# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:57:30 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  10  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  -0.690   0.3054   0.7719   0.1523
 FK2  C2  C  C1    0   0.198   1.5227  -0.0759   0.3934
 FK2  O1  O  O     0  -0.365   2.5559   0.0453  -0.2113
 FK2  C   C  C     0   0.552  -0.9219  -0.0797  -0.0267
 FK2  O   O  O     0  -0.435  -0.8887  -1.2737  -0.1880
 FK2  O2  O  OH1   0  -0.584  -2.0342   0.6358  -0.0085
 FK2  H1  H  HCH2  0   0.317   0.1726   1.4355   1.0137
 FK2  H2  H  HCH2  0   0.314   0.4417   1.4101  -0.7240
 FK2  H3  H  H     0   0.205   1.4213  -0.8130   1.2062
 FK2  H5  H  HOH1  0   0.486  -2.8023   0.0621  -0.1532

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  1.203  0.020  1.203
 FK2  C2  C1  single  1.503  0.020  1.503
 FK2  C1  C   single  1.505  0.020  1.505
 FK2  O   C   double  1.205  0.020  1.205
 FK2  C   O2  single  1.323  0.020  1.323
 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
 FK2  O2  H5  single  0.850  0.020  0.980

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  106.98  3.000
 FK2  H2  C1  C   109.69  3.000
 FK2  H1  C1  C   109.73  3.000
 FK2  H2  C1  C2  110.93  3.000
 FK2  H1  C1  C2  108.29  3.000
 FK2  C   C1  C2  111.13  3.000
 FK2  H3  C2  O1  121.14  3.000
 FK2  H3  C2  C1  114.91  3.000
 FK2  O1  C2  C1  123.92  3.000
 FK2  O2  C   O   124.12  3.000
 FK2  O2  C   C1  112.22  3.000
 FK2  O   C   C1  123.66  3.000
 FK2  H5  O2  C   110.12  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  CONST_01  H5  O2  C   C1  180.00   0.0  0
 FK2  Var_01    O   C   C1  C2  -12.00  30.0  3
 FK2  Var_02    C   C1  C2  O1  129.90  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-1  H5  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

