# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:40:35 2022
#   Inital geometry file: a 18 line input string
#   Ligand name: formaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=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
 FOR  FOR  'formaldehyde             '  ligand  4  2  .  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_FOR
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
 FOR  C   C  C2  0  -0.035  19.5143  51.8076  16.0353
 FOR  O   O  O   0  -0.348  20.0400  52.8878  16.0626
 FOR  H1  H  H   0   0.192  20.0922  50.8704  16.0217
 FOR  H2  H  H   0   0.191  18.4199  51.6861  16.0223

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
 FOR  C  O   double  1.202  0.020  1.202
 FOR  C  H1  single  0.930  0.020  1.080
 FOR  C  H2  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
 FOR  H2  C  H1  115.31  3.000
 FOR  H2  C  O   122.29  3.000
 FOR  H1  C  O   122.39  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
 FOR  plan-1  C   0.020
 FOR  plan-1  O   0.020
 FOR  plan-1  H1  0.020
 FOR  plan-1  H2  0.020

