# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 20:09:55 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: bromomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 BMM  BMM  'bromomethane             '  ligand  5  2  .  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_BMM
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
 BMM  C1   C   CH3   0  -0.703  -0.5439   0.5728  -0.8194
 BMM  BR   BR  BR    0  -0.155  -1.9760   1.7111  -0.1265
 BMM  H11  H   HCH3  0   0.286   0.1682   1.1995  -1.3476
 BMM  H12  H   HCH3  0   0.286  -0.0633   0.0758   0.0182
 BMM  H13  H   HCH3  0   0.286  -0.9808  -0.1575  -1.4944

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
 BMM  C1  BR   single  1.956  0.020  1.956
 BMM  C1  H11  single  0.970  0.020  1.090
 BMM  C1  H12  single  0.970  0.020  1.090
 BMM  C1  H13  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
 BMM  H13  C1  H12  110.46  3.000
 BMM  H13  C1  H11  110.47  3.000
 BMM  H12  C1  H11  110.43  3.000
 BMM  H13  C1  BR   108.47  3.000
 BMM  H12  C1  BR   108.48  3.000
 BMM  H11  C1  BR   108.45  3.000

