# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 10:18:30 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1c(C)[nH]nc1C
#
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
 K2S  K2S  N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide  ligand  26  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K2S
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
 K2S  N1   N  NR15  0  -0.476   2.4870   0.5973   0.6430
 K2S  C4   C  CH3   0  -0.734   1.1391   2.5523  -0.0312
 K2S  C5   C  CR5   0   0.316   1.3813  -1.1494   0.2068
 K2S  C6   C  CH3   0  -0.737   1.0922  -2.6040   0.0782
 K2S  N    N  N     0  -0.526  -2.0960   0.0005   0.4182
 K2S  C    C  CH3   0  -0.544  -2.1183   1.2213   1.2140
 K2S  O    O  OS    0  -0.656  -1.1899   1.2257  -1.5593
 K2S  C1   C  CH3   0  -0.543  -2.1575  -1.2057   1.2337
 K2S  C2   C  CR5   0  -0.523   0.5926  -0.0283  -0.1628
 K2S  C3   C  CR5   0   0.479   1.3568   1.0929   0.1390
 K2S  N2   N  N     0  -0.279   2.5297  -0.7352   0.6946
 K2S  O1   O  OS    0  -0.655  -1.2085  -1.2812  -1.5346
 K2S  S    S  S     0   1.348  -1.0074  -0.0225  -0.8354
 K2S  H1   H  HNR5  0   0.427   3.2785   1.1319   0.9684
 K2S  H2   H  HCH3  0   0.267   0.2326   2.8833   0.4714
 K2S  H3   H  HCH3  0   0.264   1.9764   3.1122   0.3816
 K2S  H4   H  HCH3  0   0.273   1.0448   2.8089  -1.0848
 K2S  H5   H  HCH3  0   0.250   0.1791  -2.8892   0.5984
 K2S  H6   H  HCH3  0   0.257   0.9728  -2.8910  -0.9657
 K2S  H7   H  HCH3  0   0.253   1.9149  -3.1793   0.4980
 K2S  H8   H  HCH3  0   0.271  -3.0191   1.2044   1.8250
 K2S  H9   H  HCH3  0   0.233  -1.2552   1.3006   1.8843
 K2S  H10  H  HCH3  0   0.267  -2.1650   2.1012   0.5791
 K2S  H11  H  HCH3  0   0.270  -3.0642  -1.1556   1.8342
 K2S  H12  H  HCH3  0   0.267  -2.2201  -2.0946   0.6130
 K2S  H13  H  HCH3  0   0.233  -1.3041  -1.2967   1.9146

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
 K2S  C1  N    single    1.457  0.020  1.457
 K2S  C4  C3   single    1.485  0.020  1.485
 K2S  O   S    double    1.454  0.020  1.454
 K2S  N   C    single    1.457  0.020  1.457
 K2S  N   S    single    1.660  0.020  1.660
 K2S  C3  C2   aromatic  1.390  0.020  1.390
 K2S  C3  N1   aromatic  1.333  0.020  1.333
 K2S  S   C2   single    1.736  0.020  1.736
 K2S  S   O1   double    1.454  0.020  1.454
 K2S  C2  C5   aromatic  1.420  0.020  1.420
 K2S  N1  N2   aromatic  1.334  0.020  1.334
 K2S  C5  N2   aromatic  1.315  0.020  1.315
 K2S  C5  C6   single    1.489  0.020  1.489
 K2S  N1  H1   single    0.860  0.020  1.020
 K2S  C4  H2   single    0.970  0.020  1.090
 K2S  C4  H3   single    0.970  0.020  1.090
 K2S  C4  H4   single    0.970  0.020  1.090
 K2S  C6  H5   single    0.970  0.020  1.090
 K2S  C6  H6   single    0.970  0.020  1.090
 K2S  C6  H7   single    0.970  0.020  1.090
 K2S  C   H8   single    0.970  0.020  1.090
 K2S  C   H9   single    0.970  0.020  1.090
 K2S  C   H10  single    0.970  0.020  1.090
 K2S  C1  H11  single    0.970  0.020  1.090
 K2S  C1  H12  single    0.970  0.020  1.090
 K2S  C1  H13  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
 K2S  H1   N1  N2   119.44  3.000
 K2S  H1   N1  C3   126.16  3.000
 K2S  N2   N1  C3   114.40  3.000
 K2S  H4   C4  H3   108.21  3.000
 K2S  H4   C4  H2   107.65  3.000
 K2S  H3   C4  H2   108.01  3.000
 K2S  H4   C4  C3   110.81  3.000
 K2S  H3   C4  C3   110.44  3.000
 K2S  H2   C4  C3   111.60  3.000
 K2S  N2   C5  C2   109.46  3.000
 K2S  N2   C5  C6   120.64  3.000
 K2S  C2   C5  C6   129.88  3.000
 K2S  H7   C6  H6   108.26  3.000
 K2S  H7   C6  H5   108.13  3.000
 K2S  H6   C6  H5   107.27  3.000
 K2S  H7   C6  C5   109.66  3.000
 K2S  H6   C6  C5   111.19  3.000
 K2S  H5   C6  C5   112.19  3.000
 K2S  S    N   C1   116.02  3.000
 K2S  S    N   C    115.71  3.000
 K2S  C1   N   C    112.78  3.000
 K2S  H10  C   H9   109.44  3.000
 K2S  H10  C   H8   107.77  3.000
 K2S  H9   C   H8   108.04  3.000
 K2S  H10  C   N    111.10  3.000
 K2S  H9   C   N    112.49  3.000
 K2S  H8   C   N    107.82  3.000
 K2S  H13  C1  H12  109.40  3.000
 K2S  H13  C1  H11  108.04  3.000
 K2S  H12  C1  H11  107.76  3.000
 K2S  H13  C1  N    112.56  3.000
 K2S  H12  C1  N    111.11  3.000
 K2S  H11  C1  N    107.80  3.000
 K2S  S    C2  C3   126.03  3.000
 K2S  S    C2  C5   128.00  3.000
 K2S  C3   C2  C5   105.96  3.000
 K2S  C2   C3  C4   133.40  3.000
 K2S  C2   C3  N1   104.38  3.000
 K2S  C4   C3  N1   122.20  3.000
 K2S  C5   N2  N1   105.80  3.000
 K2S  O1   S   C2   108.12  3.000
 K2S  O1   S   O    119.10  3.000
 K2S  C2   S   O    108.15  3.000
 K2S  O1   S   N    106.52  3.000
 K2S  C2   S   N    108.17  3.000
 K2S  O    S   N    106.36  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
 K2S  CONST_01  C5   C2  C3  N1     0.00   0.0  0
 K2S  CONST_02  C2   C5  N2  N1     0.00   0.0  0
 K2S  CONST_03  C3   N1  N2  C5     0.00   0.0  0
 K2S  CONST_04  N2   N1  C3  C2     0.00   0.0  0
 K2S  CONST_05  N2   C5  C2  C3     0.00   0.0  0
 K2S  CONST_06  S    C2  C3  N1   180.00   0.0  0
 K2S  CONST_07  C6   C5  N2  N1   180.00   0.0  0
 K2S  CONST_08  C5   C2  C3  C4   180.00   0.0  0
 K2S  CONST_09  N2   N1  C3  C4   180.00   0.0  0
 K2S  CONST_10  C3   C2  C5  C6   180.00   0.0  0
 K2S  CONST_11  S    C2  C5  N2   180.00   0.0  0
 K2S  CONST_12  H1   N1  N2  C5   180.00   0.0  0
 K2S  Var_01    O    S   C2  C5  -156.22  30.0  2
 K2S  Var_02    H2   C4  C3  N1  -124.77  30.0  2
 K2S  Var_03    H5   C6  C5  C2   -57.97  30.0  2
 K2S  Var_04    C2   S   N   C     67.33  30.0  3
 K2S  Var_05    H11  C1  N   C     57.56  30.0  3
 K2S  Var_06    H8   C   N   C1   -56.82  30.0  3

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
 K2S  plan-1  N1  0.020
 K2S  plan-1  C4  0.020
 K2S  plan-1  C5  0.020
 K2S  plan-1  C6  0.020
 K2S  plan-1  C2  0.020
 K2S  plan-1  C3  0.020
 K2S  plan-1  N2  0.020
 K2S  plan-1  S   0.020
 K2S  plan-1  H1  0.020

