# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 10:16:59 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-[(2,5-dichlorobenzyl)sulfanyl]-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
#
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
 KFZ  KFZ  2-[(2,5-dichlorobenzyl)sulfanyl]-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol  ligand  34  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KFZ
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
 KFZ  CL1   CL  CL    0  -0.110   2.1853  -2.5249   0.8438
 KFZ  CAQ   C   CR6   0  -0.093   3.2637  -1.2769   0.3252
 KFZ  CAF   C   CR16  0  -0.196   4.6192  -1.4265   0.5713
 KFZ  CAE   C   CR16  0  -0.230   5.5082  -0.4427   0.1703
 KFZ  CAO   C   CR6   0  -0.016   5.0212   0.6814  -0.4760
 KFZ  CL2   CL  CL    0  -0.116   6.1187   1.9186  -0.9819
 KFZ  CAG   C   CR16  0  -0.257   3.6674   0.8308  -0.7243
 KFZ  CAS   C   CR6   0   0.181   2.7655  -0.1534  -0.3320
 KFZ  CAJ   C   CH2   0  -0.626   1.3055   0.0374  -0.6007
 KFZ  SAN   S   S2    0   0.073   0.5504   0.6593   0.9392
 KFZ  CAT   C   CR5   0   0.219  -1.1426   0.5025   0.5610
 KFZ  NAL   N   N     0  -0.504  -1.6141   0.0365  -0.6047
 KFZ  NAM   N   N     0  -0.300  -2.0380   0.8527   1.4644
 KFZ  NAV   N   N     0  -0.406  -3.1839   0.5837   0.8147
 KFZ  CAU   C   CR56  0   0.615  -2.9269   0.0873  -0.4401
 KFZ  NAK   N   N     0  -0.483  -3.8899  -0.2610  -1.2844
 KFZ  CAR   C   CR6   0   0.285  -5.1299  -0.1114  -0.8649
 KFZ  CAI   C   CH2   0  -0.509  -6.2506  -0.5085  -1.7808
 KFZ  CAA   C   CH3   0  -0.661  -5.8247  -0.9497  -3.1693
 KFZ  CAH   C   CR16  0  -0.487  -5.4536   0.3958   0.4102
 KFZ  CAP   C   CR6   0   0.655  -4.4448   0.7496   1.2689
 KFZ  OAB   O   OH1   0  -0.563  -4.5414   1.2322   2.4838
 KFZ  HAF   H   HCR6  0   0.294   4.9885  -2.3081   1.0762
 KFZ  HAE   H   HCR6  0   0.293   6.5656  -0.5596   0.3625
 KFZ  HAG   H   HCR6  0   0.290   3.2998   1.7146  -1.2293
 KFZ  HAJ1  H   HCH2  0   0.312   1.1541   0.7653  -1.3952
 KFZ  HAJ2  H   HCH2  0   0.307   0.8168  -0.8928  -0.8849
 KFZ  HAB   H   HOH1  0   0.509  -5.4675   1.3255   2.7458
 KFZ  HAH   H   HCR6  0   0.304  -6.4855   0.5053   0.7141
 KFZ  HAI1  H   HCH2  0   0.265  -6.8131  -1.3075  -1.2876
 KFZ  HAI2  H   HCH2  0   0.263  -6.9491   0.3303  -1.8468
 KFZ  HAA1  H   HCH3  0   0.228  -5.2988  -0.1567  -3.6998
 KFZ  HAA2  H   HCH3  0   0.228  -5.1692  -1.8188  -3.1338
 KFZ  HAA3  H   HCH3  0   0.235  -6.7034  -1.2190  -3.7547

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
 KFZ  CL1  CAQ   single    1.729  0.020  1.729
 KFZ  CAQ  CAF   aromatic  1.386  0.020  1.386
 KFZ  CAQ  CAS   aromatic  1.394  0.020  1.394
 KFZ  CAF  CAE   aromatic  1.385  0.020  1.385
 KFZ  CAE  CAO   aromatic  1.385  0.020  1.385
 KFZ  CAO  CL2   single    1.730  0.020  1.730
 KFZ  CAO  CAG   aromatic  1.384  0.020  1.384
 KFZ  CAG  CAS   aromatic  1.391  0.020  1.391
 KFZ  CAS  CAJ   single    1.497  0.020  1.497
 KFZ  CAJ  SAN   single    1.824  0.020  1.824
 KFZ  SAN  CAT   single    1.742  0.020  1.742
 KFZ  CAT  NAL   aromatic  1.341  0.020  1.341
 KFZ  CAT  NAM   aromatic  1.319  0.020  1.319
 KFZ  NAL  CAU   aromatic  1.324  0.020  1.324
 KFZ  NAM  NAV   aromatic  1.344  0.020  1.344
 KFZ  NAV  CAU   aromatic  1.374  0.020  1.374
 KFZ  NAV  CAP   aromatic  1.350  0.020  1.350
 KFZ  CAU  NAK   aromatic  1.327  0.020  1.327
 KFZ  NAK  CAR   aromatic  1.317  0.020  1.317
 KFZ  CAR  CAI   single    1.501  0.020  1.501
 KFZ  CAR  CAH   aromatic  1.410  0.020  1.410
 KFZ  CAI  CAA   single    1.518  0.020  1.518
 KFZ  CAH  CAP   aromatic  1.371  0.020  1.371
 KFZ  CAP  OAB   single    1.311  0.020  1.311
 KFZ  CAF  HAF   single    0.930  0.020  1.080
 KFZ  CAE  HAE   single    0.930  0.020  1.080
 KFZ  CAG  HAG   single    0.930  0.020  1.080
 KFZ  CAJ  HAJ1  single    0.970  0.020  1.090
 KFZ  CAJ  HAJ2  single    0.970  0.020  1.090
 KFZ  CAI  HAI1  single    0.970  0.020  1.090
 KFZ  CAI  HAI2  single    0.970  0.020  1.090
 KFZ  CAA  HAA1  single    0.970  0.020  1.090
 KFZ  CAA  HAA2  single    0.970  0.020  1.090
 KFZ  CAA  HAA3  single    0.970  0.020  1.090
 KFZ  OAB  HAB   single    0.850  0.020  0.980
 KFZ  CAH  HAH   single    0.930  0.020  1.080

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
 KFZ  CAS   CAQ  CAF   121.36  3.000
 KFZ  CAS   CAQ  CL1   120.02  3.000
 KFZ  CAF   CAQ  CL1   118.61  3.000
 KFZ  HAF   CAF  CAE   119.68  3.000
 KFZ  HAF   CAF  CAQ   120.34  3.000
 KFZ  CAE   CAF  CAQ   119.98  3.000
 KFZ  HAE   CAE  CAO   120.97  3.000
 KFZ  HAE   CAE  CAF   119.97  3.000
 KFZ  CAO   CAE  CAF   119.07  3.000
 KFZ  CAG   CAO  CL2   119.40  3.000
 KFZ  CAG   CAO  CAE   121.00  3.000
 KFZ  CL2   CAO  CAE   119.60  3.000
 KFZ  HAG   CAG  CAS   119.28  3.000
 KFZ  HAG   CAG  CAO   120.26  3.000
 KFZ  CAS   CAG  CAO   120.46  3.000
 KFZ  CAJ   CAS  CAG   119.44  3.000
 KFZ  CAJ   CAS  CAQ   122.42  3.000
 KFZ  CAG   CAS  CAQ   118.13  3.000
 KFZ  HAJ2  CAJ  HAJ1  108.58  3.000
 KFZ  HAJ2  CAJ  SAN   109.01  3.000
 KFZ  HAJ1  CAJ  SAN   109.31  3.000
 KFZ  HAJ2  CAJ  CAS   112.08  3.000
 KFZ  HAJ1  CAJ  CAS   110.62  3.000
 KFZ  SAN   CAJ  CAS   107.20  3.000
 KFZ  CAT   SAN  CAJ   100.86  3.000
 KFZ  NAM   CAT  NAL   116.67  3.000
 KFZ  NAM   CAT  SAN   119.15  3.000
 KFZ  NAL   CAT  SAN   124.18  3.000
 KFZ  CAU   NAL  CAT   103.13  3.000
 KFZ  NAV   NAM  CAT   101.21  3.000
 KFZ  CAP   NAV  CAU   121.75  3.000
 KFZ  CAP   NAV  NAM   127.50  3.000
 KFZ  CAU   NAV  NAM   110.75  3.000
 KFZ  NAK   CAU  NAV   122.70  3.000
 KFZ  NAK   CAU  NAL   129.07  3.000
 KFZ  NAV   CAU  NAL   108.24  3.000
 KFZ  CAR   NAK  CAU   116.78  3.000
 KFZ  CAH   CAR  CAI   118.40  3.000
 KFZ  CAH   CAR  NAK   123.02  3.000
 KFZ  CAI   CAR  NAK   118.59  3.000
 KFZ  HAI2  CAI  HAI1  105.00  3.000
 KFZ  HAI2  CAI  CAA   110.30  3.000
 KFZ  HAI1  CAI  CAA   110.13  3.000
 KFZ  HAI2  CAI  CAR   108.11  3.000
 KFZ  HAI1  CAI  CAR   107.58  3.000
 KFZ  CAA   CAI  CAR   115.19  3.000
 KFZ  HAA3  CAA  HAA2  107.79  3.000
 KFZ  HAA3  CAA  HAA1  107.91  3.000
 KFZ  HAA2  CAA  HAA1  107.82  3.000
 KFZ  HAA3  CAA  CAI   109.70  3.000
 KFZ  HAA2  CAA  CAI   111.78  3.000
 KFZ  HAA1  CAA  CAI   111.67  3.000
 KFZ  HAH   CAH  CAP   120.00  3.000
 KFZ  HAH   CAH  CAR   120.65  3.000
 KFZ  CAP   CAH  CAR   119.35  3.000
 KFZ  OAB   CAP  CAH   128.40  3.000
 KFZ  OAB   CAP  NAV   115.20  3.000
 KFZ  CAH   CAP  NAV   116.40  3.000
 KFZ  HAB   OAB  CAP   110.93  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
 KFZ  CONST_01  CAO   CAE  CAF  CAQ    0.00   0.0  0
 KFZ  CONST_02  CAO   CAG  CAS  CAQ    0.00   0.0  0
 KFZ  CONST_03  CAG   CAS  CAQ  CAF    0.00   0.0  0
 KFZ  CONST_04  CAG   CAO  CAE  CAF    0.00   0.0  0
 KFZ  CONST_05  CAS   CAQ  CAF  CAE    0.00   0.0  0
 KFZ  CONST_06  CAS   CAG  CAO  CAE    0.00   0.0  0
 KFZ  CONST_07  NAV   CAU  NAL  CAT    0.00   0.0  0
 KFZ  CONST_08  NAK   CAU  NAL  CAT  180.00   0.0  0
 KFZ  CONST_09  CAU   NAV  NAM  CAT    0.00   0.0  0
 KFZ  CONST_10  CAP   NAV  NAM  CAT  180.00   0.0  0
 KFZ  CONST_11  NAV   NAM  CAT  NAL    0.00   0.0  0
 KFZ  CONST_12  NAM   NAV  CAU  NAL    0.00   0.0  0
 KFZ  CONST_13  CAP   NAV  CAU  NAL  180.00   0.0  0
 KFZ  CONST_14  CAR   NAK  CAU  NAL  180.00   0.0  0
 KFZ  CONST_15  CAU   NAL  CAT  NAM    0.00   0.0  0
 KFZ  CONST_16  NAK   CAU  NAV  NAM  180.00   0.0  0
 KFZ  CONST_17  CAH   CAP  NAV  NAM  180.00   0.0  0
 KFZ  CONST_18  CAR   NAK  CAU  NAV    0.00   0.0  0
 KFZ  CONST_19  CAR   CAH  CAP  NAV    0.00   0.0  0
 KFZ  CONST_20  CAH   CAP  NAV  CAU    0.00   0.0  0
 KFZ  CONST_21  CAH   CAR  NAK  CAU    0.00   0.0  0
 KFZ  CONST_22  CAP   NAV  CAU  NAK    0.00   0.0  0
 KFZ  CONST_23  CAP   CAH  CAR  NAK    0.00   0.0  0
 KFZ  CONST_24  CAE   CAF  CAQ  CL1  180.00   0.0  0
 KFZ  CONST_25  CAG   CAS  CAQ  CL1  180.00   0.0  0
 KFZ  CONST_26  CAJ   CAS  CAQ  CAF  180.00   0.0  0
 KFZ  CONST_27  CL2   CAO  CAE  CAF  180.00   0.0  0
 KFZ  CONST_28  CAJ   CAS  CAG  CAO  180.00   0.0  0
 KFZ  CONST_29  CAS   CAG  CAO  CL2  180.00   0.0  0
 KFZ  CONST_30  CAU   NAL  CAT  SAN  180.00   0.0  0
 KFZ  CONST_31  NAV   NAM  CAT  SAN  180.00   0.0  0
 KFZ  CONST_32  OAB   CAP  NAV  NAM    0.00   0.0  0
 KFZ  CONST_33  OAB   CAP  NAV  CAU  180.00   0.0  0
 KFZ  CONST_34  CAI   CAR  NAK  CAU  180.00   0.0  0
 KFZ  CONST_35  OAB   CAP  CAH  CAR  180.00   0.0  0
 KFZ  CONST_36  CAP   CAH  CAR  CAI  180.00   0.0  0
 KFZ  CONST_37  HAE   CAE  CAF  CAQ  180.00   0.0  0
 KFZ  CONST_38  HAG   CAG  CAS  CAQ  180.00   0.0  0
 KFZ  CONST_39  HAF   CAF  CAE  CAO  180.00   0.0  0
 KFZ  CONST_40  HAH   CAH  CAP  NAV  180.00   0.0  0
 KFZ  Var_01    SAN   CAJ  CAS  CAQ   80.45  30.0  2
 KFZ  Var_02    NAL   CAT  SAN  CAJ   -0.34  30.0  2
 KFZ  Var_03    CAA   CAI  CAR  NAK   -4.70  30.0  2
 KFZ  Var_04    HAA1  CAA  CAI  CAR  -60.57  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
 KFZ  plan-1  CL1  0.020
 KFZ  plan-1  CAQ  0.020
 KFZ  plan-1  CAF  0.020
 KFZ  plan-1  CAE  0.020
 KFZ  plan-1  CAO  0.020
 KFZ  plan-1  CL2  0.020
 KFZ  plan-1  CAG  0.020
 KFZ  plan-1  CAS  0.020
 KFZ  plan-1  CAJ  0.020
 KFZ  plan-1  HAF  0.020
 KFZ  plan-1  HAE  0.020
 KFZ  plan-1  HAG  0.020
 KFZ  plan-2  SAN  0.020
 KFZ  plan-2  CAT  0.020
 KFZ  plan-2  NAL  0.020
 KFZ  plan-2  NAM  0.020
 KFZ  plan-2  NAV  0.020
 KFZ  plan-2  CAU  0.020
 KFZ  plan-2  NAK  0.020
 KFZ  plan-2  CAR  0.020
 KFZ  plan-2  CAI  0.020
 KFZ  plan-2  CAH  0.020
 KFZ  plan-2  CAP  0.020
 KFZ  plan-2  OAB  0.020
 KFZ  plan-2  HAH  0.020

