# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:33:29 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (3S)-3-amino-5,5-difluoro-2-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(F)F)C(=O)C(O)=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
 FKI  FKI  '(3S)-3-amino-5,5-difluoro-2-oxopentanoic acid'  ligand  18  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FKI
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
 FKI  N    N  NH2   0  -0.782   1.9753   0.9703  -0.3939
 FKI  CA   C  CH1   0  -0.232   0.6568   0.5252  -0.0136
 FKI  C    C  C     0   0.308   0.6899   0.0205   1.4121
 FKI  O    O  O     0  -0.326   1.6929  -0.3108   1.9799
 FKI  CB   C  CH2   0  -0.590   0.0515  -0.5949  -0.8872
 FKI  CG   C  CH1   0   0.548  -0.0975  -0.1810  -2.3274
 FKI  F1   F  F     0  -0.344  -0.6774  -1.1902  -3.0387
 FKI  F2   F  F     0  -0.347  -0.9310   0.8957  -2.4340
 FKI  CD   C  C     0   0.481  -0.6622  -0.0600   2.1402
 FKI  OE1  O  OH1   0  -0.567  -0.5522  -0.6833   3.2902
 FKI  OE2  O  O     0  -0.401  -1.6698   0.4162   1.6895
 FKI  H2   H  HNH2  0   0.364   1.9359   1.5121  -1.2461
 FKI  H1   H  HNH2  0   0.354   2.5948   0.1886  -0.5667
 FKI  HA   H  HCH1  0   0.293  -0.0151   1.3868  -0.0402
 FKI  HB2  H  HCH2  0   0.277   0.7062  -1.4704  -0.8573
 FKI  HB1  H  HCH2  0   0.278  -0.9274  -0.9039  -0.5142
 FKI  HG   H  HCH1  0   0.191   0.8448   0.0739  -2.8138
 FKI  HE1  H  HOH1  0   0.495  -1.4101  -0.7172   3.7423

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
 FKI  N    CA   single  1.443  0.020  1.443
 FKI  N    H2   single  0.890  0.020  1.040
 FKI  N    H1   single  0.890  0.020  1.040
 FKI  CA   C    single  1.513  0.020  1.513
 FKI  CA   CB   single  1.544  0.020  1.544
 FKI  CA   HA   single  0.970  0.020  1.090
 FKI  C    O    double  1.199  0.020  1.199
 FKI  C    CD   single  1.538  0.020  1.538
 FKI  CB   CG   single  1.506  0.020  1.506
 FKI  CB   HB2  single  0.970  0.020  1.090
 FKI  CB   HB1  single  0.970  0.020  1.090
 FKI  CG   F1   single  1.364  0.020  1.364
 FKI  CG   F2   single  1.366  0.020  1.366
 FKI  CG   HG   single  0.970  0.020  1.090
 FKI  CD   OE1  single  1.313  0.020  1.313
 FKI  CD   OE2  double  1.202  0.020  1.202
 FKI  OE1  HE1  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
 FKI  H1   N    H2   107.09  3.000
 FKI  H1   N    CA   111.47  3.000
 FKI  H2   N    CA   110.61  3.000
 FKI  HA   CA   CB   108.48  3.000
 FKI  HA   CA   C    107.42  3.000
 FKI  CB   CA   C    107.45  3.000
 FKI  HA   CA   N    108.19  3.000
 FKI  CB   CA   N    115.65  3.000
 FKI  C    CA   N    109.35  3.000
 FKI  CD   C    O    119.78  3.000
 FKI  CD   C    CA   116.39  3.000
 FKI  O    C    CA   123.83  3.000
 FKI  HB1  CB   HB2  107.50  3.000
 FKI  HB1  CB   CG   108.41  3.000
 FKI  HB2  CB   CG   107.78  3.000
 FKI  HB1  CB   CA   111.31  3.000
 FKI  HB2  CB   CA   109.30  3.000
 FKI  CG   CB   CA   112.37  3.000
 FKI  HG   CG   F2   107.95  3.000
 FKI  HG   CG   F1   107.92  3.000
 FKI  F2   CG   F1   106.44  3.000
 FKI  HG   CG   CB   113.91  3.000
 FKI  F2   CG   CB   110.59  3.000
 FKI  F1   CG   CB   109.72  3.000
 FKI  OE2  CD   OE1  125.93  3.000
 FKI  OE2  CD   C    122.60  3.000
 FKI  OE1  CD   C    111.47  3.000
 FKI  HE1  OE1  CD   110.53  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
 FKI  CONST_01  HE1  OE1  CD  C    180.00   0.0  0
 FKI  Var_01    OE1  CD   C   CA   170.94  30.0  2
 FKI  Var_02    F1   CG   CB  CA  -177.93  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FKI  chir_01  CA  N  C  CB  positiv

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
 FKI  plan-1  CA   0.020
 FKI  plan-1  C    0.020
 FKI  plan-1  O    0.020
 FKI  plan-1  CD   0.020
 FKI  plan-2  C    0.020
 FKI  plan-2  CD   0.020
 FKI  plan-2  OE1  0.020
 FKI  plan-2  OE2  0.020
 FKI  plan-2  HE1  0.020

