# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:42:06 2021
#   Inital geometry file: a 48 line input string
#   Ligand name: 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(Br)c(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
 QSH  QSH  '3,5-bis(bromanyl)-4-oxidanyl-benzoic acid'  ligand  16  12  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QSH
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
 QSH  C01  C   CR16  0  -0.236  153.5657  48.5396  123.3561
 QSH  C02  C   CR6   0  -0.220  153.2079  48.7622  124.6726
 QSH  C05  C   CR16  0  -0.227  152.1826  46.5746  123.3284
 QSH  C06  C   CR6   0  -0.103  153.0536  47.4413  122.6742
 QSH  C10  C   C     0   0.548  153.4019  47.1536  121.2630
 QSH  BR1  BR  BR    0   0.002  153.9139  50.2594  125.5738
 QSH  C03  C   CR6   0   0.471  152.3347  47.9046  125.3529
 QSH  O09  O   OH1   0  -0.576  151.9487  48.0539  126.6116
 QSH  C04  C   CR6   0  -0.206  151.8346  46.8053  124.6416
 QSH  BR2  BR  BR    0   0.003  150.6637  45.6269  125.5191
 QSH  O11  O   O     0  -0.436  152.9536  46.2200  120.6427
 QSH  O12  O   OH1   0  -0.593  154.2568  48.0286  120.7565
 QSH  H1   H   HCR6  0   0.299  154.2426  49.2256  122.8667
 QSH  H2   H   HCR6  0   0.294  151.7813  45.7182  122.8038
 QSH  H3   H   HOH1  0   0.489  152.3418  48.8287  127.0359
 QSH  H4   H   HOH1  0   0.492  154.4601  47.8039  119.8363

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
 QSH  O11  C10  double    1.207  0.020  1.207
 QSH  O12  C10  single    1.324  0.020  1.324
 QSH  C10  C06  single    1.482  0.020  1.482
 QSH  C06  C05  aromatic  1.392  0.020  1.392
 QSH  C06  C01  aromatic  1.390  0.020  1.390
 QSH  C05  C04  aromatic  1.378  0.020  1.378
 QSH  C01  C02  aromatic  1.382  0.020  1.382
 QSH  C04  C03  aromatic  1.402  0.020  1.402
 QSH  C04  BR2  single    1.879  0.020  1.879
 QSH  C02  C03  aromatic  1.400  0.020  1.400
 QSH  C02  BR1  single    1.885  0.020  1.885
 QSH  C03  O09  single    1.325  0.020  1.325
 QSH  C01  H1   single    0.930  0.020  1.080
 QSH  C05  H2   single    0.930  0.020  1.080
 QSH  O09  H3   single    0.850  0.020  0.980
 QSH  O12  H4   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
 QSH  H1   C01  C06  120.66  3.000
 QSH  H1   C01  C02  119.41  3.000
 QSH  C06  C01  C02  119.93  3.000
 QSH  C03  C02  BR1  119.20  3.000
 QSH  BR1  C02  C01  119.10  3.000
 QSH  C03  C02  C01  121.70  3.000
 QSH  H2   C05  C04  120.08  3.000
 QSH  H2   C05  C06  119.82  3.000
 QSH  C04  C05  C06  120.11  3.000
 QSH  C10  C06  C05  118.28  3.000
 QSH  C05  C06  C01  119.46  3.000
 QSH  C10  C06  C01  122.27  3.000
 QSH  O12  C10  O11  123.67  3.000
 QSH  O12  C10  C06  112.81  3.000
 QSH  O11  C10  C06  123.52  3.000
 QSH  C04  C03  O09  117.81  3.000
 QSH  O09  C03  C02  125.04  3.000
 QSH  C04  C03  C02  117.15  3.000
 QSH  H3   O09  C03  112.87  3.000
 QSH  BR2  C04  C03  118.51  3.000
 QSH  BR2  C04  C05  119.83  3.000
 QSH  C03  C04  C05  121.65  3.000
 QSH  H4   O12  C10  110.22  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
 QSH  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 QSH  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 QSH  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 QSH  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 QSH  CONST_05  C03  C04  C05  C06     0.00   0.0  0
 QSH  CONST_06  C03  C02  C01  C06     0.00   0.0  0
 QSH  CONST_07  O09  C03  C02  C01   180.00   0.0  0
 QSH  CONST_08  C10  C06  C01  C02   180.00   0.0  0
 QSH  CONST_09  BR2  C04  C03  C02   180.00   0.0  0
 QSH  CONST_10  O09  C03  C04  C05   180.00   0.0  0
 QSH  CONST_11  BR2  C04  C05  C06   180.00   0.0  0
 QSH  CONST_12  BR1  C02  C01  C06   180.00   0.0  0
 QSH  CONST_13  C04  C05  C06  C10   180.00   0.0  0
 QSH  CONST_14  C04  C03  C02  BR1   180.00   0.0  0
 QSH  CONST_15  H2   C05  C06  C01   180.00   0.0  0
 QSH  CONST_16  H1   C01  C06  C05   180.00   0.0  0
 QSH  CONST_17  H4   O12  C10  C06   180.00   0.0  0
 QSH  Var_01    O11  C10  C06  C01  -178.71  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
 QSH  plan-1  C01  0.020
 QSH  plan-1  C02  0.020
 QSH  plan-1  C05  0.020
 QSH  plan-1  C06  0.020
 QSH  plan-1  C10  0.020
 QSH  plan-1  BR1  0.020
 QSH  plan-1  C03  0.020
 QSH  plan-1  O09  0.020
 QSH  plan-1  C04  0.020
 QSH  plan-1  BR2  0.020
 QSH  plan-1  H1   0.020
 QSH  plan-1  H2   0.020
 QSH  plan-2  C06  0.020
 QSH  plan-2  C10  0.020
 QSH  plan-2  O11  0.020
 QSH  plan-2  O12  0.020
 QSH  plan-2  H4   0.020

