# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:22:51 2021
#   Inital geometry file: a 37 line input string
#   Ligand name: 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNCc1[nH]nnn1
#
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
 KHZ  KHZ  1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane  ligand  14  8  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KHZ
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
 KHZ  C1  C  CR5   0   0.459  -13.8183  2.3693  -0.3044
 KHZ  N   N  NH2   0  -0.667  -11.0228  2.2796  -0.8764
 KHZ  C   C  CH2   0  -0.380  -13.1495  1.2895  -1.0894
 KHZ  N1  N  NH1   0  -0.442  -11.7664  1.0724  -0.7149
 KHZ  N2  N  N     0  -0.361  -14.2302  2.3005   0.9405
 KHZ  N3  N  N     0  -0.090  -14.7078  3.5063   1.2470
 KHZ  N4  N  N     0  -0.123  -14.6108  4.3045   0.2568
 KHZ  N5  N  NR15  0  -0.389  -14.0568  3.6116  -0.7214
 KHZ  H1  H  HNH2  0   0.353  -10.5948  2.5305   0.0050
 KHZ  H2  H  HNH2  0   0.361  -10.2547  2.0673  -1.5004
 KHZ  H3  H  HCH2  0   0.251  -13.1955  1.5318  -2.1516
 KHZ  H4  H  HCH2  0   0.289  -13.6955  0.3560  -0.9465
 KHZ  H5  H  HNH1  0   0.366  -11.7314  0.7801   0.2528
 KHZ  H6  H  HNR5  0   0.374  -13.8607  4.0405  -1.6153

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
 KHZ  C   N1  single    1.449  0.020  1.449
 KHZ  C   C1  single    1.493  0.020  1.493
 KHZ  N5  C1  aromatic  1.332  0.020  1.332
 KHZ  N5  N4  aromatic  1.321  0.020  1.321
 KHZ  N   N1  single    1.427  0.020  1.427
 KHZ  C1  N2  aromatic  1.313  0.020  1.313
 KHZ  N4  N3  aromatic  1.276  0.020  1.276
 KHZ  N2  N3  aromatic  1.333  0.020  1.333
 KHZ  N   H1  single    0.890  0.020  1.040
 KHZ  N   H2  single    0.890  0.020  1.040
 KHZ  C   H3  single    0.970  0.020  1.090
 KHZ  C   H4  single    0.970  0.020  1.090
 KHZ  N1  H5  single    0.890  0.020  1.040
 KHZ  N5  H6  single    0.860  0.020  1.020

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
 KHZ  N5  C1  N2  106.83  3.000
 KHZ  N2  C1  C   126.94  3.000
 KHZ  N5  C1  C   126.17  3.000
 KHZ  H2  N   H1  105.56  3.000
 KHZ  H2  N   N1  106.73  3.000
 KHZ  H1  N   N1  109.37  3.000
 KHZ  H4  C   H3  107.25  3.000
 KHZ  H4  C   N1  108.40  3.000
 KHZ  H3  C   N1  108.98  3.000
 KHZ  H4  C   C1  109.01  3.000
 KHZ  H3  C   C1  109.42  3.000
 KHZ  N1  C   C1  113.58  3.000
 KHZ  H5  N1  C   108.88  3.000
 KHZ  H5  N1  N   109.55  3.000
 KHZ  C   N1  N   109.96  3.000
 KHZ  N3  N2  C1  106.44  3.000
 KHZ  N4  N3  N2  111.12  3.000
 KHZ  N5  N4  N3  106.18  3.000
 KHZ  H6  N5  N4  120.92  3.000
 KHZ  H6  N5  C1  129.64  3.000
 KHZ  N4  N5  C1  109.42  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
 KHZ  CONST_01  N3  N4  N5  C1    0.00   0.0  0
 KHZ  CONST_02  N4  N3  N2  C1    0.00   0.0  0
 KHZ  CONST_03  N4  N5  C1  N2    0.00   0.0  0
 KHZ  CONST_04  N5  N4  N3  N2    0.00   0.0  0
 KHZ  CONST_05  N5  C1  N2  N3    0.00   0.0  0
 KHZ  CONST_06  N4  N5  C1  C   180.00   0.0  0
 KHZ  CONST_07  N3  N2  C1  C   180.00   0.0  0
 KHZ  CONST_08  H6  N5  C1  N2  180.00   0.0  0
 KHZ  Var_01    N5  C1  C   N1  102.13  30.0  2
 KHZ  Var_02    N   N1  C   C1  -58.09  30.0  3
 KHZ  Var_03    H1  N   N1  C   122.67  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
 KHZ  plan-1  C1  0.020
 KHZ  plan-1  C   0.020
 KHZ  plan-1  N2  0.020
 KHZ  plan-1  N3  0.020
 KHZ  plan-1  N4  0.020
 KHZ  plan-1  N5  0.020
 KHZ  plan-1  H6  0.020

