# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:17:46 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)c(\C=C/C(O)=O)cc1[C@@H](O)CC(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
 TE1  TE1  '(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid'  ligand  39  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TE1
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
 TE1  CAA   C  CH3    0  -0.651   4.2334  -1.9391  -1.3985
 TE1  OAB   O  OH1    0  -0.664   1.4470  -1.1276   1.8819
 TE1  OAC   O  O2     0  -0.469   1.5224   2.4143  -0.1702
 TE1  CAD   C  CH3    0  -0.436   1.5850   3.7446  -0.6399
 TE1  CAE   C  CH3    0  -0.663   4.6948  -0.3098   0.4478
 TE1  CAF   C  CH1    0  -0.229   3.7041  -1.3313  -0.1031
 TE1  CAG   C  CH2    0  -0.453   2.3226  -0.7198  -0.3504
 TE1  CAH   C  CH1    0  -0.013   1.6265  -0.1441   0.8842
 TE1  CAI   C  CR6    0   0.009   0.3218   0.5234   0.4930
 TE1  CAJ   C  CR6    0   0.360   0.3197   1.8194  -0.0485
 TE1  CAK   C  CR16   0  -0.471  -0.8708   2.4261  -0.4254
 TE1  OAL   O  OC    -1  -0.616  -2.4805  -3.5542   0.4654
 TE1  OAM   O  O      0  -0.591  -2.1667  -2.3425  -1.3842
 TE1  CAN   C  C      0   0.361  -2.6616  -2.5584  -0.2656
 TE1  CAO   C  CR16   0  -0.356  -0.8955  -0.1116   0.6411
 TE1  CAP   C  CR6    0  -0.012  -2.1139   0.4623   0.2690
 TE1  CAQ   C  CR6    0   0.302  -2.0782   1.7489  -0.2697
 TE1  OAR   O  OH1    0  -0.626  -3.1909   2.4009  -0.6724
 TE1  CAS   C  C1     0  -0.345  -3.6247  -1.5321   0.2912
 TE1  CAT   C  C1     0  -0.312  -3.3907  -0.2321   0.4879
 TE1  HAA   H  HCH3   0   0.225   5.2067  -2.4091  -1.2473
 TE1  HAAA  H  HCH3   0   0.224   3.5552  -2.6990  -1.7912
 TE1  HAAB  H  HCH3   0   0.212   4.3531  -1.1731  -2.1691
 TE1  HOAB  H  HOH1   0   0.446   1.1646  -1.9483   1.4647
 TE1  HAD   H  HCH3   0   0.260   2.6345   4.0282  -0.6245
 TE1  HADA  H  HCH3   0   0.228   1.2126   3.8366  -1.6634
 TE1  HADB  H  HCH3   0   0.227   1.0253   4.4311   0.0009
 TE1  HAE   H  HCH3   0   0.228   4.4008   0.0690   1.4276
 TE1  HAEA  H  HCH3   0   0.227   5.6868  -0.7514   0.5576
 TE1  HAEB  H  HCH3   0   0.213   4.7854   0.5466  -0.2252
 TE1  HAF   H  HCH1   0   0.215   3.6024  -2.1383   0.6299
 TE1  HAG   H  HCH2   0   0.234   2.4172   0.0706  -1.1009
 TE1  HAGA  H  HCH2   0   0.226   1.6635  -1.4784  -0.7931
 TE1  HAH   H  HCH1   0   0.237   2.2749   0.6103   1.3377
 TE1  HAK   H  HCR6   0   0.278  -0.8899   3.4200  -0.8536
 TE1  HAO   H  HCR6   0   0.229  -0.9264  -1.0906   1.1018
 TE1  HOAR  H  HOH1   0   0.475  -3.9523   1.8102  -0.6627
 TE1  HAS   H  H      0   0.244  -4.5987  -1.9111   0.5896
 TE1  HAT   H  H      0   0.249  -4.2027   0.3624   0.9039

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
 TE1  CAA  CAF   single    1.526  0.020  1.526
 TE1  OAB  CAH   single    1.412  0.020  1.412
 TE1  OAC  CAD   single    1.412  0.020  1.412
 TE1  OAC  CAJ   single    1.347  0.020  1.347
 TE1  CAE  CAF   single    1.526  0.020  1.526
 TE1  CAF  CAG   single    1.531  0.020  1.531
 TE1  CAG  CAH   single    1.530  0.020  1.530
 TE1  CAH  CAI   single    1.517  0.020  1.517
 TE1  CAI  CAJ   aromatic  1.405  0.020  1.405
 TE1  CAI  CAO   aromatic  1.381  0.020  1.381
 TE1  CAJ  CAK   aromatic  1.388  0.020  1.388
 TE1  CAK  CAQ   aromatic  1.393  0.020  1.393
 TE1  OAL  CAN   deloc     1.248  0.020  1.248
 TE1  OAM  CAN   deloc     1.242  0.020  1.242
 TE1  CAN  CAS   single    1.514  0.020  1.514
 TE1  CAO  CAP   aromatic  1.397  0.020  1.397
 TE1  CAP  CAQ   aromatic  1.395  0.020  1.395
 TE1  CAP  CAT   single    1.470  0.020  1.470
 TE1  CAQ  OAR   single    1.351  0.020  1.351
 TE1  CAS  CAT   double    1.335  0.020  1.335
 TE1  CAA  HAA   single    0.970  0.020  1.090
 TE1  CAA  HAAA  single    0.970  0.020  1.090
 TE1  CAA  HAAB  single    0.970  0.020  1.090
 TE1  OAB  HOAB  single    0.850  0.020  0.980
 TE1  CAD  HAD   single    0.970  0.020  1.090
 TE1  CAD  HADA  single    0.970  0.020  1.090
 TE1  CAD  HADB  single    0.970  0.020  1.090
 TE1  CAE  HAE   single    0.970  0.020  1.090
 TE1  CAE  HAEA  single    0.970  0.020  1.090
 TE1  CAE  HAEB  single    0.970  0.020  1.090
 TE1  CAF  HAF   single    0.970  0.020  1.090
 TE1  CAG  HAG   single    0.970  0.020  1.090
 TE1  CAG  HAGA  single    0.970  0.020  1.090
 TE1  CAH  HAH   single    0.970  0.020  1.090
 TE1  CAK  HAK   single    0.930  0.020  1.080
 TE1  CAO  HAO   single    0.930  0.020  1.080
 TE1  OAR  HOAR  single    0.850  0.020  0.980
 TE1  CAS  HAS   single    0.930  0.020  1.080
 TE1  CAT  HAT   single    0.930  0.020  1.080

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
 TE1  HAAB  CAA  HAAA  107.59  3.000
 TE1  HAAB  CAA  HAA   107.56  3.000
 TE1  HAAA  CAA  HAA   107.71  3.000
 TE1  HAAB  CAA  CAF   110.94  3.000
 TE1  HAAA  CAA  CAF   111.55  3.000
 TE1  HAA   CAA  CAF   111.30  3.000
 TE1  HOAB  OAB  CAH   108.95  3.000
 TE1  CAJ   OAC  CAD   119.05  3.000
 TE1  HADB  CAD  HADA  108.76  3.000
 TE1  HADB  CAD  HAD   108.79  3.000
 TE1  HADA  CAD  HAD   108.67  3.000
 TE1  HADB  CAD  OAC   111.96  3.000
 TE1  HADA  CAD  OAC   112.06  3.000
 TE1  HAD   CAD  OAC   106.48  3.000
 TE1  HAEB  CAE  HAEA  107.67  3.000
 TE1  HAEB  CAE  HAE   107.65  3.000
 TE1  HAEA  CAE  HAE   107.17  3.000
 TE1  HAEB  CAE  CAF   110.86  3.000
 TE1  HAEA  CAE  CAF   110.83  3.000
 TE1  HAE   CAE  CAF   112.44  3.000
 TE1  HAF   CAF  CAG   108.59  3.000
 TE1  HAF   CAF  CAE   108.18  3.000
 TE1  CAG   CAF  CAE   112.14  3.000
 TE1  HAF   CAF  CAA   107.88  3.000
 TE1  CAG   CAF  CAA   109.58  3.000
 TE1  CAE   CAF  CAA   110.36  3.000
 TE1  HAGA  CAG  HAG   105.92  3.000
 TE1  HAGA  CAG  CAH   108.19  3.000
 TE1  HAG   CAG  CAH   108.73  3.000
 TE1  HAGA  CAG  CAF   109.32  3.000
 TE1  HAG   CAG  CAF   108.74  3.000
 TE1  CAH   CAG  CAF   115.51  3.000
 TE1  HAH   CAH  CAI   108.27  3.000
 TE1  HAH   CAH  CAG   108.94  3.000
 TE1  CAI   CAH  CAG   110.41  3.000
 TE1  HAH   CAH  OAB   105.24  3.000
 TE1  CAI   CAH  OAB   112.29  3.000
 TE1  CAG   CAH  OAB   111.46  3.000
 TE1  CAO   CAI  CAJ   117.67  3.000
 TE1  CAO   CAI  CAH   121.88  3.000
 TE1  CAJ   CAI  CAH   120.45  3.000
 TE1  CAK   CAJ  CAI   120.60  3.000
 TE1  CAK   CAJ  OAC   123.23  3.000
 TE1  CAI   CAJ  OAC   116.16  3.000
 TE1  HAK   CAK  CAQ   118.38  3.000
 TE1  HAK   CAK  CAJ   121.58  3.000
 TE1  CAQ   CAK  CAJ   120.03  3.000
 TE1  CAS   CAN  OAM   117.84  3.000
 TE1  CAS   CAN  OAL   114.69  3.000
 TE1  OAM   CAN  OAL   127.46  3.000
 TE1  HAO   CAO  CAP   117.38  3.000
 TE1  HAO   CAO  CAI   119.13  3.000
 TE1  CAP   CAO  CAI   123.45  3.000
 TE1  CAT   CAP  CAQ   121.02  3.000
 TE1  CAT   CAP  CAO   121.58  3.000
 TE1  CAQ   CAP  CAO   117.34  3.000
 TE1  OAR   CAQ  CAP   122.62  3.000
 TE1  OAR   CAQ  CAK   116.48  3.000
 TE1  CAP   CAQ  CAK   120.90  3.000
 TE1  HOAR  OAR  CAQ   110.61  3.000
 TE1  HAS   CAS  CAT   117.13  3.000
 TE1  HAS   CAS  CAN   115.77  3.000
 TE1  CAT   CAS  CAN   127.06  3.000
 TE1  HAT   CAT  CAS   117.19  3.000
 TE1  HAT   CAT  CAP   116.53  3.000
 TE1  CAS   CAT  CAP   126.17  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
 TE1  CONST_01  CAQ  CAK  CAJ  CAI     0.00   0.0  0
 TE1  CONST_02  CAQ  CAP  CAO  CAI     0.00   0.0  0
 TE1  CONST_03  CAP  CAO  CAI  CAJ     0.00   0.0  0
 TE1  CONST_04  CAP  CAQ  CAK  CAJ     0.00   0.0  0
 TE1  CONST_05  CAO  CAI  CAJ  CAK     0.00   0.0  0
 TE1  CONST_06  CAO  CAP  CAQ  CAK     0.00   0.0  0
 TE1  CONST_07  CAO  CAI  CAJ  OAC   180.00   0.0  0
 TE1  CONST_08  CAQ  CAK  CAJ  OAC   180.00   0.0  0
 TE1  CONST_09  CAK  CAJ  CAI  CAH   180.00   0.0  0
 TE1  CONST_10  CAP  CAO  CAI  CAH   180.00   0.0  0
 TE1  CONST_11  CAT  CAP  CAO  CAI   180.00   0.0  0
 TE1  CONST_12  OAR  CAQ  CAK  CAJ   180.00   0.0  0
 TE1  CONST_13  CAT  CAP  CAQ  CAK   180.00   0.0  0
 TE1  CONST_14  OAR  CAQ  CAP  CAO   180.00   0.0  0
 TE1  CONST_15  HAK  CAK  CAJ  CAI   180.00   0.0  0
 TE1  CONST_16  HAO  CAO  CAI  CAJ   180.00   0.0  0
 TE1  Var_01    CAI  CAJ  OAC  CAD  -176.62  30.0  2
 TE1  Var_02    CAS  CAT  CAP  CAO   -41.26  30.0  2
 TE1  Var_03    CAP  CAT  CAS  CAN    -3.52   0.0  2
 TE1  Var_04    HAD  CAD  OAC  CAJ   178.06  30.0  3
 TE1  Var_05    CAH  CAG  CAF  CAA   176.46  30.0  3
 TE1  Var_06    CAT  CAS  CAN  OAL   124.72  30.0  2
 TE1  Var_07    HAE  CAE  CAF  CAA  -173.94  30.0  3
 TE1  Var_08    HAA  CAA  CAF  CAE    57.66  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TE1  chir_01  CAH  OAB  CAG  CAI  negativ

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
 TE1  plan-1  OAC  0.020
 TE1  plan-1  CAH  0.020
 TE1  plan-1  CAI  0.020
 TE1  plan-1  CAJ  0.020
 TE1  plan-1  CAK  0.020
 TE1  plan-1  CAO  0.020
 TE1  plan-1  CAP  0.020
 TE1  plan-1  CAQ  0.020
 TE1  plan-1  OAR  0.020
 TE1  plan-1  CAT  0.020
 TE1  plan-1  HAK  0.020
 TE1  plan-1  HAO  0.020
 TE1  plan-2  OAL  0.020
 TE1  plan-2  OAM  0.020
 TE1  plan-2  CAN  0.020
 TE1  plan-2  CAS  0.020
 TE1  plan-3  CAN  0.020
 TE1  plan-3  CAP  0.020
 TE1  plan-3  CAS  0.020
 TE1  plan-3  CAT  0.020
 TE1  plan-3  HAS  0.020
 TE1  plan-3  HAT  0.020

