# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:16:45 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2c(cc1c3cc(/C=C/C(O)=O)ccc3O)C(C)(C)CCC2(C)C
#
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
 2E3  2E3  '(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid'  ligand  55  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2E3
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
 2E3  CAA   C  CH3   0  -0.749  -0.6620   2.9012  -1.3571
 2E3  CAS   C  CR6   0   0.081  -1.2697   1.6754  -0.7394
 2E3  CAN   C  CR16  0  -0.361  -2.5833   1.3320  -1.0205
 2E3  CAX   C  CR6   0   0.143  -3.2132   0.1924  -0.5134
 2E3  CAZ   C  CT    0  -0.170  -4.6638  -0.0772  -0.8973
 2E3  CAB   C  CH3   0  -0.638  -5.5648   0.8981  -0.1257
 2E3  CAC   C  CH3   0  -0.649  -4.8934   0.1247  -2.3991
 2E3  CAP   C  CH2   0  -0.422  -5.0407  -1.5236  -0.5618
 2E3  CAQ   C  CH2   0  -0.425  -4.5822  -1.9363   0.8209
 2E3  CBA   C  CT    0  -0.169  -3.0572  -1.9119   0.9597
 2E3  CAD   C  CH3   0  -0.637  -2.4447  -3.1210   0.2381
 2E3  CAE   C  CH3   0  -0.648  -2.7234  -2.0141   2.4530
 2E3  CAY   C  CR6   0   0.134  -2.4875  -0.6381   0.3480
 2E3  CAO   C  CR16  0  -0.347  -1.1607  -0.3006   0.6210
 2E3  CAV   C  CR6   0   0.075  -0.5414   0.8273   0.1040
 2E3  CAW   C  CR6   0  -0.066   0.8879   1.0680   0.4135
 2E3  CAM   C  CR16  0  -0.335   1.8588   0.1966  -0.0587
 2E3  CAU   C  CR6   0   0.335   1.2986   2.1457   1.2060
 2E3  OAH   O  OH1   0  -0.610   0.3519   2.9541   1.7028
 2E3  CAL   C  CR16  0  -0.356   2.6555   2.3440   1.4713
 2E3  CAK   C  CR16  0  -0.306   3.6009   1.4721   0.9737
 2E3  CAT   C  CR6   0   0.144   3.2205   0.3716   0.2004
 2E3  CAJ   C  C1    0  -0.215   4.1627  -0.5915  -0.3421
 2E3  CAI   C  C1    0  -0.433   5.4997  -0.5502  -0.2580
 2E3  CAR   C  C     0   0.533   6.3158  -1.6135  -0.8545
 2E3  OAG   O  OH1   0  -0.606   7.6165  -1.3935  -0.6725
 2E3  OAF   O  O     0  -0.457   5.8903  -2.5829  -1.4430
 2E3  HAA   H  HCH3  0   0.239   0.3370   2.7041  -1.7483
 2E3  HAAA  H  HCH3  0   0.246  -1.2757   3.2673  -2.1795
 2E3  HAAB  H  HCH3  0   0.248  -0.5672   3.7109  -0.6325
 2E3  HAN   H  HCR6  0   0.232  -3.1372   1.9882  -1.6822
 2E3  HAB   H  HCH3  0   0.230  -5.3382   1.9330  -0.3874
 2E3  HABA  H  HCH3  0   0.225  -6.6163   0.7184  -0.3618
 2E3  HABB  H  HCH3  0   0.231  -5.4429   0.8010   0.9540
 2E3  HAC   H  HCH3  0   0.228  -4.2232  -0.5022  -2.9899
 2E3  HACA  H  HCH3  0   0.230  -5.9188  -0.1503  -2.6548
 2E3  HACB  H  HCH3  0   0.229  -4.7523   1.1586  -2.7152
 2E3  HAP   H  HCH2  0   0.230  -6.1244  -1.6372  -0.6559
 2E3  HAPA  H  HCH2  0   0.226  -4.6008  -2.1920  -1.3090
 2E3  HAQ   H  HCH2  0   0.228  -5.0274  -1.2772   1.5730
 2E3  HAQA  H  HCH2  0   0.231  -4.9412  -2.9426   1.0564
 2E3  HAD   H  HCH3  0   0.229  -2.6546  -3.1090  -0.8322
 2E3  HADA  H  HCH3  0   0.229  -1.3595  -3.1399   0.3560
 2E3  HADB  H  HCH3  0   0.225  -2.8412  -4.0522   0.6496
 2E3  HAE   H  HCH3  0   0.229  -3.2395  -2.8743   2.8855
 2E3  HAEA  H  HCH3  0   0.229  -1.6579  -2.1537   2.6378
 2E3  HAEB  H  HCH3  0   0.228  -3.0466  -1.1228   2.9935
 2E3  HAO   H  HCR6  0   0.234  -0.5726  -0.9446   1.2644
 2E3  HAM   H  HCR6  0   0.256   1.5434  -0.6490  -0.6600
 2E3  HOAH  H  HOH1  0   0.480   0.7502   3.6640   2.2199
 2E3  HAL   H  HCR6  0   0.278   2.9678   3.1850   2.0801
 2E3  HAK   H  HCR6  0   0.263   4.6428   1.6538   1.2027
 2E3  HAJ   H  H     0   0.267   3.7131  -1.4291  -0.8673
 2E3  HAI   H  H     0   0.277   6.0203   0.2565   0.2433
 2E3  HOAG  H  HOH1  0   0.479   8.1296  -2.1128  -1.0688

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
 2E3  CAA  CAS   single    1.501  0.020  1.501
 2E3  CAA  HAA   single    0.970  0.020  1.090
 2E3  CAA  HAAA  single    0.970  0.020  1.090
 2E3  CAA  HAAB  single    0.970  0.020  1.090
 2E3  CAS  CAV   aromatic  1.400  0.020  1.400
 2E3  CAS  CAN   aromatic  1.387  0.020  1.387
 2E3  CAN  CAX   aromatic  1.397  0.020  1.397
 2E3  CAN  HAN   single    0.930  0.020  1.080
 2E3  CAX  CAY   aromatic  1.399  0.020  1.399
 2E3  CAX  CAZ   single    1.525  0.020  1.525
 2E3  CAC  CAZ   single    1.533  0.020  1.533
 2E3  CAZ  CAB   single    1.536  0.020  1.536
 2E3  CAZ  CAP   single    1.532  0.020  1.532
 2E3  CAB  HAB   single    0.970  0.020  1.090
 2E3  CAB  HABA  single    0.970  0.020  1.090
 2E3  CAB  HABB  single    0.970  0.020  1.090
 2E3  CAC  HAC   single    0.970  0.020  1.090
 2E3  CAC  HACA  single    0.970  0.020  1.090
 2E3  CAC  HACB  single    0.970  0.020  1.090
 2E3  CAP  CAQ   single    1.514  0.020  1.514
 2E3  CAP  HAP   single    0.970  0.020  1.090
 2E3  CAP  HAPA  single    0.970  0.020  1.090
 2E3  CBA  CAQ   single    1.532  0.020  1.532
 2E3  CAQ  HAQ   single    0.970  0.020  1.090
 2E3  CAQ  HAQA  single    0.970  0.020  1.090
 2E3  CAY  CBA   single    1.524  0.020  1.524
 2E3  CAD  CBA   single    1.536  0.020  1.536
 2E3  CBA  CAE   single    1.534  0.020  1.534
 2E3  CAD  HAD   single    0.970  0.020  1.090
 2E3  CAD  HADA  single    0.970  0.020  1.090
 2E3  CAD  HADB  single    0.970  0.020  1.090
 2E3  CAE  HAE   single    0.970  0.020  1.090
 2E3  CAE  HAEA  single    0.970  0.020  1.090
 2E3  CAE  HAEB  single    0.970  0.020  1.090
 2E3  CAO  CAY   aromatic  1.396  0.020  1.396
 2E3  CAV  CAO   aromatic  1.387  0.020  1.387
 2E3  CAO  HAO   single    0.930  0.020  1.080
 2E3  CAW  CAV   single    1.482  0.020  1.482
 2E3  CAU  CAW   aromatic  1.399  0.020  1.399
 2E3  CAW  CAM   aromatic  1.387  0.020  1.387
 2E3  CAT  CAM   aromatic  1.397  0.020  1.397
 2E3  CAM  HAM   single    0.930  0.020  1.080
 2E3  CAL  CAU   aromatic  1.397  0.020  1.397
 2E3  OAH  CAU   single    1.340  0.020  1.340
 2E3  OAH  HOAH  single    0.850  0.020  0.980
 2E3  CAL  CAK   aromatic  1.379  0.020  1.379
 2E3  CAL  HAL   single    0.930  0.020  1.080
 2E3  CAK  CAT   aromatic  1.398  0.020  1.398
 2E3  CAK  HAK   single    0.930  0.020  1.080
 2E3  CAT  CAJ   single    1.452  0.020  1.452
 2E3  CAI  CAJ   double    1.340  0.020  1.340
 2E3  CAJ  HAJ   single    0.930  0.020  1.080
 2E3  CAI  CAR   single    1.467  0.020  1.467
 2E3  CAI  HAI   single    0.930  0.020  1.080
 2E3  OAF  CAR   double    1.211  0.020  1.211
 2E3  CAR  OAG   single    1.332  0.020  1.332
 2E3  OAG  HOAG  single    0.850  0.020  0.980

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
 2E3  HAAB  CAA  HAAA  107.52  3.000
 2E3  HAAB  CAA  HAA   107.03  3.000
 2E3  HAAA  CAA  HAA   107.81  3.000
 2E3  HAAB  CAA  CAS   111.59  3.000
 2E3  HAAA  CAA  CAS   110.91  3.000
 2E3  HAA   CAA  CAS   111.76  3.000
 2E3  CAV   CAS  CAN   117.70  3.000
 2E3  CAN   CAS  CAA   120.16  3.000
 2E3  CAV   CAS  CAA   122.13  3.000
 2E3  HAN   CAN  CAX   119.01  3.000
 2E3  HAN   CAN  CAS   117.24  3.000
 2E3  CAX   CAN  CAS   123.75  3.000
 2E3  CAY   CAX  CAZ   122.92  3.000
 2E3  CAZ   CAX  CAN   118.80  3.000
 2E3  CAY   CAX  CAN   118.27  3.000
 2E3  CAP   CAZ  CAC   107.58  3.000
 2E3  CAP   CAZ  CAB   110.20  3.000
 2E3  CAC   CAZ  CAB   108.71  3.000
 2E3  CAP   CAZ  CAX   110.24  3.000
 2E3  CAB   CAZ  CAX   108.63  3.000
 2E3  CAC   CAZ  CAX   111.46  3.000
 2E3  HABB  CAB  HABA  107.87  3.000
 2E3  HABB  CAB  HAB   107.37  3.000
 2E3  HABA  CAB  HAB   107.70  3.000
 2E3  HABB  CAB  CAZ   112.04  3.000
 2E3  HABA  CAB  CAZ   110.59  3.000
 2E3  HAB   CAB  CAZ   111.10  3.000
 2E3  HACB  CAC  HACA  107.00  3.000
 2E3  HACB  CAC  HAC   107.96  3.000
 2E3  HACA  CAC  HAC   107.77  3.000
 2E3  HACB  CAC  CAZ   112.93  3.000
 2E3  HACA  CAC  CAZ   109.69  3.000
 2E3  HAC   CAC  CAZ   111.28  3.000
 2E3  HAPA  CAP  HAP   106.02  3.000
 2E3  HAPA  CAP  CAQ   109.58  3.000
 2E3  HAP   CAP  CAQ   110.51  3.000
 2E3  HAPA  CAP  CAZ   109.16  3.000
 2E3  HAP   CAP  CAZ   108.84  3.000
 2E3  CAQ   CAP  CAZ   112.51  3.000
 2E3  HAQA  CAQ  HAQ   105.82  3.000
 2E3  HAQA  CAQ  CBA   108.78  3.000
 2E3  HAQ   CAQ  CBA   109.45  3.000
 2E3  HAQA  CAQ  CAP   110.36  3.000
 2E3  HAQ   CAQ  CAP   109.89  3.000
 2E3  CBA   CAQ  CAP   112.33  3.000
 2E3  CAY   CBA  CAE   111.42  3.000
 2E3  CAE   CBA  CAD   108.56  3.000
 2E3  CAY   CBA  CAD   108.69  3.000
 2E3  CAE   CBA  CAQ   107.69  3.000
 2E3  CAD   CBA  CAQ   110.00  3.000
 2E3  CAY   CBA  CAQ   110.45  3.000
 2E3  HADB  CAD  HADA  107.78  3.000
 2E3  HADB  CAD  HAD   108.01  3.000
 2E3  HADA  CAD  HAD   107.30  3.000
 2E3  HADB  CAD  CBA   110.45  3.000
 2E3  HADA  CAD  CBA   111.06  3.000
 2E3  HAD   CAD  CBA   112.07  3.000
 2E3  HAEB  CAE  HAEA  108.06  3.000
 2E3  HAEB  CAE  HAE   107.89  3.000
 2E3  HAEA  CAE  HAE   107.08  3.000
 2E3  HAEB  CAE  CBA   111.31  3.000
 2E3  HAEA  CAE  CBA   112.72  3.000
 2E3  HAE   CAE  CBA   109.58  3.000
 2E3  CAO   CAY  CBA   118.62  3.000
 2E3  CAO   CAY  CAX   118.02  3.000
 2E3  CBA   CAY  CAX   123.32  3.000
 2E3  HAO   CAO  CAV   117.54  3.000
 2E3  HAO   CAO  CAY   119.22  3.000
 2E3  CAV   CAO  CAY   123.24  3.000
 2E3  CAW   CAV  CAO   119.00  3.000
 2E3  CAW   CAV  CAS   121.94  3.000
 2E3  CAO   CAV  CAS   119.00  3.000
 2E3  CAU   CAW  CAM   118.11  3.000
 2E3  CAM   CAW  CAV   120.12  3.000
 2E3  CAU   CAW  CAV   121.76  3.000
 2E3  HAM   CAM  CAT   118.94  3.000
 2E3  HAM   CAM  CAW   118.36  3.000
 2E3  CAT   CAM  CAW   122.70  3.000
 2E3  CAL   CAU  OAH   122.02  3.000
 2E3  OAH   CAU  CAW   117.85  3.000
 2E3  CAL   CAU  CAW   120.13  3.000
 2E3  HOAH  OAH  CAU   110.55  3.000
 2E3  HAL   CAL  CAK   119.71  3.000
 2E3  HAL   CAL  CAU   119.77  3.000
 2E3  CAK   CAL  CAU   120.51  3.000
 2E3  HAK   CAK  CAT   120.75  3.000
 2E3  HAK   CAK  CAL   118.53  3.000
 2E3  CAT   CAK  CAL   120.72  3.000
 2E3  CAJ   CAT  CAK   123.52  3.000
 2E3  CAJ   CAT  CAM   118.68  3.000
 2E3  CAK   CAT  CAM   117.80  3.000
 2E3  HAJ   CAJ  CAI   117.84  3.000
 2E3  HAJ   CAJ  CAT   115.05  3.000
 2E3  CAI   CAJ  CAT   127.10  3.000
 2E3  HAI   CAI  CAR   117.43  3.000
 2E3  HAI   CAI  CAJ   122.11  3.000
 2E3  CAR   CAI  CAJ   120.47  3.000
 2E3  OAF   CAR  OAG   122.80  3.000
 2E3  OAG   CAR  CAI   111.60  3.000
 2E3  OAF   CAR  CAI   125.60  3.000
 2E3  HOAG  OAG  CAR   109.82  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
 2E3  CONST_01  CAY   CAO  CAV  CAS     0.00   0.0  0
 2E3  CONST_04  CAY   CAX  CAN  CAS     0.00   0.0  0
 2E3  CONST_05  CAO   CAV  CAS  CAN     0.00   0.0  0
 2E3  CONST_06  CAW   CAV  CAS  CAN   180.00   0.0  0
 2E3  CONST_07  CAO   CAY  CAX  CAN     0.00   0.0  0
 2E3  CONST_08  CAV   CAS  CAN  CAX     0.00   0.0  0
 2E3  CONST_09  CAV   CAO  CAY  CAX     0.00   0.0  0
 2E3  CONST_10  CAW   CAV  CAO  CAY   180.00   0.0  0
 2E3  CONST_13  CAL   CAU  CAW  CAV   180.00   0.0  0
 2E3  CONST_14  CAT   CAM  CAW  CAV   180.00   0.0  0
 2E3  CONST_15  CAK   CAL  CAU  CAW     0.00   0.0  0
 2E3  CONST_16  CAK   CAT  CAM  CAW     0.00   0.0  0
 2E3  CONST_17  CAL   CAU  CAW  CAM     0.00   0.0  0
 2E3  CONST_18  CAL   CAK  CAT  CAM     0.00   0.0  0
 2E3  CONST_19  CAT   CAM  CAW  CAU     0.00   0.0  0
 2E3  CONST_20  CAT   CAK  CAL  CAU     0.00   0.0  0
 2E3  CONST_21  CAO   CAV  CAS  CAA   180.00   0.0  0
 2E3  CONST_22  CAW   CAV  CAS  CAA     0.00   0.0  0
 2E3  CONST_23  CAX   CAN  CAS  CAA   180.00   0.0  0
 2E3  CONST_24  OAH   CAU  CAW  CAV     0.00   0.0  0
 2E3  CONST_25  CAJ   CAT  CAM  CAW   180.00   0.0  0
 2E3  CONST_26  OAH   CAU  CAW  CAM   180.00   0.0  0
 2E3  CONST_27  CAK   CAL  CAU  OAH   180.00   0.0  0
 2E3  CONST_28  CAJ   CAT  CAK  CAL   180.00   0.0  0
 2E3  CONST_29  HAO   CAO  CAV  CAS   180.00   0.0  0
 2E3  CONST_30  HAN   CAN  CAX  CAZ     0.00   0.0  0
 2E3  CONST_31  HAM   CAM  CAW  CAV     0.00   0.0  0
 2E3  CONST_32  HAL   CAL  CAU  CAW   180.00   0.0  0
 2E3  CONST_33  HAK   CAK  CAT  CAM   180.00   0.0  0
 2E3  CONST_34  HOAG  OAG  CAR  CAI   180.00   0.0  0
 2E3  Var_01    CAP   CAZ  CAX  CAN   164.88  30.0  1
 2E3  Var_02    CAQ   CBA  CAY  CAX   -15.47  30.0  1
 2E3  Var_03    CAQ   CAP  CAZ  CAX    45.98  30.0  1
 2E3  Var_04    CBA   CAQ  CAP  CAZ   -63.17  30.0  1
 2E3  Var_05    CAY   CBA  CAQ  CAP    44.89  30.0  1
 2E3  Var_06    CAI   CAJ  CAT  CAM   176.29  30.0  2
 2E3  Var_07    HAA   CAA  CAS  CAN  -134.60  30.0  2
 2E3  Var_08    HAC   CAC  CAZ  CAX    56.46  30.0  3
 2E3  Var_09    HAB   CAB  CAZ  CAX    61.64  30.0  3
 2E3  Var_10    HAD   CAD  CBA  CAQ    62.00  30.0  3
 2E3  Var_11    HAE   CAE  CBA  CAQ    52.30  30.0  3
 2E3  Var_12    CAR   CAI  CAJ  CAT   179.52   0.0  2
 2E3  Var_13    OAF   CAR  CAI  CAJ    -0.38  30.0  2

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
 2E3  plan-1  CAV   0.020
 2E3  plan-1  CAW   0.020
 2E3  plan-1  CAM   0.020
 2E3  plan-1  CAU   0.020
 2E3  plan-1  OAH   0.020
 2E3  plan-1  CAL   0.020
 2E3  plan-1  CAK   0.020
 2E3  plan-1  CAT   0.020
 2E3  plan-1  CAJ   0.020
 2E3  plan-1  HAM   0.020
 2E3  plan-1  HAL   0.020
 2E3  plan-1  HAK   0.020
 2E3  plan-2  CAA   0.020
 2E3  plan-2  CAS   0.020
 2E3  plan-2  CAN   0.020
 2E3  plan-2  CAX   0.020
 2E3  plan-2  CAZ   0.020
 2E3  plan-2  CBA   0.020
 2E3  plan-2  CAY   0.020
 2E3  plan-2  CAO   0.020
 2E3  plan-2  CAV   0.020
 2E3  plan-2  CAW   0.020
 2E3  plan-2  HAN   0.020
 2E3  plan-2  HAO   0.020
 2E3  plan-3  CAI   0.020
 2E3  plan-3  CAR   0.020
 2E3  plan-3  OAG   0.020
 2E3  plan-3  OAF   0.020
 2E3  plan-3  HOAG  0.020
 2E3  plan-4  CAT   0.020
 2E3  plan-4  CAJ   0.020
 2E3  plan-4  CAI   0.020
 2E3  plan-4  CAR   0.020
 2E3  plan-4  HAJ   0.020
 2E3  plan-4  HAI   0.020

