# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 12:48:52 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5
#
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
 IDK  IDK  N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide  ligand  51  29  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IDK
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
 IDK  C8   C  CR6   0   0.100   1.0495  -1.7219  -0.1904
 IDK  C5   C  CR16  0  -0.276   3.7431  -2.5022  -0.2618
 IDK  C6   C  CR16  0  -0.239   2.7914  -3.1774  -1.0113
 IDK  N1   N  NH1   0  -0.747  -5.1971   0.7167   0.1124
 IDK  C2   C  CH1   0  -0.250   5.5964   2.2618  -1.1686
 IDK  N3   N  NR15  0  -0.568  -3.8677  -2.4767  -0.0973
 IDK  C4   C  CR6   0   0.310   3.3470  -1.4172   0.5126
 IDK  O2   O  OS    0  -0.656   6.2355  -0.6430  -0.2930
 IDK  S    S  S     0   1.336   5.4732   0.2107   0.6036
 IDK  O1   O  OS    0  -0.661   6.1510   0.8680   1.7087
 IDK  C3   C  CH2   0  -0.632   4.6142   1.4312  -0.3936
 IDK  C1   C  CH2   0  -0.474   6.3233   3.3859  -0.4954
 IDK  C    C  CH2   0  -0.487   5.2452   3.6847  -1.4877
 IDK  N    N  NC1   0  -0.814   4.2878  -0.7228   1.3136
 IDK  C9   C  CR16  0  -0.364   2.0123  -1.0309   0.5423
 IDK  C7   C  CR16  0  -0.312   1.4585  -2.7979  -0.9785
 IDK  C10  C  CR6   0   0.074  -0.3682  -1.3088  -0.1366
 IDK  C20  C  CR16  0  -0.356  -1.3689  -2.2625  -0.1575
 IDK  C19  C  CR56  0   0.467  -2.6921  -1.8154  -0.1002
 IDK  C13  C  CR56  0  -0.158  -3.0147  -0.4521  -0.0214
 IDK  C12  C  CR16  0  -0.297  -1.9946   0.5047  -0.0060
 IDK  C11  C  CR16  0  -0.320  -0.6929   0.0697  -0.0624
 IDK  N2   N  N     0  -0.251  -4.9253  -1.6518  -0.0217
 IDK  C14  C  CR5   0   0.454  -4.4402  -0.4387   0.0220
 IDK  C15  C  C     0   0.582  -6.5489   0.8368  -0.0107
 IDK  O    O  O     0  -0.463  -7.2849  -0.1078  -0.2251
 IDK  C16  C  CH1   0  -0.448  -7.0405   2.2300   0.1459
 IDK  C18  C  CH2   0  -0.464  -8.3646   2.4302   0.8393
 IDK  C17  C  CH2   0  -0.463  -8.2683   2.6358  -0.6264
 IDK  H1   H  HCR6  0   0.272   4.7737  -2.8258  -0.2677
 IDK  H2   H  HCR6  0   0.266   3.0934  -4.0172  -1.6229
 IDK  H3   H  HCH1  0   0.282   6.1369   1.7204  -1.9361
 IDK  H4   H  HNR5  0   0.418  -4.0224  -3.4697  -0.1460
 IDK  H5   H  HCH2  0   0.305   4.0127   2.0297   0.2935
 IDK  H6   H  HCH2  0   0.308   3.9398   0.8841  -1.0563
 IDK  H7   H  HCH2  0   0.255   6.1122   3.5686   0.5503
 IDK  H8   H  HCH2  0   0.260   7.3516   3.5628  -0.7813
 IDK  H9   H  HCH2  0   0.262   5.5287   4.0608  -2.4618
 IDK  H10  H  HCH2  0   0.254   4.3040   4.0725  -1.1180
 IDK  H11  H  HNC1  0   0.421   3.8820  -0.2481   2.1137
 IDK  H12  H  HCR6  0   0.271   1.7228  -0.1912   1.1636
 IDK  H13  H  HCR6  0   0.261   0.7371  -3.3325  -1.5829
 IDK  H14  H  HCR6  0   0.272  -1.1415  -3.3201  -0.1946
 IDK  H15  H  HCR6  0   0.258  -2.2110   1.5647   0.0405
 IDK  H16  H  HCR6  0   0.257   0.1042   0.8008  -0.0741
 IDK  H18  H  HCH1  0   0.284  -6.2908   2.9969   0.3029
 IDK  H19  H  HCH2  0   0.260  -8.8724   1.5449   1.1988
 IDK  H20  H  HCH2  0   0.266  -8.4484   3.2957   1.4825
 IDK  H21  H  HCH2  0   0.266  -8.2855   3.6468  -1.0111
 IDK  H22  H  HCH2  0   0.260  -8.7131   1.8942  -1.2768
 IDK  H23  H  HNH1  0   0.421  -4.6743   1.5624   0.2776

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
 IDK  O2   S    double    1.454  0.020  1.454
 IDK  C17  C18  single    1.483  0.020  1.483
 IDK  C17  C16  single    1.506  0.020  1.506
 IDK  O1   S    double    1.454  0.020  1.454
 IDK  S    C3   single    1.795  0.020  1.795
 IDK  S    N    single    1.668  0.020  1.668
 IDK  C18  C16  single    1.508  0.020  1.508
 IDK  C16  C15  single    1.486  0.020  1.486
 IDK  C3   C2   single    1.502  0.020  1.502
 IDK  N    C4   single    1.417  0.020  1.417
 IDK  O    C15  double    1.217  0.020  1.217
 IDK  C15  N1   single    1.363  0.020  1.363
 IDK  C2   C    single    1.500  0.020  1.500
 IDK  C2   C1   single    1.498  0.020  1.498
 IDK  C9   C4   aromatic  1.390  0.020  1.390
 IDK  C9   C8   aromatic  1.393  0.020  1.393
 IDK  C12  C11  aromatic  1.374  0.020  1.374
 IDK  C12  C13  aromatic  1.399  0.020  1.399
 IDK  C4   C5   aromatic  1.391  0.020  1.391
 IDK  C11  C10  aromatic  1.418  0.020  1.418
 IDK  N1   C14  single    1.384  0.020  1.384
 IDK  C14  C13  aromatic  1.426  0.020  1.426
 IDK  C14  N2   aromatic  1.307  0.020  1.307
 IDK  C13  C19  aromatic  1.403  0.020  1.403
 IDK  C10  C8   single    1.478  0.020  1.478
 IDK  C10  C20  aromatic  1.383  0.020  1.383
 IDK  C8   C7   aromatic  1.395  0.020  1.395
 IDK  C5   C6   aromatic  1.387  0.020  1.387
 IDK  C    C1   single    1.495  0.020  1.495
 IDK  N2   N3   aromatic  1.343  0.020  1.343
 IDK  C19  C20  aromatic  1.398  0.020  1.398
 IDK  C19  N3   aromatic  1.349  0.020  1.349
 IDK  C7   C6   aromatic  1.386  0.020  1.386
 IDK  C5   H1   single    0.930  0.020  1.080
 IDK  C6   H2   single    0.930  0.020  1.080
 IDK  C2   H3   single    0.970  0.020  1.090
 IDK  N3   H4   single    0.860  0.020  1.020
 IDK  C3   H5   single    0.970  0.020  1.090
 IDK  C3   H6   single    0.970  0.020  1.090
 IDK  C1   H7   single    0.970  0.020  1.090
 IDK  C1   H8   single    0.970  0.020  1.090
 IDK  C    H9   single    0.970  0.020  1.090
 IDK  C    H10  single    0.970  0.020  1.090
 IDK  N    H11  single    0.890  0.020  1.040
 IDK  C9   H12  single    0.930  0.020  1.080
 IDK  C7   H13  single    0.930  0.020  1.080
 IDK  C20  H14  single    0.930  0.020  1.080
 IDK  C12  H15  single    0.930  0.020  1.080
 IDK  C11  H16  single    0.930  0.020  1.080
 IDK  C16  H18  single    0.970  0.020  1.090
 IDK  C18  H19  single    0.970  0.020  1.090
 IDK  C18  H20  single    0.970  0.020  1.090
 IDK  C17  H21  single    0.970  0.020  1.090
 IDK  C17  H22  single    0.970  0.020  1.090
 IDK  N1   H23  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
 IDK  C10  C8   C7   121.16  3.000
 IDK  C7   C8   C9   118.49  3.000
 IDK  C10  C8   C9   120.35  3.000
 IDK  H1   C5   C4   120.57  3.000
 IDK  H1   C5   C6   120.39  3.000
 IDK  C4   C5   C6   119.04  3.000
 IDK  H2   C6   C7   119.62  3.000
 IDK  H2   C6   C5   119.46  3.000
 IDK  C7   C6   C5   120.91  3.000
 IDK  H23  N1   C15  117.09  3.000
 IDK  H23  N1   C14  115.31  3.000
 IDK  C15  N1   C14  127.60  3.000
 IDK  H3   C2   C    116.11  3.000
 IDK  H3   C2   C1   116.81  3.000
 IDK  C    C2   C1    59.84  3.000
 IDK  H3   C2   C3   114.54  3.000
 IDK  C1   C2   C3   120.02  3.000
 IDK  C    C2   C3   118.77  3.000
 IDK  H4   N3   N2   119.20  3.000
 IDK  H4   N3   C19  128.15  3.000
 IDK  N2   N3   C19  112.65  3.000
 IDK  C9   C4   N    119.29  3.000
 IDK  C9   C4   C5   120.15  3.000
 IDK  N    C4   C5   120.52  3.000
 IDK  N    S    C3   106.08  3.000
 IDK  N    S    O1   105.12  3.000
 IDK  C3   S    O1   109.76  3.000
 IDK  N    S    O2   107.85  3.000
 IDK  C3   S    O2   107.92  3.000
 IDK  O1   S    O2   119.34  3.000
 IDK  H6   C3   H5   108.43  3.000
 IDK  H6   C3   S    106.97  3.000
 IDK  H5   C3   S    106.66  3.000
 IDK  H6   C3   C2   111.58  3.000
 IDK  H5   C3   C2   112.45  3.000
 IDK  S    C3   C2   110.47  3.000
 IDK  H8   C1   H7   114.40  3.000
 IDK  H8   C1   C    118.51  3.000
 IDK  H7   C1   C    117.82  3.000
 IDK  H8   C1   C2   117.71  3.000
 IDK  H7   C1   C2   117.78  3.000
 IDK  C    C1   C2    60.13  3.000
 IDK  H10  C    H9   114.24  3.000
 IDK  H10  C    C1   118.14  3.000
 IDK  H9   C    C1   118.55  3.000
 IDK  H10  C    C2   118.07  3.000
 IDK  H9   C    C2   117.38  3.000
 IDK  C1   C    C2    60.03  3.000
 IDK  H11  N    S    110.98  3.000
 IDK  H11  N    C4   114.16  3.000
 IDK  S    N    C4   120.36  3.000
 IDK  H12  C9   C4   118.95  3.000
 IDK  H12  C9   C8   120.07  3.000
 IDK  C4   C9   C8   120.97  3.000
 IDK  H13  C7   C6   119.50  3.000
 IDK  H13  C7   C8   120.06  3.000
 IDK  C6   C7   C8   120.42  3.000
 IDK  C11  C10  C20  120.37  3.000
 IDK  C20  C10  C8   120.07  3.000
 IDK  C11  C10  C8   119.56  3.000
 IDK  H14  C20  C19  120.85  3.000
 IDK  H14  C20  C10  121.49  3.000
 IDK  C19  C20  C10  117.64  3.000
 IDK  C13  C19  C20  122.05  3.000
 IDK  C20  C19  N3   131.93  3.000
 IDK  C13  C19  N3   106.01  3.000
 IDK  C14  C13  C12  136.23  3.000
 IDK  C14  C13  C19  103.93  3.000
 IDK  C12  C13  C19  119.84  3.000
 IDK  H15  C12  C11  120.07  3.000
 IDK  H15  C12  C13  121.63  3.000
 IDK  C11  C12  C13  118.30  3.000
 IDK  H16  C11  C12  119.00  3.000
 IDK  H16  C11  C10  119.19  3.000
 IDK  C12  C11  C10  121.80  3.000
 IDK  C14  N2   N3   106.24  3.000
 IDK  N2   C14  C13  111.17  3.000
 IDK  N2   C14  N1   125.02  3.000
 IDK  C13  C14  N1   123.81  3.000
 IDK  C16  C15  O    123.13  3.000
 IDK  O    C15  N1   123.21  3.000
 IDK  C16  C15  N1   113.66  3.000
 IDK  H18  C16  C17  116.58  3.000
 IDK  H18  C16  C18  116.54  3.000
 IDK  C17  C16  C18   58.95  3.000
 IDK  H18  C16  C15  116.74  3.000
 IDK  C18  C16  C15  117.61  3.000
 IDK  C17  C16  C15  117.93  3.000
 IDK  H20  C18  H19  114.88  3.000
 IDK  H20  C18  C17  118.80  3.000
 IDK  H19  C18  C17  118.18  3.000
 IDK  H20  C18  C16  116.60  3.000
 IDK  H19  C18  C16  117.14  3.000
 IDK  C17  C18  C16   60.46  3.000
 IDK  H22  C17  H21  114.85  3.000
 IDK  H22  C17  C18  118.18  3.000
 IDK  H21  C17  C18  118.68  3.000
 IDK  H22  C17  C16  117.30  3.000
 IDK  H21  C17  C16  116.56  3.000
 IDK  C18  C17  C16   60.58  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
 IDK  CONST_01  C5   C4   C9   C8      0.00   0.0  0
 IDK  CONST_02  C12  C11  C10  C8    180.00   0.0  0
 IDK  CONST_03  C19  C20  C10  C8    180.00   0.0  0
 IDK  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 IDK  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 IDK  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 IDK  CONST_07  C10  C8   C7   C6    180.00   0.0  0
 IDK  CONST_08  C13  C14  N2   N3      0.00   0.0  0
 IDK  CONST_09  C12  C13  C19  N3    180.00   0.0  0
 IDK  CONST_10  C14  C13  C19  N3      0.00   0.0  0
 IDK  CONST_11  C10  C20  C19  N3    180.00   0.0  0
 IDK  CONST_12  C10  C8   C9   C4    180.00   0.0  0
 IDK  CONST_13  C7   C8   C9   C4      0.00   0.0  0
 IDK  CONST_14  C7   C6   C5   C4      0.00   0.0  0
 IDK  CONST_19  C13  C12  C11  C10     0.00   0.0  0
 IDK  CONST_20  C13  C19  C20  C10     0.00   0.0  0
 IDK  CONST_21  C12  C11  C10  C20     0.00   0.0  0
 IDK  CONST_22  C12  C13  C19  C20     0.00   0.0  0
 IDK  CONST_23  C14  C13  C19  C20   180.00   0.0  0
 IDK  CONST_24  N2   N3   C19  C20   180.00   0.0  0
 IDK  CONST_25  C11  C12  C13  C19     0.00   0.0  0
 IDK  CONST_26  N2   C14  C13  C19     0.00   0.0  0
 IDK  CONST_27  C11  C10  C20  C19     0.00   0.0  0
 IDK  CONST_28  C14  N2   N3   C19     0.00   0.0  0
 IDK  CONST_29  N2   N3   C19  C13     0.00   0.0  0
 IDK  CONST_30  N2   C14  C13  C12   180.00   0.0  0
 IDK  CONST_31  C14  C13  C12  C11   180.00   0.0  0
 IDK  CONST_32  N    C4   C9   C8    180.00   0.0  0
 IDK  CONST_33  N    C4   C5   C6    180.00   0.0  0
 IDK  CONST_34  C12  C13  C14  N1      0.00   0.0  0
 IDK  CONST_35  C19  C13  C14  N1    180.00   0.0  0
 IDK  CONST_36  N3   N2   C14  N1    180.00   0.0  0
 IDK  CONST_37  H16  C11  C10  C8      0.00   0.0  0
 IDK  CONST_38  H14  C20  C10  C8      0.00   0.0  0
 IDK  CONST_39  H2   C6   C7   C8    180.00   0.0  0
 IDK  CONST_40  H12  C9   C4   C5    180.00   0.0  0
 IDK  CONST_41  H13  C7   C6   C5    180.00   0.0  0
 IDK  CONST_42  H1   C5   C4   C9    180.00   0.0  0
 IDK  CONST_43  H15  C12  C11  C10   180.00   0.0  0
 IDK  CONST_44  H4   N3   C19  C20     0.00   0.0  0
 IDK  CONST_45  C16  C15  N1   C14   180.00   0.0  0
 IDK  CONST_48  C15  N1   C14  C13   180.00   0.0  0
 IDK  CONST_49  C15  N1   C14  N2      0.00   0.0  0
 IDK  CONST_51  H23  N1   C14  C13     0.00   0.0  0
 IDK  CONST_52  O    C15  N1   C14     0.00   0.0  0
 IDK  Var_01    C1   C    C2   C3    109.94  30.0  1
 IDK  Var_02    C18  C17  C16  C15   107.05  30.0  1
 IDK  Var_03    H7   C1   C    C2   -107.74  30.0  1
 IDK  Var_04    H19  C18  C17  C16  -106.94  30.0  1
 IDK  Var_05    C17  C16  C15  N1    148.60  30.0  1
 IDK  Var_06    C    C2   C3   S    -149.41  30.0  3
 IDK  Var_07    O2   S    C3   C2    -60.13  30.0  1

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
 IDK  chir_01  C2   C3   C    C1   both
 IDK  chir_02  C16  C17  C18  C15  both

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
 IDK  plan-1  C8   0.020
 IDK  plan-1  C5   0.020
 IDK  plan-1  C6   0.020
 IDK  plan-1  C4   0.020
 IDK  plan-1  N    0.020
 IDK  plan-1  C9   0.020
 IDK  plan-1  C7   0.020
 IDK  plan-1  C10  0.020
 IDK  plan-1  H1   0.020
 IDK  plan-1  H2   0.020
 IDK  plan-1  H12  0.020
 IDK  plan-1  H13  0.020
 IDK  plan-2  C8   0.020
 IDK  plan-2  N1   0.020
 IDK  plan-2  N3   0.020
 IDK  plan-2  C10  0.020
 IDK  plan-2  C20  0.020
 IDK  plan-2  C19  0.020
 IDK  plan-2  C13  0.020
 IDK  plan-2  C12  0.020
 IDK  plan-2  C11  0.020
 IDK  plan-2  N2   0.020
 IDK  plan-2  C14  0.020
 IDK  plan-2  H4   0.020
 IDK  plan-2  H14  0.020
 IDK  plan-2  H15  0.020
 IDK  plan-2  H16  0.020
 IDK  plan-3  C4   0.020
 IDK  plan-3  S    0.020
 IDK  plan-3  N    0.020
 IDK  plan-3  H11  0.020
 IDK  plan-4  N1   0.020
 IDK  plan-4  C14  0.020
 IDK  plan-4  C15  0.020
 IDK  plan-4  O    0.020
 IDK  plan-4  C16  0.020
 IDK  plan-4  H23  0.020

