# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:54:14 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 3-fluoro-2-oxopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)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
 65S  65S  '3-fluoro-2-oxopropanoic acid'  ligand  10  7  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_65S
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
 65S  O01  O  OH1   0  -0.564  -2.0923  -0.7409   0.0075
 65S  C02  C  C     0   0.472  -1.2139   0.2313   0.0265
 65S  C03  C  C     0   0.233   0.2239  -0.2936  -0.0018
 65S  C04  C  CH2   0  -0.090   1.2730   0.7836   0.0131
 65S  F05  F  F     0  -0.355   2.5184   0.2041  -0.0198
 65S  O06  O  O     0  -0.323   0.4656  -1.4659  -0.0316
 65S  O07  O  O     0  -0.400  -1.4491   1.4095   0.0625
 65S  H1   H  HOH1  0   0.498  -2.9959  -0.3869   0.0261
 65S  H2   H  HCH2  0   0.265   1.1500   1.4400  -0.8517
 65S  H3   H  HCH2  0   0.265   1.1740   1.3906   0.9166

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
 65S  C04  C03  single  1.504  0.020  1.504
 65S  C04  F05  single  1.374  0.020  1.374
 65S  O06  C03  double  1.197  0.020  1.197
 65S  C03  C02  single  1.531  0.020  1.531
 65S  C02  O07  double  1.202  0.020  1.202
 65S  C02  O01  single  1.310  0.020  1.310
 65S  O01  H1   single  0.850  0.020  0.980
 65S  C04  H2   single  0.970  0.020  1.090
 65S  C04  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
 65S  H1   O01  C02  110.68  3.000
 65S  O07  C02  C03  121.36  3.000
 65S  O07  C02  O01  126.62  3.000
 65S  C03  C02  O01  112.02  3.000
 65S  O06  C03  C04  124.11  3.000
 65S  O06  C03  C02  121.72  3.000
 65S  C04  C03  C02  114.17  3.000
 65S  H3   C04  H2   108.09  3.000
 65S  H3   C04  F05  109.64  3.000
 65S  H2   C04  F05  109.66  3.000
 65S  H3   C04  C03  110.05  3.000
 65S  H2   C04  C03  110.12  3.000
 65S  F05  C04  C03  109.27  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
 65S  CONST_01  H1   O01  C02  C03   180.00   0.0  0
 65S  Var_01    C04  C03  C02  O01   179.77  30.0  2
 65S  Var_02    F05  C04  C03  C02  -179.76  30.0  2

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
 65S  plan-1  C02  0.020
 65S  plan-1  C03  0.020
 65S  plan-1  C04  0.020
 65S  plan-1  O06  0.020
 65S  plan-2  O01  0.020
 65S  plan-2  C02  0.020
 65S  plan-2  C03  0.020
 65S  plan-2  O07  0.020
 65S  plan-2  H1   0.020

