# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:23:54 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
#
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
 J4M  J4M  N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine  ligand  42  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J4M
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
 J4M  C5   C  CR6   0   0.532   0.2568   1.8532   0.0361
 J4M  C6   C  CR16  0  -0.321   0.5890   3.2223  -0.2502
 J4M  C7   C  CR16  0  -0.296   1.8650   3.5366  -0.5724
 J4M  C8   C  CR56  0   0.480   2.8203   2.4998  -0.6107
 J4M  C10  C  CR15  0  -0.240   4.5066   1.2229  -0.7554
 J4M  C13  C  CR15  0  -0.556   2.4052  -1.8429   0.3969
 J4M  C15  C  CH3   0  -0.737   2.3897  -4.3979   0.9270
 J4M  C21  C  CR6   0  -0.102  -2.9276   0.0769   0.2884
 J4M  C22  C  CR16  0  -0.277  -3.9705   0.0798   1.2073
 J4M  C24  C  CR6   0   0.535  -5.5803  -0.1198  -0.5297
 J4M  C26  C  CR16  0  -0.556  -4.5864  -0.1284  -1.4903
 J4M  C1   C  CH3   0  -0.679  -1.1853  -0.1082   2.1402
 J4M  C11  C  CR5   0   0.294   3.4565   0.3974  -0.3880
 J4M  C12  C  CR5   0   0.210   3.4320  -1.0254  -0.1244
 J4M  C14  C  CR5   0   0.386   2.9543  -3.1047   0.4594
 J4M  C2   C  CH1   0  -0.134  -1.4717   0.2114   0.6766
 J4M  C23  C  CR16  0  -0.410  -5.2998  -0.0180   0.8166
 J4M  C27  C  CR6   0   0.565  -3.2821  -0.0267  -1.0519
 J4M  F28  F  F     0  -0.301  -2.3128  -0.0343  -1.9762
 J4M  N16  N  NR15  0  -0.465   4.2103  -2.9765  -0.0057
 J4M  N17  N  N     0  -0.308   4.5243  -1.7384  -0.3651
 J4M  N19  N  N     0  -0.409   2.3853   1.2358  -0.3036
 J4M  N20  N  N     0  -0.343   1.1361   0.8848   0.0255
 J4M  N4   N  NH1   0  -0.672  -1.0318   1.5439   0.3058
 J4M  N9   N  N     0  -0.454   4.1137   2.5033  -0.8898
 J4M  H1   H  HCR6  0   0.287  -0.1847   3.9767  -0.2135
 J4M  H2   H  HCR6  0   0.291   2.1671   4.5491  -0.8005
 J4M  H3   H  HCR5  0   0.260   5.5299   0.9204  -0.9179
 J4M  H4   H  HCR5  0   0.274   1.4112  -1.5561   0.6898
 J4M  H5   H  HCH3  0   0.258   2.4352  -5.1605   0.1489
 J4M  H6   H  HCH3  0   0.259   2.9321  -4.7781   1.7935
 J4M  H7   H  HCH3  0   0.260   1.3481  -4.2710   1.2125
 J4M  H8   H  HCR6  0   0.278  -3.7552   0.1595   2.2638
 J4M  H9   H  HCR6  0   0.303  -4.8174  -0.2124  -2.5442
 J4M  H10  H  HCH3  0   0.233  -1.6738   0.5932   2.8171
 J4M  H11  H  HCH3  0   0.240  -1.5159  -1.1164   2.3910
 J4M  H12  H  HCH3  0   0.253  -0.1124  -0.0528   2.3199
 J4M  H13  H  HCH1  0   0.268  -0.8957  -0.4917   0.0705
 J4M  H14  H  HCR6  0   0.286  -6.0949  -0.0140   1.5492
 J4M  H15  H  HNR5  0   0.417   4.8955  -3.7086  -0.1067
 J4M  H16  H  HNH1  0   0.401  -1.6542   2.3096   0.5085
 J4M  F25  F  F     0  -0.308  -6.8543  -0.2136  -0.9311

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
 J4M  F25  C24  single    1.339  0.020  1.339
 J4M  C24  C26  aromatic  1.382  0.020  1.382
 J4M  C24  C23  aromatic  1.379  0.020  1.379
 J4M  N16  C14  aromatic  1.345  0.020  1.345
 J4M  N16  N17  aromatic  1.327  0.020  1.327
 J4M  C15  C14  single    1.487  0.020  1.487
 J4M  C26  C27  aromatic  1.380  0.020  1.380
 J4M  C23  C22  aromatic  1.389  0.020  1.389
 J4M  C14  C13  aromatic  1.378  0.020  1.378
 J4M  N17  C12  aromatic  1.326  0.020  1.326
 J4M  C13  C12  aromatic  1.412  0.020  1.412
 J4M  C12  C11  single    1.447  0.020  1.447
 J4M  C27  F28  single    1.339  0.020  1.339
 J4M  C27  C21  aromatic  1.390  0.020  1.390
 J4M  C22  C21  aromatic  1.390  0.020  1.390
 J4M  C11  C10  aromatic  1.385  0.020  1.385
 J4M  C11  N19  aromatic  1.363  0.020  1.363
 J4M  C10  N9   aromatic  1.346  0.020  1.346
 J4M  C21  C2   single    1.513  0.020  1.513
 J4M  N19  N20  aromatic  1.339  0.020  1.339
 J4M  N19  C8   aromatic  1.372  0.020  1.372
 J4M  N9   C8   aromatic  1.323  0.020  1.323
 J4M  N20  C5   aromatic  1.308  0.020  1.308
 J4M  C8   C7   aromatic  1.410  0.020  1.410
 J4M  C2   N4   single    1.451  0.020  1.451
 J4M  C2   C1   single    1.525  0.020  1.525
 J4M  C5   N4   single    1.352  0.020  1.352
 J4M  C5   C6   aromatic  1.438  0.020  1.438
 J4M  C7   C6   aromatic  1.353  0.020  1.353
 J4M  C6   H1   single    0.930  0.020  1.080
 J4M  C7   H2   single    0.930  0.020  1.080
 J4M  C10  H3   single    0.930  0.020  1.080
 J4M  C13  H4   single    0.930  0.020  1.080
 J4M  C15  H5   single    0.970  0.020  1.090
 J4M  C15  H6   single    0.970  0.020  1.090
 J4M  C15  H7   single    0.970  0.020  1.090
 J4M  C22  H8   single    0.930  0.020  1.080
 J4M  C26  H9   single    0.930  0.020  1.080
 J4M  C1   H10  single    0.970  0.020  1.090
 J4M  C1   H11  single    0.970  0.020  1.090
 J4M  C1   H12  single    0.970  0.020  1.090
 J4M  C2   H13  single    0.970  0.020  1.090
 J4M  C23  H14  single    0.930  0.020  1.080
 J4M  N16  H15  single    0.860  0.020  1.020
 J4M  N4   H16  single    0.860  0.020  1.020

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
 J4M  N4   C5   N20  118.22  3.000
 J4M  N4   C5   C6   118.54  3.000
 J4M  N20  C5   C6   123.24  3.000
 J4M  H1   C6   C7   121.39  3.000
 J4M  H1   C6   C5   119.49  3.000
 J4M  C7   C6   C5   119.12  3.000
 J4M  H2   C7   C8   119.57  3.000
 J4M  H2   C7   C6   122.10  3.000
 J4M  C8   C7   C6   118.33  3.000
 J4M  N9   C8   N19  111.08  3.000
 J4M  N9   C8   C7   131.75  3.000
 J4M  N19  C8   C7   117.17  3.000
 J4M  H3   C10  N9   121.88  3.000
 J4M  H3   C10  C11  126.27  3.000
 J4M  N9   C10  C11  111.85  3.000
 J4M  H4   C13  C14  126.91  3.000
 J4M  H4   C13  C12  128.19  3.000
 J4M  C14  C13  C12  104.90  3.000
 J4M  H7   C15  H6   107.96  3.000
 J4M  H7   C15  H5   108.00  3.000
 J4M  H6   C15  H5   107.61  3.000
 J4M  H7   C15  C14  110.17  3.000
 J4M  H6   C15  C14  111.36  3.000
 J4M  H5   C15  C14  111.60  3.000
 J4M  C27  C21  C2   119.96  3.000
 J4M  C2   C21  C22  123.53  3.000
 J4M  C27  C21  C22  116.50  3.000
 J4M  H8   C22  C23  118.08  3.000
 J4M  H8   C22  C21  119.78  3.000
 J4M  C23  C22  C21  122.14  3.000
 J4M  F25  C24  C23  119.43  3.000
 J4M  C23  C24  C26  122.18  3.000
 J4M  F25  C24  C26  118.39  3.000
 J4M  H9   C26  C27  121.12  3.000
 J4M  H9   C26  C24  121.59  3.000
 J4M  C27  C26  C24  117.29  3.000
 J4M  H12  C1   H11  107.92  3.000
 J4M  H12  C1   H10  107.82  3.000
 J4M  H11  C1   H10  108.43  3.000
 J4M  H12  C1   C2   109.43  3.000
 J4M  H11  C1   C2   110.95  3.000
 J4M  H10  C1   C2   112.14  3.000
 J4M  N19  C11  C12  125.46  3.000
 J4M  N19  C11  C10  104.22  3.000
 J4M  C12  C11  C10  130.32  3.000
 J4M  N17  C12  C11  118.78  3.000
 J4M  C11  C12  C13  130.44  3.000
 J4M  N17  C12  C13  110.76  3.000
 J4M  N16  C14  C15  123.11  3.000
 J4M  C15  C14  C13  131.28  3.000
 J4M  N16  C14  C13  105.61  3.000
 J4M  H13  C2   N4   106.82  3.000
 J4M  H13  C2   C1   107.37  3.000
 J4M  N4   C2   C1   112.37  3.000
 J4M  H13  C2   C21  107.93  3.000
 J4M  C1   C2   C21  114.10  3.000
 J4M  N4   C2   C21  107.93  3.000
 J4M  H14  C23  C24  120.81  3.000
 J4M  H14  C23  C22  120.86  3.000
 J4M  C24  C23  C22  118.33  3.000
 J4M  F28  C27  C26  117.68  3.000
 J4M  F28  C27  C21  118.76  3.000
 J4M  C26  C27  C21  123.56  3.000
 J4M  H15  N16  N17  119.32  3.000
 J4M  H15  N16  C14  126.88  3.000
 J4M  N17  N16  C14  113.80  3.000
 J4M  N16  N17  C12  104.93  3.000
 J4M  N20  N19  C11  125.97  3.000
 J4M  N20  N19  C8   126.34  3.000
 J4M  C11  N19  C8   107.69  3.000
 J4M  N19  N20  C5   115.79  3.000
 J4M  H16  N4   C2   117.33  3.000
 J4M  H16  N4   C5   117.07  3.000
 J4M  C2   N4   C5   123.35  3.000
 J4M  C10  N9   C8   105.17  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
 J4M  CONST_01  C11  N19  N20  C5   180.00   0.0  0
 J4M  CONST_02  C8   N19  N20  C5     0.00   0.0  0
 J4M  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 J4M  CONST_04  N19  N20  C5   C6     0.00   0.0  0
 J4M  CONST_05  N19  C8   C7   C6     0.00   0.0  0
 J4M  CONST_06  N9   C8   C7   C6   180.00   0.0  0
 J4M  CONST_07  C11  N19  C8   C7   180.00   0.0  0
 J4M  CONST_08  N20  N19  C8   C7     0.00   0.0  0
 J4M  CONST_09  C10  N9   C8   C7   180.00   0.0  0
 J4M  CONST_10  N20  C5   C6   C7     0.00   0.0  0
 J4M  CONST_11  C12  C11  N19  C8   180.00   0.0  0
 J4M  CONST_12  C10  C11  N19  C8     0.00   0.0  0
 J4M  CONST_13  C11  C10  N9   C8     0.00   0.0  0
 J4M  CONST_14  N17  C12  C11  C10    0.00   0.0  0
 J4M  CONST_15  C13  C12  C11  C10  180.00   0.0  0
 J4M  CONST_16  N20  N19  C11  C10  180.00   0.0  0
 J4M  CONST_17  N19  C8   N9   C10    0.00   0.0  0
 J4M  CONST_18  N17  N16  C14  C13    0.00   0.0  0
 J4M  CONST_19  N16  N17  C12  C13    0.00   0.0  0
 J4M  CONST_20  N19  C11  C12  C13    0.00   0.0  0
 J4M  CONST_21  C24  C26  C27  C21    0.00   0.0  0
 J4M  CONST_22  C24  C23  C22  C21    0.00   0.0  0
 J4M  CONST_23  C26  C24  C23  C22    0.00   0.0  0
 J4M  CONST_24  C26  C27  C21  C22    0.00   0.0  0
 J4M  CONST_25  N16  N17  C12  C11  180.00   0.0  0
 J4M  CONST_26  C14  C13  C12  C11  180.00   0.0  0
 J4M  CONST_27  N9   C8   N19  C11    0.00   0.0  0
 J4M  CONST_28  C14  N16  N17  C12    0.00   0.0  0
 J4M  CONST_29  N16  C14  C13  C12    0.00   0.0  0
 J4M  CONST_30  N9   C10  C11  C12  180.00   0.0  0
 J4M  CONST_31  N20  N19  C11  C12    0.00   0.0  0
 J4M  CONST_32  N17  C12  C13  C14    0.00   0.0  0
 J4M  CONST_33  C27  C26  C24  C23    0.00   0.0  0
 J4M  CONST_34  C27  C21  C22  C23    0.00   0.0  0
 J4M  CONST_35  N19  C11  C12  N17  180.00   0.0  0
 J4M  CONST_36  N9   C10  C11  N19    0.00   0.0  0
 J4M  CONST_37  N9   C8   N19  N20  180.00   0.0  0
 J4M  CONST_38  N4   C5   C6   C7   180.00   0.0  0
 J4M  CONST_39  N17  N16  C14  C15  180.00   0.0  0
 J4M  CONST_40  C12  C13  C14  C15  180.00   0.0  0
 J4M  CONST_41  F25  C24  C23  C22  180.00   0.0  0
 J4M  CONST_42  F28  C27  C21  C22  180.00   0.0  0
 J4M  CONST_43  F28  C27  C26  C24  180.00   0.0  0
 J4M  CONST_44  C2   C21  C27  C26  180.00   0.0  0
 J4M  CONST_45  C23  C22  C21  C2   180.00   0.0  0
 J4M  CONST_46  F25  C24  C26  C27  180.00   0.0  0
 J4M  CONST_47  N4   C5   N20  N19  180.00   0.0  0
 J4M  CONST_48  H2   C7   C6   C5   180.00   0.0  0
 J4M  CONST_49  H3   C10  N9   C8   180.00   0.0  0
 J4M  CONST_50  H1   C6   C7   C8   180.00   0.0  0
 J4M  CONST_51  H15  N16  C14  C13  180.00   0.0  0
 J4M  CONST_52  H9   C26  C27  C21  180.00   0.0  0
 J4M  CONST_53  H14  C23  C22  C21  180.00   0.0  0
 J4M  CONST_54  H8   C22  C23  C24  180.00   0.0  0
 J4M  CONST_55  H4   C13  C12  C11    0.00   0.0  0
 J4M  CONST_56  C2   N4   C5   C6   180.00   0.0  0
 J4M  CONST_57  N20  C5   N4   C2     0.00   0.0  0
 J4M  CONST_58  H16  N4   C5   C6     0.00   0.0  0
 J4M  Var_01    H5   C15  C14  C13  123.14  30.0  2

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
 J4M  chir_01  C2  C21  N4  C1  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
 J4M  plan-1  C13  0.020
 J4M  plan-1  C15  0.020
 J4M  plan-1  C11  0.020
 J4M  plan-1  C12  0.020
 J4M  plan-1  C14  0.020
 J4M  plan-1  N16  0.020
 J4M  plan-1  N17  0.020
 J4M  plan-1  H4   0.020
 J4M  plan-1  H15  0.020
 J4M  plan-2  C21  0.020
 J4M  plan-2  C22  0.020
 J4M  plan-2  C24  0.020
 J4M  plan-2  C26  0.020
 J4M  plan-2  C2   0.020
 J4M  plan-2  C23  0.020
 J4M  plan-2  C27  0.020
 J4M  plan-2  F28  0.020
 J4M  plan-2  H8   0.020
 J4M  plan-2  H9   0.020
 J4M  plan-2  H14  0.020
 J4M  plan-2  F25  0.020
 J4M  plan-3  C5   0.020
 J4M  plan-3  C6   0.020
 J4M  plan-3  C7   0.020
 J4M  plan-3  C8   0.020
 J4M  plan-3  C10  0.020
 J4M  plan-3  C11  0.020
 J4M  plan-3  C12  0.020
 J4M  plan-3  N19  0.020
 J4M  plan-3  N20  0.020
 J4M  plan-3  N4   0.020
 J4M  plan-3  N9   0.020
 J4M  plan-3  H1   0.020
 J4M  plan-3  H2   0.020
 J4M  plan-3  H3   0.020
 J4M  plan-4  C5   0.020
 J4M  plan-4  C2   0.020
 J4M  plan-4  N4   0.020
 J4M  plan-4  H16  0.020

