# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 00:13:40 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: trichloromethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC(Cl)Cl
#
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
 MCH  MCH  'trichloromethane         '  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_MCH
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
 MCH  C1   C   CH1   0  -0.287  -0.0279   0.0055   0.5192
 MCH  CL2  CL  CL    0  -0.033   0.7238   1.5048  -0.0224
 MCH  CL1  CL  CL    0  -0.033  -1.7010  -0.0736  -0.0292
 MCH  CL3  CL  CL    0  -0.033   0.8774  -1.3844  -0.0754
 MCH  H1   H   HCH1  0   0.387  -0.0183  -0.0130   1.6039

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
 MCH  CL3  C1   single  1.762  0.020  1.762
 MCH  C1   CL1  single  1.762  0.020  1.762
 MCH  C1   CL2  single  1.762  0.020  1.762
 MCH  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
 MCH  H1   C1  CL3  108.62  3.000
 MCH  H1   C1  CL1  108.59  3.000
 MCH  CL3  C1  CL1  110.33  3.000
 MCH  H1   C1  CL2  108.54  3.000
 MCH  CL1  C1  CL2  110.33  3.000
 MCH  CL3  C1  CL2  110.38  3.000

