# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:57:18 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  54  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 PERFECT
;

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  -0.741  -0.5538   2.8262  -1.3752
 2E3  CAS   C  C      0   0.074  -1.2095   1.6286  -0.7481
 2E3  CAN   C  C1     0  -0.357  -2.5314   1.3226  -1.0349
 2E3  CAX   C  C      0   0.145  -3.1987   0.2123  -0.5125
 2E3  CAZ   C  CT     0  -0.170  -4.6527  -0.0218  -0.9071
 2E3  CAB   C  CH3    0  -0.639  -5.5315   0.9945  -0.1631
 2E3  CAC   C  CH3    0  -0.649  -4.8586   0.1593  -2.4150
 2E3  CAP   C  CH2    0  -0.422  -5.0735  -1.4500  -0.5484
 2E3  CAQ   C  CH2    0  -0.427  -4.6503  -1.8414   0.8517
 2E3  CBA   C  CT     0  -0.170  -3.1275  -1.8579   1.0161
 2E3  CAD   C  CH3    0  -0.637  -2.5418  -3.1092   0.3468
 2E3  CAE   C  CH3    0  -0.648  -2.8229  -1.9170   2.5182
 2E3  CAY   C  C      0   0.135  -2.5085  -0.6226   0.3748
 2E3  CAO   C  C1     0  -0.327  -1.1740  -0.3241   0.6531
 2E3  CAV   C  C      0  -0.025  -0.5139   0.7718   0.1160
 2E3  CAW   C  CR6    0  -0.050   0.9159   0.9986   0.4425
 2E3  CAM   C  CR16   0  -0.350   1.9032   0.1731  -0.0827
 2E3  CAU   C  CR6    0   0.305   1.2983   2.0378   1.2943
 2E3  OAH   O  OH1    0  -0.617   0.4044   2.8617   1.8758
 2E3  CAL   C  CR16   0  -0.312   2.6482   2.2450   1.5756
 2E3  CAK   C  CR16   0  -0.320   3.6100   1.4216   1.0247
 2E3  CAT   C  CR6    0   0.151   3.2598   0.3607   0.1829
 2E3  CAJ   C  C1     0  -0.253   4.2315  -0.5476  -0.4242
 2E3  CAI   C  C1     0  -0.449   5.5630  -0.4449  -0.4040
 2E3  CAR   C  C      0   0.401   6.4772  -1.4442  -1.0718
 2E3  OAG   O  OC    -1  -0.620   7.6978  -1.1873  -1.0003
 2E3  OAF   O  O      0  -0.603   5.9564  -2.4288  -1.6351
 2E3  HAA   H  HCH3   0   0.246   0.4259   2.5798  -1.7858
 2E3  HAAA  H  HCH3   0   0.251  -1.1667   3.2248  -2.1825
 2E3  HAAB  H  HCH3   0   0.242  -0.4039   3.6331  -0.6551
 2E3  HAN   H  H      0   0.236  -3.0603   1.9846  -1.7108
 2E3  HAB   H  HCH3   0   0.231  -5.2720   2.0166  -0.4437
 2E3  HABA  H  HCH3   0   0.226  -6.5857   0.8398  -0.4047
 2E3  HABB  H  HCH3   0   0.231  -5.4214   0.9151   0.9193
 2E3  HAC   H  HCH3   0   0.229  -4.1962  -0.4934  -2.9864
 2E3  HACA  H  HCH3   0   0.231  -5.8870  -0.0952  -2.6797
 2E3  HACB  H  HCH3   0   0.230  -4.6886   1.1840  -2.7461
 2E3  HAP   H  HCH2   0   0.231  -6.1579  -1.5377  -0.6591
 2E3  HAPA  H  HCH2   0   0.227  -4.6373  -2.1456  -1.2727
 2E3  HAQ   H  HCH2   0   0.228  -5.0887  -1.1492   1.5776
 2E3  HAQA  H  HCH2   0   0.232  -5.0425  -2.8302   1.1064
 2E3  HAD   H  HCH3   0   0.230  -2.7408  -3.1319  -0.7254
 2E3  HADA  H  HCH3   0   0.230  -1.4589  -3.1548   0.4773
 2E3  HADB  H  HCH3   0   0.226  -2.9700  -4.0118   0.7889
 2E3  HAE   H  HCH3   0   0.230  -3.3748  -2.7441   2.9703
 2E3  HAEA  H  HCH3   0   0.229  -1.7662  -2.0840   2.7288
 2E3  HAEB  H  HCH3   0   0.228  -3.1269  -0.9971   3.0203
 2E3  HAO   H  H      0   0.237  -0.6116  -0.9736   1.3137
 2E3  HAM   H  HCR6   0   0.249   1.6018  -0.6413  -0.7325
 2E3  HOAH  H  HOH1   0   0.474  -0.4956   2.5720   1.6786
 2E3  HAL   H  HCR6   0   0.264   2.9359   3.0528   2.2373
 2E3  HAK   H  HCR6   0   0.252   4.6483   1.6066   1.2685
 2E3  HAJ   H  H      0   0.234   3.8022  -1.3946  -0.9523
 2E3  HAI   H  H      0   0.225   6.0455   0.3897   0.0972

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    1.502  0.020  1.502
 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  1.402  0.020  1.402
 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  1.400  0.020  1.400
 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    1.523  0.020  1.523
 2E3  CAD  CBA   single    1.535  0.020  1.535
 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    1.484  0.020  1.484
 2E3  CAU  CAW   aromatic  1.397  0.020  1.397
 2E3  CAW  CAM   aromatic  1.390  0.020  1.390
 2E3  CAT  CAM   aromatic  1.395  0.020  1.395
 2E3  CAM  HAM   single    0.930  0.020  1.080
 2E3  CAL  CAU   aromatic  1.394  0.020  1.394
 2E3  OAH  CAU   single    1.348  0.020  1.348
 2E3  OAH  HOAH  single    0.850  0.020  0.980
 2E3  CAL  CAK   aromatic  1.381  0.020  1.381
 2E3  CAL  HAL   single    0.930  0.020  1.080
 2E3  CAK  CAT   aromatic  1.399  0.020  1.399
 2E3  CAK  HAK   single    0.930  0.020  1.080
 2E3  CAT  CAJ   single    1.462  0.020  1.462
 2E3  CAI  CAJ   double    1.336  0.020  1.336
 2E3  CAJ  HAJ   single    0.930  0.020  1.080
 2E3  CAI  CAR   single    1.510  0.020  1.510
 2E3  CAI  HAI   single    0.930  0.020  1.080
 2E3  OAF  CAR   deloc     1.248  0.020  1.248
 2E3  CAR  OAG   deloc     1.249  0.020  1.249

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  107.19  3.000
 2E3  HAAB  CAA  HAA   106.98  3.000
 2E3  HAAA  CAA  HAA   108.01  3.000
 2E3  HAAB  CAA  CAS   111.94  3.000
 2E3  HAAA  CAA  CAS   110.83  3.000
 2E3  HAA   CAA  CAS   111.67  3.000
 2E3  CAV   CAS  CAN   117.75  3.000
 2E3  CAN   CAS  CAA   120.37  3.000
 2E3  CAV   CAS  CAA   121.87  3.000
 2E3  HAN   CAN  CAX   119.05  3.000
 2E3  HAN   CAN  CAS   117.34  3.000
 2E3  CAX   CAN  CAS   123.61  3.000
 2E3  CAY   CAX  CAZ   122.86  3.000
 2E3  CAZ   CAX  CAN   118.74  3.000
 2E3  CAY   CAX  CAN   118.39  3.000
 2E3  CAP   CAZ  CAC   107.68  3.000
 2E3  CAP   CAZ  CAB   110.27  3.000
 2E3  CAC   CAZ  CAB   108.76  3.000
 2E3  CAP   CAZ  CAX   110.16  3.000
 2E3  CAB   CAZ  CAX   108.59  3.000
 2E3  CAC   CAZ  CAX   111.38  3.000
 2E3  HABB  CAB  HABA  107.85  3.000
 2E3  HABB  CAB  HAB   107.41  3.000
 2E3  HABA  CAB  HAB   107.77  3.000
 2E3  HABB  CAB  CAZ   112.01  3.000
 2E3  HABA  CAB  CAZ   110.57  3.000
 2E3  HAB   CAB  CAZ   111.05  3.000
 2E3  HACB  CAC  HACA  106.99  3.000
 2E3  HACB  CAC  HAC   107.97  3.000
 2E3  HACA  CAC  HAC   107.77  3.000
 2E3  HACB  CAC  CAZ   112.88  3.000
 2E3  HACA  CAC  CAZ   109.72  3.000
 2E3  HAC   CAC  CAZ   111.28  3.000
 2E3  HAPA  CAP  HAP   106.09  3.000
 2E3  HAPA  CAP  CAQ   109.64  3.000
 2E3  HAP   CAP  CAQ   110.49  3.000
 2E3  HAPA  CAP  CAZ   109.15  3.000
 2E3  HAP   CAP  CAZ   108.87  3.000
 2E3  CAQ   CAP  CAZ   112.38  3.000
 2E3  HAQA  CAQ  HAQ   105.88  3.000
 2E3  HAQA  CAQ  CBA   108.77  3.000
 2E3  HAQ   CAQ  CBA   109.50  3.000
 2E3  HAQA  CAQ  CAP   110.41  3.000
 2E3  HAQ   CAQ  CAP   109.75  3.000
 2E3  CBA   CAQ  CAP   112.33  3.000
 2E3  CAY   CBA  CAE   111.28  3.000
 2E3  CAE   CBA  CAD   108.65  3.000
 2E3  CAY   CBA  CAD   108.81  3.000
 2E3  CAE   CBA  CAQ   107.64  3.000
 2E3  CAD   CBA  CAQ   109.96  3.000
 2E3  CAY   CBA  CAQ   110.49  3.000
 2E3  HADB  CAD  HADA  107.81  3.000
 2E3  HADB  CAD  HAD   108.00  3.000
 2E3  HADA  CAD  HAD   107.31  3.000
 2E3  HADB  CAD  CBA   110.34  3.000
 2E3  HADA  CAD  CBA   111.13  3.000
 2E3  HAD   CAD  CBA   112.08  3.000
 2E3  HAEB  CAE  HAEA  108.07  3.000
 2E3  HAEB  CAE  HAE   107.88  3.000
 2E3  HAEA  CAE  HAE   107.09  3.000
 2E3  HAEB  CAE  CBA   111.27  3.000
 2E3  HAEA  CAE  CBA   112.80  3.000
 2E3  HAE   CAE  CBA   109.52  3.000
 2E3  CAO   CAY  CBA   118.56  3.000
 2E3  CAO   CAY  CAX   118.05  3.000
 2E3  CBA   CAY  CAX   123.37  3.000
 2E3  HAO   CAO  CAV   117.54  3.000
 2E3  HAO   CAO  CAY   119.32  3.000
 2E3  CAV   CAO  CAY   123.14  3.000
 2E3  CAW   CAV  CAO   119.60  3.000
 2E3  CAW   CAV  CAS   121.35  3.000
 2E3  CAO   CAV  CAS   119.03  3.000
 2E3  CAU   CAW  CAM   118.54  3.000
 2E3  CAM   CAW  CAV   120.69  3.000
 2E3  CAU   CAW  CAV   120.77  3.000
 2E3  HAM   CAM  CAT   119.03  3.000
 2E3  HAM   CAM  CAW   118.35  3.000
 2E3  CAT   CAM  CAW   122.61  3.000
 2E3  CAL   CAU  OAH   117.67  3.000
 2E3  OAH   CAU  CAW   122.43  3.000
 2E3  CAL   CAU  CAW   119.90  3.000
 2E3  HOAH  OAH  CAU   110.28  3.000
 2E3  HAL   CAL  CAK   120.23  3.000
 2E3  HAL   CAL  CAU   119.42  3.000
 2E3  CAK   CAL  CAU   120.35  3.000
 2E3  HAK   CAK  CAT   120.35  3.000
 2E3  HAK   CAK  CAL   118.44  3.000
 2E3  CAT   CAK  CAL   121.20  3.000
 2E3  CAJ   CAT  CAK   123.69  3.000
 2E3  CAJ   CAT  CAM   118.93  3.000
 2E3  CAK   CAT  CAM   117.38  3.000
 2E3  HAJ   CAJ  CAI   117.46  3.000
 2E3  HAJ   CAJ  CAT   115.05  3.000
 2E3  CAI   CAJ  CAT   127.48  3.000
 2E3  HAI   CAI  CAR   116.33  3.000
 2E3  HAI   CAI  CAJ   120.58  3.000
 2E3  CAR   CAI  CAJ   123.09  3.000
 2E3  OAF   CAR  OAG   126.56  3.000
 2E3  OAG   CAR  CAI   115.47  3.000
 2E3  OAF   CAR  CAI   117.97  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  Var_01    CAP  CAZ  CAX  CAN   164.84  30.0  1
 2E3  Var_02    CAQ  CBA  CAY  CAX   -14.61  30.0  1
 2E3  Var_03    CAQ  CAP  CAZ  CAX    46.51  30.0  1
 2E3  Var_04    CBA  CAQ  CAP  CAZ   -63.43  30.0  1
 2E3  Var_05    CAY  CBA  CAQ  CAP    44.47  30.0  1
 2E3  Var_06    CAI  CAJ  CAT  CAM   172.35  30.0  2
 2E3  Var_07    HAA  CAA  CAS  CAN  -132.53  30.0  2
 2E3  Var_08    HAC  CAC  CAZ  CAX    56.11  30.0  3
 2E3  Var_09    HAB  CAB  CAZ  CAX    61.76  30.0  3
 2E3  Var_10    HAD  CAD  CBA  CAQ    61.55  30.0  3
 2E3  Var_11    HAE  CAE  CBA  CAQ    52.16  30.0  3
 2E3  Var_12    CAR  CAI  CAJ  CAT  -179.81   0.0  2
 2E3  Var_13    OAF  CAR  CAI  CAJ    -2.03  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-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

