# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 20:36:03 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: chloromethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCl
#
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
 0QE  0QE  'chloromethane            '  ligand  5  2  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0QE
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
 0QE  C1   C   CH3   0  -0.646   1.2198   0.0601  -0.0128
 0QE  CL1  CL  CL    0  -0.192  -0.5709   0.0741  -0.0447
 0QE  H    H   HCH3  0   0.279   1.5497   0.0341   1.0206
 0QE  HA   H   HCH3  0   0.279   1.5715  -0.8204  -0.5406
 0QE  HB   H   HCH3  0   0.279   1.5850   0.9588  -0.4992

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
 0QE  C1  CL1  single  1.791  0.020  1.791
 0QE  C1  H    single  0.970  0.020  1.090
 0QE  C1  HA   single  0.970  0.020  1.090
 0QE  C1  HB   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
 0QE  HB  C1  HA   110.18  3.000
 0QE  HB  C1  H    110.15  3.000
 0QE  HA  C1  H    110.20  3.000
 0QE  HB  C1  CL1  108.78  3.000
 0QE  HA  C1  CL1  108.77  3.000
 0QE  H   C1  CL1  108.73  3.000

