# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:49:59 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
#
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
 K51  K51  4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile  ligand  43  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K51
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
 K51  N4    N  NS    0  -0.255  -5.8309  -3.0388   0.5068
 K51  C13   C  CSP   0   0.051  -5.0456  -2.1965   0.4506
 K51  C10   C  CR6   0  -0.014  -4.0750  -1.1558   0.3842
 K51  C11   C  CR16  0  -0.221  -4.4583   0.1397   0.0311
 K51  C12   C  CR16  0  -0.326  -3.5120   1.1393  -0.0340
 K51  C7    C  CR6   0   0.084  -2.1621   0.8878   0.2571
 K51  C8    C  CR16  0  -0.305  -1.7946  -0.4186   0.6060
 K51  C9    C  CR16  0  -0.223  -2.7385  -1.4266   0.6696
 K51  C5    C  CR5   0   0.309  -1.2321   2.0010   0.2046
 K51  C6    C  CR15  0  -0.243  -1.4958   3.3655   0.1922
 K51  N3    N  N     0  -0.451  -0.3737   4.0966   0.1448
 K51  C1    C  CR56  0   0.489   0.6141   3.2120   0.1240
 K51  C2    C  CR16  0  -0.292   2.0135   3.3812   0.0586
 K51  C3    C  CR16  0  -0.321   2.7910   2.2760   0.0375
 K51  C4    C  CR6   0   0.541   2.1696   0.9788   0.0812
 K51  N1    N  N     0  -0.345   0.8708   0.8150   0.1417
 K51  N2    N  N     0  -0.407   0.1363   1.9322   0.1664
 K51  N5    N  NH1   0  -0.678   2.9616  -0.1090   0.0572
 K51  C14   C  CH1   0  -0.107   2.5145  -1.4865   0.1339
 K51  C15   C  CH2   0  -0.162   3.2580  -2.1816   1.2648
 K51  O1    O  OH1   0  -0.673   4.6287  -2.2421   0.9390
 K51  C16   C  CH1   0  -0.222   2.6381  -2.1865  -1.2318
 K51  C17   C  CH3   0  -0.672   2.2591  -3.6622  -1.1486
 K51  C18   C  CH3   0  -0.653   1.7791  -1.4825  -2.2786
 K51  H11   H  HCR6  0   0.282  -5.4920   0.3592  -0.1983
 K51  H12   H  HCR6  0   0.267  -3.8289   2.1305  -0.3280
 K51  H8    H  HCR6  0   0.292  -0.7669  -0.6530   0.8323
 K51  H9    H  HCR6  0   0.280  -2.4344  -2.4270   0.9461
 K51  H6    H  HCR5  0   0.269  -2.4689   3.8318   0.2335
 K51  H2    H  HCR6  0   0.293   2.4289   4.3787   0.0253
 K51  H3    H  HCR6  0   0.290   3.8691   2.3473  -0.0095
 K51  HN5   H  HNH1  0   0.395   3.9549   0.0454   0.0016
 K51  H14   H  HCH1  0   0.266   1.4599  -1.4740   0.4181
 K51  H151  H  HCH2  0   0.218   3.0872  -1.6120   2.1864
 K51  H152  H  HCH2  0   0.209   2.8320  -3.1787   1.4252
 K51  HO1   H  HOH1  0   0.460   5.1111  -2.5524   1.7102
 K51  H16   H  HCH1  0   0.221   3.6837  -2.1229  -1.5516
 K51  H171  H  HCH3  0   0.216   1.2454  -3.7914  -0.7609
 K51  H172  H  HCH3  0   0.233   2.2885  -4.1158  -2.1400
 K51  H173  H  HCH3  0   0.234   2.9365  -4.2319  -0.5127
 K51  H181  H  HCH3  0   0.229   2.0713  -0.4417  -2.4180
 K51  H182  H  HCH3  0   0.228   1.8734  -1.9794  -3.2455
 K51  H183  H  HCH3  0   0.214   0.7234  -1.4996  -1.9977

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
 K51  N4   C13   triple    1.153  0.020  1.153
 K51  C13  C10   single    1.425  0.020  1.425
 K51  C10  C9    aromatic  1.393  0.020  1.393
 K51  C10  C11   aromatic  1.396  0.020  1.396
 K51  C11  C12   aromatic  1.378  0.020  1.378
 K51  C11  H11   single    0.930  0.020  1.080
 K51  C12  C7    aromatic  1.404  0.020  1.404
 K51  C12  H12   single    0.930  0.020  1.080
 K51  C7   C8    aromatic  1.401  0.020  1.401
 K51  C7   C5    single    1.451  0.020  1.451
 K51  C8   C9    aromatic  1.382  0.020  1.382
 K51  C8   H8    single    0.930  0.020  1.080
 K51  C9   H9    single    0.930  0.020  1.080
 K51  C5   N2    aromatic  1.371  0.020  1.371
 K51  C5   C6    aromatic  1.390  0.020  1.390
 K51  C6   N3    aromatic  1.340  0.020  1.340
 K51  C6   H6    single    0.930  0.020  1.080
 K51  N3   C1    aromatic  1.326  0.020  1.326
 K51  C1   C2    aromatic  1.411  0.020  1.411
 K51  C1   N2    aromatic  1.367  0.020  1.367
 K51  C2   C3    aromatic  1.351  0.020  1.351
 K51  C2   H2    single    0.930  0.020  1.080
 K51  C3   C4    aromatic  1.439  0.020  1.439
 K51  C3   H3    single    0.930  0.020  1.080
 K51  C4   N5    single    1.346  0.020  1.346
 K51  C4   N1    aromatic  1.311  0.020  1.311
 K51  N1   N2    aromatic  1.337  0.020  1.337
 K51  N5   C14   single    1.450  0.020  1.450
 K51  N5   HN5   single    0.860  0.020  1.020
 K51  C14  C16   single    1.540  0.020  1.540
 K51  C14  C15   single    1.521  0.020  1.521
 K51  C14  H14   single    0.970  0.020  1.090
 K51  C15  O1    single    1.410  0.020  1.410
 K51  C15  H151  single    0.970  0.020  1.090
 K51  C15  H152  single    0.970  0.020  1.090
 K51  O1   HO1   single    0.850  0.020  0.980
 K51  C16  C18   single    1.526  0.020  1.526
 K51  C16  C17   single    1.526  0.020  1.526
 K51  C16  H16   single    0.970  0.020  1.090
 K51  C17  H171  single    0.970  0.020  1.090
 K51  C17  H172  single    0.970  0.020  1.090
 K51  C17  H173  single    0.970  0.020  1.090
 K51  C18  H181  single    0.970  0.020  1.090
 K51  C18  H182  single    0.970  0.020  1.090
 K51  C18  H183  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
 K51  C10   C13  N4    180.00  3.000
 K51  C9    C10  C11   119.70  3.000
 K51  C11   C10  C13   120.16  3.000
 K51  C9    C10  C13   120.13  3.000
 K51  H11   C11  C12   119.94  3.000
 K51  H11   C11  C10   120.29  3.000
 K51  C12   C11  C10   119.76  3.000
 K51  H12   C12  C7    120.16  3.000
 K51  H12   C12  C11   118.46  3.000
 K51  C7    C12  C11   121.38  3.000
 K51  C5    C7   C8    123.78  3.000
 K51  C5    C7   C12   118.12  3.000
 K51  C8    C7   C12   118.09  3.000
 K51  H8    C8   C9    118.86  3.000
 K51  H8    C8   C7    120.33  3.000
 K51  C9    C8   C7    120.81  3.000
 K51  H9    C9   C8    119.62  3.000
 K51  H9    C9   C10   120.13  3.000
 K51  C8    C9   C10   120.25  3.000
 K51  N2    C5   C6    103.79  3.000
 K51  C6    C5   C7    129.18  3.000
 K51  N2    C5   C7    127.03  3.000
 K51  H6    C6   N3    121.36  3.000
 K51  H6    C6   C5    126.48  3.000
 K51  N3    C6   C5    112.15  3.000
 K51  C1    N3   C6    105.09  3.000
 K51  N2    C1   C2    117.41  3.000
 K51  N2    C1   N3    111.33  3.000
 K51  C2    C1   N3    131.25  3.000
 K51  H2    C2   C3    122.21  3.000
 K51  H2    C2   C1    119.55  3.000
 K51  C3    C2   C1    118.24  3.000
 K51  H3    C3   C4    119.42  3.000
 K51  H3    C3   C2    121.35  3.000
 K51  C4    C3   C2    119.23  3.000
 K51  N5    C4   N1    118.88  3.000
 K51  N1    C4   C3    122.82  3.000
 K51  N5    C4   C3    118.29  3.000
 K51  N2    N1   C4    116.16  3.000
 K51  N1    N2   C1    126.14  3.000
 K51  N1    N2   C5    126.21  3.000
 K51  C1    N2   C5    107.63  3.000
 K51  HN5   N5   C14   116.92  3.000
 K51  HN5   N5   C4    117.23  3.000
 K51  C14   N5   C4    125.83  3.000
 K51  H14   C14  C16   108.27  3.000
 K51  H14   C14  C15   106.48  3.000
 K51  C16   C14  C15   114.35  3.000
 K51  H14   C14  N5    107.49  3.000
 K51  C15   C14  N5    108.82  3.000
 K51  C16   C14  N5    111.11  3.000
 K51  H152  C15  H151  106.79  3.000
 K51  H152  C15  O1    111.87  3.000
 K51  H151  C15  O1    111.58  3.000
 K51  H152  C15  C14   109.54  3.000
 K51  H151  C15  C14   108.13  3.000
 K51  O1    C15  C14   108.84  3.000
 K51  HO1   O1   C15   108.44  3.000
 K51  H16   C16  C18   108.07  3.000
 K51  H16   C16  C17   108.02  3.000
 K51  C18   C16  C17   110.10  3.000
 K51  H16   C16  C14   108.01  3.000
 K51  C17   C16  C14   111.80  3.000
 K51  C18   C16  C14   110.70  3.000
 K51  H173  C17  H172  107.23  3.000
 K51  H173  C17  H171  107.92  3.000
 K51  H172  C17  H171  107.35  3.000
 K51  H173  C17  C16   112.52  3.000
 K51  H172  C17  C16   110.24  3.000
 K51  H171  C17  C16   111.35  3.000
 K51  H183  C18  H182  107.71  3.000
 K51  H183  C18  H181  107.87  3.000
 K51  H182  C18  H181  107.36  3.000
 K51  H183  C18  C16   111.12  3.000
 K51  H182  C18  C16   110.43  3.000
 K51  H181  C18  C16   112.16  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
 K51  CONST_01  C7    C8   C9   C10    0.00   0.0  0
 K51  CONST_02  C7    C12  C11  C10    0.00   0.0  0
 K51  CONST_03  C8    C9   C10  C11    0.00   0.0  0
 K51  CONST_04  C8    C7   C12  C11    0.00   0.0  0
 K51  CONST_05  C5    C7   C12  C11  180.00   0.0  0
 K51  CONST_06  C9    C10  C11  C12    0.00   0.0  0
 K51  CONST_07  C9    C8   C7   C12    0.00   0.0  0
 K51  CONST_10  C1    N2   C5   C7   180.00   0.0  0
 K51  CONST_11  N1    N2   C5   C7     0.00   0.0  0
 K51  CONST_12  N3    C6   C5   C7   180.00   0.0  0
 K51  CONST_15  C5    C7   C8   C9   180.00   0.0  0
 K51  CONST_16  N3    C1   N2   C5     0.00   0.0  0
 K51  CONST_17  C2    C1   N2   C5   180.00   0.0  0
 K51  CONST_18  C4    N1   N2   C5   180.00   0.0  0
 K51  CONST_19  C1    N3   C6   C5     0.00   0.0  0
 K51  CONST_20  C1    N2   C5   C6     0.00   0.0  0
 K51  CONST_21  N1    N2   C5   C6   180.00   0.0  0
 K51  CONST_22  C2    C1   N3   C6   180.00   0.0  0
 K51  CONST_23  N2    C1   N3   C6     0.00   0.0  0
 K51  CONST_24  N2    C5   C6   N3     0.00   0.0  0
 K51  CONST_25  C3    C2   C1   N3   180.00   0.0  0
 K51  CONST_26  N1    N2   C1   N3   180.00   0.0  0
 K51  CONST_27  C4    C3   C2   C1     0.00   0.0  0
 K51  CONST_28  C4    N1   N2   C1     0.00   0.0  0
 K51  CONST_29  N1    N2   C1   C2     0.00   0.0  0
 K51  CONST_30  N1    C4   C3   C2     0.00   0.0  0
 K51  CONST_31  N2    C1   C2   C3     0.00   0.0  0
 K51  CONST_32  N2    N1   C4   C3     0.00   0.0  0
 K51  CONST_33  C8    C9   C10  C13  180.00   0.0  0
 K51  CONST_34  C12   C11  C10  C13  180.00   0.0  0
 K51  CONST_35  N5    C4   C3   C2   180.00   0.0  0
 K51  CONST_36  N5    C4   N1   N2   180.00   0.0  0
 K51  CONST_37  H8    C8   C9   C10  180.00   0.0  0
 K51  CONST_38  H12   C12  C11  C10  180.00   0.0  0
 K51  CONST_39  H9    C9   C10  C11  180.00   0.0  0
 K51  CONST_40  H11   C11  C12  C7   180.00   0.0  0
 K51  CONST_41  H6    C6   C5   C7     0.00   0.0  0
 K51  CONST_42  H2    C2   C1   N3     0.00   0.0  0
 K51  CONST_43  H3    C3   C2   C1   180.00   0.0  0
 K51  CONST_44  C14   N5   C4   C3   180.00   0.0  0
 K51  CONST_45  C14   N5   C4   N1     0.00   0.0  0
 K51  CONST_46  HN5   N5   C4   C3     0.00   0.0  0
 K51  Var_01    H181  C18  C16  C14   60.04  30.0  3
 K51  Var_02    H171  C17  C16  C14   57.04  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K51  chir_01  C14  N5  C16  C15  negativ

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
 K51  plan-1  N4   0.020
 K51  plan-1  C13  0.020
 K51  plan-1  C10  0.020
 K51  plan-1  C11  0.020
 K51  plan-1  C12  0.020
 K51  plan-1  C7   0.020
 K51  plan-1  C8   0.020
 K51  plan-1  C9   0.020
 K51  plan-1  C5   0.020
 K51  plan-1  H11  0.020
 K51  plan-1  H12  0.020
 K51  plan-1  H8   0.020
 K51  plan-1  H9   0.020
 K51  plan-2  C7   0.020
 K51  plan-2  C5   0.020
 K51  plan-2  C6   0.020
 K51  plan-2  N3   0.020
 K51  plan-2  C1   0.020
 K51  plan-2  C2   0.020
 K51  plan-2  C3   0.020
 K51  plan-2  C4   0.020
 K51  plan-2  N1   0.020
 K51  plan-2  N2   0.020
 K51  plan-2  N5   0.020
 K51  plan-2  H6   0.020
 K51  plan-2  H2   0.020
 K51  plan-2  H3   0.020
 K51  plan-3  C4   0.020
 K51  plan-3  N5   0.020
 K51  plan-3  C14  0.020
 K51  plan-3  HN5  0.020

