# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:40:32 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: [3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]NC(=O)CCc1n[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
 BXE  BXE  '[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium'  ligand  20  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXE
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
 BXE  NAD  N  N     0  -0.263  -2.5997  -0.5173  -0.8692
 BXE  NAB  N  NR15  0  -0.224  -3.6134   0.2053  -0.4717
 BXE  NAA  N  N     0  -0.062  -3.3657   0.9594   0.5529
 BXE  NAC  N  N     0  -0.336  -2.1317   0.7397   0.8699
 BXE  CAE  C  CR5   0   0.390  -1.6662  -0.1685  -0.0068
 BXE  CAF  C  CH2   0  -0.511  -0.2841  -0.7135   0.0031
 BXE  CAG  C  CH2   0  -0.596   0.7521   0.4026  -0.0574
 BXE  CAH  C  C     0   0.601   2.1580  -0.1267  -0.0796
 BXE  OAI  O  O     0  -0.447   2.4773  -1.2635  -0.3551
 BXE  NAJ  N  NC1   0  -0.525   3.1003   0.8037   0.2512
 BXE  NAK  N  NT3   1  -0.590   4.4404   0.4730   0.0729
 BXE  HAB  H  HNR5  0   0.457  -4.5188   0.1832  -0.9223
 BXE  HAG  H  HCH2  0   0.284  -0.1411  -1.3041   0.9107
 BXE  HAF  H  HCH2  0   0.281  -0.1713  -1.3910  -0.8418
 BXE  HAI  H  HCH2  0   0.314   0.6174   1.0001  -0.9649
 BXE  HAH  H  HCH2  0   0.299   0.6324   1.0911   0.7812
 BXE  HAJ  H  HNC1  0   0.456   2.9127   1.7931   0.3207
 BXE  HAK  H  HNT3  0   0.484   4.5117  -0.5421  -0.0675
 BXE  HAL  H  HNT3  0   0.492   4.8488   0.9337  -0.7447
 BXE  HAM  H  HNT3  0   0.496   4.9936   0.7184   0.8961

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
 BXE  OAI  CAH  double    1.212  0.020  1.212
 BXE  CAG  CAH  single    1.502  0.020  1.502
 BXE  CAG  CAF  single    1.524  0.020  1.524
 BXE  CAH  NAJ  single    1.365  0.020  1.365
 BXE  NAJ  NAK  single    1.392  0.020  1.392
 BXE  NAD  NAB  aromatic  1.307  0.020  1.307
 BXE  NAD  CAE  aromatic  1.318  0.020  1.318
 BXE  NAB  NAA  aromatic  1.296  0.020  1.296
 BXE  CAE  CAF  single    1.486  0.020  1.486
 BXE  CAE  NAC  aromatic  1.345  0.020  1.345
 BXE  NAA  NAC  aromatic  1.293  0.020  1.293
 BXE  NAB  HAB  single    0.860  0.020  1.020
 BXE  CAF  HAG  single    0.970  0.020  1.090
 BXE  CAF  HAF  single    0.970  0.020  1.090
 BXE  CAG  HAI  single    0.970  0.020  1.090
 BXE  CAG  HAH  single    0.970  0.020  1.090
 BXE  NAJ  HAJ  single    0.890  0.020  1.040
 BXE  NAK  HAK  single    0.890  0.020  1.040
 BXE  NAK  HAL  single    0.890  0.020  1.040
 BXE  NAK  HAM  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
 BXE  CAE  NAD  NAB  101.77  3.000
 BXE  HAB  NAB  NAA  122.40  3.000
 BXE  HAB  NAB  NAD  123.14  3.000
 BXE  NAA  NAB  NAD  114.46  3.000
 BXE  NAC  NAA  NAB  106.10  3.000
 BXE  CAE  NAC  NAA  106.57  3.000
 BXE  CAF  CAE  NAC  124.41  3.000
 BXE  NAC  CAE  NAD  111.10  3.000
 BXE  CAF  CAE  NAD  124.49  3.000
 BXE  HAF  CAF  HAG  107.15  3.000
 BXE  HAF  CAF  CAG  110.76  3.000
 BXE  HAG  CAF  CAG  109.87  3.000
 BXE  HAF  CAF  CAE  108.63  3.000
 BXE  HAG  CAF  CAE  109.00  3.000
 BXE  CAG  CAF  CAE  111.32  3.000
 BXE  HAH  CAG  HAI  106.21  3.000
 BXE  HAH  CAG  CAH  109.64  3.000
 BXE  HAI  CAG  CAH  107.17  3.000
 BXE  HAH  CAG  CAF  110.90  3.000
 BXE  HAI  CAG  CAF  110.42  3.000
 BXE  CAH  CAG  CAF  112.26  3.000
 BXE  NAJ  CAH  OAI  120.82  3.000
 BXE  NAJ  CAH  CAG  113.72  3.000
 BXE  OAI  CAH  CAG  125.46  3.000
 BXE  HAJ  NAJ  NAK  114.88  3.000
 BXE  HAJ  NAJ  CAH  123.82  3.000
 BXE  NAK  NAJ  CAH  118.14  3.000
 BXE  HAM  NAK  HAL  108.63  3.000
 BXE  HAM  NAK  HAK  108.04  3.000
 BXE  HAL  NAK  HAK  107.93  3.000
 BXE  HAM  NAK  NAJ  111.16  3.000
 BXE  HAL  NAK  NAJ  112.31  3.000
 BXE  HAK  NAK  NAJ  108.62  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
 BXE  CONST_01  NAC  NAA  NAB  NAD     0.00   0.0  0
 BXE  CONST_02  NAA  NAC  CAE  NAD     0.00   0.0  0
 BXE  CONST_03  NAC  CAE  NAD  NAB     0.00   0.0  0
 BXE  CONST_04  CAE  NAC  NAA  NAB     0.00   0.0  0
 BXE  CONST_05  CAE  NAD  NAB  NAA     0.00   0.0  0
 BXE  CONST_06  CAF  CAE  NAD  NAB   180.00   0.0  0
 BXE  CONST_07  CAF  CAE  NAC  NAA   180.00   0.0  0
 BXE  CONST_08  HAB  NAB  NAA  NAC   180.00   0.0  0
 BXE  CONST_09  NAK  NAJ  CAH  CAG   180.00   0.0  0
 BXE  CONST_10  NAK  NAJ  CAH  OAI     0.00   0.0  0
 BXE  CONST_11  HAJ  NAJ  CAH  CAG     0.00   0.0  0
 BXE  Var_01    CAG  CAF  CAE  NAD   125.28  30.0  2
 BXE  Var_02    CAH  CAG  CAF  CAE  -178.72  30.0  1
 BXE  Var_03    OAI  CAH  CAG  CAF    17.68  30.0  3
 BXE  Var_04    HAK  NAK  NAJ  CAH   -14.41  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
 BXE  plan-1  NAD  0.020
 BXE  plan-1  NAB  0.020
 BXE  plan-1  NAA  0.020
 BXE  plan-1  NAC  0.020
 BXE  plan-1  CAE  0.020
 BXE  plan-1  CAF  0.020
 BXE  plan-1  HAB  0.020
 BXE  plan-2  CAG  0.020
 BXE  plan-2  CAH  0.020
 BXE  plan-2  OAI  0.020
 BXE  plan-2  NAJ  0.020
 BXE  plan-2  NAK  0.020
 BXE  plan-2  HAJ  0.020

