# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:42:39 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
#
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
 3KG  3KG  3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one  ligand  41  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3KG
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
 3KG  C12  C  CR16  0  -0.254   1.7488   3.5699  -1.2006
 3KG  C11  C  CR16  0  -0.258   2.0541   3.5672   0.1543
 3KG  C13  C  CR16  0  -0.261   2.0405   2.4552  -1.9768
 3KG  C19  C  CR16  0  -0.239  -2.0393   2.1586   0.2681
 3KG  C20  C  CR16  0  -0.286  -3.3393   1.7427   0.5264
 3KG  C10  C  CR16  0  -0.273   2.6404   2.4528   0.7376
 3KG  C14  C  CR16  0  -0.266   2.6384   1.3418  -1.4045
 3KG  C18  C  CR16  0  -0.257  -1.0409   1.2382   0.0113
 3KG  C5   C  CR15  0  -0.522   4.1772  -1.7999   1.1212
 3KG  C26  C  CR16  0  -0.336  -2.6322  -0.5523   0.2958
 3KG  C6   C  CR15  0  -0.061   5.1037  -0.8278   1.5204
 3KG  C21  C  CR6   0  -0.181  -3.6290   0.3874   0.5376
 3KG  C9   C  CR6   0   0.325   2.9268   1.3449  -0.0465
 3KG  C17  C  CR6   0   0.394  -1.3470  -0.1179   0.0220
 3KG  C4   C  CR5   0   0.453   3.1723  -1.0887   0.5013
 3KG  C28  C  CR16  0  -0.457   0.4454  -3.0866  -1.1812
 3KG  C27  C  CR16  0   0.060  -0.5498  -2.1999  -0.9497
 3KG  C3   C  CR6   0  -0.016   1.8800  -1.5366  -0.0095
 3KG  C2   C  CR6   0   0.393   1.7729  -2.8320  -0.6992
 3KG  N7   N  N     0  -0.266   4.7194   0.3811   1.1607
 3KG  N15  N  N     0  -0.192   0.8762  -0.7469   0.2033
 3KG  N8   N  NR5   0  -0.447   3.5499   0.2188   0.5470
 3KG  N16  N  NR6   0  -0.425  -0.3209  -1.0638  -0.2490
 3KG  O1   O  O     0  -0.454   2.7307  -3.5839  -0.8454
 3KG  F23  F  F     0  -0.311  -5.0284  -1.0080   1.8073
 3KG  F24  F  F     0  -0.299  -5.8566   0.8655   1.1485
 3KG  F25  F  F     0  -0.312  -5.5335  -0.7269  -0.2611
 3KG  H1   H  HCR6  0   0.265   1.2860   4.4381  -1.6503
 3KG  H2   H  HCR6  0   0.267   1.8272   4.4313   0.7645
 3KG  H3   H  HCR6  0   0.268   1.8128   2.4533  -3.0344
 3KG  H4   H  HCR6  0   0.277  -1.8077   3.2147   0.2568
 3KG  H5   H  HCR6  0   0.281  -4.1041   2.4822   0.7160
 3KG  H6   H  HCR6  0   0.273   2.8683   2.4420   1.7953
 3KG  H7   H  HCR6  0   0.277   2.8831   0.4815  -2.0143
 3KG  H8   H  HCR6  0   0.293  -0.0338   1.5674  -0.2012
 3KG  H9   H  HCR5  0   0.276   4.2172  -2.8611   1.2919
 3KG  H10  H  HCR6  0   0.307  -2.8522  -1.6115   0.3448
 3KG  H11  H  HCR5  0   0.271   6.0350  -0.9679   2.0472
 3KG  H12  H  HCR6  0   0.297   0.2373  -3.9799  -1.7533
 3KG  H13  H  HCR6  0   0.336  -1.5512  -2.3428  -1.3272
 3KG  C22  C  CT    0   1.057  -5.0145  -0.1124   0.8112

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
 3KG  F25  C22  single    1.340  0.020  1.340
 3KG  F23  C22  single    1.340  0.020  1.340
 3KG  C22  F24  single    1.334  0.020  1.334
 3KG  C22  C21  single    1.498  0.020  1.498
 3KG  C20  C21  aromatic  1.386  0.020  1.386
 3KG  C20  C19  aromatic  1.389  0.020  1.389
 3KG  C21  C26  aromatic  1.391  0.020  1.391
 3KG  C19  C18  aromatic  1.382  0.020  1.382
 3KG  C26  C17  aromatic  1.384  0.020  1.384
 3KG  C18  C17  aromatic  1.390  0.020  1.390
 3KG  C17  N16  single    1.422  0.020  1.422
 3KG  C27  N16  single    1.354  0.020  1.354
 3KG  C27  C28  double    1.353  0.020  1.353
 3KG  N16  N15  single    1.318  0.020  1.318
 3KG  C12  C13  aromatic  1.389  0.020  1.389
 3KG  C12  C11  aromatic  1.389  0.020  1.389
 3KG  C13  C14  aromatic  1.387  0.020  1.387
 3KG  C28  C2   single    1.435  0.020  1.435
 3KG  N15  C3   double    1.295  0.020  1.295
 3KG  C11  C10  aromatic  1.388  0.020  1.388
 3KG  C14  C9   aromatic  1.388  0.020  1.388
 3KG  C3   C2   single    1.471  0.020  1.471
 3KG  C3   C4   single    1.460  0.020  1.460
 3KG  C2   O1   double    1.226  0.020  1.226
 3KG  C10  C9   aromatic  1.387  0.020  1.387
 3KG  C9   N8   single    1.417  0.020  1.417
 3KG  C4   N8   aromatic  1.362  0.020  1.362
 3KG  C4   C5   aromatic  1.378  0.020  1.378
 3KG  N8   N7   aromatic  1.331  0.020  1.331
 3KG  C5   C6   aromatic  1.401  0.020  1.401
 3KG  N7   C6   aromatic  1.318  0.020  1.318
 3KG  C12  H1   single    0.930  0.020  1.080
 3KG  C11  H2   single    0.930  0.020  1.080
 3KG  C13  H3   single    0.930  0.020  1.080
 3KG  C19  H4   single    0.930  0.020  1.080
 3KG  C20  H5   single    0.930  0.020  1.080
 3KG  C10  H6   single    0.930  0.020  1.080
 3KG  C14  H7   single    0.930  0.020  1.080
 3KG  C18  H8   single    0.930  0.020  1.080
 3KG  C5   H9   single    0.930  0.020  1.080
 3KG  C26  H10  single    0.930  0.020  1.080
 3KG  C6   H11  single    0.930  0.020  1.080
 3KG  C28  H12  single    0.930  0.020  1.080
 3KG  C27  H13  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
 3KG  H1   C12  C13  120.10  3.000
 3KG  H1   C12  C11  120.07  3.000
 3KG  C13  C12  C11  119.82  3.000
 3KG  H2   C11  C10  119.53  3.000
 3KG  H2   C11  C12  120.17  3.000
 3KG  C10  C11  C12  120.29  3.000
 3KG  H3   C13  C14  119.51  3.000
 3KG  H3   C13  C12  120.22  3.000
 3KG  C14  C13  C12  120.26  3.000
 3KG  H4   C19  C18  119.60  3.000
 3KG  H4   C19  C20  119.65  3.000
 3KG  C18  C19  C20  120.74  3.000
 3KG  H5   C20  C21  121.31  3.000
 3KG  H5   C20  C19  119.35  3.000
 3KG  C21  C20  C19  119.33  3.000
 3KG  H6   C10  C9   120.07  3.000
 3KG  H6   C10  C11  120.52  3.000
 3KG  C9   C10  C11  119.40  3.000
 3KG  H7   C14  C9   120.39  3.000
 3KG  H7   C14  C13  120.19  3.000
 3KG  C9   C14  C13  119.42  3.000
 3KG  H8   C18  C17  120.26  3.000
 3KG  H8   C18  C19  120.45  3.000
 3KG  C17  C18  C19  119.28  3.000
 3KG  H9   C5   C4   127.41  3.000
 3KG  H9   C5   C6   127.94  3.000
 3KG  C4   C5   C6   104.61  3.000
 3KG  H10  C26  C17  120.31  3.000
 3KG  H10  C26  C21  120.49  3.000
 3KG  C17  C26  C21  119.19  3.000
 3KG  H11  C6   N7   120.25  3.000
 3KG  H11  C6   C5   128.29  3.000
 3KG  N7   C6   C5   111.45  3.000
 3KG  C22  C21  C26  117.97  3.000
 3KG  C26  C21  C20  120.63  3.000
 3KG  C22  C21  C20  121.40  3.000
 3KG  N8   C9   C14  119.94  3.000
 3KG  N8   C9   C10  119.25  3.000
 3KG  C14  C9   C10  120.79  3.000
 3KG  N16  C17  C26  119.94  3.000
 3KG  N16  C17  C18  119.25  3.000
 3KG  C26  C17  C18  120.81  3.000
 3KG  N8   C4   C3   123.49  3.000
 3KG  N8   C4   C5   106.15  3.000
 3KG  C3   C4   C5   130.12  3.000
 3KG  H12  C28  C2   120.16  3.000
 3KG  H12  C28  C27  119.38  3.000
 3KG  C2   C28  C27  120.44  3.000
 3KG  H13  C27  N16  116.66  3.000
 3KG  H13  C27  C28  122.39  3.000
 3KG  N16  C27  C28  120.93  3.000
 3KG  N15  C3   C2   123.89  3.000
 3KG  C2   C3   C4   119.90  3.000
 3KG  N15  C3   C4   116.20  3.000
 3KG  O1   C2   C3   122.60  3.000
 3KG  O1   C2   C28  125.00  3.000
 3KG  C3   C2   C28  112.39  3.000
 3KG  N8   N7   C6   105.67  3.000
 3KG  N16  N15  C3   120.06  3.000
 3KG  N7   N8   C4   112.10  3.000
 3KG  N7   N8   C9   118.85  3.000
 3KG  C4   N8   C9   128.83  3.000
 3KG  N15  N16  C27  122.18  3.000
 3KG  N15  N16  C17  115.47  3.000
 3KG  C27  N16  C17  122.33  3.000
 3KG  F25  C22  F24  107.09  3.000
 3KG  F24  C22  F23  107.19  3.000
 3KG  F25  C22  F23  106.52  3.000
 3KG  F24  C22  C21  112.68  3.000
 3KG  F23  C22  C21  111.62  3.000
 3KG  F25  C22  C21  111.41  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
 3KG  CONST_01  C9   C14  C13  C12     0.00   0.0  0
 3KG  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 3KG  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 3KG  CONST_04  C14  C9   C10  C11     0.00   0.0  0
 3KG  CONST_05  N8   C9   C10  C11   180.00   0.0  0
 3KG  CONST_06  C10  C11  C12  C13     0.00   0.0  0
 3KG  CONST_07  C10  C9   C14  C13     0.00   0.0  0
 3KG  CONST_08  N8   C9   C14  C13   180.00   0.0  0
 3KG  CONST_09  C26  C21  C20  C19     0.00   0.0  0
 3KG  CONST_10  C26  C17  C18  C19     0.00   0.0  0
 3KG  CONST_11  C17  C26  C21  C20     0.00   0.0  0
 3KG  CONST_12  C17  C18  C19  C20     0.00   0.0  0
 3KG  CONST_17  C21  C20  C19  C18     0.00   0.0  0
 3KG  CONST_18  C21  C26  C17  C18     0.00   0.0  0
 3KG  CONST_19  C9   N8   C4   C5    180.00   0.0  0
 3KG  CONST_20  N7   N8   C4   C5      0.00   0.0  0
 3KG  CONST_21  N8   N7   C6   C5      0.00   0.0  0
 3KG  CONST_22  N8   C4   C5   C6      0.00   0.0  0
 3KG  CONST_23  C9   N8   N7   C6    180.00   0.0  0
 3KG  CONST_24  C4   N8   N7   C6      0.00   0.0  0
 3KG  CONST_25  N7   C6   C5   C4      0.00   0.0  0
 3KG  CONST_26  N16  C17  C18  C19   180.00   0.0  0
 3KG  CONST_27  C3   C4   C5   C6    180.00   0.0  0
 3KG  CONST_28  N16  C17  C26  C21   180.00   0.0  0
 3KG  CONST_29  C3   C4   N8   C9      0.00   0.0  0
 3KG  CONST_30  N7   N8   C4   C3    180.00   0.0  0
 3KG  CONST_31  C22  C21  C20  C19   180.00   0.0  0
 3KG  CONST_32  C22  C21  C26  C17   180.00   0.0  0
 3KG  CONST_33  H7   C14  C13  C12   180.00   0.0  0
 3KG  CONST_34  H6   C10  C11  C12   180.00   0.0  0
 3KG  CONST_35  H3   C13  C12  C11   180.00   0.0  0
 3KG  CONST_36  H2   C11  C12  C13   180.00   0.0  0
 3KG  CONST_37  H10  C26  C21  C20   180.00   0.0  0
 3KG  CONST_38  H8   C18  C19  C20   180.00   0.0  0
 3KG  CONST_39  H1   C12  C11  C10   180.00   0.0  0
 3KG  CONST_40  H5   C20  C19  C18   180.00   0.0  0
 3KG  CONST_41  H4   C19  C20  C21   180.00   0.0  0
 3KG  CONST_42  H11  C6   C5   C4    180.00   0.0  0
 3KG  CONST_43  H9   C5   C4   C3      0.00   0.0  0
 3KG  Var_01    C27  N16  C17  C18  -143.18  30.0  2
 3KG  Var_02    N15  C3   C4   C5    139.45  30.0  3
 3KG  Var_03    F25  C22  C21  C20   114.74  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
 3KG  plan-1  C5   0.020
 3KG  plan-1  C6   0.020
 3KG  plan-1  C9   0.020
 3KG  plan-1  C4   0.020
 3KG  plan-1  C3   0.020
 3KG  plan-1  N7   0.020
 3KG  plan-1  N8   0.020
 3KG  plan-1  H9   0.020
 3KG  plan-1  H11  0.020
 3KG  plan-2  C12  0.020
 3KG  plan-2  C11  0.020
 3KG  plan-2  C13  0.020
 3KG  plan-2  C10  0.020
 3KG  plan-2  C14  0.020
 3KG  plan-2  C9   0.020
 3KG  plan-2  N8   0.020
 3KG  plan-2  H1   0.020
 3KG  plan-2  H2   0.020
 3KG  plan-2  H3   0.020
 3KG  plan-2  H6   0.020
 3KG  plan-2  H7   0.020
 3KG  plan-3  C19  0.020
 3KG  plan-3  C20  0.020
 3KG  plan-3  C18  0.020
 3KG  plan-3  C26  0.020
 3KG  plan-3  C21  0.020
 3KG  plan-3  C17  0.020
 3KG  plan-3  N16  0.020
 3KG  plan-3  H4   0.020
 3KG  plan-3  H5   0.020
 3KG  plan-3  H8   0.020
 3KG  plan-3  H10  0.020
 3KG  plan-3  C22  0.020
 3KG  plan-4  C17  0.020
 3KG  plan-4  C4   0.020
 3KG  plan-4  C28  0.020
 3KG  plan-4  C27  0.020
 3KG  plan-4  C3   0.020
 3KG  plan-4  C2   0.020
 3KG  plan-4  N15  0.020
 3KG  plan-4  N16  0.020
 3KG  plan-4  O1   0.020
 3KG  plan-4  H12  0.020
 3KG  plan-4  H13  0.020

