# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 22:28:32 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  22  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 OK
;

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  -0.426  -2.6353   1.1555  -0.9028
 NIG  NF    N  N     0  -0.661  -2.7990  -2.0759   0.7677
 NIG  N     N  NH1   0  -0.589  -1.0845  -1.1009  -0.5734
 NIG  CA    C  CH1   0  -0.226  -0.7886   0.0610   0.2112
 NIG  CB    C  CH2   0  -0.451   0.6177   0.5772  -0.1142
 NIG  CG    C  CH2   0  -0.576   1.6802  -0.4407   0.2669
 NIG  CD    C  C     0   0.553   3.0732   0.0137  -0.0684
 NIG  OE1   O  O     0  -0.443   3.3504   1.0352  -0.6458
 NIG  OE2   O  OH1   0  -0.596   3.9863  -0.8579   0.3463
 NIG  C     C  C     0   0.552  -1.8224   1.1601  -0.0167
 NIG  O2    O  OH1   0  -0.589  -1.7037   2.1297   0.8786
 NIG  HNF   H  H     0   0.326  -2.6019  -1.3539   1.4553
 NIG  HF    H  H     0   0.248  -2.2203  -2.7131  -1.0681
 NIG  HN    H  HNH1  0   0.401  -0.7664  -1.0975  -1.5297
 NIG  HA    H  HCH1  0   0.287  -0.8129  -0.2047   1.2737
 NIG  HB1   H  HCH2  0   0.257   0.6743   0.8100  -1.1806
 NIG  HB2   H  HCH2  0   0.271   0.7930   1.5091   0.4230
 NIG  HG1   H  HCH2  0   0.285   1.6326  -0.6570   1.3381
 NIG  HG2   H  HCH2  0   0.290   1.5061  -1.3972  -0.2344
 NIG  HOE2  H  HOH1  0   0.480   4.8732  -0.5458   0.1125
 NIG  HO2   H  HOH1  0   0.486  -2.3418   2.8368   0.6976
 NIG  CF    C  C1    0   0.120  -2.0760  -1.9807  -0.2760

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     double  1.202  0.020  1.202
 NIG  NF   CF    double  1.273  0.020  1.273
 NIG  NF   HNF   single  0.890  0.020  1.040
 NIG  CF   N     single  1.359  0.020  1.359
 NIG  CF   HF    single  0.930  0.020  1.080
 NIG  N    CA    single  1.433  0.020  1.433
 NIG  N    HN    single  0.890  0.020  1.040
 NIG  CA   CB    single  1.533  0.020  1.533
 NIG  CA   C     single  1.526  0.020  1.526
 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  1.503  0.020  1.503
 NIG  CG   HG1   single  0.970  0.020  1.090
 NIG  CG   HG2   single  0.970  0.020  1.090
 NIG  CD   OE1   double  1.206  0.020  1.206
 NIG  CD   OE2   single  1.329  0.020  1.329
 NIG  OE2  HOE2  single  0.850  0.020  0.980
 NIG  C    O2    single  1.325  0.020  1.325
 NIG  O2   HO2   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
 NIG  HNF   NF   CF   113.04  3.000
 NIG  HN    N    CA   116.85  3.000
 NIG  HN    N    CF   116.12  3.000
 NIG  CA    N    CF   123.77  3.000
 NIG  HA    CA   C    107.73  3.000
 NIG  HA    CA   CB   107.93  3.000
 NIG  C     CA   CB   110.32  3.000
 NIG  HA    CA   N    109.26  3.000
 NIG  C     CA   N    111.24  3.000
 NIG  CB    CA   N    110.26  3.000
 NIG  HB2   CB   HB1  106.88  3.000
 NIG  HB2   CB   CG   109.67  3.000
 NIG  HB1   CB   CG   110.55  3.000
 NIG  HB2   CB   CA   109.32  3.000
 NIG  HB1   CB   CA   109.05  3.000
 NIG  CG    CB   CA   111.26  3.000
 NIG  HG2   CG   HG1  105.60  3.000
 NIG  HG2   CG   CD   108.04  3.000
 NIG  HG1   CG   CD   108.57  3.000
 NIG  HG2   CG   CB   111.07  3.000
 NIG  HG1   CG   CB   110.34  3.000
 NIG  CD    CG   CB   112.92  3.000
 NIG  OE2   CD   OE1  123.18  3.000
 NIG  OE2   CD   CG   111.65  3.000
 NIG  OE1   CD   CG   125.17  3.000
 NIG  HOE2  OE2  CD   110.03  3.000
 NIG  O2    C    CA   111.43  3.000
 NIG  O2    C    O1   124.14  3.000
 NIG  CA    C    O1   124.42  3.000
 NIG  HO2   O2   C    110.40  3.000
 NIG  HF    CF   N    111.91  3.000
 NIG  HF    CF   NF   118.10  3.000
 NIG  N     CF   NF   129.97  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  HO2   O2   C   O1    0.00   0.0  0
 NIG  CONST_03  HN    N    CF  NF  180.00   0.0  0
 NIG  CONST_04  HNF   NF   CF  N     0.00   0.0  0
 NIG  CONST_05  HF    CF   N   CA  180.00   0.0  0
 NIG  CONST_06  HOE2  OE2  CD  CG  180.00   0.0  0
 NIG  Var_01    CD    CG   CB  CA  178.56  30.0  3
 NIG  Var_02    OE1   CD   CG  CB   -4.01  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-2  HOE2  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
 NIG  plan-3  HO2   0.020

