# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:32:19 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: (2S)-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
 EBH  EBH  '(2S)-1-bromopropan-2-ol  '  ligand  12  5  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EBH
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
 EBH  C02  C   CH3   0  -0.689   2.9272   0.7002   0.0676
 EBH  C03  C   CH1   0   0.029   1.5873   0.0248   0.3399
 EBH  O04  O   OH1   0  -0.654   1.6030  -1.3426   0.0141
 EBH  C05  C   CH2   0  -0.521   0.4969   0.7853  -0.3976
 EBH  BR6  BR  BR    0  -0.148  -1.2817   0.0252  -0.0531
 EBH  H1   H   HCH3  0   0.237   2.9185   1.7396   0.3960
 EBH  H2   H   HCH3  0   0.249   3.7240   0.1860   0.6048
 EBH  H3   H   HCH3  0   0.230   3.1694   0.6868  -0.9977
 EBH  H4   H   HCH1  0   0.243   1.3842   0.0733   1.4128
 EBH  H5   H   HOH1  0   0.446   1.8512  -1.4353  -0.9125
 EBH  H6   H   HCH2  0   0.291   0.4597   1.8259  -0.0785
 EBH  H7   H   HCH2  0   0.286   0.6444   0.7551  -1.4786

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
 EBH  O04  C03  single  1.406  0.020  1.406
 EBH  C02  C03  single  1.525  0.020  1.525
 EBH  C03  C05  single  1.520  0.020  1.520
 EBH  C05  BR6  single  1.965  0.020  1.965
 EBH  C02  H1   single  0.970  0.020  1.090
 EBH  C02  H2   single  0.970  0.020  1.090
 EBH  C02  H3   single  0.970  0.020  1.090
 EBH  C03  H4   single  0.970  0.020  1.090
 EBH  O04  H5   single  0.850  0.020  0.980
 EBH  C05  H6   single  0.970  0.020  1.090
 EBH  C05  H7   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
 EBH  H3   C02  H2   108.22  3.000
 EBH  H3   C02  H1   107.89  3.000
 EBH  H2   C02  H1   107.89  3.000
 EBH  H3   C02  C03  111.32  3.000
 EBH  H2   C02  C03  110.20  3.000
 EBH  H1   C02  C03  111.19  3.000
 EBH  H4   C03  C05  108.70  3.000
 EBH  H4   C03  O04  105.83  3.000
 EBH  C05  C03  O04  112.47  3.000
 EBH  H4   C03  C02  108.60  3.000
 EBH  C05  C03  C02  108.78  3.000
 EBH  O04  C03  C02  112.31  3.000
 EBH  H5   O04  C03  108.62  3.000
 EBH  H7   C05  H6   108.74  3.000
 EBH  H7   C05  BR6  106.58  3.000
 EBH  H6   C05  BR6  106.70  3.000
 EBH  H7   C05  C03  111.70  3.000
 EBH  H6   C05  C03  111.12  3.000
 EBH  BR6  C05  C03  111.76  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
 EBH  chir_01  C03  O04  C02  C05  negativ

