# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:30:35 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [[4-(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)c1ccc(cc1)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
 BWT  BWT  '[[4-(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_BWT
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
 BWT  NAB  N  N     0  -0.258   3.4111   0.9791   0.1591
 BWT  NAA  N  NR15  0  -0.221   4.5830   0.4110   0.1511
 BWT  NAC  N  N     0  -0.051   4.5556  -0.8811   0.0284
 BWT  NAE  N  N     0  -0.332   3.3098  -1.2074  -0.0510
 BWT  CAD  C  CR5   0   0.373   2.6089  -0.0614   0.0297
 BWT  CAF  C  CR6   0   0.052   1.1534   0.0186  -0.0203
 BWT  CAK  C  CR16  0  -0.262   0.3960  -1.1440  -0.1417
 BWT  CAI  C  CR16  0  -0.256  -0.9846  -1.0748  -0.1907
 BWT  CAJ  C  CR16  0  -0.269   0.5095   1.2535   0.0462
 BWT  CAH  C  CR16  0  -0.237  -0.8691   1.3232  -0.0101
 BWT  CAG  C  CR6   0  -0.048  -1.6274   0.1595  -0.1203
 BWT  CAL  C  C     0   0.568  -3.1004   0.3000  -0.1923
 BWT  OAM  O  O     0  -0.431  -3.6679   1.3250  -0.5047
 BWT  NAN  N  NC1   0  -0.542  -3.8116  -0.8390   0.0814
 BWT  NAO  N  NT3   1  -0.590  -5.2003  -0.7262   0.1216
 BWT  HAA  H  HNR5  0   0.462   5.4488   0.9287   0.2359
 BWT  HAK  H  HCR6  0   0.274   0.8824  -2.1077  -0.2064
 BWT  HAI  H  HCR6  0   0.277  -1.5423  -1.9941  -0.3119
 BWT  HAJ  H  HCR6  0   0.273   1.0857   2.1640   0.1407
 BWT  HAH  H  HCR6  0   0.277  -1.3562   2.2875   0.0404
 BWT  HAN  H  HNC1  0   0.458  -3.4540  -1.5801   0.6666
 BWT  HAQ  H  HNT3  0   0.491  -5.5507  -0.3937   1.0254
 BWT  HAZ  H  HNT3  0   0.489  -5.5185  -0.0709  -0.5987
 BWT  HAP  H  HNT3  0   0.502  -5.6267  -1.6337  -0.0758

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
 BWT  OAM  CAL  double    1.213  0.020  1.213
 BWT  CAJ  CAH  aromatic  1.382  0.020  1.382
 BWT  CAJ  CAF  aromatic  1.394  0.020  1.394
 BWT  CAH  CAG  aromatic  1.393  0.020  1.393
 BWT  NAC  NAA  aromatic  1.298  0.020  1.298
 BWT  NAC  NAE  aromatic  1.290  0.020  1.290
 BWT  NAA  NAB  aromatic  1.302  0.020  1.302
 BWT  NAE  CAD  aromatic  1.346  0.020  1.346
 BWT  NAB  CAD  aromatic  1.320  0.020  1.320
 BWT  CAD  CAF  single    1.459  0.020  1.459
 BWT  CAL  CAG  single    1.482  0.020  1.482
 BWT  CAL  NAN  single    1.370  0.020  1.370
 BWT  CAF  CAK  aromatic  1.393  0.020  1.393
 BWT  CAG  CAI  aromatic  1.393  0.020  1.393
 BWT  CAI  CAK  aromatic  1.383  0.020  1.383
 BWT  NAO  NAN  single    1.394  0.020  1.394
 BWT  NAA  HAA  single    0.860  0.020  1.020
 BWT  CAK  HAK  single    0.930  0.020  1.080
 BWT  CAI  HAI  single    0.930  0.020  1.080
 BWT  CAJ  HAJ  single    0.930  0.020  1.080
 BWT  CAH  HAH  single    0.930  0.020  1.080
 BWT  NAN  HAN  single    0.890  0.020  1.040
 BWT  NAO  HAQ  single    0.890  0.020  1.040
 BWT  NAO  HAZ  single    0.890  0.020  1.040
 BWT  NAO  HAP  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
 BWT  CAD  NAB  NAA  101.67  3.000
 BWT  HAA  NAA  NAC  122.34  3.000
 BWT  HAA  NAA  NAB  123.09  3.000
 BWT  NAC  NAA  NAB  114.57  3.000
 BWT  NAE  NAC  NAA  106.14  3.000
 BWT  CAD  NAE  NAC  106.48  3.000
 BWT  CAF  CAD  NAE  124.36  3.000
 BWT  CAF  CAD  NAB  124.50  3.000
 BWT  NAE  CAD  NAB  111.14  3.000
 BWT  CAJ  CAF  CAK  119.49  3.000
 BWT  CAK  CAF  CAD  119.99  3.000
 BWT  CAJ  CAF  CAD  120.52  3.000
 BWT  HAK  CAK  CAI  119.44  3.000
 BWT  HAK  CAK  CAF  120.29  3.000
 BWT  CAI  CAK  CAF  120.27  3.000
 BWT  HAI  CAI  CAG  121.37  3.000
 BWT  HAI  CAI  CAK  118.41  3.000
 BWT  CAG  CAI  CAK  120.20  3.000
 BWT  HAJ  CAJ  CAH  119.51  3.000
 BWT  HAJ  CAJ  CAF  120.25  3.000
 BWT  CAH  CAJ  CAF  120.24  3.000
 BWT  HAH  CAH  CAG  120.22  3.000
 BWT  HAH  CAH  CAJ  119.51  3.000
 BWT  CAG  CAH  CAJ  120.28  3.000
 BWT  CAL  CAG  CAH  117.76  3.000
 BWT  CAL  CAG  CAI  122.70  3.000
 BWT  CAH  CAG  CAI  119.52  3.000
 BWT  NAN  CAL  OAM  120.74  3.000
 BWT  NAN  CAL  CAG  115.31  3.000
 BWT  OAM  CAL  CAG  123.92  3.000
 BWT  HAN  NAN  NAO  113.30  3.000
 BWT  HAN  NAN  CAL  122.82  3.000
 BWT  NAO  NAN  CAL  117.10  3.000
 BWT  HAP  NAO  HAZ  107.62  3.000
 BWT  HAP  NAO  HAQ  108.42  3.000
 BWT  HAZ  NAO  HAQ  107.84  3.000
 BWT  HAP  NAO  NAN  109.77  3.000
 BWT  HAZ  NAO  NAN  109.93  3.000
 BWT  HAQ  NAO  NAN  113.10  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
 BWT  CONST_01  NAE  NAC  NAA  NAB     0.00   0.0  0
 BWT  CONST_02  NAC  NAE  CAD  NAB     0.00   0.0  0
 BWT  CONST_03  CAJ  CAF  CAD  NAB     0.00   0.0  0
 BWT  CONST_04  CAK  CAF  CAD  NAB   180.00   0.0  0
 BWT  CONST_05  CAD  NAE  NAC  NAA     0.00   0.0  0
 BWT  CONST_06  NAE  CAD  NAB  NAA     0.00   0.0  0
 BWT  CONST_07  CAF  CAD  NAB  NAA   180.00   0.0  0
 BWT  CONST_08  CAD  NAB  NAA  NAC     0.00   0.0  0
 BWT  CONST_09  CAF  CAD  NAE  NAC   180.00   0.0  0
 BWT  CONST_10  CAJ  CAF  CAD  NAE   180.00   0.0  0
 BWT  CONST_11  CAK  CAF  CAD  NAE     0.00   0.0  0
 BWT  CONST_12  CAH  CAJ  CAF  CAD   180.00   0.0  0
 BWT  CONST_13  CAI  CAK  CAF  CAD   180.00   0.0  0
 BWT  CONST_14  CAG  CAH  CAJ  CAF     0.00   0.0  0
 BWT  CONST_15  CAG  CAI  CAK  CAF     0.00   0.0  0
 BWT  CONST_16  CAH  CAJ  CAF  CAK     0.00   0.0  0
 BWT  CONST_17  CAH  CAG  CAI  CAK     0.00   0.0  0
 BWT  CONST_18  CAJ  CAH  CAG  CAI     0.00   0.0  0
 BWT  CONST_19  CAJ  CAF  CAK  CAI     0.00   0.0  0
 BWT  CONST_20  CAL  CAG  CAI  CAK   180.00   0.0  0
 BWT  CONST_21  CAL  CAG  CAH  CAJ   180.00   0.0  0
 BWT  CONST_22  HAA  NAA  NAC  NAE   180.00   0.0  0
 BWT  CONST_23  HAJ  CAJ  CAF  CAD     0.00   0.0  0
 BWT  CONST_24  HAK  CAK  CAF  CAD     0.00   0.0  0
 BWT  CONST_25  HAH  CAH  CAJ  CAF   180.00   0.0  0
 BWT  CONST_26  HAI  CAI  CAK  CAF   180.00   0.0  0
 BWT  CONST_27  NAO  NAN  CAL  CAG   180.00   0.0  0
 BWT  CONST_29  NAO  NAN  CAL  OAM     0.00   0.0  0
 BWT  Var_01    OAM  CAL  CAG  CAI  -158.61  30.0  2
 BWT  Var_02    HAQ  NAO  NAN  CAL   -83.35  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
 BWT  plan-1  NAB  0.020
 BWT  plan-1  NAA  0.020
 BWT  plan-1  NAC  0.020
 BWT  plan-1  NAE  0.020
 BWT  plan-1  CAD  0.020
 BWT  plan-1  CAF  0.020
 BWT  plan-1  HAA  0.020
 BWT  plan-2  CAD  0.020
 BWT  plan-2  CAF  0.020
 BWT  plan-2  CAK  0.020
 BWT  plan-2  CAI  0.020
 BWT  plan-2  CAJ  0.020
 BWT  plan-2  CAH  0.020
 BWT  plan-2  CAG  0.020
 BWT  plan-2  CAL  0.020
 BWT  plan-2  HAK  0.020
 BWT  plan-2  HAI  0.020
 BWT  plan-2  HAJ  0.020
 BWT  plan-2  HAH  0.020
 BWT  plan-3  CAG  0.020
 BWT  plan-3  CAL  0.020
 BWT  plan-3  OAM  0.020
 BWT  plan-3  NAN  0.020
 BWT  plan-3  NAO  0.020
 BWT  plan-3  HAN  0.020

