# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 08:03:47 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: N-[(Z)-iminomethyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[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
 NIG  NIG  'N-[(Z)-iminomethyl]-L-glutamic acid'  ligand  20  12  .  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_NIG
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
 NIG  O1   O  O      0  -0.599  -2.5721   1.1312  -0.9022
 NIG  NF   N  N      0  -0.687  -2.8563  -2.0456   0.7158
 NIG  N    N  NH1    0  -0.576  -1.0634  -1.1236  -0.5521
 NIG  CA   C  CH1    0  -0.212  -0.7720   0.0410   0.2493
 NIG  CB   C  CH2    0  -0.436   0.6388   0.5402  -0.0711
 NIG  CG   C  CH2    0  -0.574   1.7258  -0.4622   0.2827
 NIG  CD   C  C      0   0.410   3.1699  -0.0149  -0.0004
 NIG  OE1  O  O      0  -0.610   3.3412   1.0499  -0.6264
 NIG  OE2  O  OC    -1  -0.634   4.0679  -0.7767   0.4180
 NIG  C    C  C      0   0.408  -1.8048   1.1869   0.0737
 NIG  O2   O  OC    -1  -0.619  -1.7454   2.0868   0.9364
 NIG  HNF  H  H      0   0.316  -2.6382  -1.3385   1.4127
 NIG  HF   H  H      0   0.230  -2.2571  -2.6678  -1.1185
 NIG  HN   H  HNH1   0   0.380  -0.7307  -1.1099  -1.5027
 NIG  HA   H  HCH1   0   0.217  -0.7801  -0.2592   1.3038
 NIG  HB1  H  HCH2   0   0.210   0.6937   0.7995  -1.1336
 NIG  HB2  H  HCH2   0   0.224   0.8007   1.4692   0.4768
 NIG  HG1  H  HCH2   0   0.214   1.6464  -0.7223   1.3444
 NIG  HG2  H  HCH2   0   0.224   1.5548  -1.4045  -0.2496
 NIG  CF   C  C1     0   0.113  -2.0984  -1.9547  -0.3098

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
 NIG  O1  C    deloc   1.243  0.020  1.243
 NIG  NF  CF   double  1.278  0.020  1.278
 NIG  NF  HNF  single  0.890  0.020  1.040
 NIG  CF  N    single  1.349  0.020  1.349
 NIG  CF  HF   single  0.930  0.020  1.080
 NIG  N   CA   single  1.443  0.020  1.443
 NIG  N   HN   single  0.890  0.020  1.040
 NIG  CA  CB   single  1.530  0.020  1.530
 NIG  CA  C    single  1.553  0.020  1.553
 NIG  CA  HA   single  0.970  0.020  1.090
 NIG  CB  CG   single  1.520  0.020  1.520
 NIG  CB  HB1  single  0.970  0.020  1.090
 NIG  CB  HB2  single  0.970  0.020  1.090
 NIG  CG  CD   single  1.538  0.020  1.538
 NIG  CG  HG1  single  0.970  0.020  1.090
 NIG  CG  HG2  single  0.970  0.020  1.090
 NIG  CD  OE1  deloc   1.247  0.020  1.247
 NIG  CD  OE2  deloc   1.250  0.020  1.250
 NIG  C   O2   deloc   1.248  0.020  1.248

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
 NIG  HNF  NF  CF   111.93  3.000
 NIG  HN   N   CA   116.51  3.000
 NIG  HN   N   CF   115.54  3.000
 NIG  CA   N   CF   123.51  3.000
 NIG  HA   CA  C    107.81  3.000
 NIG  HA   CA  CB   107.31  3.000
 NIG  C    CA  CB   110.41  3.000
 NIG  HA   CA  N    108.15  3.000
 NIG  C    CA  N    113.48  3.000
 NIG  CB   CA  N    109.46  3.000
 NIG  HB2  CB  HB1  106.16  3.000
 NIG  HB2  CB  CG   109.79  3.000
 NIG  HB1  CB  CG   110.24  3.000
 NIG  HB2  CB  CA   108.03  3.000
 NIG  HB1  CB  CA   109.06  3.000
 NIG  CG   CB  CA   113.28  3.000
 NIG  HG2  CG  HG1  104.79  3.000
 NIG  HG2  CG  CD   107.89  3.000
 NIG  HG1  CG  CD   108.38  3.000
 NIG  HG2  CG  CB   110.02  3.000
 NIG  HG1  CG  CB   109.28  3.000
 NIG  CD   CG  CB   115.89  3.000
 NIG  OE2  CD  OE1  126.15  3.000
 NIG  OE2  CD  CG   115.83  3.000
 NIG  OE1  CD  CG   118.02  3.000
 NIG  O2   C   CA   114.98  3.000
 NIG  O2   C   O1   127.20  3.000
 NIG  CA   C   O1   117.80  3.000
 NIG  HF   CF  N    112.42  3.000
 NIG  HF   CF  NF   117.55  3.000
 NIG  N    CF  NF   129.98  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
 NIG  CONST_01  CA   N   CF  NF     0.00   0.0  0
 NIG  CONST_02  HN   N   CF  NF   180.00   0.0  0
 NIG  CONST_03  HNF  NF  CF  N      0.00   0.0  0
 NIG  CONST_04  HF   CF  N   CA   180.00   0.0  0
 NIG  Var_01    CD   CG  CB  CA  -179.35  30.0  3
 NIG  Var_02    OE1  CD  CG  CB    -7.88  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
 NIG  chir_01  CA  N  CB  C  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
 NIG  plan-1  NF   0.020
 NIG  plan-1  N    0.020
 NIG  plan-1  CA   0.020
 NIG  plan-1  HNF  0.020
 NIG  plan-1  HF   0.020
 NIG  plan-1  HN   0.020
 NIG  plan-1  CF   0.020
 NIG  plan-2  CG   0.020
 NIG  plan-2  CD   0.020
 NIG  plan-2  OE1  0.020
 NIG  plan-2  OE2  0.020
 NIG  plan-3  O1   0.020
 NIG  plan-3  CA   0.020
 NIG  plan-3  C    0.020
 NIG  plan-3  O2   0.020

