# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:33:18 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 3-bromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(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
 B3R  B3R  '3-bromophenol            '  ligand  13  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B3R
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
 B3R  C1   C   CR6   0   0.367  -2.1651   0.5716   0.1044
 B3R  C2   C   CR16  0  -0.313  -0.7950   0.8191   0.0222
 B3R  C3   C   CR6   0  -0.093   0.0734  -0.2558  -0.0624
 B3R  C4   C   CR16  0  -0.379  -2.6382  -0.7384   0.1013
 B3R  C5   C   CR16  0  -0.238  -1.7410  -1.7913   0.0157
 B3R  C6   C   CR16  0  -0.262  -0.3732  -1.5693  -0.0678
 B3R  O7   O   OH1   0  -0.627  -2.9782   1.6390   0.1843
 B3R  BR8  BR  BR    0  -0.049   1.9295   0.0852  -0.1746
 B3R  H2   H   HCR6  0   0.286  -0.4350   1.8401   0.0241
 B3R  H4   H   HCR6  0   0.279  -3.7021  -0.9346   0.1652
 B3R  H5   H   HCR6  0   0.273  -2.1131  -2.8074   0.0145
 B3R  H6   H   HCR6  0   0.277   0.3152  -2.3998  -0.1350
 B3R  HO7  H   HOH1  0   0.478  -3.8998   1.3594   0.2213

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
 B3R  O7  C1   single    1.344  0.020  1.344
 B3R  C1  C4   aromatic  1.393  0.020  1.393
 B3R  C1  C2   aromatic  1.395  0.020  1.395
 B3R  C2  C3   aromatic  1.384  0.020  1.384
 B3R  C2  H2   single    0.930  0.020  1.080
 B3R  C3  C6   aromatic  1.387  0.020  1.387
 B3R  C3  BR8  single    1.891  0.020  1.891
 B3R  C4  C5   aromatic  1.386  0.020  1.386
 B3R  C4  H4   single    0.930  0.020  1.080
 B3R  C5  C6   aromatic  1.388  0.020  1.388
 B3R  C5  H5   single    0.930  0.020  1.080
 B3R  C6  H6   single    0.930  0.020  1.080
 B3R  O7  HO7  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
 B3R  O7   C1  C4  122.79  3.000
 B3R  C4   C1  C2  120.03  3.000
 B3R  O7   C1  C2  117.18  3.000
 B3R  H2   C2  C3  121.58  3.000
 B3R  H2   C2  C1  119.60  3.000
 B3R  C3   C2  C1  118.82  3.000
 B3R  BR8  C3  C6  119.12  3.000
 B3R  BR8  C3  C2  118.65  3.000
 B3R  C6   C3  C2  122.24  3.000
 B3R  H4   C4  C5  120.11  3.000
 B3R  H4   C4  C1  120.23  3.000
 B3R  C5   C4  C1  119.66  3.000
 B3R  H5   C5  C6  119.27  3.000
 B3R  H5   C5  C4  119.39  3.000
 B3R  C6   C5  C4  121.33  3.000
 B3R  H6   C6  C5  120.55  3.000
 B3R  H6   C6  C3  121.52  3.000
 B3R  C5   C6  C3  117.93  3.000
 B3R  HO7  O7  C1  110.51  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
 B3R  CONST_01  C6   C5  C4  C1    0.00  0.0  0
 B3R  CONST_02  C6   C3  C2  C1    0.00  0.0  0
 B3R  CONST_03  C5   C4  C1  C2    0.00  0.0  0
 B3R  CONST_04  C5   C6  C3  C2    0.00  0.0  0
 B3R  CONST_05  C4   C1  C2  C3    0.00  0.0  0
 B3R  CONST_06  C4   C5  C6  C3    0.00  0.0  0
 B3R  CONST_07  BR8  C3  C2  C1  180.00  0.0  0
 B3R  CONST_08  O7   C1  C2  C3  180.00  0.0  0
 B3R  CONST_09  O7   C1  C4  C5  180.00  0.0  0
 B3R  CONST_10  BR8  C3  C6  C5  180.00  0.0  0
 B3R  CONST_11  H5   C5  C4  C1  180.00  0.0  0
 B3R  CONST_12  H4   C4  C1  C2  180.00  0.0  0
 B3R  CONST_13  H6   C6  C3  C2  180.00  0.0  0
 B3R  CONST_14  H2   C2  C1  C4  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
 B3R  plan-1  C1   0.020
 B3R  plan-1  C2   0.020
 B3R  plan-1  C3   0.020
 B3R  plan-1  C4   0.020
 B3R  plan-1  C5   0.020
 B3R  plan-1  C6   0.020
 B3R  plan-1  O7   0.020
 B3R  plan-1  BR8  0.020
 B3R  plan-1  H2   0.020
 B3R  plan-1  H4   0.020
 B3R  plan-1  H5   0.020
 B3R  plan-1  H6   0.020

