# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 15:27:07 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1
#
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
 BVB  BVB  5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol  ligand  28  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BVB
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
 BVB  OAA   O   OH1   0  -0.631   6.2497   2.1568   0.0993
 BVB  OAB   O   OH1   0  -0.634   5.6074  -2.5261  -0.0454
 BVB  CAD   C   C1    0  -0.304   0.7857  -0.5440   0.0305
 BVB  CAE   C   C1    0  -0.309   1.7388   0.3936  -0.0450
 BVB  CAF   C   CR16  0  -0.214  -2.8936  -1.2490   0.1482
 BVB  CAG   C   CR16  0  -0.200  -2.6027   1.1238  -0.1817
 BVB  CAH   C   CR16  0  -0.309  -1.5157  -1.4009   0.1600
 BVB  CAI   C   CR16  0  -0.331  -1.2302   0.9536  -0.1671
 BVB  CAJ   C   CR16  0  -0.485   5.9583  -0.1604   0.0324
 BVB  CAK   C   CR16  0  -0.486   4.0196   1.2769   0.0235
 BVB  CAL   C   CR16  0  -0.464   3.7388  -1.1193  -0.0454
 BVB  CAM   C   CR6   0   0.393   5.4004   1.1131   0.0528
 BVB  CAN   C   CR6   0   0.409   5.1203  -1.2707  -0.0181
 BVB  CAO   C   CR6   0  -0.132  -3.4289   0.0177  -0.0232
 BVB  CAP   C   CR6   0   0.178  -0.6560  -0.3107   0.0057
 BVB  CAQ   C   CR6   0   0.203   3.1828   0.1596  -0.0214
 BVB  HOAA  H   HOH1  0   0.476   5.7603   2.9869   0.1084
 BVB  HOAB  H   HOH1  0   0.476   6.5710  -2.5167  -0.0280
 BVB  HAD   H   H     0   0.256   1.0723  -1.5861   0.1287
 BVB  HAE   H   H     0   0.255   1.4520   1.4373  -0.1237
 BVB  HAF   H   HCR6  0   0.281  -3.5304  -2.1145   0.2726
 BVB  HAG   H   HCR6  0   0.282  -3.0169   2.1138  -0.3186
 BVB  HAH   H   HCR6  0   0.266  -1.1026  -2.3930   0.2959
 BVB  HAI   H   HCR6  0   0.266  -0.6064   1.8288  -0.2963
 BVB  HAJ   H   HCR6  0   0.277   7.0361  -0.2765   0.0514
 BVB  HAK   H   HCR6  0   0.266   3.5894   2.2726   0.0398
 BVB  HAL   H   HCR6  0   0.257   3.1144  -2.0023  -0.0924
 BVB  BR    BR  BR    0  -0.043  -5.3019   0.2458  -0.0420

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
 BVB  OAA  CAM   single    1.346  0.020  1.346
 BVB  OAB  CAN   single    1.347  0.020  1.347
 BVB  BR   CAO   single    1.887  0.020  1.887
 BVB  CAD  CAE   double    1.339  0.020  1.339
 BVB  CAD  CAP   single    1.461  0.020  1.461
 BVB  CAE  CAQ   single    1.463  0.020  1.463
 BVB  CAF  CAH   aromatic  1.386  0.020  1.386
 BVB  CAF  CAO   aromatic  1.386  0.020  1.386
 BVB  CAG  CAI   aromatic  1.383  0.020  1.383
 BVB  CAG  CAO   aromatic  1.390  0.020  1.390
 BVB  CAH  CAP   aromatic  1.397  0.020  1.397
 BVB  CAI  CAP   aromatic  1.399  0.020  1.399
 BVB  CAJ  CAM   aromatic  1.390  0.020  1.390
 BVB  CAJ  CAN   aromatic  1.392  0.020  1.392
 BVB  CAK  CAM   aromatic  1.391  0.020  1.391
 BVB  CAK  CAQ   aromatic  1.397  0.020  1.397
 BVB  CAL  CAN   aromatic  1.390  0.020  1.390
 BVB  CAL  CAQ   aromatic  1.395  0.020  1.395
 BVB  OAA  HOAA  single    0.850  0.020  0.980
 BVB  OAB  HOAB  single    0.850  0.020  0.980
 BVB  CAD  HAD   single    0.930  0.020  1.080
 BVB  CAE  HAE   single    0.930  0.020  1.080
 BVB  CAF  HAF   single    0.930  0.020  1.080
 BVB  CAG  HAG   single    0.930  0.020  1.080
 BVB  CAH  HAH   single    0.930  0.020  1.080
 BVB  CAI  HAI   single    0.930  0.020  1.080
 BVB  CAJ  HAJ   single    0.930  0.020  1.080
 BVB  CAK  HAK   single    0.930  0.020  1.080
 BVB  CAL  HAL   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
 BVB  HOAA  OAA  CAM  110.34  3.000
 BVB  HOAB  OAB  CAN  110.62  3.000
 BVB  HAD   CAD  CAP  114.56  3.000
 BVB  HAD   CAD  CAE  119.30  3.000
 BVB  CAP   CAD  CAE  126.13  3.000
 BVB  HAE   CAE  CAQ  114.57  3.000
 BVB  HAE   CAE  CAD  119.30  3.000
 BVB  CAQ   CAE  CAD  126.13  3.000
 BVB  HAF   CAF  CAO  121.21  3.000
 BVB  HAF   CAF  CAH  119.77  3.000
 BVB  CAO   CAF  CAH  119.02  3.000
 BVB  HAG   CAG  CAO  121.01  3.000
 BVB  HAG   CAG  CAI  119.60  3.000
 BVB  CAO   CAG  CAI  119.39  3.000
 BVB  HAH   CAH  CAP  119.60  3.000
 BVB  HAH   CAH  CAF  118.71  3.000
 BVB  CAP   CAH  CAF  121.69  3.000
 BVB  HAI   CAI  CAP  120.59  3.000
 BVB  HAI   CAI  CAG  118.10  3.000
 BVB  CAP   CAI  CAG  121.31  3.000
 BVB  HAJ   CAJ  CAN  120.91  3.000
 BVB  HAJ   CAJ  CAM  119.78  3.000
 BVB  CAN   CAJ  CAM  119.31  3.000
 BVB  HAK   CAK  CAQ  119.81  3.000
 BVB  HAK   CAK  CAM  120.11  3.000
 BVB  CAQ   CAK  CAM  120.09  3.000
 BVB  HAL   CAL  CAQ  121.25  3.000
 BVB  HAL   CAL  CAN  119.03  3.000
 BVB  CAQ   CAL  CAN  119.72  3.000
 BVB  CAK   CAM  CAJ  120.39  3.000
 BVB  CAK   CAM  OAA  122.39  3.000
 BVB  CAJ   CAM  OAA  117.22  3.000
 BVB  CAL   CAN  CAJ  120.81  3.000
 BVB  CAL   CAN  OAB  117.43  3.000
 BVB  CAJ   CAN  OAB  121.77  3.000
 BVB  CAG   CAO  CAF  120.80  3.000
 BVB  CAG   CAO  BR   119.52  3.000
 BVB  CAF   CAO  BR   119.68  3.000
 BVB  CAI   CAP  CAH  117.79  3.000
 BVB  CAI   CAP  CAD  123.47  3.000
 BVB  CAH   CAP  CAD  118.74  3.000
 BVB  CAL   CAQ  CAK  119.68  3.000
 BVB  CAL   CAQ  CAE  122.67  3.000
 BVB  CAK   CAQ  CAE  117.64  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
 BVB  CONST_01  CAI  CAP  CAH  CAF     0.00   0.0  0
 BVB  CONST_02  CAI  CAG  CAO  CAF     0.00   0.0  0
 BVB  CONST_03  CAH  CAP  CAI  CAG     0.00   0.0  0
 BVB  CONST_04  CAH  CAF  CAO  CAG     0.00   0.0  0
 BVB  CONST_05  CAQ  CAK  CAM  CAJ     0.00   0.0  0
 BVB  CONST_06  CAQ  CAL  CAN  CAJ     0.00   0.0  0
 BVB  CONST_07  CAN  CAJ  CAM  CAK     0.00   0.0  0
 BVB  CONST_08  CAN  CAL  CAQ  CAK     0.00   0.0  0
 BVB  CONST_09  CAM  CAJ  CAN  CAL     0.00   0.0  0
 BVB  CONST_10  CAM  CAK  CAQ  CAL     0.00   0.0  0
 BVB  CONST_11  CAP  CAH  CAF  CAO     0.00   0.0  0
 BVB  CONST_12  CAP  CAI  CAG  CAO     0.00   0.0  0
 BVB  CONST_13  CAN  CAJ  CAM  OAA   180.00   0.0  0
 BVB  CONST_14  CAQ  CAK  CAM  OAA   180.00   0.0  0
 BVB  CONST_15  CAM  CAJ  CAN  OAB   180.00   0.0  0
 BVB  CONST_16  CAQ  CAL  CAN  OAB   180.00   0.0  0
 BVB  CONST_17  CAH  CAF  CAO  BR    180.00   0.0  0
 BVB  CONST_18  CAI  CAG  CAO  BR    180.00   0.0  0
 BVB  CONST_19  CAF  CAH  CAP  CAD   180.00   0.0  0
 BVB  CONST_20  CAG  CAI  CAP  CAD   180.00   0.0  0
 BVB  CONST_21  CAM  CAK  CAQ  CAE   180.00   0.0  0
 BVB  CONST_22  CAN  CAL  CAQ  CAE   180.00   0.0  0
 BVB  CONST_23  HAG  CAG  CAO  CAF   180.00   0.0  0
 BVB  CONST_24  HAF  CAF  CAO  CAG   180.00   0.0  0
 BVB  CONST_25  HAI  CAI  CAP  CAH   180.00   0.0  0
 BVB  CONST_26  HAH  CAH  CAP  CAI   180.00   0.0  0
 BVB  CONST_27  HAK  CAK  CAM  CAJ   180.00   0.0  0
 BVB  CONST_28  HAL  CAL  CAN  CAJ   180.00   0.0  0
 BVB  CONST_29  HAJ  CAJ  CAM  CAK   180.00   0.0  0
 BVB  Var_01    CAQ  CAE  CAD  CAP  -179.94   0.0  2
 BVB  Var_02    CAK  CAQ  CAE  CAD  -173.73  30.0  2
 BVB  Var_03    CAH  CAP  CAD  CAE  -176.94  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
 BVB  plan-1  CAD  0.020
 BVB  plan-1  CAF  0.020
 BVB  plan-1  CAG  0.020
 BVB  plan-1  CAH  0.020
 BVB  plan-1  CAI  0.020
 BVB  plan-1  CAO  0.020
 BVB  plan-1  CAP  0.020
 BVB  plan-1  HAF  0.020
 BVB  plan-1  HAG  0.020
 BVB  plan-1  HAH  0.020
 BVB  plan-1  HAI  0.020
 BVB  plan-1  BR   0.020
 BVB  plan-2  OAA  0.020
 BVB  plan-2  OAB  0.020
 BVB  plan-2  CAE  0.020
 BVB  plan-2  CAJ  0.020
 BVB  plan-2  CAK  0.020
 BVB  plan-2  CAL  0.020
 BVB  plan-2  CAM  0.020
 BVB  plan-2  CAN  0.020
 BVB  plan-2  CAQ  0.020
 BVB  plan-2  HAJ  0.020
 BVB  plan-2  HAK  0.020
 BVB  plan-2  HAL  0.020
 BVB  plan-3  CAD  0.020
 BVB  plan-3  CAE  0.020
 BVB  plan-3  CAP  0.020
 BVB  plan-3  CAQ  0.020
 BVB  plan-3  HAD  0.020
 BVB  plan-3  HAE  0.020

