# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 14:32:37 2022
#   Inital geometry file: a 17 line input string
#   Ligand name: fluoromethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CF
#
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
 CF0  CF0  'fluoromethane            '  ligand  5  2  .  2012-03-27  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CF0
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
 CF0  C1  C  CH3   0  -0.246  -0.0350   0.0608  -0.0117
 CF0  F1  F  F     0  -0.388   1.3506   0.0745  -0.1028
 CF0  H1  H  HCH3  0   0.211  -0.3269   0.0204   1.0368
 CF0  H2  H  HCH3  0   0.212  -0.4371   0.9646  -0.4675
 CF0  H3  H  HCH3  0   0.212  -0.4234  -0.8136  -0.5324

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
 CF0  C1  F1  single  1.389  0.020  1.389
 CF0  C1  H1  single  0.970  0.020  1.090
 CF0  C1  H2  single  0.970  0.020  1.090
 CF0  C1  H3  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
 CF0  H3  C1  H2  109.54  3.000
 CF0  H3  C1  H1  109.57  3.000
 CF0  H2  C1  H1  109.55  3.000
 CF0  H3  C1  F1  109.41  3.000
 CF0  H2  C1  F1  109.43  3.000
 CF0  H1  C1  F1  109.33  3.000

