# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 03:17:08 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (2S)-2-amino-3-[1-(1H-tetrazol-5-yl)-1H-imidazol-4-yl]propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cn(cn1)c2[nH]nnn2)C=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
 NZH  NZH  (2S)-2-amino-3-[1-(1H-tetrazol-5-yl)-1H-imidazol-4-yl]propanal  L-peptide  24  15  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NZH
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
 NZH  N    N  NH2   0  -0.806  47.2472  8.1328  18.6940
 NZH  CA   C  CH1   0  -0.175  47.7743  8.0389  17.3474
 NZH  CB   C  CH2   0  -0.553  47.3808  6.6748  16.7460
 NZH  CG   C  CR5   0   0.149  47.9682  6.4415  15.4003
 NZH  ND1  N  N     0  -0.439  49.3218  6.2732  15.2171
 NZH  CE1  C  CR15  0   0.119  49.5030  6.1037  13.9468
 NZH  NE2  N  NR5   0  -0.533  48.3164  6.1558  13.2674
 NZH  CD2  C  CR15  0  -0.117  47.3263  6.3735  14.2053
 NZH  C    C  C1    0   0.188  47.1179  9.0994  16.5005
 NZH  O    O  O     0  -0.364  47.6511  9.6839  15.5929
 NZH  N1   N  NR15  0  -0.502  47.0872  6.2530  11.1962
 NZH  N2   N  N     0  -0.062  47.3584  5.9862   9.9235
 NZH  N3   N  N     0  -0.121  48.5661  5.5962   9.8835
 NZH  N4   N  N     0  -0.359  49.1172  5.5856  11.0980
 NZH  C1   C  CR5   0   0.804  48.1817  6.0004  11.9112
 NZH  H    H  HNH2  0   0.358  47.5673  7.3445  19.2426
 NZH  H2   H  HNH2  0   0.357  47.6091  8.9586  19.1546
 NZH  HA   H  HCH1  0   0.243  48.8637  8.1510  17.2708
 NZH  HB2  H  HCH2  0   0.265  46.2919  6.5945  16.7008
 NZH  HB3  H  HCH2  0   0.276  47.7250  5.8978  17.4351
 NZH  HE1  H  HCR5  0   0.307  50.4437  5.9441  13.4429
 NZH  HD2  H  HCR5  0   0.318  46.2823  6.4506  13.9518
 NZH  HC   H  H     0   0.185  46.0575  9.2783  16.7644
 NZH  HN1  H  HNR5  0   0.462  46.1758  6.5986  11.4693

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
 NZH  N    CA   single    1.458  0.019  1.458
 NZH  N    H    single    0.860  0.020  0.860
 NZH  N    H2   single    0.890  0.020  1.040
 NZH  CA   CB   single    1.530  0.020  1.530
 NZH  CA   C    single    1.525  0.021  1.525
 NZH  CA   HA   single    0.970  0.020  0.970
 NZH  CB   CG   single    1.487  0.020  1.487
 NZH  CB   HB2  single    0.970  0.020  1.090
 NZH  CB   HB3  single    0.970  0.020  1.090
 NZH  CG   ND1  aromatic  1.376  0.020  1.376
 NZH  CG   CD2  aromatic  1.358  0.020  1.358
 NZH  ND1  CE1  aromatic  1.294  0.020  1.294
 NZH  CE1  NE2  aromatic  1.368  0.020  1.368
 NZH  CE1  HE1  single    0.930  0.020  1.080
 NZH  NE2  CD2  aromatic  1.381  0.020  1.381
 NZH  NE2  C1   single    1.372  0.020  1.372
 NZH  CD2  HD2  single    0.930  0.020  1.080
 NZH  C    O    double    1.231  0.020  1.231
 NZH  C    HC   single    0.930  0.020  1.080
 NZH  N1   N2   aromatic  1.328  0.020  1.328
 NZH  N1   C1   aromatic  1.331  0.020  1.331
 NZH  N1   HN1  single    0.860  0.020  1.020
 NZH  N2   N3   aromatic  1.270  0.020  1.270
 NZH  N3   N4   aromatic  1.334  0.020  1.334
 NZH  N4   C1   aromatic  1.307  0.020  1.307

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
 NZH  H2   N    H    106.00  3.000
 NZH  H2   N    CA   110.22  3.000
 NZH  H    N    CA   114.00  3.000
 NZH  HA   CA   C    109.00  3.000
 NZH  HA   CA   CB   109.00  3.000
 NZH  C    CA   CB   110.10  1.900
 NZH  HA   CA   N    110.00  3.000
 NZH  C    CA   N    111.00  2.800
 NZH  CB   CA   N    110.50  1.700
 NZH  HB3  CB   HB2  106.70  3.000
 NZH  HB3  CB   CG   109.53  3.000
 NZH  HB2  CB   CG   110.16  3.000
 NZH  HB3  CB   CA   107.60  3.000
 NZH  HB2  CB   CA   109.60  3.000
 NZH  CG   CB   CA   113.02  3.000
 NZH  CD2  CG   ND1  109.97  3.000
 NZH  CD2  CG   CB   128.13  3.000
 NZH  ND1  CG   CB   121.89  3.000
 NZH  CE1  ND1  CG   106.52  3.000
 NZH  HE1  CE1  NE2  121.99  3.000
 NZH  HE1  CE1  ND1  126.85  3.000
 NZH  NE2  CE1  ND1  111.16  3.000
 NZH  C1   NE2  CD2  128.23  3.000
 NZH  C1   NE2  CE1  124.87  3.000
 NZH  CD2  NE2  CE1  106.89  3.000
 NZH  HD2  CD2  NE2  123.12  3.000
 NZH  HD2  CD2  CG   131.42  3.000
 NZH  NE2  CD2  CG   105.46  3.000
 NZH  HC   C    O    121.69  3.000
 NZH  HC   C    CA   113.38  3.000
 NZH  O    C    CA   120.80  1.700
 NZH  HN1  N1   C1   131.30  3.000
 NZH  HN1  N1   N2   120.72  3.000
 NZH  C1   N1   N2   107.97  3.000
 NZH  N3   N2   N1   106.62  3.000
 NZH  N4   N3   N2   111.52  3.000
 NZH  C1   N4   N3   105.56  3.000
 NZH  N4   C1   N1   108.33  3.000
 NZH  N4   C1   NE2  125.50  3.000
 NZH  N1   C1   NE2  126.17  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
 NZH  CONST_01  NE2  CE1  ND1  CG     0.00   0.0  0
 NZH  CONST_02  CE1  NE2  CD2  CG     0.00   0.0  0
 NZH  CONST_03  C1   NE2  CD2  CG   180.00   0.0  0
 NZH  CONST_04  NE2  CD2  CG   ND1    0.00   0.0  0
 NZH  CONST_05  CD2  NE2  CE1  ND1    0.00   0.0  0
 NZH  CONST_06  C1   NE2  CE1  ND1  180.00   0.0  0
 NZH  CONST_07  CD2  CG   ND1  CE1    0.00   0.0  0
 NZH  CONST_08  N1   C1   NE2  CE1  180.00   0.0  0
 NZH  CONST_09  N4   C1   NE2  CE1    0.00   0.0  0
 NZH  CONST_10  N2   N1   C1   NE2  180.00   0.0  0
 NZH  CONST_11  N3   N4   C1   NE2  180.00   0.0  0
 NZH  CONST_12  N1   C1   NE2  CD2    0.00   0.0  0
 NZH  CONST_13  N4   C1   NE2  CD2  180.00   0.0  0
 NZH  CONST_14  N4   N3   N2   N1     0.00   0.0  0
 NZH  CONST_15  N3   N4   C1   N1     0.00   0.0  0
 NZH  CONST_16  N4   C1   N1   N2     0.00   0.0  0
 NZH  CONST_17  C1   N4   N3   N2     0.00   0.0  0
 NZH  CONST_18  C1   N1   N2   N3     0.00   0.0  0
 NZH  CONST_19  CE1  ND1  CG   CB   180.00   0.0  0
 NZH  CONST_20  NE2  CD2  CG   CB   180.00   0.0  0
 NZH  CONST_21  HE1  CE1  ND1  CG   180.00   0.0  0
 NZH  CONST_22  HD2  CD2  CG   ND1  180.00   0.0  0
 NZH  CONST_23  HN1  N1   C1   NE2    0.00   0.0  0
 NZH  Var_01    ND1  CG   CB   CA    67.63  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
 NZH  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
 NZH  plan-1  CB   0.020
 NZH  plan-1  CG   0.020
 NZH  plan-1  ND1  0.020
 NZH  plan-1  CE1  0.020
 NZH  plan-1  NE2  0.020
 NZH  plan-1  CD2  0.020
 NZH  plan-1  C1   0.020
 NZH  plan-1  HE1  0.020
 NZH  plan-1  HD2  0.020
 NZH  plan-2  NE2  0.020
 NZH  plan-2  N1   0.020
 NZH  plan-2  N2   0.020
 NZH  plan-2  N3   0.020
 NZH  plan-2  N4   0.020
 NZH  plan-2  C1   0.020
 NZH  plan-2  HN1  0.020
 NZH  plan-3  CA   0.020
 NZH  plan-3  C    0.020
 NZH  plan-3  O    0.020
 NZH  plan-3  HC   0.020

