# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:39:56 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  58  25  .  2022-03-18  2022-03-18
;
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  -0.662  13.3515   0.5807   0.0779
 HJX  OAB   O  OC    -1  -0.647  -7.6883   2.3214   0.2088
 HJX  OAC   O  O      0  -0.528  -5.4873   2.3356   0.0156
 HJX  CAE   C  CR16   0  -0.229  -6.8714  -2.5657   0.1380
 HJX  CAF   C  CR16   0  -0.386  -8.0075  -1.7907   0.2125
 HJX  CAG   C  CR16   0  -0.436  -5.6070  -1.9953   0.0542
 HJX  CAH   C  CH2    0  -0.419  12.1136  -0.3059   0.0757
 HJX  CAI   C  CH2    0  -0.406  10.8168   0.4939   0.0387
 HJX  CAJ   C  CH2    0  -0.412   9.5675  -0.3784   0.0360
 HJX  CAK   C  CH2    0  -0.412   8.2736   0.4255  -0.0029
 HJX  CAL   C  CH2    0  -0.412   7.0230  -0.4451  -0.0054
 HJX  CAM   C  CH2    0  -0.412   5.7294   0.3591  -0.0420
 HJX  CAN   C  CH2    0  -0.412   4.4796  -0.5127  -0.0431
 HJX  CAO   C  CH2    0  -0.412   3.1842   0.2889  -0.0724
 HJX  CAP   C  CH2    0  -0.412   1.9379  -0.5878  -0.0701
 HJX  CAQ   C  CH2    0  -0.413   0.6389   0.2079  -0.0863
 HJX  CAR   C  CH2    0  -0.425  -0.5994  -0.6799  -0.0775
 HJX  CAS   C  CH2    0  -0.450  -1.9014   0.1124  -0.0750
 HJX  CAT   C  CH2    0  -0.172  -3.1035  -0.8089  -0.0530
 HJX  OAU   O  O2     0  -0.444  -4.2749  -0.0125  -0.0322
 HJX  CAW   C  CR6    0   0.382  -7.8882  -0.3952   0.2040
 HJX  CAX   C  CR6    0   0.375  -5.4757  -0.6064   0.0439
 HJX  CAY   C  CR6    0  -0.416  -6.6166   0.2244   0.1163
 HJX  HAA   H  HCH3   0   0.215  13.3588   1.2423   0.9463
 HJX  HAAA  H  HCH3   0   0.225  14.2699  -0.0071   0.1029
 HJX  HAAB  H  HCH3   0   0.215  13.3858   1.2089  -0.8144
 HJX  HOAD  H  HOH1   0   0.459  -8.6154   1.3212   0.2649
 HJX  HAE   H  HCR6   0   0.253  -6.9593  -3.6451   0.1449
 HJX  HAF   H  HCR6   0   0.243  -8.9901  -2.2405   0.2802
 HJX  HAG   H  HCR6   0   0.269  -4.7457  -2.6444  -0.0015
 HJX  HAH   H  HCH2   0   0.210  12.1468  -0.9811  -0.7852
 HJX  HAHA  H  HCH2   0   0.210  12.1184  -0.9467   0.9631
 HJX  HAI   H  HCH2   0   0.206  10.7846   1.1710   0.9000
 HJX  HAIA  H  HCH2   0   0.205  10.8133   1.1358  -0.8497
 HJX  HAJ   H  HCH2   0   0.206   9.6002  -1.0559  -0.8248
 HJX  HAJA  H  HCH2   0   0.206   9.5702  -1.0191   0.9251
 HJX  HAK   H  HCH2   0   0.206   8.2413   1.1032   0.8577
 HJX  HAKA  H  HCH2   0   0.206   8.2711   1.0662  -0.8921
 HJX  HAL   H  HCH2   0   0.206   7.0544  -1.1220  -0.8667
 HJX  HALA  H  HCH2   0   0.206   7.0262  -1.0866   0.8832
 HJX  HAM   H  HCH2   0   0.206   5.6981   1.0358   0.8195
 HJX  HAMA  H  HCH2   0   0.206   5.7253   1.0007  -0.9305
 HJX  HAN   H  HCH2   0   0.206   4.5091  -1.1870  -0.9065
 HJX  HANA  H  HCH2   0   0.206   4.4868  -1.1569   0.8435
 HJX  HAO   H  HCH2   0   0.207   3.1547   0.9630   0.7911
 HJX  HAOA  H  HCH2   0   0.207   3.1743   0.9327  -0.9593
 HJX  HAP   H  HCH2   0   0.208   1.9645  -1.2577  -0.9370
 HJX  HAPA  H  HCH2   0   0.207   1.9537  -1.2362   0.8133
 HJX  HAQ   H  HCH2   0   0.210   0.6114   0.8773   0.7806
 HJX  HAQA  H  HCH2   0   0.210   0.6172   0.8546  -0.9705
 HJX  HAR   H  HCH2   0   0.215  -0.5744  -1.3433  -0.9490
 HJX  HARA  H  HCH2   0   0.214  -0.5673  -1.3326   0.8020
 HJX  HAS   H  HCH2   0   0.225  -1.9303   0.7705   0.7985
 HJX  HASA  H  HCH2   0   0.226  -1.9456   0.7547  -0.9597
 HJX  HAT   H  HCH2   0   0.214  -3.0938  -1.4604  -0.9351
 HJX  HATA  H  HCH2   0   0.214  -3.0613  -1.4555   0.8316
 HJX  CAV   C  C      0   0.497  -6.5534   1.7330   0.1101
 HJX  OAD   O  OH1    0  -0.664  -8.9902   0.3341   0.2821

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   deloc     1.282  0.020  1.282
 HJX  OAC  CAV   deloc     1.228  0.020  1.228
 HJX  CAW  OAD   single    1.324  0.020  1.324
 HJX  OAD  HOAD  single    0.850  0.020  0.980
 HJX  CAG  CAE   aromatic  1.390  0.020  1.390
 HJX  CAE  CAF   aromatic  1.377  0.020  1.377
 HJX  CAE  HAE   single    0.930  0.020  1.080
 HJX  CAW  CAF   aromatic  1.401  0.020  1.401
 HJX  CAF  HAF   single    0.930  0.020  1.080
 HJX  CAX  CAG   aromatic  1.395  0.020  1.395
 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    1.515  0.020  1.515
 HJX  CAS  HAS   single    0.970  0.020  1.090
 HJX  CAS  HASA  single    0.970  0.020  1.090
 HJX  OAU  CAT   single    1.417  0.020  1.417
 HJX  CAT  HAT   single    0.970  0.020  1.090
 HJX  CAT  HATA  single    0.970  0.020  1.090
 HJX  OAU  CAX   single    1.342  0.020  1.342
 HJX  CAV  CAY   single    1.510  0.020  1.510
 HJX  CAY  CAW   aromatic  1.417  0.020  1.417
 HJX  CAX  CAY   aromatic  1.413  0.020  1.413

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  107.60  3.000
 HJX  HAAB  CAA  HAA   107.53  3.000
 HJX  HAAA  CAA  HAA   107.62  3.000
 HJX  HAAB  CAA  CAH   111.06  3.000
 HJX  HAAA  CAA  CAH   111.77  3.000
 HJX  HAA   CAA  CAH   111.07  3.000
 HJX  HAE   CAE  CAG   118.90  3.000
 HJX  HAE   CAE  CAF   119.57  3.000
 HJX  CAG   CAE  CAF   121.52  3.000
 HJX  HAF   CAF  CAW   119.45  3.000
 HJX  HAF   CAF  CAE   121.21  3.000
 HJX  CAW   CAF  CAE   119.34  3.000
 HJX  HAG   CAG  CAX   121.53  3.000
 HJX  HAG   CAG  CAE   118.82  3.000
 HJX  CAX   CAG  CAE   119.65  3.000
 HJX  HAHA  CAH  HAH   106.04  3.000
 HJX  HAHA  CAH  CAI   109.30  3.000
 HJX  HAH   CAH  CAI   109.29  3.000
 HJX  HAHA  CAH  CAA   109.64  3.000
 HJX  HAH   CAH  CAA   109.62  3.000
 HJX  CAI   CAH  CAA   112.72  3.000
 HJX  HAIA  CAI  HAI   105.96  3.000
 HJX  HAIA  CAI  CAJ   109.34  3.000
 HJX  HAI   CAI  CAJ   109.33  3.000
 HJX  HAIA  CAI  CAH   109.25  3.000
 HJX  HAI   CAI  CAH   109.28  3.000
 HJX  CAJ   CAI  CAH   113.41  3.000
 HJX  HAJA  CAJ  HAJ   106.00  3.000
 HJX  HAJA  CAJ  CAK   109.35  3.000
 HJX  HAJ   CAJ  CAK   109.36  3.000
 HJX  HAJA  CAJ  CAI   109.34  3.000
 HJX  HAJ   CAJ  CAI   109.32  3.000
 HJX  CAK   CAJ  CAI   113.22  3.000
 HJX  HAKA  CAK  HAK   105.99  3.000
 HJX  HAKA  CAK  CAL   109.32  3.000
 HJX  HAK   CAK  CAL   109.29  3.000
 HJX  HAKA  CAK  CAJ   109.34  3.000
 HJX  HAK   CAK  CAJ   109.34  3.000
 HJX  CAL   CAK  CAJ   113.30  3.000
 HJX  HALA  CAL  HAL   106.00  3.000
 HJX  HALA  CAL  CAM   109.32  3.000
 HJX  HAL   CAL  CAM   109.36  3.000
 HJX  HALA  CAL  CAK   109.31  3.000
 HJX  HAL   CAL  CAK   109.31  3.000
 HJX  CAM   CAL  CAK   113.28  3.000
 HJX  HAMA  CAM  HAM   106.01  3.000
 HJX  HAMA  CAM  CAN   109.34  3.000
 HJX  HAM   CAM  CAN   109.30  3.000
 HJX  HAMA  CAM  CAL   109.37  3.000
 HJX  HAM   CAM  CAL   109.34  3.000
 HJX  CAN   CAM  CAL   113.23  3.000
 HJX  HANA  CAN  HAN   105.99  3.000
 HJX  HANA  CAN  CAO   109.29  3.000
 HJX  HAN   CAN  CAO   109.36  3.000
 HJX  HANA  CAN  CAM   109.28  3.000
 HJX  HAN   CAN  CAM   109.30  3.000
 HJX  CAO   CAN  CAM   113.35  3.000
 HJX  HAOA  CAO  HAO   106.03  3.000
 HJX  HAOA  CAO  CAP   109.38  3.000
 HJX  HAO   CAO  CAP   109.31  3.000
 HJX  HAOA  CAO  CAN   109.41  3.000
 HJX  HAO   CAO  CAN   109.35  3.000
 HJX  CAP   CAO  CAN   113.12  3.000
 HJX  HAPA  CAP  HAP   106.00  3.000
 HJX  HAPA  CAP  CAQ   109.26  3.000
 HJX  HAP   CAP  CAQ   109.36  3.000
 HJX  HAPA  CAP  CAO   109.26  3.000
 HJX  HAP   CAP  CAO   109.31  3.000
 HJX  CAQ   CAP  CAO   113.38  3.000
 HJX  HAQA  CAQ  HAQ   106.11  3.000
 HJX  HAQA  CAQ  CAR   109.42  3.000
 HJX  HAQ   CAQ  CAR   109.33  3.000
 HJX  HAQA  CAQ  CAP   109.50  3.000
 HJX  HAQ   CAQ  CAP   109.40  3.000
 HJX  CAR   CAQ  CAP   112.86  3.000
 HJX  HARA  CAR  HAR   106.09  3.000
 HJX  HARA  CAR  CAS   109.47  3.000
 HJX  HAR   CAR  CAS   109.60  3.000
 HJX  HARA  CAR  CAQ   109.15  3.000
 HJX  HAR   CAR  CAQ   109.25  3.000
 HJX  CAS   CAR  CAQ   113.04  3.000
 HJX  HASA  CAS  HAS   106.94  3.000
 HJX  HASA  CAS  CAT   109.68  3.000
 HJX  HAS   CAS  CAT   109.47  3.000
 HJX  HASA  CAS  CAR   109.78  3.000
 HJX  HAS   CAS  CAR   109.67  3.000
 HJX  CAT   CAS  CAR   111.21  3.000
 HJX  HATA  CAT  HAT   107.36  3.000
 HJX  HATA  CAT  OAU   110.58  3.000
 HJX  HAT   CAT  OAU   110.68  3.000
 HJX  HATA  CAT  CAS   109.87  3.000
 HJX  HAT   CAT  CAS   110.03  3.000
 HJX  OAU   CAT  CAS   108.33  3.000
 HJX  CAX   OAU  CAT   119.47  3.000
 HJX  CAY   CAW  CAF   120.83  3.000
 HJX  CAY   CAW  OAD   120.64  3.000
 HJX  CAF   CAW  OAD   118.53  3.000
 HJX  CAY   CAX  OAU   117.73  3.000
 HJX  CAY   CAX  CAG   120.59  3.000
 HJX  OAU   CAX  CAG   121.69  3.000
 HJX  CAX   CAY  CAW   118.07  3.000
 HJX  CAX   CAY  CAV   123.59  3.000
 HJX  CAW   CAY  CAV   118.33  3.000
 HJX  CAY   CAV  OAC   121.79  3.000
 HJX  CAY   CAV  OAB   114.91  3.000
 HJX  OAC   CAV  OAB   123.30  3.000
 HJX  HOAD  OAD  CAW   102.63  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  Var_01    CAW  CAY  CAV  OAB     1.08  30.0  2
 HJX  Var_02    CAY  CAX  OAU  CAT   177.52  30.0  2
 HJX  Var_03    HAT  CAT  OAU  CAX    61.94  30.0  3
 HJX  Var_04    CAJ  CAI  CAH  CAA   180.00  30.0  1
 HJX  Var_05    CAK  CAJ  CAI  CAH  -179.92  30.0  1
 HJX  Var_06    CAL  CAK  CAJ  CAI  -179.99  30.0  1
 HJX  Var_07    CAM  CAL  CAK  CAJ   179.90  30.0  1
 HJX  Var_08    CAN  CAM  CAL  CAK  -179.95  30.0  1
 HJX  Var_09    CAO  CAN  CAM  CAL   179.70  30.0  3
 HJX  Var_10    CAP  CAO  CAN  CAM  -179.86  30.0  1
 HJX  Var_11    CAQ  CAP  CAO  CAN   179.47  30.0  1
 HJX  Var_12    CAR  CAQ  CAP  CAO  -179.74  30.0  1
 HJX  Var_13    CAS  CAR  CAQ  CAP   179.24  30.0  1
 HJX  Var_14    CAT  CAS  CAR  CAQ  -179.47  30.0  1
 HJX  Var_15    OAU  CAT  CAS  CAR   179.16  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  CAV  0.020
 HJX  plan-1  OAD  0.020
 HJX  plan-2  OAB  0.020
 HJX  plan-2  OAC  0.020
 HJX  plan-2  CAY  0.020
 HJX  plan-2  CAV  0.020

