# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:23:44 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2-bromophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccccc1Br
#
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
 4HR  4HR  '(2-bromophenyl)methanol  '  ligand  16  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4HR
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
 4HR  C1  C   CR6   0   0.098   1.0214  -0.4320   0.0034
 4HR  C2  C   CR16  0  -0.306   2.3420   0.0111   0.0172
 4HR  C3  C   CR16  0  -0.233   2.6519   1.3638   0.0169
 4HR  C4  C   CR16  0  -0.268   1.6405   2.3112   0.0036
 4HR  C5  C   CR16  0  -0.220   0.3158   1.8998  -0.0104
 4HR  C6  C   CR6   0  -0.162   0.0250   0.5439  -0.0099
 4HR  BR  BR  BR    0  -0.051  -1.8009   0.0332  -0.0289
 4HR  C   C   CH2   0  -0.183   0.6884  -1.9004   0.0039
 4HR  O   O   OH1   0  -0.664   1.8689  -2.6570   0.0230
 4HR  H1  H   HCR6  0   0.267   3.1446  -0.7122   0.0278
 4HR  H2  H   HCR6  0   0.262   3.6888   1.6730   0.0271
 4HR  H3  H   HCR6  0   0.267   1.8710   3.3682   0.0021
 4HR  H4  H   HCR6  0   0.279  -0.4791   2.6334  -0.0208
 4HR  H5  H   HCH2  0   0.224   0.0585  -2.1209   0.8766
 4HR  H6  H   HCH2  0   0.224   0.0816  -2.1280  -0.8830
 4HR  H7  H   HOH1  0   0.466   1.6240  -3.5864   0.0069

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
 4HR  BR  C6  single    1.896  0.020  1.896
 4HR  C5  C6  aromatic  1.387  0.020  1.387
 4HR  C5  C4  aromatic  1.387  0.020  1.387
 4HR  C6  C1  aromatic  1.395  0.020  1.395
 4HR  C4  C3  aromatic  1.386  0.020  1.386
 4HR  C1  C   single    1.506  0.020  1.506
 4HR  C1  C2  aromatic  1.393  0.020  1.393
 4HR  C   O   single    1.402  0.020  1.402
 4HR  C3  C2  aromatic  1.388  0.020  1.388
 4HR  C2  H1  single    0.930  0.020  1.080
 4HR  C3  H2  single    0.930  0.020  1.080
 4HR  C4  H3  single    0.930  0.020  1.080
 4HR  C5  H4  single    0.930  0.020  1.080
 4HR  C   H5  single    0.970  0.020  1.090
 4HR  C   H6  single    0.970  0.020  1.090
 4HR  O   H7  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
 4HR  C   C1  C6  121.62  3.000
 4HR  C   C1  C2  121.32  3.000
 4HR  C6  C1  C2  117.05  3.000
 4HR  H1  C2  C3  119.12  3.000
 4HR  H1  C2  C1  119.43  3.000
 4HR  C3  C2  C1  121.45  3.000
 4HR  H2  C3  C4  120.27  3.000
 4HR  H2  C3  C2  119.50  3.000
 4HR  C4  C3  C2  120.23  3.000
 4HR  H3  C4  C5  119.55  3.000
 4HR  H3  C4  C3  120.83  3.000
 4HR  C5  C4  C3  119.62  3.000
 4HR  H4  C5  C6  120.60  3.000
 4HR  H4  C5  C4  120.05  3.000
 4HR  C6  C5  C4  119.35  3.000
 4HR  BR  C6  C5  117.73  3.000
 4HR  C5  C6  C1  122.30  3.000
 4HR  BR  C6  C1  119.98  3.000
 4HR  H6  C   H5  106.44  3.000
 4HR  H6  C   O   111.36  3.000
 4HR  H5  C   O   111.32  3.000
 4HR  H6  C   C1  108.90  3.000
 4HR  H5  C   C1  108.84  3.000
 4HR  O   C   C1  109.87  3.000
 4HR  H7  O   C   107.87  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
 4HR  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 4HR  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 4HR  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 4HR  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 4HR  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 4HR  CONST_06  C6  C1  C2  C3    0.00   0.0  0
 4HR  CONST_07  BR  C6  C1  C2  180.00   0.0  0
 4HR  CONST_08  C   C1  C2  C3  180.00   0.0  0
 4HR  CONST_09  BR  C6  C5  C4  180.00   0.0  0
 4HR  CONST_10  C   C1  C6  C5  180.00   0.0  0
 4HR  CONST_11  H4  C5  C6  C1  180.00   0.0  0
 4HR  CONST_12  H2  C3  C2  C1  180.00   0.0  0
 4HR  CONST_13  H3  C4  C3  C2  180.00   0.0  0
 4HR  CONST_14  H1  C2  C3  C4  180.00   0.0  0
 4HR  Var_01    O   C   C1  C2    0.14  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
 4HR  plan-1  C1  0.020
 4HR  plan-1  C2  0.020
 4HR  plan-1  C3  0.020
 4HR  plan-1  C4  0.020
 4HR  plan-1  C5  0.020
 4HR  plan-1  C6  0.020
 4HR  plan-1  BR  0.020
 4HR  plan-1  C   0.020
 4HR  plan-1  H1  0.020
 4HR  plan-1  H2  0.020
 4HR  plan-1  H3  0.020
 4HR  plan-1  H4  0.020

