# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:36:19 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  53  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  OH1   0  -0.599   -9.5831  -1.9707  -0.0900
 243  CAA   C  C     0   0.550   -8.6612  -1.2322   0.5231
 243  OAT   O  O     0  -0.446   -8.8120  -0.7877   1.6341
 243  CAB   C  CH2   0  -0.580   -7.4434  -1.0331  -0.3350
 243  CAC   C  CH2   0  -0.418   -6.3451  -0.2208   0.3308
 243  CAD   C  CH2   0  -0.415   -5.1387  -0.0447  -0.5830
 243  CAE   C  CH2   0  -0.414   -4.0298   0.7810   0.0566
 243  CAF   C  CH2   0  -0.414   -2.8200   0.9643  -0.8508
 243  CAG   C  CH2   0  -0.414   -1.7326   1.8275  -0.2240
 243  CAH   C  CH2   0  -0.491   -0.5118   1.9986  -1.1322
 243  CAI   C  C1    0  -0.221    0.4784   2.9585  -0.5556
 243  CAJ   C  C1    0  -0.246    1.6972   2.6890  -0.0725
 243  CAK   C  C1    0  -0.264    2.3427   1.3872  -0.0227
 243  CAL   C  C1    0  -0.262    3.5458   1.1996   0.5271
 243  CAM   C  CH1   0   0.009    4.2776  -0.1071   0.6237
 243  OAU   O  OH1   0  -0.661    3.5988  -1.1717  -0.0006
 243  CAN   C  CH2   0  -0.462    5.7163   0.0422   0.1231
 243  CAO   C  CH2   0  -0.413    6.5742  -1.1954   0.3521
 243  CAP   C  CH2   0  -0.408    8.0261  -0.9879  -0.0591
 243  CAQ   C  CH2   0  -0.418    8.9039  -2.2068   0.1972
 243  CAR   C  CH3   0  -0.663   10.3568  -1.9803  -0.1961
 243  HOAS  H  HOH1  0   0.478  -10.3551  -2.0797   0.4849
 243  HAB   H  HCH2  0   0.275   -7.0678  -2.0188  -0.6280
 243  HABA  H  HCH2  0   0.275   -7.7596  -0.5549  -1.2679
 243  HAC   H  HCH2  0   0.225   -6.7303   0.7619   0.6153
 243  HACA  H  HCH2  0   0.225   -6.0319  -0.7109   1.2567
 243  HAD   H  HCH2  0   0.213   -4.7454  -1.0279  -0.8639
 243  HADA  H  HCH2  0   0.213   -5.4524   0.4345  -1.5168
 243  HAE   H  HCH2  0   0.210   -4.4261   1.7636   0.3355
 243  HAEA  H  HCH2  0   0.211   -3.7166   0.3041   0.9918
 243  HAF   H  HCH2  0   0.211   -2.4056  -0.0165  -1.1088
 243  HAFA  H  HCH2  0   0.211   -3.1379   1.4179  -1.7961
 243  HAG   H  HCH2  0   0.216   -2.1468   2.8122   0.0182
 243  HAGA  H  HCH2  0   0.218   -1.4146   1.3877   0.7264
 243  HAH   H  HCH2  0   0.234   -0.0643   1.0213  -1.3254
 243  HAHA  H  HCH2  0   0.232   -0.8485   2.3803  -2.1023
 243  HAI   H  H     0   0.236    0.1405   3.9898  -0.5028
 243  HAJ   H  H     0   0.235    2.2717   3.5163   0.3351
 243  HAK   H  H     0   0.241    1.8131   0.5396  -0.4445
 243  HAL   H  H     0   0.245    4.0676   2.0497   0.9612
 243  HAM   H  HCH1  0   0.236    4.3304  -0.3796   1.6862
 243  HOAU  H  HOH1  0   0.444    3.6119  -1.0200  -0.9524
 243  HAN   H  HCH2  0   0.226    5.7053   0.3035  -0.9418
 243  HANA  H  HCH2  0   0.226    6.1701   0.8952   0.6374
 243  HAO   H  HCH2  0   0.210    6.5349  -1.4666   1.4132
 243  HAOA  H  HCH2  0   0.215    6.1590  -2.0459  -0.1960
 243  HAP   H  HCH2  0   0.208    8.0721  -0.7253  -1.1219
 243  HAPA  H  HCH2  0   0.207    8.4377  -0.1279   0.4814
 243  HAQ   H  HCH2  0   0.210    8.8490  -2.4726   1.2575
 243  HAQA  H  HCH2  0   0.211    8.5026  -3.0654  -0.3502
 243  HAR   H  HCH3  0   0.226   10.9692  -2.8611  -0.0001
 243  HARA  H  HCH3  0   0.216   10.4468  -1.7442  -1.2582
 243  HARB  H  HCH3  0   0.216   10.7887  -1.1475   0.3623

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   single  1.331  0.020  1.331
 243  OAS  HOAS  single  0.850  0.020  0.980
 243  CAB  CAA   single  1.503  0.020  1.503
 243  CAA  OAT   double  1.206  0.020  1.206
 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  1.523  0.020  1.523
 243  CAD  HAD   single  0.970  0.020  1.090
 243  CAD  HADA  single  0.970  0.020  1.090
 243  CAE  CAF   single  1.523  0.020  1.523
 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  1.408  0.020  1.408
 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  HOAS  OAS  CAA   109.94  3.000
 243  CAB   CAA  OAT   125.34  3.000
 243  OAT   CAA  OAS   122.84  3.000
 243  CAB   CAA  OAS   111.82  3.000
 243  HABA  CAB  HAB   105.32  3.000
 243  HABA  CAB  CAC   110.40  3.000
 243  HAB   CAB  CAC   110.52  3.000
 243  HABA  CAB  CAA   108.08  3.000
 243  HAB   CAB  CAA   108.15  3.000
 243  CAC   CAB  CAA   113.97  3.000
 243  HACA  CAC  HAC   106.46  3.000
 243  HACA  CAC  CAD   109.45  3.000
 243  HAC   CAC  CAD   109.34  3.000
 243  HACA  CAC  CAB   109.78  3.000
 243  HAC   CAC  CAB   109.87  3.000
 243  CAD   CAC  CAB   111.80  3.000
 243  HADA  CAD  HAD   106.07  3.000
 243  HADA  CAD  CAE   109.22  3.000
 243  HAD   CAD  CAE   109.44  3.000
 243  HADA  CAD  CAC   109.58  3.000
 243  HAD   CAD  CAC   109.53  3.000
 243  CAE   CAD  CAC   112.78  3.000
 243  HAEA  CAE  HAE   106.06  3.000
 243  HAEA  CAE  CAF   109.50  3.000
 243  HAE   CAE  CAF   109.32  3.000
 243  HAEA  CAE  CAD   109.31  3.000
 243  HAE   CAE  CAD   109.25  3.000
 243  CAF   CAE  CAD   113.16  3.000
 243  HAFA  CAF  HAF   106.09  3.000
 243  HAFA  CAF  CAG   109.12  3.000
 243  HAF   CAF  CAG   109.52  3.000
 243  HAFA  CAF  CAE   109.47  3.000
 243  HAF   CAF  CAE   109.44  3.000
 243  CAG   CAF  CAE   112.96  3.000
 243  HAGA  CAG  HAG   106.21  3.000
 243  HAGA  CAG  CAH   109.17  3.000
 243  HAG   CAG  CAH   109.40  3.000
 243  HAGA  CAG  CAF   109.69  3.000
 243  HAG   CAG  CAF   109.29  3.000
 243  CAH   CAG  CAF   112.86  3.000
 243  HAHA  CAH  HAH   106.32  3.000
 243  HAHA  CAH  CAI   108.75  3.000
 243  HAH   CAH  CAI   111.81  3.000
 243  HAHA  CAH  CAG   108.61  3.000
 243  HAH   CAH  CAG   109.37  3.000
 243  CAI   CAH  CAG   111.79  3.000
 243  HAI   CAI  CAJ   117.18  3.000
 243  HAI   CAI  CAH   114.98  3.000
 243  CAJ   CAI  CAH   127.82  3.000
 243  HAJ   CAJ  CAK   115.74  3.000
 243  HAJ   CAJ  CAI   117.61  3.000
 243  CAK   CAJ  CAI   126.65  3.000
 243  HAK   CAK  CAL   119.34  3.000
 243  HAK   CAK  CAJ   118.00  3.000
 243  CAL   CAK  CAJ   122.65  3.000
 243  HAL   CAL  CAM   114.89  3.000
 243  HAL   CAL  CAK   119.11  3.000
 243  CAM   CAL  CAK   126.00  3.000
 243  HAM   CAM  CAN   107.19  3.000
 243  HAM   CAM  OAU   105.33  3.000
 243  CAN   CAM  OAU   112.44  3.000
 243  HAM   CAM  CAL   107.56  3.000
 243  OAU   CAM  CAL   113.24  3.000
 243  CAN   CAM  CAL   110.63  3.000
 243  HOAU  OAU  CAM   108.19  3.000
 243  HANA  CAN  HAN   105.94  3.000
 243  HANA  CAN  CAO   109.21  3.000
 243  HAN   CAN  CAO   110.20  3.000
 243  HANA  CAN  CAM   108.18  3.000
 243  HAN   CAN  CAM   109.36  3.000
 243  CAO   CAN  CAM   113.64  3.000
 243  HAOA  CAO  HAO   106.21  3.000
 243  HAOA  CAO  CAP   109.42  3.000
 243  HAO   CAO  CAP   109.22  3.000
 243  HAOA  CAO  CAN   110.04  3.000
 243  HAO   CAO  CAN   109.05  3.000
 243  CAP   CAO  CAN   112.68  3.000
 243  HAPA  CAP  HAP   105.94  3.000
 243  HAPA  CAP  CAQ   109.17  3.000
 243  HAP   CAP  CAQ   109.31  3.000
 243  HAPA  CAP  CAO   109.38  3.000
 243  HAP   CAP  CAO   109.54  3.000
 243  CAQ   CAP  CAO   113.24  3.000
 243  HAQA  CAQ  HAQ   106.01  3.000
 243  HAQA  CAQ  CAR   109.72  3.000
 243  HAQ   CAQ  CAR   109.53  3.000
 243  HAQA  CAQ  CAP   109.40  3.000
 243  HAQ   CAQ  CAP   109.17  3.000
 243  CAR   CAQ  CAP   112.79  3.000
 243  HARB  CAR  HARA  107.46  3.000
 243  HARB  CAR  HAR   107.58  3.000
 243  HARA  CAR  HAR   107.65  3.000
 243  HARB  CAR  CAQ   111.04  3.000
 243  HARA  CAR  CAQ   111.24  3.000
 243  HAR   CAR  CAQ   111.68  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  CONST_01  HOAS  OAS  CAA  OAT     0.00   0.0  0
 243  Var_01    CAK   CAJ  CAI  CAH     1.12   0.0  2
 243  Var_02    CAM   CAL  CAK  CAJ   179.77   0.0  2
 243  Var_03    CAC   CAB  CAA  OAS  -178.72  30.0  2
 243  Var_04    CAD   CAC  CAB  CAA  -179.77  30.0  3
 243  Var_05    CAE   CAD  CAC  CAB   179.32  30.0  3
 243  Var_06    CAF   CAE  CAD  CAC  -179.91  30.0  1
 243  Var_07    CAG   CAF  CAE  CAD   178.17  30.0  3
 243  Var_08    CAH   CAG  CAF  CAE   179.42  30.0  1
 243  Var_09    CAI   CAH  CAG  CAF   174.23  30.0  3
 243  Var_10    CAJ   CAI  CAH  CAG   110.91  30.0  3
 243  Var_11    CAL   CAK  CAJ  CAI  -177.28  30.0  2
 243  Var_12    CAP   CAO  CAN  CAM  -175.74  30.0  2
 243  Var_13    CAQ   CAP  CAO  CAN   178.55  30.0  1
 243  Var_14    CAR   CAQ  CAP  CAO  -179.06  30.0  2
 243  Var_15    HAR   CAR  CAQ  CAP   179.68  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-1  HOAS  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

