# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:53:55 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 3-oxidanylidenepropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC=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
 FK2  FK2  '3-oxidanylidenepropanoic acid'  ligand  9  6  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FK2
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
 FK2  C1  C  CH2    0  -0.702   0.2837   0.8159   0.1854
 FK2  C2  C  C1     0   0.189   1.4613  -0.0909   0.2990
 FK2  O1  O  O      0  -0.405   2.3399  -0.1994  -0.5249
 FK2  C   C  C      0   0.431  -0.9997  -0.0298  -0.0304
 FK2  O   O  O      0  -0.599  -0.8166  -1.2565  -0.1585
 FK2  O2  O  OC    -1  -0.600  -2.0748   0.5863  -0.0651
 FK2  H1  H  HCH2   0   0.259   0.1829   1.3981   1.1065
 FK2  H2  H  HCH2   0   0.254   0.4115   1.5192  -0.6410
 FK2  H3  H  H      0   0.173   1.4916  -0.6892   1.2267

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
 FK2  O1  C2  double  1.209  0.020  1.209
 FK2  C2  C1  single  1.491  0.020  1.491
 FK2  C1  C   single  1.552  0.020  1.552
 FK2  O   C   deloc   1.247  0.020  1.247
 FK2  C   O2  deloc   1.240  0.020  1.240
 FK2  C1  H1  single  0.970  0.020  1.090
 FK2  C1  H2  single  0.970  0.020  1.090
 FK2  C2  H3  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
 FK2  H2  C1  H1  107.76  3.000
 FK2  H2  C1  C   110.01  3.000
 FK2  H1  C1  C   109.32  3.000
 FK2  H2  C1  C2  110.90  3.000
 FK2  H1  C1  C2  109.41  3.000
 FK2  C   C1  C2  109.41  3.000
 FK2  H3  C2  O1  120.24  3.000
 FK2  H3  C2  C1  114.54  3.000
 FK2  O1  C2  C1  125.22  3.000
 FK2  O2  C   O   127.84  3.000
 FK2  O2  C   C1  116.75  3.000
 FK2  O   C   C1  115.40  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FK2  Var_01  O  C   C1  C2   -4.60  30.0  3
 FK2  Var_02  C  C1  C2  O1  110.15  30.0  3

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
 FK2  plan-1  C1  0.020
 FK2  plan-1  C   0.020
 FK2  plan-1  O   0.020
 FK2  plan-1  O2  0.020
 FK2  plan-2  C1  0.020
 FK2  plan-2  C2  0.020
 FK2  plan-2  O1  0.020
 FK2  plan-2  H3  0.020

