# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 22:08:14 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: (2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)c1ccccc1NC=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
 NFK  NFK  '(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid'  ligand  28  17  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NFK
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
 NFK  O    O  O      0  -0.601   4.9561   0.2264   0.7452
 NFK  C    C  C      0   0.391   4.0980   0.1930  -0.1564
 NFK  OXT  O  OC    -1  -0.619   4.1917   0.7001  -1.2942
 NFK  CA   C  CH1    0  -0.222   2.7725  -0.5610   0.1384
 NFK  N    N  NH2    0  -0.786   2.6686  -1.1643   1.4569
 NFK  CB   C  CH2    0  -0.584   1.5965   0.3851  -0.0740
 NFK  CG   C  C      0   0.446   0.2545  -0.2990  -0.1732
 NFK  OD1  O  O      0  -0.431   0.1911  -1.4982  -0.3900
 NFK  CD2  C  CR6    0  -0.101  -0.9768   0.5286  -0.0431
 NFK  CAJ  C  CR16   0  -0.305  -0.8546   1.9211   0.0011
 NFK  CAH  C  CR16   0  -0.253  -1.9517   2.7521   0.1113
 NFK  CAG  C  CR16   0  -0.240  -3.2151   2.1847   0.1902
 NFK  CAI  C  CR16   0  -0.315  -3.3812   0.8121   0.1465
 NFK  CAO  C  CR6    0   0.370  -2.2766  -0.0359   0.0194
 NFK  NAL  N  NH1    0  -0.724  -2.4208  -1.4163  -0.0504
 NFK  CAF  C  C1     0   0.247  -3.5242  -2.1844   0.1001
 NFK  OAB  O  O      0  -0.458  -4.6564  -1.8160   0.3371
 NFK  H2   H  HCH1   0   0.229   2.7040  -1.3653  -0.6012
 NFK  H3   H  HNH2   0   0.337   3.3451  -1.9145   1.5289
 NFK  H4   H  HNH2   0   0.324   2.9818  -0.4814   2.1379
 NFK  H6   H  HCH2   0   0.259   1.5781   1.1227   0.7338
 NFK  H7   H  HCH2   0   0.284   1.7418   0.9571  -0.9955
 NFK  H8   H  HCR6   0   0.275   0.1246   2.3731  -0.0624
 NFK  H9   H  HCR6   0   0.264  -1.8230   3.8252   0.1369
 NFK  H10  H  HCR6   0   0.270  -4.0893   2.8159   0.2826
 NFK  H11  H  HCR6   0   0.289  -4.3749   0.4006   0.2040
 NFK  H12  H  HNH1   0   0.433  -1.5535  -1.9126  -0.2348
 NFK  H13  H  H      0   0.221  -3.2672  -3.2460  -0.0208

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
 NFK  O    C    deloc     1.245  0.020  1.245
 NFK  C    OXT  deloc     1.249  0.020  1.249
 NFK  C    CA   single    1.553  0.020  1.553
 NFK  OD1  CG   double    1.220  0.020  1.220
 NFK  CA   CB   single    1.524  0.020  1.524
 NFK  CA   N    single    1.454  0.020  1.454
 NFK  CG   CB   single    1.510  0.020  1.510
 NFK  CG   CD2  single    1.489  0.020  1.489
 NFK  CD2  CAJ  aromatic  1.399  0.020  1.399
 NFK  CD2  CAO  aromatic  1.418  0.020  1.418
 NFK  CAJ  CAH  aromatic  1.381  0.020  1.381
 NFK  NAL  CAO  single    1.390  0.020  1.390
 NFK  NAL  CAF  single    1.353  0.020  1.353
 NFK  CAO  CAI  aromatic  1.398  0.020  1.398
 NFK  CAH  CAG  aromatic  1.387  0.020  1.387
 NFK  CAI  CAG  aromatic  1.383  0.020  1.383
 NFK  CAF  OAB  double    1.214  0.020  1.214
 NFK  CA   H2   single    0.970  0.020  1.090
 NFK  N    H3   single    0.890  0.020  1.040
 NFK  N    H4   single    0.890  0.020  1.040
 NFK  CB   H6   single    0.970  0.020  1.090
 NFK  CB   H7   single    0.970  0.020  1.090
 NFK  CAJ  H8   single    0.930  0.020  1.080
 NFK  CAH  H9   single    0.930  0.020  1.080
 NFK  CAG  H10  single    0.930  0.020  1.080
 NFK  CAI  H11  single    0.930  0.020  1.080
 NFK  NAL  H12  single    0.860  0.020  1.020
 NFK  CAF  H13  single    0.930  0.020  1.080

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
 NFK  CA   C    OXT  115.72  3.000
 NFK  CA   C    O    117.62  3.000
 NFK  OXT  C    O    126.65  3.000
 NFK  H2   CA   CB   108.28  3.000
 NFK  H2   CA   N    107.66  3.000
 NFK  CB   CA   N    109.20  3.000
 NFK  H2   CA   C    106.36  3.000
 NFK  N    CA   C    115.76  3.000
 NFK  CB   CA   C    109.31  3.000
 NFK  H4   N    H3   104.18  3.000
 NFK  H4   N    CA   107.91  3.000
 NFK  H3   N    CA   108.92  3.000
 NFK  H7   CB   H6   105.76  3.000
 NFK  H7   CB   CG   107.43  3.000
 NFK  H6   CB   CG   109.82  3.000
 NFK  H7   CB   CA   109.84  3.000
 NFK  H6   CB   CA   109.18  3.000
 NFK  CG   CB   CA   114.44  3.000
 NFK  CD2  CG   OD1  121.24  3.000
 NFK  CD2  CG   CB   118.51  3.000
 NFK  OD1  CG   CB   120.21  3.000
 NFK  CAO  CD2  CAJ  118.35  3.000
 NFK  CAO  CD2  CG   122.70  3.000
 NFK  CAJ  CD2  CG   118.94  3.000
 NFK  H8   CAJ  CAH  118.23  3.000
 NFK  H8   CAJ  CD2  119.60  3.000
 NFK  CAH  CAJ  CD2  122.17  3.000
 NFK  H9   CAH  CAG  120.87  3.000
 NFK  H9   CAH  CAJ  120.31  3.000
 NFK  CAG  CAH  CAJ  118.82  3.000
 NFK  H10  CAG  CAI  118.97  3.000
 NFK  H10  CAG  CAH  120.13  3.000
 NFK  CAI  CAG  CAH  120.89  3.000
 NFK  H11  CAI  CAO  120.13  3.000
 NFK  H11  CAI  CAG  119.22  3.000
 NFK  CAO  CAI  CAG  120.64  3.000
 NFK  NAL  CAO  CAI  121.67  3.000
 NFK  CAI  CAO  CD2  119.11  3.000
 NFK  NAL  CAO  CD2  119.22  3.000
 NFK  H12  NAL  CAF  116.04  3.000
 NFK  H12  NAL  CAO  113.94  3.000
 NFK  CAF  NAL  CAO  130.02  3.000
 NFK  H13  CAF  OAB  122.19  3.000
 NFK  H13  CAF  NAL  110.21  3.000
 NFK  OAB  CAF  NAL  127.60  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
 NFK  CONST_01  CAG  CAH  CAJ  CD2    0.00   0.0  0
 NFK  CONST_02  CAG  CAI  CAO  CD2    0.00   0.0  0
 NFK  CONST_03  CAI  CAO  CD2  CAJ    0.00   0.0  0
 NFK  CONST_04  CAI  CAG  CAH  CAJ    0.00   0.0  0
 NFK  CONST_05  CAO  CD2  CAJ  CAH    0.00   0.0  0
 NFK  CONST_06  CAO  CAI  CAG  CAH    0.00   0.0  0
 NFK  CONST_07  CAH  CAJ  CD2  CG   180.00   0.0  0
 NFK  CONST_08  CAI  CAO  CD2  CG   180.00   0.0  0
 NFK  CONST_09  NAL  CAO  CD2  CAJ  180.00   0.0  0
 NFK  CONST_10  NAL  CAO  CAI  CAG  180.00   0.0  0
 NFK  CONST_11  H9   CAH  CAJ  CD2  180.00   0.0  0
 NFK  CONST_12  H11  CAI  CAO  CD2  180.00   0.0  0
 NFK  CONST_13  H10  CAG  CAH  CAJ  180.00   0.0  0
 NFK  CONST_14  H8   CAJ  CAH  CAG  180.00   0.0  0
 NFK  CONST_15  CAF  NAL  CAO  CD2  180.00   0.0  0
 NFK  CONST_16  CAF  NAL  CAO  CAI    0.00   0.0  0
 NFK  CONST_17  H12  NAL  CAO  CD2    0.00   0.0  0
 NFK  CONST_18  OAB  CAF  NAL  CAO    0.00   0.0  0
 NFK  CONST_19  H13  CAF  NAL  CAO  180.00   0.0  0
 NFK  Var_01    CAJ  CD2  CG   CB     7.75  30.0  2
 NFK  Var_02    CD2  CG   CB   CA   165.13  30.0  2

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
 NFK  chir_01  CA  C  CB  N  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
 NFK  plan-1  CG   0.020
 NFK  plan-1  CD2  0.020
 NFK  plan-1  CAJ  0.020
 NFK  plan-1  CAH  0.020
 NFK  plan-1  CAG  0.020
 NFK  plan-1  CAI  0.020
 NFK  plan-1  CAO  0.020
 NFK  plan-1  NAL  0.020
 NFK  plan-1  H8   0.020
 NFK  plan-1  H9   0.020
 NFK  plan-1  H10  0.020
 NFK  plan-1  H11  0.020
 NFK  plan-2  CAO  0.020
 NFK  plan-2  NAL  0.020
 NFK  plan-2  CAF  0.020
 NFK  plan-2  OAB  0.020
 NFK  plan-2  H12  0.020
 NFK  plan-2  H13  0.020
 NFK  plan-3  CB   0.020
 NFK  plan-3  CG   0.020
 NFK  plan-3  OD1  0.020
 NFK  plan-3  CD2  0.020
 NFK  plan-4  O    0.020
 NFK  plan-4  C    0.020
 NFK  plan-4  OXT  0.020
 NFK  plan-4  CA   0.020

