# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:11:56 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: [2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]NC(=O)Cc1n[nH]nn1
#
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
 I1L  I1L  '[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium'  ligand  17  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1L
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
 I1L  NAD  N  N     0  -0.304  -1.8330   0.1930  -1.0764
 I1L  NAB  N  NR15  0  -0.125  -2.8769  -0.2785  -0.4517
 I1L  NAA  N  N     0  -0.039  -2.7727  -0.2846   0.8414
 I1L  NAC  N  N     0  -0.330  -1.6067   0.2044   1.1093
 I1L  CAE  C  CR5   0   0.333  -1.0365   0.4930  -0.0718
 I1L  CAF  C  CH2   0  -0.691   0.3177   1.0731  -0.2220
 I1L  CAG  C  C     0   0.608   1.3808   0.0017  -0.1875
 I1L  OAI  O  O     0  -0.411   1.1744  -1.1819  -0.3124
 I1L  N    N  NC1   0  -0.555   2.6445   0.4977  -0.0499
 I1L  NAJ  N  NT3   1  -0.542   3.6872  -0.4166   0.0931
 I1L  HAB  H  HNR5  0   0.466  -3.7032  -0.6136  -0.9309
 I1L  HAF  H  HCH2  0   0.353   0.3973   1.5968  -1.1775
 I1L  HAG  H  HCH2  0   0.348   0.5003   1.8170   0.5556
 I1L  H    H  HNC1  0   0.417   2.8382   1.4038   0.3467
 I1L  HAJ  H  HNT3  0   0.481   3.6484  -0.9482   0.9687
 I1L  HAK  H  HNT3  0   0.491   3.7066  -1.0757  -0.6891
 I1L  HAL  H  HNT3  0   0.500   4.5771   0.0859   0.0746

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
 I1L  OAI  CAG  double    1.208  0.020  1.208
 I1L  CAF  CAG  single    1.510  0.020  1.510
 I1L  CAF  CAE  single    1.481  0.020  1.481
 I1L  CAG  N    single    1.365  0.020  1.365
 I1L  NAC  CAE  aromatic  1.343  0.020  1.343
 I1L  NAC  NAA  aromatic  1.292  0.020  1.292
 I1L  CAE  NAD  aromatic  1.317  0.020  1.317
 I1L  N    NAJ  single    1.394  0.020  1.394
 I1L  NAD  NAB  aromatic  1.305  0.020  1.305
 I1L  NAA  NAB  aromatic  1.297  0.020  1.297
 I1L  NAB  HAB  single    0.860  0.020  1.020
 I1L  CAF  HAF  single    0.970  0.020  1.090
 I1L  CAF  HAG  single    0.970  0.020  1.090
 I1L  N    H    single    0.860  0.020  1.020
 I1L  NAJ  HAJ  single    0.890  0.020  1.040
 I1L  NAJ  HAK  single    0.890  0.020  1.040
 I1L  NAJ  HAL  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
 I1L  CAE  NAD  NAB  101.60  3.000
 I1L  HAB  NAB  NAA  122.40  3.000
 I1L  HAB  NAB  NAD  123.10  3.000
 I1L  NAA  NAB  NAD  114.50  3.000
 I1L  NAC  NAA  NAB  106.10  3.000
 I1L  CAE  NAC  NAA  106.38  3.000
 I1L  CAF  CAE  NAC  124.17  3.000
 I1L  NAC  CAE  NAD  111.42  3.000
 I1L  CAF  CAE  NAD  124.41  3.000
 I1L  HAG  CAF  HAF  106.52  3.000
 I1L  HAG  CAF  CAG  110.46  3.000
 I1L  HAF  CAF  CAG  108.00  3.000
 I1L  HAG  CAF  CAE  110.35  3.000
 I1L  HAF  CAF  CAE  110.06  3.000
 I1L  CAG  CAF  CAE  111.32  3.000
 I1L  N    CAG  OAI  121.66  3.000
 I1L  N    CAG  CAF  113.36  3.000
 I1L  OAI  CAG  CAF  124.94  3.000
 I1L  H    N    NAJ  113.93  3.000
 I1L  H    N    CAG  122.99  3.000
 I1L  NAJ  N    CAG  117.68  3.000
 I1L  HAL  NAJ  HAK  106.64  3.000
 I1L  HAL  NAJ  HAJ  107.65  3.000
 I1L  HAK  NAJ  HAJ  108.65  3.000
 I1L  HAL  NAJ  N    109.08  3.000
 I1L  HAK  NAJ  N    111.00  3.000
 I1L  HAJ  NAJ  N    113.54  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
 I1L  CONST_01  NAA  NAC  CAE  NAD    0.00   0.0  0
 I1L  CONST_02  NAC  NAA  NAB  NAD    0.00   0.0  0
 I1L  CONST_03  NAC  CAE  NAD  NAB    0.00   0.0  0
 I1L  CONST_04  CAE  NAC  NAA  NAB    0.00   0.0  0
 I1L  CONST_05  CAE  NAD  NAB  NAA    0.00   0.0  0
 I1L  CONST_06  CAF  CAE  NAD  NAB  180.00   0.0  0
 I1L  CONST_07  CAF  CAE  NAC  NAA  180.00   0.0  0
 I1L  CONST_08  HAB  NAB  NAA  NAC  180.00   0.0  0
 I1L  CONST_09  NAJ  N    CAG  CAF  180.00   0.0  0
 I1L  CONST_10  NAJ  N    CAG  OAI    0.00   0.0  0
 I1L  Var_01    CAG  CAF  CAE  NAD  -95.70  30.0  2
 I1L  Var_02    OAI  CAG  CAF  CAE   14.94  30.0  3
 I1L  Var_03    HAJ  NAJ  N    CAG  -66.56  30.0  3

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
 I1L  plan-1  NAD  0.020
 I1L  plan-1  NAB  0.020
 I1L  plan-1  NAA  0.020
 I1L  plan-1  NAC  0.020
 I1L  plan-1  CAE  0.020
 I1L  plan-1  CAF  0.020
 I1L  plan-1  HAB  0.020
 I1L  plan-2  CAF  0.020
 I1L  plan-2  CAG  0.020
 I1L  plan-2  OAI  0.020
 I1L  plan-2  N    0.020
 I1L  plan-2  NAJ  0.020
 I1L  plan-2  H    0.020

