# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 13:36:45 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  16  9  .  2021-08-13  2021-08-13  
;
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   0.339  -0.1742  -0.0178  -1.3909
 LAF  C5    C  CH2   0  -0.092   0.8113   0.0478  -2.5338
 LAF  C3    C  CH2   0  -0.578   0.4546   0.0025  -0.0257
 LAF  C2    C  CH2   0  -0.580  -0.5590  -0.0205   1.1011
 LAF  C1    C  C     0   0.558   0.0894  -0.0194   2.4576
 LAF  O4    O  O     0  -0.388  -1.3623  -0.0817  -1.5854
 LAF  O1    O  O     0  -0.443   1.2774  -0.0414   2.6621
 LAF  OH1   O  OH1   0  -0.595  -0.8150   0.0034   3.4303
 LAF  F     F  F     0  -0.360   0.1555  -0.0241  -3.7410
 LAF  H5C1  H  HCH2  0   0.250   1.3734   0.9841  -2.4788
 LAF  H5C2  H  HCH2  0   0.248   1.5233  -0.7775  -2.4554
 LAF  H3C1  H  HCH2  0   0.288   1.0970   0.8864   0.0395
 LAF  H3C2  H  HCH2  0   0.290   1.1362  -0.8512   0.0426
 LAF  H2C1  H  HCH2  0   0.292  -1.1976  -0.9055   1.0341
 LAF  H2C2  H  HCH2  0   0.291  -1.2339   0.8369   1.0402
 LAF  H1    H  HOH1  0   0.480  -0.3742  -0.0027   4.2932

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  1.511  0.020  1.511
 LAF  C4   C3    single  1.503  0.020  1.503
 LAF  C4   O4    double  1.206  0.020  1.206
 LAF  C5   F     single  1.376  0.020  1.376
 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  1.503  0.020  1.503
 LAF  C2   H2C1  single  0.970  0.020  1.090
 LAF  C2   H2C2  single  0.970  0.020  1.090
 LAF  C1   O1    double  1.206  0.020  1.206
 LAF  C1   OH1   single  1.328  0.020  1.328
 LAF  OH1  H1    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
 LAF  O4    C4   C3    124.02  3.000
 LAF  O4    C4   C5    121.54  3.000
 LAF  C3    C4   C5    114.44  3.000
 LAF  H5C2  C5   H5C1  107.94  3.000
 LAF  H5C2  C5   F     109.52  3.000
 LAF  H5C1  C5   F     109.51  3.000
 LAF  H5C2  C5   C4    109.75  3.000
 LAF  H5C1  C5   C4    109.54  3.000
 LAF  F     C5   C4    110.53  3.000
 LAF  H3C2  C3   H3C1  105.10  3.000
 LAF  H3C2  C3   C2    110.99  3.000
 LAF  H3C1  C3   C2    111.13  3.000
 LAF  H3C2  C3   C4    107.86  3.000
 LAF  H3C1  C3   C4    108.09  3.000
 LAF  C2    C3   C4    113.28  3.000
 LAF  H2C2  C2   H2C1  105.71  3.000
 LAF  H2C2  C2   C1    108.42  3.000
 LAF  H2C1  C2   C1    107.92  3.000
 LAF  H2C2  C2   C3    111.08  3.000
 LAF  H2C1  C2   C3    110.94  3.000
 LAF  C1    C2   C3    112.48  3.000
 LAF  OH1   C1   O1    123.16  3.000
 LAF  OH1   C1   C2    111.54  3.000
 LAF  O1    C1   C2    125.31  3.000
 LAF  H1    OH1  C1    110.02  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  CONST_01  H1  OH1  C1  C2  180.00   0.0  0
 LAF  Var_01    C1  C2   C3  C4  179.19  30.0  3
 LAF  Var_02    C2  C3   C4  C5  178.19  30.0  3
 LAF  Var_03    F   C5   C4  C3  177.85  30.0  3
 LAF  Var_04    O1  C1   C2  C3   -2.27  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
 LAF  plan-2  H1   0.020

