# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:37:17 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
#
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
 S1Z  S1Z  (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol  ligand  42  24  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S1Z
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
 S1Z  N1   N  N     0  -0.452  76.6764  67.8822  31.1695
 S1Z  C7   C  CR56  0   0.481  77.4551  67.0358  31.8231
 S1Z  C8   C  CR15  0  -0.265  77.4781  68.4649  30.2627
 S1Z  N2   N  NR15  0  -0.401  84.0171  68.6622  27.6581
 S1Z  C9   C  CR5   0   0.322  78.7838  67.9917  30.3296
 S1Z  C1   C  CH2   0  -0.441  82.0200  64.0684  31.4432
 S1Z  C5   C  CR16  0  -0.326  78.1870  65.3789  33.3559
 S1Z  C6   C  CR16  0  -0.293  77.1780  66.1416  32.8777
 S1Z  N3   N  N     0  -0.312  83.1220  69.4896  27.1384
 S1Z  C4   C  CR6   0   0.537  79.4959  65.5111  32.7761
 S1Z  C3   C  CH2   0  -0.163  82.7860  64.2322  33.8383
 S1Z  C2   C  CH1   0  -0.089  81.8630  64.8067  32.7775
 S1Z  N4   N  N     0  -0.412  78.7391  67.0740  31.3452
 S1Z  C    C  CH3   0  -0.681  83.3550  64.3260  30.7562
 S1Z  N    N  NH1   0  -0.678  80.4987  64.7540  33.2612
 S1Z  N5   N  N     0  -0.353  79.7640  66.3373  31.7946
 S1Z  C10  C  CR6   0   0.032  79.9434  68.3541  29.5237
 S1Z  C15  C  CR16  0  -0.406  81.1879  67.7760  29.6498
 S1Z  C14  C  CR56  0  -0.057  82.2257  68.2152  28.8011
 S1Z  C16  C  CR15  0  -0.028  83.5678  67.8792  28.6416
 S1Z  C13  C  CR56  0   0.231  82.0111  69.2295  27.8297
 S1Z  C12  C  CR16  0  -0.273  80.7307  69.8177  27.7073
 S1Z  C11  C  CR16  0  -0.337  79.7440  69.3807  28.5365
 S1Z  H1   H  HCR5  0   0.264  77.0936  69.2097  29.5827
 S1Z  H2   H  HNR5  0   0.431  84.9587  68.6684  27.2951
 S1Z  H3   H  HCH2  0   0.243  81.2158  64.3919  30.7802
 S1Z  H4   H  HCH2  0   0.226  81.8740  62.9965  31.6059
 S1Z  H5   H  HCR6  0   0.287  78.0313  64.6767  34.1635
 S1Z  H6   H  HCR6  0   0.290  76.1748  66.0834  33.2762
 S1Z  H7   H  HCH2  0   0.200  82.5279  63.1754  34.0004
 S1Z  H8   H  HCH2  0   0.220  83.8115  64.2535  33.4540
 S1Z  H9   H  HCH1  0   0.236  82.1325  65.8589  32.6218
 S1Z  H10  H  HOH1  0   0.457  83.2366  64.5970  35.6850
 S1Z  H11  H  HCH3  0   0.239  83.3600  63.9060  29.7506
 S1Z  H12  H  HCH3  0   0.218  83.5458  65.3980  30.6664
 S1Z  H13  H  HCH3  0   0.229  84.1964  63.8901  31.2948
 S1Z  H14  H  HNH1  0   0.401  80.2837  64.1415  34.0298
 S1Z  H15  H  HCR6  0   0.289  81.3689  67.0038  30.3818
 S1Z  H16  H  HCR5  0   0.292  84.2053  67.1687  29.1408
 S1Z  H17  H  HCR6  0   0.260  80.5413  70.5935  26.9769
 S1Z  H18  H  HCR6  0   0.251  78.7662  69.8332  28.4430
 S1Z  O    O  OH1   0  -0.670  82.6600  64.9855  35.0214

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
 S1Z  N3   N2   aromatic  1.325  0.020  1.325
 S1Z  N3   C13  aromatic  1.334  0.020  1.334
 S1Z  N2   C16  aromatic  1.335  0.020  1.335
 S1Z  C13  C12  aromatic  1.414  0.020  1.414
 S1Z  C13  C14  aromatic  1.421  0.020  1.421
 S1Z  C12  C11  aromatic  1.361  0.020  1.361
 S1Z  C16  C14  aromatic  1.393  0.020  1.393
 S1Z  C14  C15  aromatic  1.411  0.020  1.411
 S1Z  C11  C10  aromatic  1.438  0.020  1.438
 S1Z  C15  C10  aromatic  1.378  0.020  1.378
 S1Z  C10  C9   single    1.458  0.020  1.458
 S1Z  C9   C8   aromatic  1.390  0.020  1.390
 S1Z  C9   N4   aromatic  1.370  0.020  1.370
 S1Z  C8   N1   aromatic  1.343  0.020  1.343
 S1Z  C    C1   single    1.523  0.020  1.523
 S1Z  N4   N5   aromatic  1.340  0.020  1.340
 S1Z  N4   C7   aromatic  1.371  0.020  1.371
 S1Z  N1   C7   aromatic  1.323  0.020  1.323
 S1Z  C1   C2   single    1.533  0.020  1.533
 S1Z  N5   C4   aromatic  1.311  0.020  1.311
 S1Z  C7   C6   aromatic  1.410  0.020  1.410
 S1Z  C4   N    single    1.347  0.020  1.347
 S1Z  C4   C5   aromatic  1.438  0.020  1.438
 S1Z  C2   N    single    1.448  0.020  1.448
 S1Z  C2   C3   single    1.519  0.020  1.519
 S1Z  C6   C5   aromatic  1.352  0.020  1.352
 S1Z  C3   O    single    1.408  0.020  1.408
 S1Z  C8   H1   single    0.930  0.020  1.080
 S1Z  N2   H2   single    0.860  0.020  1.020
 S1Z  C1   H3   single    0.970  0.020  1.090
 S1Z  C1   H4   single    0.970  0.020  1.090
 S1Z  C5   H5   single    0.930  0.020  1.080
 S1Z  C6   H6   single    0.930  0.020  1.080
 S1Z  C3   H7   single    0.970  0.020  1.090
 S1Z  C3   H8   single    0.970  0.020  1.090
 S1Z  C2   H9   single    0.970  0.020  1.090
 S1Z  O    H10  single    0.850  0.020  0.980
 S1Z  C    H11  single    0.970  0.020  1.090
 S1Z  C    H12  single    0.970  0.020  1.090
 S1Z  C    H13  single    0.970  0.020  1.090
 S1Z  N    H14  single    0.860  0.020  1.020
 S1Z  C15  H15  single    0.930  0.020  1.080
 S1Z  C16  H16  single    0.930  0.020  1.080
 S1Z  C12  H17  single    0.930  0.020  1.080
 S1Z  C11  H18  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
 S1Z  C8   N1   C7   105.06  3.000
 S1Z  N4   C7   C6   117.55  3.000
 S1Z  C6   C7   N1   131.27  3.000
 S1Z  N4   C7   N1   111.18  3.000
 S1Z  H1   C8   C9   126.85  3.000
 S1Z  H1   C8   N1   120.80  3.000
 S1Z  C9   C8   N1   112.35  3.000
 S1Z  H2   N2   C16  125.64  3.000
 S1Z  H2   N2   N3   119.03  3.000
 S1Z  C16  N2   N3   115.33  3.000
 S1Z  C10  C9   N4   127.05  3.000
 S1Z  N4   C9   C8   103.48  3.000
 S1Z  C10  C9   C8   129.48  3.000
 S1Z  H4   C1   H3   106.41  3.000
 S1Z  H4   C1   C    110.47  3.000
 S1Z  H3   C1   C    108.76  3.000
 S1Z  H4   C1   C2   109.20  3.000
 S1Z  H3   C1   C2   108.09  3.000
 S1Z  C    C1   C2   113.63  3.000
 S1Z  H5   C5   C4   119.47  3.000
 S1Z  H5   C5   C6   121.52  3.000
 S1Z  C4   C5   C6   119.00  3.000
 S1Z  H6   C6   C5   122.13  3.000
 S1Z  H6   C6   C7   119.48  3.000
 S1Z  C5   C6   C7   118.39  3.000
 S1Z  C13  N3   N2   103.74  3.000
 S1Z  N5   C4   N    118.15  3.000
 S1Z  N    C4   C5   118.74  3.000
 S1Z  N5   C4   C5   123.11  3.000
 S1Z  H8   C3   H7   106.86  3.000
 S1Z  H8   C3   O    111.60  3.000
 S1Z  H7   C3   O    111.66  3.000
 S1Z  H8   C3   C2   108.46  3.000
 S1Z  H7   C3   C2   108.89  3.000
 S1Z  O    C3   C2   109.27  3.000
 S1Z  H9   C2   N    108.28  3.000
 S1Z  H9   C2   C3   108.22  3.000
 S1Z  N    C2   C3   108.99  3.000
 S1Z  H9   C2   C1   108.25  3.000
 S1Z  C3   C2   C1   111.31  3.000
 S1Z  N    C2   C1   111.69  3.000
 S1Z  N5   N4   C9   126.31  3.000
 S1Z  N5   N4   C7   125.76  3.000
 S1Z  C9   N4   C7   107.93  3.000
 S1Z  H13  C    H12  107.35  3.000
 S1Z  H13  C    H11  107.36  3.000
 S1Z  H12  C    H11  107.55  3.000
 S1Z  H13  C    C1   112.70  3.000
 S1Z  H12  C    C1   110.86  3.000
 S1Z  H11  C    C1   110.79  3.000
 S1Z  H14  N    C2   118.59  3.000
 S1Z  H14  N    C4   117.27  3.000
 S1Z  C2   N    C4   124.10  3.000
 S1Z  N4   N5   C4   116.19  3.000
 S1Z  C11  C10  C15  119.18  3.000
 S1Z  C15  C10  C9   124.30  3.000
 S1Z  C11  C10  C9   116.52  3.000
 S1Z  H15  C15  C14  120.49  3.000
 S1Z  H15  C15  C10  120.91  3.000
 S1Z  C14  C15  C10  118.60  3.000
 S1Z  C13  C14  C16  103.85  3.000
 S1Z  C16  C14  C15  134.65  3.000
 S1Z  C13  C14  C15  121.50  3.000
 S1Z  H16  C16  C14  132.57  3.000
 S1Z  H16  C16  N2   121.94  3.000
 S1Z  C14  C16  N2   105.50  3.000
 S1Z  C12  C13  C14  119.52  3.000
 S1Z  C14  C13  N3   111.58  3.000
 S1Z  C12  C13  N3   128.90  3.000
 S1Z  H17  C12  C11  120.97  3.000
 S1Z  H17  C12  C13  121.00  3.000
 S1Z  C11  C12  C13  118.04  3.000
 S1Z  H18  C11  C12  117.93  3.000
 S1Z  H18  C11  C10  118.91  3.000
 S1Z  C12  C11  C10  123.16  3.000
 S1Z  H10  O    C3   108.07  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
 S1Z  CONST_01  C10  C9   C8   N1    180.00   0.0  0
 S1Z  CONST_02  N4   C9   C8   N1      0.00   0.0  0
 S1Z  CONST_03  C9   N4   C7   N1      0.00   0.0  0
 S1Z  CONST_04  N5   N4   C7   N1    180.00   0.0  0
 S1Z  CONST_05  C5   C6   C7   N1    180.00   0.0  0
 S1Z  CONST_06  C10  C9   N4   C7    180.00   0.0  0
 S1Z  CONST_07  C8   C9   N4   C7      0.00   0.0  0
 S1Z  CONST_08  C4   N5   N4   C7      0.00   0.0  0
 S1Z  CONST_09  C9   C8   N1   C7      0.00   0.0  0
 S1Z  CONST_10  C4   C5   C6   C7      0.00   0.0  0
 S1Z  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 S1Z  CONST_12  C15  C10  C9   C8    180.00   0.0  0
 S1Z  CONST_13  N5   N4   C9   C8    180.00   0.0  0
 S1Z  CONST_14  N4   C7   N1   C8      0.00   0.0  0
 S1Z  CONST_15  C6   C7   N1   C8    180.00   0.0  0
 S1Z  CONST_16  C12  C13  N3   N2    180.00   0.0  0
 S1Z  CONST_17  C14  C13  N3   N2      0.00   0.0  0
 S1Z  CONST_18  C13  C14  C16  N2      0.00   0.0  0
 S1Z  CONST_19  C15  C14  C16  N2    180.00   0.0  0
 S1Z  CONST_20  C12  C11  C10  C9    180.00   0.0  0
 S1Z  CONST_21  C14  C15  C10  C9    180.00   0.0  0
 S1Z  CONST_22  C4   N5   N4   C9    180.00   0.0  0
 S1Z  CONST_23  C6   C7   N4   C9    180.00   0.0  0
 S1Z  CONST_24  N4   N5   C4   C5      0.00   0.0  0
 S1Z  CONST_25  N4   C7   C6   C5      0.00   0.0  0
 S1Z  CONST_26  N5   N4   C7   C6      0.00   0.0  0
 S1Z  CONST_27  N5   C4   C5   C6      0.00   0.0  0
 S1Z  CONST_28  C14  C16  N2   N3      0.00   0.0  0
 S1Z  CONST_29  C11  C12  C13  N3    180.00   0.0  0
 S1Z  CONST_30  C16  C14  C13  N3      0.00   0.0  0
 S1Z  CONST_31  C15  C14  C13  N3    180.00   0.0  0
 S1Z  CONST_32  C11  C10  C9   N4    180.00   0.0  0
 S1Z  CONST_33  C15  C10  C9   N4      0.00   0.0  0
 S1Z  CONST_34  C10  C9   N4   N5      0.00   0.0  0
 S1Z  CONST_35  C13  C12  C11  C10     0.00   0.0  0
 S1Z  CONST_36  C13  C14  C15  C10     0.00   0.0  0
 S1Z  CONST_37  C16  C14  C15  C10   180.00   0.0  0
 S1Z  CONST_38  C12  C13  C14  C15     0.00   0.0  0
 S1Z  CONST_39  C12  C11  C10  C15     0.00   0.0  0
 S1Z  CONST_40  C11  C12  C13  C14     0.00   0.0  0
 S1Z  CONST_41  C11  C10  C15  C14     0.00   0.0  0
 S1Z  CONST_42  C13  N3   N2   C16     0.00   0.0  0
 S1Z  CONST_43  C12  C13  C14  C16   180.00   0.0  0
 S1Z  CONST_44  N    C4   C5   C6    180.00   0.0  0
 S1Z  CONST_45  N    C4   N5   N4    180.00   0.0  0
 S1Z  CONST_46  H6   C6   C7   N1      0.00   0.0  0
 S1Z  CONST_47  H1   C8   N1   C7    180.00   0.0  0
 S1Z  CONST_48  H5   C5   C6   C7    180.00   0.0  0
 S1Z  CONST_49  H18  C11  C10  C9      0.00   0.0  0
 S1Z  CONST_50  H15  C15  C10  C9      0.00   0.0  0
 S1Z  CONST_51  H16  C16  N2   N3    180.00   0.0  0
 S1Z  CONST_52  H17  C12  C13  N3      0.00   0.0  0
 S1Z  CONST_53  H2   N2   C16  C14   180.00   0.0  0
 S1Z  CONST_54  C2   N    C4   C5    180.00   0.0  0
 S1Z  CONST_55  N5   C4   N    C2      0.00   0.0  0
 S1Z  CONST_56  H14  N    C4   C5      0.00   0.0  0
 S1Z  Var_01    H11  C    C1   C2   -171.43  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
 S1Z  chir_01  C2  C1  N  C3  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
 S1Z  plan-1  N1   0.020
 S1Z  plan-1  C7   0.020
 S1Z  plan-1  C8   0.020
 S1Z  plan-1  C9   0.020
 S1Z  plan-1  C5   0.020
 S1Z  plan-1  C6   0.020
 S1Z  plan-1  C4   0.020
 S1Z  plan-1  N4   0.020
 S1Z  plan-1  N    0.020
 S1Z  plan-1  N5   0.020
 S1Z  plan-1  C10  0.020
 S1Z  plan-1  H1   0.020
 S1Z  plan-1  H5   0.020
 S1Z  plan-1  H6   0.020
 S1Z  plan-2  N2   0.020
 S1Z  plan-2  C9   0.020
 S1Z  plan-2  N3   0.020
 S1Z  plan-2  C10  0.020
 S1Z  plan-2  C15  0.020
 S1Z  plan-2  C14  0.020
 S1Z  plan-2  C16  0.020
 S1Z  plan-2  C13  0.020
 S1Z  plan-2  C12  0.020
 S1Z  plan-2  C11  0.020
 S1Z  plan-2  H2   0.020
 S1Z  plan-2  H15  0.020
 S1Z  plan-2  H16  0.020
 S1Z  plan-2  H17  0.020
 S1Z  plan-2  H18  0.020
 S1Z  plan-3  C4   0.020
 S1Z  plan-3  C2   0.020
 S1Z  plan-3  N    0.020
 S1Z  plan-3  H14  0.020

