  3.000
 243  HAF   CAF  CAG   109.50  3.000
 243  HAFA  CAF  CAE   109.43  3.000
 243  HAF   CAF  CAE   109.42  3.000
 243  CAG   CAF  CAE   113.13  3.000
 243  HAGA  CAG  HAG   106.21  3.000
 243  HAGA  CAG  CAH   109.18  3.000
 243  HAG   CAG  CAH   109.40  3.000
 243  HAGA  CAG  CAF   109.71  3.000
 243  HAG   CAG  CAF   109.31  3.000
 243  CAH   CAG  CAF   112.82  3.000
 243  HAHA  CAH  HAH   106.33  3.000
 243  HAHA  CAH  CAI   108.78  3.000
 243  HAH   CAH  CAI   111.80  3.000
 243  HAHA  CAH  CAG   108.56  3.000
 243  HAH   CAH  CAG   109.35  3.000
 243  CAI   CAH  CAG   111.81  3.000
 243  HAI   CAI  CAJ   117.17  3.000
 243  HAI   CAI  CAH   115.00  3.000
 243  CAJ   CAI  CAH   127.80  3.000
 243  HAJ   CAJ  CAK   115.77  3.000
 243  HAJ   CAJ  CAI   117.62  3.000
 243  CAK   CAJ  CAI   126.60  3.000
 243  HAK   CAK  CAL   119.36  3.000
 243  HAK   CAK  CAJ   117.94  3.000
 243  CAL   CAK  CAJ   122.71  3.000
 243  HAL   CAL  CAM   114.89  3.000
 243  HAL   CAL  CAK   119.12  3.000
 243  CAM   CAL  CAK   125.99  3.000
 243  HAM   CAM  CAN   107.19  3.000
 243  HAM   CAM  OAU   105.32  3.000
 243  CAN   CAM  OAU   112.41  3.000
 243  HAM   CAM  CAL   107.59  3.000
 243  OAU   CAM  CAL   113.25  3.000
 243  CAN   CAM  CAL   110.64  3.000
 243  HOAU  OAU  CAM   108.19  3.000
 243  HANA  CAN  HAN   105.95  3.000
 243  HANA  CAN  CAO   109.22  3.000
 243  HAN   CAN  CAO   110.21  3.000
 243  HANA  CAN  CAM   108.19  3.000
 243  HAN   CAN  CAM   109.35  3.000
 243  CAO   CAN  CAM   113.62  3.000
 243  HAOA  CAO  HAO   106.20  3.000
 243  HAOA  CAO  CAP   109.42  3.000
 243  HAO   CAO  CAP   109.23  3.000
 243  HAOA  CAO  CAN   110.03  3.000
 243  HAO   CAO  CAN   109.06  3.000
 243  CAP   CAO  CAN   112.69  3.000
 243  HAPA  CAP  HAP   105.94  3.000
 243  HAPA  CAP  CAQ   109.19  3.000
 243  HAP   CAP  CAQ   109.32  3.000
 243  HAPA  CAP  CAO   109.37  3.000
 243  HAP   CAP  CAO   109.53  3.000
 243  CAQ   CAP  CAO   113.23  3.000
 243  HAQA  CAQ  HAQ   106.01  3.000
 243  HAQA  CAQ  CAR   109.71  3.000
 243  HAQ   CAQ  CAR   109.53  3.000
 243  HAQA  CAQ  CAP   109.38  3.000
 243  HAQ   CAQ  CAP   109.18  3.000
 243  CAR   CAQ  CAP   112.80  3.000
 243  HARB  CAR  HARA  107.45  3.000
 243  HARB  CAR  HAR   107.58  3.000
 243  HARA  CAR  HAR   107.66  3.000
 243  HARB  CAR  CAQ   111.03  3.000
 243  HARA  CAR  CAQ   111.25  3.000
 243  HAR   CAR  CAQ   111.67  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
 243  Var_01  CAK  CAJ  CAI  CAH     1.34   0.0  2
 243  Var_02  CAM  CAL  CAK  CAJ   179.80   0.0  2
 243  Var_03  CAC  CAB  CAA  OAS   178.19  30.0  2
 243  Var_04  CAD  CAC  CAB  CAA  -179.61  30.0  3
 243  Var_05  CAE  CAD  CAC  CAB   179.20  30.0  3
 243  Var_06  CAF  CAE  CAD  CAC  -179.87  30.0  1
 243  Var_07  CAG  CAF  CAE  CAD   178.12  30.0  3
 243  Var_08  CAH  CAG  CAF  CAE   179.42  30.0  2
 243  Var_09  CAI  CAH  CAG  CAF   174.03  30.0  3
 243  Var_10  CAJ  CAI  CAH  CAG   110.37  30.0  3
 243  Var_11  CAL  CAK  CAJ  CAI  -177.30  30.0  2
 243  Var_12  CAP  CAO  CAN  CAM  -175.54  30.0  1
 243  Var_13  CAQ  CAP  CAO  CAN   178.54  30.0  1
 243  Var_14  CAR  CAQ  CAP  CAO  -179.09  30.0  1
 243  Var_15  HAR  CAR  CAQ  CAP   179.45  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
 243  chir_01  CAM  CAL  CAN  OAU  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
 243  plan-1  OAS  0.020
 243  plan-1  CAA  0.020
 243  plan-1  OAT  0.020
 243  plan-1  CAB  0.020
 243  plan-2  CAH  0.020
 243  plan-2  CAI  0.020
 243  plan-2  CAJ  0.020
 243  plan-2  CAK  0.020
 243  plan-2  HAI  0.020
 243  plan-2  HAJ  0.020
 243  plan-3  CAJ  0.020
 243  plan-3  CAK  0.020
 243  plan-3  CAL  0.020
 243  plan-3  CAM  0.020
 243  plan-3  HAK  0.020
 243  plan-3  HAL  0.020

