# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 17:10:03 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: (2R)-1-bromopropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CBr
#
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
 1BP  1BP  '(2R)-1-bromopropan-2-ol  '  ligand  12  5  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1BP
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
 1BP  BR    BR  BR    0  -0.147  -0.1028  -0.0253  -1.2687
 1BP  C1    C   CH2   0  -0.522  -0.8202  -0.3774   0.5258
 1BP  C2    C   CH1   0   0.029   0.0106   0.2935   1.6075
 1BP  C3    C   CH3   0  -0.687  -0.6323   0.0178   2.9628
 1BP  O2    O   OH1   0  -0.652   1.3598  -0.0985   1.5698
 1BP  H11   H   HCH2  0   0.285  -0.8391  -1.4620   0.6469
 1BP  H12   H   HCH2  0   0.291  -1.8443  -0.0072   0.5323
 1BP  H21   H   HCH1  0   0.242   0.0082   1.3724   1.4327
 1BP  H31   H   HCH3  0   0.249  -0.0656   0.5081   3.7541
 1BP  H32   H   HCH3  0   0.236  -1.6538   0.3964   3.0002
 1BP  H33   H   HCH3  0   0.230  -0.6633  -1.0531   3.1771
 1BP  HO21  H   HOH1  0   0.445   1.4129  -1.0391   1.7724

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
 1BP  BR  C1    single  1.964  0.020  1.964
 1BP  C1  C2    single  1.520  0.020  1.520
 1BP  C1  H11   single  0.970  0.020  1.090
 1BP  C1  H12   single  0.970  0.020  1.090
 1BP  C2  C3    single  1.525  0.020  1.525
 1BP  C2  O2    single  1.405  0.020  1.405
 1BP  C2  H21   single  0.970  0.020  1.090
 1BP  C3  H31   single  0.970  0.020  1.090
 1BP  C3  H32   single  0.970  0.020  1.090
 1BP  C3  H33   single  0.970  0.020  1.090
 1BP  O2  HO21  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
 1BP  H12   C1  H11  108.72  3.000
 1BP  H12   C1  C2   111.08  3.000
 1BP  H11   C1  C2   111.66  3.000
 1BP  H12   C1  BR   106.74  3.000
 1BP  H11   C1  BR   106.61  3.000
 1BP  C2    C1  BR   111.80  3.000
 1BP  H21   C2  O2   105.85  3.000
 1BP  H21   C2  C3   108.64  3.000
 1BP  O2    C2  C3   112.22  3.000
 1BP  H21   C2  C1   108.70  3.000
 1BP  O2    C2  C1   112.49  3.000
 1BP  C3    C2  C1   108.79  3.000
 1BP  H33   C3  H32  107.89  3.000
 1BP  H33   C3  H31  108.26  3.000
 1BP  H32   C3  H31  107.83  3.000
 1BP  H33   C3  C2   111.31  3.000
 1BP  H32   C3  C2   111.27  3.000
 1BP  H31   C3  C2   110.16  3.000
 1BP  HO21  O2  C2   108.63  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1BP  chir_01  C2  C1  C3  O2  negativ

