# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:47:11 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1
#
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
 9Y7  9Y7  '2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid'  ligand  47  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9Y7
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
 9Y7  C10  C  CR5   0  -0.241   0.5484   0.1575   1.7606
 9Y7  C11  C  CR5   0   0.602   1.7253   0.8409   1.9127
 9Y7  C18  C  CR16  0  -0.388  -1.9023  -3.2534   0.1018
 9Y7  C19  C  CR6   0   0.390  -1.8049  -3.4304  -1.2613
 9Y7  C22  C  CR16  0  -0.446  -0.0028  -1.8484  -1.3691
 9Y7  C26  C  CR5   0   0.214   5.8828   0.7935  -0.1620
 9Y7  C27  C  CR15  0  -0.494   6.1029   1.7530   0.7745
 9Y7  C29  C  C     0   0.499   6.9198   0.3638  -1.1205
 9Y7  N01  N  NC2   0  -0.886  -5.2334   0.6113  -2.2272
 9Y7  O03  O  OS    0  -0.669  -5.5809   2.8704  -1.2657
 9Y7  O04  O  OS    0  -0.653  -6.7595   0.9634  -0.1595
 9Y7  C05  C  CR6   0  -0.225  -4.1675   1.1338   0.1342
 9Y7  C06  C  CR16  0  -0.218  -4.2814   0.3235   1.2518
 9Y7  C07  C  CR16  0  -0.302  -3.1533   0.0767   2.0196
 9Y7  C08  C  CR6   0   0.146  -1.9231   0.6283   1.6832
 9Y7  C09  C  CH2   0  -0.605  -0.7112   0.3560   2.5395
 9Y7  O12  O  OH1   0  -0.605   2.1339   1.7942   2.7339
 9Y7  N13  N  NR5   0  -0.429   2.5960   0.3890   0.9691
 9Y7  N14  N  N     0  -0.311   2.0346  -0.5624   0.1981
 9Y7  C15  C  CR5   0   0.312   0.8158  -0.7085   0.6628
 9Y7  C16  C  CR6   0   0.056  -0.0952  -1.6524   0.0096
 9Y7  C17  C  CR16  0  -0.288  -1.0452  -2.3654   0.7344
 9Y7  C21  C  CR6   0   0.419  -0.8557  -2.7315  -1.9895
 9Y7  F23  F  F     0  -0.305  -0.7828  -2.9200  -3.3111
 9Y7  C24  C  CR5   0   0.291   3.9087   0.7692   0.7545
 9Y7  N25  N  N     0  -0.395   4.6351   0.2412  -0.1662
 9Y7  S28  S  S2    0   0.288   4.6938   1.9932   1.7070
 9Y7  O30  O  O     0  -0.433   8.0336   0.8284  -1.1359
 9Y7  O31  O  OH1   0  -0.583   6.4892  -0.5736  -1.9455
 9Y7  C32  C  CR16  0  -0.267  -1.8356   1.4458   0.5576
 9Y7  C33  C  CR16  0  -0.198  -2.9498   1.7037  -0.2182
 9Y7  H1   H  HCR6  0   0.295  -2.6404  -3.8072   0.6663
 9Y7  H2   H  HCR6  0   0.287   0.7216  -1.3038  -1.9603
 9Y7  H3   H  HCR5  0   0.327   7.0009   2.3205   0.9612
 9Y7  H4   H  HNC2  0   0.419  -5.7982   0.9198  -3.0135
 9Y7  H5   H  HNC2  0   0.413  -5.3364  -0.3899  -2.0969
 9Y7  H6   H  HCR6  0   0.281  -5.2284  -0.1195   1.5270
 9Y7  H7   H  HCR6  0   0.266  -3.2372  -0.5652   2.8880
 9Y7  H8   H  HCH2  0   0.285  -0.9085  -0.4992   3.1908
 9Y7  H9   H  HCH2  0   0.282  -0.5874   1.2011   3.2252
 9Y7  H11  H  HCR6  0   0.271  -1.1139  -2.2547   1.8070
 9Y7  H12  H  HOH1  0   0.491   7.1990  -0.8228  -2.5565
 9Y7  H13  H  HCR6  0   0.264  -0.8850   1.8816   0.2767
 9Y7  H14  H  HCR6  0   0.282  -2.8640   2.3398  -1.0892
 9Y7  H15  H  HOH1  0   0.506   1.4464   2.0401   3.3664
 9Y7  F20  F  F     0  -0.303  -2.6212  -4.2744  -1.8984
 9Y7  S02  S  S     0   1.359  -5.5875   1.4716  -0.8607

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
 9Y7  O03  S02  double    1.456  0.020  1.456
 9Y7  N01  S02  single    1.653  0.020  1.653
 9Y7  S02  O04  double    1.457  0.020  1.457
 9Y7  S02  C05  single    1.766  0.020  1.766
 9Y7  C06  C05  aromatic  1.385  0.020  1.385
 9Y7  C06  C07  aromatic  1.387  0.020  1.387
 9Y7  O30  C29  double    1.207  0.020  1.207
 9Y7  C05  C33  aromatic  1.390  0.020  1.390
 9Y7  O31  C29  single    1.321  0.020  1.321
 9Y7  C29  C26  single    1.476  0.020  1.476
 9Y7  C26  C27  aromatic  1.359  0.020  1.359
 9Y7  C26  N25  aromatic  1.364  0.020  1.364
 9Y7  C07  C08  aromatic  1.389  0.020  1.389
 9Y7  C27  S28  aromatic  1.707  0.020  1.707
 9Y7  N25  C24  aromatic  1.286  0.020  1.286
 9Y7  C24  S28  aromatic  1.738  0.020  1.738
 9Y7  C24  N13  single    1.383  0.020  1.383
 9Y7  C33  C32  aromatic  1.382  0.020  1.382
 9Y7  N13  N14  aromatic  1.347  0.020  1.347
 9Y7  N13  C11  aromatic  1.361  0.020  1.361
 9Y7  N14  C15  aromatic  1.313  0.020  1.313
 9Y7  F23  C21  single    1.337  0.020  1.337
 9Y7  C08  C32  aromatic  1.394  0.020  1.394
 9Y7  C08  C09  single    1.509  0.020  1.509
 9Y7  C22  C21  aromatic  1.376  0.020  1.376
 9Y7  C22  C16  aromatic  1.396  0.020  1.396
 9Y7  C11  O12  single    1.323  0.020  1.323
 9Y7  C11  C10  aromatic  1.369  0.020  1.369
 9Y7  C15  C10  aromatic  1.424  0.020  1.424
 9Y7  C15  C16  single    1.465  0.020  1.465
 9Y7  C21  C19  aromatic  1.386  0.020  1.386
 9Y7  C10  C09  single    1.494  0.020  1.494
 9Y7  C16  C17  aromatic  1.391  0.020  1.391
 9Y7  C19  F20  single    1.336  0.020  1.336
 9Y7  C19  C18  aromatic  1.378  0.020  1.378
 9Y7  C17  C18  aromatic  1.387  0.020  1.387
 9Y7  C18  H1   single    0.930  0.020  1.080
 9Y7  C22  H2   single    0.930  0.020  1.080
 9Y7  C27  H3   single    0.930  0.020  1.080
 9Y7  N01  H4   single    0.890  0.020  1.040
 9Y7  N01  H5   single    0.890  0.020  1.040
 9Y7  C06  H6   single    0.930  0.020  1.080
 9Y7  C07  H7   single    0.930  0.020  1.080
 9Y7  C09  H8   single    0.970  0.020  1.090
 9Y7  C09  H9   single    0.970  0.020  1.090
 9Y7  C17  H11  single    0.930  0.020  1.080
 9Y7  O31  H12  single    0.850  0.020  0.980
 9Y7  C32  H13  single    0.930  0.020  1.080
 9Y7  C33  H14  single    0.930  0.020  1.080
 9Y7  O12  H15  single    0.850  0.020  0.980

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
 9Y7  C15  C10  C09  129.87  3.000
 9Y7  C09  C10  C11  126.89  3.000
 9Y7  C15  C10  C11  103.17  3.000
 9Y7  N13  C11  O12  118.17  3.000
 9Y7  O12  C11  C10  133.95  3.000
 9Y7  N13  C11  C10  107.88  3.000
 9Y7  H1   C18  C17  120.76  3.000
 9Y7  H1   C18  C19  119.91  3.000
 9Y7  C17  C18  C19  119.33  3.000
 9Y7  C21  C19  F20  119.12  3.000
 9Y7  F20  C19  C18  120.65  3.000
 9Y7  C21  C19  C18  120.23  3.000
 9Y7  H2   C22  C21  119.46  3.000
 9Y7  H2   C22  C16  120.89  3.000
 9Y7  C21  C22  C16  119.64  3.000
 9Y7  N25  C26  C29  121.50  3.000
 9Y7  N25  C26  C27  115.86  3.000
 9Y7  C29  C26  C27  122.64  3.000
 9Y7  H3   C27  S28  121.24  3.000
 9Y7  H3   C27  C26  128.74  3.000
 9Y7  S28  C27  C26  110.01  3.000
 9Y7  O31  C29  O30  124.47  3.000
 9Y7  O31  C29  C26  112.53  3.000
 9Y7  O30  C29  C26  123.00  3.000
 9Y7  H5   N01  H4   110.03  3.000
 9Y7  H5   N01  S02  112.68  3.000
 9Y7  H4   N01  S02  111.26  3.000
 9Y7  C33  C05  C06  121.09  3.000
 9Y7  C33  C05  S02  118.89  3.000
 9Y7  C06  C05  S02  120.02  3.000
 9Y7  H6   C06  C07  119.92  3.000
 9Y7  H6   C06  C05  121.14  3.000
 9Y7  C07  C06  C05  118.95  3.000
 9Y7  H7   C07  C08  119.87  3.000
 9Y7  H7   C07  C06  119.10  3.000
 9Y7  C08  C07  C06  121.03  3.000
 9Y7  C32  C08  C09  120.91  3.000
 9Y7  C09  C08  C07  120.14  3.000
 9Y7  C32  C08  C07  118.94  3.000
 9Y7  H9   C09  H8   104.54  3.000
 9Y7  H9   C09  C08  107.87  3.000
 9Y7  H8   C09  C08  109.54  3.000
 9Y7  H9   C09  C10  109.48  3.000
 9Y7  H8   C09  C10  111.03  3.000
 9Y7  C08  C09  C10  113.91  3.000
 9Y7  H15  O12  C11  111.72  3.000
 9Y7  C24  N13  N14  120.05  3.000
 9Y7  N14  N13  C11  111.39  3.000
 9Y7  C24  N13  C11  128.56  3.000
 9Y7  C15  N14  N13  105.24  3.000
 9Y7  C16  C15  N14  119.42  3.000
 9Y7  C16  C15  C10  128.23  3.000
 9Y7  N14  C15  C10  112.32  3.000
 9Y7  C17  C16  C15  121.49  3.000
 9Y7  C17  C16  C22  119.20  3.000
 9Y7  C15  C16  C22  119.31  3.000
 9Y7  H11  C17  C16  120.53  3.000
 9Y7  H11  C17  C18  118.63  3.000
 9Y7  C16  C17  C18  120.83  3.000
 9Y7  F23  C21  C22  120.17  3.000
 9Y7  C22  C21  C19  120.77  3.000
 9Y7  F23  C21  C19  119.06  3.000
 9Y7  S28  C24  N25  115.23  3.000
 9Y7  S28  C24  N13  122.48  3.000
 9Y7  N25  C24  N13  122.29  3.000
 9Y7  C24  N25  C26  110.37  3.000
 9Y7  C24  S28  C27   88.53  3.000
 9Y7  H12  O31  C29  109.73  3.000
 9Y7  H13  C32  C33  119.15  3.000
 9Y7  H13  C32  C08  120.04  3.000
 9Y7  C33  C32  C08  120.81  3.000
 9Y7  H14  C33  C32  119.85  3.000
 9Y7  H14  C33  C05  120.97  3.000
 9Y7  C32  C33  C05  119.18  3.000
 9Y7  C05  S02  O04  107.99  3.000
 9Y7  C05  S02  O03  109.68  3.000
 9Y7  O04  S02  O03  118.19  3.000
 9Y7  C05  S02  N01  101.18  3.000
 9Y7  O04  S02  N01  112.86  3.000
 9Y7  O03  S02  N01  105.61  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
 9Y7  CONST_01  C24  N13  C11  C10   180.00   0.0  0
 9Y7  CONST_02  N14  N13  C11  C10     0.00   0.0  0
 9Y7  CONST_03  N13  N14  C15  C10     0.00   0.0  0
 9Y7  CONST_06  N25  C24  N13  C11   180.00   0.0  0
 9Y7  CONST_07  S28  C24  N13  C11     0.00   0.0  0
 9Y7  CONST_08  C15  N14  N13  C11     0.00   0.0  0
 9Y7  CONST_09  N14  C15  C10  C11     0.00   0.0  0
 9Y7  CONST_10  C16  C15  C10  C11   180.00   0.0  0
 9Y7  CONST_11  C22  C21  C19  C18     0.00   0.0  0
 9Y7  CONST_12  C22  C16  C17  C18     0.00   0.0  0
 9Y7  CONST_13  C15  C16  C17  C18   180.00   0.0  0
 9Y7  CONST_14  C16  C22  C21  C19     0.00   0.0  0
 9Y7  CONST_15  C16  C17  C18  C19     0.00   0.0  0
 9Y7  CONST_17  C24  S28  C27  C26     0.00   0.0  0
 9Y7  CONST_18  S28  C24  N25  C26     0.00   0.0  0
 9Y7  CONST_19  N13  C24  N25  C26   180.00   0.0  0
 9Y7  CONST_20  C24  N25  C26  C27     0.00   0.0  0
 9Y7  CONST_21  N25  C24  S28  C27     0.00   0.0  0
 9Y7  CONST_22  N13  C24  S28  C27   180.00   0.0  0
 9Y7  CONST_23  C08  C07  C06  C05     0.00   0.0  0
 9Y7  CONST_24  C08  C32  C33  C05     0.00   0.0  0
 9Y7  CONST_25  C32  C33  C05  C06     0.00   0.0  0
 9Y7  CONST_26  C32  C08  C07  C06     0.00   0.0  0
 9Y7  CONST_27  C33  C05  C06  C07     0.00   0.0  0
 9Y7  CONST_28  C33  C32  C08  C07     0.00   0.0  0
 9Y7  CONST_29  C16  C15  N14  N13   180.00   0.0  0
 9Y7  CONST_30  C15  C10  C11  N13     0.00   0.0  0
 9Y7  CONST_31  N25  C24  N13  N14     0.00   0.0  0
 9Y7  CONST_32  S28  C24  N13  N14   180.00   0.0  0
 9Y7  CONST_34  C24  N13  N14  C15   180.00   0.0  0
 9Y7  CONST_35  C21  C22  C16  C15   180.00   0.0  0
 9Y7  CONST_36  C21  C22  C16  C17     0.00   0.0  0
 9Y7  CONST_37  C21  C19  C18  C17     0.00   0.0  0
 9Y7  CONST_38  S28  C27  C26  N25     0.00   0.0  0
 9Y7  CONST_39  F23  C21  C19  C18   180.00   0.0  0
 9Y7  CONST_40  F20  C19  C21  C22   180.00   0.0  0
 9Y7  CONST_41  S28  C27  C26  C29   180.00   0.0  0
 9Y7  CONST_42  C24  N25  C26  C29   180.00   0.0  0
 9Y7  CONST_43  C07  C06  C05  S02   180.00   0.0  0
 9Y7  CONST_44  C32  C33  C05  S02   180.00   0.0  0
 9Y7  CONST_45  C09  C08  C07  C06   180.00   0.0  0
 9Y7  CONST_46  C33  C32  C08  C09   180.00   0.0  0
 9Y7  CONST_47  N13  C11  C10  C09   180.00   0.0  0
 9Y7  CONST_48  N14  C15  C10  C09   180.00   0.0  0
 9Y7  CONST_49  C16  C15  C10  C09     0.00   0.0  0
 9Y7  CONST_50  C24  N13  C11  O12     0.00   0.0  0
 9Y7  CONST_51  N14  N13  C11  O12   180.00   0.0  0
 9Y7  CONST_52  C15  C10  C11  O12   180.00   0.0  0
 9Y7  CONST_53  F23  C21  C22  C16   180.00   0.0  0
 9Y7  CONST_54  F20  C19  C18  C17   180.00   0.0  0
 9Y7  CONST_55  H2   C22  C21  C19   180.00   0.0  0
 9Y7  CONST_56  H11  C17  C18  C19   180.00   0.0  0
 9Y7  CONST_57  H7   C07  C06  C05   180.00   0.0  0
 9Y7  CONST_58  H13  C32  C33  C05   180.00   0.0  0
 9Y7  CONST_59  H14  C33  C05  C06   180.00   0.0  0
 9Y7  CONST_60  H6   C06  C07  C08   180.00   0.0  0
 9Y7  CONST_61  H1   C18  C17  C16   180.00   0.0  0
 9Y7  CONST_62  H3   C27  S28  C24   180.00   0.0  0
 9Y7  CONST_63  H12  O31  C29  C26   180.00   0.0  0
 9Y7  Var_01    C07  C08  C09  C10   141.22  30.0  2
 9Y7  Var_02    C08  C09  C10  C11   125.06  30.0  2
 9Y7  Var_03    O30  C29  C26  C27     0.34  30.0  2
 9Y7  Var_04    C06  C05  S02  N01  -109.47  30.0  2
 9Y7  Var_05    H4   N01  S02  C05  -162.19  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
 9Y7  plan-1  C26  0.020
 9Y7  plan-1  C27  0.020
 9Y7  plan-1  C29  0.020
 9Y7  plan-1  N13  0.020
 9Y7  plan-1  C24  0.020
 9Y7  plan-1  N25  0.020
 9Y7  plan-1  S28  0.020
 9Y7  plan-1  H3   0.020
 9Y7  plan-2  C10  0.020
 9Y7  plan-2  C11  0.020
 9Y7  plan-2  C09  0.020
 9Y7  plan-2  O12  0.020
 9Y7  plan-2  N13  0.020
 9Y7  plan-2  N14  0.020
 9Y7  plan-2  C15  0.020
 9Y7  plan-2  C16  0.020
 9Y7  plan-2  C24  0.020
 9Y7  plan-3  C18  0.020
 9Y7  plan-3  C19  0.020
 9Y7  plan-3  C22  0.020
 9Y7  plan-3  C15  0.020
 9Y7  plan-3  C16  0.020
 9Y7  plan-3  C17  0.020
 9Y7  plan-3  C21  0.020
 9Y7  plan-3  F23  0.020
 9Y7  plan-3  H1   0.020
 9Y7  plan-3  H2   0.020
 9Y7  plan-3  H11  0.020
 9Y7  plan-3  F20  0.020
 9Y7  plan-4  C05  0.020
 9Y7  plan-4  C06  0.020
 9Y7  plan-4  C07  0.020
 9Y7  plan-4  C08  0.020
 9Y7  plan-4  C09  0.020
 9Y7  plan-4  C32  0.020
 9Y7  plan-4  C33  0.020
 9Y7  plan-4  H6   0.020
 9Y7  plan-4  H7   0.020
 9Y7  plan-4  H13  0.020
 9Y7  plan-4  H14  0.020
 9Y7  plan-4  S02  0.020
 9Y7  plan-5  C26  0.020
 9Y7  plan-5  C29  0.020
 9Y7  plan-5  O30  0.020
 9Y7  plan-5  O31  0.020
 9Y7  plan-5  H12  0.020

