# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:31:05 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2
#
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
 84P  84P  N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide  ligand  50  31  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_84P
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
 84P  C4   C  CR15  0  -0.096   4.2720   1.2005   1.6664
 84P  C5   C  CR15  0   0.016   4.7333   2.4109  -0.1023
 84P  C6   C  CR15  0  -0.115  -2.6019  -0.3008  -0.1015
 84P  C7   C  CR6   0   0.102   3.5004   0.2247  -0.5987
 84P  C8   C  CR5   0  -0.130   4.1294   1.2202   0.2629
 84P  C10  C  CR56  0   0.447   2.2273  -1.7434  -0.9320
 84P  C13  C  CR16  0  -0.287  -1.8578  -2.3357   2.6823
 84P  C15  C  CR6   0   0.199  -0.2441  -2.6991   0.9454
 84P  C17  C  CH2   0  -0.464  -6.0124   3.9286  -1.0451
 84P  C1   C  CR16  0  -0.352   3.6181   0.3377  -2.0115
 84P  C2   C  CR16  0  -0.267   3.0520  -0.5652  -2.8761
 84P  C3   C  CR16  0  -0.396   2.7908  -0.8287  -0.0456
 84P  C9   C  CR56  0   0.101   2.3385  -1.6309  -2.3167
 84P  C11  C  CR5   0   0.349  -3.6129   0.0374   0.7761
 84P  C12  C  CR56  0   0.529  -2.4617  -1.4128   1.8139
 84P  C14  C  CR16  0  -0.266  -0.7404  -2.9801   2.2441
 84P  C16  C  C     0   0.587  -4.8760   1.7050  -0.4765
 84P  C18  C  CH2   0  -0.463  -6.8399   2.8550  -1.6461
 84P  C19  C  CH1   0  -0.436  -6.0708   2.5771  -0.3795
 84P  N22  N  N     0  -0.275   4.8997   2.2722   2.1061
 84P  N23  N  N     0  -0.318   1.6672  -2.6755  -2.8838
 84P  N24  N  N     0  -0.496  -3.5246  -0.6404   1.9399
 84P  N25  N  N     0  -0.060   1.1718  -3.3890  -1.9495
 84P  N26  N  N     0  -0.243  -0.7929  -1.8486   0.1313
 84P  N27  N  N     0  -0.340  -1.8751  -1.2316   0.5804
 84P  N28  N  NR5   0  -0.267   5.1698   2.9936   1.0225
 84P  N29  N  NR5   0  -0.401   1.4987  -2.8722  -0.7657
 84P  N30  N  NH1   0  -0.734  -4.6514   0.9340   0.6194
 84P  O31  O  O     0  -0.475  -4.1481   1.6726  -1.4547
 84P  H1   H  HCR5  0   0.262   3.9467   0.4427   2.3638
 84P  H2   H  HCR5  0   0.296   4.8741   2.8767  -1.0644
 84P  H3   H  HCR5  0   0.309  -2.3435   0.0091  -1.0958
 84P  H4   H  HCR6  0   0.296  -2.2786  -2.5081   3.6628
 84P  H6   H  HCH2  0   0.267  -6.5094   4.7409  -0.5323
 84P  H12  H  HCR6  0   0.257   4.1784   1.1659  -2.4244
 84P  H13  H  HCR6  0   0.274   3.1561  -0.4559  -3.9472
 84P  H14  H  HCR6  0   0.273   2.6725  -0.9340   1.0250
 84P  H15  H  HCR6  0   0.286  -0.2273  -3.6979   2.8691
 84P  H16  H  HCH2  0   0.267  -7.9159   2.9156  -1.5536
 84P  H17  H  HCH2  0   0.261  -6.4865   2.3819  -2.5530
 84P  H18  H  HCH1  0   0.286  -6.6486   2.5102   0.5350
 84P  H19  H  HNH1  0   0.415  -5.2806   1.0054   1.4052
 84P  C20  C  CH3   0  -0.507   5.8656   4.2520   1.1446
 84P  C21  C  CH2   0  -0.361   0.9807  -3.4254   0.4515
 84P  H5   H  HCH2  0   0.261  -5.0871   4.2002  -1.5363
 84P  H7   H  HCH3  0   0.263   5.2988   4.9382   1.7703
 84P  H8   H  HCH3  0   0.263   6.8507   4.0989   1.5811
 84P  H9   H  HCH3  0   0.260   5.9815   4.6888   0.1570
 84P  H10  H  HCH2  0   0.302   1.7603  -3.4017   1.2144
 84P  H11  H  HCH2  0   0.321   0.7445  -4.4754   0.2736

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
 84P  C17  C18  single    1.483  0.020  1.483
 84P  C17  C19  single    1.508  0.020  1.508
 84P  C18  C19  single    1.508  0.020  1.508
 84P  C19  C16  single    1.482  0.020  1.482
 84P  C16  O31  double    1.220  0.020  1.220
 84P  C16  N30  single    1.359  0.020  1.359
 84P  N30  C11  single    1.381  0.020  1.381
 84P  C20  N28  single    1.443  0.020  1.443
 84P  N28  C5   aromatic  1.340  0.020  1.340
 84P  N28  N22  aromatic  1.330  0.020  1.330
 84P  C11  N24  aromatic  1.350  0.020  1.350
 84P  C11  C6   aromatic  1.381  0.020  1.381
 84P  C5   C8   aromatic  1.384  0.020  1.384
 84P  N24  C12  aromatic  1.320  0.020  1.320
 84P  N22  C4   aromatic  1.317  0.020  1.317
 84P  C6   N27  aromatic  1.364  0.020  1.364
 84P  C8   C4   aromatic  1.411  0.020  1.411
 84P  C8   C7   single    1.459  0.020  1.459
 84P  C1   C7   aromatic  1.422  0.020  1.422
 84P  C1   C2   aromatic  1.372  0.020  1.372
 84P  C12  N27  aromatic  1.378  0.020  1.378
 84P  C12  C13  aromatic  1.404  0.020  1.404
 84P  C7   C3   aromatic  1.385  0.020  1.385
 84P  N27  N26  aromatic  1.324  0.020  1.324
 84P  C2   C9   aromatic  1.399  0.020  1.399
 84P  C13  C14  aromatic  1.362  0.020  1.362
 84P  C3   C10  aromatic  1.393  0.020  1.393
 84P  C9   C10  aromatic  1.394  0.020  1.394
 84P  C9   N23  aromatic  1.365  0.020  1.365
 84P  N26  C15  aromatic  1.299  0.020  1.299
 84P  C10  N29  aromatic  1.354  0.020  1.354
 84P  C14  C15  aromatic  1.418  0.020  1.418
 84P  N23  N25  aromatic  1.276  0.020  1.276
 84P  C15  C21  single    1.507  0.020  1.507
 84P  N29  N25  aromatic  1.332  0.020  1.332
 84P  N29  C21  single    1.434  0.020  1.434
 84P  C4   H1   single    0.930  0.020  1.080
 84P  C5   H2   single    0.930  0.020  1.080
 84P  C6   H3   single    0.930  0.020  1.080
 84P  C13  H4   single    0.930  0.020  1.080
 84P  C17  H5   single    0.970  0.020  1.090
 84P  C17  H6   single    0.970  0.020  1.090
 84P  C20  H7   single    0.970  0.020  1.090
 84P  C20  H8   single    0.970  0.020  1.090
 84P  C20  H9   single    0.970  0.020  1.090
 84P  C21  H10  single    0.970  0.020  1.090
 84P  C21  H11  single    0.970  0.020  1.090
 84P  C1   H12  single    0.930  0.020  1.080
 84P  C2   H13  single    0.930  0.020  1.080
 84P  C3   H14  single    0.930  0.020  1.080
 84P  C14  H15  single    0.930  0.020  1.080
 84P  C18  H16  single    0.970  0.020  1.090
 84P  C18  H17  single    0.970  0.020  1.090
 84P  C19  H18  single    0.970  0.020  1.090
 84P  N30  H19  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
 84P  H1   C4   N22  119.92  3.000
 84P  H1   C4   C8   128.44  3.000
 84P  N22  C4   C8   111.64  3.000
 84P  H2   C5   N28  121.24  3.000
 84P  H2   C5   C8   131.61  3.000
 84P  N28  C5   C8   107.14  3.000
 84P  H3   C6   N27  122.15  3.000
 84P  H3   C6   C11  133.99  3.000
 84P  N27  C6   C11  103.86  3.000
 84P  C3   C7   C1   119.96  3.000
 84P  C3   C7   C8   120.25  3.000
 84P  C1   C7   C8   119.78  3.000
 84P  C7   C8   C5   128.26  3.000
 84P  C7   C8   C4   128.42  3.000
 84P  C5   C8   C4   103.32  3.000
 84P  N29  C10  C9   103.43  3.000
 84P  N29  C10  C3   133.41  3.000
 84P  C9   C10  C3   123.16  3.000
 84P  H4   C13  C14  122.39  3.000
 84P  H4   C13  C12  119.91  3.000
 84P  C14  C13  C12  117.70  3.000
 84P  N26  C15  C14  123.76  3.000
 84P  C14  C15  C21  119.27  3.000
 84P  N26  C15  C21  116.97  3.000
 84P  H6   C17  H5   114.81  3.000
 84P  H6   C17  C19  116.49  3.000
 84P  H5   C17  C19  117.29  3.000
 84P  H6   C17  C18  118.65  3.000
 84P  H5   C17  C18  118.35  3.000
 84P  C19  C17  C18   60.55  3.000
 84P  H12  C1   C2   118.48  3.000
 84P  H12  C1   C7   118.87  3.000
 84P  C2   C1   C7   122.65  3.000
 84P  H13  C2   C9   121.46  3.000
 84P  H13  C2   C1   121.18  3.000
 84P  C9   C2   C1   117.36  3.000
 84P  H14  C3   C10  121.43  3.000
 84P  H14  C3   C7   121.66  3.000
 84P  C10  C3   C7   116.90  3.000
 84P  N23  C9   C2   131.88  3.000
 84P  N23  C9   C10  108.16  3.000
 84P  C2   C9   C10  119.96  3.000
 84P  N30  C11  N24  118.23  3.000
 84P  N24  C11  C6   112.16  3.000
 84P  N30  C11  C6   129.61  3.000
 84P  N27  C12  N24  110.57  3.000
 84P  N27  C12  C13  117.20  3.000
 84P  N24  C12  C13  132.23  3.000
 84P  H15  C14  C15  119.65  3.000
 84P  H15  C14  C13  121.15  3.000
 84P  C15  C14  C13  119.19  3.000
 84P  O31  C16  N30  122.22  3.000
 84P  N30  C16  C19  114.47  3.000
 84P  O31  C16  C19  123.31  3.000
 84P  H17  C18  H16  114.90  3.000
 84P  H17  C18  C19  117.18  3.000
 84P  H16  C18  C19  116.48  3.000
 84P  H17  C18  C17  118.29  3.000
 84P  H16  C18  C17  118.68  3.000
 84P  C19  C18  C17   60.55  3.000
 84P  H18  C19  C18  116.64  3.000
 84P  H18  C19  C16  116.66  3.000
 84P  C18  C19  C16  117.68  3.000
 84P  H18  C19  C17  116.65  3.000
 84P  C16  C19  C17  117.85  3.000
 84P  C18  C19  C17   58.91  3.000
 84P  N28  N22  C4   105.44  3.000
 84P  N25  N23  C9   108.34  3.000
 84P  C12  N24  C11  105.32  3.000
 84P  N29  N25  N23  109.79  3.000
 84P  N27  N26  C15  115.97  3.000
 84P  N26  N27  C12  126.17  3.000
 84P  N26  N27  C6   125.73  3.000
 84P  C12  N27  C6   108.09  3.000
 84P  N22  N28  C20  120.14  3.000
 84P  N22  N28  C5   112.46  3.000
 84P  C20  N28  C5   127.40  3.000
 84P  N25  N29  C21  121.06  3.000
 84P  C21  N29  C10  128.35  3.000
 84P  N25  N29  C10  110.26  3.000
 84P  H19  N30  C16  119.01  3.000
 84P  H19  N30  C11  115.24  3.000
 84P  C16  N30  C11  125.75  3.000
 84P  H9   C20  H8   108.95  3.000
 84P  H9   C20  H7   108.96  3.000
 84P  H8   C20  H7   109.24  3.000
 84P  H9   C20  N28  108.98  3.000
 84P  H8   C20  N28  110.35  3.000
 84P  H7   C20  N28  110.33  3.000
 84P  H11  C21  H10  106.84  3.000
 84P  H11  C21  N29  108.13  3.000
 84P  H10  C21  N29  109.09  3.000
 84P  H11  C21  C15  109.96  3.000
 84P  H10  C21  C15  109.94  3.000
 84P  N29  C21  C15  112.70  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
 84P  CONST_01  C5   N28  N22  C4      0.00   0.0  0
 84P  CONST_02  N28  C5   C8   C4      0.00   0.0  0
 84P  CONST_03  C1   C7   C8   C4    180.00   0.0  0
 84P  CONST_04  C3   C7   C8   C4      0.00   0.0  0
 84P  CONST_05  N22  C4   C8   C5      0.00   0.0  0
 84P  CONST_06  C1   C7   C8   C5      0.00   0.0  0
 84P  CONST_07  C3   C7   C8   C5    180.00   0.0  0
 84P  CONST_08  C12  N24  C11  C6      0.00   0.0  0
 84P  CONST_09  N24  C12  N27  C6      0.00   0.0  0
 84P  CONST_10  C13  C12  N27  C6    180.00   0.0  0
 84P  CONST_11  C15  N26  N27  C6    180.00   0.0  0
 84P  CONST_12  N28  C5   C8   C7    180.00   0.0  0
 84P  CONST_13  N22  C4   C8   C7    180.00   0.0  0
 84P  CONST_14  C9   C2   C1   C7      0.00   0.0  0
 84P  CONST_15  C9   C10  C3   C7      0.00   0.0  0
 84P  CONST_16  N29  C10  C3   C7    180.00   0.0  0
 84P  CONST_17  N22  N28  C5   C8      0.00   0.0  0
 84P  CONST_18  N28  N22  C4   C8      0.00   0.0  0
 84P  CONST_19  C2   C1   C7   C8    180.00   0.0  0
 84P  CONST_20  C10  C3   C7   C8    180.00   0.0  0
 84P  CONST_21  C1   C7   C3   C10     0.00   0.0  0
 84P  CONST_22  C1   C2   C9   C10     0.00   0.0  0
 84P  CONST_23  N25  N23  C9   C10     0.00   0.0  0
 84P  CONST_24  N23  N25  N29  C10     0.00   0.0  0
 84P  CONST_25  C11  N24  C12  C13   180.00   0.0  0
 84P  CONST_26  N26  N27  C12  C13     0.00   0.0  0
 84P  CONST_27  N26  C15  C14  C13     0.00   0.0  0
 84P  CONST_28  C12  N27  N26  C15     0.00   0.0  0
 84P  CONST_29  C12  C13  C14  C15     0.00   0.0  0
 84P  CONST_30  N23  C9   C2   C1    180.00   0.0  0
 84P  CONST_31  C3   C7   C1   C2      0.00   0.0  0
 84P  CONST_32  C3   C10  C9   C2      0.00   0.0  0
 84P  CONST_33  N29  C10  C9   C2    180.00   0.0  0
 84P  CONST_34  N25  N23  C9   C2    180.00   0.0  0
 84P  CONST_35  N23  C9   C10  C3    180.00   0.0  0
 84P  CONST_36  N25  N29  C10  C3    180.00   0.0  0
 84P  CONST_37  N25  N29  C10  C9      0.00   0.0  0
 84P  CONST_38  N29  N25  N23  C9      0.00   0.0  0
 84P  CONST_39  N27  C12  N24  C11     0.00   0.0  0
 84P  CONST_40  C12  N27  C6   C11     0.00   0.0  0
 84P  CONST_41  N26  N27  C6   C11   180.00   0.0  0
 84P  CONST_42  N24  C12  C13  C14   180.00   0.0  0
 84P  CONST_43  N27  C12  C13  C14     0.00   0.0  0
 84P  CONST_44  N27  N26  C15  C14     0.00   0.0  0
 84P  CONST_45  N29  C10  C9   N23     0.00   0.0  0
 84P  CONST_46  N27  C6   C11  N24     0.00   0.0  0
 84P  CONST_47  N26  N27  C12  N24   180.00   0.0  0
 84P  CONST_48  C20  N28  N22  C4    180.00   0.0  0
 84P  CONST_49  C20  N28  C5   C8    180.00   0.0  0
 84P  CONST_50  C21  C15  C14  C13   180.00   0.0  0
 84P  CONST_51  N27  N26  C15  C21   180.00   0.0  0
 84P  CONST_52  C3   C10  N29  C21     0.00   0.0  0
 84P  CONST_53  C9   C10  N29  C21   180.00   0.0  0
 84P  CONST_54  N23  N25  N29  C21   180.00   0.0  0
 84P  CONST_55  N30  C11  N24  C12   180.00   0.0  0
 84P  CONST_56  N30  C11  C6   N27   180.00   0.0  0
 84P  CONST_57  H2   C5   C8   C4    180.00   0.0  0
 84P  CONST_58  H1   C4   C8   C5    180.00   0.0  0
 84P  CONST_59  H13  C2   C1   C7    180.00   0.0  0
 84P  CONST_60  H12  C1   C7   C8      0.00   0.0  0
 84P  CONST_61  H14  C3   C7   C8      0.00   0.0  0
 84P  CONST_62  H4   C13  C14  C15   180.00   0.0  0
 84P  CONST_63  H3   C6   N27  C12   180.00   0.0  0
 84P  CONST_64  H15  C14  C13  C12   180.00   0.0  0
 84P  CONST_65  C19  C16  N30  C11   180.00   0.0  0
 84P  CONST_66  C16  N30  C11  C6      0.00   0.0  0
 84P  CONST_67  N24  C11  N30  C16   180.00   0.0  0
 84P  CONST_68  H19  N30  C11  C6    180.00   0.0  0
 84P  CONST_69  O31  C16  N30  C11     0.00   0.0  0
 84P  Var_01    C15  C21  N29  C10    76.93  30.0  2
 84P  Var_02    C16  C19  C18  C17  -107.44  30.0  1
 84P  Var_03    N29  C21  C15  C14  -169.56  30.0  2
 84P  Var_04    O31  C16  C19  C17   -34.37  30.0  3
 84P  Var_05    H7   C20  N28  C5    120.35  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
 84P  chir_01  C19  C17  C18  C16  both

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
 84P  plan-1  C4   0.020
 84P  plan-1  C5   0.020
 84P  plan-1  C7   0.020
 84P  plan-1  C8   0.020
 84P  plan-1  N22  0.020
 84P  plan-1  N28  0.020
 84P  plan-1  H1   0.020
 84P  plan-1  H2   0.020
 84P  plan-1  C20  0.020
 84P  plan-2  C7   0.020
 84P  plan-2  C8   0.020
 84P  plan-2  C10  0.020
 84P  plan-2  C1   0.020
 84P  plan-2  C2   0.020
 84P  plan-2  C3   0.020
 84P  plan-2  C9   0.020
 84P  plan-2  N23  0.020
 84P  plan-2  N25  0.020
 84P  plan-2  N29  0.020
 84P  plan-2  H12  0.020
 84P  plan-2  H13  0.020
 84P  plan-2  H14  0.020
 84P  plan-2  C21  0.020
 84P  plan-3  C6   0.020
 84P  plan-3  C13  0.020
 84P  plan-3  C15  0.020
 84P  plan-3  C11  0.020
 84P  plan-3  C12  0.020
 84P  plan-3  C14  0.020
 84P  plan-3  N24  0.020
 84P  plan-3  N26  0.020
 84P  plan-3  N27  0.020
 84P  plan-3  N30  0.020
 84P  plan-3  H3   0.020
 84P  plan-3  H4   0.020
 84P  plan-3  H15  0.020
 84P  plan-3  C21  0.020
 84P  plan-4  C11  0.020
 84P  plan-4  C16  0.020
 84P  plan-4  C19  0.020
 84P  plan-4  N30  0.020
 84P  plan-4  O31  0.020
 84P  plan-4  H19  0.020

