# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:27:22 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 5-methoxy-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: COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F
#
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
 3KB  3KB  5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one  ligand  45  30  .  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_3KB
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
 3KB  C26  C  CR16  0  -0.253   1.9005   3.6032  -1.7176
 3KB  C25  C  CR16  0  -0.258   2.2583   3.8245  -0.3937
 3KB  C27  C  CR16  0  -0.260   2.1121   2.3558  -2.2913
 3KB  C14  C  CR16  0  -0.238  -1.9118   2.6235   0.1243
 3KB  C13  C  CR16  0  -0.288  -3.2236   2.2962   0.4437
 3KB  C24  C  CR16  0  -0.274   2.8153   2.8022   0.3615
 3KB  C28  C  CR16  0  -0.266   2.6799   1.3319  -1.5473
 3KB  C15  C  CR16  0  -0.262  -0.9521   1.6398  -0.0192
 3KB  C19  C  CR15  0  -0.527   4.1585  -1.3930   1.4511
 3KB  C7   C  CR16  0  -0.337  -2.6072  -0.0355   0.5024
 3KB  C20  C  CR15  0  -0.062   5.1320  -0.4094   1.6706
 3KB  C8   C  CR6   0  -0.179  -3.5644   0.9659   0.6292
 3KB  C23  C  CR6   0   0.324   3.0196   1.5594  -0.2204
 3KB  C6   C  CR6   0   0.397  -1.3084   0.3088   0.1702
 3KB  C18  C  CR5   0   0.461   3.1752  -0.7540   0.7275
 3KB  C4   C  CR16  0  -0.113  -0.6168  -1.9240  -0.4934
 3KB  C17  C  CR6   0  -0.046   1.8588  -1.2244   0.3043
 3KB  C3   C  CR6   0   0.245   0.3443  -2.8814  -0.5936
 3KB  C29  C  CR6   0   0.321   1.7015  -2.5895  -0.1757
 3KB  C1   C  CH3   0  -0.450  -1.1473  -4.4689  -1.4934
 3KB  N21  N  N     0  -0.268   4.7935   0.7373   1.1154
 3KB  N16  N  N     0  -0.194   0.8849  -0.3681   0.4111
 3KB  N22  N  NR5   0  -0.449   3.6086   0.5236   0.5459
 3KB  N5   N  NR6   0  -0.412  -0.3174  -0.7004   0.0255
 3KB  O30  O  O     0  -0.444   2.6141  -3.4050  -0.2356
 3KB  O2   O  O2    0  -0.442   0.1599  -4.1048  -1.0829
 3KB  F10  F  F     0  -0.311  -5.0015  -0.1511   2.1139
 3KB  F11  F  F     0  -0.299  -5.7775   1.6031   1.1385
 3KB  F12  F  F     0  -0.312  -5.4990  -0.2173   0.0255
 3KB  H1   H  HCR6  0   0.265   1.4592   4.4013  -2.2999
 3KB  H2   H  HCR6  0   0.267   2.0962   4.7945   0.0576
 3KB  H3   H  HCR6  0   0.267   1.8437   2.1781  -3.3241
 3KB  H4   H  HCR6  0   0.278  -1.6397   3.6592  -0.0245
 3KB  H5   H  HCR6  0   0.281  -3.9569   3.0835   0.5425
 3KB  H6   H  HCR6  0   0.273   3.0846   2.9666   1.3963
 3KB  H7   H  HCR6  0   0.278   2.8638   0.3658  -1.9995
 3KB  H8   H  HCR6  0   0.294   0.0635   1.9010  -0.2798
 3KB  H9   H  HCR5  0   0.274   4.1552  -2.4111   1.7988
 3KB  H10  H  HCR6  0   0.306  -2.8703  -1.0695   0.6861
 3KB  H11  H  HCR5  0   0.270   6.0648  -0.4997   2.2058
 3KB  H12  H  HCR6  0   0.338  -1.6314  -2.0615  -0.8345
 3KB  H13  H  HCH3  0   0.239  -1.8620  -4.3855  -0.6708
 3KB  H14  H  HCH3  0   0.240  -1.4916  -3.8552  -2.3296
 3KB  H15  H  HCH3  0   0.272  -1.0939  -5.5052  -1.8142
 3KB  C9   C  CT    0   1.057  -4.9635   0.5588   0.9781

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
 3KB  F10  C9   single    1.340  0.020  1.340
 3KB  F12  C9   single    1.340  0.020  1.340
 3KB  C9   F11  single    1.334  0.020  1.334
 3KB  C9   C8   single    1.498  0.020  1.498
 3KB  C13  C8   aromatic  1.386  0.020  1.386
 3KB  C13  C14  aromatic  1.389  0.020  1.389
 3KB  C8   C7   aromatic  1.391  0.020  1.391
 3KB  C14  C15  aromatic  1.382  0.020  1.382
 3KB  C7   C6   aromatic  1.384  0.020  1.384
 3KB  C15  C6   aromatic  1.391  0.020  1.391
 3KB  C6   N5   single    1.422  0.020  1.422
 3KB  C1   O2   single    1.418  0.020  1.418
 3KB  C4   N5   single    1.362  0.020  1.362
 3KB  C4   C3   double    1.360  0.020  1.360
 3KB  N5   N16  single    1.306  0.020  1.306
 3KB  C26  C27  aromatic  1.389  0.020  1.389
 3KB  C26  C25  aromatic  1.389  0.020  1.389
 3KB  C3   O2   single    1.330  0.020  1.330
 3KB  C3   C29  single    1.450  0.020  1.450
 3KB  N16  C17  double    1.301  0.020  1.301
 3KB  C27  C28  aromatic  1.387  0.020  1.387
 3KB  C25  C24  aromatic  1.388  0.020  1.388
 3KB  C28  C23  aromatic  1.388  0.020  1.388
 3KB  C17  C29  single    1.456  0.020  1.456
 3KB  C17  C18  single    1.461  0.020  1.461
 3KB  C29  O30  double    1.225  0.020  1.225
 3KB  C24  C23  aromatic  1.387  0.020  1.387
 3KB  C23  N22  single    1.417  0.020  1.417
 3KB  C18  N22  aromatic  1.361  0.020  1.361
 3KB  C18  C19  aromatic  1.378  0.020  1.378
 3KB  N22  N21  aromatic  1.332  0.020  1.332
 3KB  C19  C20  aromatic  1.401  0.020  1.401
 3KB  N21  C20  aromatic  1.318  0.020  1.318
 3KB  C26  H1   single    0.930  0.020  1.080
 3KB  C25  H2   single    0.930  0.020  1.080
 3KB  C27  H3   single    0.930  0.020  1.080
 3KB  C14  H4   single    0.930  0.020  1.080
 3KB  C13  H5   single    0.930  0.020  1.080
 3KB  C24  H6   single    0.930  0.020  1.080
 3KB  C28  H7   single    0.930  0.020  1.080
 3KB  C15  H8   single    0.930  0.020  1.080
 3KB  C19  H9   single    0.930  0.020  1.080
 3KB  C7   H10  single    0.930  0.020  1.080
 3KB  C20  H11  single    0.930  0.020  1.080
 3KB  C4   H12  single    0.930  0.020  1.080
 3KB  C1   H13  single    0.970  0.020  1.090
 3KB  C1   H14  single    0.970  0.020  1.090
 3KB  C1   H15  single    0.970  0.020  1.090

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
 3KB  H1   C26  C27  120.14  3.000
 3KB  H1   C26  C25  120.03  3.000
 3KB  C27  C26  C25  119.83  3.000
 3KB  H2   C25  C24  119.57  3.000
 3KB  H2   C25  C26  120.12  3.000
 3KB  C24  C25  C26  120.31  3.000
 3KB  H3   C27  C28  119.50  3.000
 3KB  H3   C27  C26  120.26  3.000
 3KB  C28  C27  C26  120.24  3.000
 3KB  H4   C14  C15  119.53  3.000
 3KB  H4   C14  C13  119.67  3.000
 3KB  C15  C14  C13  120.79  3.000
 3KB  H5   C13  C8   121.36  3.000
 3KB  H5   C13  C14  119.35  3.000
 3KB  C8   C13  C14  119.29  3.000
 3KB  H6   C24  C23  120.04  3.000
 3KB  H6   C24  C25  120.57  3.000
 3KB  C23  C24  C25  119.39  3.000
 3KB  H7   C28  C23  120.25  3.000
 3KB  H7   C28  C27  120.28  3.000
 3KB  C23  C28  C27  119.46  3.000
 3KB  H8   C15  C6   120.33  3.000
 3KB  H8   C15  C14  120.38  3.000
 3KB  C6   C15  C14  119.29  3.000
 3KB  H9   C19  C18  127.33  3.000
 3KB  H9   C19  C20  128.01  3.000
 3KB  C18  C19  C20  104.63  3.000
 3KB  H10  C7   C6   120.42  3.000
 3KB  H10  C7   C8   120.32  3.000
 3KB  C6   C7   C8   119.24  3.000
 3KB  H11  C20  N21  120.24  3.000
 3KB  H11  C20  C19  128.27  3.000
 3KB  N21  C20  C19  111.48  3.000
 3KB  C9   C8   C7   117.91  3.000
 3KB  C7   C8   C13  120.64  3.000
 3KB  C9   C8   C13  121.45  3.000
 3KB  N22  C23  C28  119.93  3.000
 3KB  N22  C23  C24  119.29  3.000
 3KB  C28  C23  C24  120.77  3.000
 3KB  N5   C6   C7   120.12  3.000
 3KB  N5   C6   C15  119.14  3.000
 3KB  C7   C6   C15  120.74  3.000
 3KB  N22  C18  C17  123.40  3.000
 3KB  N22  C18  C19  106.14  3.000
 3KB  C17  C18  C19  130.24  3.000
 3KB  H12  C4   N5   116.20  3.000
 3KB  H12  C4   C3   123.46  3.000
 3KB  N5   C4   C3   120.32  3.000
 3KB  N16  C17  C29  124.29  3.000
 3KB  C29  C17  C18  119.67  3.000
 3KB  N16  C17  C18  116.03  3.000
 3KB  O2   C3   C29  114.89  3.000
 3KB  C29  C3   C4   119.90  3.000
 3KB  O2   C3   C4   125.19  3.000
 3KB  O30  C29  C3   123.31  3.000
 3KB  O30  C29  C17  124.04  3.000
 3KB  C3   C29  C17  112.65  3.000
 3KB  H15  C1   H14  108.98  3.000
 3KB  H15  C1   H13  109.10  3.000
 3KB  H14  C1   H13  109.09  3.000
 3KB  H15  C1   O2   106.57  3.000
 3KB  H14  C1   O2   111.58  3.000
 3KB  H13  C1   O2   111.43  3.000
 3KB  N22  N21  C20  105.60  3.000
 3KB  N5   N16  C17  119.83  3.000
 3KB  N21  N22  C18  112.14  3.000
 3KB  N21  N22  C23  118.94  3.000
 3KB  C18  N22  C23  128.75  3.000
 3KB  N16  N5   C4   122.92  3.000
 3KB  N16  N5   C6   115.54  3.000
 3KB  C4   N5   C6   121.54  3.000
 3KB  C1   O2   C3   118.06  3.000
 3KB  F12  C9   F11  107.16  3.000
 3KB  F11  C9   F10  107.19  3.000
 3KB  F12  C9   F10  106.52  3.000
 3KB  F11  C9   C8   112.65  3.000
 3KB  F12  C9   C8   111.40  3.000
 3KB  F10  C9   C8   111.58  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
 3KB  CONST_01  C23  C28  C27  C26     0.00   0.0  0
 3KB  CONST_02  C23  C24  C25  C26     0.00   0.0  0
 3KB  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 3KB  CONST_04  C28  C23  C24  C25     0.00   0.0  0
 3KB  CONST_05  N22  C23  C24  C25   180.00   0.0  0
 3KB  CONST_06  C24  C25  C26  C27     0.00   0.0  0
 3KB  CONST_07  C24  C23  C28  C27     0.00   0.0  0
 3KB  CONST_08  N22  C23  C28  C27   180.00   0.0  0
 3KB  CONST_09  C7   C8   C13  C14     0.00   0.0  0
 3KB  CONST_10  C7   C6   C15  C14     0.00   0.0  0
 3KB  CONST_11  C6   C7   C8   C13     0.00   0.0  0
 3KB  CONST_12  C6   C15  C14  C13     0.00   0.0  0
 3KB  CONST_17  C8   C13  C14  C15     0.00   0.0  0
 3KB  CONST_18  C8   C7   C6   C15     0.00   0.0  0
 3KB  CONST_19  C23  N22  C18  C19   180.00   0.0  0
 3KB  CONST_20  N21  N22  C18  C19     0.00   0.0  0
 3KB  CONST_21  N22  N21  C20  C19     0.00   0.0  0
 3KB  CONST_22  N22  C18  C19  C20     0.00   0.0  0
 3KB  CONST_23  C23  N22  N21  C20   180.00   0.0  0
 3KB  CONST_24  C18  N22  N21  C20     0.00   0.0  0
 3KB  CONST_25  N21  C20  C19  C18     0.00   0.0  0
 3KB  CONST_26  N5   C6   C15  C14   180.00   0.0  0
 3KB  CONST_27  C17  C18  C19  C20   180.00   0.0  0
 3KB  CONST_28  N5   C6   C7   C8    180.00   0.0  0
 3KB  CONST_29  C17  C18  N22  C23     0.00   0.0  0
 3KB  CONST_30  N21  N22  C18  C17   180.00   0.0  0
 3KB  CONST_31  C9   C8   C13  C14   180.00   0.0  0
 3KB  CONST_32  C9   C8   C7   C6    180.00   0.0  0
 3KB  CONST_33  H7   C28  C27  C26   180.00   0.0  0
 3KB  CONST_34  H6   C24  C25  C26   180.00   0.0  0
 3KB  CONST_35  H3   C27  C26  C25   180.00   0.0  0
 3KB  CONST_36  H2   C25  C26  C27   180.00   0.0  0
 3KB  CONST_37  H10  C7   C8   C13   180.00   0.0  0
 3KB  CONST_38  H8   C15  C14  C13   180.00   0.0  0
 3KB  CONST_39  H1   C26  C25  C24   180.00   0.0  0
 3KB  CONST_40  H5   C13  C14  C15   180.00   0.0  0
 3KB  CONST_41  H4   C14  C13  C8    180.00   0.0  0
 3KB  CONST_42  H11  C20  C19  C18   180.00   0.0  0
 3KB  CONST_43  H9   C19  C18  C17     0.00   0.0  0
 3KB  Var_01    C4   N5   C6   C15  -144.92  30.0  2
 3KB  Var_02    N16  C17  C18  C19   138.37  30.0  2
 3KB  Var_03    F10  C9   C8   C13  -123.44  30.0  3
 3KB  Var_04    H13  C1   O2   C3    -58.58  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
 3KB  plan-1  C19  0.020
 3KB  plan-1  C20  0.020
 3KB  plan-1  C23  0.020
 3KB  plan-1  C18  0.020
 3KB  plan-1  C17  0.020
 3KB  plan-1  N21  0.020
 3KB  plan-1  N22  0.020
 3KB  plan-1  H9   0.020
 3KB  plan-1  H11  0.020
 3KB  plan-2  C26  0.020
 3KB  plan-2  C25  0.020
 3KB  plan-2  C27  0.020
 3KB  plan-2  C24  0.020
 3KB  plan-2  C28  0.020
 3KB  plan-2  C23  0.020
 3KB  plan-2  N22  0.020
 3KB  plan-2  H1   0.020
 3KB  plan-2  H2   0.020
 3KB  plan-2  H3   0.020
 3KB  plan-2  H6   0.020
 3KB  plan-2  H7   0.020
 3KB  plan-3  C14  0.020
 3KB  plan-3  C13  0.020
 3KB  plan-3  C15  0.020
 3KB  plan-3  C7   0.020
 3KB  plan-3  C8   0.020
 3KB  plan-3  C6   0.020
 3KB  plan-3  N5   0.020
 3KB  plan-3  H4   0.020
 3KB  plan-3  H5   0.020
 3KB  plan-3  H8   0.020
 3KB  plan-3  H10  0.020
 3KB  plan-3  C9   0.020
 3KB  plan-4  C6   0.020
 3KB  plan-4  C18  0.020
 3KB  plan-4  C4   0.020
 3KB  plan-4  C17  0.020
 3KB  plan-4  C3   0.020
 3KB  plan-4  C29  0.020
 3KB  plan-4  N16  0.020
 3KB  plan-4  N5   0.020
 3KB  plan-4  O30  0.020
 3KB  plan-4  O2   0.020
 3KB  plan-4  H12  0.020

