# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:57:54 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  46  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  -0.217   0.4359  -0.0312   1.8422
 9Y7  C11  C  CR5    0   0.580   1.5341   0.7889   1.8517
 9Y7  C18  C  CR16   0  -0.373  -1.5027  -3.9841   0.7690
 9Y7  C19  C  CR6    0   0.396  -1.7290  -4.1139  -0.5847
 9Y7  C22  C  CR16   0  -0.431  -0.3411  -2.2068  -1.0339
 9Y7  C26  C  C      0   0.141   5.5789   0.9448  -0.4710
 9Y7  C27  C  C1     0  -0.545   5.7108   2.0435   0.3169
 9Y7  C29  C  C      0   0.303   6.6321   0.4667  -1.4515
 9Y7  N01  N  NC2    0  -0.848  -4.6198   1.4773  -2.5728
 9Y7  O03  O  OS     0  -0.631  -5.2888   3.4628  -1.0454
 9Y7  O04  O  OS     0  -0.673  -6.4280   1.2431  -0.8872
 9Y7  C05  C  C      0  -0.224  -3.9448   1.4724  -0.0168
 9Y7  C06  C  C1     0  -0.186  -3.9649   0.1663   0.4494
 9Y7  C07  C  C1     0  -0.282  -2.9692  -0.2545   1.3158
 9Y7  C08  C  C      0   0.196  -1.9511   0.6092   1.7076
 9Y7  C09  C  CH2    0  -0.629  -0.8378   0.1369   2.6102
 9Y7  O12  O  OH1    0  -0.595   1.8624   1.8647   2.5524
 9Y7  N13  N  NR5    0  -0.430   2.3947   0.3445   0.8975
 9Y7  N14  N  N      0  -0.246   1.9003  -0.7310   0.2529
 9Y7  C15  C  CR5    0   0.290   0.7358  -0.9604   0.8127
 9Y7  C16  C  CR6    0   0.061  -0.1131  -2.0570   0.3330
 9Y7  C17  C  CR16   0  -0.291  -0.6919  -2.9551   1.2250
 9Y7  C21  C  CR6    0   0.422  -1.1464  -3.2312  -1.4789
 9Y7  F23  F  F      0  -0.294  -1.3809  -3.3837  -2.7858
 9Y7  C24  C  C      0   0.267   3.6516   0.8362   0.5649
 9Y7  N25  N  N      0  -0.326   4.3974   0.2695  -0.3154
 9Y7  S28  S  S2     0   0.211   4.3191   2.2598   1.2959
 9Y7  O30  O  O      0  -0.549   7.6688   1.1543  -1.5017
 9Y7  O31  O  OC    -1  -0.521   6.3591  -0.5551  -2.1015
 9Y7  C32  C  C1     0  -0.251  -1.9537   1.9163   1.2271
 9Y7  C33  C  C1     0  -0.203  -2.9487   2.3585   0.3721
 9Y7  H1   H  HCR6   0   0.273  -1.9521  -4.6856   1.4592
 9Y7  H2   H  HCR6   0   0.279   0.0922  -1.5190  -1.7483
 9Y7  H3   H  H      0   0.290   6.5423   2.7262   0.3804
 9Y7  H4   H  HNC2   0   0.398  -5.3464   1.4501  -3.2825
 9Y7  H5   H  HNC2   0   0.394  -3.8360   2.0332  -2.8995
 9Y7  H6   H  H      0   0.261  -4.7441  -0.5223   0.1515
 9Y7  H7   H  H      0   0.248  -2.9863  -1.2710   1.6865
 9Y7  H8   H  HCH2   0   0.263  -1.1277  -0.7953   3.0962
 9Y7  H9   H  HCH2   0   0.232  -0.6980   0.8586   3.4187
 9Y7  H11  H  HCR6   0   0.239  -0.4997  -2.8709   2.2861
 9Y7  H13  H  H      0   0.223  -1.1717   2.6046   1.5254
 9Y7  H14  H  H      0   0.262  -2.9407   3.3805   0.0191
 9Y7  H15  H  HOH1   0   0.463   1.2492   2.0102   3.2839
 9Y7  F20  F  F      0  -0.295  -2.5095  -5.0919  -1.0522
 9Y7  S02  S  S      0   1.348  -5.2130   2.0098  -1.1242

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    1.457  0.020  1.457
 9Y7  N01  S02  single    1.653  0.020  1.653
 9Y7  S02  O04  double    1.456  0.020  1.456
 9Y7  S02  C05  single    1.767  0.020  1.767
 9Y7  C06  C05  aromatic  1.387  0.020  1.387
 9Y7  C06  C07  aromatic  1.385  0.020  1.385
 9Y7  O30  C29  deloc     1.245  0.020  1.245
 9Y7  C05  C33  aromatic  1.389  0.020  1.389
 9Y7  O31  C29  deloc     1.241  0.020  1.241
 9Y7  C29  C26  single    1.516  0.020  1.516
 9Y7  C26  C27  aromatic  1.358  0.020  1.358
 9Y7  C26  N25  aromatic  1.370  0.020  1.370
 9Y7  C07  C08  aromatic  1.391  0.020  1.391
 9Y7  C27  S28  aromatic  1.715  0.020  1.715
 9Y7  N25  C24  aromatic  1.285  0.020  1.285
 9Y7  C24  S28  aromatic  1.734  0.020  1.734
 9Y7  C24  N13  single    1.390  0.020  1.390
 9Y7  C33  C32  aromatic  1.384  0.020  1.384
 9Y7  N13  N14  aromatic  1.348  0.020  1.348
 9Y7  N13  C11  aromatic  1.360  0.020  1.360
 9Y7  N14  C15  aromatic  1.312  0.020  1.312
 9Y7  F23  C21  single    1.336  0.020  1.336
 9Y7  C08  C32  aromatic  1.393  0.020  1.393
 9Y7  C08  C09  single    1.509  0.020  1.509
 9Y7  C22  C21  aromatic  1.377  0.020  1.377
 9Y7  C22  C16  aromatic  1.394  0.020  1.394
 9Y7  C11  O12  single    1.325  0.020  1.325
 9Y7  C11  C10  aromatic  1.371  0.020  1.371
 9Y7  C15  C10  aromatic  1.419  0.020  1.419
 9Y7  C15  C16  single    1.467  0.020  1.467
 9Y7  C21  C19  aromatic  1.385  0.020  1.385
 9Y7  C10  C09  single    1.497  0.020  1.497
 9Y7  C16  C17  aromatic  1.392  0.020  1.392
 9Y7  C19  F20  single    1.336  0.020  1.336
 9Y7  C19  C18  aromatic  1.379  0.020  1.379
 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  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  128.73  3.000
 9Y7  C09  C10  C11  127.67  3.000
 9Y7  C15  C10  C11  103.15  3.000
 9Y7  N13  C11  O12  118.66  3.000
 9Y7  O12  C11  C10  133.46  3.000
 9Y7  N13  C11  C10  107.86  3.000
 9Y7  H1   C18  C17  120.93  3.000
 9Y7  H1   C18  C19  119.82  3.000
 9Y7  C17  C18  C19  119.25  3.000
 9Y7  C21  C19  F20  119.11  3.000
 9Y7  F20  C19  C18  120.56  3.000
 9Y7  C21  C19  C18  120.33  3.000
 9Y7  H2   C22  C21  119.58  3.000
 9Y7  H2   C22  C16  120.91  3.000
 9Y7  C21  C22  C16  119.51  3.000
 9Y7  N25  C26  C29  121.14  3.000
 9Y7  N25  C26  C27  114.62  3.000
 9Y7  C29  C26  C27  124.24  3.000
 9Y7  H3   C27  S28  120.83  3.000
 9Y7  H3   C27  C26  128.42  3.000
 9Y7  S28  C27  C26  110.75  3.000
 9Y7  O31  C29  O30  128.07  3.000
 9Y7  O31  C29  C26  116.45  3.000
 9Y7  O30  C29  C26  115.48  3.000
 9Y7  H5   N01  H4   110.00  3.000
 9Y7  H5   N01  S02  112.50  3.000
 9Y7  H4   N01  S02  111.35  3.000
 9Y7  C33  C05  C06  121.14  3.000
 9Y7  C33  C05  S02  119.75  3.000
 9Y7  C06  C05  S02  119.11  3.000
 9Y7  H6   C06  C07  119.78  3.000
 9Y7  H6   C06  C05  121.15  3.000
 9Y7  C07  C06  C05  119.06  3.000
 9Y7  H7   C07  C08  119.88  3.000
 9Y7  H7   C07  C06  119.22  3.000
 9Y7  C08  C07  C06  120.90  3.000
 9Y7  C32  C08  C09  120.10  3.000
 9Y7  C09  C08  C07  120.93  3.000
 9Y7  C32  C08  C07  118.95  3.000
 9Y7  H9   C09  H8   105.60  3.000
 9Y7  H9   C09  C08  109.28  3.000
 9Y7  H8   C09  C08  109.76  3.000
 9Y7  H9   C09  C10  110.17  3.000
 9Y7  H8   C09  C10  111.03  3.000
 9Y7  C08  C09  C10  110.86  3.000
 9Y7  H15  O12  C11  111.45  3.000
 9Y7  C24  N13  N14  119.97  3.000
 9Y7  N14  N13  C11  111.36  3.000
 9Y7  C24  N13  C11  128.65  3.000
 9Y7  C15  N14  N13  105.13  3.000
 9Y7  C16  C15  N14  120.30  3.000
 9Y7  C16  C15  C10  127.18  3.000
 9Y7  N14  C15  C10  112.50  3.000
 9Y7  C17  C16  C15  120.88  3.000
 9Y7  C17  C16  C22  119.42  3.000
 9Y7  C15  C16  C22  119.70  3.000
 9Y7  H11  C17  C16  120.30  3.000
 9Y7  H11  C17  C18  118.96  3.000
 9Y7  C16  C17  C18  120.73  3.000
 9Y7  F23  C21  C22  120.23  3.000
 9Y7  C22  C21  C19  120.76  3.000
 9Y7  F23  C21  C19  119.00  3.000
 9Y7  S28  C24  N25  115.30  3.000
 9Y7  S28  C24  N13  122.53  3.000
 9Y7  N25  C24  N13  122.17  3.000
 9Y7  C24  N25  C26  111.16  3.000
 9Y7  C24  S28  C27   88.18  3.000
 9Y7  H13  C32  C33  119.06  3.000
 9Y7  H13  C32  C08  119.99  3.000
 9Y7  C33  C32  C08  120.95  3.000
 9Y7  H14  C33  C32  119.88  3.000
 9Y7  H14  C33  C05  121.13  3.000
 9Y7  C32  C33  C05  118.99  3.000
 9Y7  C05  S02  O04  109.68  3.000
 9Y7  C05  S02  O03  107.86  3.000
 9Y7  O04  S02  O03  118.22  3.000
 9Y7  C05  S02  N01  101.16  3.000
 9Y7  O04  S02  N01  105.81  3.000
 9Y7  O03  S02  N01  112.78  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  Var_01    C07  C08  C09  C10  106.34  30.0  2
 9Y7  Var_02    C08  C09  C10  C11  104.92  30.0  2
 9Y7  Var_03    O30  C29  C26  C27    0.17  30.0  2
 9Y7  Var_04    C06  C05  S02  N01  -83.45  30.0  2
 9Y7  Var_05    H4   N01  S02  C05  162.66  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

