# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:12:14 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-bromo-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1Br)C(O)=O
#
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
 0GF  0GF  '4-bromo-3-methylbenzoic acid'  ligand  17  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0GF
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
 0GF  C23  C   C      0   0.400   3.5462   0.0334  -0.0744
 0GF  C24  C   C      0  -0.073   2.0235   0.1064  -0.0307
 0GF  C25  C   C1     0  -0.349   1.2552  -1.0519  -0.0484
 0GF  C26  C   C      0   0.175  -0.1380  -1.0358  -0.0055
 0GF  C27  C   C      0  -0.186  -0.7487   0.2165   0.0561
 0GF  C28  C   C1     0  -0.206  -0.0137   1.3936   0.0733
 0GF  C29  C   C1     0  -0.312   1.3698   1.3324   0.0303
 0GF  C30  C   CH3    0  -0.725  -0.9102  -2.3208  -0.0271
 0GF  O7   O   O      0  -0.590   4.0485  -1.1041  -0.1441
 0GF  BR   BR  BR     0  -0.061  -2.6380   0.3458   0.1170
 0GF  H24  H   H      0   0.245   1.7578  -2.0098  -0.0984
 0GF  H25  H   H      0   0.270  -0.5102   2.3542   0.1209
 0GF  H26  H   H      0   0.252   1.9442   2.2489   0.0446
 0GF  H27  H   HCH3   0   0.249  -1.5368  -2.4311   0.8595
 0GF  H28  H   HCH3   0   0.250  -1.5676  -2.3835  -0.8959
 0GF  H29  H   HCH3   0   0.253  -0.2322  -3.1720  -0.0624
 0GF  OXT  O   OC    -1  -0.591   4.1528   1.1201  -0.0337

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
 0GF  BR   C27  single    1.895  0.020  1.895
 0GF  C30  C26  single    1.499  0.020  1.499
 0GF  C27  C26  aromatic  1.395  0.020  1.395
 0GF  C27  C28  aromatic  1.388  0.020  1.388
 0GF  C26  C25  aromatic  1.394  0.020  1.394
 0GF  C28  C29  aromatic  1.386  0.020  1.386
 0GF  C25  C24  aromatic  1.390  0.020  1.390
 0GF  C29  C24  aromatic  1.391  0.020  1.391
 0GF  C24  C23  single    1.525  0.020  1.525
 0GF  C23  O7   deloc     1.245  0.020  1.245
 0GF  C25  H24  single    0.930  0.020  1.080
 0GF  C28  H25  single    0.930  0.020  1.080
 0GF  C29  H26  single    0.930  0.020  1.080
 0GF  C30  H27  single    0.970  0.020  1.090
 0GF  C30  H28  single    0.970  0.020  1.090
 0GF  C30  H29  single    0.970  0.020  1.090
 0GF  C23  OXT  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
 0GF  OXT  C23  O7   127.04  3.000
 0GF  OXT  C23  C24  116.34  3.000
 0GF  O7   C23  C24  116.62  3.000
 0GF  C29  C24  C25  118.38  3.000
 0GF  C29  C24  C23  120.85  3.000
 0GF  C25  C24  C23  120.77  3.000
 0GF  H24  C25  C26  118.40  3.000
 0GF  H24  C25  C24  118.76  3.000
 0GF  C26  C25  C24  122.85  3.000
 0GF  C30  C26  C27  123.00  3.000
 0GF  C27  C26  C25  116.70  3.000
 0GF  C30  C26  C25  120.29  3.000
 0GF  BR   C27  C28  118.02  3.000
 0GF  C28  C27  C26  122.02  3.000
 0GF  BR   C27  C26  119.96  3.000
 0GF  H25  C28  C29  119.91  3.000
 0GF  H25  C28  C27  120.69  3.000
 0GF  C29  C28  C27  119.40  3.000
 0GF  H26  C29  C28  119.50  3.000
 0GF  H26  C29  C24  119.86  3.000
 0GF  C28  C29  C24  120.64  3.000
 0GF  H29  C30  H28  107.72  3.000
 0GF  H29  C30  H27  107.75  3.000
 0GF  H28  C30  H27  107.16  3.000
 0GF  H29  C30  C26  110.47  3.000
 0GF  H28  C30  C26  111.77  3.000
 0GF  H27  C30  C26  111.76  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
 0GF  CONST_01  C27  C26  C25  C24    0.00   0.0  0
 0GF  CONST_02  C27  C28  C29  C24    0.00   0.0  0
 0GF  CONST_03  C28  C27  C26  C25    0.00   0.0  0
 0GF  CONST_04  C28  C29  C24  C25    0.00   0.0  0
 0GF  CONST_05  C29  C28  C27  C26    0.00   0.0  0
 0GF  CONST_06  C29  C24  C25  C26    0.00   0.0  0
 0GF  CONST_07  C26  C25  C24  C23  180.00   0.0  0
 0GF  CONST_08  C28  C29  C24  C23  180.00   0.0  0
 0GF  CONST_09  C30  C26  C25  C24  180.00   0.0  0
 0GF  CONST_10  BR   C27  C26  C25  180.00   0.0  0
 0GF  CONST_11  C30  C26  C27  C28  180.00   0.0  0
 0GF  CONST_12  BR   C27  C28  C29  180.00   0.0  0
 0GF  CONST_13  H25  C28  C29  C24  180.00   0.0  0
 0GF  CONST_14  H26  C29  C24  C25  180.00   0.0  0
 0GF  CONST_15  H24  C25  C26  C27  180.00   0.0  0
 0GF  Var_01    O7   C23  C24  C25    0.94  30.0  2
 0GF  Var_02    H27  C30  C26  C25  120.81  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
 0GF  plan-1  C23  0.020
 0GF  plan-1  C24  0.020
 0GF  plan-1  C25  0.020
 0GF  plan-1  C26  0.020
 0GF  plan-1  C27  0.020
 0GF  plan-1  C28  0.020
 0GF  plan-1  C29  0.020
 0GF  plan-1  C30  0.020
 0GF  plan-1  BR   0.020
 0GF  plan-1  H24  0.020
 0GF  plan-1  H25  0.020
 0GF  plan-1  H26  0.020
 0GF  plan-2  C23  0.020
 0GF  plan-2  C24  0.020
 0GF  plan-2  O7   0.020
 0GF  plan-2  OXT  0.020

