# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:53:01 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 4-bromobenzene-1,2,3-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Br)c(O)c1O
#
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
 PBX  PBX  4-bromobenzene-1,2,3-triol  ligand  15  10  .  2021-08-19  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBX
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
 PBX  BR  BR  BR    0  -0.041   2.1608   0.0022  0.0410
 PBX  C4  C   CR6   0  -0.249   0.2928   0.2746  0.0998
 PBX  C3  C   CR6   0   0.316  -0.5584  -0.8278  0.1634
 PBX  O3  O   OH1   0  -0.628  -0.1747  -2.1174  0.1857
 PBX  C2  C   CR6   0   0.231  -1.9390  -0.6192  0.2058
 PBX  O2  O   OH1   0  -0.627  -2.8145  -1.6442  0.2671
 PBX  C1  C   CR6   0   0.279  -2.4515   0.6774  0.1833
 PBX  O1  O   OH1   0  -0.623  -3.7918   0.7958  0.2258
 PBX  C6  C   CR16  0  -0.398  -1.5850   1.7625  0.1193
 PBX  C5  C   CR16  0  -0.256  -0.2154   1.5631  0.0778
 PBX  H1  H   HOH1  0   0.482   0.7846  -2.2221  0.1875
 PBX  H2  H   HOH1  0   0.475  -2.3443  -2.4862  0.2778
 PBX  H3  H   HOH1  0   0.477  -4.0418   1.7261  0.2026
 PBX  H4  H   HCR6  0   0.280  -1.9796   2.7713  0.1013
 PBX  H5  H   HCR6  0   0.281   0.4482   2.4149  0.0275

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
 PBX  C6  C5  aromatic  1.385  0.020  1.385
 PBX  C6  C1  aromatic  1.390  0.020  1.390
 PBX  O1  C1  single    1.346  0.020  1.346
 PBX  C5  C4  aromatic  1.385  0.020  1.385
 PBX  C1  C2  aromatic  1.394  0.020  1.394
 PBX  C4  C3  aromatic  1.394  0.020  1.394
 PBX  C4  BR  single    1.889  0.020  1.889
 PBX  C2  C3  aromatic  1.397  0.020  1.397
 PBX  C2  O2  single    1.349  0.020  1.349
 PBX  C3  O3  single    1.346  0.020  1.346
 PBX  O3  H1  single    0.850  0.020  0.980
 PBX  O2  H2  single    0.850  0.020  0.980
 PBX  O1  H3  single    0.850  0.020  0.980
 PBX  C6  H4  single    0.930  0.020  1.080
 PBX  C5  H5  single    0.930  0.020  1.080

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
 PBX  C5  C4  C3  120.81  3.000
 PBX  C3  C4  BR  119.42  3.000
 PBX  C5  C4  BR  119.77  3.000
 PBX  C2  C3  O3  115.12  3.000
 PBX  O3  C3  C4  125.76  3.000
 PBX  C2  C3  C4  119.12  3.000
 PBX  H1  O3  C3  112.80  3.000
 PBX  C1  C2  O2  117.95  3.000
 PBX  O2  C2  C3  121.94  3.000
 PBX  C1  C2  C3  120.11  3.000
 PBX  H2  O2  C2  110.33  3.000
 PBX  C6  C1  O1  123.60  3.000
 PBX  O1  C1  C2  116.56  3.000
 PBX  C6  C1  C2  119.84  3.000
 PBX  H3  O1  C1  110.02  3.000
 PBX  H4  C6  C5  119.59  3.000
 PBX  H4  C6  C1  120.04  3.000
 PBX  C5  C6  C1  120.36  3.000
 PBX  H5  C5  C6  119.68  3.000
 PBX  H5  C5  C4  120.56  3.000
 PBX  C6  C5  C4  119.76  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
 PBX  CONST_01  C1  C6  C5  C4    0.00  0.0  0
 PBX  CONST_02  C1  C2  C3  C4    0.00  0.0  0
 PBX  CONST_03  C6  C5  C4  C3    0.00  0.0  0
 PBX  CONST_04  C6  C1  C2  C3    0.00  0.0  0
 PBX  CONST_05  C5  C6  C1  C2    0.00  0.0  0
 PBX  CONST_06  C5  C4  C3  C2    0.00  0.0  0
 PBX  CONST_07  C6  C5  C4  BR  180.00  0.0  0
 PBX  CONST_08  C2  C3  C4  BR  180.00  0.0  0
 PBX  CONST_09  O2  C2  C3  C4  180.00  0.0  0
 PBX  CONST_10  O1  C1  C2  C3  180.00  0.0  0
 PBX  CONST_11  C5  C4  C3  O3  180.00  0.0  0
 PBX  CONST_12  C1  C2  C3  O3  180.00  0.0  0
 PBX  CONST_13  C6  C1  C2  O2  180.00  0.0  0
 PBX  CONST_14  C5  C6  C1  O1  180.00  0.0  0
 PBX  CONST_15  H4  C6  C5  C4  180.00  0.0  0
 PBX  CONST_16  H5  C5  C4  C3  180.00  0.0  0

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
 PBX  plan-1  BR  0.020
 PBX  plan-1  C4  0.020
 PBX  plan-1  C3  0.020
 PBX  plan-1  O3  0.020
 PBX  plan-1  C2  0.020
 PBX  plan-1  O2  0.020
 PBX  plan-1  C1  0.020
 PBX  plan-1  O1  0.020
 PBX  plan-1  C6  0.020
 PBX  plan-1  C5  0.020
 PBX  plan-1  H4  0.020
 PBX  plan-1  H5  0.020

