# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:09:43 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2
#
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
 6Q9  6Q9  ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide  ligand  33  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6Q9
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
 6Q9  C13  C  CR56  0   0.256  -2.5277   0.4073  -0.4177
 6Q9  C15  C  CR16  0  -0.315  -2.6418  -1.4649   1.1752
 6Q9  C17  C  CR15  0  -0.009  -4.3524   0.4577   0.8424
 6Q9  O01  O  OS    0  -0.650   2.9379  -1.9268  -0.6245
 6Q9  S02  S  S     0   1.331   1.8189  -1.3384   0.0899
 6Q9  C03  C  CR5   0  -0.513   1.9622   0.3840   0.0543
 6Q9  C04  C  CR5   0   0.485   1.3795   1.2739   0.9482
 6Q9  C05  C  CH3   0  -0.731   0.5748   1.0923   2.1827
 6Q9  N06  N  NR15  0  -0.476   1.6959   2.4758   0.4670
 6Q9  N07  N  N     0  -0.277   2.4160   2.4488  -0.6575
 6Q9  C08  C  CR5   0   0.311   2.5886   1.1774  -0.9405
 6Q9  C09  C  CH3   0  -0.737   3.3456   0.7514  -2.1482
 6Q9  C11  C  CR6   0   0.235  -0.7751  -1.2008  -0.3586
 6Q9  C12  C  CR16  0  -0.320  -1.2863  -0.0555  -0.9060
 6Q9  C14  C  CR56  0  -0.108  -3.1971  -0.2879   0.6283
 6Q9  C16  C  CR16  0  -0.263  -1.4509  -1.9089   0.6778
 6Q9  N18  N  NR15  0  -0.399  -4.2882   1.4679  -0.0266
 6Q9  N19  N  N     0  -0.317  -3.2166   1.4840  -0.8047
 6Q9  O20  O  OS    0  -0.643   1.5302  -1.7449   1.4532
 6Q9  H1   H  HCR6  0   0.260  -3.1508  -2.0103   1.9591
 6Q9  H2   H  HCR5  0   0.300  -5.1782   0.3386   1.5237
 6Q9  H3   H  HCH3  0   0.272   1.1681   0.6330   2.9713
 6Q9  H4   H  HCH3  0   0.263   0.2090   2.0514   2.5445
 6Q9  H5   H  HCH3  0   0.267  -0.2838   0.4497   1.9961
 6Q9  H6   H  HNR5  0   0.427   1.4482   3.3646   0.8753
 6Q9  H7   H  HCH3  0   0.247   2.7396   0.1226  -2.8012
 6Q9  H8   H  HCH3  0   0.255   3.6571   1.6261  -2.7154
 6Q9  H9   H  HCH3  0   0.259   4.2337   0.1812  -1.8807
 6Q9  H10  H  HNC1  0   0.413   0.6384  -1.5640  -1.8041
 6Q9  H11  H  HCR6  0   0.267  -0.7609   0.4803  -1.6873
 6Q9  H12  H  HCR6  0   0.262  -1.0069  -2.8191   1.0555
 6Q9  H13  H  HNR5  0   0.433  -4.9806   2.1949  -0.1329
 6Q9  N10  N  NC1   0  -0.788   0.4656  -1.7261  -0.8159

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
 6Q9  O20  S02  double    1.452  0.020  1.452
 6Q9  O01  S02  double    1.452  0.020  1.452
 6Q9  S02  N10  single    1.674  0.020  1.674
 6Q9  S02  C03  single    1.729  0.020  1.729
 6Q9  N10  C11  single    1.423  0.020  1.423
 6Q9  C09  C08  single    1.488  0.020  1.488
 6Q9  C03  C08  aromatic  1.418  0.020  1.418
 6Q9  C03  C04  aromatic  1.389  0.020  1.389
 6Q9  C11  C12  aromatic  1.368  0.020  1.368
 6Q9  C11  C16  aromatic  1.426  0.020  1.426
 6Q9  C08  N07  aromatic  1.314  0.020  1.314
 6Q9  C12  C13  aromatic  1.412  0.020  1.412
 6Q9  C05  C04  single    1.485  0.020  1.485
 6Q9  C04  N06  aromatic  1.333  0.020  1.333
 6Q9  C16  C15  aromatic  1.365  0.020  1.365
 6Q9  N07  N06  aromatic  1.336  0.020  1.336
 6Q9  C13  N19  aromatic  1.336  0.020  1.336
 6Q9  C13  C14  aromatic  1.423  0.020  1.423
 6Q9  N19  N18  aromatic  1.324  0.020  1.324
 6Q9  C15  C14  aromatic  1.412  0.020  1.412
 6Q9  C14  C17  aromatic  1.392  0.020  1.392
 6Q9  N18  C17  aromatic  1.334  0.020  1.334
 6Q9  C15  H1   single    0.930  0.020  1.080
 6Q9  C17  H2   single    0.930  0.020  1.080
 6Q9  C05  H3   single    0.970  0.020  1.090
 6Q9  C05  H4   single    0.970  0.020  1.090
 6Q9  C05  H5   single    0.970  0.020  1.090
 6Q9  N06  H6   single    0.860  0.020  1.020
 6Q9  C09  H7   single    0.970  0.020  1.090
 6Q9  C09  H8   single    0.970  0.020  1.090
 6Q9  C09  H9   single    0.970  0.020  1.090
 6Q9  N10  H10  single    0.890  0.020  1.040
 6Q9  C12  H11  single    0.930  0.020  1.080
 6Q9  C16  H12  single    0.930  0.020  1.080
 6Q9  N18  H13  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
 6Q9  N19  C13  C14  111.36  3.000
 6Q9  C14  C13  C12  120.50  3.000
 6Q9  N19  C13  C12  128.13  3.000
 6Q9  H1   C15  C16  120.69  3.000
 6Q9  H1   C15  C14  121.05  3.000
 6Q9  C16  C15  C14  118.25  3.000
 6Q9  H2   C17  N18  122.18  3.000
 6Q9  H2   C17  C14  132.42  3.000
 6Q9  N18  C17  C14  105.40  3.000
 6Q9  O20  S02  N10  106.41  3.000
 6Q9  N10  S02  C03  106.66  3.000
 6Q9  O20  S02  C03  108.35  3.000
 6Q9  C03  S02  O01  109.25  3.000
 6Q9  N10  S02  O01  105.24  3.000
 6Q9  O20  S02  O01  120.12  3.000
 6Q9  C08  C03  C04  106.15  3.000
 6Q9  C04  C03  S02  126.16  3.000
 6Q9  C08  C03  S02  127.48  3.000
 6Q9  N06  C04  C05  122.63  3.000
 6Q9  N06  C04  C03  104.22  3.000
 6Q9  C05  C04  C03  133.15  3.000
 6Q9  H5   C05  H4   108.19  3.000
 6Q9  H5   C05  H3   107.76  3.000
 6Q9  H4   C05  H3   108.31  3.000
 6Q9  H5   C05  C04  110.92  3.000
 6Q9  H4   C05  C04  110.53  3.000
 6Q9  H3   C05  C04  111.01  3.000
 6Q9  H6   N06  N07  119.40  3.000
 6Q9  H6   N06  C04  126.16  3.000
 6Q9  N07  N06  C04  114.44  3.000
 6Q9  C08  N07  N06  105.77  3.000
 6Q9  C09  C08  N07  121.25  3.000
 6Q9  N07  C08  C03  109.40  3.000
 6Q9  C09  C08  C03  129.34  3.000
 6Q9  H9   C09  H8   108.39  3.000
 6Q9  H9   C09  H7   107.36  3.000
 6Q9  H8   C09  H7   108.09  3.000
 6Q9  H9   C09  C08  111.44  3.000
 6Q9  H8   C09  C08  109.80  3.000
 6Q9  H7   C09  C08  111.63  3.000
 6Q9  C16  C11  C12  121.97  3.000
 6Q9  C16  C11  N10  117.63  3.000
 6Q9  C12  C11  N10  120.41  3.000
 6Q9  H11  C12  C11  121.42  3.000
 6Q9  H11  C12  C13  120.91  3.000
 6Q9  C11  C12  C13  117.67  3.000
 6Q9  C17  C14  C15  135.54  3.000
 6Q9  C17  C14  C13  104.00  3.000
 6Q9  C15  C14  C13  120.46  3.000
 6Q9  H12  C16  C11  118.52  3.000
 6Q9  H12  C16  C15  120.34  3.000
 6Q9  C11  C16  C15  121.13  3.000
 6Q9  H13  N18  N19  118.97  3.000
 6Q9  H13  N18  C17  125.51  3.000
 6Q9  N19  N18  C17  115.52  3.000
 6Q9  N18  N19  C13  103.73  3.000
 6Q9  H10  N10  C11  113.70  3.000
 6Q9  H10  N10  S02  110.60  3.000
 6Q9  C11  N10  S02  116.46  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
 6Q9  CONST_01  C16  C11  C12  C13    0.00   0.0  0
 6Q9  CONST_02  C17  N18  N19  C13    0.00   0.0  0
 6Q9  CONST_03  C16  C15  C14  C13    0.00   0.0  0
 6Q9  CONST_04  N18  C17  C14  C13    0.00   0.0  0
 6Q9  CONST_05  C12  C11  C16  C15    0.00   0.0  0
 6Q9  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 6Q9  CONST_07  N19  C13  C14  C15  180.00   0.0  0
 6Q9  CONST_08  N18  C17  C14  C15  180.00   0.0  0
 6Q9  CONST_09  C12  C13  C14  C17  180.00   0.0  0
 6Q9  CONST_10  N19  C13  C14  C17    0.00   0.0  0
 6Q9  CONST_11  C16  C15  C14  C17  180.00   0.0  0
 6Q9  CONST_12  N06  N07  C08  C03    0.00   0.0  0
 6Q9  CONST_13  N07  N06  C04  C03    0.00   0.0  0
 6Q9  CONST_14  N07  C08  C03  C04    0.00   0.0  0
 6Q9  CONST_15  C08  N07  N06  C04    0.00   0.0  0
 6Q9  CONST_16  C08  C03  C04  N06    0.00   0.0  0
 6Q9  CONST_17  N19  C13  C12  C11  180.00   0.0  0
 6Q9  CONST_18  C14  C13  C12  C11    0.00   0.0  0
 6Q9  CONST_19  C14  C15  C16  C11    0.00   0.0  0
 6Q9  CONST_20  N18  N19  C13  C12  180.00   0.0  0
 6Q9  CONST_21  N18  N19  C13  C14    0.00   0.0  0
 6Q9  CONST_22  N19  N18  C17  C14    0.00   0.0  0
 6Q9  CONST_23  N10  C11  C12  C13  180.00   0.0  0
 6Q9  CONST_24  N10  C11  C16  C15  180.00   0.0  0
 6Q9  CONST_25  N07  C08  C03  S02  180.00   0.0  0
 6Q9  CONST_26  N06  C04  C03  S02  180.00   0.0  0
 6Q9  CONST_27  C09  C08  C03  C04  180.00   0.0  0
 6Q9  CONST_28  C08  C03  C04  C05  180.00   0.0  0
 6Q9  CONST_29  N07  N06  C04  C05  180.00   0.0  0
 6Q9  CONST_30  C09  C08  N07  N06  180.00   0.0  0
 6Q9  CONST_31  H13  N18  N19  C13  180.00   0.0  0
 6Q9  CONST_32  H1   C15  C14  C13  180.00   0.0  0
 6Q9  CONST_33  H2   C17  C14  C13  180.00   0.0  0
 6Q9  CONST_34  H6   N06  C04  C03  180.00   0.0  0
 6Q9  CONST_35  H12  C16  C11  C12  180.00   0.0  0
 6Q9  CONST_36  H11  C12  C13  C14  180.00   0.0  0
 6Q9  Var_01    C08  C03  S02  O01   28.36  30.0  2
 6Q9  Var_02    C11  N10  S02  C03  -60.94  30.0  3
 6Q9  Var_03    H7   C09  C08  C03   57.94  30.0  2
 6Q9  Var_04    H3   C05  C04  C03   65.91  30.0  2

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
 6Q9  plan-1  S02  0.020
 6Q9  plan-1  C03  0.020
 6Q9  plan-1  C04  0.020
 6Q9  plan-1  C05  0.020
 6Q9  plan-1  N06  0.020
 6Q9  plan-1  N07  0.020
 6Q9  plan-1  C08  0.020
 6Q9  plan-1  C09  0.020
 6Q9  plan-1  H6   0.020
 6Q9  plan-2  C13  0.020
 6Q9  plan-2  C15  0.020
 6Q9  plan-2  C17  0.020
 6Q9  plan-2  C11  0.020
 6Q9  plan-2  C12  0.020
 6Q9  plan-2  C14  0.020
 6Q9  plan-2  C16  0.020
 6Q9  plan-2  N18  0.020
 6Q9  plan-2  N19  0.020
 6Q9  plan-2  H1   0.020
 6Q9  plan-2  H2   0.020
 6Q9  plan-2  H11  0.020
 6Q9  plan-2  H12  0.020
 6Q9  plan-2  H13  0.020
 6Q9  plan-2  N10  0.020
 6Q9  plan-3  S02  0.020
 6Q9  plan-3  C11  0.020
 6Q9  plan-3  H10  0.020
 6Q9  plan-3  N10  0.020

