# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:55:57 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-bromobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Br)cc1
#
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
 Z82  Z82  '4-bromobenzoic acid      '  ligand  14  10  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Z82
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
 Z82  C1   C   CR6    0  -0.093  -1.9273   0.0317  -0.0093
 Z82  O1   O   O      0  -0.590  -4.0082   1.1436   0.0209
 Z82  C2   C   CR16   0  -0.284  -1.2152   1.2267   0.0366
 Z82  C3   C   CR16   0  -0.219   0.1724   1.2409   0.0492
 Z82  C4   C   CR6    0  -0.118   0.8555   0.0340   0.0154
 Z82  BR4  BR  BR     0  -0.058   2.7467   0.0351   0.0324
 Z82  C5   C   CR16   0  -0.219   0.1750  -1.1741  -0.0308
 Z82  C6   C   CR16   0  -0.284  -1.2126  -1.1622  -0.0432
 Z82  C7   C   C      0   0.400  -3.4523   0.0304  -0.0217
 Z82  H2   H   HCR6   0   0.255  -1.7518   2.1657   0.0644
 Z82  H3   H   HCR6   0   0.273   0.7045   2.1825   0.0859
 Z82  H5   H   HCR6   0   0.273   0.7092  -2.1148  -0.0580
 Z82  H6   H   HCR6   0   0.255  -1.7466  -2.1025  -0.0795
 Z82  O2   O   OC    -1  -0.590  -4.0051  -1.0841  -0.0732

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
 Z82  C1   C7  single    1.525  0.020  1.525
 Z82  O1   C7  deloc     1.245  0.020  1.245
 Z82  C2   C1  aromatic  1.392  0.020  1.392
 Z82  C2   H2  single    0.930  0.020  1.080
 Z82  C3   C2  aromatic  1.388  0.020  1.388
 Z82  C3   H3  single    0.930  0.020  1.080
 Z82  C4   C3  aromatic  1.387  0.020  1.387
 Z82  C4   C5  aromatic  1.387  0.020  1.387
 Z82  BR4  C4  single    1.891  0.020  1.891
 Z82  C5   C6  aromatic  1.388  0.020  1.388
 Z82  C5   H5  single    0.930  0.020  1.080
 Z82  C6   C1  aromatic  1.392  0.020  1.392
 Z82  C6   H6  single    0.930  0.020  1.080
 Z82  C7   O2  deloc     1.245  0.020  1.245

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
 Z82  C7   C1  C6   120.83  3.000
 Z82  C6   C1  C2   118.33  3.000
 Z82  C7   C1  C2   120.84  3.000
 Z82  H2   C2  C3   119.13  3.000
 Z82  C3   C2  C1   121.38  3.000
 Z82  H2   C2  C1   119.49  3.000
 Z82  H3   C3  C4   121.04  3.000
 Z82  C4   C3  C2   118.90  3.000
 Z82  H3   C3  C2   120.06  3.000
 Z82  C5   C4  BR4  119.43  3.000
 Z82  BR4  C4  C3   119.45  3.000
 Z82  C5   C4  C3   121.12  3.000
 Z82  H5   C5  C6   120.05  3.000
 Z82  H5   C5  C4   121.05  3.000
 Z82  C6   C5  C4   118.90  3.000
 Z82  H6   C6  C5   119.10  3.000
 Z82  H6   C6  C1   119.53  3.000
 Z82  C5   C6  C1   121.37  3.000
 Z82  O2   C7  O1   127.12  3.000
 Z82  O2   C7  C1   116.43  3.000
 Z82  O1   C7  C1   116.45  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
 Z82  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 Z82  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 Z82  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 Z82  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 Z82  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 Z82  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 Z82  CONST_07  BR4  C4  C3  C2   180.00   0.0  0
 Z82  CONST_08  C7   C1  C2  C3   180.00   0.0  0
 Z82  CONST_09  C6   C5  C4  BR4  180.00   0.0  0
 Z82  CONST_10  C7   C1  C6  C5   180.00   0.0  0
 Z82  CONST_11  H3   C3  C2  C1   180.00   0.0  0
 Z82  CONST_12  H5   C5  C6  C1   180.00   0.0  0
 Z82  CONST_13  H6   C6  C1  C2   180.00   0.0  0
 Z82  CONST_14  H2   C2  C3  C4   180.00   0.0  0
 Z82  Var_01    C2   C1  C7  O1    -0.49  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
 Z82  plan-1  C1   0.020
 Z82  plan-1  C2   0.020
 Z82  plan-1  C3   0.020
 Z82  plan-1  C4   0.020
 Z82  plan-1  BR4  0.020
 Z82  plan-1  C5   0.020
 Z82  plan-1  C6   0.020
 Z82  plan-1  C7   0.020
 Z82  plan-1  H2   0.020
 Z82  plan-1  H3   0.020
 Z82  plan-1  H5   0.020
 Z82  plan-1  H6   0.020
 Z82  plan-2  C1   0.020
 Z82  plan-2  O1   0.020
 Z82  plan-2  C7   0.020
 Z82  plan-2  O2   0.020

