# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:32:36 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)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
 WF8  WF8  2-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one  ligand  38  22  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WF8
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
 WF8  CAG   C  CR16  0  -0.266  -3.6033   0.5328   1.0221
 WF8  CAE   C  CR16  0  -0.262  -4.9370   0.1527   1.0544
 WF8  CAD   C  CR16  0  -0.250  -5.4391  -0.7273   0.1038
 WF8  CAF   C  CR16  0  -0.259  -4.6014  -1.2310  -0.8819
 WF8  CAH   C  CR16  0  -0.267  -3.2671  -0.8513  -0.9238
 WF8  CAP   C  CR6   0   0.338  -2.7749   0.0277   0.0299
 WF8  NAV   N  NR6   0  -0.467  -1.3959   0.3895  -0.0061
 WF8  NAM   N  N     0  -0.211  -0.5552  -0.6191   0.0719
 WF8  CAT   C  CR6   0   0.535  -1.0194   1.7271  -0.1840
 WF8  OAC   O  O     0  -0.510  -1.8811   2.5937  -0.2930
 WF8  CAJ   C  CR16  0  -0.512   0.3836   1.9375  -0.2205
 WF8  CAR   C  CR6   0   0.434   1.2901   0.9036  -0.1228
 WF8  NAN   N  NH1   0  -0.700   2.6156   1.0681  -0.1726
 WF8  CAU   C  CH1   0  -0.101   3.2910   2.3506  -0.2703
 WF8  CAB   C  CH3   0  -0.653   3.3050   3.0857   1.0667
 WF8  CAA   C  CH3   0  -0.675   4.7007   2.1122  -0.7901
 WF8  CAS   C  CR6   0   0.067   0.7197  -0.4285   0.0210
 WF8  CAQ   C  CR5   0   0.380   1.5241  -1.6518   0.1175
 WF8  NAK   N  N     0  -0.452   0.9840  -2.8890   0.1945
 WF8  CAI   C  CR15  0   0.108   2.0351  -3.6700   0.2631
 WF8  NAO   N  NR15  0  -0.387   3.1474  -2.9377   0.2287
 WF8  NAL   N  N     0  -0.321   2.8412  -1.6491   0.1363
 WF8  HAG   H  HCR6  0   0.268  -3.2106   1.2042   1.7736
 WF8  HAE   H  HCR6  0   0.263  -5.5840   0.5429   1.8289
 WF8  HAD   H  HCR6  0   0.262  -6.4797  -1.0222   0.1344
 WF8  HAF   H  HCR6  0   0.264  -4.9861  -1.9167  -1.6252
 WF8  HAH   H  HCR6  0   0.268  -2.6122  -1.2402  -1.6928
 WF8  HAJ   H  HCR6  0   0.282   0.7095   2.9611  -0.3395
 WF8  HAN   H  HNH1  0   0.412   3.1902   0.2449  -0.0433
 WF8  HAU   H  HCH1  0   0.245   2.7581   2.9597  -1.0068
 WF8  HAB1  H  HCH3  0   0.234   3.7745   4.0638   0.9550
 WF8  HAB2  H  HCH3  0   0.239   2.2985   3.2440   1.4551
 WF8  HAB3  H  HCH3  0   0.226   3.8694   2.5195   1.8092
 WF8  HAA1  H  HCH3  0   0.244   4.6855   1.6199  -1.7626
 WF8  HAA2  H  HCH3  0   0.246   5.2263   3.0599  -0.8987
 WF8  HAA3  H  HCH3  0   0.228   5.2744   1.4917  -0.0978
 WF8  HAO   H  HNR5  0   0.441   4.1090  -3.2423   0.2612
 WF8  HAI   H  HCR5  0   0.310   2.0371  -4.7459   0.3358

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
 WF8  CAG  CAE   aromatic  1.387  0.020  1.387
 WF8  CAG  CAP   aromatic  1.388  0.020  1.388
 WF8  CAE  CAD   aromatic  1.389  0.020  1.389
 WF8  CAD  CAF   aromatic  1.388  0.020  1.388
 WF8  CAF  CAH   aromatic  1.388  0.020  1.388
 WF8  CAH  CAP   aromatic  1.387  0.020  1.387
 WF8  CAP  NAV   single    1.426  0.020  1.426
 WF8  NAV  NAM   single    1.315  0.020  1.315
 WF8  NAV  CAT   single    1.401  0.020  1.401
 WF8  NAM  CAS   double    1.290  0.020  1.290
 WF8  CAT  OAC   double    1.227  0.020  1.227
 WF8  CAT  CAJ   single    1.419  0.020  1.419
 WF8  CAJ  CAR   double    1.379  0.020  1.379
 WF8  CAR  NAN   single    1.337  0.020  1.337
 WF8  CAR  CAS   single    1.456  0.020  1.456
 WF8  NAN  CAU   single    1.453  0.020  1.453
 WF8  CAU  CAB   single    1.526  0.020  1.526
 WF8  CAU  CAA   single    1.521  0.020  1.521
 WF8  CAS  CAQ   single    1.467  0.020  1.467
 WF8  CAQ  NAK   aromatic  1.352  0.020  1.352
 WF8  CAQ  NAL   aromatic  1.317  0.020  1.317
 WF8  NAK  CAI   aromatic  1.311  0.020  1.311
 WF8  CAI  NAO   aromatic  1.332  0.020  1.332
 WF8  NAO  NAL   aromatic  1.328  0.020  1.328
 WF8  CAG  HAG   single    0.930  0.020  1.080
 WF8  CAE  HAE   single    0.930  0.020  1.080
 WF8  CAD  HAD   single    0.930  0.020  1.080
 WF8  CAF  HAF   single    0.930  0.020  1.080
 WF8  CAH  HAH   single    0.930  0.020  1.080
 WF8  CAJ  HAJ   single    0.930  0.020  1.080
 WF8  NAN  HAN   single    0.860  0.020  1.020
 WF8  CAU  HAU   single    0.970  0.020  1.090
 WF8  CAB  HAB1  single    0.970  0.020  1.090
 WF8  CAB  HAB2  single    0.970  0.020  1.090
 WF8  CAB  HAB3  single    0.970  0.020  1.090
 WF8  CAA  HAA1  single    0.970  0.020  1.090
 WF8  CAA  HAA2  single    0.970  0.020  1.090
 WF8  CAA  HAA3  single    0.970  0.020  1.090
 WF8  NAO  HAO   single    0.860  0.020  1.020
 WF8  CAI  HAI   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
 WF8  HAG   CAG  CAP   120.39  3.000
 WF8  HAG   CAG  CAE   120.21  3.000
 WF8  CAP   CAG  CAE   119.40  3.000
 WF8  HAE   CAE  CAD   120.14  3.000
 WF8  HAE   CAE  CAG   119.52  3.000
 WF8  CAD   CAE  CAG   120.34  3.000
 WF8  HAD   CAD  CAF   120.11  3.000
 WF8  HAD   CAD  CAE   120.05  3.000
 WF8  CAF   CAD  CAE   119.84  3.000
 WF8  HAF   CAF  CAH   119.63  3.000
 WF8  HAF   CAF  CAD   120.21  3.000
 WF8  CAH   CAF  CAD   120.16  3.000
 WF8  HAH   CAH  CAP   120.10  3.000
 WF8  HAH   CAH  CAF   120.32  3.000
 WF8  CAP   CAH  CAF   119.58  3.000
 WF8  NAV   CAP  CAH   119.11  3.000
 WF8  NAV   CAP  CAG   120.20  3.000
 WF8  CAH   CAP  CAG   120.69  3.000
 WF8  CAT   NAV  NAM   124.60  3.000
 WF8  CAT   NAV  CAP   120.35  3.000
 WF8  NAM   NAV  CAP   114.96  3.000
 WF8  CAS   NAM  NAV   121.06  3.000
 WF8  CAJ   CAT  OAC   125.96  3.000
 WF8  CAJ   CAT  NAV   114.24  3.000
 WF8  OAC   CAT  NAV   119.80  3.000
 WF8  HAJ   CAJ  CAR   121.32  3.000
 WF8  HAJ   CAJ  CAT   116.19  3.000
 WF8  CAR   CAJ  CAT   122.49  3.000
 WF8  CAS   CAR  NAN   120.31  3.000
 WF8  CAS   CAR  CAJ   115.82  3.000
 WF8  NAN   CAR  CAJ   123.86  3.000
 WF8  HAN   NAN  CAU   117.55  3.000
 WF8  HAN   NAN  CAR   117.27  3.000
 WF8  CAU   NAN  CAR   124.91  3.000
 WF8  HAU   CAU  CAA   107.98  3.000
 WF8  HAU   CAU  CAB   109.03  3.000
 WF8  CAA   CAU  CAB   111.49  3.000
 WF8  HAU   CAU  NAN   108.07  3.000
 WF8  CAA   CAU  NAN   108.39  3.000
 WF8  CAB   CAU  NAN   111.75  3.000
 WF8  HAB3  CAB  HAB2  108.08  3.000
 WF8  HAB3  CAB  HAB1  108.21  3.000
 WF8  HAB2  CAB  HAB1  107.68  3.000
 WF8  HAB3  CAB  CAU   110.55  3.000
 WF8  HAB2  CAB  CAU   111.94  3.000
 WF8  HAB1  CAB  CAU   110.26  3.000
 WF8  HAA3  CAA  HAA2  107.70  3.000
 WF8  HAA3  CAA  HAA1  108.43  3.000
 WF8  HAA2  CAA  HAA1  108.10  3.000
 WF8  HAA3  CAA  CAU   111.05  3.000
 WF8  HAA2  CAA  CAU   110.18  3.000
 WF8  HAA1  CAA  CAU   111.26  3.000
 WF8  CAQ   CAS  CAR   123.67  3.000
 WF8  CAQ   CAS  NAM   114.58  3.000
 WF8  CAR   CAS  NAM   121.75  3.000
 WF8  NAL   CAQ  NAK   113.61  3.000
 WF8  NAL   CAQ  CAS   123.19  3.000
 WF8  NAK   CAQ  CAS   123.21  3.000
 WF8  CAI   NAK  CAQ   103.17  3.000
 WF8  HAI   CAI  NAO   123.27  3.000
 WF8  HAI   CAI  NAK   126.82  3.000
 WF8  NAO   CAI  NAK   109.91  3.000
 WF8  HAO   NAO  NAL   120.99  3.000
 WF8  HAO   NAO  CAI   128.96  3.000
 WF8  NAL   NAO  CAI   110.05  3.000
 WF8  NAO   NAL  CAQ   103.27  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
 WF8  CONST_01  CAF   CAD  CAE  CAG     0.00   0.0  0
 WF8  CONST_02  CAF   CAH  CAP  CAG     0.00   0.0  0
 WF8  CONST_03  CAH   CAP  CAG  CAE     0.00   0.0  0
 WF8  CONST_04  CAH   CAF  CAD  CAE     0.00   0.0  0
 WF8  CONST_05  CAP   CAG  CAE  CAD     0.00   0.0  0
 WF8  CONST_06  CAP   CAH  CAF  CAD     0.00   0.0  0
 WF8  CONST_07  NAO   CAI  NAK  CAQ     0.00   0.0  0
 WF8  CONST_08  CAI   NAO  NAL  CAQ     0.00   0.0  0
 WF8  CONST_09  NAO   NAL  CAQ  NAK     0.00   0.0  0
 WF8  CONST_10  NAL   NAO  CAI  NAK     0.00   0.0  0
 WF8  CONST_11  NAL   CAQ  NAK  CAI     0.00   0.0  0
 WF8  CONST_12  NAV   CAP  CAG  CAE   180.00   0.0  0
 WF8  CONST_13  NAV   CAP  CAH  CAF   180.00   0.0  0
 WF8  CONST_14  CAI   NAK  CAQ  CAS   180.00   0.0  0
 WF8  CONST_15  NAO   NAL  CAQ  CAS   180.00   0.0  0
 WF8  CONST_16  CAJ   CAT  NAV  CAP   180.00   0.0  0
 WF8  CONST_17  CAJ   CAT  NAV  NAM     0.00   0.0  0
 WF8  CONST_18  OAC   CAT  NAV  CAP     0.00   0.0  0
 WF8  CONST_19  OAC   CAT  NAV  NAM   180.00   0.0  0
 WF8  CONST_20  HAD   CAD  CAE  CAG   180.00   0.0  0
 WF8  CONST_21  HAH   CAH  CAP  CAG   180.00   0.0  0
 WF8  CONST_22  HAF   CAF  CAD  CAE   180.00   0.0  0
 WF8  CONST_23  HAG   CAG  CAE  CAD   180.00   0.0  0
 WF8  CONST_24  HAE   CAE  CAD  CAF   180.00   0.0  0
 WF8  CONST_25  HAI   CAI  NAK  CAQ   180.00   0.0  0
 WF8  CONST_26  HAO   NAO  NAL  CAQ   180.00   0.0  0
 WF8  Var_01    NAM   NAV  CAP  CAG   121.21  30.0  2
 WF8  Var_02    NAK   CAQ  CAS  NAM     2.78  30.0  2
 WF8  Var_03    CAU   NAN  CAR  CAJ     3.13  30.0  2
 WF8  Var_04    CAB   CAU  NAN  CAR    76.61  30.0  3
 WF8  Var_05    HAB1  CAB  CAU  NAN  -177.30  30.0  3
 WF8  Var_06    HAA1  CAA  CAU  NAN    58.69  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
 WF8  plan-1  CAS  0.020
 WF8  plan-1  CAQ  0.020
 WF8  plan-1  NAK  0.020
 WF8  plan-1  CAI  0.020
 WF8  plan-1  NAO  0.020
 WF8  plan-1  NAL  0.020
 WF8  plan-1  HAO  0.020
 WF8  plan-1  HAI  0.020
 WF8  plan-2  CAG  0.020
 WF8  plan-2  CAE  0.020
 WF8  plan-2  CAD  0.020
 WF8  plan-2  CAF  0.020
 WF8  plan-2  CAH  0.020
 WF8  plan-2  CAP  0.020
 WF8  plan-2  NAV  0.020
 WF8  plan-2  HAG  0.020
 WF8  plan-2  HAE  0.020
 WF8  plan-2  HAD  0.020
 WF8  plan-2  HAF  0.020
 WF8  plan-2  HAH  0.020
 WF8  plan-3  CAP  0.020
 WF8  plan-3  NAV  0.020
 WF8  plan-3  NAM  0.020
 WF8  plan-3  CAT  0.020
 WF8  plan-3  OAC  0.020
 WF8  plan-3  CAJ  0.020
 WF8  plan-3  CAR  0.020
 WF8  plan-3  NAN  0.020
 WF8  plan-3  CAS  0.020
 WF8  plan-3  CAQ  0.020
 WF8  plan-3  HAJ  0.020

