# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 23:41:36 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2
#
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
 3QT  3QT  6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline  ligand  42  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3QT
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
 3QT  C1    C  CR66  0   0.192  -3.2587  -1.6451  -0.2569
 3QT  N1    N  N     0  -0.430  -3.9506  -2.5690  -0.9664
 3QT  C2    C  CR16  0  -0.280  -1.9070  -1.9004   0.0655
 3QT  N2    N  N     0  -0.385   0.8463   1.9734   0.3573
 3QT  C3    C  CR16  0  -0.302  -1.1804  -0.9893   0.7813
 3QT  N3    N  N     0  -0.285   1.5425   0.8434   0.3831
 3QT  C4    C  CR6   0   0.143  -1.7534   0.2291   1.2172
 3QT  N4    N  N     0  -0.274   4.9291  -1.9984  -0.7910
 3QT  C5    C  CH2   0  -0.632  -0.9265   1.2381   1.9809
 3QT  N5    N  NR5   0  -0.264   4.1022  -2.4299   0.1592
 3QT  C6    C  CR5   0   0.333  -0.2780   2.2317   1.0833
 3QT  N6    N  N     0  -0.461   0.2499   4.0489  -0.1643
 3QT  C7    C  CR6   0   0.210   2.5994   0.7973  -0.3820
 3QT  C8    C  CR5   0  -0.165   3.3711  -0.4344  -0.3476
 3QT  C9    C  CR15  0  -0.098   4.5015  -0.7934  -1.1076
 3QT  C10   C  CR15  0   0.067   3.1545  -1.5366   0.4606
 3QT  C12   C  CR16  0  -0.296   3.0010   1.8888  -1.2110
 3QT  C13   C  CR16  0  -0.285   2.2738   3.0367  -1.2132
 3QT  C14   C  CR56  0   0.500   1.1363   3.0995  -0.3885
 3QT  C15   C  CR15  0  -0.246  -0.6135   3.5205   0.7349
 3QT  C16   C  CR16  0  -0.370  -3.0654   0.4896   0.9170
 3QT  C17   C  CR66  0   0.092  -3.8424  -0.4306   0.1809
 3QT  C18   C  CR16  0  -0.185  -5.1973  -0.2007  -0.1461
 3QT  C19   C  CR16  0  -0.328  -5.8780  -1.1427  -0.8631
 3QT  C20   C  CR16  0  -0.083  -5.2006  -2.3186  -1.2509
 3QT  H2    H  HCR6  0   0.259  -1.4626  -2.8311  -0.2641
 3QT  H3    H  HCR6  0   0.261  -0.1461  -1.1961   1.0226
 3QT  H5    H  HCH2  0   0.287  -1.5652   1.7833   2.6770
 3QT  H5A   H  HCH2  0   0.283  -0.1713   0.7262   2.5823
 3QT  H9    H  HCR5  0   0.264   5.0109  -0.2212  -1.8682
 3QT  H10   H  HCR5  0   0.298   2.4078  -1.7266   1.2141
 3QT  H11   H  HCH3  0   0.265   5.2746  -3.8010   1.2058
 3QT  H11A  H  HCH3  0   0.262   3.5319  -3.8951   1.5036
 3QT  H11B  H  HCH3  0   0.265   4.2000  -4.5071  -0.0179
 3QT  H12   H  HCR6  0   0.275   3.8823   1.7994  -1.8293
 3QT  H13   H  HCR6  0   0.293   2.5445   3.8883  -1.8218
 3QT  H15   H  HCR5  0   0.263  -1.4559   4.0827   1.1106
 3QT  H16   H  HCR6  0   0.256  -3.5279   1.4137   1.2468
 3QT  H18   H  HCR6  0   0.272  -5.6790   0.7158   0.1730
 3QT  H19   H  HCR6  0   0.272  -6.9150  -1.0053  -1.1364
 3QT  H20   H  HCR6  0   0.264  -5.7317  -3.0739  -1.8207
 3QT  C11   C  CH3   0  -0.506   4.2917  -3.7363   0.7443

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
 3QT  C2   C1    aromatic  1.413  0.020  1.413
 3QT  C17  C1    aromatic  1.417  0.020  1.417
 3QT  C1   N1    aromatic  1.355  0.020  1.355
 3QT  N1   C20   aromatic  1.306  0.020  1.306
 3QT  C3   C2    aromatic  1.368  0.020  1.368
 3QT  C2   H2    single    0.930  0.020  1.080
 3QT  C6   N2    aromatic  1.363  0.020  1.363
 3QT  N2   C14   aromatic  1.381  0.020  1.381
 3QT  N2   N3    aromatic  1.327  0.020  1.327
 3QT  C4   C3    aromatic  1.415  0.020  1.415
 3QT  C3   H3    single    0.930  0.020  1.080
 3QT  N3   C7    aromatic  1.306  0.020  1.306
 3QT  C5   C4    single    1.512  0.020  1.512
 3QT  C4   C16   aromatic  1.371  0.020  1.371
 3QT  C9   N4    aromatic  1.317  0.020  1.317
 3QT  N4   N5    aromatic  1.331  0.020  1.331
 3QT  C5   C6    single    1.488  0.020  1.488
 3QT  C5   H5    single    0.970  0.020  1.090
 3QT  C5   H5A   single    0.970  0.020  1.090
 3QT  C10  N5    aromatic  1.337  0.020  1.337
 3QT  N5   C11   single    1.444  0.020  1.444
 3QT  C15  C6    aromatic  1.377  0.020  1.377
 3QT  C15  N6    aromatic  1.354  0.020  1.354
 3QT  N6   C14   aromatic  1.318  0.020  1.318
 3QT  C7   C12   aromatic  1.428  0.020  1.428
 3QT  C7   C8    single    1.454  0.020  1.454
 3QT  C9   C8    aromatic  1.409  0.020  1.409
 3QT  C8   C10   aromatic  1.384  0.020  1.384
 3QT  C9   H9    single    0.930  0.020  1.080
 3QT  C10  H10   single    0.930  0.020  1.080
 3QT  C11  H11   single    0.970  0.020  1.090
 3QT  C11  H11A  single    0.970  0.020  1.090
 3QT  C11  H11B  single    0.970  0.020  1.090
 3QT  C13  C12   aromatic  1.359  0.020  1.359
 3QT  C12  H12   single    0.930  0.020  1.080
 3QT  C14  C13   aromatic  1.406  0.020  1.406
 3QT  C13  H13   single    0.930  0.020  1.080
 3QT  C15  H15   single    0.930  0.020  1.080
 3QT  C16  C17   aromatic  1.412  0.020  1.412
 3QT  C16  H16   single    0.930  0.020  1.080
 3QT  C17  C18   aromatic  1.413  0.020  1.413
 3QT  C18  C19   aromatic  1.366  0.020  1.366
 3QT  C18  H18   single    0.930  0.020  1.080
 3QT  C19  C20   aromatic  1.411  0.020  1.411
 3QT  C19  H19   single    0.930  0.020  1.080
 3QT  C20  H20   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
 3QT  C17   C1   C2    118.59  3.000
 3QT  C17   C1   N1    122.41  3.000
 3QT  C2    C1   N1    119.00  3.000
 3QT  C20   N1   C1    118.16  3.000
 3QT  H2    C2   C3    120.92  3.000
 3QT  H2    C2   C1    118.59  3.000
 3QT  C3    C2   C1    120.49  3.000
 3QT  C14   N2   C6    107.83  3.000
 3QT  C14   N2   N3    126.46  3.000
 3QT  C6    N2   N3    125.70  3.000
 3QT  H3    C3   C4    118.88  3.000
 3QT  H3    C3   C2    119.82  3.000
 3QT  C4    C3   C2    121.30  3.000
 3QT  C7    N3   N2    116.31  3.000
 3QT  C16   C4   C5    120.48  3.000
 3QT  C16   C4   C3    118.93  3.000
 3QT  C5    C4   C3    120.58  3.000
 3QT  C9    N4   N5    105.45  3.000
 3QT  H5A   C5   H5    106.71  3.000
 3QT  H5A   C5   C6    110.10  3.000
 3QT  H5    C5   C6    107.85  3.000
 3QT  H5A   C5   C4    110.08  3.000
 3QT  H5    C5   C4    109.62  3.000
 3QT  C6    C5   C4    112.30  3.000
 3QT  C11   N5   C10   127.32  3.000
 3QT  C11   N5   N4    120.06  3.000
 3QT  C10   N5   N4    112.62  3.000
 3QT  C15   C6   C5    132.20  3.000
 3QT  C15   C6   N2    104.10  3.000
 3QT  C5    C6   N2    123.66  3.000
 3QT  C15   N6   C14   105.11  3.000
 3QT  C12   C7   C8    120.79  3.000
 3QT  C8    C7   N3    116.47  3.000
 3QT  C12   C7   N3    122.74  3.000
 3QT  C10   C8   C9    103.75  3.000
 3QT  C10   C8   C7    127.26  3.000
 3QT  C9    C8   C7    128.98  3.000
 3QT  H9    C9   C8    128.58  3.000
 3QT  H9    C9   N4    120.07  3.000
 3QT  C8    C9   N4    111.34  3.000
 3QT  H10   C10  C8    131.09  3.000
 3QT  H10   C10  N5    122.08  3.000
 3QT  C8    C10  N5    106.83  3.000
 3QT  H12   C12  C13   120.37  3.000
 3QT  H12   C12  C7    119.89  3.000
 3QT  C13   C12  C7    119.74  3.000
 3QT  H13   C13  C14   119.83  3.000
 3QT  H13   C13  C12   122.16  3.000
 3QT  C14   C13  C12   118.00  3.000
 3QT  C13   C14  N6    132.51  3.000
 3QT  C13   C14  N2    116.74  3.000
 3QT  N6    C14  N2    110.75  3.000
 3QT  H15   C15  N6    121.68  3.000
 3QT  H15   C15  C6    126.10  3.000
 3QT  N6    C15  C6    112.22  3.000
 3QT  H16   C16  C17   118.64  3.000
 3QT  H16   C16  C4    120.22  3.000
 3QT  C17   C16  C4    121.14  3.000
 3QT  C18   C17  C16   122.86  3.000
 3QT  C18   C17  C1    117.59  3.000
 3QT  C16   C17  C1    119.55  3.000
 3QT  H18   C18  C19   121.11  3.000
 3QT  H18   C18  C17   119.73  3.000
 3QT  C19   C18  C17   119.16  3.000
 3QT  H19   C19  C20   119.78  3.000
 3QT  H19   C19  C18   121.54  3.000
 3QT  C20   C19  C18   118.67  3.000
 3QT  H20   C20  C19   119.30  3.000
 3QT  H20   C20  N1    116.70  3.000
 3QT  C19   C20  N1    124.00  3.000
 3QT  H11B  C11  H11A  109.11  3.000
 3QT  H11B  C11  H11   109.35  3.000
 3QT  H11A  C11  H11   109.08  3.000
 3QT  H11B  C11  N5    110.24  3.000
 3QT  H11A  C11  N5    108.89  3.000
 3QT  H11   C11  N5    110.14  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
 3QT  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 3QT  CONST_02  C4   C16  C17  C1     0.00   0.0  0
 3QT  CONST_03  C19  C18  C17  C1     0.00   0.0  0
 3QT  CONST_04  C19  C20  N1   C1     0.00   0.0  0
 3QT  CONST_05  C3   C2   C1   N1   180.00   0.0  0
 3QT  CONST_06  C16  C17  C1   N1   180.00   0.0  0
 3QT  CONST_07  C18  C17  C1   N1     0.00   0.0  0
 3QT  CONST_08  C18  C19  C20  N1     0.00   0.0  0
 3QT  CONST_09  C16  C17  C1   C2     0.00   0.0  0
 3QT  CONST_10  C18  C17  C1   C2   180.00   0.0  0
 3QT  CONST_11  C20  N1   C1   C2   180.00   0.0  0
 3QT  CONST_12  C16  C4   C3   C2     0.00   0.0  0
 3QT  CONST_13  N6   C15  C6   N2     0.00   0.0  0
 3QT  CONST_14  C15  N6   C14  N2     0.00   0.0  0
 3QT  CONST_15  C12  C13  C14  N2     0.00   0.0  0
 3QT  CONST_16  C12  C7   N3   N2     0.00   0.0  0
 3QT  CONST_17  C8   C7   N3   N2   180.00   0.0  0
 3QT  CONST_18  C17  C1   C2   C3     0.00   0.0  0
 3QT  CONST_19  C17  C16  C4   C3     0.00   0.0  0
 3QT  CONST_20  C15  C6   N2   N3   180.00   0.0  0
 3QT  CONST_21  N6   C14  N2   N3   180.00   0.0  0
 3QT  CONST_22  C13  C14  N2   N3     0.00   0.0  0
 3QT  CONST_23  C13  C12  C7   N3     0.00   0.0  0
 3QT  CONST_24  C9   C8   C7   N3   180.00   0.0  0
 3QT  CONST_25  C10  C8   C7   N3     0.00   0.0  0
 3QT  CONST_26  C18  C17  C16  C4   180.00   0.0  0
 3QT  CONST_27  C7   C8   C9   N4   180.00   0.0  0
 3QT  CONST_28  C10  C8   C9   N4     0.00   0.0  0
 3QT  CONST_29  C8   C10  N5   N4     0.00   0.0  0
 3QT  CONST_30  C8   C9   N4   N5     0.00   0.0  0
 3QT  CONST_31  C7   C8   C10  N5   180.00   0.0  0
 3QT  CONST_32  C9   C8   C10  N5     0.00   0.0  0
 3QT  CONST_33  N6   C14  N2   C6     0.00   0.0  0
 3QT  CONST_34  C13  C14  N2   C6   180.00   0.0  0
 3QT  CONST_35  C7   N3   N2   C6   180.00   0.0  0
 3QT  CONST_36  C14  N6   C15  C6     0.00   0.0  0
 3QT  CONST_37  C12  C13  C14  N6   180.00   0.0  0
 3QT  CONST_38  C14  N2   N3   C7     0.00   0.0  0
 3QT  CONST_39  C14  C13  C12  C7     0.00   0.0  0
 3QT  CONST_40  C13  C12  C7   C8   180.00   0.0  0
 3QT  CONST_41  C10  N5   N4   C9     0.00   0.0  0
 3QT  CONST_42  C12  C7   C8   C9     0.00   0.0  0
 3QT  CONST_43  C12  C7   C8   C10  180.00   0.0  0
 3QT  CONST_44  C15  N6   C14  C13  180.00   0.0  0
 3QT  CONST_45  C15  C6   N2   C14    0.00   0.0  0
 3QT  CONST_46  C19  C18  C17  C16  180.00   0.0  0
 3QT  CONST_47  C20  N1   C1   C17    0.00   0.0  0
 3QT  CONST_48  C20  C19  C18  C17    0.00   0.0  0
 3QT  CONST_49  C5   C4   C3   C2   180.00   0.0  0
 3QT  CONST_50  C5   C6   N2   N3     0.00   0.0  0
 3QT  CONST_51  C17  C16  C4   C5   180.00   0.0  0
 3QT  CONST_52  C14  N2   C6   C5   180.00   0.0  0
 3QT  CONST_53  N6   C15  C6   C5   180.00   0.0  0
 3QT  CONST_54  C11  N5   C10  C8   180.00   0.0  0
 3QT  CONST_55  C11  N5   N4   C9   180.00   0.0  0
 3QT  CONST_56  H3   C3   C2   C1   180.00   0.0  0
 3QT  CONST_57  H16  C16  C17  C1   180.00   0.0  0
 3QT  CONST_58  H18  C18  C17  C1   180.00   0.0  0
 3QT  CONST_59  H20  C20  N1   C1   180.00   0.0  0
 3QT  CONST_60  H2   C2   C1   N1     0.00   0.0  0
 3QT  CONST_61  H19  C19  C20  N1   180.00   0.0  0
 3QT  CONST_62  H15  C15  C6   N2   180.00   0.0  0
 3QT  CONST_63  H13  C13  C14  N2   180.00   0.0  0
 3QT  CONST_64  H12  C12  C7   N3   180.00   0.0  0
 3QT  CONST_65  H10  C10  N5   N4   180.00   0.0  0
 3QT  CONST_66  H9   C9   N4   N5   180.00   0.0  0
 3QT  Var_01    C4   C5   C6   N2   -78.42  30.0  2
 3QT  Var_02    C6   C5   C4   C3    91.41  30.0  2
 3QT  Var_03    H11  C11  N5   N4    59.56  30.0  2

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
 3QT  plan-1  N4   0.020
 3QT  plan-1  N5   0.020
 3QT  plan-1  C7   0.020
 3QT  plan-1  C8   0.020
 3QT  plan-1  C9   0.020
 3QT  plan-1  C10  0.020
 3QT  plan-1  H9   0.020
 3QT  plan-1  H10  0.020
 3QT  plan-1  C11  0.020
 3QT  plan-2  N2   0.020
 3QT  plan-2  N3   0.020
 3QT  plan-2  C5   0.020
 3QT  plan-2  C6   0.020
 3QT  plan-2  N6   0.020
 3QT  plan-2  C7   0.020
 3QT  plan-2  C8   0.020
 3QT  plan-2  C12  0.020
 3QT  plan-2  C13  0.020
 3QT  plan-2  C14  0.020
 3QT  plan-2  C15  0.020
 3QT  plan-2  H12  0.020
 3QT  plan-2  H13  0.020
 3QT  plan-2  H15  0.020
 3QT  plan-3  C1   0.020
 3QT  plan-3  N1   0.020
 3QT  plan-3  C2   0.020
 3QT  plan-3  C3   0.020
 3QT  plan-3  C4   0.020
 3QT  plan-3  C5   0.020
 3QT  plan-3  C16  0.020
 3QT  plan-3  C17  0.020
 3QT  plan-3  C18  0.020
 3QT  plan-3  C19  0.020
 3QT  plan-3  C20  0.020
 3QT  plan-3  H2   0.020
 3QT  plan-3  H3   0.020
 3QT  plan-3  H16  0.020
 3QT  plan-3  H18  0.020
 3QT  plan-3  H19  0.020
 3QT  plan-3  H20  0.020

