# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:53:06 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: (2E)-2-aminobut-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N/C(=C/C(O)=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
 2KZ  2KZ  '(2E)-2-aminobut-2-enedioic acid'  D-peptide  12  9  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2KZ
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
 2KZ  OD1  O  OC    -1  -0.625  2.1555  -52.1052  -19.2309
 2KZ  CG   C  C      0   0.373  1.8644  -53.3086  -19.3961
 2KZ  OD2  O  O      0  -0.624  0.7150  -53.7923  -19.4452
 2KZ  CB   C  C1     0  -0.462  3.0175  -54.2438  -19.7021
 2KZ  CA   C  C      0   0.099  3.7088  -55.0457  -18.8805
 2KZ  N    N  NH2    0  -0.845  4.7963  -55.8158  -19.3175
 2KZ  C    C  C      0   0.376  3.4168  -55.1858  -17.3874
 2KZ  O    O  O      0  -0.584  2.6175  -54.3825  -16.8750
 2KZ  OXT  O  OC    -1  -0.610  4.0106  -56.1215  -16.8061
 2KZ  H2   H  H      0   0.210  3.3103  -54.2458  -20.7535
 2KZ  H    H  HNH2   0   0.346  4.9241  -56.6257  -18.7297
 2KZ  H4   H  HNH2   0   0.344  4.7478  -56.0795  -20.2902

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
 2KZ  CB   CG   single  1.516  0.020  1.516
 2KZ  CB   CA   double  1.521  0.033  1.521
 2KZ  OD2  CG   deloc   1.248  0.020  1.248
 2KZ  CG   OD1  deloc   1.249  0.020  1.249
 2KZ  N    CA   single  1.458  0.019  1.458
 2KZ  CA   C    single  1.525  0.021  1.525
 2KZ  C    O    deloc   1.231  0.020  1.231
 2KZ  C    OXT  deloc   1.251  0.020  1.251
 2KZ  CB   H2   single  0.930  0.020  1.080
 2KZ  N    H    single  0.860  0.020  0.860
 2KZ  N    H4   single  0.890  0.020  1.040

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
 2KZ  CB   CG  OD2  116.97  3.000
 2KZ  OD2  CG  OD1  126.38  3.000
 2KZ  CB   CG  OD1  116.35  3.000
 2KZ  H2   CB  CA   116.82  3.000
 2KZ  H2   CB  CG   113.56  3.000
 2KZ  CA   CB  CG   129.62  3.000
 2KZ  C    CA  N    111.00  2.800
 2KZ  C    CA  CB   110.50  1.500
 2KZ  N    CA  CB   110.40  1.500
 2KZ  H4   N   H    110.98  3.000
 2KZ  H4   N   CA   113.99  3.000
 2KZ  H    N   CA   114.00  3.000
 2KZ  OXT  C   O    126.62  3.000
 2KZ  OXT  C   CA   120.80  1.700
 2KZ  O    C   CA   120.80  1.700

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
 2KZ  Var_01  N   CA  CB  CG   -177.26   0.0  2
 2KZ  Var_02  CA  CB  CG  OD1    97.68  30.0  2
 2KZ  Var_03  O   C   CA  CB    -10.03  30.0  2
 2KZ  Var_04  H   N   CA  CB   -154.49  30.0  2

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
 2KZ  plan-1  OD1  0.020
 2KZ  plan-1  CG   0.020
 2KZ  plan-1  OD2  0.020
 2KZ  plan-1  CB   0.020
 2KZ  plan-2  CA   0.020
 2KZ  plan-2  C    0.020
 2KZ  plan-2  O    0.020
 2KZ  plan-2  OXT  0.020
 2KZ  plan-3  CG   0.020
 2KZ  plan-3  CB   0.020
 2KZ  plan-3  CA   0.020
 2KZ  plan-3  N    0.020
 2KZ  plan-3  C    0.020
 2KZ  plan-3  H2   0.020

