# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:37:34 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
#
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
 W9Z  W9Z  6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline  ligand  44  27  .  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_W9Z
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
 W9Z  C1    C  CR66  0   0.193   3.5061   0.8549  -0.5463
 W9Z  N1    N  N     0  -0.429   4.3433   1.5542  -1.3485
 W9Z  C2    C  CR16  0  -0.279   3.6463  -0.5502  -0.4695
 W9Z  N2    N  N     0  -0.392  -0.9632  -2.0058   0.3699
 W9Z  C3    C  CR16  0  -0.280   2.8168  -1.2863   0.3283
 W9Z  N3    N  N     0  -0.272  -1.4837  -0.7812   0.3425
 W9Z  C4    C  CR6   0   0.166   1.8032  -0.6695   1.1007
 W9Z  N4    N  N     0  -0.270  -4.3981   2.4453  -1.0642
 W9Z  C5    C  CH1   0  -0.438   0.9006  -1.5191   1.9732
 W9Z  N5    N  NR5   0  -0.263  -3.5126   2.8130  -0.1393
 W9Z  C6    C  CR5   0   0.473   0.0988  -2.4247   1.1026
 W9Z  N6    N  N     0  -0.342  -0.6169  -4.1261  -0.0405
 W9Z  C7    C  CR6   0   0.221  -2.5030  -0.6236  -0.4517
 W9Z  C8    C  CR5   0  -0.167  -3.0885   0.7027  -0.5066
 W9Z  C9    C  CR15  0  -0.092  -4.1569   1.1722  -1.2960
 W9Z  C10   C  CR15  0   0.082  -2.7061   1.8136   0.2258
 W9Z  N10   N  N     0  -0.315   0.2972  -3.6926   0.8499
 W9Z  C12   C  CR16  0  -0.282  -3.0432  -1.6939  -1.2463
 W9Z  C13   C  CR16  0  -0.267  -2.4940  -2.9289  -1.1925
 W9Z  C14   C  CR56  0   0.461  -1.3834  -3.1023  -0.3344
 W9Z  C15   C  CH3   0  -0.641   1.6835  -2.2987   3.0270
 W9Z  C16   C  CR16  0  -0.393   1.6492   0.6888   1.0346
 W9Z  C17   C  CR66  0   0.098   2.4896   1.4782   0.2176
 W9Z  C18   C  CR16  0  -0.186   2.3624   2.8805   0.1166
 W9Z  C19   C  CR16  0  -0.328   3.2138   3.5694  -0.6999
 W9Z  C20   C  CR16  0  -0.082   4.1946   2.8508  -1.4148
 W9Z  H2    H  HCR6  0   0.261   4.4210  -1.0272  -1.0562
 W9Z  H3    H  HCR6  0   0.258   2.9326  -2.3633   0.3641
 W9Z  H5    H  HCH1  0   0.287   0.2031  -0.8485   2.4829
 W9Z  H9    H  HCR5  0   0.265  -4.7518   0.6334  -2.0180
 W9Z  H10   H  HCR5  0   0.292  -1.9355   1.9381   0.9683
 W9Z  H11   H  HCH3  0   0.269  -4.4756   4.4784   0.6567
 W9Z  H11A  H  HCH3  0   0.261  -2.7962   4.2510   1.1676
 W9Z  H11B  H  HCH3  0   0.267  -3.1486   4.8442  -0.4639
 W9Z  H12   H  HCR6  0   0.281  -3.8952  -1.5073  -1.8835
 W9Z  H13   H  HCR6  0   0.304  -2.8710  -3.7588  -1.7725
 W9Z  H15   H  HCH3  0   0.235   2.3964  -2.9882   2.5770
 W9Z  H15A  H  HCH3  0   0.247   2.2367  -1.6053   3.6586
 W9Z  H15B  H  HCH3  0   0.247   1.0107  -2.8739   3.6617
 W9Z  H16   H  HCR6  0   0.250   0.8730   1.1775   1.6129
 W9Z  H18   H  HCR6  0   0.270   1.5952   3.3940   0.6833
 W9Z  H19   H  HCR6  0   0.273   3.1498   4.6434  -0.8066
 W9Z  H20   H  HCR6  0   0.265   4.8777   3.3874  -2.0649
 W9Z  C11   C  CH3   0  -0.508  -3.4832   4.1788   0.3297

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
 W9Z  C17  C1    aromatic  1.416  0.020  1.416
 W9Z  N1   C1    aromatic  1.354  0.020  1.354
 W9Z  C1   C2    aromatic  1.414  0.020  1.414
 W9Z  C20  N1    aromatic  1.307  0.020  1.307
 W9Z  C2   C3    aromatic  1.366  0.020  1.366
 W9Z  C2   H2    single    0.930  0.020  1.080
 W9Z  N3   N2    aromatic  1.331  0.020  1.331
 W9Z  N2   C6    aromatic  1.357  0.020  1.357
 W9Z  N2   C14   aromatic  1.369  0.020  1.369
 W9Z  C4   C3    aromatic  1.416  0.020  1.416
 W9Z  C3   H3    single    0.930  0.020  1.080
 W9Z  C7   N3    aromatic  1.302  0.020  1.302
 W9Z  C16  C4    aromatic  1.369  0.020  1.369
 W9Z  C4   C5    single    1.516  0.020  1.516
 W9Z  N4   N5    aromatic  1.332  0.020  1.332
 W9Z  N4   C9    aromatic  1.316  0.020  1.316
 W9Z  C5   C6    single    1.490  0.020  1.490
 W9Z  C5   C15   single    1.527  0.020  1.527
 W9Z  C5   H5    single    0.970  0.020  1.090
 W9Z  C11  N5    single    1.444  0.020  1.444
 W9Z  N5   C10   aromatic  1.335  0.020  1.335
 W9Z  C6   N10   aromatic  1.308  0.020  1.308
 W9Z  C14  N6    aromatic  1.312  0.020  1.312
 W9Z  N10  N6    aromatic  1.348  0.020  1.348
 W9Z  C8   C7    single    1.451  0.020  1.451
 W9Z  C7   C12   aromatic  1.438  0.020  1.438
 W9Z  C9   C8    aromatic  1.409  0.020  1.409
 W9Z  C10  C8    aromatic  1.384  0.020  1.384
 W9Z  C9   H9    single    0.930  0.020  1.080
 W9Z  C10  H10   single    0.930  0.020  1.080
 W9Z  C11  H11   single    0.970  0.020  1.090
 W9Z  C11  H11A  single    0.970  0.020  1.090
 W9Z  C11  H11B  single    0.970  0.020  1.090
 W9Z  C12  C13   aromatic  1.353  0.020  1.353
 W9Z  C12  H12   single    0.930  0.020  1.080
 W9Z  C13  C14   aromatic  1.414  0.020  1.414
 W9Z  C13  H13   single    0.930  0.020  1.080
 W9Z  C15  H15   single    0.970  0.020  1.090
 W9Z  C15  H15A  single    0.970  0.020  1.090
 W9Z  C15  H15B  single    0.970  0.020  1.090
 W9Z  C17  C16   aromatic  1.413  0.020  1.413
 W9Z  C16  H16   single    0.930  0.020  1.080
 W9Z  C18  C17   aromatic  1.412  0.020  1.412
 W9Z  C19  C18   aromatic  1.366  0.020  1.366
 W9Z  C18  H18   single    0.930  0.020  1.080
 W9Z  C19  C20   aromatic  1.411  0.020  1.411
 W9Z  C19  H19   single    0.930  0.020  1.080
 W9Z  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
 W9Z  C17   C1   C2    118.64  3.000
 W9Z  C2    C1   N1    118.95  3.000
 W9Z  C17   C1   N1    122.42  3.000
 W9Z  C20   N1   C1    118.17  3.000
 W9Z  H2    C2   C3    120.90  3.000
 W9Z  H2    C2   C1    118.64  3.000
 W9Z  C3    C2   C1    120.46  3.000
 W9Z  C14   N2   C6    105.71  3.000
 W9Z  C14   N2   N3    127.32  3.000
 W9Z  C6    N2   N3    126.97  3.000
 W9Z  H3    C3   C4    119.43  3.000
 W9Z  H3    C3   C2    119.33  3.000
 W9Z  C4    C3   C2    121.23  3.000
 W9Z  C7    N3   N2    115.48  3.000
 W9Z  C16   C4   C5    121.13  3.000
 W9Z  C5    C4   C3    119.75  3.000
 W9Z  C16   C4   C3    119.12  3.000
 W9Z  C9    N4   N5    105.50  3.000
 W9Z  H5    C5   C15   108.57  3.000
 W9Z  H5    C5   C6    107.56  3.000
 W9Z  C15   C5   C6    111.64  3.000
 W9Z  H5    C5   C4    107.73  3.000
 W9Z  C15   C5   C4    112.22  3.000
 W9Z  C6    C5   C4    108.95  3.000
 W9Z  C11   N5   C10   127.36  3.000
 W9Z  C10   N5   N4    112.63  3.000
 W9Z  C11   N5   N4    119.99  3.000
 W9Z  N10   C6   C5    128.34  3.000
 W9Z  N10   C6   N2    108.28  3.000
 W9Z  C5    C6   N2    123.31  3.000
 W9Z  C14   N6   N10   107.05  3.000
 W9Z  C12   C7   C8    120.52  3.000
 W9Z  C12   C7   N3    122.75  3.000
 W9Z  C8    C7   N3    116.73  3.000
 W9Z  C10   C8   C9    103.79  3.000
 W9Z  C10   C8   C7    127.02  3.000
 W9Z  C9    C8   C7    129.19  3.000
 W9Z  H9    C9   C8    128.77  3.000
 W9Z  H9    C9   N4    119.96  3.000
 W9Z  C8    C9   N4    111.26  3.000
 W9Z  H10   C10  C8    130.91  3.000
 W9Z  H10   C10  N5    122.28  3.000
 W9Z  C8    C10  N5    106.81  3.000
 W9Z  N6    N10  C6    109.67  3.000
 W9Z  H12   C12  C13   120.10  3.000
 W9Z  H12   C12  C7    119.57  3.000
 W9Z  C13   C12  C7    120.33  3.000
 W9Z  H13   C13  C14   120.37  3.000
 W9Z  H13   C13  C12   122.56  3.000
 W9Z  C14   C13  C12   117.06  3.000
 W9Z  C13   C14  N6    133.65  3.000
 W9Z  C13   C14  N2    117.06  3.000
 W9Z  N6    C14  N2    109.29  3.000
 W9Z  H15B  C15  H15A  108.19  3.000
 W9Z  H15B  C15  H15   108.11  3.000
 W9Z  H15A  C15  H15   108.08  3.000
 W9Z  H15B  C15  C5    110.80  3.000
 W9Z  H15A  C15  C5    109.61  3.000
 W9Z  H15   C15  C5    111.94  3.000
 W9Z  H16   C16  C17   118.84  3.000
 W9Z  H16   C16  C4    120.14  3.000
 W9Z  C17   C16  C4    121.02  3.000
 W9Z  C18   C17  C16   122.86  3.000
 W9Z  C18   C17  C1    117.60  3.000
 W9Z  C16   C17  C1    119.53  3.000
 W9Z  H18   C18  C19   121.00  3.000
 W9Z  H18   C18  C17   119.82  3.000
 W9Z  C19   C18  C17   119.18  3.000
 W9Z  H19   C19  C20   119.81  3.000
 W9Z  H19   C19  C18   121.54  3.000
 W9Z  C20   C19  C18   118.64  3.000
 W9Z  H20   C20  C19   119.31  3.000
 W9Z  H20   C20  N1    116.71  3.000
 W9Z  C19   C20  N1    123.98  3.000
 W9Z  H11B  C11  H11A  109.12  3.000
 W9Z  H11B  C11  H11   109.36  3.000
 W9Z  H11A  C11  H11   109.09  3.000
 W9Z  H11B  C11  N5    110.35  3.000
 W9Z  H11A  C11  N5    109.04  3.000
 W9Z  H11   C11  N5    109.86  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
 W9Z  CONST_01  C4   C16  C17  C1     0.00   0.0  0
 W9Z  CONST_02  C19  C18  C17  C1     0.00   0.0  0
 W9Z  CONST_03  C19  C20  N1   C1     0.00   0.0  0
 W9Z  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 W9Z  CONST_05  C16  C17  C1   N1   180.00   0.0  0
 W9Z  CONST_06  C18  C17  C1   N1     0.00   0.0  0
 W9Z  CONST_07  C3   C2   C1   N1   180.00   0.0  0
 W9Z  CONST_08  C18  C19  C20  N1     0.00   0.0  0
 W9Z  CONST_09  C16  C17  C1   C2     0.00   0.0  0
 W9Z  CONST_10  C18  C17  C1   C2   180.00   0.0  0
 W9Z  CONST_11  C20  N1   C1   C2   180.00   0.0  0
 W9Z  CONST_12  C16  C4   C3   C2     0.00   0.0  0
 W9Z  CONST_13  C8   C7   N3   N2   180.00   0.0  0
 W9Z  CONST_14  C12  C7   N3   N2     0.00   0.0  0
 W9Z  CONST_15  N6   N10  C6   N2     0.00   0.0  0
 W9Z  CONST_16  N10  N6   C14  N2     0.00   0.0  0
 W9Z  CONST_17  C12  C13  C14  N2     0.00   0.0  0
 W9Z  CONST_18  C17  C1   C2   C3     0.00   0.0  0
 W9Z  CONST_19  C17  C16  C4   C3     0.00   0.0  0
 W9Z  CONST_20  N10  C6   N2   N3   180.00   0.0  0
 W9Z  CONST_21  N6   C14  N2   N3   180.00   0.0  0
 W9Z  CONST_22  C13  C14  N2   N3     0.00   0.0  0
 W9Z  CONST_23  C9   C8   C7   N3   180.00   0.0  0
 W9Z  CONST_24  C10  C8   C7   N3     0.00   0.0  0
 W9Z  CONST_25  C13  C12  C7   N3     0.00   0.0  0
 W9Z  CONST_26  C18  C17  C16  C4   180.00   0.0  0
 W9Z  CONST_27  C8   C10  N5   N4     0.00   0.0  0
 W9Z  CONST_28  C7   C8   C9   N4   180.00   0.0  0
 W9Z  CONST_29  C10  C8   C9   N4     0.00   0.0  0
 W9Z  CONST_30  C8   C9   N4   N5     0.00   0.0  0
 W9Z  CONST_31  C7   C8   C10  N5   180.00   0.0  0
 W9Z  CONST_32  C9   C8   C10  N5     0.00   0.0  0
 W9Z  CONST_33  C7   N3   N2   C6   180.00   0.0  0
 W9Z  CONST_34  N6   C14  N2   C6     0.00   0.0  0
 W9Z  CONST_35  C13  C14  N2   C6   180.00   0.0  0
 W9Z  CONST_36  C14  N6   N10  C6     0.00   0.0  0
 W9Z  CONST_37  C12  C13  C14  N6   180.00   0.0  0
 W9Z  CONST_38  C14  N2   N3   C7     0.00   0.0  0
 W9Z  CONST_39  C14  C13  C12  C7     0.00   0.0  0
 W9Z  CONST_40  C13  C12  C7   C8   180.00   0.0  0
 W9Z  CONST_41  C10  N5   N4   C9     0.00   0.0  0
 W9Z  CONST_42  C12  C7   C8   C9     0.00   0.0  0
 W9Z  CONST_43  C12  C7   C8   C10  180.00   0.0  0
 W9Z  CONST_44  C14  N2   C6   N10    0.00   0.0  0
 W9Z  CONST_45  C13  C14  N6   N10  180.00   0.0  0
 W9Z  CONST_46  C19  C18  C17  C16  180.00   0.0  0
 W9Z  CONST_47  C20  N1   C1   C17    0.00   0.0  0
 W9Z  CONST_48  C20  C19  C18  C17    0.00   0.0  0
 W9Z  CONST_49  C5   C4   C3   C2   180.00   0.0  0
 W9Z  CONST_50  C5   C6   N2   N3     0.00   0.0  0
 W9Z  CONST_51  C17  C16  C4   C5   180.00   0.0  0
 W9Z  CONST_52  C14  N2   C6   C5   180.00   0.0  0
 W9Z  CONST_53  N6   N10  C6   C5   180.00   0.0  0
 W9Z  CONST_54  C11  N5   C10  C8   180.00   0.0  0
 W9Z  CONST_55  C11  N5   N4   C9   180.00   0.0  0
 W9Z  CONST_56  H16  C16  C17  C1   180.00   0.0  0
 W9Z  CONST_57  H18  C18  C17  C1   180.00   0.0  0
 W9Z  CONST_58  H20  C20  N1   C1   180.00   0.0  0
 W9Z  CONST_59  H3   C3   C2   C1   180.00   0.0  0
 W9Z  CONST_60  H2   C2   C1   N1     0.00   0.0  0
 W9Z  CONST_61  H19  C19  C20  N1   180.00   0.0  0
 W9Z  CONST_62  H13  C13  C14  N2   180.00   0.0  0
 W9Z  CONST_63  H12  C12  C7   N3   180.00   0.0  0
 W9Z  CONST_64  H10  C10  N5   N4   180.00   0.0  0
 W9Z  CONST_65  H9   C9   N4   N5   180.00   0.0  0
 W9Z  Var_01    H11  C11  N5   N4    52.87  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
 W9Z  chir_01  C5  C4  C6  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
 W9Z  plan-1  N4   0.020
 W9Z  plan-1  N5   0.020
 W9Z  plan-1  C7   0.020
 W9Z  plan-1  C8   0.020
 W9Z  plan-1  C9   0.020
 W9Z  plan-1  C10  0.020
 W9Z  plan-1  H9   0.020
 W9Z  plan-1  H10  0.020
 W9Z  plan-1  C11  0.020
 W9Z  plan-2  N2   0.020
 W9Z  plan-2  N3   0.020
 W9Z  plan-2  C5   0.020
 W9Z  plan-2  C6   0.020
 W9Z  plan-2  N6   0.020
 W9Z  plan-2  C7   0.020
 W9Z  plan-2  C8   0.020
 W9Z  plan-2  N10  0.020
 W9Z  plan-2  C12  0.020
 W9Z  plan-2  C13  0.020
 W9Z  plan-2  C14  0.020
 W9Z  plan-2  H12  0.020
 W9Z  plan-2  H13  0.020
 W9Z  plan-3  C1   0.020
 W9Z  plan-3  N1   0.020
 W9Z  plan-3  C2   0.020
 W9Z  plan-3  C3   0.020
 W9Z  plan-3  C4   0.020
 W9Z  plan-3  C5   0.020
 W9Z  plan-3  C16  0.020
 W9Z  plan-3  C17  0.020
 W9Z  plan-3  C18  0.020
 W9Z  plan-3  C19  0.020
 W9Z  plan-3  C20  0.020
 W9Z  plan-3  H2   0.020
 W9Z  plan-3  H3   0.020
 W9Z  plan-3  H16  0.020
 W9Z  plan-3  H18  0.020
 W9Z  plan-3  H19  0.020
 W9Z  plan-3  H20  0.020

