# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:44:01 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-bromobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Br
#
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
 7WV  7WV  '2-bromobenzoic acid      '  ligand  14  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WV
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
 7WV  C01  C   C1   0  -0.240   2.8610  -1.1161  -0.0443
 7WV  C02  C   C1   0  -0.260   1.9942  -2.1988  -0.0253
 7WV  C03  C   C1   0  -0.225   0.6276  -1.9772  -0.0046
 7WV  C04  C   C    0  -0.148   0.1278  -0.6770  -0.0054
 7WV  C05  C   C    0  -0.068   0.9734   0.4348  -0.0235
 7WV  C06  C   C1   0  -0.283   2.3462   0.1681  -0.0416
 7WV  C07  C   C    0   0.404   0.5414   1.9106  -0.0280
 7WV  O08  O   O    0  -0.569  -0.6731   2.1545  -0.0720
 7WV  O09  O   OC  -1  -0.587   1.4688   2.7406   0.0093
 7WV  BR1  BR  BR   0  -0.071  -1.7674  -0.5615   0.0305
 7WV  H1   H   H    0   0.256   3.9321  -1.2699  -0.0603
 7WV  H2   H   H    0   0.264   2.3713  -3.2133  -0.0260
 7WV  H3   H   H    0   0.272  -0.0474  -2.8226   0.0125
 7WV  H4   H   H    0   0.257   3.0219   1.0113  -0.0539

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
 7WV  O08  C07  deloc     1.240  0.020  1.240
 7WV  BR1  C04  single    1.899  0.020  1.899
 7WV  C07  O09  deloc     1.245  0.020  1.245
 7WV  C07  C05  single    1.538  0.020  1.538
 7WV  C05  C04  aromatic  1.397  0.020  1.397
 7WV  C05  C06  aromatic  1.399  0.020  1.399
 7WV  C04  C03  aromatic  1.393  0.020  1.393
 7WV  C06  C01  aromatic  1.384  0.020  1.384
 7WV  C03  C02  aromatic  1.385  0.020  1.385
 7WV  C01  C02  aromatic  1.387  0.020  1.387
 7WV  C01  H1   single    0.930  0.020  1.080
 7WV  C02  H2   single    0.930  0.020  1.080
 7WV  C03  H3   single    0.930  0.020  1.080
 7WV  C06  H4   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
 7WV  H1   C01  C06  120.01  3.000
 7WV  H1   C01  C02  120.52  3.000
 7WV  C06  C01  C02  119.47  3.000
 7WV  H2   C02  C03  119.60  3.000
 7WV  H2   C02  C01  120.92  3.000
 7WV  C03  C02  C01  119.48  3.000
 7WV  H3   C03  C04  120.37  3.000
 7WV  H3   C03  C02  119.40  3.000
 7WV  C04  C03  C02  120.23  3.000
 7WV  BR1  C04  C05  123.78  3.000
 7WV  C05  C04  C03  121.72  3.000
 7WV  BR1  C04  C03  114.50  3.000
 7WV  C07  C05  C06  117.30  3.000
 7WV  C06  C05  C04  116.27  3.000
 7WV  C07  C05  C04  126.43  3.000
 7WV  H4   C06  C05  117.72  3.000
 7WV  H4   C06  C01  119.44  3.000
 7WV  C05  C06  C01  122.84  3.000
 7WV  O09  C07  O08  126.85  3.000
 7WV  O09  C07  C05  115.50  3.000
 7WV  O08  C07  C05  117.66  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
 7WV  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 7WV  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 7WV  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 7WV  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 7WV  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 7WV  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 7WV  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 7WV  CONST_08  BR1  C04  C03  C02  180.00   0.0  0
 7WV  CONST_09  C07  C05  C04  C03  180.00   0.0  0
 7WV  CONST_10  BR1  C04  C05  C06  180.00   0.0  0
 7WV  CONST_11  H3   C03  C02  C01  180.00   0.0  0
 7WV  CONST_12  H4   C06  C01  C02  180.00   0.0  0
 7WV  CONST_13  H1   C01  C02  C03  180.00   0.0  0
 7WV  CONST_14  H2   C02  C03  C04  180.00   0.0  0
 7WV  Var_01    O08  C07  C05  C04   -3.01  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
 7WV  plan-1  C01  0.020
 7WV  plan-1  C02  0.020
 7WV  plan-1  C03  0.020
 7WV  plan-1  C04  0.020
 7WV  plan-1  C05  0.020
 7WV  plan-1  C06  0.020
 7WV  plan-1  C07  0.020
 7WV  plan-1  BR1  0.020
 7WV  plan-1  H1   0.020
 7WV  plan-1  H2   0.020
 7WV  plan-1  H3   0.020
 7WV  plan-1  H4   0.020
 7WV  plan-2  C05  0.020
 7WV  plan-2  C07  0.020
 7WV  plan-2  O08  0.020
 7WV  plan-2  O09  0.020

