# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:20:15 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 2-bromoprop-2-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(Br)=C
#
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
 BRP  BRP  '2-bromoprop-2-en-1-ol    '  ligand  10  5  .  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_BRP
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
 BRP  C1   C   C2    0  -0.502  -1.9843  -0.2010   0.6133
 BRP  C2   C   C     0  -0.042  -0.6902   0.0656   0.6869
 BRP  C3   C   CH2   0  -0.185   0.0407   0.4676   1.9284
 BRP  BR   BR  BR    0  -0.073   0.3978  -0.0232  -0.8694
 BRP  O    O   OH1   0  -0.660   1.1001  -0.4234   2.1639
 BRP  H11  H   H     0   0.274  -2.4904  -0.4559  -0.3070
 BRP  H12  H   H     0   0.267  -2.5827  -0.1628   1.5148
 BRP  H31  H   HCH2  0   0.223  -0.6887   0.4707   2.7483
 BRP  H32  H   HCH2  0   0.234   0.3960   1.4980   1.8127
 BRP  H    H   HOH1  0   0.463   1.7567   0.0265   2.7023

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
 BRP  C1  C2   double  1.323  0.020  1.323
 BRP  C1  H11  single  0.930  0.020  1.080
 BRP  C1  H12  single  0.930  0.020  1.080
 BRP  C2  C3   single  1.496  0.020  1.496
 BRP  C2  BR   single  1.901  0.020  1.901
 BRP  C3  O    single  1.404  0.020  1.404
 BRP  C3  H31  single  0.970  0.020  1.090
 BRP  C3  H32  single  0.970  0.020  1.090
 BRP  O   H    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
 BRP  H12  C1  H11  117.29  3.000
 BRP  H12  C1  C2   119.14  3.000
 BRP  H11  C1  C2   123.56  3.000
 BRP  BR   C2  C3   114.36  3.000
 BRP  BR   C2  C1   120.31  3.000
 BRP  C3   C2  C1   125.32  3.000
 BRP  H32  C3  H31  106.96  3.000
 BRP  H32  C3  O    111.69  3.000
 BRP  H31  C3  O    112.20  3.000
 BRP  H32  C3  C2   108.87  3.000
 BRP  H31  C3  C2   107.23  3.000
 BRP  O    C3  C2   109.72  3.000
 BRP  H    O   C3   108.20  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
 BRP  Var_01  O    C3  C2  C1  123.53  30.0  3
 BRP  Var_02  H11  C1  C2  C3  177.78   0.0  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
 BRP  plan-1  C1   0.020
 BRP  plan-1  C2   0.020
 BRP  plan-1  C3   0.020
 BRP  plan-1  BR   0.020
 BRP  plan-1  H11  0.020
 BRP  plan-1  H12  0.020

