# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 00:00:54 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=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
 KR5  KR5  4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide  ligand  40  22  .  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_KR5
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
 KR5  O25  O  O     0  -0.413   3.1049  -1.9913   0.0909
 KR5  C22  C  C     0   0.591   3.3712  -0.8148   0.0807
 KR5  N27  N  NR5   0  -0.430   4.6959  -0.3864   0.0411
 KR5  C29  C  CR5   0   0.443   5.8414  -1.1515  -0.0230
 KR5  C33  C  CH3   0  -0.714   5.8993  -2.6349  -0.0677
 KR5  C30  C  CR15  0  -0.563   6.8687  -0.2572  -0.0455
 KR5  C31  C  CR5   0   0.319   6.2728   1.0313   0.0071
 KR5  C37  C  CH3   0  -0.734   6.9661   2.3469   0.0058
 KR5  N28  N  N     0  -0.301   4.9711   0.9373   0.0577
 KR5  C19  C  CH2   0  -0.625   2.3346   0.2746   0.1048
 KR5  C18  C  CH2   0  -0.244   0.9272  -0.2956   0.1122
 KR5  N17  N  NH1   0  -0.700  -0.0227   0.7901   0.1259
 KR5  C8   C  CR6   0   0.422  -1.3604   0.6180   0.0655
 KR5  C7   C  CR16  0  -0.355  -1.9454  -0.6638   0.0936
 KR5  C6   C  CR16  0  -0.203  -3.3143  -0.8115   0.0255
 KR5  C9   C  CR16  0  -0.343  -2.2132   1.7363  -0.0257
 KR5  C10  C  CR16  0  -0.222  -3.5787   1.5817  -0.0954
 KR5  C5   C  CR6   0  -0.262  -4.1384   0.3056  -0.0710
 KR5  S2   S  S     0   1.353  -5.8713   0.0915  -0.1861
 KR5  O3   O  OS    0  -0.662  -6.4605   1.3600  -0.6027
 KR5  O4   O  OS    0  -0.677  -6.1788  -1.0936  -0.9780
 KR5  N1   N  NC2   0  -0.887  -6.2695  -0.3141   1.3718
 KR5  H1   H  HCH3  0   0.259   5.3604  -3.0386  -0.9236
 KR5  H2   H  HCH3  0   0.254   6.9411  -2.9389  -0.1482
 KR5  H3   H  HCH3  0   0.259   5.4809  -3.0899   0.8293
 KR5  H4   H  HCR5  0   0.272   7.9204  -0.4890  -0.0952
 KR5  H5   H  HCH3  0   0.254   7.5724   2.4626  -0.8933
 KR5  H6   H  HCH3  0   0.252   6.2529   3.1676   0.0478
 KR5  H7   H  HCH3  0   0.254   7.6389   2.4315   0.8600
 KR5  H8   H  HCH2  0   0.298   2.4966   0.9076   0.9811
 KR5  H9   H  HCH2  0   0.295   2.4796   0.9256  -0.7612
 KR5  H10  H  HCH2  0   0.241   0.7750  -0.9311  -0.7665
 KR5  H11  H  HCH2  0   0.244   0.7863  -0.9320   0.9906
 KR5  H12  H  HNH1  0   0.399   0.3290   1.7275   0.0192
 KR5  H13  H  HCR6  0   0.280  -1.3273  -1.5482   0.1636
 KR5  H14  H  HCR6  0   0.278  -3.7346  -1.8089   0.0434
 KR5  H15  H  HCR6  0   0.269  -1.7875   2.7322  -0.0496
 KR5  H16  H  HCR6  0   0.276  -4.2061   2.4592  -0.1735
 KR5  H17  H  HNC2  0   0.409  -6.1610   0.4654   2.0128
 KR5  H18  H  HNC2  0   0.413  -7.2192  -0.6721   1.4250

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
 KR5  C37  C31  single    1.487  0.020  1.487
 KR5  N28  C31  aromatic  1.306  0.020  1.306
 KR5  N28  N27  aromatic  1.352  0.020  1.352
 KR5  C31  C30  aromatic  1.421  0.020  1.421
 KR5  C19  C18  single    1.519  0.020  1.519
 KR5  C19  C22  single    1.504  0.020  1.504
 KR5  C18  N17  single    1.443  0.020  1.443
 KR5  N27  C22  single    1.393  0.020  1.393
 KR5  N27  C29  aromatic  1.379  0.020  1.379
 KR5  C30  C29  aromatic  1.362  0.020  1.362
 KR5  C22  O25  double    1.206  0.020  1.206
 KR5  N17  C8   single    1.350  0.020  1.350
 KR5  C29  C33  single    1.485  0.020  1.485
 KR5  C8   C9   aromatic  1.409  0.020  1.409
 KR5  C8   C7   aromatic  1.409  0.020  1.409
 KR5  C9   C10  aromatic  1.376  0.020  1.376
 KR5  C7   C6   aromatic  1.378  0.020  1.378
 KR5  C10  C5   aromatic  1.394  0.020  1.394
 KR5  C6   C5   aromatic  1.391  0.020  1.391
 KR5  C5   S2   single    1.750  0.020  1.750
 KR5  N1   S2   single    1.658  0.020  1.658
 KR5  O3   S2   double    1.459  0.020  1.459
 KR5  S2   O4   double    1.458  0.020  1.458
 KR5  C33  H1   single    0.970  0.020  1.090
 KR5  C33  H2   single    0.970  0.020  1.090
 KR5  C33  H3   single    0.970  0.020  1.090
 KR5  C30  H4   single    0.930  0.020  1.080
 KR5  C37  H5   single    0.970  0.020  1.090
 KR5  C37  H6   single    0.970  0.020  1.090
 KR5  C37  H7   single    0.970  0.020  1.090
 KR5  C19  H8   single    0.970  0.020  1.090
 KR5  C19  H9   single    0.970  0.020  1.090
 KR5  C18  H10  single    0.970  0.020  1.090
 KR5  C18  H11  single    0.970  0.020  1.090
 KR5  N17  H12  single    0.860  0.020  1.020
 KR5  C7   H13  single    0.930  0.020  1.080
 KR5  C6   H14  single    0.930  0.020  1.080
 KR5  C9   H15  single    0.930  0.020  1.080
 KR5  C10  H16  single    0.930  0.020  1.080
 KR5  N1   H17  single    0.890  0.020  1.040
 KR5  N1   H18  single    0.890  0.020  1.040

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
 KR5  C19  C22  N27  115.67  3.000
 KR5  N27  C22  O25  120.68  3.000
 KR5  C19  C22  O25  123.65  3.000
 KR5  N28  N27  C29  112.00  3.000
 KR5  C29  N27  C22  128.37  3.000
 KR5  N28  N27  C22  119.63  3.000
 KR5  C30  C29  C33  128.74  3.000
 KR5  C33  C29  N27  126.01  3.000
 KR5  C30  C29  N27  105.25  3.000
 KR5  H3   C33  H2   108.18  3.000
 KR5  H3   C33  H1   107.59  3.000
 KR5  H2   C33  H1   108.18  3.000
 KR5  H3   C33  C29  112.17  3.000
 KR5  H2   C33  C29  108.58  3.000
 KR5  H1   C33  C29  112.00  3.000
 KR5  H4   C30  C31  127.30  3.000
 KR5  H4   C30  C29  126.53  3.000
 KR5  C31  C30  C29  106.17  3.000
 KR5  N28  C31  C37  121.90  3.000
 KR5  N28  C31  C30  110.74  3.000
 KR5  C37  C31  C30  127.36  3.000
 KR5  H7   C37  H6   108.39  3.000
 KR5  H7   C37  H5   107.13  3.000
 KR5  H6   C37  H5   108.43  3.000
 KR5  H7   C37  C31  110.83  3.000
 KR5  H6   C37  C31  111.20  3.000
 KR5  H5   C37  C31  110.72  3.000
 KR5  C31  N28  N27  105.84  3.000
 KR5  H9   C19  H8   105.70  3.000
 KR5  H9   C19  C18  110.52  3.000
 KR5  H8   C19  C18  110.54  3.000
 KR5  H9   C19  C22  109.11  3.000
 KR5  H8   C19  C22  109.28  3.000
 KR5  C18  C19  C22  111.53  3.000
 KR5  H11  C18  H10  106.79  3.000
 KR5  H11  C18  N17  110.21  3.000
 KR5  H10  C18  N17  110.66  3.000
 KR5  H11  C18  C19  109.99  3.000
 KR5  H10  C18  C19  110.04  3.000
 KR5  N17  C18  C19  109.13  3.000
 KR5  H12  N17  C8   117.39  3.000
 KR5  H12  N17  C18  118.01  3.000
 KR5  C8   N17  C18  123.78  3.000
 KR5  C9   C8   C7   118.15  3.000
 KR5  C7   C8   N17  121.76  3.000
 KR5  C9   C8   N17  120.09  3.000
 KR5  H13  C7   C6   118.90  3.000
 KR5  H13  C7   C8   120.53  3.000
 KR5  C6   C7   C8   120.58  3.000
 KR5  H14  C6   C5   120.72  3.000
 KR5  H14  C6   C7   118.91  3.000
 KR5  C5   C6   C7   120.37  3.000
 KR5  H15  C9   C10  119.49  3.000
 KR5  H15  C9   C8   119.54  3.000
 KR5  C10  C9   C8   120.97  3.000
 KR5  H16  C10  C5   120.74  3.000
 KR5  H16  C10  C9   119.22  3.000
 KR5  C5   C10  C9   120.04  3.000
 KR5  S2   C5   C10  120.57  3.000
 KR5  S2   C5   C6   119.53  3.000
 KR5  C10  C5   C6   119.90  3.000
 KR5  N1   S2   O4   105.12  3.000
 KR5  O4   S2   O3   117.79  3.000
 KR5  N1   S2   O3   112.57  3.000
 KR5  O4   S2   C5   110.12  3.000
 KR5  O3   S2   C5   108.19  3.000
 KR5  N1   S2   C5   101.89  3.000
 KR5  H18  N1   H17  109.72  3.000
 KR5  H18  N1   S2   111.08  3.000
 KR5  H17  N1   S2   112.32  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
 KR5  CONST_01  C30  C31  N28  N27     0.00   0.0  0
 KR5  CONST_02  C31  C30  C29  N27     0.00   0.0  0
 KR5  CONST_03  C31  N28  N27  C29     0.00   0.0  0
 KR5  CONST_04  N28  C31  C30  C29     0.00   0.0  0
 KR5  CONST_05  N28  N27  C29  C30     0.00   0.0  0
 KR5  CONST_06  C5   C10  C9   C8      0.00   0.0  0
 KR5  CONST_07  C5   C6   C7   C8      0.00   0.0  0
 KR5  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 KR5  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 KR5  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 KR5  CONST_11  C9   C10  C5   C6      0.00   0.0  0
 KR5  CONST_12  C31  N28  N27  C22   180.00   0.0  0
 KR5  CONST_13  C30  C29  N27  C22   180.00   0.0  0
 KR5  CONST_14  C37  C31  N28  N27   180.00   0.0  0
 KR5  CONST_15  C37  C31  C30  C29   180.00   0.0  0
 KR5  CONST_16  N28  N27  C29  C33   180.00   0.0  0
 KR5  CONST_17  C31  C30  C29  C33   180.00   0.0  0
 KR5  CONST_18  C10  C9   C8   N17   180.00   0.0  0
 KR5  CONST_19  C6   C7   C8   N17   180.00   0.0  0
 KR5  CONST_20  S2   C5   C6   C7    180.00   0.0  0
 KR5  CONST_21  S2   C5   C10  C9    180.00   0.0  0
 KR5  CONST_22  H4   C30  C29  N27   180.00   0.0  0
 KR5  CONST_23  H16  C10  C9   C8    180.00   0.0  0
 KR5  CONST_24  H14  C6   C7   C8    180.00   0.0  0
 KR5  CONST_25  H15  C9   C8   C7    180.00   0.0  0
 KR5  CONST_26  H13  C7   C8   C9    180.00   0.0  0
 KR5  CONST_27  N28  N27  C22  O25   180.00   0.0  0
 KR5  CONST_28  C29  N27  C22  O25     0.00   0.0  0
 KR5  CONST_29  C19  C22  N27  C29   180.00   0.0  0
 KR5  CONST_30  C19  C22  N27  N28     0.00   0.0  0
 KR5  CONST_31  C9   C8   N17  C18   180.00   0.0  0
 KR5  CONST_32  C7   C8   N17  C18     0.00   0.0  0
 KR5  CONST_33  H12  N17  C8   C7    180.00   0.0  0
 KR5  Var_01    N1   S2   C5   C6     74.97  30.0  2
 KR5  Var_02    H1   C33  C29  N27    58.75  30.0  2
 KR5  Var_03    H5   C37  C31  C30    59.07  30.0  2
 KR5  Var_04    C18  C19  C22  N27   178.57  30.0  1
 KR5  Var_05    C8   N17  C18  C19   176.44  30.0  3
 KR5  Var_06    H17  N1   S2   C5     69.33  30.0  3
 KR5  Var_07    N17  C18  C19  C22  -179.61  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
 KR5  plan-1  O25  0.020
 KR5  plan-1  C22  0.020
 KR5  plan-1  N27  0.020
 KR5  plan-1  C29  0.020
 KR5  plan-1  C33  0.020
 KR5  plan-1  C30  0.020
 KR5  plan-1  C31  0.020
 KR5  plan-1  C37  0.020
 KR5  plan-1  N28  0.020
 KR5  plan-1  C19  0.020
 KR5  plan-1  H4   0.020
 KR5  plan-2  N17  0.020
 KR5  plan-2  C8   0.020
 KR5  plan-2  C7   0.020
 KR5  plan-2  C6   0.020
 KR5  plan-2  C9   0.020
 KR5  plan-2  C10  0.020
 KR5  plan-2  C5   0.020
 KR5  plan-2  S2   0.020
 KR5  plan-2  H13  0.020
 KR5  plan-2  H14  0.020
 KR5  plan-2  H15  0.020
 KR5  plan-2  H16  0.020
 KR5  plan-3  C18  0.020
 KR5  plan-3  N17  0.020
 KR5  plan-3  C8   0.020
 KR5  plan-3  H12  0.020

