# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:44:56 2021
#   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  16  11  .  2022-03-23  2022-11-17
;
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   CR16  0  -0.232  135.6172  51.6635  227.9414
 QSB  C02   C   CR6   0  -0.221  135.4822  51.3681  229.2864
 QSB  C03   C   CR6   0   0.415  135.4481  50.0438  229.7385
 QSB  C04   C   CR16  0  -0.326  135.5525  49.0230  228.7900
 QSB  C05   C   CR16  0  -0.240  135.6852  49.3143  227.4508
 QSB  C06   C   CR6   0  -0.104  135.7203  50.6368  227.0081
 QSB  C07   C   C     0   0.538  135.8615  50.9007  225.5600
 QSB  O08   O   OH1   0  -0.595  135.8965  52.1934  225.2663
 QSB  O09   O   O     0  -0.442  135.9356  50.0302  224.7251
 QSB  O10   O   OH1   0  -0.598  135.3236  49.6780  231.0128
 QSB  BR1   BR  BR    0  -0.018  135.3410  52.7826  230.5288
 QSB  H011  H   HCR6  0   0.292  135.6413  52.6977  227.6266
 QSB  H041  H   HCR6  0   0.286  135.5249  47.9949  229.1276
 QSB  H051  H   HCR6  0   0.276  135.7624  48.5029  226.7404
 QSB  H1    H   HOH1  0   0.489  135.9821  52.3129  224.3088
 QSB  H101  H   HOH1  0   0.480  135.2522  50.4309  231.6135

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   double    1.208  0.020  1.208
 QSB  O08  C07   single    1.326  0.020  1.326
 QSB  C07  C06   single    1.479  0.020  1.479
 QSB  C06  C05   aromatic  1.395  0.020  1.395
 QSB  C06  C01   aromatic  1.391  0.020  1.391
 QSB  C05  C04   aromatic  1.377  0.020  1.377
 QSB  C01  C02   aromatic  1.384  0.020  1.384
 QSB  C04  C03   aromatic  1.397  0.020  1.397
 QSB  C02  C03   aromatic  1.400  0.020  1.400
 QSB  C02  BR1   single    1.888  0.020  1.888
 QSB  C03  O10   single    1.332  0.020  1.332
 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  O08  H1    single    0.850  0.020  0.980
 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  120.58  3.000
 QSB  H011  C01  C02  119.31  3.000
 QSB  C06   C01  C02  120.11  3.000
 QSB  BR1   C02  C03  119.64  3.000
 QSB  BR1   C02  C01  119.14  3.000
 QSB  C03   C02  C01  121.22  3.000
 QSB  O10   C03  C04  117.12  3.000
 QSB  O10   C03  C02  124.84  3.000
 QSB  C04   C03  C02  118.04  3.000
 QSB  H041  C04  C05  120.44  3.000
 QSB  H041  C04  C03  118.71  3.000
 QSB  C05   C04  C03  120.85  3.000
 QSB  H051  C05  C06  120.07  3.000
 QSB  H051  C05  C04  119.15  3.000
 QSB  C06   C05  C04  120.77  3.000
 QSB  C07   C06  C05  118.84  3.000
 QSB  C05   C06  C01  119.00  3.000
 QSB  C07   C06  C01  122.16  3.000
 QSB  O09   C07  O08  123.20  3.000
 QSB  O08   C07  C06  113.17  3.000
 QSB  O09   C07  C06  123.63  3.000
 QSB  H1    O08  C07  109.97  3.000
 QSB  H101  O10  C03  112.83  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  CONST_16  H1    O08  C07  C06   180.00   0.0  0
 QSB  Var_01    O09   C07  C06  C01  -179.00  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
 QSB  plan-2  H1    0.020

