# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:06:31 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: 2-bromoethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCBr
#
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
 BRJ  BRJ  '2-bromoethanol           '  ligand  9  4  .  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_BRJ
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
 BRJ  OB1   O   OH1   0  -0.661   0.8543   0.2168   2.1402
 BRJ  CB1   C   CH2   0  -0.146  -0.4081  -0.3375   1.8798
 BRJ  CB    C   CH2   0  -0.520  -1.0052   0.3104   0.6603
 BRJ  BR1   BR  BR    0  -0.159   0.0827  -0.0220  -0.9465
 BRJ  HB1   H   HOH1  0   0.460   1.2413  -0.2555   2.8826
 BRJ  HB11  H   HCH2  0   0.217  -0.3658  -1.4238   1.7425
 BRJ  HB12  H   HCH2  0   0.225  -1.1176  -0.1481   2.6987
 BRJ  HB1A  H   HCH2  0   0.294  -1.9955  -0.0950   0.4619
 BRJ  HB2   H   HCH2  0   0.291  -1.0771   1.3920   0.7678

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
 BRJ  OB1  CB1   single  1.403  0.020  1.403
 BRJ  OB1  HB1   single  0.850  0.020  0.980
 BRJ  CB1  CB    single  1.504  0.020  1.504
 BRJ  CB1  HB11  single  0.970  0.020  1.090
 BRJ  CB1  HB12  single  0.970  0.020  1.090
 BRJ  CB   BR1   single  1.969  0.020  1.969
 BRJ  CB   HB1A  single  0.970  0.020  1.090
 BRJ  CB   HB2   single  0.970  0.020  1.090

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
 BRJ  HB1   OB1  CB1   108.15  3.000
 BRJ  HB12  CB1  HB11  106.80  3.000
 BRJ  HB12  CB1  CB    105.87  3.000
 BRJ  HB11  CB1  CB    109.92  3.000
 BRJ  HB12  CB1  OB1   111.97  3.000
 BRJ  HB11  CB1  OB1   112.34  3.000
 BRJ  CB    CB1  OB1   109.71  3.000
 BRJ  HB2   CB   HB1A  109.13  3.000
 BRJ  HB2   CB   BR1   106.54  3.000
 BRJ  HB1A  CB   BR1   106.92  3.000
 BRJ  HB2   CB   CB1   111.95  3.000
 BRJ  HB1A  CB   CB1   110.40  3.000
 BRJ  BR1   CB   CB1   111.69  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
 BRJ  Var_01  BR1  CB  CB1  OB1  62.52  30.0  3

