# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 06:58:26 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-bromanyl-4-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)c(Br)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
 QSB  QSB  '3-bromanyl-4-oxidanyl-benzoic acid'  ligand  15  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QSB
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
 QSB  C01   C   C1     0  -0.270  135.6200  51.6755  227.9943
 QSB  C02   C   C      0  -0.213  135.4956  51.3765  229.3424
 QSB  C03   C   C      0   0.384  135.4420  50.0554  229.7926
 QSB  C04   C   C1     0  -0.325  135.5290  49.0444  228.8348
 QSB  C05   C   C1     0  -0.277  135.6582  49.3464  227.4924
 QSB  C06   C   C      0  -0.115  135.7037  50.6652  227.0453
 QSB  C07   C   C      0   0.402  135.8415  51.0012  225.5639
 QSB  O08   O   OC    -1  -0.586  135.8557  52.2112  225.2678
 QSB  O09   O   O      0  -0.587  135.9260  50.0328  224.7854
 QSB  O10   O   OH1    0  -0.611  135.3147  49.6797  231.0734
 QSB  BR1   BR  BR     0  -0.053  135.4036  52.7979  230.5940
 QSB  H011  H   H      0   0.265  135.6546  52.7071  227.6699
 QSB  H041  H   H      0   0.265  135.4930  48.0137  229.1664
 QSB  H051  H   H      0   0.248  135.7248  48.5394  226.7753
 QSB  H101  H   HOH1   0   0.471  135.2526  50.4344  231.6716

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
 QSB  O09  C07   deloc     1.245  0.020  1.245
 QSB  O08  C07   deloc     1.246  0.020  1.246
 QSB  C07  C06   single    1.525  0.020  1.525
 QSB  C06  C05   aromatic  1.393  0.020  1.393
 QSB  C06  C01   aromatic  1.389  0.020  1.389
 QSB  C05  C04   aromatic  1.382  0.020  1.382
 QSB  C01  C02   aromatic  1.386  0.020  1.386
 QSB  C04  C03   aromatic  1.395  0.020  1.395
 QSB  C02  C03   aromatic  1.397  0.020  1.397
 QSB  C02  BR1   single    1.896  0.020  1.896
 QSB  C03  O10   single    1.341  0.020  1.341
 QSB  C01  H011  single    0.930  0.020  1.080
 QSB  C04  H041  single    0.930  0.020  1.080
 QSB  C05  H051  single    0.930  0.020  1.080
 QSB  O10  H101  single    0.850  0.020  0.980

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
 QSB  H011  C01  C06  119.13  3.000
 QSB  H011  C01  C02  120.00  3.000
 QSB  C06   C01  C02  120.87  3.000
 QSB  BR1   C02  C03  119.63  3.000
 QSB  BR1   C02  C01  118.98  3.000
 QSB  C03   C02  C01  121.39  3.000
 QSB  O10   C03  C04  117.30  3.000
 QSB  O10   C03  C02  125.21  3.000
 QSB  C04   C03  C02  117.49  3.000
 QSB  H041  C04  C05  120.55  3.000
 QSB  H041  C04  C03  118.50  3.000
 QSB  C05   C04  C03  120.95  3.000
 QSB  H051  C05  C06  119.43  3.000
 QSB  H051  C05  C04  119.13  3.000
 QSB  C06   C05  C04  121.44  3.000
 QSB  C07   C06  C05  121.54  3.000
 QSB  C05   C06  C01  117.86  3.000
 QSB  C07   C06  C01  120.59  3.000
 QSB  O09   C07  O08  127.29  3.000
 QSB  O08   C07  C06  116.48  3.000
 QSB  O09   C07  C06  116.23  3.000
 QSB  H101  O10  C03  112.28  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
 QSB  CONST_01  C04   C05  C06  C01    0.00   0.0  0
 QSB  CONST_02  C04   C03  C02  C01    0.00   0.0  0
 QSB  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 QSB  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 QSB  CONST_05  C06   C05  C04  C03    0.00   0.0  0
 QSB  CONST_06  C06   C01  C02  C03    0.00   0.0  0
 QSB  CONST_07  O10   C03  C02  C01  180.00   0.0  0
 QSB  CONST_08  C07   C06  C01  C02  180.00   0.0  0
 QSB  CONST_09  C07   C06  C05  C04  180.00   0.0  0
 QSB  CONST_10  BR1   C02  C03  C04  180.00   0.0  0
 QSB  CONST_11  O10   C03  C04  C05  180.00   0.0  0
 QSB  CONST_12  BR1   C02  C01  C06  180.00   0.0  0
 QSB  CONST_13  H051  C05  C06  C01  180.00   0.0  0
 QSB  CONST_14  H041  C04  C03  C02  180.00   0.0  0
 QSB  CONST_15  H011  C01  C02  C03  180.00   0.0  0
 QSB  Var_01    O09   C07  C06  C01  179.17  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
 QSB  plan-1  C01   0.020
 QSB  plan-1  C02   0.020
 QSB  plan-1  C03   0.020
 QSB  plan-1  C04   0.020
 QSB  plan-1  C05   0.020
 QSB  plan-1  C06   0.020
 QSB  plan-1  C07   0.020
 QSB  plan-1  O10   0.020
 QSB  plan-1  BR1   0.020
 QSB  plan-1  H011  0.020
 QSB  plan-1  H041  0.020
 QSB  plan-1  H051  0.020
 QSB  plan-2  C06   0.020
 QSB  plan-2  C07   0.020
 QSB  plan-2  O08   0.020
 QSB  plan-2  O09   0.020

