# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:57:46 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2
#
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
 BWZ  BWZ  '[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium'  ligand  24  15  .  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_BWZ
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
 BWZ  NAD  N  N     0  -0.176   3.4629  -0.5743   0.0879
 BWZ  NAB  N  NR15  0  -0.190   4.3235   0.4033   0.1275
 BWZ  NAA  N  N     0  -0.103   3.7952   1.5882   0.1146
 BWZ  NAC  N  N     0  -0.272   2.5172   1.4105   0.0654
 BWZ  CAE  C  CR5   0   0.280   2.3173   0.0800   0.0492
 BWZ  CAF  C  CR6   0  -0.003   1.0048  -0.5553  -0.0084
 BWZ  CAK  C  CR16  0  -0.293  -0.1393   0.2286  -0.0886
 BWZ  CAI  C  CR16  0  -0.220   0.8855  -1.9444   0.0097
 BWZ  CAG  C  CR16  0  -0.247  -0.3648  -2.5361  -0.0498
 BWZ  CAH  C  CR16  0  -0.297  -1.5080  -1.7555  -0.1211
 BWZ  CAJ  C  CR6   0  -0.035  -1.3949  -0.3679  -0.1341
 BWZ  CAL  C  C     0   0.588  -2.5719   0.5262  -0.2351
 BWZ  OAM  O  O     0  -0.296  -2.5241   1.6634  -0.6570
 BWZ  NAN  N  NC1   0  -0.548  -3.7620  -0.0205   0.1587
 BWZ  NAO  N  NT3   1  -0.627  -4.8711   0.8211   0.1452
 BWZ  HAB  H  HNR5  0   0.451   5.3248   0.2588   0.1596
 BWZ  HAK  H  HCR6  0   0.261  -0.0542   1.3068  -0.1073
 BWZ  HAI  H  HCR6  0   0.284   1.7688  -2.5663   0.0672
 BWZ  HAG  H  HCR6  0   0.265  -0.4518  -3.6136  -0.0481
 BWZ  HAH  H  HCR6  0   0.232  -2.4703  -2.2452  -0.1902
 BWZ  HAN  H  HNC1  0   0.468  -3.8414  -0.8102   0.7828
 BWZ  HAO  H  HNT3  0   0.488  -5.1888   1.0553   1.0890
 BWZ  HAP  H  HNT3  0   0.483  -4.6016   1.6970  -0.3221
 BWZ  HAQ  H  HNT3  0   0.509  -5.6498   0.4055  -0.3699

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
 BWZ  NAB  NAA  aromatic  1.297  0.020  1.297
 BWZ  NAB  NAD  aromatic  1.303  0.020  1.303
 BWZ  OAM  CAL  double    1.214  0.020  1.214
 BWZ  NAA  NAC  aromatic  1.291  0.020  1.291
 BWZ  NAD  CAE  aromatic  1.320  0.020  1.320
 BWZ  CAL  CAJ  single    1.482  0.020  1.482
 BWZ  CAL  NAN  single    1.368  0.020  1.368
 BWZ  CAK  CAJ  aromatic  1.391  0.020  1.391
 BWZ  CAK  CAF  aromatic  1.389  0.020  1.389
 BWZ  NAC  CAE  aromatic  1.346  0.020  1.346
 BWZ  CAE  CAF  single    1.459  0.020  1.459
 BWZ  NAO  NAN  single    1.392  0.020  1.392
 BWZ  CAJ  CAH  aromatic  1.392  0.020  1.392
 BWZ  CAF  CAI  aromatic  1.394  0.020  1.394
 BWZ  CAH  CAG  aromatic  1.386  0.020  1.386
 BWZ  CAI  CAG  aromatic  1.384  0.020  1.384
 BWZ  NAB  HAB  single    0.860  0.020  1.020
 BWZ  CAK  HAK  single    0.930  0.020  1.080
 BWZ  CAI  HAI  single    0.930  0.020  1.080
 BWZ  CAG  HAG  single    0.930  0.020  1.080
 BWZ  CAH  HAH  single    0.930  0.020  1.080
 BWZ  NAN  HAN  single    0.890  0.020  1.040
 BWZ  NAO  HAO  single    0.890  0.020  1.040
 BWZ  NAO  HAP  single    0.890  0.020  1.040
 BWZ  NAO  HAQ  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
 BWZ  CAE  NAD  NAB  101.66  3.000
 BWZ  HAB  NAB  NAA  122.24  3.000
 BWZ  HAB  NAB  NAD  123.17  3.000
 BWZ  NAA  NAB  NAD  114.58  3.000
 BWZ  NAC  NAA  NAB  106.13  3.000
 BWZ  CAE  NAC  NAA  106.47  3.000
 BWZ  CAF  CAE  NAC  124.37  3.000
 BWZ  CAF  CAE  NAD  124.47  3.000
 BWZ  NAC  CAE  NAD  111.16  3.000
 BWZ  CAI  CAF  CAK  119.50  3.000
 BWZ  CAI  CAF  CAE  120.67  3.000
 BWZ  CAK  CAF  CAE  119.82  3.000
 BWZ  HAK  CAK  CAJ  119.87  3.000
 BWZ  HAK  CAK  CAF  119.91  3.000
 BWZ  CAJ  CAK  CAF  120.22  3.000
 BWZ  HAI  CAI  CAG  119.60  3.000
 BWZ  HAI  CAI  CAF  120.24  3.000
 BWZ  CAG  CAI  CAF  120.16  3.000
 BWZ  HAG  CAG  CAH  119.67  3.000
 BWZ  HAG  CAG  CAI  119.91  3.000
 BWZ  CAH  CAG  CAI  120.42  3.000
 BWZ  HAH  CAH  CAJ  121.52  3.000
 BWZ  HAH  CAH  CAG  118.82  3.000
 BWZ  CAJ  CAH  CAG  119.65  3.000
 BWZ  CAL  CAJ  CAH  122.52  3.000
 BWZ  CAH  CAJ  CAK  120.04  3.000
 BWZ  CAL  CAJ  CAK  117.42  3.000
 BWZ  NAN  CAL  OAM  120.58  3.000
 BWZ  NAN  CAL  CAJ  115.50  3.000
 BWZ  OAM  CAL  CAJ  123.91  3.000
 BWZ  HAN  NAN  NAO  114.59  3.000
 BWZ  HAN  NAN  CAL  123.99  3.000
 BWZ  NAO  NAN  CAL  116.67  3.000
 BWZ  HAQ  NAO  HAP  108.47  3.000
 BWZ  HAQ  NAO  HAO  108.76  3.000
 BWZ  HAP  NAO  HAO  107.79  3.000
 BWZ  HAQ  NAO  NAN  111.47  3.000
 BWZ  HAP  NAO  NAN  108.08  3.000
 BWZ  HAO  NAO  NAN  112.14  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
 BWZ  CONST_01  NAC  NAA  NAB  NAD     0.00   0.0  0
 BWZ  CONST_02  NAA  NAC  CAE  NAD     0.00   0.0  0
 BWZ  CONST_03  CAK  CAF  CAE  NAD   180.00   0.0  0
 BWZ  CONST_04  CAI  CAF  CAE  NAD     0.00   0.0  0
 BWZ  CONST_05  CAE  NAC  NAA  NAB     0.00   0.0  0
 BWZ  CONST_06  NAC  CAE  NAD  NAB     0.00   0.0  0
 BWZ  CONST_07  CAF  CAE  NAD  NAB   180.00   0.0  0
 BWZ  CONST_08  CAE  NAD  NAB  NAA     0.00   0.0  0
 BWZ  CONST_09  CAF  CAE  NAC  NAA   180.00   0.0  0
 BWZ  CONST_10  CAK  CAF  CAE  NAC     0.00   0.0  0
 BWZ  CONST_11  CAI  CAF  CAE  NAC   180.00   0.0  0
 BWZ  CONST_12  CAJ  CAK  CAF  CAE   180.00   0.0  0
 BWZ  CONST_13  CAG  CAI  CAF  CAE   180.00   0.0  0
 BWZ  CONST_14  CAH  CAJ  CAK  CAF     0.00   0.0  0
 BWZ  CONST_15  CAH  CAG  CAI  CAF     0.00   0.0  0
 BWZ  CONST_16  CAG  CAH  CAJ  CAK     0.00   0.0  0
 BWZ  CONST_17  CAG  CAI  CAF  CAK     0.00   0.0  0
 BWZ  CONST_18  CAJ  CAK  CAF  CAI     0.00   0.0  0
 BWZ  CONST_19  CAJ  CAH  CAG  CAI     0.00   0.0  0
 BWZ  CONST_20  CAL  CAJ  CAK  CAF   180.00   0.0  0
 BWZ  CONST_21  CAL  CAJ  CAH  CAG   180.00   0.0  0
 BWZ  CONST_22  HAB  NAB  NAA  NAC   180.00   0.0  0
 BWZ  CONST_23  HAK  CAK  CAF  CAE     0.00   0.0  0
 BWZ  CONST_24  HAI  CAI  CAF  CAE     0.00   0.0  0
 BWZ  CONST_25  HAG  CAG  CAI  CAF   180.00   0.0  0
 BWZ  CONST_26  HAH  CAH  CAJ  CAK   180.00   0.0  0
 BWZ  CONST_27  NAO  NAN  CAL  CAJ   180.00   0.0  0
 BWZ  CONST_29  NAO  NAN  CAL  OAM     0.00   0.0  0
 BWZ  Var_01    OAM  CAL  CAJ  CAK    22.03  30.0  2
 BWZ  Var_02    HAO  NAO  NAN  CAL  -109.42  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
 BWZ  plan-1  NAD  0.020
 BWZ  plan-1  NAB  0.020
 BWZ  plan-1  NAA  0.020
 BWZ  plan-1  NAC  0.020
 BWZ  plan-1  CAE  0.020
 BWZ  plan-1  CAF  0.020
 BWZ  plan-1  HAB  0.020
 BWZ  plan-2  CAE  0.020
 BWZ  plan-2  CAF  0.020
 BWZ  plan-2  CAK  0.020
 BWZ  plan-2  CAI  0.020
 BWZ  plan-2  CAG  0.020
 BWZ  plan-2  CAH  0.020
 BWZ  plan-2  CAJ  0.020
 BWZ  plan-2  CAL  0.020
 BWZ  plan-2  HAK  0.020
 BWZ  plan-2  HAI  0.020
 BWZ  plan-2  HAG  0.020
 BWZ  plan-2  HAH  0.020
 BWZ  plan-3  CAJ  0.020
 BWZ  plan-3  CAL  0.020
 BWZ  plan-3  OAM  0.020
 BWZ  plan-3  NAN  0.020
 BWZ  plan-3  NAO  0.020
 BWZ  plan-3  HAN  0.020

