# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:19:04 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  17  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  -0.786   1.9393   1.0346  -0.3737
 FKI  CA   C  CH1    0  -0.214   0.6196   0.5620  -0.0157
 FKI  C    C  C      0   0.246   0.6240   0.0386   1.4106
 FKI  O    O  O      0  -0.382   1.6556  -0.2586   1.9619
 FKI  CB   C  CH2    0  -0.582   0.0458  -0.5598  -0.9064
 FKI  CG   C  CH1    0   0.544  -0.0850  -0.1585  -2.3499
 FKI  F1   F  F      0  -0.348  -0.6563  -1.1729  -3.0653
 FKI  F2   F  F      0  -0.349  -0.9171   0.9179  -2.4823
 FKI  CD   C  C      0   0.347  -0.7443  -0.1150   2.1371
 FKI  OE1  O  OC    -1  -0.578  -0.7169  -0.7610   3.1922
 FKI  OE2  O  O      0  -0.573  -1.7091   0.4402   1.5840
 FKI  H2   H  HNH2   0   0.351   1.9338   1.4576  -1.2918
 FKI  H1   H  HNH2   0   0.344   2.6029   0.2708  -0.4028
 FKI  HA   H  HCH1   0   0.267  -0.0707   1.4074  -0.0491
 FKI  HB2  H  HCH2   0   0.261   0.7050  -1.4322  -0.8655
 FKI  HB1  H  HCH2   0   0.270  -0.9357  -0.8659  -0.5396
 FKI  HG   H  HCH1   0   0.184   0.8626   0.0910  -2.8292

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  1.447  0.020  1.447
 FKI  N   H2   single  0.890  0.020  1.040
 FKI  N   H1   single  0.890  0.020  1.040
 FKI  CA  C    single  1.519  0.020  1.519
 FKI  CA  CB   single  1.543  0.020  1.543
 FKI  CA  HA   single  0.970  0.020  1.090
 FKI  C   O    double  1.207  0.020  1.207
 FKI  C   CD   single  1.557  0.020  1.557
 FKI  CB  CG   single  1.504  0.020  1.504
 FKI  CB  HB2  single  0.970  0.020  1.090
 FKI  CB  HB1  single  0.970  0.020  1.090
 FKI  CG  F1   single  1.366  0.020  1.366
 FKI  CG  F2   single  1.367  0.020  1.367
 FKI  CG  HG   single  0.970  0.020  1.090
 FKI  CD  OE1  deloc   1.237  0.020  1.237
 FKI  CD  OE2  deloc   1.243  0.020  1.243

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   107.05  3.000
 FKI  H1   N   CA   111.02  3.000
 FKI  H2   N   CA   110.88  3.000
 FKI  HA   CA  CB   108.07  3.000
 FKI  HA   CA  C    107.30  3.000
 FKI  CB   CA  C    107.01  3.000
 FKI  HA   CA  N    108.43  3.000
 FKI  CB   CA  N    115.71  3.000
 FKI  C    CA  N    110.01  3.000
 FKI  CD   C   O    120.92  3.000
 FKI  CD   C   CA   118.00  3.000
 FKI  O    C   CA   121.08  3.000
 FKI  HB1  CB  HB2  107.79  3.000
 FKI  HB1  CB  CG   108.61  3.000
 FKI  HB2  CB  CG   107.52  3.000
 FKI  HB1  CB  CA   110.14  3.000
 FKI  HB2  CB  CA   109.51  3.000
 FKI  CG   CB  CA   113.10  3.000
 FKI  HG   CG  F2   107.83  3.000
 FKI  HG   CG  F1   107.63  3.000
 FKI  F2   CG  F1   106.22  3.000
 FKI  HG   CG  CB   114.03  3.000
 FKI  F2   CG  CB   110.85  3.000
 FKI  F1   CG  CB   109.92  3.000
 FKI  OE2  CD  OE1  129.03  3.000
 FKI  OE2  CD  C    115.50  3.000
 FKI  OE1  CD  C    115.46  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  Var_01  OE1  CD  C   CA   167.58  30.0  2
 FKI  Var_02  F1   CG  CB  CA  -177.12  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

