# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:24:54 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(N)=O
#
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
 7GL  7GL  6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide  ligand  41  23  .  2022-07-23  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_7GL
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
 7GL  C13  C  CR16  0  -0.402   3.1462   1.5778  -0.4435
 7GL  C18  C  CH3   0  -0.724   3.6612  -2.1638   1.5798
 7GL  C17  C  CR16  0  -0.373   2.2531  -0.2069   0.9037
 7GL  C16  C  CR6   0   0.120   3.4847  -0.8529   0.8680
 7GL  C15  C  CR16  0  -0.376   4.5415  -0.2660   0.1788
 7GL  C19  C  CH3   0  -0.725   5.5273   1.5702  -1.2329
 7GL  C21  C  CH3   0  -0.533  -3.8595   3.8093   0.2735
 7GL  C11  C  C     0   0.461  -1.3136  -3.0259  -0.4133
 7GL  C12  C  CR6   0   0.388   2.0739   1.0036   0.2376
 7GL  C1   C  CR56  0   0.456  -2.9067   0.2206  -0.1006
 7GL  N2   N  N     0  -0.384  -1.7818  -0.5312  -0.1327
 7GL  N3   N  N     0  -0.390  -0.5181  -0.0979  -0.0268
 7GL  C4   C  CR6   0   0.534  -0.3952   1.1956   0.1485
 7GL  C5   C  CR16  0  -0.482  -1.4830   2.1049   0.2053
 7GL  C6   C  CR6   0   0.373  -2.7719   1.6337   0.0737
 7GL  N7   N  N     0  -0.458  -3.9978  -0.5173  -0.2379
 7GL  C8   C  CR15  0  -0.191  -3.5514  -1.7783  -0.3619
 7GL  C9   C  CR5   0   0.159  -2.1716  -1.8363  -0.3013
 7GL  N10  N  NH1   0  -0.782   0.8652   1.7078   0.2779
 7GL  C14  C  CR6   0   0.126   4.3872   0.9539  -0.4750
 7GL  N20  N  NH1   0  -0.665  -3.8772   2.3796   0.1061
 7GL  N22  N  NH2   0  -0.841   0.0111  -2.8275  -0.3783
 7GL  O23  O  O     0  -0.490  -1.8345  -4.1294  -0.5371
 7GL  H27  H  HCR6  0   0.254   3.0048   2.5228  -0.9570
 7GL  H31  H  HCH3  0   0.242   3.0955  -2.9590   1.0904
 7GL  H32  H  HCH3  0   0.245   4.7062  -2.4694   1.6001
 7GL  H30  H  HCH3  0   0.246   3.3077  -2.1080   2.6099
 7GL  H29  H  HCR6  0   0.261   1.4427  -0.6394   1.4747
 7GL  H28  H  HCR6  0   0.238   5.5064  -0.7609   0.1631
 7GL  H33  H  HCH3  0   0.249   5.4546   1.3437  -2.2986
 7GL  H34  H  HCH3  0   0.244   5.5339   2.6556  -1.1347
 7GL  H35  H  HCH3  0   0.244   6.4881   1.1927  -0.8853
 7GL  H37  H  HCH3  0   0.243  -3.2950   4.2997  -0.5227
 7GL  H38  H  HCH3  0   0.269  -4.8813   4.1750   0.2442
 7GL  H39  H  HCH3  0   0.243  -3.4184   4.0967   1.2306
 7GL  H24  H  HCR6  0   0.294  -1.2833   3.1564   0.3571
 7GL  H25  H  HCR5  0   0.272  -4.2245  -2.6113  -0.4936
 7GL  H26  H  HNH1  0   0.411   0.9386   2.7029   0.1373
 7GL  H36  H  HNH1  0   0.406  -4.7619   1.9146  -0.0111
 7GL  H41  H  HNH2  0   0.402   0.6321  -3.6115  -0.4938
 7GL  H40  H  HNH2  0   0.433   0.3967  -1.8954  -0.3056

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
 7GL  C19  C14  single    1.501  0.020  1.501
 7GL  C14  C15  aromatic  1.393  0.020  1.393
 7GL  C14  C13  aromatic  1.389  0.020  1.389
 7GL  C15  C16  aromatic  1.391  0.020  1.391
 7GL  C13  C12  aromatic  1.394  0.020  1.394
 7GL  C18  C16  single    1.502  0.020  1.502
 7GL  C16  C17  aromatic  1.391  0.020  1.391
 7GL  C12  C17  aromatic  1.393  0.020  1.393
 7GL  C12  N10  single    1.399  0.020  1.399
 7GL  N22  C11  single    1.340  0.020  1.340
 7GL  N10  C4   single    1.367  0.020  1.367
 7GL  N3   C4   aromatic  1.311  0.020  1.311
 7GL  N3   N2   aromatic  1.340  0.020  1.340
 7GL  C11  O23  double    1.227  0.020  1.227
 7GL  C11  C9   single    1.471  0.020  1.471
 7GL  C4   C5   aromatic  1.419  0.020  1.419
 7GL  N2   C9   aromatic  1.372  0.020  1.372
 7GL  N2   C1   aromatic  1.353  0.020  1.353
 7GL  C9   C8   aromatic  1.382  0.020  1.382
 7GL  C5   C6   aromatic  1.379  0.020  1.379
 7GL  C1   C6   aromatic  1.430  0.020  1.430
 7GL  C1   N7   aromatic  1.324  0.020  1.324
 7GL  C8   N7   aromatic  1.343  0.020  1.343
 7GL  C6   N20  single    1.334  0.020  1.334
 7GL  N20  C21  single    1.440  0.020  1.440
 7GL  C13  H27  single    0.930  0.020  1.080
 7GL  C18  H31  single    0.970  0.020  1.090
 7GL  C18  H32  single    0.970  0.020  1.090
 7GL  C18  H30  single    0.970  0.020  1.090
 7GL  C17  H29  single    0.930  0.020  1.080
 7GL  C15  H28  single    0.930  0.020  1.080
 7GL  C19  H33  single    0.970  0.020  1.090
 7GL  C19  H34  single    0.970  0.020  1.090
 7GL  C19  H35  single    0.970  0.020  1.090
 7GL  C21  H37  single    0.970  0.020  1.090
 7GL  C21  H38  single    0.970  0.020  1.090
 7GL  C21  H39  single    0.970  0.020  1.090
 7GL  C5   H24  single    0.930  0.020  1.080
 7GL  C8   H25  single    0.930  0.020  1.080
 7GL  N10  H26  single    0.860  0.020  1.020
 7GL  N20  H36  single    0.860  0.020  1.020
 7GL  N22  H41  single    0.860  0.020  1.020
 7GL  N22  H40  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
 7GL  H27  C13  C14  119.80  3.000
 7GL  H27  C13  C12  119.33  3.000
 7GL  C14  C13  C12  120.88  3.000
 7GL  H30  C18  H32  107.93  3.000
 7GL  H30  C18  H31  107.02  3.000
 7GL  H32  C18  H31  107.53  3.000
 7GL  H30  C18  C16  111.40  3.000
 7GL  H32  C18  C16  111.50  3.000
 7GL  H31  C18  C16  111.25  3.000
 7GL  H29  C17  C12  120.22  3.000
 7GL  H29  C17  C16  119.43  3.000
 7GL  C12  C17  C16  120.33  3.000
 7GL  C15  C16  C17  119.29  3.000
 7GL  C17  C16  C18  119.81  3.000
 7GL  C15  C16  C18  120.90  3.000
 7GL  H28  C15  C14  119.43  3.000
 7GL  H28  C15  C16  119.37  3.000
 7GL  C14  C15  C16  121.19  3.000
 7GL  H35  C19  H34  108.12  3.000
 7GL  H35  C19  H33  107.36  3.000
 7GL  H34  C19  H33  107.15  3.000
 7GL  H35  C19  C14  111.49  3.000
 7GL  H34  C19  C14  111.59  3.000
 7GL  H33  C19  C14  110.91  3.000
 7GL  H39  C21  H38  108.37  3.000
 7GL  H39  C21  H37  108.17  3.000
 7GL  H38  C21  H37  108.39  3.000
 7GL  H39  C21  N20  111.61  3.000
 7GL  H38  C21  N20  108.65  3.000
 7GL  H37  C21  N20  111.56  3.000
 7GL  O23  C11  N22  123.76  3.000
 7GL  O23  C11  C9   119.18  3.000
 7GL  N22  C11  C9   117.06  3.000
 7GL  N10  C12  C17  122.31  3.000
 7GL  N10  C12  C13  118.11  3.000
 7GL  C17  C12  C13  119.51  3.000
 7GL  N7   C1   C6   129.85  3.000
 7GL  N7   C1   N2   111.89  3.000
 7GL  C6   C1   N2   118.25  3.000
 7GL  C9   N2   N3   125.80  3.000
 7GL  C9   N2   C1   107.16  3.000
 7GL  N3   N2   C1   127.04  3.000
 7GL  C4   N3   N2   114.70  3.000
 7GL  N10  C4   C5   117.58  3.000
 7GL  C5   C4   N3   124.46  3.000
 7GL  N10  C4   N3   117.96  3.000
 7GL  H24  C5   C6   121.23  3.000
 7GL  H24  C5   C4   119.17  3.000
 7GL  C6   C5   C4   119.59  3.000
 7GL  N20  C6   C5   125.54  3.000
 7GL  N20  C6   C1   118.51  3.000
 7GL  C5   C6   C1   115.94  3.000
 7GL  C8   N7   C1   105.00  3.000
 7GL  H25  C8   C9   126.56  3.000
 7GL  H25  C8   N7   121.92  3.000
 7GL  C9   C8   N7   111.53  3.000
 7GL  C8   C9   N2   104.42  3.000
 7GL  C8   C9   C11  127.79  3.000
 7GL  N2   C9   C11  127.79  3.000
 7GL  H26  N10  C4   115.09  3.000
 7GL  H26  N10  C12  115.47  3.000
 7GL  C4   N10  C12  127.25  3.000
 7GL  C19  C14  C15  120.83  3.000
 7GL  C15  C14  C13  118.79  3.000
 7GL  C19  C14  C13  120.36  3.000
 7GL  H36  N20  C6   117.86  3.000
 7GL  H36  N20  C21  118.90  3.000
 7GL  C6   N20  C21  123.23  3.000
 7GL  H40  N22  H41  119.39  3.000
 7GL  H40  N22  C11  121.02  3.000
 7GL  H41  N22  C11  119.44  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
 7GL  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 7GL  CONST_02  C16  C17  C12  C13    0.00   0.0  0
 7GL  CONST_03  C14  C15  C16  C17    0.00   0.0  0
 7GL  CONST_04  C14  C13  C12  C17    0.00   0.0  0
 7GL  CONST_05  C12  C13  C14  C15    0.00   0.0  0
 7GL  CONST_06  C12  C17  C16  C15    0.00   0.0  0
 7GL  CONST_07  C4   N3   N2   C1     0.00   0.0  0
 7GL  CONST_08  C8   C9   N2   C1     0.00   0.0  0
 7GL  CONST_09  C4   C5   C6   C1     0.00   0.0  0
 7GL  CONST_10  C9   C8   N7   C1     0.00   0.0  0
 7GL  CONST_11  C5   C4   N3   N2     0.00   0.0  0
 7GL  CONST_12  N7   C8   C9   N2     0.00   0.0  0
 7GL  CONST_13  C5   C6   C1   N2     0.00   0.0  0
 7GL  CONST_14  C8   N7   C1   N2     0.00   0.0  0
 7GL  CONST_15  C6   C5   C4   N3     0.00   0.0  0
 7GL  CONST_16  C8   C9   N2   N3   180.00   0.0  0
 7GL  CONST_17  C6   C1   N2   N3     0.00   0.0  0
 7GL  CONST_18  N7   C1   N2   N3   180.00   0.0  0
 7GL  CONST_19  C9   N2   N3   C4   180.00   0.0  0
 7GL  CONST_20  N7   C1   C6   C5   180.00   0.0  0
 7GL  CONST_21  C9   N2   C1   C6   180.00   0.0  0
 7GL  CONST_22  C8   N7   C1   C6   180.00   0.0  0
 7GL  CONST_23  C9   N2   C1   N7     0.00   0.0  0
 7GL  CONST_24  C14  C15  C16  C18  180.00   0.0  0
 7GL  CONST_25  C12  C17  C16  C18  180.00   0.0  0
 7GL  CONST_26  C19  C14  C15  C16  180.00   0.0  0
 7GL  CONST_27  N10  C12  C17  C16  180.00   0.0  0
 7GL  CONST_28  C12  C13  C14  C19  180.00   0.0  0
 7GL  CONST_29  N3   N2   C9   C11    0.00   0.0  0
 7GL  CONST_30  C1   N2   C9   C11  180.00   0.0  0
 7GL  CONST_31  N7   C8   C9   C11  180.00   0.0  0
 7GL  CONST_32  N10  C4   N3   N2   180.00   0.0  0
 7GL  CONST_33  N20  C6   C1   N2   180.00   0.0  0
 7GL  CONST_34  N20  C6   C5   C4   180.00   0.0  0
 7GL  CONST_35  N10  C4   C5   C6   180.00   0.0  0
 7GL  CONST_36  N20  C6   C1   N7     0.00   0.0  0
 7GL  CONST_37  C14  C13  C12  N10  180.00   0.0  0
 7GL  CONST_38  H28  C15  C14  C13  180.00   0.0  0
 7GL  CONST_39  H29  C17  C12  C13  180.00   0.0  0
 7GL  CONST_40  H27  C13  C12  C17  180.00   0.0  0
 7GL  CONST_41  H24  C5   C6   C1   180.00   0.0  0
 7GL  CONST_42  H25  C8   N7   C1   180.00   0.0  0
 7GL  CONST_43  C5   C6   N20  C21    0.00   0.0  0
 7GL  CONST_44  C1   C6   N20  C21  180.00   0.0  0
 7GL  CONST_45  H36  N20  C6   C1     0.00   0.0  0
 7GL  CONST_46  H41  N22  C11  C9   180.00   0.0  0
 7GL  CONST_47  H40  N22  C11  C9     0.00   0.0  0
 7GL  Var_01    C4   N10  C12  C13  139.30  30.0  2
 7GL  Var_02    N3   C4   N10  C12    0.41  30.0  2
 7GL  Var_03    N22  C11  C9   N2    -1.63  30.0  3
 7GL  Var_04    H33  C19  C14  C13  -81.10  30.0  2
 7GL  Var_05    H31  C18  C16  C17   69.05  30.0  2
 7GL  Var_06    H37  C21  N20  C6    59.38  30.0  3

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
 7GL  plan-1  C13  0.020
 7GL  plan-1  C18  0.020
 7GL  plan-1  C17  0.020
 7GL  plan-1  C16  0.020
 7GL  plan-1  C15  0.020
 7GL  plan-1  C19  0.020
 7GL  plan-1  C12  0.020
 7GL  plan-1  N10  0.020
 7GL  plan-1  C14  0.020
 7GL  plan-1  H27  0.020
 7GL  plan-1  H29  0.020
 7GL  plan-1  H28  0.020
 7GL  plan-2  C11  0.020
 7GL  plan-2  C1   0.020
 7GL  plan-2  N2   0.020
 7GL  plan-2  N3   0.020
 7GL  plan-2  C4   0.020
 7GL  plan-2  C5   0.020
 7GL  plan-2  C6   0.020
 7GL  plan-2  N7   0.020
 7GL  plan-2  C8   0.020
 7GL  plan-2  C9   0.020
 7GL  plan-2  N10  0.020
 7GL  plan-2  N20  0.020
 7GL  plan-2  H24  0.020
 7GL  plan-2  H25  0.020
 7GL  plan-3  C11  0.020
 7GL  plan-3  C9   0.020
 7GL  plan-3  N22  0.020
 7GL  plan-3  O23  0.020
 7GL  plan-3  H41  0.020
 7GL  plan-3  H40  0.020
 7GL  plan-4  C21  0.020
 7GL  plan-4  C6   0.020
 7GL  plan-4  N20  0.020
 7GL  plan-4  H36  0.020

