# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:08:37 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
#
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
 IDV  IDV  N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide  ligand  49  28  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IDV
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
 IDV  C4   C  CR16  0  -0.243  -3.2966  -3.0275  -0.4811
 IDV  C5   C  CR16  0  -0.306  -1.9449  -2.7195  -0.4959
 IDV  C6   C  CR6   0   0.093  -1.4811  -1.5383   0.0841
 IDV  C7   C  CR16  0  -0.344  -2.4060  -0.6778   0.6709
 IDV  C8   C  CR6   0   0.072  -0.0468  -1.1861   0.0582
 IDV  C9   C  CR16  0  -0.319   0.3343   0.1570  -0.1896
 IDV  C10  C  CR16  0  -0.297   1.6535   0.5381  -0.2315
 IDV  C11  C  CR56  0  -0.160   2.6318  -0.4389  -0.0215
 IDV  C12  C  CR5   0   0.456   4.0568  -0.4743   0.0208
 IDV  N3   N  N     0  -0.253   4.4923  -1.6817   0.2685
 IDV  C13  C  C     0   0.583   6.2121   0.7198  -0.0709
 IDV  C14  C  CH1   0  -0.449   6.7517   2.0699  -0.3755
 IDV  C15  C  CH2   0  -0.463   7.9563   2.5391   0.3992
 IDV  N4   N  NR15  0  -0.568   3.4006  -2.4555   0.3951
 IDV  O2   O  OS    0  -0.648  -6.3501   0.0826  -0.5828
 IDV  S    S  S     0   1.500  -5.5156   0.9170   0.2570
 IDV  O1   O  OS    0  -0.657  -6.1176   1.9049   1.1332
 IDV  N    N  N     0  -0.578  -4.3954   1.6072  -0.7023
 IDV  C1   C  CH3   0  -0.494  -4.3571   1.3808  -2.1357
 IDV  C    C  CH3   0  -0.518  -3.6011   2.7037  -0.1800
 IDV  C2   C  CR6   0   0.294  -3.7586  -0.9911   0.6904
 IDV  C3   C  CR16  0  -0.266  -4.2114  -2.1702   0.1126
 IDV  C18  C  CR16  0  -0.353   0.9119  -2.1596   0.2684
 IDV  C17  C  CR56  0   0.465   2.2530  -1.7672   0.2254
 IDV  O    O  O     0  -0.463   6.9141  -0.2201   0.2510
 IDV  C16  C  CH2   0  -0.464   8.1094   2.1535  -1.0249
 IDV  H1   H  HCR6  0   0.265  -3.6415  -3.9459  -0.9371
 IDV  H2   H  HCR6  0   0.260  -1.2496  -3.3932  -0.9805
 IDV  H3   H  HNC1  0   0.415  -4.3163   0.4058   2.0901
 IDV  H4   H  HCR6  0   0.260  -2.0713   0.2401   1.1399
 IDV  H5   H  HNH1  0   0.423   4.3673   1.4754  -0.4517
 IDV  H6   H  HCR6  0   0.255  -0.4329   0.8977  -0.3751
 IDV  H7   H  HCR6  0   0.259   1.9167   1.5692  -0.4303
 IDV  H10  H  HCH1  0   0.284   6.0322   2.8299  -0.6578
 IDV  H11  H  HCH2  0   0.266   7.9845   3.5886   0.6598
 IDV  H12  H  HCH2  0   0.260   8.3520   1.8721   1.1541
 IDV  H13  H  HNR5  0   0.418   3.5142  -3.4373   0.5832
 IDV  H14  H  HCH3  0   0.240  -4.9201   2.1384  -2.6849
 IDV  H15  H  HCH3  0   0.245  -3.3168   1.4211  -2.4569
 IDV  H16  H  HCH3  0   0.263  -4.7430   0.3993  -2.3908
 IDV  H17  H  HCH3  0   0.256  -3.5888   2.7061   0.9076
 IDV  H18  H  HCH3  0   0.252  -2.5713   2.5891  -0.5187
 IDV  H19  H  HCH3  0   0.255  -3.9754   3.6713  -0.5191
 IDV  H20  H  HCR6  0   0.267  -5.2633  -2.4193   0.1374
 IDV  H21  H  HCR6  0   0.272   0.6367  -3.1845   0.4814
 IDV  H22  H  HCH2  0   0.260   8.6068   1.2189  -1.2484
 IDV  H23  H  HCH2  0   0.266   8.2454   2.9308  -1.7648
 IDV  N1   N  NC1   0  -0.813  -4.6878  -0.1032   1.2943
 IDV  N2   N  NH1   0  -0.748   4.8572   0.6351  -0.1873

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
 IDV  C16  C14  single    1.507  0.020  1.507
 IDV  C16  C15  single    1.483  0.020  1.483
 IDV  O2   S    double    1.448  0.020  1.448
 IDV  O1   S    double    1.451  0.020  1.451
 IDV  C14  C15  single    1.507  0.020  1.507
 IDV  C14  C13  single    1.485  0.020  1.485
 IDV  S    N1   single    1.674  0.020  1.674
 IDV  S    N    single    1.628  0.020  1.628
 IDV  C13  N2   single    1.363  0.020  1.363
 IDV  C13  O    double    1.216  0.020  1.216
 IDV  N1   C2   single    1.420  0.020  1.420
 IDV  C10  C9   aromatic  1.374  0.020  1.374
 IDV  C10  C11  aromatic  1.398  0.020  1.398
 IDV  N2   C12  single    1.384  0.020  1.384
 IDV  N    C1   single    1.452  0.020  1.452
 IDV  N    C    single    1.451  0.020  1.451
 IDV  C9   C8   aromatic  1.418  0.020  1.418
 IDV  C7   C2   aromatic  1.389  0.020  1.389
 IDV  C7   C6   aromatic  1.393  0.020  1.393
 IDV  C11  C12  aromatic  1.426  0.020  1.426
 IDV  C11  C17  aromatic  1.403  0.020  1.403
 IDV  C2   C3   aromatic  1.389  0.020  1.389
 IDV  C12  N3   aromatic  1.307  0.020  1.307
 IDV  C8   C6   single    1.477  0.020  1.477
 IDV  C8   C18  aromatic  1.382  0.020  1.382
 IDV  N3   N4   aromatic  1.344  0.020  1.344
 IDV  C6   C5   aromatic  1.395  0.020  1.395
 IDV  C17  C18  aromatic  1.398  0.020  1.398
 IDV  C17  N4   aromatic  1.349  0.020  1.349
 IDV  C3   C4   aromatic  1.387  0.020  1.387
 IDV  C5   C4   aromatic  1.386  0.020  1.386
 IDV  C4   H1   single    0.930  0.020  1.080
 IDV  C5   H2   single    0.930  0.020  1.080
 IDV  N1   H3   single    0.890  0.020  1.040
 IDV  C7   H4   single    0.930  0.020  1.080
 IDV  N2   H5   single    0.860  0.020  1.020
 IDV  C9   H6   single    0.930  0.020  1.080
 IDV  C10  H7   single    0.930  0.020  1.080
 IDV  C14  H10  single    0.970  0.020  1.090
 IDV  C15  H11  single    0.970  0.020  1.090
 IDV  C15  H12  single    0.970  0.020  1.090
 IDV  N4   H13  single    0.860  0.020  1.020
 IDV  C1   H14  single    0.970  0.020  1.090
 IDV  C1   H15  single    0.970  0.020  1.090
 IDV  C1   H16  single    0.970  0.020  1.090
 IDV  C    H17  single    0.970  0.020  1.090
 IDV  C    H18  single    0.970  0.020  1.090
 IDV  C    H19  single    0.970  0.020  1.090
 IDV  C3   H20  single    0.930  0.020  1.080
 IDV  C18  H21  single    0.930  0.020  1.080
 IDV  C16  H22  single    0.970  0.020  1.090
 IDV  C16  H23  single    0.970  0.020  1.090

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
 IDV  H1   C4   C3   119.66  3.000
 IDV  H1   C4   C5   119.66  3.000
 IDV  C3   C4   C5   120.68  3.000
 IDV  H2   C5   C6   119.96  3.000
 IDV  H2   C5   C4   119.51  3.000
 IDV  C6   C5   C4   120.51  3.000
 IDV  C8   C6   C7   120.32  3.000
 IDV  C8   C6   C5   121.15  3.000
 IDV  C7   C6   C5   118.52  3.000
 IDV  H4   C7   C2   119.07  3.000
 IDV  H4   C7   C6   120.03  3.000
 IDV  C2   C7   C6   120.88  3.000
 IDV  C18  C8   C9   120.48  3.000
 IDV  C18  C8   C6   120.19  3.000
 IDV  C9   C8   C6   119.33  3.000
 IDV  H6   C9   C10  119.06  3.000
 IDV  H6   C9   C8   119.18  3.000
 IDV  C10  C9   C8   121.75  3.000
 IDV  H7   C10  C11  121.53  3.000
 IDV  H7   C10  C9   120.21  3.000
 IDV  C11  C10  C9   118.26  3.000
 IDV  C17  C11  C12  103.94  3.000
 IDV  C17  C11  C10  119.93  3.000
 IDV  C12  C11  C10  136.13  3.000
 IDV  N3   C12  C11  111.19  3.000
 IDV  N3   C12  N2   125.19  3.000
 IDV  C11  C12  N2   123.61  3.000
 IDV  N4   N3   C12  106.20  3.000
 IDV  O    C13  C14  123.15  3.000
 IDV  O    C13  N2   123.26  3.000
 IDV  C14  C13  N2   113.59  3.000
 IDV  H10  C14  C16  116.54  3.000
 IDV  H10  C14  C15  116.50  3.000
 IDV  C16  C14  C15   58.95  3.000
 IDV  H10  C14  C13  116.71  3.000
 IDV  C15  C14  C13  117.90  3.000
 IDV  C16  C14  C13  117.77  3.000
 IDV  H12  C15  H11  114.86  3.000
 IDV  H12  C15  C16  118.15  3.000
 IDV  H11  C15  C16  118.74  3.000
 IDV  H12  C15  C14  117.31  3.000
 IDV  H11  C15  C14  116.53  3.000
 IDV  C16  C15  C14   60.53  3.000
 IDV  H13  N4   C17  128.13  3.000
 IDV  H13  N4   N3   119.20  3.000
 IDV  C17  N4   N3   112.67  3.000
 IDV  N    S    O1   110.64  3.000
 IDV  N    S    O2   107.39  3.000
 IDV  O1   S    O2   120.21  3.000
 IDV  N    S    N1   106.45  3.000
 IDV  O1   S    N1   104.24  3.000
 IDV  O2   S    N1   107.05  3.000
 IDV  C    N    C1   117.31  3.000
 IDV  C    N    S    119.00  3.000
 IDV  C1   N    S    122.26  3.000
 IDV  H16  C1   H15  107.69  3.000
 IDV  H16  C1   H14  109.02  3.000
 IDV  H15  C1   H14  108.56  3.000
 IDV  H16  C1   N    111.34  3.000
 IDV  H15  C1   N    108.09  3.000
 IDV  H14  C1   N    112.01  3.000
 IDV  H19  C    H18  108.70  3.000
 IDV  H19  C    H17  108.21  3.000
 IDV  H18  C    H17  107.47  3.000
 IDV  H19  C    N    111.74  3.000
 IDV  H18  C    N    109.01  3.000
 IDV  H17  C    N    111.58  3.000
 IDV  C3   C2   C7   120.22  3.000
 IDV  C3   C2   N1   119.63  3.000
 IDV  C7   C2   N1   120.15  3.000
 IDV  H20  C3   C2   120.21  3.000
 IDV  H20  C3   C4   120.59  3.000
 IDV  C2   C3   C4   119.19  3.000
 IDV  H21  C18  C17  121.04  3.000
 IDV  H21  C18  C8   121.36  3.000
 IDV  C17  C18  C8   117.58  3.000
 IDV  C18  C17  N4   132.00  3.000
 IDV  N4   C17  C11  105.99  3.000
 IDV  C18  C17  C11  122.01  3.000
 IDV  H23  C16  H22  114.93  3.000
 IDV  H23  C16  C15  118.87  3.000
 IDV  H22  C16  C15  118.05  3.000
 IDV  H23  C16  C14  116.60  3.000
 IDV  H22  C16  C14  117.07  3.000
 IDV  C15  C16  C14   60.52  3.000
 IDV  H3   N1   C2   114.05  3.000
 IDV  H3   N1   S    111.17  3.000
 IDV  C2   N1   S    116.17  3.000
 IDV  H5   N2   C13  117.00  3.000
 IDV  H5   N2   C12  115.26  3.000
 IDV  C13  N2   C12  127.75  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
 IDV  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 IDV  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 IDV  CONST_03  C8   C6   C5   C4    180.00   0.0  0
 IDV  CONST_04  C2   C7   C6   C5      0.00   0.0  0
 IDV  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 IDV  CONST_08  C3   C2   C7   C6      0.00   0.0  0
 IDV  CONST_09  C10  C9   C8   C6    180.00   0.0  0
 IDV  CONST_10  C17  C18  C8   C6    180.00   0.0  0
 IDV  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 IDV  CONST_14  C11  C10  C9   C8      0.00   0.0  0
 IDV  CONST_15  C2   C7   C6   C8    180.00   0.0  0
 IDV  CONST_16  C11  C17  C18  C8      0.00   0.0  0
 IDV  CONST_17  N4   C17  C18  C8    180.00   0.0  0
 IDV  CONST_18  C12  C11  C10  C9    180.00   0.0  0
 IDV  CONST_19  C17  C11  C10  C9      0.00   0.0  0
 IDV  CONST_20  C17  C18  C8   C9      0.00   0.0  0
 IDV  CONST_21  C18  C8   C9   C10     0.00   0.0  0
 IDV  CONST_22  N3   C12  C11  C10   180.00   0.0  0
 IDV  CONST_23  C18  C17  C11  C10     0.00   0.0  0
 IDV  CONST_24  N4   C17  C11  C10   180.00   0.0  0
 IDV  CONST_25  N4   N3   C12  C11     0.00   0.0  0
 IDV  CONST_26  N3   N4   C17  C11     0.00   0.0  0
 IDV  CONST_27  C18  C17  C11  C12   180.00   0.0  0
 IDV  CONST_28  N4   C17  C11  C12     0.00   0.0  0
 IDV  CONST_29  C17  N4   N3   C12     0.00   0.0  0
 IDV  CONST_30  C17  C11  C12  N3      0.00   0.0  0
 IDV  CONST_31  C18  C17  N4   N3    180.00   0.0  0
 IDV  CONST_32  N1   C2   C3   C4    180.00   0.0  0
 IDV  CONST_33  N1   C2   C7   C6    180.00   0.0  0
 IDV  CONST_34  C10  C11  C12  N2      0.00   0.0  0
 IDV  CONST_35  C17  C11  C12  N2    180.00   0.0  0
 IDV  CONST_36  N4   N3   C12  N2    180.00   0.0  0
 IDV  CONST_37  H4   C7   C6   C5    180.00   0.0  0
 IDV  CONST_38  H20  C3   C4   C5    180.00   0.0  0
 IDV  CONST_39  H6   C9   C8   C6      0.00   0.0  0
 IDV  CONST_40  H21  C18  C8   C6      0.00   0.0  0
 IDV  CONST_41  H1   C4   C5   C6    180.00   0.0  0
 IDV  CONST_42  H2   C5   C6   C7    180.00   0.0  0
 IDV  CONST_43  H7   C10  C9   C8    180.00   0.0  0
 IDV  CONST_44  H13  N4   C17  C11   180.00   0.0  0
 IDV  CONST_45  C14  C13  N2   C12   180.00   0.0  0
 IDV  CONST_47  C13  N2   C12  C11   180.00   0.0  0
 IDV  CONST_48  C13  N2   C12  N3      0.00   0.0  0
 IDV  CONST_51  H5   N2   C12  C11     0.00   0.0  0
 IDV  CONST_52  O    C13  N2   C12     0.00   0.0  0
 IDV  Var_01    C15  C16  C14  C13  -107.47  30.0  1
 IDV  Var_02    H11  C15  C16  C14  -105.98  30.0  1
 IDV  Var_03    C16  C14  C13  N2   -146.46  30.0  1
 IDV  Var_04    C2   N1   S    O2     65.26  30.0  3
 IDV  Var_05    C1   N    S    N1    115.76  30.0  3
 IDV  Var_06    H14  C1   N    S      92.61  30.0  3
 IDV  Var_07    H17  C    N    S      21.13  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
 IDV  chir_01  C14  C16  C15  C13  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
 IDV  plan-1  C4   0.020
 IDV  plan-1  C5   0.020
 IDV  plan-1  C6   0.020
 IDV  plan-1  C7   0.020
 IDV  plan-1  C8   0.020
 IDV  plan-1  C2   0.020
 IDV  plan-1  C3   0.020
 IDV  plan-1  H1   0.020
 IDV  plan-1  H2   0.020
 IDV  plan-1  H4   0.020
 IDV  plan-1  H20  0.020
 IDV  plan-1  N1   0.020
 IDV  plan-2  C6   0.020
 IDV  plan-2  C8   0.020
 IDV  plan-2  C9   0.020
 IDV  plan-2  C10  0.020
 IDV  plan-2  C11  0.020
 IDV  plan-2  C12  0.020
 IDV  plan-2  N3   0.020
 IDV  plan-2  N4   0.020
 IDV  plan-2  C18  0.020
 IDV  plan-2  C17  0.020
 IDV  plan-2  H6   0.020
 IDV  plan-2  H7   0.020
 IDV  plan-2  H13  0.020
 IDV  plan-2  H21  0.020
 IDV  plan-2  N2   0.020
 IDV  plan-3  S    0.020
 IDV  plan-3  C2   0.020
 IDV  plan-3  H3   0.020
 IDV  plan-3  N1   0.020
 IDV  plan-4  C12  0.020
 IDV  plan-4  C13  0.020
 IDV  plan-4  C14  0.020
 IDV  plan-4  O    0.020
 IDV  plan-4  H5   0.020
 IDV  plan-4  N2   0.020

