# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 16:52:50 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3
#
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
 B6T  B6T  8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile  ligand  35  21  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B6T
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
 B6T  N    N  N     0  -0.459   3.3793  -1.2086  -0.0614
 B6T  C    C  CH3   0  -0.659  -2.6407  -1.9166   0.9589
 B6T  O    O  OH1   0  -0.586   1.2016  -3.1474  -0.1089
 B6T  C1   C  CH1   0  -0.320  -1.4636  -2.2891   0.0564
 B6T  C10  C  CR6   0   0.025  -1.6978   0.8179   0.1079
 B6T  C11  C  CR16  0  -0.252  -2.1293   1.4113   1.2895
 B6T  C12  C  CR16  0  -0.244  -3.3350   2.0961   1.3253
 B6T  C13  C  CR16  0  -0.256  -4.1083   2.2052   0.1767
 B6T  C14  C  CR16  0  -0.243  -3.6657   1.6384  -1.0110
 B6T  C15  C  CR16  0  -0.269  -2.4618   0.9483  -1.0465
 B6T  C2   C  CH3   0  -0.644  -1.9358  -2.6197  -1.3618
 B6T  C3   C  CR6   0  -0.014  -0.2966  -1.3198   0.0351
 B6T  C4   C  CR6   0   0.352   0.9787  -1.8429  -0.0370
 B6T  C5   C  CR56  0   0.437   2.0767  -0.9581  -0.0221
 B6T  C6   C  CR15  0  -0.154   3.9698  -0.0082  -0.0056
 B6T  C7   C  CR5   0   0.254   3.0300   1.0065   0.0685
 B6T  C8   C  CSP   0   0.011   3.1562   2.4013   0.1375
 B6T  C9   C  CR6   0   0.138  -0.3952   0.1043   0.0767
 B6T  N1   N  NS    0  -0.239   3.2744   3.5474   0.1939
 B6T  N2   N  N     0  -0.390   1.8148   0.3679   0.0569
 B6T  N3   N  N     0  -0.246   0.6204   0.9315   0.0979
 B6T  H1   H  HCH3  0   0.235  -2.3108  -1.5601   1.9350
 B6T  H2   H  HCH3  0   0.234  -3.2914  -1.1614   0.5234
 B6T  H3   H  HCH3  0   0.241  -3.2436  -2.8114   1.1212
 B6T  H4   H  HOH1  0   0.493   2.1514  -3.3334  -0.1203
 B6T  H5   H  HCH1  0   0.259  -1.0644  -3.2158   0.4744
 B6T  H6   H  HCR6  0   0.258  -1.5291   1.3231   2.1863
 B6T  H7   H  HCR6  0   0.261  -3.6697   2.5465   2.2505
 B6T  H8   H  HCR6  0   0.261  -5.0493   2.7392   0.2045
 B6T  H9   H  HCR6  0   0.262  -4.2539   1.7374  -1.9138
 B6T  H10  H  HCR6  0   0.260  -2.1146   0.5218  -1.9790
 B6T  H11  H  HCH3  0   0.226  -2.3735  -1.7500  -1.8504
 B6T  H12  H  HCH3  0   0.236  -1.1168  -2.9782  -1.9857
 B6T  H13  H  HCH3  0   0.237  -2.6977  -3.3998  -1.3294
 B6T  H14  H  HCR5  0   0.296   5.0420   0.1126  -0.0192

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
 B6T  C14  C15  aromatic  1.388  0.020  1.388
 B6T  C14  C13  aromatic  1.388  0.020  1.388
 B6T  C15  C10  aromatic  1.390  0.020  1.390
 B6T  C13  C12  aromatic  1.389  0.020  1.389
 B6T  N1   C8   triple    1.154  0.020  1.154
 B6T  C10  C9   single    1.486  0.020  1.486
 B6T  C10  C11  aromatic  1.391  0.020  1.391
 B6T  C12  C11  aromatic  1.387  0.020  1.387
 B6T  C    C1   single    1.529  0.020  1.529
 B6T  C8   C7   single    1.402  0.020  1.402
 B6T  N3   C9   aromatic  1.310  0.020  1.310
 B6T  N3   N2   aromatic  1.321  0.020  1.321
 B6T  C9   C3   aromatic  1.428  0.020  1.428
 B6T  C1   C3   single    1.517  0.020  1.517
 B6T  C1   C2   single    1.531  0.020  1.531
 B6T  N2   C7   aromatic  1.373  0.020  1.373
 B6T  N2   C5   aromatic  1.354  0.020  1.354
 B6T  C3   C4   aromatic  1.380  0.020  1.380
 B6T  C7   C6   aromatic  1.385  0.020  1.385
 B6T  C4   C5   aromatic  1.410  0.020  1.410
 B6T  C4   O    single    1.325  0.020  1.325
 B6T  C5   N    aromatic  1.327  0.020  1.327
 B6T  C6   N    aromatic  1.339  0.020  1.339
 B6T  C    H1   single    0.970  0.020  1.090
 B6T  C    H2   single    0.970  0.020  1.090
 B6T  C    H3   single    0.970  0.020  1.090
 B6T  O    H4   single    0.850  0.020  0.980
 B6T  C1   H5   single    0.970  0.020  1.090
 B6T  C11  H6   single    0.930  0.020  1.080
 B6T  C12  H7   single    0.930  0.020  1.080
 B6T  C13  H8   single    0.930  0.020  1.080
 B6T  C14  H9   single    0.930  0.020  1.080
 B6T  C15  H10  single    0.930  0.020  1.080
 B6T  C2   H11  single    0.970  0.020  1.090
 B6T  C2   H12  single    0.970  0.020  1.090
 B6T  C2   H13  single    0.970  0.020  1.090
 B6T  C6   H14  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
 B6T  C6   N    C5   105.22  3.000
 B6T  H3   C    H2   107.36  3.000
 B6T  H3   C    H1   107.59  3.000
 B6T  H2   C    H1   108.20  3.000
 B6T  H3   C    C1   108.26  3.000
 B6T  H2   C    C1   113.16  3.000
 B6T  H1   C    C1   112.03  3.000
 B6T  H4   O    C4   110.79  3.000
 B6T  H5   C1   C3   105.44  3.000
 B6T  H5   C1   C2   106.50  3.000
 B6T  C3   C1   C2   111.23  3.000
 B6T  H5   C1   C    105.20  3.000
 B6T  C2   C1   C    111.22  3.000
 B6T  C3   C1   C    116.40  3.000
 B6T  C9   C10  C15  120.62  3.000
 B6T  C9   C10  C11  119.66  3.000
 B6T  C15  C10  C11  119.66  3.000
 B6T  H6   C11  C12  120.05  3.000
 B6T  H6   C11  C10  119.80  3.000
 B6T  C12  C11  C10  120.15  3.000
 B6T  H7   C12  C13  120.14  3.000
 B6T  H7   C12  C11  119.77  3.000
 B6T  C13  C12  C11  120.09  3.000
 B6T  H8   C13  C14  120.04  3.000
 B6T  H8   C13  C12  120.10  3.000
 B6T  C14  C13  C12  119.85  3.000
 B6T  H9   C14  C15  119.71  3.000
 B6T  H9   C14  C13  120.20  3.000
 B6T  C15  C14  C13  120.09  3.000
 B6T  H10  C15  C14  119.73  3.000
 B6T  H10  C15  C10  120.13  3.000
 B6T  C14  C15  C10  120.13  3.000
 B6T  H13  C2   H12  107.84  3.000
 B6T  H13  C2   H11  107.67  3.000
 B6T  H12  C2   H11  107.92  3.000
 B6T  H13  C2   C1   110.02  3.000
 B6T  H12  C2   C1   111.69  3.000
 B6T  H11  C2   C1   111.54  3.000
 B6T  C9   C3   C4   116.31  3.000
 B6T  C4   C3   C1   117.98  3.000
 B6T  C9   C3   C1   125.70  3.000
 B6T  C5   C4   C3   118.75  3.000
 B6T  C5   C4   O    119.16  3.000
 B6T  C3   C4   O    122.09  3.000
 B6T  N2   C5   C4   117.68  3.000
 B6T  C4   C5   N    130.20  3.000
 B6T  N2   C5   N    112.11  3.000
 B6T  H14  C6   C7   126.36  3.000
 B6T  H14  C6   N    122.56  3.000
 B6T  C7   C6   N    111.09  3.000
 B6T  N2   C7   C8   122.87  3.000
 B6T  N2   C7   C6   105.03  3.000
 B6T  C8   C7   C6   132.09  3.000
 B6T  N1   C8   C7   180.00  3.000
 B6T  N3   C9   C3   125.21  3.000
 B6T  C3   C9   C10  122.70  3.000
 B6T  N3   C9   C10  112.09  3.000
 B6T  N3   N2   C7   126.98  3.000
 B6T  C7   N2   C5   106.55  3.000
 B6T  N3   N2   C5   126.47  3.000
 B6T  N2   N3   C9   115.53  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
 B6T  CONST_01  N3   N2   C5   N    180.00   0.0  0
 B6T  CONST_02  C7   N2   C5   N      0.00   0.0  0
 B6T  CONST_03  C3   C4   C5   N    180.00   0.0  0
 B6T  CONST_04  N2   C7   C6   N      0.00   0.0  0
 B6T  CONST_05  C13  C14  C15  C10    0.00   0.0  0
 B6T  CONST_06  N2   N3   C9   C10  180.00   0.0  0
 B6T  CONST_07  C4   C3   C9   C10  180.00   0.0  0
 B6T  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 B6T  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 B6T  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 B6T  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 B6T  CONST_14  C15  C10  C11  C12    0.00   0.0  0
 B6T  CONST_15  C9   C10  C11  C12  180.00   0.0  0
 B6T  CONST_16  C9   C10  C15  C14  180.00   0.0  0
 B6T  CONST_19  N2   N3   C9   C3     0.00   0.0  0
 B6T  CONST_20  N2   C5   C4   C3     0.00   0.0  0
 B6T  CONST_21  N3   C9   C3   C4     0.00   0.0  0
 B6T  CONST_22  N3   N2   C5   C4     0.00   0.0  0
 B6T  CONST_23  C7   N2   C5   C4   180.00   0.0  0
 B6T  CONST_24  C6   N    C5   C4   180.00   0.0  0
 B6T  CONST_25  C9   N3   N2   C5     0.00   0.0  0
 B6T  CONST_26  C6   C7   N2   C5     0.00   0.0  0
 B6T  CONST_27  C9   C3   C4   C5     0.00   0.0  0
 B6T  CONST_28  C7   C6   N    C5     0.00   0.0  0
 B6T  CONST_29  N3   N2   C7   C6   180.00   0.0  0
 B6T  CONST_30  N2   C5   N    C6     0.00   0.0  0
 B6T  CONST_31  C9   N3   N2   C7   180.00   0.0  0
 B6T  CONST_32  O    C4   C5   N      0.00   0.0  0
 B6T  CONST_33  C8   C7   C6   N    180.00   0.0  0
 B6T  CONST_34  C9   C3   C4   O    180.00   0.0  0
 B6T  CONST_35  N2   C5   C4   O    180.00   0.0  0
 B6T  CONST_36  C10  C9   C3   C1     0.00   0.0  0
 B6T  CONST_37  N3   C9   C3   C1   180.00   0.0  0
 B6T  CONST_38  C5   C4   C3   C1   180.00   0.0  0
 B6T  CONST_39  C8   C7   N2   C5   180.00   0.0  0
 B6T  CONST_40  N3   N2   C7   C8     0.00   0.0  0
 B6T  CONST_41  H9   C14  C15  C10  180.00   0.0  0
 B6T  CONST_42  H7   C12  C11  C10  180.00   0.0  0
 B6T  CONST_43  H10  C15  C10  C11  180.00   0.0  0
 B6T  CONST_44  H8   C13  C12  C11  180.00   0.0  0
 B6T  CONST_45  H6   C11  C12  C13  180.00   0.0  0
 B6T  CONST_46  H14  C6   N    C5   180.00   0.0  0
 B6T  Var_01    C9   C3   C1   C    -38.05  30.0  2
 B6T  Var_02    H1   C    C1   C3   -44.14  30.0  3
 B6T  Var_03    H11  C2   C1   C3   -66.90  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
 B6T  plan-1  C10  0.020
 B6T  plan-1  C11  0.020
 B6T  plan-1  C12  0.020
 B6T  plan-1  C13  0.020
 B6T  plan-1  C14  0.020
 B6T  plan-1  C15  0.020
 B6T  plan-1  C9   0.020
 B6T  plan-1  H6   0.020
 B6T  plan-1  H7   0.020
 B6T  plan-1  H8   0.020
 B6T  plan-1  H9   0.020
 B6T  plan-1  H10  0.020
 B6T  plan-2  N    0.020
 B6T  plan-2  O    0.020
 B6T  plan-2  C1   0.020
 B6T  plan-2  C10  0.020
 B6T  plan-2  C3   0.020
 B6T  plan-2  C4   0.020
 B6T  plan-2  C5   0.020
 B6T  plan-2  C6   0.020
 B6T  plan-2  C7   0.020
 B6T  plan-2  C8   0.020
 B6T  plan-2  C9   0.020
 B6T  plan-2  N1   0.020
 B6T  plan-2  N2   0.020
 B6T  plan-2  N3   0.020
 B6T  plan-2  H14  0.020

