# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:39:50 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(\C=C\c2ccccc2)cc(C)c1O
#
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
 LJ1  LJ1  2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol  ligand  33  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LJ1
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
 LJ1  CAA   C  CH3   0  -0.774  -4.0968   2.2750   0.0418
 LJ1  CAM   C  CR6   0   0.016  -3.1627   1.0989  -0.0024
 LJ1  CAK   C  CR16  0  -0.385  -1.7850   1.2761   0.0095
 LJ1  CAQ   C  CR6   0   0.263  -3.6600  -0.2050  -0.0580
 LJ1  OAC   O  OH1   0  -0.616  -4.9822  -0.4736  -0.0756
 LJ1  CAN   C  CR6   0   0.044  -2.7988  -1.3102  -0.1013
 LJ1  CAB   C  CH3   0  -0.710  -3.3590  -2.7002  -0.1697
 LJ1  CAL   C  CR16  0  -0.400  -1.4335  -1.0851  -0.0851
 LJ1  CAP   C  CR6   0   0.183  -0.8939   0.2040  -0.0277
 LJ1  CAE   C  C1    0  -0.303   0.5397   0.4766  -0.0100
 LJ1  CAD   C  C1    0  -0.323   1.5261  -0.4298   0.0417
 LJ1  CAO   C  CR6   0   0.171   2.9606  -0.1477   0.0497
 LJ1  CAI   C  CR16  0  -0.318   3.8534  -1.2109   0.2188
 LJ1  CAG   C  CR16  0  -0.241   5.2249  -1.0030   0.2372
 LJ1  CAF   C  CR16  0  -0.274   5.7378   0.2772   0.0829
 LJ1  CAH   C  CR16  0  -0.232   4.8632   1.3454  -0.0902
 LJ1  CAJ   C  CR16  0  -0.339   3.4945   1.1374  -0.1081
 LJ1  HAA   H  HCH3  0   0.253  -4.7372   2.3274  -0.8423
 LJ1  HAAA  H  HCH3  0   0.253  -4.7480   2.2525   0.9193
 LJ1  HAAB  H  HCH3  0   0.267  -3.5391   3.2088   0.0844
 LJ1  HAK   H  HCR6  0   0.246  -1.3942   2.2870   0.0523
 LJ1  HOAC  H  HOH1  0   0.481  -5.5057   0.3343  -0.0422
 LJ1  HAB   H  HCH3  0   0.243  -3.9798  -2.8420  -1.0560
 LJ1  HABA  H  HCH3  0   0.243  -2.5584  -3.4372  -0.2032
 LJ1  HABB  H  HCH3  0   0.243  -3.9846  -2.9280   0.6951
 LJ1  HAL   H  HCR6  0   0.246  -0.7759  -1.9460  -0.1224
 LJ1  HAE   H  H     0   0.247   0.7954   1.5319  -0.0376
 LJ1  HAD   H  H     0   0.246   1.2741  -1.4849   0.0910
 LJ1  HAI   H  HCR6  0   0.251   3.4646  -2.2153   0.3413
 LJ1  HAG   H  HCR6  0   0.256   5.8935  -1.8436   0.3717
 LJ1  HAF   H  HCR6  0   0.256   6.8071   0.4429   0.0943
 LJ1  HAH   H  HCR6  0   0.257   5.2519   2.3479  -0.2167
 LJ1  HAJ   H  HCR6  0   0.252   2.8386   1.9871  -0.2515

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
 LJ1  CAA  CAM   single    1.503  0.020  1.503
 LJ1  CAA  HAA   single    0.970  0.020  1.090
 LJ1  CAA  HAAA  single    0.970  0.020  1.090
 LJ1  CAA  HAAB  single    0.970  0.020  1.090
 LJ1  CAM  CAK   aromatic  1.389  0.020  1.389
 LJ1  CAM  CAQ   aromatic  1.397  0.020  1.397
 LJ1  CAK  CAP   aromatic  1.395  0.020  1.395
 LJ1  CAK  HAK   single    0.930  0.020  1.080
 LJ1  CAQ  OAC   single    1.349  0.020  1.349
 LJ1  CAQ  CAN   aromatic  1.402  0.020  1.402
 LJ1  OAC  HOAC  single    0.850  0.020  0.980
 LJ1  CAN  CAB   single    1.500  0.020  1.500
 LJ1  CAN  CAL   aromatic  1.384  0.020  1.384
 LJ1  CAB  HAB   single    0.970  0.020  1.090
 LJ1  CAB  HABA  single    0.970  0.020  1.090
 LJ1  CAB  HABB  single    0.970  0.020  1.090
 LJ1  CAL  CAP   aromatic  1.399  0.020  1.399
 LJ1  CAL  HAL   single    0.930  0.020  1.080
 LJ1  CAP  CAE   single    1.459  0.020  1.459
 LJ1  CAE  CAD   double    1.341  0.020  1.341
 LJ1  CAE  HAE   single    0.930  0.020  1.080
 LJ1  CAD  CAO   single    1.462  0.020  1.462
 LJ1  CAD  HAD   single    0.930  0.020  1.080
 LJ1  CAO  CAI   aromatic  1.399  0.020  1.399
 LJ1  CAO  CAJ   aromatic  1.400  0.020  1.400
 LJ1  CAI  CAG   aromatic  1.387  0.020  1.387
 LJ1  CAI  HAI   single    0.930  0.020  1.080
 LJ1  CAG  CAF   aromatic  1.388  0.020  1.388
 LJ1  CAG  HAG   single    0.930  0.020  1.080
 LJ1  CAF  CAH   aromatic  1.391  0.020  1.391
 LJ1  CAF  HAF   single    0.930  0.020  1.080
 LJ1  CAH  CAJ   aromatic  1.385  0.020  1.385
 LJ1  CAH  HAH   single    0.930  0.020  1.080
 LJ1  CAJ  HAJ   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
 LJ1  HAAB  CAA  HAAA  106.95  3.000
 LJ1  HAAB  CAA  HAA   106.90  3.000
 LJ1  HAAA  CAA  HAA   107.54  3.000
 LJ1  HAAB  CAA  CAM   110.74  3.000
 LJ1  HAAA  CAA  CAM   112.20  3.000
 LJ1  HAA   CAA  CAM   112.21  3.000
 LJ1  CAQ   CAM  CAK   118.20  3.000
 LJ1  CAQ   CAM  CAA   120.70  3.000
 LJ1  CAK   CAM  CAA   121.10  3.000
 LJ1  HAK   CAK  CAP   119.17  3.000
 LJ1  HAK   CAK  CAM   118.46  3.000
 LJ1  CAP   CAK  CAM   122.37  3.000
 LJ1  CAN   CAQ  OAC   116.40  3.000
 LJ1  CAN   CAQ  CAM   121.23  3.000
 LJ1  OAC   CAQ  CAM   122.36  3.000
 LJ1  HOAC  OAC  CAQ   111.42  3.000
 LJ1  CAL   CAN  CAB   121.31  3.000
 LJ1  CAL   CAN  CAQ   118.52  3.000
 LJ1  CAB   CAN  CAQ   120.17  3.000
 LJ1  HABB  CAB  HABA  107.74  3.000
 LJ1  HABB  CAB  HAB   106.88  3.000
 LJ1  HABA  CAB  HAB   107.77  3.000
 LJ1  HABB  CAB  CAN   111.80  3.000
 LJ1  HABA  CAB  CAN   110.74  3.000
 LJ1  HAB   CAB  CAN   111.71  3.000
 LJ1  HAL   CAL  CAP   119.96  3.000
 LJ1  HAL   CAL  CAN   117.97  3.000
 LJ1  CAP   CAL  CAN   122.08  3.000
 LJ1  CAE   CAP  CAL   123.48  3.000
 LJ1  CAE   CAP  CAK   118.93  3.000
 LJ1  CAL   CAP  CAK   117.59  3.000
 LJ1  HAE   CAE  CAD   118.99  3.000
 LJ1  HAE   CAE  CAP   114.36  3.000
 LJ1  CAD   CAE  CAP   126.65  3.000
 LJ1  HAD   CAD  CAO   114.52  3.000
 LJ1  HAD   CAD  CAE   119.20  3.000
 LJ1  CAO   CAD  CAE   126.28  3.000
 LJ1  CAJ   CAO  CAI   117.89  3.000
 LJ1  CAJ   CAO  CAD   123.40  3.000
 LJ1  CAI   CAO  CAD   118.70  3.000
 LJ1  HAI   CAI  CAG   119.47  3.000
 LJ1  HAI   CAI  CAO   119.28  3.000
 LJ1  CAG   CAI  CAO   121.25  3.000
 LJ1  HAG   CAG  CAF   120.13  3.000
 LJ1  HAG   CAG  CAI   119.73  3.000
 LJ1  CAF   CAG  CAI   120.14  3.000
 LJ1  HAF   CAF  CAH   120.33  3.000
 LJ1  HAF   CAF  CAG   120.34  3.000
 LJ1  CAH   CAF  CAG   119.33  3.000
 LJ1  HAH   CAH  CAJ   119.51  3.000
 LJ1  HAH   CAH  CAF   119.98  3.000
 LJ1  CAJ   CAH  CAF   120.50  3.000
 LJ1  HAJ   CAJ  CAH   118.85  3.000
 LJ1  HAJ   CAJ  CAO   120.26  3.000
 LJ1  CAH   CAJ  CAO   120.89  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
 LJ1  CONST_01  CAL  CAP  CAK  CAM    0.00   0.0  0
 LJ1  CONST_02  CAL  CAN  CAQ  CAM    0.00   0.0  0
 LJ1  CONST_03  CAN  CAQ  CAM  CAK    0.00   0.0  0
 LJ1  CONST_04  CAN  CAL  CAP  CAK    0.00   0.0  0
 LJ1  CONST_05  CAP  CAK  CAM  CAQ    0.00   0.0  0
 LJ1  CONST_06  CAP  CAL  CAN  CAQ    0.00   0.0  0
 LJ1  CONST_07  CAF  CAG  CAI  CAO    0.00   0.0  0
 LJ1  CONST_08  CAF  CAH  CAJ  CAO    0.00   0.0  0
 LJ1  CONST_09  CAH  CAJ  CAO  CAI    0.00   0.0  0
 LJ1  CONST_10  CAH  CAF  CAG  CAI    0.00   0.0  0
 LJ1  CONST_11  CAJ  CAO  CAI  CAG    0.00   0.0  0
 LJ1  CONST_12  CAJ  CAH  CAF  CAG    0.00   0.0  0
 LJ1  CONST_13  CAP  CAK  CAM  CAA  180.00   0.0  0
 LJ1  CONST_14  CAN  CAQ  CAM  CAA  180.00   0.0  0
 LJ1  CONST_15  CAE  CAP  CAK  CAM  180.00   0.0  0
 LJ1  CONST_16  CAB  CAN  CAQ  CAM  180.00   0.0  0
 LJ1  CONST_17  OAC  CAQ  CAM  CAK  180.00   0.0  0
 LJ1  CONST_18  CAL  CAN  CAQ  OAC  180.00   0.0  0
 LJ1  CONST_19  CAE  CAP  CAL  CAN  180.00   0.0  0
 LJ1  CONST_20  CAP  CAL  CAN  CAB  180.00   0.0  0
 LJ1  CONST_21  CAG  CAI  CAO  CAD  180.00   0.0  0
 LJ1  CONST_22  CAH  CAJ  CAO  CAD  180.00   0.0  0
 LJ1  CONST_23  HAL  CAL  CAP  CAK  180.00   0.0  0
 LJ1  CONST_24  HAK  CAK  CAM  CAQ  180.00   0.0  0
 LJ1  CONST_25  HAG  CAG  CAI  CAO  180.00   0.0  0
 LJ1  CONST_26  HAH  CAH  CAJ  CAO  180.00   0.0  0
 LJ1  CONST_27  HAJ  CAJ  CAO  CAI  180.00   0.0  0
 LJ1  CONST_28  HAF  CAF  CAG  CAI  180.00   0.0  0
 LJ1  CONST_29  HAI  CAI  CAG  CAF  180.00   0.0  0
 LJ1  Var_01    CAO  CAD  CAE  CAP  179.55   0.0  2
 LJ1  Var_02    CAD  CAE  CAP  CAK  175.63  30.0  2
 LJ1  Var_03    CAI  CAO  CAD  CAE  174.76  30.0  2
 LJ1  Var_04    HAA  CAA  CAM  CAK  119.19  30.0  2
 LJ1  Var_05    HAB  CAB  CAN  CAQ   59.49  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
 LJ1  plan-1  CAA  0.020
 LJ1  plan-1  CAM  0.020
 LJ1  plan-1  CAK  0.020
 LJ1  plan-1  CAQ  0.020
 LJ1  plan-1  OAC  0.020
 LJ1  plan-1  CAN  0.020
 LJ1  plan-1  CAB  0.020
 LJ1  plan-1  CAL  0.020
 LJ1  plan-1  CAP  0.020
 LJ1  plan-1  CAE  0.020
 LJ1  plan-1  HAK  0.020
 LJ1  plan-1  HAL  0.020
 LJ1  plan-2  CAD  0.020
 LJ1  plan-2  CAO  0.020
 LJ1  plan-2  CAI  0.020
 LJ1  plan-2  CAG  0.020
 LJ1  plan-2  CAF  0.020
 LJ1  plan-2  CAH  0.020
 LJ1  plan-2  CAJ  0.020
 LJ1  plan-2  HAI  0.020
 LJ1  plan-2  HAG  0.020
 LJ1  plan-2  HAF  0.020
 LJ1  plan-2  HAH  0.020
 LJ1  plan-2  HAJ  0.020
 LJ1  plan-3  CAP  0.020
 LJ1  plan-3  CAE  0.020
 LJ1  plan-3  CAD  0.020
 LJ1  plan-3  CAO  0.020
 LJ1  plan-3  HAE  0.020
 LJ1  plan-3  HAD  0.020

