# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:21:47 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: dibromomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCBr
#
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
 2BM  2BM  'dibromomethane           '  ligand  5  3  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2BM
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
 2BM  C    C   CH2   0  -0.565  -1.0323  -0.0024   0.0206
 2BM  BR1  BR  BR    0  -0.058   0.0547   0.0085  -1.5802
 2BM  BR2  BR  BR    0  -0.057   0.0532  -0.0443   1.6213
 2BM  H1   H   HCH2  0   0.340  -1.6358   0.9019   0.0347
 2BM  H2   H   HCH2  0   0.340  -1.6619  -0.8888   0.0053

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
 2BM  C  BR1  single  1.935  0.020  1.935
 2BM  C  BR2  single  1.934  0.020  1.934
 2BM  C  H1   single  0.970  0.020  1.090
 2BM  C  H2   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
 2BM  H2   C  H1   110.90  3.000
 2BM  H2   C  BR2  108.60  3.000
 2BM  H1   C  BR2  108.58  3.000
 2BM  H2   C  BR1  108.56  3.000
 2BM  H1   C  BR1  108.53  3.000
 2BM  BR2  C  BR1  111.68  3.000

