# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:39:23 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  9  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 OK
;

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  OC    -1  -0.574  -2.1453  -0.6708  -0.0130
 65S  C02  C  C      0   0.338  -1.2545   0.1857  -0.0143
 65S  C03  C  C      0   0.177   0.2027  -0.3396   0.0185
 65S  C04  C  CH2    0  -0.094   1.2717   0.7246   0.0105
 65S  F05  F  F      0  -0.373   2.5261   0.1415   0.0424
 65S  O06  O  O      0  -0.379   0.4785  -1.5117   0.0491
 65S  O07  O  O      0  -0.578  -1.3457   1.4254  -0.0381
 65S  H2   H  HCH2   0   0.241   1.1872   1.3392  -0.8880
 65S  H3   H  HCH2   0   0.241   1.1601   1.3788   0.8776

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  1.508  0.020  1.508
 65S  C04  F05  single  1.384  0.020  1.384
 65S  O06  C03  double  1.205  0.020  1.205
 65S  C03  C02  single  1.549  0.020  1.549
 65S  C02  O07  deloc   1.243  0.020  1.243
 65S  C02  O01  deloc   1.236  0.020  1.236
 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  O07  C02  C03  114.04  3.000
 65S  O07  C02  O01  129.66  3.000
 65S  C03  C02  O01  116.30  3.000
 65S  O06  C03  C04  121.63  3.000
 65S  O06  C03  C02  123.08  3.000
 65S  C04  C03  C02  115.30  3.000
 65S  H3   C04  H2   107.96  3.000
 65S  H3   C04  F05  109.07  3.000
 65S  H2   C04  F05  109.05  3.000
 65S  H3   C04  C03  110.24  3.000
 65S  H2   C04  C03  110.29  3.000
 65S  F05  C04  C03  110.19  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  Var_01  C04  C03  C02  O01  179.76  30.0  2
 65S  Var_02  F05  C04  C03  C02  179.96  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
 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

