# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:07:17 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCN1)c2snc(n2)c3ccccc3
#
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
 GTI  GTI  1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine  ligand  31  17  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GTI
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
 GTI  NJ    N  N     0  -0.585   1.0400  -1.8298  -0.2630
 GTI  NK    N  N     0  -0.489   0.1451   0.2550   0.1256
 GTI  NL    N  NH1   0  -0.578  -4.8200   1.1442  -0.0130
 GTI  NQ    N  NT    0  -0.482  -2.1922   0.0281   0.1741
 GTI  CAA   C  CR16  0  -0.256   5.1428   1.1071   0.0026
 GTI  CAB   C  CR16  0  -0.240   4.0364   1.9240   0.1917
 GTI  CAC   C  CR16  0  -0.241   4.9646  -0.2553  -0.2094
 GTI  CAD   C  CR16  0  -0.290   2.7581   1.3846   0.1692
 GTI  CAE   C  CR16  0  -0.280   3.6899  -0.7969  -0.2310
 GTI  CAF   C  CH2   0  -0.324  -3.6368   1.9788  -0.1077
 GTI  CAG   C  CH2   0  -0.317  -4.5377  -0.2015  -0.4707
 GTI  CAH   C  CH2   0  -0.312  -2.4213   1.4014   0.6064
 GTI  CAI   C  CH2   0  -0.323  -3.3477  -0.8524   0.2267
 GTI  SAM   S  S2    0   0.294  -0.5949  -2.1389  -0.2213
 GTI  CAN   C  CR6   0   0.019   2.5736   0.0191  -0.0423
 GTI  CAO   C  CR5   0   0.427   1.2172  -0.5527  -0.0642
 GTI  CAP   C  CR5   0   0.336  -0.9560  -0.4514   0.0584
 GTI  HAA   H  HCR6  0   0.260   6.1398   1.5280   0.0207
 GTI  HAB   H  HCR6  0   0.260   4.1670   2.9858   0.3549
 GTI  HAC   H  HCR6  0   0.260   5.8224  -0.8981  -0.3578
 GTI  HAD   H  HCR6  0   0.257   1.8991   2.0255   0.3151
 GTI  HAE   H  HCR6  0   0.256   3.5583  -1.8584  -0.3936
 GTI  HAF   H  HCH2  0   0.233  -3.3973   2.1205  -1.1659
 GTI  HAFA  H  HCH2  0   0.252  -3.8532   2.9642   0.3072
 GTI  HAG   H  HCH2  0   0.253  -5.4165  -0.8306  -0.3237
 GTI  HAGA  H  HCH2  0   0.234  -4.3405  -0.1677  -1.5462
 GTI  HAH   H  HCH2  0   0.243  -2.5829   1.4152   1.6909
 GTI  HAHA  H  HCH2  0   0.272  -1.5348   1.9943   0.3935
 GTI  HAI   H  HCH2  0   0.262  -3.1224  -1.7974  -0.2716
 GTI  HAIA  H  HCH2  0   0.253  -3.5934  -1.0788   1.2706
 GTI  HNL   H  HNH1  0   0.348  -5.1424   1.1164   0.9480

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
 GTI  CAO  NJ    aromatic  1.305  0.020  1.305
 GTI  NJ   SAM   aromatic  1.664  0.020  1.664
 GTI  NK   CAO   aromatic  1.356  0.020  1.356
 GTI  NK   CAP   aromatic  1.310  0.020  1.310
 GTI  CAF  NL    single    1.451  0.020  1.451
 GTI  NL   CAG   single    1.449  0.020  1.449
 GTI  NL   HNL   single    0.890  0.020  1.040
 GTI  CAH  NQ    single    1.458  0.020  1.458
 GTI  CAP  NQ    single    1.331  0.020  1.331
 GTI  NQ   CAI   single    1.454  0.020  1.454
 GTI  CAC  CAA   aromatic  1.390  0.020  1.390
 GTI  CAA  CAB   aromatic  1.388  0.020  1.388
 GTI  CAA  HAA   single    0.930  0.020  1.080
 GTI  CAB  CAD   aromatic  1.388  0.020  1.388
 GTI  CAB  HAB   single    0.930  0.020  1.080
 GTI  CAC  CAE   aromatic  1.385  0.020  1.385
 GTI  CAC  HAC   single    0.930  0.020  1.080
 GTI  CAN  CAD   aromatic  1.394  0.020  1.394
 GTI  CAD  HAD   single    0.930  0.020  1.080
 GTI  CAE  CAN   aromatic  1.396  0.020  1.396
 GTI  CAE  HAE   single    0.930  0.020  1.080
 GTI  CAF  CAH   single    1.523  0.020  1.523
 GTI  CAF  HAF   single    0.970  0.020  1.090
 GTI  CAF  HAFA  single    0.970  0.020  1.090
 GTI  CAG  CAI   single    1.525  0.020  1.525
 GTI  CAG  HAG   single    0.970  0.020  1.090
 GTI  CAG  HAGA  single    0.970  0.020  1.090
 GTI  CAH  HAH   single    0.970  0.020  1.090
 GTI  CAH  HAHA  single    0.970  0.020  1.090
 GTI  CAI  HAI   single    0.970  0.020  1.090
 GTI  CAI  HAIA  single    0.970  0.020  1.090
 GTI  CAP  SAM   aromatic  1.748  0.020  1.748
 GTI  CAN  CAO   single    1.472  0.020  1.472

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
 GTI  CAO   NJ   SAM  108.15  3.000
 GTI  CAP   NK   CAO  109.65  3.000
 GTI  HNL   NL   CAG  109.62  3.000
 GTI  HNL   NL   CAF  109.68  3.000
 GTI  CAG   NL   CAF  110.77  3.000
 GTI  CAP   NQ   CAI  121.55  3.000
 GTI  CAI   NQ   CAH  115.78  3.000
 GTI  CAP   NQ   CAH  120.73  3.000
 GTI  HAA   CAA  CAC  120.11  3.000
 GTI  HAA   CAA  CAB  120.20  3.000
 GTI  CAC   CAA  CAB  119.69  3.000
 GTI  HAB   CAB  CAD  119.67  3.000
 GTI  HAB   CAB  CAA  120.11  3.000
 GTI  CAD   CAB  CAA  120.21  3.000
 GTI  HAC   CAC  CAE  119.67  3.000
 GTI  HAC   CAC  CAA  120.09  3.000
 GTI  CAE   CAC  CAA  120.23  3.000
 GTI  HAD   CAD  CAN  119.72  3.000
 GTI  HAD   CAD  CAB  119.94  3.000
 GTI  CAN   CAD  CAB  120.34  3.000
 GTI  HAE   CAE  CAN  119.79  3.000
 GTI  HAE   CAE  CAC  119.86  3.000
 GTI  CAN   CAE  CAC  120.36  3.000
 GTI  HAFA  CAF  HAF  107.11  3.000
 GTI  HAFA  CAF  CAH  108.81  3.000
 GTI  HAF   CAF  CAH  109.13  3.000
 GTI  HAFA  CAF  NL   109.45  3.000
 GTI  HAF   CAF  NL   108.42  3.000
 GTI  CAH   CAF  NL   113.71  3.000
 GTI  HAGA  CAG  HAG  107.19  3.000
 GTI  HAGA  CAG  CAI  108.79  3.000
 GTI  HAG   CAG  CAI  108.71  3.000
 GTI  HAGA  CAG  NL   108.48  3.000
 GTI  HAG   CAG  NL   109.64  3.000
 GTI  CAI   CAG  NL   113.82  3.000
 GTI  HAHA  CAH  HAH  107.87  3.000
 GTI  HAHA  CAH  CAF  110.61  3.000
 GTI  HAH   CAH  CAF  109.95  3.000
 GTI  HAHA  CAH  NQ   109.12  3.000
 GTI  HAH   CAH  NQ   109.16  3.000
 GTI  CAF   CAH  NQ   110.09  3.000
 GTI  HAIA  CAI  HAI  107.59  3.000
 GTI  HAIA  CAI  CAG  110.41  3.000
 GTI  HAI   CAI  CAG  108.76  3.000
 GTI  HAIA  CAI  NQ   109.74  3.000
 GTI  HAI   CAI  NQ   110.10  3.000
 GTI  CAG   CAI  NQ   110.19  3.000
 GTI  CAP   SAM  NJ    91.59  3.000
 GTI  CAO   CAN  CAE  120.52  3.000
 GTI  CAO   CAN  CAD  120.31  3.000
 GTI  CAE   CAN  CAD  119.17  3.000
 GTI  CAN   CAO  NK   119.68  3.000
 GTI  CAN   CAO  NJ   120.51  3.000
 GTI  NK    CAO  NJ   119.81  3.000
 GTI  SAM   CAP  NQ   123.61  3.000
 GTI  SAM   CAP  NK   110.80  3.000
 GTI  NQ    CAP  NK   125.59  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
 GTI  CONST_01  CAP  NK   CAO  NJ     0.00   0.0  0
 GTI  CONST_02  CAD  CAN  CAO  NJ   180.00   0.0  0
 GTI  CONST_03  CAE  CAN  CAO  NJ     0.00   0.0  0
 GTI  CONST_04  NK   CAP  SAM  NJ     0.00   0.0  0
 GTI  CONST_05  SAM  NJ   CAO  NK     0.00   0.0  0
 GTI  CONST_06  CAD  CAN  CAO  NK     0.00   0.0  0
 GTI  CONST_07  CAE  CAN  CAO  NK   180.00   0.0  0
 GTI  CONST_08  CAN  CAE  CAC  CAA    0.00   0.0  0
 GTI  CONST_09  CAN  CAD  CAB  CAA    0.00   0.0  0
 GTI  CONST_10  CAE  CAC  CAA  CAB    0.00   0.0  0
 GTI  CONST_11  CAE  CAN  CAD  CAB    0.00   0.0  0
 GTI  CONST_12  CAO  CAN  CAD  CAB  180.00   0.0  0
 GTI  CONST_13  CAD  CAB  CAA  CAC    0.00   0.0  0
 GTI  CONST_14  CAD  CAN  CAE  CAC    0.00   0.0  0
 GTI  CONST_15  CAO  CAN  CAE  CAC  180.00   0.0  0
 GTI  CONST_16  CAN  CAO  NJ   SAM  180.00   0.0  0
 GTI  CONST_17  CAO  NK   CAP  SAM    0.00   0.0  0
 GTI  CONST_18  CAP  NK   CAO  CAN  180.00   0.0  0
 GTI  CONST_19  CAP  SAM  NJ   CAO    0.00   0.0  0
 GTI  CONST_20  NQ   CAP  SAM  NJ   180.00   0.0  0
 GTI  CONST_21  CAO  NK   CAP  NQ   180.00   0.0  0
 GTI  CONST_22  HAE  CAE  CAC  CAA  180.00   0.0  0
 GTI  CONST_23  HAD  CAD  CAB  CAA  180.00   0.0  0
 GTI  CONST_24  HAC  CAC  CAA  CAB  180.00   0.0  0
 GTI  CONST_25  HAB  CAB  CAA  CAC  180.00   0.0  0
 GTI  CONST_26  HAA  CAA  CAB  CAD  180.00   0.0  0
 GTI  Var_01    CAH  NQ   CAP  NK    -9.89  30.0  2
 GTI  Var_02    NQ   CAH  CAF  NL    51.74  30.0  1
 GTI  Var_03    NQ   CAI  CAG  NL   -51.41  30.0  1
 GTI  Var_04    CAI  CAG  NL   CAF   53.89  30.0  1
 GTI  Var_05    CAP  NQ   CAH  CAF  145.01  30.0  1
 GTI  Var_06    CAH  CAF  NL   CAG  -54.10  30.0  1

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
 GTI  plan-1  NJ   0.020
 GTI  plan-1  NK   0.020
 GTI  plan-1  NQ   0.020
 GTI  plan-1  SAM  0.020
 GTI  plan-1  CAN  0.020
 GTI  plan-1  CAO  0.020
 GTI  plan-1  CAP  0.020
 GTI  plan-2  CAA  0.020
 GTI  plan-2  CAB  0.020
 GTI  plan-2  CAC  0.020
 GTI  plan-2  CAD  0.020
 GTI  plan-2  CAE  0.020
 GTI  plan-2  CAN  0.020
 GTI  plan-2  CAO  0.020
 GTI  plan-2  HAA  0.020
 GTI  plan-2  HAB  0.020
 GTI  plan-2  HAC  0.020
 GTI  plan-2  HAD  0.020
 GTI  plan-2  HAE  0.020

