# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:21:44 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O
#
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
 K52  K52  ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide  ligand  52  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K52
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
 K52  C4   C  CR16  0  -0.308   2.5568   2.2214   0.4287
 K52  C5   C  CH3   0  -0.648   0.3037   3.3198  -2.2139
 K52  C7   C  CR16  0  -0.195   3.1350   0.1242  -1.3021
 K52  C8   C  CR16  0  -0.202   3.7144   1.4843   0.6137
 K52  C15  C  CR5   0   0.292  -4.3931  -0.1759   0.1734
 K52  C20  C  CR16  0  -0.237  -7.0513  -2.8368   0.2001
 K52  C21  C  CR16  0  -0.267  -6.5224  -3.7715  -0.6814
 K52  C22  C  CR16  0  -0.236  -5.2949  -3.5248  -1.2811
 K52  C28  C  C     0   0.552   4.1735  -2.5104   1.1877
 K52  C1   C  CR6   0   0.149   1.6857   1.9324  -0.6169
 K52  C2   C  CH1   0  -0.165   0.4300   2.7514  -0.8034
 K52  C3   C  CR16  0  -0.294   1.9885   0.8814  -1.4787
 K52  N6   N  NH1   0  -0.656  -0.7210   1.9360  -0.4443
 K52  C9   C  CR6   0  -0.221   3.9882   0.4366  -0.2548
 K52  O11  O  O     0  -0.479  -1.9821   3.6462   0.3292
 K52  C12  C  CR5   0   0.348  -2.9485   1.4888   0.2489
 K52  N13  N  NR5   0  -0.315  -4.0003   1.7093   1.0710
 K52  N14  N  N     0  -0.289  -4.8665   0.7152   1.0355
 K52  C16  C  CR15  0  -0.565  -3.1709   0.2682  -0.3535
 K52  C18  C  CR6   0   0.059  -5.1256  -1.4111  -0.1178
 K52  C19  C  CR16  0  -0.293  -6.3613  -1.6677   0.4801
 K52  C23  C  CR16  0  -0.334  -4.6028  -2.3557  -1.0013
 K52  S24  S  S     0   1.399   5.4760  -0.4851  -0.0262
 K52  O25  O  OS    0  -0.624   5.7383  -1.2615  -1.2191
 K52  O26  O  OS    0  -0.643   6.4999   0.3936   0.5075
 K52  N27  N  NC1   0  -0.792   5.1305  -1.5195   1.2439
 K52  O29  O  O     0  -0.430   3.5089  -2.6876   0.1932
 K52  C30  C  CH3   0  -0.779   4.0580  -3.3076   2.4532
 K52  H1   H  HCR6  0   0.274   2.3378   3.0379   1.1048
 K52  H2   H  HCH3  0   0.248  -0.5828   3.9493  -2.2864
 K52  H3   H  HCH3  0   0.243   1.1730   3.9315  -2.4551
 K52  H4   H  HCH3  0   0.232   0.2205   2.5315  -2.9623
 K52  H5   H  HCR6  0   0.287   3.3533  -0.6861  -1.9823
 K52  H6   H  HCR6  0   0.291   4.3850   1.7340   1.4252
 K52  H7   H  HCH3  0   0.261  -4.4788   3.7327   1.3726
 K52  H8   H  HCH3  0   0.266  -5.1208   2.5776   2.5539
 K52  H9   H  HCH3  0   0.259  -3.4092   3.0249   2.5944
 K52  H11  H  HCR6  0   0.258  -7.0627  -4.6834  -0.8998
 K52  H12  H  HCR6  0   0.259  -4.8710  -4.2442  -1.9697
 K52  H13  H  HCH1  0   0.278   0.4646   3.5845  -0.0996
 K52  H14  H  HCR6  0   0.274   1.3333   0.6429  -2.3074
 K52  H15  H  HNH1  0   0.416  -0.6720   0.9435  -0.6118
 K52  H16  H  HCR5  0   0.280  -2.5490  -0.2160  -1.0888
 K52  H17  H  HCR6  0   0.252  -6.7873  -0.9486   1.1672
 K52  H18  H  HCR6  0   0.248  -3.6460  -2.1845  -1.4782
 K52  H19  H  HNC1  0   0.448   5.6374  -1.3429   2.1035
 K52  H20  H  HCH3  0   0.276   3.2535  -4.0320   2.3667
 K52  H21  H  HCH3  0   0.282   4.9924  -3.8338   2.6525
 K52  H22  H  HCH3  0   0.279   3.8629  -2.6543   3.3043
 K52  C10  C  C     0   0.514  -1.8504   2.4616   0.0571
 K52  H10  H  HCR6  0   0.258  -8.0085  -3.0182   0.6714
 K52  C17  C  CH3   0  -0.512  -4.2602   2.8356   1.9456

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
 K52  O25  S24  double    1.447  0.020  1.447
 K52  C30  C28  single    1.500  0.020  1.500
 K52  N27  C28  single    1.379  0.020  1.379
 K52  N27  S24  single    1.674  0.020  1.674
 K52  C8   C4   aromatic  1.385  0.020  1.385
 K52  C8   C9   aromatic  1.388  0.020  1.388
 K52  C28  O29  double    1.209  0.020  1.209
 K52  S24  C9   single    1.765  0.020  1.765
 K52  S24  O26  double    1.451  0.020  1.451
 K52  C4   C1   aromatic  1.391  0.020  1.391
 K52  C9   C7   aromatic  1.387  0.020  1.387
 K52  O11  C10  double    1.223  0.020  1.223
 K52  C17  N13  single    1.449  0.020  1.449
 K52  C1   C2   single    1.511  0.020  1.511
 K52  C1   C3   aromatic  1.392  0.020  1.392
 K52  C7   C3   aromatic  1.385  0.020  1.385
 K52  C2   N6   single    1.456  0.020  1.456
 K52  C2   C5   single    1.526  0.020  1.526
 K52  C10  N6   single    1.343  0.020  1.343
 K52  C10  C12  single    1.479  0.020  1.479
 K52  N13  C12  aromatic  1.353  0.020  1.353
 K52  N13  N14  aromatic  1.319  0.020  1.319
 K52  C12  C16  aromatic  1.379  0.020  1.379
 K52  N14  C15  aromatic  1.327  0.020  1.327
 K52  C16  C15  aromatic  1.403  0.020  1.403
 K52  C15  C18  single    1.465  0.020  1.465
 K52  C18  C19  aromatic  1.396  0.020  1.396
 K52  C18  C23  aromatic  1.395  0.020  1.395
 K52  C19  C20  aromatic  1.386  0.020  1.386
 K52  C23  C22  aromatic  1.387  0.020  1.387
 K52  C20  C21  aromatic  1.389  0.020  1.389
 K52  C22  C21  aromatic  1.388  0.020  1.388
 K52  C4   H1   single    0.930  0.020  1.080
 K52  C5   H2   single    0.970  0.020  1.090
 K52  C5   H3   single    0.970  0.020  1.090
 K52  C5   H4   single    0.970  0.020  1.090
 K52  C7   H5   single    0.930  0.020  1.080
 K52  C8   H6   single    0.930  0.020  1.080
 K52  C17  H7   single    0.970  0.020  1.090
 K52  C17  H8   single    0.970  0.020  1.090
 K52  C17  H9   single    0.970  0.020  1.090
 K52  C20  H10  single    0.930  0.020  1.080
 K52  C21  H11  single    0.930  0.020  1.080
 K52  C22  H12  single    0.930  0.020  1.080
 K52  C2   H13  single    0.970  0.020  1.090
 K52  C3   H14  single    0.930  0.020  1.080
 K52  N6   H15  single    0.860  0.020  1.020
 K52  C16  H16  single    0.930  0.020  1.080
 K52  C19  H17  single    0.930  0.020  1.080
 K52  C23  H18  single    0.930  0.020  1.080
 K52  N27  H19  single    0.860  0.020  1.020
 K52  C30  H20  single    0.970  0.020  1.090
 K52  C30  H21  single    0.970  0.020  1.090
 K52  C30  H22  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
 K52  H1   C4   C1   119.96  3.000
 K52  H1   C4   C8   119.16  3.000
 K52  C1   C4   C8   120.88  3.000
 K52  H4   C5   H3   108.35  3.000
 K52  H4   C5   H2   108.06  3.000
 K52  H3   C5   H2   108.06  3.000
 K52  H4   C5   C2   111.81  3.000
 K52  H3   C5   C2   110.34  3.000
 K52  H2   C5   C2   110.12  3.000
 K52  H5   C7   C9   121.35  3.000
 K52  H5   C7   C3   119.80  3.000
 K52  C9   C7   C3   118.85  3.000
 K52  H6   C8   C9   121.41  3.000
 K52  H6   C8   C4   119.70  3.000
 K52  C9   C8   C4   118.89  3.000
 K52  C18  C15  C16  128.88  3.000
 K52  C18  C15  N14  121.12  3.000
 K52  C16  C15  N14  110.01  3.000
 K52  H10  C20  C19  119.59  3.000
 K52  H10  C20  C21  120.01  3.000
 K52  C19  C20  C21  120.40  3.000
 K52  H11  C21  C22  120.27  3.000
 K52  H11  C21  C20  120.32  3.000
 K52  C22  C21  C20  119.41  3.000
 K52  H12  C22  C23  119.55  3.000
 K52  H12  C22  C21  120.20  3.000
 K52  C23  C22  C21  120.26  3.000
 K52  C30  C28  O29  125.01  3.000
 K52  O29  C28  N27  121.35  3.000
 K52  C30  C28  N27  113.64  3.000
 K52  C3   C1   C2   120.90  3.000
 K52  C3   C1   C4   119.06  3.000
 K52  C2   C1   C4   120.03  3.000
 K52  H13  C2   N6   107.08  3.000
 K52  H13  C2   C1   107.94  3.000
 K52  N6   C2   C1   108.85  3.000
 K52  H13  C2   C5   108.33  3.000
 K52  N6   C2   C5   111.79  3.000
 K52  C1   C2   C5   112.63  3.000
 K52  H14  C3   C1   120.54  3.000
 K52  H14  C3   C7   118.55  3.000
 K52  C1   C3   C7   120.91  3.000
 K52  H15  N6   C2   118.18  3.000
 K52  H15  N6   C10  119.24  3.000
 K52  C2   N6   C10  122.54  3.000
 K52  S24  C9   C8   118.64  3.000
 K52  S24  C9   C7   119.93  3.000
 K52  C8   C9   C7   121.41  3.000
 K52  C16  C12  N13  106.51  3.000
 K52  C16  C12  C10  130.16  3.000
 K52  N13  C12  C10  123.27  3.000
 K52  N14  N13  C12  111.80  3.000
 K52  N14  N13  C17  118.95  3.000
 K52  C12  N13  C17  129.24  3.000
 K52  N13  N14  C15  106.82  3.000
 K52  H16  C16  C12  127.05  3.000
 K52  H16  C16  C15  128.07  3.000
 K52  C12  C16  C15  104.87  3.000
 K52  C23  C18  C19  118.57  3.000
 K52  C23  C18  C15  120.62  3.000
 K52  C19  C18  C15  120.81  3.000
 K52  H17  C19  C18  119.88  3.000
 K52  H17  C19  C20  119.52  3.000
 K52  C18  C19  C20  120.60  3.000
 K52  H18  C23  C18  120.21  3.000
 K52  H18  C23  C22  119.03  3.000
 K52  C18  C23  C22  120.76  3.000
 K52  N27  S24  O26  103.93  3.000
 K52  O26  S24  O25  120.01  3.000
 K52  N27  S24  O25  109.35  3.000
 K52  O26  S24  C9   109.04  3.000
 K52  N27  S24  C9   104.30  3.000
 K52  O25  S24  C9   109.04  3.000
 K52  H19  N27  S24  115.63  3.000
 K52  H19  N27  C28  120.47  3.000
 K52  S24  N27  C28  123.81  3.000
 K52  H22  C30  H21  107.44  3.000
 K52  H22  C30  H20  109.22  3.000
 K52  H21  C30  H20  109.11  3.000
 K52  H22  C30  C28  110.72  3.000
 K52  H21  C30  C28  110.15  3.000
 K52  H20  C30  C28  110.14  3.000
 K52  C12  C10  O11  121.89  3.000
 K52  C12  C10  N6   114.54  3.000
 K52  O11  C10  N6   123.57  3.000
 K52  H9   C17  H8   109.13  3.000
 K52  H9   C17  H7   109.19  3.000
 K52  H8   C17  H7   109.41  3.000
 K52  H9   C17  N13  110.80  3.000
 K52  H8   C17  N13  107.20  3.000
 K52  H7   C17  N13  111.06  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
 K52  CONST_01  C7   C9   C8   C4     0.00   0.0  0
 K52  CONST_02  C7   C3   C1   C4     0.00   0.0  0
 K52  CONST_03  C3   C1   C4   C8     0.00   0.0  0
 K52  CONST_04  C3   C7   C9   C8     0.00   0.0  0
 K52  CONST_05  C12  N13  N14  C15    0.00   0.0  0
 K52  CONST_06  N13  C12  C16  C15    0.00   0.0  0
 K52  CONST_07  C20  C19  C18  C15  180.00   0.0  0
 K52  CONST_08  C22  C23  C18  C15  180.00   0.0  0
 K52  CONST_09  C23  C18  C19  C20    0.00   0.0  0
 K52  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 K52  CONST_11  C18  C19  C20  C21    0.00   0.0  0
 K52  CONST_12  C18  C23  C22  C21    0.00   0.0  0
 K52  CONST_13  C19  C18  C23  C22    0.00   0.0  0
 K52  CONST_14  C19  C20  C21  C22    0.00   0.0  0
 K52  CONST_15  C9   C8   C4   C1     0.00   0.0  0
 K52  CONST_16  C9   C7   C3   C1     0.00   0.0  0
 K52  CONST_17  N14  C15  C16  C12    0.00   0.0  0
 K52  CONST_18  C18  C15  C16  C12  180.00   0.0  0
 K52  CONST_19  C16  C15  N14  N13    0.00   0.0  0
 K52  CONST_20  C18  C15  N14  N13  180.00   0.0  0
 K52  CONST_21  C16  C12  N13  N14    0.00   0.0  0
 K52  CONST_22  C19  C18  C15  N14    0.00   0.0  0
 K52  CONST_23  C23  C18  C15  N14  180.00   0.0  0
 K52  CONST_24  C19  C18  C15  C16  180.00   0.0  0
 K52  CONST_25  C23  C18  C15  C16    0.00   0.0  0
 K52  CONST_26  S24  C9   C8   C4   180.00   0.0  0
 K52  CONST_27  C2   C1   C3   C7   180.00   0.0  0
 K52  CONST_28  C2   C1   C4   C8   180.00   0.0  0
 K52  CONST_29  N14  N13  C12  C10  180.00   0.0  0
 K52  CONST_30  C15  C16  C12  C10  180.00   0.0  0
 K52  CONST_31  C17  N13  N14  C15  180.00   0.0  0
 K52  CONST_32  C16  C12  N13  C17  180.00   0.0  0
 K52  CONST_33  S24  C9   C7   C3   180.00   0.0  0
 K52  CONST_34  H14  C3   C1   C4   180.00   0.0  0
 K52  CONST_35  H6   C8   C9   C7   180.00   0.0  0
 K52  CONST_36  H5   C7   C9   C8   180.00   0.0  0
 K52  CONST_37  H17  C19  C18  C15    0.00   0.0  0
 K52  CONST_38  H18  C23  C18  C15    0.00   0.0  0
 K52  CONST_39  H12  C22  C21  C20  180.00   0.0  0
 K52  CONST_40  H10  C20  C21  C22  180.00   0.0  0
 K52  CONST_41  H1   C4   C1   C3   180.00   0.0  0
 K52  CONST_42  H16  C16  C12  N13  180.00   0.0  0
 K52  CONST_43  H11  C21  C20  C19  180.00   0.0  0
 K52  CONST_44  C12  C10  N6   C2   180.00   0.0  0
 K52  CONST_45  H15  N6   C10  C12    0.00   0.0  0
 K52  CONST_46  O11  C10  N6   C2     0.00   0.0  0
 K52  CONST_47  C30  C28  N27  S24  180.00   0.0  0
 K52  CONST_48  O29  C28  N27  S24    0.00   0.0  0
 K52  CONST_49  H19  N27  C28  O29  180.00   0.0  0
 K52  Var_01    O25  S24  C9   C7    14.09  30.0  1
 K52  Var_02    N13  C12  C10  N6   160.43  30.0  2
 K52  Var_03    H7   C17  N13  C12   69.19  30.0  2
 K52  Var_04    C9   S24  N27  C28   64.04  30.0  3
 K52  Var_05    H20  C30  C28  N27  176.83  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
 K52  chir_01  C2  C1  N6  C5  positiv

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
 K52  plan-1  C15  0.020
 K52  plan-1  C12  0.020
 K52  plan-1  N13  0.020
 K52  plan-1  N14  0.020
 K52  plan-1  C16  0.020
 K52  plan-1  C18  0.020
 K52  plan-1  H16  0.020
 K52  plan-1  C10  0.020
 K52  plan-1  C17  0.020
 K52  plan-2  C4   0.020
 K52  plan-2  C7   0.020
 K52  plan-2  C8   0.020
 K52  plan-2  C1   0.020
 K52  plan-2  C2   0.020
 K52  plan-2  C3   0.020
 K52  plan-2  C9   0.020
 K52  plan-2  S24  0.020
 K52  plan-2  H1   0.020
 K52  plan-2  H5   0.020
 K52  plan-2  H6   0.020
 K52  plan-2  H14  0.020
 K52  plan-3  C15  0.020
 K52  plan-3  C20  0.020
 K52  plan-3  C21  0.020
 K52  plan-3  C22  0.020
 K52  plan-3  C18  0.020
 K52  plan-3  C19  0.020
 K52  plan-3  C23  0.020
 K52  plan-3  H11  0.020
 K52  plan-3  H12  0.020
 K52  plan-3  H17  0.020
 K52  plan-3  H18  0.020
 K52  plan-3  H10  0.020
 K52  plan-4  C28  0.020
 K52  plan-4  S24  0.020
 K52  plan-4  N27  0.020
 K52  plan-4  O29  0.020
 K52  plan-4  C30  0.020
 K52  plan-4  H19  0.020
 K52  plan-5  C2   0.020
 K52  plan-5  N6   0.020
 K52  plan-5  O11  0.020
 K52  plan-5  C12  0.020
 K52  plan-5  H15  0.020
 K52  plan-5  C10  0.020

