# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 18:59:23 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  19  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 OK
;

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   0.547   1.4665  -1.0087  -0.0090
 NFQ  N     N  NH1   0  -0.590   0.3126   1.0547  -0.6293
 NFQ  O1    O  OH1   0  -0.591   1.5723  -1.8849   0.9806
 NFQ  O2    O  O     0  -0.430   2.2345  -0.9357  -0.9309
 NFQ  CA    C  CH1   0  -0.180   0.2279  -0.1353   0.1602
 NFQ  CB    C  CH2   0  -0.608  -1.0176  -0.9311  -0.2153
 NFQ  CF    C  C1    0   0.115   1.1981   2.0306  -0.3066
 NFQ  NF    N  N     0  -0.651   1.8800   2.0038   0.7677
 NFQ  CG    C  C     0   0.564  -2.2872  -0.2185   0.1782
 NFQ  OD1   O  O     0  -0.434  -2.3687   0.6175   1.0408
 NFQ  OD2   O  OH1   0  -0.590  -3.3255  -0.6572  -0.5204
 NFQ  HN    H  HNH1  0   0.397   0.0125   1.0074  -1.5893
 NFQ  HO1   H  HOH1  0   0.485   2.3391  -2.4615   0.8424
 NFQ  HA    H  HCH1  0   0.292   0.1673   0.1477   1.2134
 NFQ  HB    H  HCH2  0   0.292  -1.0279  -1.1570  -1.2842
 NFQ  HBA   H  HCH2  0   0.319  -1.0209  -1.8966   0.2986
 NFQ  HF    H  H     0   0.242   1.2337   2.8275  -1.0499
 NFQ  HNF   H  H     0   0.338   2.4423   2.8425   0.8373
 NFQ  HOD2  H  HOH1  0   0.483  -4.1373  -0.2215  -0.2197

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  1.525  0.020  1.525
 NFQ  O2   C     double  1.202  0.020  1.202
 NFQ  C    O1    single  1.326  0.020  1.326
 NFQ  CF   N     single  1.357  0.020  1.357
 NFQ  CA   N     single  1.431  0.020  1.431
 NFQ  N    HN    single  0.890  0.020  1.040
 NFQ  O1   HO1   single  0.850  0.020  0.980
 NFQ  CB   CA    single  1.525  0.020  1.525
 NFQ  CA   HA    single  0.970  0.020  1.090
 NFQ  CG   CB    single  1.508  0.020  1.508
 NFQ  CB   HB    single  0.970  0.020  1.090
 NFQ  CB   HBA   single  0.970  0.020  1.090
 NFQ  CF   NF    double  1.273  0.020  1.273
 NFQ  CF   HF    single  0.930  0.020  1.080
 NFQ  NF   HNF   single  0.890  0.020  1.040
 NFQ  OD1  CG    double  1.204  0.020  1.204
 NFQ  OD2  CG    single  1.326  0.020  1.326
 NFQ  OD2  HOD2  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
 NFQ  CA    C    O2   124.69  3.000
 NFQ  O2    C    O1   124.16  3.000
 NFQ  CA    C    O1   111.13  3.000
 NFQ  HN    N    CF   117.07  3.000
 NFQ  HN    N    CA   117.99  3.000
 NFQ  CF    N    CA   120.38  3.000
 NFQ  HO1   O1   C    110.47  3.000
 NFQ  HA    CA   CB   109.10  3.000
 NFQ  HA    CA   N    108.66  3.000
 NFQ  CB    CA   N    110.28  3.000
 NFQ  HA    CA   C    107.48  3.000
 NFQ  CB    CA   C    109.70  3.000
 NFQ  N     CA   C    111.54  3.000
 NFQ  HBA   CB   HB   106.08  3.000
 NFQ  HBA   CB   CG   106.97  3.000
 NFQ  HB    CB   CG   110.19  3.000
 NFQ  HBA   CB   CA   110.33  3.000
 NFQ  HB    CB   CA   110.88  3.000
 NFQ  CG    CB   CA   112.13  3.000
 NFQ  HF    CF   NF   124.99  3.000
 NFQ  HF    CF   N    112.63  3.000
 NFQ  NF    CF   N    122.37  3.000
 NFQ  HNF   NF   CF   109.76  3.000
 NFQ  OD2   CG   OD1  123.65  3.000
 NFQ  OD2   CG   CB   111.43  3.000
 NFQ  OD1   CG   CB   124.89  3.000
 NFQ  HOD2  OD2  CG   110.10  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  HO1   O1   C   O2    0.00   0.0  0
 NFQ  CONST_04  HF    CF   N   CA  180.00   0.0  0
 NFQ  CONST_05  HOD2  OD2  CG  CB  180.00   0.0  0
 NFQ  Var_01    OD1   CG   CB  CA  -23.09  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-2  HO1   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
 NFQ  plan-3  HOD2  0.020

