# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 11:16:30 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)c2ccc3nn[nH]c3c2
#
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
 3KH  3KH  5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine  ligand  21  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3KH
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
 3KH  CAA  C  CR16  0  -0.325   1.0451  -0.9882  -0.0056
 3KH  CAF  C  CR56  0   0.405   2.3946  -0.6519   0.0238
 3KH  NAH  N  NR15  0  -0.539   3.5408  -1.3688   0.0381
 3KH  NAI  N  N     0  -0.045   4.5965  -0.5701   0.0680
 3KH  NAG  N  N     0  -0.326   4.2144   0.6492   0.0749
 3KH  CAE  C  CR56  0   0.135   2.8499   0.6688   0.0483
 3KH  CAD  C  CR16  0  -0.269   1.9385   1.7283   0.0422
 3KH  CAC  C  CR16  0  -0.332   0.6030   1.4102   0.0123
 3KH  CAB  C  CR6   0   0.090   0.1484   0.0672  -0.0105
 3KH  CAJ  C  CR5   0   0.029  -1.2835  -0.2228  -0.0365
 3KH  S    S  S2    0   0.162  -2.5100   1.0190  -0.0503
 3KH  NAM  N  N     0  -0.262  -1.7851  -1.4096  -0.0472
 3KH  NAL  N  N     0  -0.297  -3.1269  -1.4562  -0.0604
 3KH  CAK  C  CR5   0   0.304  -3.6705  -0.2709  -0.0653
 3KH  NAO  N  NH2   0  -0.821  -4.9932  -0.0435  -0.1307
 3KH  H1   H  HCR6  0   0.284   0.7097  -2.0157  -0.0231
 3KH  H2   H  HNR5  0   0.436   3.6709  -2.3697   0.0269
 3KH  H3   H  HCR6  0   0.281   2.2681   2.7579   0.0599
 3KH  H4   H  HCR6  0   0.263  -0.1160   2.2195   0.0070
 3KH  H5   H  HNH2  0   0.415  -5.3571   0.8491   0.1571
 3KH  H6   H  HNH2  0   0.409  -5.5930  -0.8291   0.0671

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
 3KH  CAD  CAC  aromatic  1.373  0.020  1.373
 3KH  CAD  CAE  aromatic  1.398  0.020  1.398
 3KH  CAC  CAB  aromatic  1.418  0.020  1.418
 3KH  NAG  CAE  aromatic  1.365  0.020  1.365
 3KH  NAG  NAI  aromatic  1.278  0.020  1.278
 3KH  CAE  CAF  aromatic  1.397  0.020  1.397
 3KH  CAB  CAJ  single    1.461  0.020  1.461
 3KH  CAB  CAA  aromatic  1.385  0.020  1.385
 3KH  NAI  NAH  aromatic  1.324  0.020  1.324
 3KH  NAM  CAJ  aromatic  1.288  0.020  1.288
 3KH  NAM  NAL  aromatic  1.343  0.020  1.343
 3KH  CAF  CAA  aromatic  1.391  0.020  1.391
 3KH  CAF  NAH  aromatic  1.352  0.020  1.352
 3KH  CAJ  S    aromatic  1.745  0.020  1.745
 3KH  NAL  CAK  aromatic  1.304  0.020  1.304
 3KH  S    CAK  aromatic  1.735  0.020  1.735
 3KH  CAK  NAO  single    1.344  0.020  1.344
 3KH  CAA  H1   single    0.930  0.020  1.080
 3KH  NAH  H2   single    0.860  0.020  1.020
 3KH  CAD  H3   single    0.930  0.020  1.080
 3KH  CAC  H4   single    0.930  0.020  1.080
 3KH  NAO  H5   single    0.890  0.020  1.040
 3KH  NAO  H6   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
 3KH  H1   CAA  CAB  121.56  3.000
 3KH  H1   CAA  CAF  122.08  3.000
 3KH  CAB  CAA  CAF  116.36  3.000
 3KH  CAE  CAF  NAH  102.99  3.000
 3KH  NAH  CAF  CAA  133.99  3.000
 3KH  CAE  CAF  CAA  123.02  3.000
 3KH  H2   NAH  NAI  119.72  3.000
 3KH  H2   NAH  CAF  129.41  3.000
 3KH  NAI  NAH  CAF  110.87  3.000
 3KH  NAG  NAI  NAH  109.71  3.000
 3KH  CAE  NAG  NAI  108.21  3.000
 3KH  CAD  CAE  NAG  131.52  3.000
 3KH  NAG  CAE  CAF  108.21  3.000
 3KH  CAD  CAE  CAF  120.27  3.000
 3KH  H3   CAD  CAC  121.16  3.000
 3KH  H3   CAD  CAE  121.54  3.000
 3KH  CAC  CAD  CAE  117.30  3.000
 3KH  H4   CAC  CAB  119.67  3.000
 3KH  H4   CAC  CAD  118.22  3.000
 3KH  CAB  CAC  CAD  122.11  3.000
 3KH  CAJ  CAB  CAC  120.16  3.000
 3KH  CAJ  CAB  CAA  118.90  3.000
 3KH  CAC  CAB  CAA  120.94  3.000
 3KH  NAM  CAJ  S    112.44  3.000
 3KH  S    CAJ  CAB  123.20  3.000
 3KH  NAM  CAJ  CAB  124.36  3.000
 3KH  CAK  S    CAJ   86.62  3.000
 3KH  NAL  NAM  CAJ  114.90  3.000
 3KH  CAK  NAL  NAM  112.65  3.000
 3KH  NAO  CAK  NAL  124.36  3.000
 3KH  NAO  CAK  S    122.20  3.000
 3KH  NAL  CAK  S    113.39  3.000
 3KH  H6   NAO  H5   114.85  3.000
 3KH  H6   NAO  CAK  116.38  3.000
 3KH  H5   NAO  CAK  119.49  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
 3KH  CONST_01  CAD  CAC  CAB  CAA    0.00  0.0  0
 3KH  CONST_02  NAM  CAJ  CAB  CAA    0.00  0.0  0
 3KH  CONST_03  S    CAJ  CAB  CAA  180.00  0.0  0
 3KH  CONST_04  CAD  CAE  CAF  CAA    0.00  0.0  0
 3KH  CONST_05  NAG  CAE  CAF  CAA  180.00  0.0  0
 3KH  CONST_06  NAI  NAH  CAF  CAA  180.00  0.0  0
 3KH  CONST_07  CAC  CAD  CAE  CAF    0.00  0.0  0
 3KH  CONST_08  NAI  NAG  CAE  CAF    0.00  0.0  0
 3KH  CONST_09  CAC  CAB  CAA  CAF    0.00  0.0  0
 3KH  CONST_10  CAJ  CAB  CAA  CAF  180.00  0.0  0
 3KH  CONST_11  NAG  NAI  NAH  CAF    0.00  0.0  0
 3KH  CONST_12  CAE  NAG  NAI  NAH    0.00  0.0  0
 3KH  CONST_13  CAD  CAE  CAF  NAH  180.00  0.0  0
 3KH  CONST_14  NAG  CAE  CAF  NAH    0.00  0.0  0
 3KH  CONST_15  CAB  CAA  CAF  NAH  180.00  0.0  0
 3KH  CONST_16  CAD  CAE  NAG  NAI  180.00  0.0  0
 3KH  CONST_17  CAE  CAF  NAH  NAI    0.00  0.0  0
 3KH  CONST_18  CAC  CAD  CAE  NAG  180.00  0.0  0
 3KH  CONST_19  CAB  CAC  CAD  CAE    0.00  0.0  0
 3KH  CONST_20  CAB  CAA  CAF  CAE    0.00  0.0  0
 3KH  CONST_21  CAJ  CAB  CAC  CAD  180.00  0.0  0
 3KH  CONST_22  NAM  CAJ  CAB  CAC  180.00  0.0  0
 3KH  CONST_23  S    CAJ  CAB  CAC    0.00  0.0  0
 3KH  CONST_24  NAL  NAM  CAJ  CAB  180.00  0.0  0
 3KH  CONST_25  CAK  S    CAJ  CAB  180.00  0.0  0
 3KH  CONST_26  CAK  NAL  NAM  CAJ    0.00  0.0  0
 3KH  CONST_27  NAL  CAK  S    CAJ    0.00  0.0  0
 3KH  CONST_28  NAL  NAM  CAJ  S      0.00  0.0  0
 3KH  CONST_29  NAM  NAL  CAK  S      0.00  0.0  0
 3KH  CONST_30  CAK  S    CAJ  NAM    0.00  0.0  0
 3KH  CONST_31  NAO  CAK  S    CAJ  180.00  0.0  0
 3KH  CONST_32  NAO  CAK  NAL  NAM  180.00  0.0  0
 3KH  CONST_33  H4   CAC  CAB  CAA  180.00  0.0  0
 3KH  CONST_34  H2   NAH  CAF  CAA    0.00  0.0  0
 3KH  CONST_35  H3   CAD  CAE  CAF  180.00  0.0  0
 3KH  CONST_36  H1   CAA  CAF  NAH    0.00  0.0  0
 3KH  CONST_38  H6   NAO  CAK  S    180.00  0.0  0

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
 3KH  plan-1  CAB  0.020
 3KH  plan-1  CAJ  0.020
 3KH  plan-1  S    0.020
 3KH  plan-1  NAM  0.020
 3KH  plan-1  NAL  0.020
 3KH  plan-1  CAK  0.020
 3KH  plan-1  NAO  0.020
 3KH  plan-2  CAA  0.020
 3KH  plan-2  CAF  0.020
 3KH  plan-2  NAH  0.020
 3KH  plan-2  NAI  0.020
 3KH  plan-2  NAG  0.020
 3KH  plan-2  CAE  0.020
 3KH  plan-2  CAD  0.020
 3KH  plan-2  CAC  0.020
 3KH  plan-2  CAB  0.020
 3KH  plan-2  CAJ  0.020
 3KH  plan-2  H1   0.020
 3KH  plan-2  H2   0.020
 3KH  plan-2  H3   0.020
 3KH  plan-2  H4   0.020
 3KH  plan-3  CAK  0.020
 3KH  plan-3  NAO  0.020
 3KH  plan-3  H5   0.020
 3KH  plan-3  H6   0.020

