# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:27:22 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2
#
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
 WSJ  WSJ  N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide  ligand  34  19  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WSJ
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
 WSJ  N1   N  NR5   0  -0.335  -0.7819   9.5741   -7.2166
 WSJ  N3   N  NC1   0  -0.816  -0.2151  12.3367   -5.0244
 WSJ  C4   C  CR5   0   0.557   0.5957  11.3769   -7.2079
 WSJ  C5   C  CR6   0   0.302   0.9809   9.6009   -8.8726
 WSJ  C6   C  CR16  0  -0.286   1.3436  10.2590  -10.0413
 WSJ  C7   C  CR16  0  -0.257   2.1681   9.6218  -10.9572
 WSJ  C8   C  CR16  0  -0.252   2.6099   8.3266  -10.7217
 WSJ  C10  C  CR16  0  -0.267   1.4292   8.3078   -8.6232
 WSJ  C1   C  CH3   0  -0.737  -2.2019   9.9335   -5.2141
 WSJ  C2   C  CR5   0   0.487  -1.0921  10.3073   -6.1205
 WSJ  C3   C  CH3   0  -0.547  -1.7703   8.8194   -7.9650
 WSJ  N2   N  NR5   0  -0.443   0.1689  10.2758   -7.9367
 WSJ  O1   O  O     0  -0.496   1.5202  12.1126   -7.5255
 WSJ  C9   C  CR16  0  -0.257   2.2327   7.6707   -9.5572
 WSJ  C11  C  CR5   0  -0.122  -0.2594  11.3871   -6.0520
 WSJ  S1   S  S     0   1.320   0.7375  12.0491   -3.6938
 WSJ  C12  C  CH3   0  -0.792   2.4281  12.0610   -4.2435
 WSJ  O2   O  OS    0  -0.661   0.4224  10.7054   -3.2373
 WSJ  O3   O  OS    0  -0.671   0.5297  13.1820   -2.8061
 WSJ  H1   H  HNC1  0   0.417  -0.2108  13.3095   -5.3118
 WSJ  H2   H  HCR6  0   0.269   0.9744  11.2556  -10.2400
 WSJ  H3   H  HCR6  0   0.264   2.4539  10.1364  -11.8651
 WSJ  H4   H  HCR6  0   0.263   3.2432   7.8292  -11.4441
 WSJ  H5   H  HCR6  0   0.277   1.1536   7.8039   -7.7053
 WSJ  H6   H  HCH3  0   0.271  -2.2499  10.6320   -4.3840
 WSJ  H7   H  HCH3  0   0.271  -3.1595   9.9531   -5.7356
 WSJ  H8   H  HCH3  0   0.275  -2.0611   8.9300   -4.8125
 WSJ  H9   H  HCH3  0   0.280  -2.3621   8.2398   -7.2632
 WSJ  H10  H  HCH3  0   0.262  -2.4249   9.4758   -8.5403
 WSJ  H11  H  HCH3  0   0.273  -1.2785   8.1215   -8.6375
 WSJ  H12  H  HCR6  0   0.265   2.5745   6.6624   -9.3652
 WSJ  H13  H  HCH3  0   0.303   3.0553  11.8524   -3.3783
 WSJ  H14  H  HCH3  0   0.289   2.5737  11.2909   -4.9965
 WSJ  H15  H  HCH3  0   0.293   2.6649  13.0399   -4.6515

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
 WSJ  C7   C8   aromatic  1.389  0.020  1.389
 WSJ  C7   C6   aromatic  1.387  0.020  1.387
 WSJ  C8   C9   aromatic  1.389  0.020  1.389
 WSJ  C6   C5   aromatic  1.389  0.020  1.389
 WSJ  C9   C10  aromatic  1.387  0.020  1.387
 WSJ  C5   C10  aromatic  1.391  0.020  1.391
 WSJ  C5   N2   single    1.411  0.020  1.411
 WSJ  N2   N1   single    1.384  0.020  1.384
 WSJ  N2   C4   single    1.388  0.020  1.388
 WSJ  C3   N1   single    1.451  0.020  1.451
 WSJ  O1   C4   double    1.223  0.020  1.223
 WSJ  N1   C2   single    1.355  0.020  1.355
 WSJ  C4   C11  single    1.438  0.020  1.438
 WSJ  C2   C11  double    1.365  0.020  1.365
 WSJ  C2   C1   single    1.481  0.020  1.481
 WSJ  C11  N3   single    1.400  0.020  1.400
 WSJ  N3   S1   single    1.662  0.020  1.662
 WSJ  C12  S1   single    1.778  0.020  1.778
 WSJ  S1   O2   double    1.454  0.020  1.454
 WSJ  S1   O3   double    1.454  0.020  1.454
 WSJ  N3   H1   single    0.890  0.020  1.040
 WSJ  C6   H2   single    0.930  0.020  1.080
 WSJ  C7   H3   single    0.930  0.020  1.080
 WSJ  C8   H4   single    0.930  0.020  1.080
 WSJ  C10  H5   single    0.930  0.020  1.080
 WSJ  C1   H6   single    0.970  0.020  1.090
 WSJ  C1   H7   single    0.970  0.020  1.090
 WSJ  C1   H8   single    0.970  0.020  1.090
 WSJ  C3   H9   single    0.970  0.020  1.090
 WSJ  C3   H10  single    0.970  0.020  1.090
 WSJ  C3   H11  single    0.970  0.020  1.090
 WSJ  C9   H12  single    0.930  0.020  1.080
 WSJ  C12  H13  single    0.970  0.020  1.090
 WSJ  C12  H14  single    0.970  0.020  1.090
 WSJ  C12  H15  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
 WSJ  N2   N1   C3   117.60  3.000
 WSJ  C3   N1   C2   122.86  3.000
 WSJ  N2   N1   C2   107.70  3.000
 WSJ  H1   N3   S1   112.98  3.000
 WSJ  H1   N3   C11  116.28  3.000
 WSJ  S1   N3   C11  119.25  3.000
 WSJ  C11  C4   O1   130.83  3.000
 WSJ  C11  C4   N2   104.18  3.000
 WSJ  O1   C4   N2   124.97  3.000
 WSJ  N2   C5   C10  120.74  3.000
 WSJ  N2   C5   C6   118.79  3.000
 WSJ  C10  C5   C6   120.46  3.000
 WSJ  H2   C6   C7   120.33  3.000
 WSJ  H2   C6   C5   120.14  3.000
 WSJ  C7   C6   C5   119.53  3.000
 WSJ  H3   C7   C8   120.12  3.000
 WSJ  H3   C7   C6   119.50  3.000
 WSJ  C8   C7   C6   120.37  3.000
 WSJ  H4   C8   C9   120.12  3.000
 WSJ  H4   C8   C7   120.12  3.000
 WSJ  C9   C8   C7   119.76  3.000
 WSJ  H5   C10  C9   120.31  3.000
 WSJ  H5   C10  C5   120.17  3.000
 WSJ  C9   C10  C5   119.53  3.000
 WSJ  H8   C1   H7   107.83  3.000
 WSJ  H8   C1   H6   108.44  3.000
 WSJ  H7   C1   H6   108.37  3.000
 WSJ  H8   C1   C2   111.17  3.000
 WSJ  H7   C1   C2   111.15  3.000
 WSJ  H6   C1   C2   109.80  3.000
 WSJ  C11  C2   C1   128.75  3.000
 WSJ  C1   C2   N1   122.02  3.000
 WSJ  C11  C2   N1   109.21  3.000
 WSJ  H11  C3   H10  109.36  3.000
 WSJ  H11  C3   H9   107.69  3.000
 WSJ  H10  C3   H9   109.57  3.000
 WSJ  H11  C3   N1   110.17  3.000
 WSJ  H10  C3   N1   111.57  3.000
 WSJ  H9   C3   N1   108.39  3.000
 WSJ  C5   N2   C4   123.43  3.000
 WSJ  C4   N2   N1   109.90  3.000
 WSJ  C5   N2   N1   119.87  3.000
 WSJ  H12  C9   C10  119.45  3.000
 WSJ  H12  C9   C8   120.21  3.000
 WSJ  C10  C9   C8   120.34  3.000
 WSJ  C2   C11  C4   108.47  3.000
 WSJ  C2   C11  N3   126.35  3.000
 WSJ  C4   C11  N3   125.18  3.000
 WSJ  O3   S1   O2   119.83  3.000
 WSJ  O3   S1   C12  108.63  3.000
 WSJ  O2   S1   C12  108.02  3.000
 WSJ  O3   S1   N3   105.79  3.000
 WSJ  O2   S1   N3   106.69  3.000
 WSJ  C12  S1   N3   107.25  3.000
 WSJ  H15  C12  H14  110.43  3.000
 WSJ  H15  C12  H13  110.21  3.000
 WSJ  H14  C12  H13  109.73  3.000
 WSJ  H15  C12  S1   109.23  3.000
 WSJ  H14  C12  S1   109.69  3.000
 WSJ  H13  C12  S1   107.51  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
 WSJ  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 WSJ  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 WSJ  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 WSJ  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 WSJ  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 WSJ  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 WSJ  CONST_07  N2   C5   C6   C7    180.00   0.0  0
 WSJ  CONST_08  C9   C10  C5   N2    180.00   0.0  0
 WSJ  CONST_09  C11  C4   N2   N1      0.00   0.0  0
 WSJ  CONST_11  O1   C4   N2   N1    180.00   0.0  0
 WSJ  CONST_13  H3   C7   C6   C5    180.00   0.0  0
 WSJ  CONST_14  H12  C9   C10  C5    180.00   0.0  0
 WSJ  CONST_15  H4   C8   C7   C6    180.00   0.0  0
 WSJ  CONST_16  H5   C10  C5   C6    180.00   0.0  0
 WSJ  CONST_17  H2   C6   C7   C8    180.00   0.0  0
 WSJ  Var_01    C6   C5   N2   N1    144.33  30.0  2
 WSJ  Var_02    S1   N3   C11  C4    -91.62  30.0  2
 WSJ  Var_03    H6   C1   C2   N1    177.80  30.0  3
 WSJ  Var_04    H9   C3   N1   C2    -48.31  30.0  3
 WSJ  Var_05    C12  S1   N3   C11    66.13  30.0  3
 WSJ  Var_06    H13  C12  S1   N3   -178.85  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
 WSJ  plan-1  N1   0.020
 WSJ  plan-1  N3   0.020
 WSJ  plan-1  C4   0.020
 WSJ  plan-1  C5   0.020
 WSJ  plan-1  C1   0.020
 WSJ  plan-1  C2   0.020
 WSJ  plan-1  C3   0.020
 WSJ  plan-1  N2   0.020
 WSJ  plan-1  O1   0.020
 WSJ  plan-1  C11  0.020
 WSJ  plan-2  C5   0.020
 WSJ  plan-2  C6   0.020
 WSJ  plan-2  C7   0.020
 WSJ  plan-2  C8   0.020
 WSJ  plan-2  C10  0.020
 WSJ  plan-2  N2   0.020
 WSJ  plan-2  C9   0.020
 WSJ  plan-2  H2   0.020
 WSJ  plan-2  H3   0.020
 WSJ  plan-2  H4   0.020
 WSJ  plan-2  H5   0.020
 WSJ  plan-2  H12  0.020

