# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:56:52 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-[(3S)-3-amino-3-carboxypropyl]triaza-1,2-dien-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN=[N+]=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
 AZH  AZH  1-[(3S)-3-amino-3-carboxypropyl]triaza-1,2-dien-2-ium  L-peptide  18  10  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_AZH
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
 AZH  N     N  NH2    0  -0.792  -19.6030  41.8398  4.7898
 AZH  CA    C  CH1    0  -0.205  -18.8548  40.8057  4.1003
 AZH  CB    C  CH2    0  -0.467  -17.6257  40.2690  4.8578
 AZH  CG    C  CH2    0  -0.359  -16.6230  41.3140  5.3053
 AZH  ND    N  N      0  -0.119  -16.1332  42.0699  4.1221
 AZH  NE    N  N      1   0.533  -15.0546  42.1237  3.7248
 AZH  NZ    N  N      0  -0.342  -13.9799  42.3765  3.3308
 AZH  C     C  C      0   0.409  -19.7600  39.5801  3.8188
 AZH  O     O  O      0  -0.602  -19.5538  38.9690  2.7544
 AZH  OX0   O  OC    -1  -0.602  -20.5802  39.2925  4.7123
 AZH  HN1   H  HNH2   0   0.332  -19.9417  41.4830  5.6739
 AZH  HN2   H  HNH2   0   0.339  -19.0345  42.6540  4.9829
 AZH  HA    H  HCH1   0   0.218  -18.5178  41.2167  3.1436
 AZH  HB1C  H  HCH2   0   0.266  -17.9559  39.7822  5.7806
 AZH  HB2C  H  HCH2   0   0.260  -17.1128  39.5101  4.2628
 AZH  HG1C  H  HCH2   0   0.317  -17.0809  42.0770  5.9334
 AZH  HG2C  H  HCH2   0   0.324  -15.7678  40.8829  5.8225
 AZH  HZ    H  H      0   0.491  -13.6091  41.7357  2.6190

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
 AZH  N   CA    single  1.458  0.019  1.458
 AZH  CA  CB    single  1.521  0.033  1.521
 AZH  CA  C     single  1.525  0.021  1.525
 AZH  CB  CG    single  1.516  0.020  1.516
 AZH  CG  ND    single  1.487  0.020  1.487
 AZH  ND  NE    double  1.151  0.020  1.151
 AZH  NE  NZ    double  1.172  0.020  1.172
 AZH  C   O     deloc   1.231  0.020  1.231
 AZH  C   OX0   deloc   1.247  0.020  1.247
 AZH  N   HN1   single  0.890  0.020  1.040
 AZH  N   HN2   single  0.890  0.020  1.040
 AZH  CA  HA    single  0.970  0.020  0.970
 AZH  CB  HB1C  single  0.970  0.020  1.090
 AZH  CB  HB2C  single  0.970  0.020  1.090
 AZH  CG  HG1C  single  0.970  0.020  1.090
 AZH  CG  HG2C  single  0.970  0.020  1.090
 AZH  NZ  HZ    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
 AZH  HN2   N   HN1   107.76  3.000
 AZH  HN2   N   CA    112.00  3.000
 AZH  HN1   N   CA    109.67  3.000
 AZH  HA    CA  C     109.00  3.000
 AZH  HA    CA  CB    109.00  3.000
 AZH  C     CA  CB    110.50  1.500
 AZH  HA    CA  N     110.00  3.000
 AZH  C     CA  N     111.00  2.800
 AZH  CB    CA  N     110.40  1.500
 AZH  HB2C  CB  HB1C  106.98  3.000
 AZH  HB2C  CB  CG    109.22  3.000
 AZH  HB1C  CB  CG    104.91  3.000
 AZH  HB2C  CB  CA    110.43  3.000
 AZH  HB1C  CB  CA    109.20  3.000
 AZH  CG    CB  CA    115.65  3.000
 AZH  HG2C  CG  HG1C  109.50  3.000
 AZH  HG2C  CG  ND    108.69  3.000
 AZH  HG1C  CG  ND    103.95  3.000
 AZH  HG2C  CG  CB    112.77  3.000
 AZH  HG1C  CG  CB    112.04  3.000
 AZH  ND    CG  CB    109.48  3.000
 AZH  NE    ND  CG    127.39  3.000
 AZH  NZ    NE  ND    170.22  3.000
 AZH  HZ    NZ  NE    115.42  3.000
 AZH  OX0   C   O     127.50  3.000
 AZH  OX0   C   CA    115.89  3.000
 AZH  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
 AZH  Var_01  ND  CG  CB  CA  -58.04  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
 AZH  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
 AZH  plan-1  CA   0.020
 AZH  plan-1  C    0.020
 AZH  plan-1  O    0.020
 AZH  plan-1  OX0  0.020
 AZH  plan-2  CG   0.020
 AZH  plan-2  ND   0.020
 AZH  plan-2  NE   0.020
 AZH  plan-2  NZ   0.020
 AZH  plan-2  HZ   0.020

