# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:03:16 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(\C=C\c2ccccc2)cc1Br
#
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
 LJ2  LJ2  2,6-dibromo-4-[(E)-2-phenylethenyl]phenol  ligand  27  17  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LJ2
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
 LJ2  CAK   C   CR16  0  -0.310  -0.4139  -1.4470  -0.0182
 LJ2  CAM   C   CR6   0  -0.226  -1.7748  -1.2089   0.0001
 LJ2  BRAB  BR  BR    0   0.009  -2.9737  -2.6516  -0.1181
 LJ2  CAO   C   CR6   0   0.399  -2.2913   0.0839   0.1051
 LJ2  OAA   O   OH1   0  -0.627  -3.6145   0.2366   0.1163
 LJ2  CAN   C   CR6   0  -0.146  -1.3616   1.1270   0.1933
 LJ2  BRAC  BR  BR    0   0.018  -1.9932   2.8978   0.3469
 LJ2  CAL   C   CR16  0  -0.310  -0.0001   0.8978   0.1753
 LJ2  CAQ   C   CR6   0   0.190   0.5029  -0.3986   0.0662
 LJ2  CAE   C   C1    0  -0.318   1.9297  -0.7070   0.0383
 LJ2  CAD   C   C1    0  -0.282   2.9354   0.1759   0.0391
 LJ2  CAP   C   CR6   0   0.136   4.3632  -0.1313   0.0135
 LJ2  CAI   C   CR16  0  -0.331   5.2732   0.9227  -0.0962
 LJ2  CAG   C   CR16  0  -0.275   6.6393   0.6911  -0.1303
 LJ2  CAF   C   CR16  0  -0.189   7.1265  -0.6043  -0.0512
 LJ2  CAH   C   CR16  0  -0.265   6.2343  -1.6642   0.0630
 LJ2  CAJ   C   CR16  0  -0.285   4.8712  -1.4318   0.0959
 LJ2  HAK   H   HCR6  0   0.287  -0.0525  -2.4636  -0.1034
 LJ2  HOAA  H   HOH1  0   0.477  -3.8737   1.1638   0.1855
 LJ2  HAL   H   HCR6  0   0.284   0.6738   1.7404   0.2500
 LJ2  HAE   H   H     0   0.224   2.1564  -1.7677   0.0077
 LJ2  HAD   H   H     0   0.247   2.7070   1.2373   0.0517
 LJ2  HAI   H   HCR6  0   0.257   4.9032   1.9392  -0.1588
 LJ2  HAG   H   HCR6  0   0.263   7.3237   1.5245  -0.2180
 LJ2  HAF   H   HCR6  0   0.256   8.1923  -0.7887  -0.0753
 LJ2  HAH   H   HCR6  0   0.252   6.6051  -2.6786   0.1303
 LJ2  HAJ   H   HCR6  0   0.264   4.1991  -2.2750   0.1919

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
 LJ2  CAK  CAM   aromatic  1.382  0.020  1.382
 LJ2  CAK  CAQ   aromatic  1.395  0.020  1.395
 LJ2  CAM  BRAB  single    1.880  0.020  1.880
 LJ2  CAM  CAO   aromatic  1.396  0.020  1.396
 LJ2  CAO  OAA   single    1.332  0.020  1.332
 LJ2  CAO  CAN   aromatic  1.400  0.020  1.400
 LJ2  CAN  BRAC  single    1.886  0.020  1.886
 LJ2  CAN  CAL   aromatic  1.381  0.020  1.381
 LJ2  CAL  CAQ   aromatic  1.395  0.020  1.395
 LJ2  CAQ  CAE   single    1.460  0.020  1.460
 LJ2  CAE  CAD   double    1.338  0.020  1.338
 LJ2  CAD  CAP   single    1.461  0.020  1.461
 LJ2  CAP  CAI   aromatic  1.397  0.020  1.397
 LJ2  CAP  CAJ   aromatic  1.399  0.020  1.399
 LJ2  CAI  CAG   aromatic  1.386  0.020  1.386
 LJ2  CAG  CAF   aromatic  1.386  0.020  1.386
 LJ2  CAF  CAH   aromatic  1.390  0.020  1.390
 LJ2  CAH  CAJ   aromatic  1.383  0.020  1.383
 LJ2  CAK  HAK   single    0.930  0.020  1.080
 LJ2  OAA  HOAA  single    0.850  0.020  0.980
 LJ2  CAL  HAL   single    0.930  0.020  1.080
 LJ2  CAE  HAE   single    0.930  0.020  1.080
 LJ2  CAD  HAD   single    0.930  0.020  1.080
 LJ2  CAI  HAI   single    0.930  0.020  1.080
 LJ2  CAG  HAG   single    0.930  0.020  1.080
 LJ2  CAF  HAF   single    0.930  0.020  1.080
 LJ2  CAH  HAH   single    0.930  0.020  1.080
 LJ2  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
 LJ2  HAK   CAK  CAQ   119.42  3.000
 LJ2  HAK   CAK  CAM   119.46  3.000
 LJ2  CAQ   CAK  CAM   121.12  3.000
 LJ2  CAO   CAM  BRAB  118.66  3.000
 LJ2  CAO   CAM  CAK   121.66  3.000
 LJ2  BRAB  CAM  CAK   119.68  3.000
 LJ2  CAN   CAO  OAA   125.01  3.000
 LJ2  CAN   CAO  CAM   116.68  3.000
 LJ2  OAA   CAO  CAM   118.31  3.000
 LJ2  HOAA  OAA  CAO   112.18  3.000
 LJ2  CAL   CAN  BRAC  119.14  3.000
 LJ2  CAL   CAN  CAO   122.03  3.000
 LJ2  BRAC  CAN  CAO   118.83  3.000
 LJ2  HAL   CAL  CAQ   120.32  3.000
 LJ2  HAL   CAL  CAN   118.96  3.000
 LJ2  CAQ   CAL  CAN   120.72  3.000
 LJ2  CAE   CAQ  CAL   123.38  3.000
 LJ2  CAE   CAQ  CAK   118.83  3.000
 LJ2  CAL   CAQ  CAK   117.79  3.000
 LJ2  HAE   CAE  CAD   119.21  3.000
 LJ2  HAE   CAE  CAQ   114.28  3.000
 LJ2  CAD   CAE  CAQ   126.51  3.000
 LJ2  HAD   CAD  CAP   114.29  3.000
 LJ2  HAD   CAD  CAE   119.14  3.000
 LJ2  CAP   CAD  CAE   126.56  3.000
 LJ2  CAJ   CAP  CAI   118.01  3.000
 LJ2  CAJ   CAP  CAD   123.34  3.000
 LJ2  CAI   CAP  CAD   118.65  3.000
 LJ2  HAI   CAI  CAG   119.47  3.000
 LJ2  HAI   CAI  CAP   119.34  3.000
 LJ2  CAG   CAI  CAP   121.20  3.000
 LJ2  HAG   CAG  CAF   120.14  3.000
 LJ2  HAG   CAG  CAI   119.79  3.000
 LJ2  CAF   CAG  CAI   120.08  3.000
 LJ2  HAF   CAF  CAH   120.28  3.000
 LJ2  HAF   CAF  CAG   120.28  3.000
 LJ2  CAH   CAF  CAG   119.44  3.000
 LJ2  HAH   CAH  CAJ   119.58  3.000
 LJ2  HAH   CAH  CAF   119.99  3.000
 LJ2  CAJ   CAH  CAF   120.43  3.000
 LJ2  HAJ   CAJ  CAH   118.89  3.000
 LJ2  HAJ   CAJ  CAP   120.26  3.000
 LJ2  CAH   CAJ  CAP   120.85  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
 LJ2  CONST_01  CAN   CAO  CAM  CAK     0.00   0.0  0
 LJ2  CONST_02  CAN   CAL  CAQ  CAK     0.00   0.0  0
 LJ2  CONST_03  CAL   CAQ  CAK  CAM     0.00   0.0  0
 LJ2  CONST_04  CAL   CAN  CAO  CAM     0.00   0.0  0
 LJ2  CONST_05  CAQ   CAK  CAM  CAO     0.00   0.0  0
 LJ2  CONST_06  CAQ   CAL  CAN  CAO     0.00   0.0  0
 LJ2  CONST_07  CAF   CAG  CAI  CAP     0.00   0.0  0
 LJ2  CONST_08  CAF   CAH  CAJ  CAP     0.00   0.0  0
 LJ2  CONST_09  CAH   CAJ  CAP  CAI     0.00   0.0  0
 LJ2  CONST_10  CAH   CAF  CAG  CAI     0.00   0.0  0
 LJ2  CONST_11  CAJ   CAP  CAI  CAG     0.00   0.0  0
 LJ2  CONST_12  CAJ   CAH  CAF  CAG     0.00   0.0  0
 LJ2  CONST_13  OAA   CAO  CAM  CAK   180.00   0.0  0
 LJ2  CONST_14  CAE   CAQ  CAK  CAM   180.00   0.0  0
 LJ2  CONST_15  BRAC  CAN  CAO  CAM   180.00   0.0  0
 LJ2  CONST_16  CAQ   CAK  CAM  BRAB  180.00   0.0  0
 LJ2  CONST_17  CAN   CAO  CAM  BRAB  180.00   0.0  0
 LJ2  CONST_18  CAL   CAN  CAO  OAA   180.00   0.0  0
 LJ2  CONST_19  CAE   CAQ  CAL  CAN   180.00   0.0  0
 LJ2  CONST_20  CAQ   CAL  CAN  BRAC  180.00   0.0  0
 LJ2  CONST_21  CAG   CAI  CAP  CAD   180.00   0.0  0
 LJ2  CONST_22  CAH   CAJ  CAP  CAD   180.00   0.0  0
 LJ2  CONST_23  HAL   CAL  CAQ  CAK   180.00   0.0  0
 LJ2  CONST_24  HAK   CAK  CAM  CAO   180.00   0.0  0
 LJ2  CONST_25  HAG   CAG  CAI  CAP   180.00   0.0  0
 LJ2  CONST_26  HAH   CAH  CAJ  CAP   180.00   0.0  0
 LJ2  CONST_27  HAJ   CAJ  CAP  CAI   180.00   0.0  0
 LJ2  CONST_28  HAF   CAF  CAG  CAI   180.00   0.0  0
 LJ2  CONST_29  HAI   CAI  CAG  CAF   180.00   0.0  0
 LJ2  Var_01    CAP   CAD  CAE  CAQ   179.88   0.0  2
 LJ2  Var_02    CAD   CAE  CAQ  CAK   176.29  30.0  2
 LJ2  Var_03    CAI   CAP  CAD  CAE   174.63  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
 LJ2  plan-1  CAK   0.020
 LJ2  plan-1  CAM   0.020
 LJ2  plan-1  BRAB  0.020
 LJ2  plan-1  CAO   0.020
 LJ2  plan-1  OAA   0.020
 LJ2  plan-1  CAN   0.020
 LJ2  plan-1  BRAC  0.020
 LJ2  plan-1  CAL   0.020
 LJ2  plan-1  CAQ   0.020
 LJ2  plan-1  CAE   0.020
 LJ2  plan-1  HAK   0.020
 LJ2  plan-1  HAL   0.020
 LJ2  plan-2  CAD   0.020
 LJ2  plan-2  CAP   0.020
 LJ2  plan-2  CAI   0.020
 LJ2  plan-2  CAG   0.020
 LJ2  plan-2  CAF   0.020
 LJ2  plan-2  CAH   0.020
 LJ2  plan-2  CAJ   0.020
 LJ2  plan-2  HAI   0.020
 LJ2  plan-2  HAG   0.020
 LJ2  plan-2  HAF   0.020
 LJ2  plan-2  HAH   0.020
 LJ2  plan-2  HAJ   0.020
 LJ2  plan-3  CAQ   0.020
 LJ2  plan-3  CAE   0.020
 LJ2  plan-3  CAD   0.020
 LJ2  plan-3  CAP   0.020
 LJ2  plan-3  HAE   0.020
 LJ2  plan-3  HAD   0.020

