# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:57:18 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (2E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(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
 3TN  3TN  '(2E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid'  ligand  56  28  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3TN
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
 3TN  CAA   C  CH3   0  -0.409  -0.8482   0.7374  -0.6640
 3TN  OAR   O  O2    0  -0.492   0.1559   0.5630   0.3243
 3TN  CAV   C  CR6   0   0.327   1.0269  -0.4522   0.0598
 3TN  CAN   C  CR16  0  -0.386   2.2357  -0.1733  -0.5473
 3TN  CAY   C  CR6   0   0.136   3.1709  -1.1695  -0.8395
 3TN  CBA   C  CT    0  -0.176   4.4861  -0.7586  -1.4886
 3TN  CAB   C  CH3   0  -0.645   5.1018   0.4513  -0.7766
 3TN  CAC   C  CH3   0  -0.637   4.2202  -0.3838  -2.9540
 3TN  CAP   C  CH2   0  -0.421   5.4945  -1.9090  -1.4096
 3TN  CAQ   C  CH2   0  -0.426   4.8863  -3.2379  -1.8083
 3TN  CBB   C  CT    0  -0.172   3.7624  -3.6748  -0.8629
 3TN  CAD   C  CH3   0  -0.635   4.3525  -4.2045   0.4514
 3TN  CAE   C  CH3   0  -0.644   2.9910  -4.8084  -1.5494
 3TN  CAZ   C  CR6   0   0.140   2.8420  -2.4998  -0.5535
 3TN  CAO   C  CR16  0  -0.358   1.6252  -2.7576   0.0830
 3TN  CAX   C  CR6   0   0.002   0.7114  -1.7662   0.4063
 3TN  CAW   C  CR6   0  -0.021  -0.5599  -2.0983   1.0838
 3TN  CAM   C  CR16  0  -0.340  -1.4867  -2.9261   0.4762
 3TN  CAU   C  CR6   0   0.338  -0.8384  -1.6006   2.3680
 3TN  OAH   O  OH1   0  -0.606   0.0952  -0.8451   2.9582
 3TN  CAL   C  CR16  0  -0.371  -2.0414  -1.9202   2.9913
 3TN  CAK   C  CR16  0  -0.295  -2.9558  -2.7397   2.3567
 3TN  CAT   C  CR6   0   0.140  -2.6965  -3.2681   1.0910
 3TN  CAJ   C  C1    0  -0.212  -3.6870  -4.1342   0.4772
 3TN  CAI   C  C1    0  -0.432  -3.5964  -4.7617  -0.7036
 3TN  CAS   C  C     0   0.533  -4.6932  -5.6107  -1.1811
 3TN  OAG   O  OH1   0  -0.607  -4.4106  -6.1566  -2.3627
 3TN  OAF   O  O     0  -0.457  -5.7357  -5.8116  -0.5979
 3TN  HAG   H  HOH1  0   0.479  -5.1466  -6.7162  -2.6500
 3TN  HAI   H  H     0   0.273  -2.7238  -4.6742  -1.3390
 3TN  HAJ   H  H     0   0.267  -4.5930  -4.2782   1.0592
 3TN  HAM   H  HCR6  0   0.252  -1.2570  -3.3011  -0.5139
 3TN  HAH   H  HOH1  0   0.479  -0.2030  -0.5572   3.8292
 3TN  HAL   H  HCR6  0   0.277  -2.2577  -1.5341   3.9803
 3TN  HAK   H  HCR6  0   0.266  -3.8865  -2.9800   2.8560
 3TN  HAO   H  HCR6  0   0.243   1.3760  -3.7763   0.3559
 3TN  HAN   H  HCR6  0   0.247   2.4534   0.8598  -0.7896
 3TN  HAA1  H  HCH3  0   0.220  -1.4759  -0.1519  -0.7669
 3TN  HAA2  H  HCH3  0   0.220  -0.4144   0.9736  -1.6398
 3TN  HAA3  H  HCH3  0   0.238  -1.4732   1.5701  -0.3466
 3TN  HAB1  H  HCH3  0   0.229   4.4830   1.3466  -0.8480
 3TN  HAB2  H  HCH3  0   0.228   5.2710   0.2445   0.2816
 3TN  HAB3  H  HCH3  0   0.230   6.0664   0.6898  -1.2291
 3TN  HAC1  H  HCH3  0   0.226   5.1465  -0.0730  -3.4428
 3TN  HAC2  H  HCH3  0   0.231   3.8058  -1.2173  -3.5222
 3TN  HAC3  H  HCH3  0   0.231   3.5119   0.4431  -3.0292
 3TN  HAP1  H  HCH2  0   0.226   5.8851  -1.9742  -0.3886
 3TN  HAP2  H  HCH2  0   0.232   6.3513  -1.6716  -2.0462
 3TN  HAQ1  H  HCH2  0   0.228   4.4962  -3.1739  -2.8287
 3TN  HAQ2  H  HCH2  0   0.232   5.6550  -4.0156  -1.8295
 3TN  HAD1  H  HCH3  0   0.230   4.9050  -3.4348   0.9918
 3TN  HAD2  H  HCH3  0   0.229   3.5667  -4.5681   1.1161
 3TN  HAD3  H  HCH3  0   0.225   5.0349  -5.0347   0.2564
 3TN  HAE1  H  HCH3  0   0.229   3.6780  -5.6120  -1.8241
 3TN  HAE2  H  HCH3  0   0.228   2.2259  -5.2479  -0.9089
 3TN  HAE3  H  HCH3  0   0.228   2.5038  -4.4588  -2.4616

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
 3TN  CAA  OAR   single    1.420  0.020  1.420
 3TN  CAA  HAA1  single    0.970  0.020  1.090
 3TN  CAA  HAA2  single    0.970  0.020  1.090
 3TN  CAA  HAA3  single    0.970  0.020  1.090
 3TN  OAR  CAV   single    1.364  0.020  1.364
 3TN  CAV  CAN   aromatic  1.381  0.020  1.381
 3TN  CAV  CAX   aromatic  1.395  0.020  1.395
 3TN  CAN  CAY   aromatic  1.397  0.020  1.397
 3TN  CAN  HAN   single    0.930  0.020  1.080
 3TN  CAY  CAZ   aromatic  1.400  0.020  1.400
 3TN  CAY  CBA   single    1.523  0.020  1.523
 3TN  CBA  CAB   single    1.533  0.020  1.533
 3TN  CBA  CAC   single    1.536  0.020  1.536
 3TN  CBA  CAP   single    1.532  0.020  1.532
 3TN  CAB  HAB1  single    0.970  0.020  1.090
 3TN  CAB  HAB2  single    0.970  0.020  1.090
 3TN  CAB  HAB3  single    0.970  0.020  1.090
 3TN  CAC  HAC1  single    0.970  0.020  1.090
 3TN  CAC  HAC2  single    0.970  0.020  1.090
 3TN  CAC  HAC3  single    0.970  0.020  1.090
 3TN  CAP  HAP1  single    0.970  0.020  1.090
 3TN  CAP  HAP2  single    0.970  0.020  1.090
 3TN  CAP  CAQ   single    1.515  0.020  1.515
 3TN  CAQ  HAQ1  single    0.970  0.020  1.090
 3TN  CAQ  HAQ2  single    0.970  0.020  1.090
 3TN  CAQ  CBB   single    1.532  0.020  1.532
 3TN  CBB  CAZ   single    1.524  0.020  1.524
 3TN  CBB  CAD   single    1.535  0.020  1.535
 3TN  CBB  CAE   single    1.533  0.020  1.533
 3TN  CAD  HAD1  single    0.970  0.020  1.090
 3TN  CAD  HAD2  single    0.970  0.020  1.090
 3TN  CAD  HAD3  single    0.970  0.020  1.090
 3TN  CAE  HAE1  single    0.970  0.020  1.090
 3TN  CAE  HAE2  single    0.970  0.020  1.090
 3TN  CAE  HAE3  single    0.970  0.020  1.090
 3TN  CAZ  CAO   aromatic  1.397  0.020  1.397
 3TN  CAO  CAX   aromatic  1.386  0.020  1.386
 3TN  CAO  HAO   single    0.930  0.020  1.080
 3TN  CAX  CAW   single    1.478  0.020  1.478
 3TN  CAW  CAM   aromatic  1.383  0.020  1.383
 3TN  CAW  CAU   aromatic  1.405  0.020  1.405
 3TN  CAM  CAT   aromatic  1.399  0.020  1.399
 3TN  CAM  HAM   single    0.930  0.020  1.080
 3TN  CAU  OAH   single    1.338  0.020  1.338
 3TN  CAU  CAL   aromatic  1.392  0.020  1.392
 3TN  OAH  HAH   single    0.850  0.020  0.980
 3TN  CAL  HAL   single    0.930  0.020  1.080
 3TN  CAL  CAK   aromatic  1.382  0.020  1.382
 3TN  CAK  CAT   aromatic  1.396  0.020  1.396
 3TN  CAK  HAK   single    0.930  0.020  1.080
 3TN  CAT  CAJ   single    1.452  0.020  1.452
 3TN  CAJ  CAI   double    1.340  0.020  1.340
 3TN  CAJ  HAJ   single    0.930  0.020  1.080
 3TN  CAI  CAS   single    1.467  0.020  1.467
 3TN  CAI  HAI   single    0.930  0.020  1.080
 3TN  CAS  OAG   single    1.332  0.020  1.332
 3TN  CAS  OAF   double    1.211  0.020  1.211
 3TN  OAG  HAG   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
 3TN  HAA3  CAA  HAA2  108.82  3.000
 3TN  HAA3  CAA  HAA1  108.67  3.000
 3TN  HAA2  CAA  HAA1  108.63  3.000
 3TN  HAA3  CAA  OAR   107.28  3.000
 3TN  HAA2  CAA  OAR   111.53  3.000
 3TN  HAA1  CAA  OAR   111.82  3.000
 3TN  CAV   OAR  CAA   114.09  3.000
 3TN  CAX   CAV  CAN   119.82  3.000
 3TN  CAX   CAV  OAR   120.57  3.000
 3TN  CAN   CAV  OAR   119.60  3.000
 3TN  HAN   CAN  CAY   119.91  3.000
 3TN  HAN   CAN  CAV   117.82  3.000
 3TN  CAY   CAN  CAV   122.26  3.000
 3TN  CAZ   CAY  CBA   123.11  3.000
 3TN  CBA   CAY  CAN   118.34  3.000
 3TN  CAZ   CAY  CAN   118.52  3.000
 3TN  CAP   CBA  CAC   110.27  3.000
 3TN  CAP   CBA  CAB   107.72  3.000
 3TN  CAC   CBA  CAB   108.67  3.000
 3TN  CAP   CBA  CAY   110.11  3.000
 3TN  CAC   CBA  CAY   108.85  3.000
 3TN  CAB   CBA  CAY   111.21  3.000
 3TN  HAB3  CAB  HAB2  107.83  3.000
 3TN  HAB3  CAB  HAB1  107.14  3.000
 3TN  HAB2  CAB  HAB1  107.87  3.000
 3TN  HAB3  CAB  CBA   109.56  3.000
 3TN  HAB2  CAB  CBA   111.29  3.000
 3TN  HAB1  CAB  CBA   112.93  3.000
 3TN  HAC3  CAC  HAC2  107.25  3.000
 3TN  HAC3  CAC  HAC1  107.68  3.000
 3TN  HAC2  CAC  HAC1  107.85  3.000
 3TN  HAC3  CAC  CBA   111.29  3.000
 3TN  HAC2  CAC  CBA   112.11  3.000
 3TN  HAC1  CAC  CBA   110.47  3.000
 3TN  HAP2  CAP  HAP1  106.04  3.000
 3TN  HAP2  CAP  CAQ   110.60  3.000
 3TN  HAP1  CAP  CAQ   109.65  3.000
 3TN  CAQ   CAP  CBA   112.39  3.000
 3TN  HAP2  CAP  CBA   108.83  3.000
 3TN  HAP1  CAP  CBA   109.12  3.000
 3TN  HAQ2  CAQ  HAQ1  105.91  3.000
 3TN  HAQ2  CAQ  CBB   108.95  3.000
 3TN  HAQ1  CAQ  CBB   109.30  3.000
 3TN  CBB   CAQ  CAP   112.48  3.000
 3TN  HAQ2  CAQ  CAP   110.28  3.000
 3TN  HAQ1  CAQ  CAP   109.71  3.000
 3TN  CAZ   CBB  CAE   110.92  3.000
 3TN  CAE   CBB  CAD   108.76  3.000
 3TN  CAZ   CBB  CAD   108.92  3.000
 3TN  CAE   CBB  CAQ   107.67  3.000
 3TN  CAD   CBB  CAQ   110.16  3.000
 3TN  CAZ   CBB  CAQ   110.39  3.000
 3TN  HAD3  CAD  HAD2  107.77  3.000
 3TN  HAD3  CAD  HAD1  107.96  3.000
 3TN  HAD2  CAD  HAD1  107.34  3.000
 3TN  HAD3  CAD  CBB   110.47  3.000
 3TN  HAD2  CAD  CBB   111.08  3.000
 3TN  HAD1  CAD  CBB   112.05  3.000
 3TN  HAE3  CAE  HAE2  107.86  3.000
 3TN  HAE3  CAE  HAE1  107.83  3.000
 3TN  HAE2  CAE  HAE1  107.01  3.000
 3TN  HAE3  CAE  CBB   111.22  3.000
 3TN  HAE2  CAE  CBB   112.83  3.000
 3TN  HAE1  CAE  CBB   109.88  3.000
 3TN  CAO   CAZ  CBB   118.43  3.000
 3TN  CAO   CAZ  CAY   118.23  3.000
 3TN  CBB   CAZ  CAY   123.31  3.000
 3TN  HAO   CAO  CAX   117.51  3.000
 3TN  HAO   CAO  CAZ   119.23  3.000
 3TN  CAX   CAO  CAZ   123.25  3.000
 3TN  CAW   CAX  CAO   120.86  3.000
 3TN  CAW   CAX  CAV   121.32  3.000
 3TN  CAO   CAX  CAV   117.81  3.000
 3TN  CAU   CAW  CAM   118.73  3.000
 3TN  CAU   CAW  CAX   120.64  3.000
 3TN  CAM   CAW  CAX   120.61  3.000
 3TN  HAM   CAM  CAT   120.02  3.000
 3TN  HAM   CAM  CAW   117.81  3.000
 3TN  CAT   CAM  CAW   122.17  3.000
 3TN  CAL   CAU  OAH   122.35  3.000
 3TN  CAL   CAU  CAW   119.94  3.000
 3TN  OAH   CAU  CAW   117.70  3.000
 3TN  HAH   OAH  CAU   110.56  3.000
 3TN  HAL   CAL  CAK   119.89  3.000
 3TN  CAK   CAL  CAU   120.15  3.000
 3TN  HAL   CAL  CAU   119.96  3.000
 3TN  HAK   CAK  CAT   119.58  3.000
 3TN  HAK   CAK  CAL   119.23  3.000
 3TN  CAT   CAK  CAL   121.19  3.000
 3TN  CAJ   CAT  CAK   118.84  3.000
 3TN  CAJ   CAT  CAM   123.35  3.000
 3TN  CAK   CAT  CAM   117.81  3.000
 3TN  HAJ   CAJ  CAI   117.79  3.000
 3TN  HAJ   CAJ  CAT   114.94  3.000
 3TN  CAI   CAJ  CAT   127.27  3.000
 3TN  HAI   CAI  CAS   117.27  3.000
 3TN  HAI   CAI  CAJ   122.25  3.000
 3TN  CAS   CAI  CAJ   120.48  3.000
 3TN  OAF   CAS  OAG   122.80  3.000
 3TN  OAF   CAS  CAI   125.64  3.000
 3TN  OAG   CAS  CAI   111.55  3.000
 3TN  HAG   OAG  CAS   109.80  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
 3TN  CONST_01  CAZ   CAY  CAN  CAV     0.00   0.0  0
 3TN  CONST_02  CAZ   CAO  CAX  CAV     0.00   0.0  0
 3TN  CONST_05  CAO   CAX  CAV  CAN     0.00   0.0  0
 3TN  CONST_06  CAW   CAX  CAV  CAN   180.00   0.0  0
 3TN  CONST_07  CAO   CAZ  CAY  CAN     0.00   0.0  0
 3TN  CONST_08  CAX   CAV  CAN  CAY     0.00   0.0  0
 3TN  CONST_09  CAX   CAO  CAZ  CAY     0.00   0.0  0
 3TN  CONST_10  CAW   CAX  CAO  CAZ   180.00   0.0  0
 3TN  CONST_13  CAT   CAM  CAW  CAX   180.00   0.0  0
 3TN  CONST_14  CAL   CAU  CAW  CAX   180.00   0.0  0
 3TN  CONST_15  CAK   CAT  CAM  CAW     0.00   0.0  0
 3TN  CONST_16  CAK   CAL  CAU  CAW     0.00   0.0  0
 3TN  CONST_17  CAL   CAU  CAW  CAM     0.00   0.0  0
 3TN  CONST_18  CAL   CAK  CAT  CAM     0.00   0.0  0
 3TN  CONST_19  CAT   CAM  CAW  CAU     0.00   0.0  0
 3TN  CONST_20  CAT   CAK  CAL  CAU     0.00   0.0  0
 3TN  CONST_21  CAY   CAN  CAV  OAR   180.00   0.0  0
 3TN  CONST_22  CAO   CAX  CAV  OAR   180.00   0.0  0
 3TN  CONST_23  CAW   CAX  CAV  OAR     0.00   0.0  0
 3TN  CONST_24  OAH   CAU  CAW  CAX     0.00   0.0  0
 3TN  CONST_25  CAJ   CAT  CAM  CAW   180.00   0.0  0
 3TN  CONST_26  OAH   CAU  CAW  CAM   180.00   0.0  0
 3TN  CONST_27  CAK   CAL  CAU  OAH   180.00   0.0  0
 3TN  CONST_28  CAJ   CAT  CAK  CAL   180.00   0.0  0
 3TN  CONST_29  HAO   CAO  CAX  CAV   180.00   0.0  0
 3TN  CONST_30  HAN   CAN  CAY  CBA     0.00   0.0  0
 3TN  CONST_31  HAM   CAM  CAW  CAX     0.00   0.0  0
 3TN  CONST_32  HAL   CAL  CAU  CAW   180.00   0.0  0
 3TN  CONST_33  HAK   CAK  CAT  CAM   180.00   0.0  0
 3TN  CONST_34  HAG   OAG  CAS  CAI   180.00   0.0  0
 3TN  Var_01    CAP   CBA  CAY  CAN   166.02  30.0  1
 3TN  Var_02    CAQ   CBB  CAZ  CAY   -13.82  30.0  1
 3TN  Var_03    CAQ   CAP  CBA  CAY    46.09  30.0  1
 3TN  Var_04    CBB   CAQ  CAP  CBA   -63.40  30.0  1
 3TN  Var_05    CAZ   CBB  CAQ  CAP    44.26  30.0  1
 3TN  Var_06    CAN   CAV  OAR  CAA    96.26  30.0  2
 3TN  Var_07    CAI   CAJ  CAT  CAM     2.47  30.0  2
 3TN  Var_08    HAB1  CAB  CBA  CAY   -63.62  30.0  3
 3TN  Var_09    HAC1  CAC  CBA  CAY   179.34  30.0  3
 3TN  Var_10    HAD1  CAD  CBB  CAQ    62.89  30.0  3
 3TN  Var_11    HAE1  CAE  CBB  CAQ    55.32  30.0  3
 3TN  Var_12    CAS   CAI  CAJ  CAT   179.80   0.0  2
 3TN  Var_13    HAA1  CAA  OAR  CAV    61.15  30.0  3
 3TN  Var_14    OAG   CAS  CAI  CAJ  -179.31  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
 3TN  plan-1  CAX  0.020
 3TN  plan-1  CAW  0.020
 3TN  plan-1  CAM  0.020
 3TN  plan-1  CAU  0.020
 3TN  plan-1  OAH  0.020
 3TN  plan-1  CAL  0.020
 3TN  plan-1  CAK  0.020
 3TN  plan-1  CAT  0.020
 3TN  plan-1  CAJ  0.020
 3TN  plan-1  HAM  0.020
 3TN  plan-1  HAL  0.020
 3TN  plan-1  HAK  0.020
 3TN  plan-2  OAR  0.020
 3TN  plan-2  CAV  0.020
 3TN  plan-2  CAN  0.020
 3TN  plan-2  CAY  0.020
 3TN  plan-2  CBA  0.020
 3TN  plan-2  CBB  0.020
 3TN  plan-2  CAZ  0.020
 3TN  plan-2  CAO  0.020
 3TN  plan-2  CAX  0.020
 3TN  plan-2  CAW  0.020
 3TN  plan-2  HAO  0.020
 3TN  plan-2  HAN  0.020
 3TN  plan-3  CAI  0.020
 3TN  plan-3  CAS  0.020
 3TN  plan-3  OAG  0.020
 3TN  plan-3  OAF  0.020
 3TN  plan-3  HAG  0.020
 3TN  plan-4  CAT  0.020
 3TN  plan-4  CAJ  0.020
 3TN  plan-4  CAI  0.020
 3TN  plan-4  CAS  0.020
 3TN  plan-4  HAI  0.020
 3TN  plan-4  HAJ  0.020

