# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 19:37:45 2022
#   Inital geometry file: a 20 line input string
#   Ligand name: formic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC=O
#
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
 FMT  FMT  'formic acid              '  ligand  4  3  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FMT
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
 FMT  C   C  C1   0   0.195  0.8825  33.9353  -2.2063
 FMT  O1  O  O    0  -0.608  1.9690  33.3400  -2.1008
 FMT  O2  O  OC  -1  -0.609  0.3156  34.6733  -1.3813
 FMT  H   H  H    0   0.022  0.3381  33.7869  -3.1811

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
 FMT  C  O1  deloc   1.243  0.020  1.243
 FMT  C  O2  deloc   1.244  0.020  1.244
 FMT  C  H   single  0.930  0.020  1.080

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
 FMT  H   C  O2  115.59  3.000
 FMT  H   C  O1  115.64  3.000
 FMT  O2  C  O1  128.77  3.000

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FMT  plan-1  C   0.020
 FMT  plan-1  O1  0.020
 FMT  plan-1  O2  0.020
 FMT  plan-1  H   0.020

