# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:49:59 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: [4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]NC(=O)CCCc1n[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
 BX5  BX5  '[4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium'  ligand  23  12  .  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_BX5
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
 BX5  NAD  N  N     0  -0.264   3.1183   0.0955  -1.0037
 BX5  NAB  N  NR15  0  -0.224   4.1000  -0.4538  -0.3385
 BX5  NAA  N  N     0  -0.066   3.9315  -0.4757   0.9466
 BX5  NAC  N  N     0  -0.333   2.7855   0.0810   1.1673
 BX5  CAE  C  CR5   0   0.377   2.2898   0.4309  -0.0342
 BX5  CAF  C  CH2   0  -0.507   0.9688   1.0782  -0.2344
 BX5  CAG  C  CH2   0  -0.430  -0.1807   0.0769  -0.1105
 BX5  CAH  C  CH2   0  -0.589  -1.5218   0.7732  -0.2892
 BX5  CAI  C  C     0   0.596  -2.6855  -0.1671  -0.1601
 BX5  OAJ  O  O     0  -0.451  -2.6470  -1.3651  -0.3495
 BX5  NAK  N  NC1   0  -0.526  -3.8519   0.4380   0.2088
 BX5  NAL  N  NT3   1  -0.589  -5.0145  -0.3262   0.2026
 BX5  HAB  H  HNR5  0   0.456   4.9288  -0.8269  -0.7823
 BX5  HAF  H  HCH2  0   0.267   0.8488   1.8707   0.5069
 BX5  HAG  H  HCH2  0   0.268   0.9505   1.5502  -1.2181
 BX5  HAI  H  HCH2  0   0.253  -0.0621  -0.7075  -0.8593
 BX5  HAH  H  HCH2  0   0.253  -0.1407  -0.4051   0.8685
 BX5  HAJ  H  HCH2  0   0.283  -1.6295   1.5918   0.4268
 BX5  HAK  H  HCH2  0   0.302  -1.5843   1.2290  -1.2835
 BX5  HAO  H  HNC1  0   0.456  -3.9921   1.4370   0.2342
 BX5  HAL  H  HNT3  0   0.492  -5.6467  -0.0665  -0.5585
 BX5  HAM  H  HNT3  0   0.482  -4.7492  -1.3109   0.0744
 BX5  HAN  H  HNT3  0   0.495  -5.5182  -0.2471   1.0881

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
 BX5  OAJ  CAI  double    1.213  0.020  1.213
 BX5  CAH  CAI  single    1.502  0.020  1.502
 BX5  CAH  CAG  single    1.522  0.020  1.522
 BX5  CAI  NAK  single    1.365  0.020  1.365
 BX5  NAB  NAD  aromatic  1.307  0.020  1.307
 BX5  NAB  NAA  aromatic  1.296  0.020  1.296
 BX5  NAK  NAL  single    1.391  0.020  1.391
 BX5  NAD  CAE  aromatic  1.319  0.020  1.319
 BX5  NAA  NAC  aromatic  1.293  0.020  1.293
 BX5  CAE  NAC  aromatic  1.346  0.020  1.346
 BX5  CAE  CAF  single    1.485  0.020  1.485
 BX5  CAG  CAF  single    1.529  0.020  1.529
 BX5  NAB  HAB  single    0.860  0.020  1.020
 BX5  CAF  HAF  single    0.970  0.020  1.090
 BX5  CAF  HAG  single    0.970  0.020  1.090
 BX5  CAG  HAI  single    0.970  0.020  1.090
 BX5  CAG  HAH  single    0.970  0.020  1.090
 BX5  CAH  HAJ  single    0.970  0.020  1.090
 BX5  CAH  HAK  single    0.970  0.020  1.090
 BX5  NAK  HAO  single    0.860  0.020  1.020
 BX5  NAL  HAL  single    0.890  0.020  1.040
 BX5  NAL  HAM  single    0.890  0.020  1.040
 BX5  NAL  HAN  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
 BX5  CAE  NAD  NAB  101.81  3.000
 BX5  HAB  NAB  NAA  122.37  3.000
 BX5  HAB  NAB  NAD  123.17  3.000
 BX5  NAA  NAB  NAD  114.46  3.000
 BX5  NAC  NAA  NAB  106.09  3.000
 BX5  CAE  NAC  NAA  106.62  3.000
 BX5  CAF  CAE  NAC  124.15  3.000
 BX5  CAF  CAE  NAD  124.81  3.000
 BX5  NAC  CAE  NAD  111.02  3.000
 BX5  HAG  CAF  HAF  107.23  3.000
 BX5  HAG  CAF  CAG  110.10  3.000
 BX5  HAF  CAF  CAG  109.73  3.000
 BX5  HAG  CAF  CAE  108.97  3.000
 BX5  HAF  CAF  CAE  108.82  3.000
 BX5  CAG  CAF  CAE  111.87  3.000
 BX5  HAH  CAG  HAI  107.09  3.000
 BX5  HAH  CAG  CAH  109.85  3.000
 BX5  HAI  CAG  CAH  110.14  3.000
 BX5  HAH  CAG  CAF  109.52  3.000
 BX5  HAI  CAG  CAF  109.48  3.000
 BX5  CAH  CAG  CAF  110.69  3.000
 BX5  HAK  CAH  HAJ  106.10  3.000
 BX5  HAK  CAH  CAI  107.12  3.000
 BX5  HAJ  CAH  CAI  109.66  3.000
 BX5  HAK  CAH  CAG  110.32  3.000
 BX5  HAJ  CAH  CAG  110.65  3.000
 BX5  CAI  CAH  CAG  112.73  3.000
 BX5  NAK  CAI  OAJ  120.46  3.000
 BX5  NAK  CAI  CAH  114.07  3.000
 BX5  OAJ  CAI  CAH  125.47  3.000
 BX5  HAO  NAK  NAL  115.33  3.000
 BX5  HAO  NAK  CAI  124.37  3.000
 BX5  NAL  NAK  CAI  117.99  3.000
 BX5  HAN  NAL  HAM  108.03  3.000
 BX5  HAN  NAL  HAL  108.69  3.000
 BX5  HAM  NAL  HAL  108.05  3.000
 BX5  HAN  NAL  NAK  111.44  3.000
 BX5  HAM  NAL  NAK  108.13  3.000
 BX5  HAL  NAL  NAK  112.35  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
 BX5  CONST_01  NAC  NAA  NAB  NAD     0.00   0.0  0
 BX5  CONST_02  NAA  NAC  CAE  NAD     0.00   0.0  0
 BX5  CONST_03  NAC  CAE  NAD  NAB     0.00   0.0  0
 BX5  CONST_04  CAE  NAC  NAA  NAB     0.00   0.0  0
 BX5  CONST_05  CAE  NAD  NAB  NAA     0.00   0.0  0
 BX5  CONST_06  CAF  CAE  NAD  NAB   180.00   0.0  0
 BX5  CONST_07  CAF  CAE  NAC  NAA   180.00   0.0  0
 BX5  CONST_08  HAB  NAB  NAA  NAC   180.00   0.0  0
 BX5  CONST_09  NAL  NAK  CAI  CAH   180.00   0.0  0
 BX5  CONST_10  NAL  NAK  CAI  OAJ     0.00   0.0  0
 BX5  CONST_11  HAO  NAK  CAI  CAH     0.00   0.0  0
 BX5  Var_01    CAG  CAF  CAE  NAD   101.55  30.0  2
 BX5  Var_02    CAH  CAG  CAF  CAE   178.73  30.0  2
 BX5  Var_03    CAI  CAH  CAG  CAF  -179.33  30.0  2
 BX5  Var_04    OAJ  CAI  CAH  CAG   -24.13  30.0  3
 BX5  Var_05    HAL  NAL  NAK  CAI  -108.64  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
 BX5  plan-1  NAD  0.020
 BX5  plan-1  NAB  0.020
 BX5  plan-1  NAA  0.020
 BX5  plan-1  NAC  0.020
 BX5  plan-1  CAE  0.020
 BX5  plan-1  CAF  0.020
 BX5  plan-1  HAB  0.020
 BX5  plan-2  CAH  0.020
 BX5  plan-2  CAI  0.020
 BX5  plan-2  OAJ  0.020
 BX5  plan-2  NAK  0.020
 BX5  plan-2  NAL  0.020
 BX5  plan-2  HAO  0.020

