# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:27:02 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: N-[(E)-iminomethyl]-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H](NC=N)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
 NFQ  NFQ  'N-[(E)-iminomethyl]-L-aspartic acid'  ligand  17  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NFQ
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
 NFQ  C    C  C      0   0.405   1.5217  -0.9977   0.0766
 NFQ  N    N  NH1    0  -0.578   0.3298   1.0903  -0.6063
 NFQ  O1   O  OC    -1  -0.628   1.6665  -1.8342   0.9936
 NFQ  O2   O  O      0  -0.608   2.2556  -0.8435  -0.9157
 NFQ  CA   C  CH1    0  -0.166   0.2580  -0.1109   0.1889
 NFQ  CB   C  CH2    0  -0.587  -0.9780  -0.9072  -0.2168
 NFQ  CF   C  C1     0   0.106   1.1713   2.0971  -0.3044
 NFQ  NF   N  N      0  -0.674   1.8039   2.1867   0.8034
 NFQ  CG   C  C      0   0.407  -2.3018  -0.1640   0.0362
 NFQ  OD1  O  O      0  -0.616  -2.4352   0.3757   1.1531
 NFQ  OD2  O  OC    -1  -0.622  -3.1501  -0.1829  -0.8799
 NFQ  HN   H  HNH1   0   0.373   0.0607   1.0143  -1.5729
 NFQ  HA   H  HCH1   0   0.214   0.1398   0.1849   1.2326
 NFQ  HB   H  HCH2   0   0.202  -0.9003  -1.2053  -1.2678
 NFQ  HBA  H  HCH2   0   0.234  -0.9855  -1.8326   0.3672
 NFQ  HF   H  H      0   0.218   1.2253   2.8470  -1.0967
 NFQ  HNF  H  H      0   0.321   2.3296   3.0520   0.8142

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
 NFQ  CA   C    single  1.548  0.020  1.548
 NFQ  O2   C    deloc   1.244  0.020  1.244
 NFQ  C    O1   deloc   1.250  0.020  1.250
 NFQ  CF   N    single  1.347  0.020  1.347
 NFQ  CA   N    single  1.442  0.020  1.442
 NFQ  N    HN   single  0.890  0.020  1.040
 NFQ  CB   CA   single  1.525  0.020  1.525
 NFQ  CA   HA   single  0.970  0.020  1.090
 NFQ  CG   CB   single  1.539  0.020  1.539
 NFQ  CB   HB   single  0.970  0.020  1.090
 NFQ  CB   HBA  single  0.970  0.020  1.090
 NFQ  CF   NF   double  1.279  0.020  1.279
 NFQ  CF   HF   single  0.930  0.020  1.080
 NFQ  NF   HNF  single  0.890  0.020  1.040
 NFQ  OD1  CG   deloc   1.248  0.020  1.248
 NFQ  OD2  CG   deloc   1.249  0.020  1.249

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
 NFQ  CA   C   O2   117.95  3.000
 NFQ  O2   C   O1   126.87  3.000
 NFQ  CA   C   O1   115.14  3.000
 NFQ  HN   N   CF   116.04  3.000
 NFQ  HN   N   CA   116.96  3.000
 NFQ  CF   N   CA   122.02  3.000
 NFQ  HA   CA  CB   107.95  3.000
 NFQ  HA   CA  N    107.87  3.000
 NFQ  CB   CA  N    109.18  3.000
 NFQ  HA   CA  C    108.25  3.000
 NFQ  CB   CA  C    110.07  3.000
 NFQ  N    CA  C    113.35  3.000
 NFQ  HBA  CB  HB   106.41  3.000
 NFQ  HBA  CB  CG   108.35  3.000
 NFQ  HB   CB  CG   110.50  3.000
 NFQ  HBA  CB  CA   107.76  3.000
 NFQ  HB   CB  CA   109.87  3.000
 NFQ  CG   CB  CA   113.65  3.000
 NFQ  HF   CF  NF   123.77  3.000
 NFQ  HF   CF  N    112.43  3.000
 NFQ  NF   CF  N    123.76  3.000
 NFQ  HNF  NF  CF   109.02  3.000
 NFQ  OD2  CG  OD1  126.21  3.000
 NFQ  OD2  CG  CB   117.16  3.000
 NFQ  OD1  CG  CB   116.61  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
 NFQ  CONST_01  NF   CF  N   CA    0.00   0.0  0
 NFQ  CONST_02  HNF  NF  CF  N   180.00   0.0  0
 NFQ  CONST_03  HF   CF  N   CA  180.00   0.0  0
 NFQ  CONST_04  HN   N   CF  NF  180.00   0.0  0
 NFQ  Var_01    OD1  CG  CB  CA  -47.14  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
 NFQ  chir_01  CA  C  N  CB  negativ

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
 NFQ  plan-1  N    0.020
 NFQ  plan-1  CA   0.020
 NFQ  plan-1  CF   0.020
 NFQ  plan-1  NF   0.020
 NFQ  plan-1  HN   0.020
 NFQ  plan-1  HF   0.020
 NFQ  plan-1  HNF  0.020
 NFQ  plan-2  C    0.020
 NFQ  plan-2  O1   0.020
 NFQ  plan-2  O2   0.020
 NFQ  plan-2  CA   0.020
 NFQ  plan-3  CB   0.020
 NFQ  plan-3  CG   0.020
 NFQ  plan-3  OD1  0.020
 NFQ  plan-3  OD2  0.020

