# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 01:38:59 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: bromoethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCBr
#
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
 BBX  BBX  'bromoethane              '  ligand  8  3  .  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_BBX
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
 BBX  BR1  BR  BR    0  -0.169   0.0497   0.0945  -0.6423
 BBX  C1   C   CH2   0  -0.490  -0.6668   0.0090   1.1985
 BBX  C2   C   CH3   0  -0.651   0.4439  -0.0082   2.2183
 BBX  H11  H   HCH2  0   0.287  -1.2768  -0.8910   1.2402
 BBX  H12  H   HCH2  0   0.287  -1.3117   0.8786   1.3080
 BBX  H21  H   HCH3  0   0.250  -0.0038  -0.0525   3.2132
 BBX  H22  H   HCH3  0   0.243   1.0883  -0.8783   2.1036
 BBX  H23  H   HCH3  0   0.243   1.0558   0.8911   2.1683

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
 BBX  BR1  C1   single  1.977  0.020  1.977
 BBX  C1   C2   single  1.508  0.020  1.508
 BBX  C1   H11  single  0.970  0.020  1.090
 BBX  C1   H12  single  0.970  0.020  1.090
 BBX  C2   H21  single  0.970  0.020  1.090
 BBX  C2   H22  single  0.970  0.020  1.090
 BBX  C2   H23  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
 BBX  H12  C1  H11  108.96  3.000
 BBX  H12  C1  C2   112.18  3.000
 BBX  H11  C1  C2   112.19  3.000
 BBX  H12  C1  BR1  105.90  3.000
 BBX  H11  C1  BR1  105.94  3.000
 BBX  C2   C1  BR1  111.30  3.000
 BBX  H23  C2  H22  108.82  3.000
 BBX  H23  C2  H21  107.80  3.000
 BBX  H22  C2  H21  107.83  3.000
 BBX  H23  C2  C1   111.93  3.000
 BBX  H22  C2  C1   111.95  3.000
 BBX  H21  C2  C1   108.34  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
 BBX  Var_01  H21  C2  C1  BR1  179.83  30.0  3

