# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 11:49:57 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)c2n3nc(Cl)cc(N)c3nc2C
#
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
 3K7  3K7  6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine  ligand  37  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3K7
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
 3K7  C1   C   CR16  0  -0.453  -2.0164  -0.8607  -0.3838
 3K7  C2   C   CR6   0   0.055  -0.9380  -0.2655   0.2870
 3K7  C3   C   CR16  0  -0.304  -1.1396   0.9464   0.9305
 3K7  C4   C   CR16  0  -0.375  -2.3917   1.5535   0.9135
 3K7  C5   C   CR6   0   0.306  -3.4614   0.9612   0.2618
 3K7  C6   C   CR6   0   0.333  -3.2671  -0.2709  -0.3966
 3K7  O1   O   O2    0  -0.461  -4.7046   1.4678   0.1963
 3K7  O2   O   O2    0  -0.465  -4.3506  -0.7803  -1.0109
 3K7  C7   C   CR5   0   0.287   0.3458  -0.9579   0.3096
 3K7  C8   C   CR5   0   0.078   0.6577  -2.2949   0.5046
 3K7  N9   N   N     0  -0.467   1.9960  -2.4927   0.4490
 3K7  C10  C   CR56  0   0.460   2.5216  -1.3075   0.2239
 3K7  N11  N   N     0  -0.414   1.5582  -0.3432   0.1351
 3K7  C12  C   CR6   0   0.335   3.8855  -0.9270   0.0782
 3K7  C13  C   CR16  0  -0.345   4.1153   0.4187  -0.1572
 3K7  C14  C   CR6   0   0.146   3.0071   1.2723  -0.2350
 3K7  N18  N   N     0  -0.267   1.7569   0.9580  -0.1053
 3K7  C9   C   CH3   0  -0.762  -0.2821  -3.4204   0.7651
 3K7  CL   CL  CL    0  -0.093   3.3033   2.9476  -0.5426
 3K7  N12  N   NH2   0  -0.840   4.8319  -1.8596   0.1868
 3K7  C11  C   CH3   0  -0.439  -4.2139  -2.0068  -1.6989
 3K7  C15  C   CH3   0  -0.438  -4.9561   2.7034   0.8349
 3K7  H1   H   HCR6  0   0.279  -1.8475  -1.7892  -0.9116
 3K7  H2   H   HCR6  0   0.251  -0.3331   1.4301   1.4628
 3K7  H3   H   HCR6  0   0.284  -2.5156   2.4966   1.4282
 3K7  H4   H   HCR6  0   0.295   5.1164   0.8049  -0.2820
 3K7  H5   H   HCH3  0   0.250  -0.6068  -3.9003  -0.1607
 3K7  H6   H   HCH3  0   0.256   0.2040  -4.1828   1.3722
 3K7  H7   H   HCH3  0   0.248  -1.1757  -3.0850   1.2904
 3K7  H8   H   HNH2  0   0.411   4.5818  -2.8294   0.2749
 3K7  H9   H   HNH2  0   0.413   5.8000  -1.6386   0.0322
 3K7  H10  H   HCH3  0   0.229  -3.4847  -1.9418  -2.5109
 3K7  H11  H   HCH3  0   0.226  -3.9251  -2.8226  -1.0301
 3K7  H12  H   HCH3  0   0.262  -5.1893  -2.2325  -2.1225
 3K7  H13  H   HCH3  0   0.229  -4.7831   2.6501   1.9130
 3K7  H14  H   HCH3  0   0.229  -4.3448   3.5095   0.4201
 3K7  H15  H   HCH3  0   0.261  -6.0044   2.9324   0.6605

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
 3K7  C15  O1   single    1.413  0.020  1.413
 3K7  O1   C5   single    1.344  0.020  1.344
 3K7  CL   C14  single    1.729  0.020  1.729
 3K7  C4   C5   aromatic  1.386  0.020  1.386
 3K7  C4   C3   aromatic  1.392  0.020  1.392
 3K7  C5   C6   aromatic  1.410  0.020  1.410
 3K7  C3   C2   aromatic  1.387  0.020  1.387
 3K7  C14  N18  aromatic  1.296  0.020  1.296
 3K7  C14  C13  aromatic  1.401  0.020  1.401
 3K7  N18  N11  aromatic  1.338  0.020  1.338
 3K7  C6   O2   single    1.346  0.020  1.346
 3K7  C6   C1   aromatic  1.383  0.020  1.383
 3K7  C2   C1   aromatic  1.403  0.020  1.403
 3K7  C2   C7   single    1.459  0.020  1.459
 3K7  C13  C12  aromatic  1.385  0.020  1.385
 3K7  C11  O2   single    1.413  0.020  1.413
 3K7  N11  C7   aromatic  1.370  0.020  1.370
 3K7  N11  C10  aromatic  1.366  0.020  1.366
 3K7  C7   C8   aromatic  1.387  0.020  1.387
 3K7  C12  C10  aromatic  1.423  0.020  1.423
 3K7  C12  N12  single    1.333  0.020  1.333
 3K7  C10  N9   aromatic  1.316  0.020  1.316
 3K7  C8   N9   aromatic  1.354  0.020  1.354
 3K7  C8   C9   single    1.489  0.020  1.489
 3K7  C1   H1   single    0.930  0.020  1.080
 3K7  C3   H2   single    0.930  0.020  1.080
 3K7  C4   H3   single    0.930  0.020  1.080
 3K7  C13  H4   single    0.930  0.020  1.080
 3K7  C9   H5   single    0.970  0.020  1.090
 3K7  C9   H6   single    0.970  0.020  1.090
 3K7  C9   H7   single    0.970  0.020  1.090
 3K7  N12  H8   single    0.860  0.020  1.020
 3K7  N12  H9   single    0.860  0.020  1.020
 3K7  C11  H10  single    0.970  0.020  1.090
 3K7  C11  H11  single    0.970  0.020  1.090
 3K7  C11  H12  single    0.970  0.020  1.090
 3K7  C15  H13  single    0.970  0.020  1.090
 3K7  C15  H14  single    0.970  0.020  1.090
 3K7  C15  H15  single    0.970  0.020  1.090

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
 3K7  H1   C1   C6   120.19  3.000
 3K7  H1   C1   C2   118.54  3.000
 3K7  C6   C1   C2   121.26  3.000
 3K7  C7   C2   C3   122.38  3.000
 3K7  C7   C2   C1   118.86  3.000
 3K7  C3   C2   C1   118.75  3.000
 3K7  H2   C3   C4   118.83  3.000
 3K7  H2   C3   C2   120.74  3.000
 3K7  C4   C3   C2   120.42  3.000
 3K7  H3   C4   C5   120.54  3.000
 3K7  H3   C4   C3   118.54  3.000
 3K7  C5   C4   C3   120.92  3.000
 3K7  O1   C5   C6   115.72  3.000
 3K7  C6   C5   C4   119.12  3.000
 3K7  O1   C5   C4   125.16  3.000
 3K7  O2   C6   C5   115.65  3.000
 3K7  O2   C6   C1   124.83  3.000
 3K7  C5   C6   C1   119.52  3.000
 3K7  C15  O1   C5   118.17  3.000
 3K7  C11  O2   C6   118.23  3.000
 3K7  N11  C7   C8   104.56  3.000
 3K7  C8   C7   C2   131.12  3.000
 3K7  N11  C7   C2   124.31  3.000
 3K7  C9   C8   N9   121.37  3.000
 3K7  C9   C8   C7   127.69  3.000
 3K7  N9   C8   C7   110.94  3.000
 3K7  C10  N9   C8   105.68  3.000
 3K7  C12  C10  N11  118.71  3.000
 3K7  C12  C10  N9   129.87  3.000
 3K7  N11  C10  N9   111.42  3.000
 3K7  N18  N11  C10  126.40  3.000
 3K7  C10  N11  C7   107.40  3.000
 3K7  N18  N11  C7   126.18  3.000
 3K7  N12  C12  C13  125.14  3.000
 3K7  N12  C12  C10  119.01  3.000
 3K7  C13  C12  C10  115.85  3.000
 3K7  H4   C13  C14  120.58  3.000
 3K7  H4   C13  C12  121.38  3.000
 3K7  C14  C13  C12  118.04  3.000
 3K7  CL   C14  N18  114.72  3.000
 3K7  N18  C14  C13  127.58  3.000
 3K7  CL   C14  C13  117.69  3.000
 3K7  C14  N18  N11  113.40  3.000
 3K7  H7   C9   H6   108.23  3.000
 3K7  H7   C9   H5   107.46  3.000
 3K7  H6   C9   H5   107.31  3.000
 3K7  H7   C9   C8   111.67  3.000
 3K7  H6   C9   C8   110.18  3.000
 3K7  H5   C9   C8   111.81  3.000
 3K7  H9   N12  H8   117.72  3.000
 3K7  H9   N12  C12  121.17  3.000
 3K7  H8   N12  C12  120.36  3.000
 3K7  H12  C11  H11  108.69  3.000
 3K7  H12  C11  H10  108.74  3.000
 3K7  H11  C11  H10  108.80  3.000
 3K7  H12  C11  O2   106.45  3.000
 3K7  H11  C11  O2   112.04  3.000
 3K7  H10  C11  O2   112.00  3.000
 3K7  H15  C15  H14  108.84  3.000
 3K7  H15  C15  H13  108.73  3.000
 3K7  H14  C15  H13  108.76  3.000
 3K7  H15  C15  O1   106.45  3.000
 3K7  H14  C15  O1   111.93  3.000
 3K7  H13  C15  O1   112.01  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
 3K7  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 3K7  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 3K7  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 3K7  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 3K7  CONST_07  N18  N11  C7   C2     0.00   0.0  0
 3K7  CONST_08  C10  N11  C7   C2   180.00   0.0  0
 3K7  CONST_09  N9   C8   C7   C2   180.00   0.0  0
 3K7  CONST_10  C6   C5   C4   C3     0.00   0.0  0
 3K7  CONST_11  C6   C1   C2   C3     0.00   0.0  0
 3K7  CONST_14  C7   C2   C3   C4   180.00   0.0  0
 3K7  CONST_15  C7   C2   C1   C6   180.00   0.0  0
 3K7  CONST_16  C14  N18  N11  C7   180.00   0.0  0
 3K7  CONST_17  C12  C10  N11  C7   180.00   0.0  0
 3K7  CONST_18  N9   C10  N11  C7     0.00   0.0  0
 3K7  CONST_19  C10  N9   C8   C7     0.00   0.0  0
 3K7  CONST_20  N18  N11  C7   C8   180.00   0.0  0
 3K7  CONST_21  C10  N11  C7   C8     0.00   0.0  0
 3K7  CONST_22  N11  C10  N9   C8     0.00   0.0  0
 3K7  CONST_23  C12  C10  N9   C8   180.00   0.0  0
 3K7  CONST_24  N18  N11  C10  N9   180.00   0.0  0
 3K7  CONST_25  C13  C12  C10  N9   180.00   0.0  0
 3K7  CONST_26  N11  C7   C8   N9     0.00   0.0  0
 3K7  CONST_27  C14  N18  N11  C10    0.00   0.0  0
 3K7  CONST_28  C14  C13  C12  C10    0.00   0.0  0
 3K7  CONST_29  C13  C14  N18  N11    0.00   0.0  0
 3K7  CONST_30  C13  C12  C10  N11    0.00   0.0  0
 3K7  CONST_31  N18  C14  C13  C12    0.00   0.0  0
 3K7  CONST_32  N18  N11  C10  C12    0.00   0.0  0
 3K7  CONST_33  O1   C5   C6   C1   180.00   0.0  0
 3K7  CONST_34  O2   C6   C1   C2   180.00   0.0  0
 3K7  CONST_35  C9   C8   C7   C2     0.00   0.0  0
 3K7  CONST_36  O1   C5   C4   C3   180.00   0.0  0
 3K7  CONST_37  O2   C6   C5   C4   180.00   0.0  0
 3K7  CONST_38  N12  C12  C10  N9     0.00   0.0  0
 3K7  CONST_39  C9   C8   N9   C10  180.00   0.0  0
 3K7  CONST_40  CL   C14  N18  N11  180.00   0.0  0
 3K7  CONST_41  C9   C8   C7   N11  180.00   0.0  0
 3K7  CONST_42  N12  C12  C10  N11  180.00   0.0  0
 3K7  CONST_43  CL   C14  C13  C12  180.00   0.0  0
 3K7  CONST_44  N12  C12  C13  C14  180.00   0.0  0
 3K7  CONST_45  H2   C3   C2   C1   180.00   0.0  0
 3K7  CONST_46  H3   C4   C3   C2   180.00   0.0  0
 3K7  CONST_47  H1   C1   C2   C3   180.00   0.0  0
 3K7  CONST_48  H4   C13  C12  C10  180.00   0.0  0
 3K7  CONST_49  H8   N12  C12  C10    0.00   0.0  0
 3K7  CONST_50  H9   N12  C12  C10  180.00   0.0  0
 3K7  Var_01    H5   C9   C8   C7    90.82  30.0  2
 3K7  Var_02    H13  C15  O1   C5   -61.52  30.0  3
 3K7  Var_03    H10  C11  O2   C6   -60.87  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
 3K7  plan-1  C1   0.020
 3K7  plan-1  C2   0.020
 3K7  plan-1  C3   0.020
 3K7  plan-1  C4   0.020
 3K7  plan-1  C5   0.020
 3K7  plan-1  C6   0.020
 3K7  plan-1  O1   0.020
 3K7  plan-1  O2   0.020
 3K7  plan-1  C7   0.020
 3K7  plan-1  H1   0.020
 3K7  plan-1  H2   0.020
 3K7  plan-1  H3   0.020
 3K7  plan-2  C2   0.020
 3K7  plan-2  C7   0.020
 3K7  plan-2  C8   0.020
 3K7  plan-2  N9   0.020
 3K7  plan-2  C10  0.020
 3K7  plan-2  N11  0.020
 3K7  plan-2  C12  0.020
 3K7  plan-2  C13  0.020
 3K7  plan-2  C14  0.020
 3K7  plan-2  N18  0.020
 3K7  plan-2  C9   0.020
 3K7  plan-2  CL   0.020
 3K7  plan-2  N12  0.020
 3K7  plan-2  H4   0.020
 3K7  plan-3  C12  0.020
 3K7  plan-3  N12  0.020
 3K7  plan-3  H8   0.020
 3K7  plan-3  H9   0.020

