# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 23:27:23 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: tribromomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrC(Br)Br
#
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
 MBR  MBR  'tribromomethane          '  ligand  5  4  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MBR
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
 MBR  C1   C   CH1   0  -0.484  -0.0275   0.5928   0.0233
 MBR  BR2  BR  BR    0   0.030  -1.8627   0.0188  -0.0858
 MBR  BR1  BR  BR    0   0.030   0.8097  -0.1014   1.6128
 MBR  BR3  BR  BR    0   0.030   0.9477   0.0586  -1.5492
 MBR  H1   H   HCH1  0   0.394  -0.0143   1.6815   0.0790

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
 MBR  C1  BR2  single  1.926  0.020  1.926
 MBR  C1  BR1  single  1.926  0.020  1.926
 MBR  C1  BR3  single  1.926  0.020  1.926
 MBR  C1  H1   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
 MBR  H1   C1  BR3  108.21  3.000
 MBR  H1   C1  BR1  108.21  3.000
 MBR  BR3  C1  BR1  110.72  3.000
 MBR  H1   C1  BR2  108.19  3.000
 MBR  BR3  C1  BR2  110.71  3.000
 MBR  BR1  C1  BR2  110.71  3.000

