# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 12:08:53 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-fluoro-4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=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
 LAF  LAF  '5-fluoro-4-oxopentanoic acid'  ligand  15  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LAF
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
 LAF  C4    C  C      0   0.333  -0.1627  -0.0272  -1.3939
 LAF  C5    C  CH2    0  -0.093   0.8413  -0.0144  -2.5248
 LAF  C3    C  CH2    0  -0.569   0.4491  -0.0515  -0.0232
 LAF  C2    C  CH2    0  -0.584  -0.5454  -0.0178   1.1207
 LAF  C1    C  C      0   0.420   0.0937  -0.0359   2.5225
 LAF  O4    O  O      0  -0.397  -1.3494  -0.0192  -1.6150
 LAF  O1    O  O      0  -0.606   1.3377  -0.0324   2.5966
 LAF  OH1   O  OC    -1  -0.629  -0.7075  -0.0489   3.4795
 LAF  F     F  F      0  -0.363   0.2041  -0.0362  -3.7458
 LAF  H5C1  H  HCH2   0   0.245   1.4593   0.8846  -2.4546
 LAF  H5C2  H  HCH2   0   0.244   1.5002  -0.8826  -2.4438
 LAF  H3C1  H  HCH2   0   0.265   1.1540   0.7834   0.0473
 LAF  H3C2  H  HCH2   0   0.267   1.0800  -0.9456   0.0371
 LAF  H2C1  H  HCH2   0   0.233  -1.2352  -0.8634   1.0458
 LAF  H2C2  H  HCH2   0   0.234  -1.1752   0.8742   1.0453

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
 LAF  C4  C5    single  1.512  0.020  1.512
 LAF  C4  C3    single  1.501  0.020  1.501
 LAF  C4  O4    double  1.207  0.020  1.207
 LAF  C5  F     single  1.377  0.020  1.377
 LAF  C5  H5C1  single  0.970  0.020  1.090
 LAF  C5  H5C2  single  0.970  0.020  1.090
 LAF  C3  C2    single  1.516  0.020  1.516
 LAF  C3  H3C1  single  0.970  0.020  1.090
 LAF  C3  H3C2  single  0.970  0.020  1.090
 LAF  C2  C1    single  1.541  0.020  1.541
 LAF  C2  H2C1  single  0.970  0.020  1.090
 LAF  C2  H2C2  single  0.970  0.020  1.090
 LAF  C1  O1    deloc   1.246  0.020  1.246
 LAF  C1  OH1   deloc   1.248  0.020  1.248

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
 LAF  O4    C4  C3    124.61  3.000
 LAF  O4    C4  C5    121.04  3.000
 LAF  C3    C4  C5    114.35  3.000
 LAF  H5C2  C5  H5C1  107.92  3.000
 LAF  H5C2  C5  F     109.40  3.000
 LAF  H5C1  C5  F     109.36  3.000
 LAF  H5C2  C5  C4    109.76  3.000
 LAF  H5C1  C5  C4    109.52  3.000
 LAF  F     C5  C4    110.83  3.000
 LAF  H3C2  C3  H3C1  104.36  3.000
 LAF  H3C2  C3  C2    110.75  3.000
 LAF  H3C1  C3  C2    110.90  3.000
 LAF  H3C2  C3  C4    107.34  3.000
 LAF  H3C1  C3  C4    107.99  3.000
 LAF  C2    C3  C4    114.91  3.000
 LAF  H2C2  C2  H2C1  105.21  3.000
 LAF  H2C2  C2  C1    108.11  3.000
 LAF  H2C1  C2  C1    108.34  3.000
 LAF  H2C2  C2  C3    110.10  3.000
 LAF  H2C1  C2  C3    110.17  3.000
 LAF  C1    C2  C3    114.46  3.000
 LAF  OH1   C1  O1    126.53  3.000
 LAF  OH1   C1  C2    115.56  3.000
 LAF  O1    C1  C2    117.91  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
 LAF  Var_01  C1  C2  C3  C4  -179.71  30.0  3
 LAF  Var_02  C2  C3  C4  C5   178.05  30.0  3
 LAF  Var_03  F   C5  C4  C3   178.05  30.0  3
 LAF  Var_04  O1  C1  C2  C3     2.25  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
 LAF  plan-1  C4   0.020
 LAF  plan-1  C5   0.020
 LAF  plan-1  C3   0.020
 LAF  plan-1  O4   0.020
 LAF  plan-2  C2   0.020
 LAF  plan-2  C1   0.020
 LAF  plan-2  O1   0.020
 LAF  plan-2  OH1  0.020

