# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 11:57:42 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
#
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
 C2V  C2V  N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide  ligand  49  28  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C2V
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
 C2V  C10  C  CR16  0  -0.283  -5.0420   1.4282   0.1295
 C2V  C15  C  CR6   0  -0.014   2.3112   0.0287  -0.0719
 C2V  C17  C  CR15  0  -0.457  -6.4365  -2.9655   0.6717
 C2V  C22  C  CH2   0  -0.266   6.0762   0.1206   0.3013
 C2V  C24  C  CR16  0  -0.299   2.0809  -1.2300  -0.6227
 C2V  C26  C  CH2   0  -0.297   6.9321  -1.1134   0.0395
 C2V  C28  C  CH3   0  -0.519   9.0195  -2.1378   0.6099
 C2V  C03  C  CR5   0   0.305  -1.0521   1.6341  -0.3754
 C2V  C04  C  CR56  0   0.510  -3.0277   2.6319  -0.2026
 C2V  C05  C  CR6   0   0.264  -4.2666   0.2306   0.1263
 C2V  C07  C  CR15  0  -0.240  -0.9601   3.0103  -0.4687
 C2V  C08  C  CR6   0   0.088  -0.0125   0.6158  -0.4444
 C2V  C09  C  CR5   0  -0.240  -4.8796  -1.0813   0.3119
 C2V  C11  C  CR16  0  -0.290  -4.4217   2.6264  -0.0305
 C2V  C14  C  CR16  0  -0.346   1.2602   0.9316   0.0307
 C2V  C16  C  CR15  0  -0.201  -4.2502  -2.2975   0.3336
 C2V  C19  C  CR15  0  -0.167  -5.1430  -3.3756   0.5391
 C2V  C23  C  CR16  0  -0.290  -0.2264  -0.6483  -1.0017
 C2V  C25  C  CR16  0  -0.228   0.8139  -1.5601  -1.0797
 C2V  C27  C  CH3   0  -0.527   9.0153  -0.1089  -0.6322
 C2V  N01  N  N     0  -0.405  -2.3910   1.4056  -0.2062
 C2V  N02  N  N     0  -0.277  -2.9715   0.2277  -0.0360
 C2V  N06  N  N     0  -0.449  -2.1614   3.6126  -0.3654
 C2V  N20  N  NH1   0  -0.652   4.7105  -0.1431  -0.0972
 C2V  N21  N  NT    0  -0.410   8.3241  -0.8900   0.3726
 C2V  O18  O  O     0  -0.489   3.7306   1.2558   1.3803
 C2V  S13  S  S2    0   0.234  -6.5783  -1.2685   0.5476
 C2V  H1   H  HCR6  0   0.284  -6.1144   1.3882   0.2606
 C2V  H2   H  HCR5  0   0.306  -7.3145  -3.5706   0.8371
 C2V  H3   H  HCH2  0   0.248   6.0985   0.3570   1.3639
 C2V  H4   H  HCH2  0   0.237   6.4628   0.9942  -0.2324
 C2V  H5   H  HCR6  0   0.263   2.8690  -1.9701  -0.6752
 C2V  H6   H  HCH2  0   0.244   6.5500  -1.9242   0.6638
 C2V  H7   H  HCH2  0   0.200   6.8065  -1.4413  -1.0078
 C2V  H8   H  HCH3  0   0.193   9.0443  -2.7958  -0.2725
 C2V  H9   H  HCH3  0   0.233  10.0517  -1.9377   0.9010
 C2V  H10  H  HCH3  0   0.234   8.5451  -2.6875   1.4241
 C2V  H11  H  HCR5  0   0.273  -0.0560   3.5790  -0.6293
 C2V  H12  H  HCR6  0   0.300  -4.9662   3.5600  -0.0264
 C2V  H13  H  HCR6  0   0.258   1.4349   1.8960   0.4904
 C2V  H14  H  HCR5  0   0.269  -3.1832  -2.4113   0.2088
 C2V  H15  H  HCR5  0   0.275  -4.8394  -4.4111   0.5867
 C2V  H16  H  HCR6  0   0.264  -1.1996  -0.9241  -1.3803
 C2V  H17  H  HCR6  0   0.267   0.6333  -2.5396  -1.5021
 C2V  H18  H  HCH3  0   0.234   8.5126   0.8416  -0.8063
 C2V  H19  H  HCH3  0   0.236  10.0277   0.1167  -0.2946
 C2V  H20  H  HCH3  0   0.195   9.0914  -0.6276  -1.6007
 C2V  H21  H  HNH1  0   0.405   4.5785  -0.6671  -0.9476
 C2V  C12  C  C     0   0.530   3.6445   0.4396   0.4724

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
 C2V  C19  C17  aromatic  1.363  0.020  1.363
 C2V  C19  C16  aromatic  1.415  0.020  1.415
 C2V  C17  S13  aromatic  1.707  0.020  1.707
 C2V  C16  C09  aromatic  1.370  0.020  1.370
 C2V  C09  S13  aromatic  1.725  0.020  1.725
 C2V  C09  C05  single    1.460  0.020  1.460
 C2V  C26  N21  single    1.449  0.020  1.449
 C2V  C26  C22  single    1.524  0.020  1.524
 C2V  C10  C05  aromatic  1.427  0.020  1.427
 C2V  C10  C11  aromatic  1.359  0.020  1.359
 C2V  C05  N02  aromatic  1.305  0.020  1.305
 C2V  N21  C28  single    1.448  0.020  1.448
 C2V  N21  C27  single    1.448  0.020  1.448
 C2V  C22  N20  single    1.447  0.020  1.447
 C2V  C11  C04  aromatic  1.405  0.020  1.405
 C2V  N02  N01  aromatic  1.324  0.020  1.324
 C2V  N20  C12  single    1.342  0.020  1.342
 C2V  N01  C04  aromatic  1.382  0.020  1.382
 C2V  N01  C03  aromatic  1.369  0.020  1.369
 C2V  C04  N06  aromatic  1.319  0.020  1.319
 C2V  C12  O18  double    1.224  0.020  1.224
 C2V  C12  C15  single    1.498  0.020  1.498
 C2V  C14  C15  aromatic  1.389  0.020  1.389
 C2V  C14  C08  aromatic  1.395  0.020  1.395
 C2V  N06  C07  aromatic  1.348  0.020  1.348
 C2V  C03  C08  single    1.457  0.020  1.457
 C2V  C03  C07  aromatic  1.382  0.020  1.382
 C2V  C15  C24  aromatic  1.393  0.020  1.393
 C2V  C08  C23  aromatic  1.398  0.020  1.398
 C2V  C24  C25  aromatic  1.387  0.020  1.387
 C2V  C23  C25  aromatic  1.386  0.020  1.386
 C2V  C10  H1   single    0.930  0.020  1.080
 C2V  C17  H2   single    0.930  0.020  1.080
 C2V  C22  H3   single    0.970  0.020  1.090
 C2V  C22  H4   single    0.970  0.020  1.090
 C2V  C24  H5   single    0.930  0.020  1.080
 C2V  C26  H6   single    0.970  0.020  1.090
 C2V  C26  H7   single    0.970  0.020  1.090
 C2V  C28  H8   single    0.970  0.020  1.090
 C2V  C28  H9   single    0.970  0.020  1.090
 C2V  C28  H10  single    0.970  0.020  1.090
 C2V  C07  H11  single    0.930  0.020  1.080
 C2V  C11  H12  single    0.930  0.020  1.080
 C2V  C14  H13  single    0.930  0.020  1.080
 C2V  C16  H14  single    0.930  0.020  1.080
 C2V  C19  H15  single    0.930  0.020  1.080
 C2V  C23  H16  single    0.930  0.020  1.080
 C2V  C25  H17  single    0.930  0.020  1.080
 C2V  C27  H18  single    0.970  0.020  1.090
 C2V  C27  H19  single    0.970  0.020  1.090
 C2V  C27  H20  single    0.970  0.020  1.090
 C2V  N20  H21  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
 C2V  H1   C10  C11  119.98  3.000
 C2V  H1   C10  C05  120.55  3.000
 C2V  C11  C10  C05  119.47  3.000
 C2V  C14  C15  C12  117.92  3.000
 C2V  C14  C15  C24  119.42  3.000
 C2V  C12  C15  C24  122.60  3.000
 C2V  H2   C17  S13  120.06  3.000
 C2V  H2   C17  C19  128.19  3.000
 C2V  S13  C17  C19  111.75  3.000
 C2V  H4   C22  H3   107.18  3.000
 C2V  H4   C22  N20  110.16  3.000
 C2V  H3   C22  N20  109.13  3.000
 C2V  H4   C22  C26  111.35  3.000
 C2V  H3   C22  C26  109.37  3.000
 C2V  N20  C22  C26  109.58  3.000
 C2V  H5   C24  C25  119.11  3.000
 C2V  H5   C24  C15  121.10  3.000
 C2V  C25  C24  C15  119.76  3.000
 C2V  H7   C26  H6   106.37  3.000
 C2V  H7   C26  N21  111.90  3.000
 C2V  H6   C26  N21  108.61  3.000
 C2V  H7   C26  C22  109.83  3.000
 C2V  H6   C26  C22  107.84  3.000
 C2V  N21  C26  C22  112.04  3.000
 C2V  H10  C28  H9   107.74  3.000
 C2V  H10  C28  H8   107.87  3.000
 C2V  H9   C28  H8   107.59  3.000
 C2V  H10  C28  N21  110.34  3.000
 C2V  H9   C28  N21  109.88  3.000
 C2V  H8   C28  N21  113.23  3.000
 C2V  N01  C03  C08  125.96  3.000
 C2V  C08  C03  C07  130.18  3.000
 C2V  N01  C03  C07  103.86  3.000
 C2V  N06  C04  N01  110.91  3.000
 C2V  N06  C04  C11  132.07  3.000
 C2V  N01  C04  C11  117.02  3.000
 C2V  N02  C05  C09  115.49  3.000
 C2V  N02  C05  C10  122.78  3.000
 C2V  C09  C05  C10  121.73  3.000
 C2V  H11  C07  N06  121.48  3.000
 C2V  H11  C07  C03  126.15  3.000
 C2V  N06  C07  C03  112.36  3.000
 C2V  C23  C08  C14  118.70  3.000
 C2V  C23  C08  C03  122.80  3.000
 C2V  C14  C08  C03  118.48  3.000
 C2V  S13  C09  C16  110.73  3.000
 C2V  S13  C09  C05  121.89  3.000
 C2V  C16  C09  C05  127.38  3.000
 C2V  H12  C11  C04  119.80  3.000
 C2V  H12  C11  C10  122.10  3.000
 C2V  C04  C11  C10  118.09  3.000
 C2V  H13  C14  C08  119.58  3.000
 C2V  H13  C14  C15  119.22  3.000
 C2V  C08  C14  C15  121.20  3.000
 C2V  H14  C16  C19  124.04  3.000
 C2V  H14  C16  C09  123.07  3.000
 C2V  C19  C16  C09  112.89  3.000
 C2V  H15  C19  C16  124.02  3.000
 C2V  H15  C19  C17  123.42  3.000
 C2V  C16  C19  C17  112.56  3.000
 C2V  H16  C23  C25  119.26  3.000
 C2V  H16  C23  C08  120.57  3.000
 C2V  C25  C23  C08  120.18  3.000
 C2V  H17  C25  C23  119.50  3.000
 C2V  H17  C25  C24  119.78  3.000
 C2V  C23  C25  C24  120.71  3.000
 C2V  H20  C27  H19  107.79  3.000
 C2V  H20  C27  H18  107.60  3.000
 C2V  H19  C27  H18  107.29  3.000
 C2V  H20  C27  N21  112.90  3.000
 C2V  H19  C27  N21  109.86  3.000
 C2V  H18  C27  N21  111.18  3.000
 C2V  N02  N01  C04  125.95  3.000
 C2V  C04  N01  C03  107.64  3.000
 C2V  N02  N01  C03  126.39  3.000
 C2V  N01  N02  C05  116.68  3.000
 C2V  C07  N06  C04  105.23  3.000
 C2V  H21  N20  C12  118.69  3.000
 C2V  H21  N20  C22  116.80  3.000
 C2V  C12  N20  C22  123.63  3.000
 C2V  C27  N21  C28  110.44  3.000
 C2V  C27  N21  C26  112.47  3.000
 C2V  C28  N21  C26  111.49  3.000
 C2V  C09  S13  C17   92.06  3.000
 C2V  O18  C12  N20  123.27  3.000
 C2V  O18  C12  C15  121.02  3.000
 C2V  N20  C12  C15  115.71  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
 C2V  CONST_01  C16  C09  C05  C10  180.00   0.0  0
 C2V  CONST_02  S13  C09  C05  C10    0.00   0.0  0
 C2V  CONST_03  N01  N02  C05  C10    0.00   0.0  0
 C2V  CONST_04  N01  C04  C11  C10    0.00   0.0  0
 C2V  CONST_05  N06  C04  C11  C10  180.00   0.0  0
 C2V  CONST_06  C03  C08  C14  C15  180.00   0.0  0
 C2V  CONST_07  C23  C08  C14  C15    0.00   0.0  0
 C2V  CONST_08  C23  C25  C24  C15    0.00   0.0  0
 C2V  CONST_09  C09  C16  C19  C17    0.00   0.0  0
 C2V  CONST_10  C16  C09  S13  C17    0.00   0.0  0
 C2V  CONST_11  C05  C09  S13  C17  180.00   0.0  0
 C2V  CONST_12  C08  C14  C15  C24    0.00   0.0  0
 C2V  CONST_13  C08  C23  C25  C24    0.00   0.0  0
 C2V  CONST_14  C05  N02  N01  C03  180.00   0.0  0
 C2V  CONST_15  C11  C04  N01  C03  180.00   0.0  0
 C2V  CONST_16  N06  C04  N01  C03    0.00   0.0  0
 C2V  CONST_17  C25  C23  C08  C03  180.00   0.0  0
 C2V  CONST_18  C04  N06  C07  C03    0.00   0.0  0
 C2V  CONST_19  C05  C10  C11  C04    0.00   0.0  0
 C2V  CONST_20  C05  N02  N01  C04    0.00   0.0  0
 C2V  CONST_21  C08  C03  N01  C04  180.00   0.0  0
 C2V  CONST_22  C07  C03  N01  C04    0.00   0.0  0
 C2V  CONST_23  C19  C16  C09  C05  180.00   0.0  0
 C2V  CONST_24  C11  C04  N06  C07  180.00   0.0  0
 C2V  CONST_25  N01  C04  N06  C07    0.00   0.0  0
 C2V  CONST_26  N02  N01  C03  C07  180.00   0.0  0
 C2V  CONST_29  N02  N01  C03  C08    0.00   0.0  0
 C2V  CONST_30  N06  C07  C03  C08  180.00   0.0  0
 C2V  CONST_31  C19  C17  S13  C09    0.00   0.0  0
 C2V  CONST_32  C11  C10  C05  C09  180.00   0.0  0
 C2V  CONST_33  N01  N02  C05  C09  180.00   0.0  0
 C2V  CONST_34  N02  C05  C10  C11    0.00   0.0  0
 C2V  CONST_35  N02  N01  C04  C11    0.00   0.0  0
 C2V  CONST_36  C25  C24  C15  C14    0.00   0.0  0
 C2V  CONST_38  C25  C23  C08  C14    0.00   0.0  0
 C2V  CONST_39  S13  C17  C19  C16    0.00   0.0  0
 C2V  CONST_40  N02  C05  C09  C16    0.00   0.0  0
 C2V  CONST_41  S13  C09  C16  C19    0.00   0.0  0
 C2V  CONST_43  N06  C07  C03  N01    0.00   0.0  0
 C2V  CONST_44  S13  C09  C05  N02  180.00   0.0  0
 C2V  CONST_45  N06  C04  N01  N02  180.00   0.0  0
 C2V  CONST_46  C12  C15  C14  C08  180.00   0.0  0
 C2V  CONST_47  C25  C24  C15  C12  180.00   0.0  0
 C2V  CONST_48  H17  C25  C24  C15  180.00   0.0  0
 C2V  CONST_49  H14  C16  C19  C17  180.00   0.0  0
 C2V  CONST_50  H13  C14  C15  C24  180.00   0.0  0
 C2V  CONST_51  H16  C23  C25  C24  180.00   0.0  0
 C2V  CONST_52  H1   C10  C11  C04  180.00   0.0  0
 C2V  CONST_53  H11  C07  N06  C04  180.00   0.0  0
 C2V  CONST_54  H12  C11  C10  C05  180.00   0.0  0
 C2V  CONST_55  H15  C19  C16  C09  180.00   0.0  0
 C2V  CONST_56  H2   C17  S13  C09  180.00   0.0  0
 C2V  CONST_57  H5   C24  C15  C14  180.00   0.0  0
 C2V  CONST_58  C22  N20  C12  C15  180.00   0.0  0
 C2V  CONST_59  H21  N20  C12  C15    0.00   0.0  0
 C2V  CONST_60  O18  C12  N20  C22    0.00   0.0  0
 C2V  Var_01    N20  C12  C15  C24   29.19  30.0  2
 C2V  Var_02    C28  N21  C26  C22  158.34  30.0  3
 C2V  Var_03    C12  N20  C22  C26  150.81  30.0  3
 C2V  Var_04    N21  C26  C22  N20  177.79  30.0  1
 C2V  Var_05    H8   C28  N21  C26   62.16  30.0  3
 C2V  Var_06    H18  C27  N21  C26   55.85  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
 C2V  plan-1  C17  0.020
 C2V  plan-1  C05  0.020
 C2V  plan-1  C09  0.020
 C2V  plan-1  C16  0.020
 C2V  plan-1  C19  0.020
 C2V  plan-1  S13  0.020
 C2V  plan-1  H2   0.020
 C2V  plan-1  H14  0.020
 C2V  plan-1  H15  0.020
 C2V  plan-2  C15  0.020
 C2V  plan-2  C24  0.020
 C2V  plan-2  C03  0.020
 C2V  plan-2  C08  0.020
 C2V  plan-2  C14  0.020
 C2V  plan-2  C23  0.020
 C2V  plan-2  C25  0.020
 C2V  plan-2  H5   0.020
 C2V  plan-2  H13  0.020
 C2V  plan-2  H16  0.020
 C2V  plan-2  H17  0.020
 C2V  plan-2  C12  0.020
 C2V  plan-3  C10  0.020
 C2V  plan-3  C03  0.020
 C2V  plan-3  C04  0.020
 C2V  plan-3  C05  0.020
 C2V  plan-3  C07  0.020
 C2V  plan-3  C08  0.020
 C2V  plan-3  C09  0.020
 C2V  plan-3  C11  0.020
 C2V  plan-3  N01  0.020
 C2V  plan-3  N02  0.020
 C2V  plan-3  N06  0.020
 C2V  plan-3  H1   0.020
 C2V  plan-3  H11  0.020
 C2V  plan-3  H12  0.020
 C2V  plan-4  C15  0.020
 C2V  plan-4  C22  0.020
 C2V  plan-4  N20  0.020
 C2V  plan-4  O18  0.020
 C2V  plan-4  H21  0.020
 C2V  plan-4  C12  0.020

