# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:12:16 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
#
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
 5TF  5TF  N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine  ligand  43  24  .  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_5TF
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
 5TF  C1    C  CH3   0  -0.663   2.1808   3.4840   1.3895
 5TF  C2    C  CH1   0  -0.098   2.0607   2.3460   0.3881
 5TF  C3    C  CH3   0  -0.653   2.4562   2.7848  -1.0178
 5TF  N4    N  NH1   0  -0.666   2.8561   1.2205   0.8480
 5TF  C5    C  CR6   0   0.518   2.6078  -0.0579   0.5085
 5TF  C6    C  CR16  0  -0.306   3.5143  -1.0810   0.9899
 5TF  C7    C  CR16  0  -0.277   3.2668  -2.3791   0.7261
 5TF  C8    C  CR56  0   0.443   2.0991  -2.6792  -0.0231
 5TF  N9    N  N     0  -0.349   1.5565  -3.8032  -0.4357
 5TF  N10   N  N     0  -0.331   0.4404  -3.4746  -1.1138
 5TF  C11   C  CR5   0   0.461   0.3018  -2.1703  -1.1162
 5TF  C12   C  CH1   0  -0.448  -0.7887  -1.3587  -1.7304
 5TF  C13   C  CH3   0  -0.638  -1.7180  -2.2271  -2.5763
 5TF  C14   C  CR5   0   0.003  -1.5312  -0.5874  -0.6733
 5TF  C15   C  CR15  0  -0.044  -2.2273  -1.1016   0.3838
 5TF  N16   N  NR15  0  -0.670  -2.7660  -0.0911   1.1341
 5TF  C17   C  CR56  0   0.463  -2.4281   1.1035   0.5793
 5TF  N18   N  N     0  -0.428  -2.7606   2.2994   1.0396
 5TF  C19   C  CR16  0  -0.092  -2.3005   3.3207   0.3311
 5TF  C20   C  CR16  0  -0.342  -1.5180   3.1890  -0.8220
 5TF  C21   C  CR16  0  -0.228  -1.1795   1.9297  -1.2853
 5TF  C22   C  CR56  0  -0.023  -1.6475   0.8322  -0.5686
 5TF  N23   N  N     0  -0.380   1.3362  -1.6283  -0.4336
 5TF  N24   N  N     0  -0.323   1.5522  -0.3224  -0.2161
 5TF  H11C  H  HCH3  0   0.236   1.5664   4.3265   1.0725
 5TF  H12C  H  HCH3  0   0.238   1.8488   3.1769   2.3813
 5TF  H13C  H  HCH3  0   0.224   3.2111   3.8389   1.4671
 5TF  H2    H  HCH1  0   0.262   1.0224   2.0110   0.3634
 5TF  H31C  H  HCH3  0   0.226   1.8207   3.6059  -1.3529
 5TF  H32C  H  HCH3  0   0.221   3.4917   3.1304  -1.0411
 5TF  H33C  H  HCH3  0   0.235   2.3497   1.9685  -1.7318
 5TF  H4    H  HNH1  0   0.397   3.7513   1.4205   1.2644
 5TF  H6    H  HCR6  0   0.293   4.3836  -0.7834   1.5608
 5TF  H7    H  HCR6  0   0.297   3.9164  -3.1736   1.0650
 5TF  H12   H  HCH1  0   0.277  -0.3076  -0.6289  -2.3909
 5TF  H131  H  HCH3  0   0.236  -1.1707  -2.7441  -3.3641
 5TF  H132  H  HCH3  0   0.228  -2.2238  -2.9760  -1.9676
 5TF  H133  H  HCH3  0   0.239  -2.4768  -1.6009  -3.0431
 5TF  H15   H  HCR5  0   0.289  -2.3791  -2.1308   0.6700
 5TF  H16   H  HNR5  0   0.409  -3.3181  -0.2137   1.9670
 5TF  H19   H  HCR6  0   0.253  -2.5585   4.3102   0.6914
 5TF  H20   H  HCR6  0   0.259  -1.1800   4.0787  -1.3356
 5TF  H21   H  HCR6  0   0.253  -0.5610   1.8079  -2.1658

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
 5TF  C1   C2    single    1.521  0.020  1.521
 5TF  C2   C3    single    1.525  0.020  1.525
 5TF  C2   N4    single    1.453  0.020  1.453
 5TF  N4   C5    single    1.346  0.020  1.346
 5TF  C5   C6    aromatic  1.449  0.020  1.449
 5TF  C5   N24   aromatic  1.307  0.020  1.307
 5TF  C6   C7    aromatic  1.348  0.020  1.348
 5TF  C7   C8    aromatic  1.420  0.020  1.420
 5TF  C8   N9    aromatic  1.315  0.020  1.315
 5TF  C8   N23   aromatic  1.362  0.020  1.362
 5TF  N9   N10   aromatic  1.347  0.020  1.347
 5TF  N10  C11   aromatic  1.312  0.020  1.312
 5TF  C11  C12   single    1.492  0.020  1.492
 5TF  C11  N23   aromatic  1.353  0.020  1.353
 5TF  C12  C13   single    1.528  0.020  1.528
 5TF  C12  C14   single    1.505  0.020  1.505
 5TF  C14  C15   aromatic  1.366  0.020  1.366
 5TF  C14  C22   aromatic  1.428  0.020  1.428
 5TF  C15  N16   aromatic  1.369  0.020  1.369
 5TF  N16  C17   aromatic  1.360  0.020  1.360
 5TF  C17  N18   aromatic  1.324  0.020  1.324
 5TF  C17  C22   aromatic  1.414  0.020  1.414
 5TF  N18  C19   aromatic  1.325  0.020  1.325
 5TF  C19  C20   aromatic  1.400  0.020  1.400
 5TF  C20  C21   aromatic  1.384  0.020  1.384
 5TF  C21  C22   aromatic  1.392  0.020  1.392
 5TF  N23  N24   aromatic  1.341  0.020  1.341
 5TF  C1   H11C  single    0.970  0.020  1.090
 5TF  C1   H12C  single    0.970  0.020  1.090
 5TF  C1   H13C  single    0.970  0.020  1.090
 5TF  C2   H2    single    0.970  0.020  1.090
 5TF  C3   H31C  single    0.970  0.020  1.090
 5TF  C3   H32C  single    0.970  0.020  1.090
 5TF  C3   H33C  single    0.970  0.020  1.090
 5TF  N4   H4    single    0.860  0.020  1.020
 5TF  C6   H6    single    0.930  0.020  1.080
 5TF  C7   H7    single    0.930  0.020  1.080
 5TF  C12  H12   single    0.970  0.020  1.090
 5TF  C13  H131  single    0.970  0.020  1.090
 5TF  C13  H132  single    0.970  0.020  1.090
 5TF  C13  H133  single    0.970  0.020  1.090
 5TF  C15  H15   single    0.930  0.020  1.080
 5TF  N16  H16   single    0.860  0.020  1.020
 5TF  C19  H19   single    0.930  0.020  1.080
 5TF  C20  H20   single    0.930  0.020  1.080
 5TF  C21  H21   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
 5TF  H13C  C1   H12C  108.31  3.000
 5TF  H13C  C1   H11C  107.52  3.000
 5TF  H12C  C1   H11C  108.10  3.000
 5TF  H13C  C1   C2    111.37  3.000
 5TF  H12C  C1   C2    111.37  3.000
 5TF  H11C  C1   C2    110.03  3.000
 5TF  H2    C2   N4    106.87  3.000
 5TF  H2    C2   C3    108.31  3.000
 5TF  N4    C2   C3    111.89  3.000
 5TF  H2    C2   C1    108.65  3.000
 5TF  N4    C2   C1    109.15  3.000
 5TF  C3    C2   C1    111.80  3.000
 5TF  H33C  C3   H32C  108.41  3.000
 5TF  H33C  C3   H31C  107.79  3.000
 5TF  H32C  C3   H31C  107.92  3.000
 5TF  H33C  C3   C2    111.29  3.000
 5TF  H32C  C3   C2    110.90  3.000
 5TF  H31C  C3   C2    110.41  3.000
 5TF  H4    N4   C5    117.18  3.000
 5TF  H4    N4   C2    117.62  3.000
 5TF  C5    N4   C2    123.71  3.000
 5TF  N24   C5   C6    123.12  3.000
 5TF  N24   C5   N4    118.75  3.000
 5TF  C6    C5   N4    118.13  3.000
 5TF  H6    C6   C7    121.06  3.000
 5TF  H6    C6   C5    118.93  3.000
 5TF  C7    C6   C5    120.01  3.000
 5TF  H7    C7   C8    120.30  3.000
 5TF  H7    C7   C6    122.44  3.000
 5TF  C8    C7   C6    117.26  3.000
 5TF  N23   C8   N9    109.51  3.000
 5TF  N23   C8   C7    117.18  3.000
 5TF  N9    C8   C7    133.31  3.000
 5TF  N10   N9   C8    106.95  3.000
 5TF  C11   N10  N9    109.33  3.000
 5TF  N23   C11  C12   123.29  3.000
 5TF  N23   C11  N10   108.47  3.000
 5TF  C12   C11  N10   128.24  3.000
 5TF  H12   C12  C14   107.39  3.000
 5TF  H12   C12  C13   108.18  3.000
 5TF  C14   C12  C13   112.35  3.000
 5TF  H12   C12  C11   106.83  3.000
 5TF  C14   C12  C11   110.51  3.000
 5TF  C13   C12  C11   111.31  3.000
 5TF  H133  C13  H132  108.14  3.000
 5TF  H133  C13  H131  108.24  3.000
 5TF  H132  C13  H131  108.12  3.000
 5TF  H133  C13  C12   109.53  3.000
 5TF  H132  C13  C12   111.33  3.000
 5TF  H131  C13  C12   111.38  3.000
 5TF  C22   C14  C15   106.02  3.000
 5TF  C22   C14  C12   126.96  3.000
 5TF  C15   C14  C12   127.02  3.000
 5TF  H15   C15  N16   120.22  3.000
 5TF  H15   C15  C14   129.49  3.000
 5TF  N16   C15  C14   110.28  3.000
 5TF  H16   N16  C17   125.51  3.000
 5TF  H16   N16  C15   125.40  3.000
 5TF  C17   N16  C15   109.09  3.000
 5TF  C22   C17  N18   126.44  3.000
 5TF  C22   C17  N16   107.45  3.000
 5TF  N18   C17  N16   126.11  3.000
 5TF  C19   N18  C17   115.03  3.000
 5TF  H19   C19  C20   119.52  3.000
 5TF  H19   C19  N18   116.29  3.000
 5TF  C20   C19  N18   124.19  3.000
 5TF  H20   C20  C21   120.88  3.000
 5TF  H20   C20  C19   119.24  3.000
 5TF  C21   C20  C19   119.88  3.000
 5TF  H21   C21  C22   121.47  3.000
 5TF  H21   C21  C20   120.95  3.000
 5TF  C22   C21  C20   117.58  3.000
 5TF  C21   C22  C17   116.89  3.000
 5TF  C21   C22  C14   135.94  3.000
 5TF  C17   C22  C14   107.16  3.000
 5TF  N24   N23  C11   126.52  3.000
 5TF  N24   N23  C8    127.74  3.000
 5TF  C11   N23  C8    105.74  3.000
 5TF  N23   N24  C5    114.63  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
 5TF  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 5TF  CONST_02  C8    N23  N24  C5     0.00   0.0  0
 5TF  CONST_03  C11   N23  N24  C5   180.00   0.0  0
 5TF  CONST_04  N23   N24  C5   C6     0.00   0.0  0
 5TF  CONST_05  N9    C8   C7   C6   180.00   0.0  0
 5TF  CONST_06  N23   C8   C7   C6     0.00   0.0  0
 5TF  CONST_07  N24   C5   C6   C7     0.00   0.0  0
 5TF  CONST_08  N10   N9   C8   C7   180.00   0.0  0
 5TF  CONST_09  C11   N23  C8   C7   180.00   0.0  0
 5TF  CONST_10  N24   N23  C8   C7     0.00   0.0  0
 5TF  CONST_11  C11   N10  N9   C8     0.00   0.0  0
 5TF  CONST_12  N10   C11  N23  C8     0.00   0.0  0
 5TF  CONST_13  C11   N23  C8   N9     0.00   0.0  0
 5TF  CONST_14  N24   N23  C8   N9   180.00   0.0  0
 5TF  CONST_15  N23   C11  N10  N9     0.00   0.0  0
 5TF  CONST_16  N23   C8   N9   N10    0.00   0.0  0
 5TF  CONST_17  N24   N23  C11  N10  180.00   0.0  0
 5TF  CONST_18  C17   N16  C15  C14    0.00   0.0  0
 5TF  CONST_19  N16   C17  C22  C14    0.00   0.0  0
 5TF  CONST_20  N18   C17  C22  C14  180.00   0.0  0
 5TF  CONST_21  C20   C21  C22  C14  180.00   0.0  0
 5TF  CONST_22  C17   C22  C14  C15    0.00   0.0  0
 5TF  CONST_23  C21   C22  C14  C15  180.00   0.0  0
 5TF  CONST_24  N18   C17  N16  C15  180.00   0.0  0
 5TF  CONST_25  C22   C17  N16  C15    0.00   0.0  0
 5TF  CONST_26  C22   C14  C15  N16    0.00   0.0  0
 5TF  CONST_27  C19   N18  C17  N16  180.00   0.0  0
 5TF  CONST_28  C21   C22  C17  N16  180.00   0.0  0
 5TF  CONST_29  C20   C19  N18  C17    0.00   0.0  0
 5TF  CONST_30  C20   C21  C22  C17    0.00   0.0  0
 5TF  CONST_31  C21   C22  C17  N18    0.00   0.0  0
 5TF  CONST_32  C21   C20  C19  N18    0.00   0.0  0
 5TF  CONST_33  C22   C17  N18  C19    0.00   0.0  0
 5TF  CONST_34  C22   C21  C20  C19    0.00   0.0  0
 5TF  CONST_35  C7    C6   C5   N4   180.00   0.0  0
 5TF  CONST_36  N23   N24  C5   N4   180.00   0.0  0
 5TF  CONST_37  C12   C11  N23  C8   180.00   0.0  0
 5TF  CONST_38  C12   C11  N10  N9   180.00   0.0  0
 5TF  CONST_39  N24   N23  C11  C12    0.00   0.0  0
 5TF  CONST_40  N16   C15  C14  C12  180.00   0.0  0
 5TF  CONST_41  C17   C22  C14  C12  180.00   0.0  0
 5TF  CONST_42  C21   C22  C14  C12    0.00   0.0  0
 5TF  CONST_43  H7    C7   C6   C5   180.00   0.0  0
 5TF  CONST_44  H6    C6   C7   C8   180.00   0.0  0
 5TF  CONST_45  H16   N16  C15  C14  180.00   0.0  0
 5TF  CONST_46  H21   C21  C22  C14    0.00   0.0  0
 5TF  CONST_47  H15   C15  N16  C17  180.00   0.0  0
 5TF  CONST_48  H19   C19  N18  C17  180.00   0.0  0
 5TF  CONST_49  H20   C20  C19  N18  180.00   0.0  0
 5TF  CONST_50  C6    C5   N4   C2   180.00   0.0  0
 5TF  CONST_51  N24   C5   N4   C2     0.00   0.0  0
 5TF  CONST_52  H4    N4   C5   C6     0.00   0.0  0
 5TF  Var_01    C5    N4   C2   C1   154.54  30.0  3
 5TF  Var_02    H31C  C3   C2   C1   -59.29  30.0  3
 5TF  Var_03    H11C  C1   C2   C3    57.28  30.0  3

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
 5TF  chir_01  C12  C11  C13  C14  negativ

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
 5TF  plan-1  N4   0.020
 5TF  plan-1  C5   0.020
 5TF  plan-1  C6   0.020
 5TF  plan-1  C7   0.020
 5TF  plan-1  C8   0.020
 5TF  plan-1  N9   0.020
 5TF  plan-1  N10  0.020
 5TF  plan-1  C11  0.020
 5TF  plan-1  C12  0.020
 5TF  plan-1  N23  0.020
 5TF  plan-1  N24  0.020
 5TF  plan-1  H6   0.020
 5TF  plan-1  H7   0.020
 5TF  plan-2  C12  0.020
 5TF  plan-2  C14  0.020
 5TF  plan-2  C15  0.020
 5TF  plan-2  N16  0.020
 5TF  plan-2  C17  0.020
 5TF  plan-2  N18  0.020
 5TF  plan-2  C19  0.020
 5TF  plan-2  C20  0.020
 5TF  plan-2  C21  0.020
 5TF  plan-2  C22  0.020
 5TF  plan-2  H15  0.020
 5TF  plan-2  H16  0.020
 5TF  plan-2  H19  0.020
 5TF  plan-2  H20  0.020
 5TF  plan-2  H21  0.020
 5TF  plan-3  C2   0.020
 5TF  plan-3  N4   0.020
 5TF  plan-3  C5   0.020
 5TF  plan-3  H4   0.020

