# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:49:39 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-hydroxy-6-(tetradecyloxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCOc1cccc(O)c1C(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
 HJX  HJX  '2-hydroxy-6-(tetradecyloxy)benzoic acid'  ligand  59  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HJX
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
 HJX  CAA   C  CH3   0  -0.663  13.3426   0.7522   0.0229
 HJX  OAB   O  OH1   0  -0.581  -6.6407   2.4388   1.1325
 HJX  OAC   O  O     0  -0.427  -5.7189   2.3837  -0.8985
 HJX  CAE   C  CR16  0  -0.226  -7.0481  -2.3556   0.0622
 HJX  CAF   C  CR16  0  -0.407  -8.1084  -1.4692   0.1088
 HJX  CAG   C  CR16  0  -0.412  -5.7303  -1.9200   0.0179
 HJX  CAH   C  CH2   0  -0.419  12.1337  -0.1737   0.0258
 HJX  CAI   C  CH2   0  -0.406  10.8118   0.5842   0.0018
 HJX  CAJ   C  CH2   0  -0.412   9.5907  -0.3273   0.0069
 HJX  CAK   C  CH2   0  -0.411   8.2724   0.4364  -0.0141
 HJX  CAL   C  CH2   0  -0.412   7.0474  -0.4703  -0.0113
 HJX  CAM   C  CH2   0  -0.412   5.7331   0.3001  -0.0259
 HJX  CAN   C  CH2   0  -0.413   4.5027  -0.5990  -0.0240
 HJX  CAO   C  CH2   0  -0.412   3.1942   0.1814  -0.0323
 HJX  CAP   C  CH2   0  -0.413   1.9564  -0.7075  -0.0281
 HJX  CAQ   C  CH2   0  -0.413   0.6565   0.0865  -0.0282
 HJX  CAR   C  CH2   0  -0.427  -0.5888  -0.7917  -0.0255
 HJX  CAS   C  CH2   0  -0.455  -1.8745   0.0266  -0.0158
 HJX  CAT   C  CH2   0  -0.172  -3.1038  -0.8569  -0.0143
 HJX  OAU   O  O2    0  -0.467  -4.2469  -0.0119  -0.0055
 HJX  CAW   C  CR6   0   0.388  -7.8454  -0.1006   0.1169
 HJX  CAX   C  CR6   0   0.420  -5.4718  -0.5521   0.0160
 HJX  CAY   C  CR6   0  -0.263  -6.5322   0.3619   0.0687
 HJX  HAA   H  HCH3  0   0.215  13.3348   1.4100   0.8940
 HJX  HAAA  H  HCH3  0   0.225  14.2793   0.1938   0.0390
 HJX  HAAB  H  HCH3  0   0.216  13.3502   1.3845  -0.8671
 HJX  HOAB  H  HOH1  0   0.484  -6.4754   3.3918   1.0592
 HJX  HOAD  H  HOH1  0   0.482  -9.6865   0.3945   0.1553
 HJX  HAE   H  HCR6  0   0.270  -7.2477  -3.4191   0.0599
 HJX  HAF   H  HCR6  0   0.274  -9.1294  -1.8308   0.1380
 HJX  HAG   H  HCR6  0   0.283  -4.9315  -2.6464  -0.0107
 HJX  HAH   H  HCH2  0   0.210  12.1821  -0.8439  -0.8383
 HJX  HAHA  H  HCH2  0   0.210  12.1657  -0.8175   0.9105
 HJX  HAI   H  HCH2  0   0.205  10.7649   1.2577   0.8653
 HJX  HAIA  H  HCH2  0   0.205  10.7800   1.2282  -0.8845
 HJX  HAJ   H  HCH2  0   0.206   9.6357  -0.9992  -0.8577
 HJX  HAJA  H  HCH2  0   0.206   9.6229  -0.9719   0.8927
 HJX  HAK   H  HCH2  0   0.206   8.2280   1.1067   0.8518
 HJX  HAKA  H  HCH2  0   0.206   8.2417   1.0833  -0.8981
 HJX  HAL   H  HCH2  0   0.206   7.0883  -1.1380  -0.8793
 HJX  HALA  H  HCH2  0   0.206   7.0786  -1.1194   0.8711
 HJX  HAM   H  HCH2  0   0.206   5.6945   0.9671   0.8429
 HJX  HAMA  H  HCH2  0   0.206   5.7038   0.9511  -0.9071
 HJX  HAN   H  HCH2  0   0.206   4.5363  -1.2627  -0.8954
 HJX  HANA  H  HCH2  0   0.206   4.5311  -1.2520   0.8556
 HJX  HAO   H  HCH2  0   0.207   3.1639   0.8467   0.8381
 HJX  HAOA  H  HCH2  0   0.207   3.1671   0.8343  -0.9121
 HJX  HAP   H  HCH2  0   0.208   1.9801  -1.3693  -0.9012
 HJX  HAPA  H  HCH2  0   0.208   1.9823  -1.3630   0.8496
 HJX  HAQ   H  HCH2  0   0.210   0.6351   0.7467   0.8460
 HJX  HAQA  H  HCH2  0   0.211   0.6325   0.7439  -0.9045
 HJX  HAR   H  HCH2  0   0.217  -0.5743  -1.4457  -0.9040
 HJX  HARA  H  HCH2  0   0.217  -0.5659  -1.4524   0.8479
 HJX  HAS   H  HCH2  0   0.230  -1.8909   0.6732   0.8667
 HJX  HASA  H  HCH2  0   0.230  -1.8995   0.6815  -0.8919
 HJX  HAT   H  HCH2  0   0.224  -3.1119  -1.4994  -0.9019
 HJX  HATA  H  HCH2  0   0.224  -3.1055  -1.5069   0.8679
 HJX  OAD   O  OH1   0  -0.619  -8.8221   0.8213   0.1402
 HJX  CAV   C  C     0   0.501  -6.2478   1.8229   0.0269

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
 HJX  CAH  CAA   single    1.523  0.020  1.523
 HJX  CAA  HAA   single    0.970  0.020  1.090
 HJX  CAA  HAAA  single    0.970  0.020  1.090
 HJX  CAA  HAAB  single    0.970  0.020  1.090
 HJX  CAV  OAB   single    1.325  0.020  1.325
 HJX  OAB  HOAB  single    0.850  0.020  0.980
 HJX  OAC  CAV   double    1.204  0.020  1.204
 HJX  CAW  OAD   single    1.343  0.020  1.343
 HJX  OAD  HOAD  single    0.850  0.020  0.980
 HJX  CAG  CAE   aromatic  1.389  0.020  1.389
 HJX  CAE  CAF   aromatic  1.383  0.020  1.383
 HJX  CAE  HAE   single    0.930  0.020  1.080
 HJX  CAW  CAF   aromatic  1.394  0.020  1.394
 HJX  CAF  HAF   single    0.930  0.020  1.080
 HJX  CAX  CAG   aromatic  1.392  0.020  1.392
 HJX  CAG  HAG   single    0.930  0.020  1.080
 HJX  CAI  CAH   single    1.524  0.020  1.524
 HJX  CAH  HAH   single    0.970  0.020  1.090
 HJX  CAH  HAHA  single    0.970  0.020  1.090
 HJX  CAJ  CAI   single    1.524  0.020  1.524
 HJX  CAI  HAI   single    0.970  0.020  1.090
 HJX  CAI  HAIA  single    0.970  0.020  1.090
 HJX  CAK  CAJ   single    1.524  0.020  1.524
 HJX  CAJ  HAJ   single    0.970  0.020  1.090
 HJX  CAJ  HAJA  single    0.970  0.020  1.090
 HJX  CAL  CAK   single    1.524  0.020  1.524
 HJX  CAK  HAK   single    0.970  0.020  1.090
 HJX  CAK  HAKA  single    0.970  0.020  1.090
 HJX  CAM  CAL   single    1.524  0.020  1.524
 HJX  CAL  HAL   single    0.970  0.020  1.090
 HJX  CAL  HALA  single    0.970  0.020  1.090
 HJX  CAM  CAN   single    1.524  0.020  1.524
 HJX  CAM  HAM   single    0.970  0.020  1.090
 HJX  CAM  HAMA  single    0.970  0.020  1.090
 HJX  CAO  CAN   single    1.524  0.020  1.524
 HJX  CAN  HAN   single    0.970  0.020  1.090
 HJX  CAN  HANA  single    0.970  0.020  1.090
 HJX  CAP  CAO   single    1.524  0.020  1.524
 HJX  CAO  HAO   single    0.970  0.020  1.090
 HJX  CAO  HAOA  single    0.970  0.020  1.090
 HJX  CAQ  CAP   single    1.523  0.020  1.523
 HJX  CAP  HAP   single    0.970  0.020  1.090
 HJX  CAP  HAPA  single    0.970  0.020  1.090
 HJX  CAR  CAQ   single    1.524  0.020  1.524
 HJX  CAQ  HAQ   single    0.970  0.020  1.090
 HJX  CAQ  HAQA  single    0.970  0.020  1.090
 HJX  CAS  CAR   single    1.524  0.020  1.524
 HJX  CAR  HAR   single    0.970  0.020  1.090
 HJX  CAR  HARA  single    0.970  0.020  1.090
 HJX  CAT  CAS   single    1.514  0.020  1.514
 HJX  CAS  HAS   single    0.970  0.020  1.090
 HJX  CAS  HASA  single    0.970  0.020  1.090
 HJX  OAU  CAT   single    1.422  0.020  1.422
 HJX  CAT  HAT   single    0.970  0.020  1.090
 HJX  CAT  HATA  single    0.970  0.020  1.090
 HJX  OAU  CAX   single    1.339  0.020  1.339
 HJX  CAV  CAY   single    1.489  0.020  1.489
 HJX  CAY  CAW   aromatic  1.393  0.020  1.393
 HJX  CAX  CAY   aromatic  1.401  0.020  1.401

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
 HJX  HAAB  CAA  HAAA  107.61  3.000
 HJX  HAAB  CAA  HAA   107.56  3.000
 HJX  HAAA  CAA  HAA   107.63  3.000
 HJX  HAAB  CAA  CAH   111.06  3.000
 HJX  HAAA  CAA  CAH   111.74  3.000
 HJX  HAA   CAA  CAH   111.05  3.000
 HJX  HOAB  OAB  CAV   110.06  3.000
 HJX  HAE   CAE  CAG   118.89  3.000
 HJX  HAE   CAE  CAF   119.25  3.000
 HJX  CAG   CAE  CAF   121.85  3.000
 HJX  HAF   CAF  CAW   120.36  3.000
 HJX  HAF   CAF  CAE   120.63  3.000
 HJX  CAW   CAF  CAE   119.01  3.000
 HJX  HAG   CAG  CAX   121.57  3.000
 HJX  HAG   CAG  CAE   119.46  3.000
 HJX  CAX   CAG  CAE   118.98  3.000
 HJX  HAHA  CAH  HAH   106.06  3.000
 HJX  HAHA  CAH  CAI   109.30  3.000
 HJX  HAH   CAH  CAI   109.30  3.000
 HJX  HAHA  CAH  CAA   109.63  3.000
 HJX  HAH   CAH  CAA   109.61  3.000
 HJX  CAI   CAH  CAA   112.72  3.000
 HJX  HAIA  CAI  HAI   105.95  3.000
 HJX  HAIA  CAI  CAJ   109.33  3.000
 HJX  HAI   CAI  CAJ   109.31  3.000
 HJX  HAIA  CAI  CAH   109.28  3.000
 HJX  HAI   CAI  CAH   109.29  3.000
 HJX  CAJ   CAI  CAH   113.43  3.000
 HJX  HAJA  CAJ  HAJ   106.01  3.000
 HJX  HAJA  CAJ  CAK   109.36  3.000
 HJX  HAJ   CAJ  CAK   109.39  3.000
 HJX  HAJA  CAJ  CAI   109.33  3.000
 HJX  HAJ   CAJ  CAI   109.34  3.000
 HJX  CAK   CAJ  CAI   113.17  3.000
 HJX  HAKA  CAK  HAK   105.97  3.000
 HJX  HAKA  CAK  CAL   109.28  3.000
 HJX  HAK   CAK  CAL   109.26  3.000
 HJX  HAKA  CAK  CAJ   109.35  3.000
 HJX  HAK   CAK  CAJ   109.32  3.000
 HJX  CAL   CAK  CAJ   113.40  3.000
 HJX  HALA  CAL  HAL   106.01  3.000
 HJX  HALA  CAL  CAM   109.38  3.000
 HJX  HAL   CAL  CAM   109.43  3.000
 HJX  HALA  CAL  CAK   109.33  3.000
 HJX  HAL   CAL  CAK   109.33  3.000
 HJX  CAM   CAL  CAK   113.11  3.000
 HJX  HAMA  CAM  HAM   105.96  3.000
 HJX  HAMA  CAM  CAN   109.26  3.000
 HJX  HAM   CAM  CAN   109.24  3.000
 HJX  HAMA  CAM  CAL   109.34  3.000
 HJX  HAM   CAM  CAL   109.30  3.000
 HJX  CAN   CAM  CAL   113.46  3.000
 HJX  HANA  CAN  HAN   106.06  3.000
 HJX  HANA  CAN  CAO   109.38  3.000
 HJX  HAN   CAN  CAO   109.41  3.000
 HJX  HANA  CAN  CAM   109.36  3.000
 HJX  HAN   CAN  CAM   109.36  3.000
 HJX  CAO   CAN  CAM   113.03  3.000
 HJX  HAOA  CAO  HAO   105.98  3.000
 HJX  HAOA  CAO  CAP   109.25  3.000
 HJX  HAO   CAO  CAP   109.24  3.000
 HJX  HAOA  CAO  CAN   109.31  3.000
 HJX  HAO   CAO  CAN   109.29  3.000
 HJX  CAP   CAO  CAN   113.50  3.000
 HJX  HAPA  CAP  HAP   106.05  3.000
 HJX  HAPA  CAP  CAQ   109.39  3.000
 HJX  HAP   CAP  CAQ   109.47  3.000
 HJX  HAPA  CAP  CAO   109.38  3.000
 HJX  HAP   CAP  CAO   109.42  3.000
 HJX  CAQ   CAP  CAO   112.90  3.000
 HJX  HAQA  CAQ  HAQ   106.03  3.000
 HJX  HAQA  CAQ  CAR   109.22  3.000
 HJX  HAQ   CAQ  CAR   109.25  3.000
 HJX  HAQA  CAQ  CAP   109.36  3.000
 HJX  HAQ   CAQ  CAP   109.31  3.000
 HJX  CAR   CAQ  CAP   113.39  3.000
 HJX  HARA  CAR  HAR   106.20  3.000
 HJX  HARA  CAR  CAS   109.66  3.000
 HJX  HAR   CAR  CAS   109.68  3.000
 HJX  HARA  CAR  CAQ   109.39  3.000
 HJX  HAR   CAR  CAQ   109.38  3.000
 HJX  CAS   CAR  CAQ   112.33  3.000
 HJX  HASA  CAS  HAS   106.97  3.000
 HJX  HASA  CAS  CAT   109.37  3.000
 HJX  HAS   CAS  CAT   109.38  3.000
 HJX  HASA  CAS  CAR   109.61  3.000
 HJX  HAS   CAS  CAR   109.58  3.000
 HJX  CAT   CAS  CAR   111.82  3.000
 HJX  HATA  CAT  HAT   107.71  3.000
 HJX  HATA  CAT  OAU   110.26  3.000
 HJX  HAT   CAT  OAU   110.34  3.000
 HJX  HATA  CAT  CAS   110.38  3.000
 HJX  HAT   CAT  CAS   110.33  3.000
 HJX  OAU   CAT  CAS   107.83  3.000
 HJX  CAX   OAU  CAT   119.74  3.000
 HJX  CAY   CAW  CAF   120.25  3.000
 HJX  CAY   CAW  OAD   117.27  3.000
 HJX  CAF   CAW  OAD   122.47  3.000
 HJX  CAY   CAX  OAU   115.46  3.000
 HJX  CAY   CAX  CAG   120.03  3.000
 HJX  OAU   CAX  CAG   124.49  3.000
 HJX  CAX   CAY  CAW   119.88  3.000
 HJX  CAX   CAY  CAV   119.64  3.000
 HJX  CAW   CAY  CAV   120.45  3.000
 HJX  HOAD  OAD  CAW   110.39  3.000
 HJX  CAY   CAV  OAC   124.21  3.000
 HJX  CAY   CAV  OAB   112.09  3.000
 HJX  OAC   CAV  OAB   123.70  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
 HJX  CONST_01  CAY   CAX  CAG  CAE     0.00   0.0  0
 HJX  CONST_02  CAY   CAW  CAF  CAE     0.00   0.0  0
 HJX  CONST_03  CAX   CAG  CAE  CAF     0.00   0.0  0
 HJX  CONST_04  CAX   CAY  CAW  CAF     0.00   0.0  0
 HJX  CONST_05  CAW   CAF  CAE  CAG     0.00   0.0  0
 HJX  CONST_06  CAW   CAY  CAX  CAG     0.00   0.0  0
 HJX  CONST_07  CAE   CAF  CAW  OAD   180.00   0.0  0
 HJX  CONST_08  CAX   CAY  CAW  OAD   180.00   0.0  0
 HJX  CONST_09  OAU   CAX  CAG  CAE   180.00   0.0  0
 HJX  CONST_10  CAV   CAY  CAW  CAF   180.00   0.0  0
 HJX  CONST_11  CAV   CAY  CAX  CAG   180.00   0.0  0
 HJX  CONST_12  CAW   CAY  CAX  OAU   180.00   0.0  0
 HJX  CONST_13  HAG   CAG  CAE  CAF   180.00   0.0  0
 HJX  CONST_14  HAF   CAF  CAE  CAG   180.00   0.0  0
 HJX  CONST_15  HAE   CAE  CAF  CAW   180.00   0.0  0
 HJX  CONST_16  HOAB  OAB  CAV  CAY   180.00   0.0  0
 HJX  Var_01    CAW   CAY  CAV  OAB    64.44  30.0  2
 HJX  Var_02    CAY   CAX  OAU  CAT   177.94  30.0  2
 HJX  Var_03    HAT   CAT  OAU  CAX    60.35  30.0  3
 HJX  Var_04    CAJ   CAI  CAH  CAA  -179.90  30.0  1
 HJX  Var_05    CAK   CAJ  CAI  CAH   179.88  30.0  1
 HJX  Var_06    CAL   CAK  CAJ  CAI   179.91  30.0  1
 HJX  Var_07    CAM   CAL  CAK  CAJ   179.74  30.0  1
 HJX  Var_08    CAN   CAM  CAL  CAK   179.97  30.0  1
 HJX  Var_09    CAO   CAN  CAM  CAL   179.74  30.0  3
 HJX  Var_10    CAP   CAO  CAN  CAM  -179.90  30.0  1
 HJX  Var_11    CAQ   CAP  CAO  CAN   179.66  30.0  1
 HJX  Var_12    CAR   CAQ  CAP  CAO   179.94  30.0  1
 HJX  Var_13    CAS   CAR  CAQ  CAP   179.60  30.0  1
 HJX  Var_14    CAT   CAS  CAR  CAQ   179.95  30.0  1
 HJX  Var_15    OAU   CAT  CAS  CAR  -179.99  30.0  1
 HJX  Var_16    HAA   CAA  CAH  CAI    59.88  30.0  3

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
 HJX  plan-1  CAE   0.020
 HJX  plan-1  CAF   0.020
 HJX  plan-1  CAG   0.020
 HJX  plan-1  OAU   0.020
 HJX  plan-1  CAW   0.020
 HJX  plan-1  CAX   0.020
 HJX  plan-1  CAY   0.020
 HJX  plan-1  HAE   0.020
 HJX  plan-1  HAF   0.020
 HJX  plan-1  HAG   0.020
 HJX  plan-1  OAD   0.020
 HJX  plan-1  CAV   0.020
 HJX  plan-2  OAB   0.020
 HJX  plan-2  OAC   0.020
 HJX  plan-2  CAY   0.020
 HJX  plan-2  HOAB  0.020
 HJX  plan-2  CAV   0.020

