# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:29:02 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[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
 X44  X44  4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  44  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X44
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
 X44  N01   N  N     0  -0.479  -1.2998   1.4557   0.2429
 X44  N02   N  NH1   0  -0.762  -1.9341  -0.7433  -0.2958
 X44  N03   N  NH2   0  -0.821  -0.2757   3.4745   0.7074
 X44  N04   N  NC2   0  -0.886  -8.2068  -0.8216   1.3521
 X44  N05   N  NC2   0  -0.887   8.3563  -0.4662   0.6792
 X44  C06   C  CR5   0  -0.476   1.0376   1.4798   0.2698
 X44  C07   C  CR5   0   0.623  -0.1681   2.1831   0.4182
 X44  C08   C  CR5   0   0.365  -1.0235   0.2209  -0.0570
 X44  C09   C  CR6   0   0.385  -3.3217  -0.6770  -0.2581
 X44  C10   C  C     0   0.370   2.3384   2.0363   0.3681
 X44  C11   C  CR6   0  -0.023   3.5250   1.1355   0.2264
 X44  C12   C  CR16  0  -0.340  -4.0085  -1.8353  -0.6350
 X44  C13   C  CR16  0  -0.224  -5.3882  -1.8709  -0.6318
 X44  C14   C  CR6   0  -0.229  -6.0978  -0.7429  -0.2436
 X44  C15   C  CR16  0  -0.204  -5.4283   0.4118   0.1368
 X44  C16   C  CR16  0  -0.295  -4.0465   0.4532   0.1325
 X44  C17   C  CR16  0  -0.272   4.5652   1.5252  -0.6172
 X44  C18   C  CR16  0  -0.207   5.6989   0.7444  -0.7355
 X44  C19   C  CR6   0  -0.207   5.8006  -0.4192   0.0189
 X44  C20   C  CR16  0  -0.219   4.7871  -0.8151   0.8742
 X44  C21   C  CR16  0  -0.274   3.6444  -0.0325   0.9712
 X44  O22   O  O     0  -0.461   2.5336   3.2407   0.5518
 X44  O23   O  OS    0  -0.653  -8.2934  -1.9382  -0.9870
 X44  O24   O  OS    0  -0.668  -8.3466   0.5472  -0.7107
 X44  O25   O  OS    0  -0.663   7.7000  -1.4181  -1.5173
 X44  O26   O  OS    0  -0.648   7.0144  -2.6761   0.5360
 X44  S27   S  S2    0   0.186   0.6621  -0.1843  -0.1462
 X44  S28   S  S     0   1.360  -7.8605  -0.7502  -0.2625
 X44  S29   S  S     0   1.364   7.2662  -1.4052  -0.1285
 X44  HN02  H  HNH1  0   0.435  -1.5635  -1.6469  -0.5521
 X44  HN03  H  HNH2  0   0.409  -1.1826   3.8909   0.8291
 X44  HN0A  H  HNH2  0   0.418   0.5520   4.0300   0.8421
 X44  HN04  H  HNC2  0   0.419  -9.1661  -0.5423   1.5370
 X44  HN0B  H  HNC2  0   0.414  -8.0277  -1.7379   1.7501
 X44  HN05  H  HNC2  0   0.417   8.2595  -0.5281   1.6875
 X44  HN0C  H  HNC2  0   0.422   9.3103  -0.6756   0.4008
 X44  H12   H  HCR6  0   0.289  -3.4578  -2.7160  -0.9407
 X44  H13   H  HCR6  0   0.288  -5.8954  -2.7757  -0.9356
 X44  H15   H  HCR6  0   0.288  -5.9737   1.2950   0.4416
 X44  H16   H  HCR6  0   0.306  -3.5427   1.3581   0.4281
 X44  H17   H  HCR6  0   0.277   4.4845   2.4362  -1.1949
 X44  H18   H  HCR6  0   0.290   6.4945   1.0476  -1.4027
 X44  H20   H  HCR6  0   0.289   4.8740  -1.7135   1.4690
 X44  H21   H  HCR6  0   0.285   2.8640  -0.3306   1.6596

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
 X44  C07  N01   aromatic  1.357  0.020  1.357
 X44  N01  C08   aromatic  1.300  0.020  1.300
 X44  C08  N02   single    1.348  0.020  1.348
 X44  N02  C09   single    1.390  0.020  1.390
 X44  N02  HN02  single    0.860  0.020  1.020
 X44  N03  C07   single    1.328  0.020  1.328
 X44  N03  HN03  single    0.860  0.020  1.020
 X44  N03  HN0A  single    0.860  0.020  1.020
 X44  S28  N04   single    1.653  0.020  1.653
 X44  N04  HN04  single    0.890  0.020  1.040
 X44  N04  HN0B  single    0.890  0.020  1.040
 X44  N05  S29   single    1.650  0.020  1.650
 X44  N05  HN05  single    0.890  0.020  1.040
 X44  N05  HN0C  single    0.890  0.020  1.040
 X44  C07  C06   aromatic  1.404  0.020  1.404
 X44  C10  C06   single    1.418  0.020  1.418
 X44  C06  S27   aromatic  1.756  0.020  1.756
 X44  C08  S27   aromatic  1.736  0.020  1.736
 X44  C09  C12   aromatic  1.398  0.020  1.398
 X44  C09  C16   aromatic  1.398  0.020  1.398
 X44  O22  C10   double    1.234  0.020  1.234
 X44  C10  C11   single    1.497  0.020  1.497
 X44  C11  C17   aromatic  1.395  0.020  1.395
 X44  C11  C21   aromatic  1.390  0.020  1.390
 X44  C12  C13   aromatic  1.380  0.020  1.380
 X44  C12  H12   single    0.930  0.020  1.080
 X44  C13  C14   aromatic  1.388  0.020  1.388
 X44  C13  H13   single    0.930  0.020  1.080
 X44  C15  C14   aromatic  1.388  0.020  1.388
 X44  C14  S28   single    1.763  0.020  1.763
 X44  C16  C15   aromatic  1.382  0.020  1.382
 X44  C15  H15   single    0.930  0.020  1.080
 X44  C16  H16   single    0.930  0.020  1.080
 X44  C17  C18   aromatic  1.382  0.020  1.382
 X44  C17  H17   single    0.930  0.020  1.080
 X44  C18  C19   aromatic  1.390  0.020  1.390
 X44  C18  H18   single    0.930  0.020  1.080
 X44  C20  C19   aromatic  1.384  0.020  1.384
 X44  C19  S29   single    1.772  0.020  1.772
 X44  C21  C20   aromatic  1.388  0.020  1.388
 X44  C20  H20   single    0.930  0.020  1.080
 X44  C21  H21   single    0.930  0.020  1.080
 X44  O23  S28   double    1.457  0.020  1.457
 X44  S28  O24   double    1.456  0.020  1.456
 X44  S29  O25   double    1.455  0.020  1.455
 X44  S29  O26   double    1.456  0.020  1.456

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
 X44  C08   N01  C07   111.20  3.000
 X44  HN02  N02  C09   114.58  3.000
 X44  HN02  N02  C08   115.93  3.000
 X44  C09   N02  C08   129.48  3.000
 X44  HN0A  N03  HN03  119.83  3.000
 X44  HN0A  N03  C07   119.97  3.000
 X44  HN03  N03  C07   120.15  3.000
 X44  HN0B  N04  HN04  110.09  3.000
 X44  HN0B  N04  S28   112.65  3.000
 X44  HN04  N04  S28   111.33  3.000
 X44  HN0C  N05  HN05  110.46  3.000
 X44  HN0C  N05  S29   111.66  3.000
 X44  HN05  N05  S29   112.87  3.000
 X44  S27   C06  C10   125.77  3.000
 X44  S27   C06  C07   108.43  3.000
 X44  C10   C06  C07   125.72  3.000
 X44  C06   C07  N03   125.45  3.000
 X44  C06   C07  N01   115.73  3.000
 X44  N03   C07  N01   118.82  3.000
 X44  S27   C08  N02   118.69  3.000
 X44  S27   C08  N01   116.09  3.000
 X44  N02   C08  N01   125.21  3.000
 X44  C16   C09  C12   119.35  3.000
 X44  C16   C09  N02   124.31  3.000
 X44  C12   C09  N02   116.33  3.000
 X44  O22   C10  C11   118.44  3.000
 X44  C11   C10  C06   118.98  3.000
 X44  O22   C10  C06   122.58  3.000
 X44  C21   C11  C17   119.65  3.000
 X44  C21   C11  C10   121.53  3.000
 X44  C17   C11  C10   118.71  3.000
 X44  H12   C12  C13   119.22  3.000
 X44  H12   C12  C09   120.00  3.000
 X44  C13   C12  C09   120.78  3.000
 X44  H13   C13  C14   121.27  3.000
 X44  H13   C13  C12   119.34  3.000
 X44  C14   C13  C12   119.39  3.000
 X44  S28   C14  C15   119.26  3.000
 X44  S28   C14  C13   120.32  3.000
 X44  C15   C14  C13   120.41  3.000
 X44  H15   C15  C16   118.71  3.000
 X44  H15   C15  C14   120.88  3.000
 X44  C16   C15  C14   120.41  3.000
 X44  H16   C16  C15   119.46  3.000
 X44  H16   C16  C09   120.88  3.000
 X44  C15   C16  C09   119.65  3.000
 X44  H17   C17  C18   119.43  3.000
 X44  H17   C17  C11   120.17  3.000
 X44  C18   C17  C11   120.39  3.000
 X44  H18   C18  C19   121.03  3.000
 X44  H18   C18  C17   119.86  3.000
 X44  C19   C18  C17   119.11  3.000
 X44  S29   C19  C20   119.85  3.000
 X44  S29   C19  C18   118.74  3.000
 X44  C20   C19  C18   121.41  3.000
 X44  H20   C20  C21   119.75  3.000
 X44  H20   C20  C19   121.26  3.000
 X44  C21   C20  C19   118.99  3.000
 X44  H21   C21  C20   118.85  3.000
 X44  H21   C21  C11   120.67  3.000
 X44  C20   C21  C11   120.45  3.000
 X44  C08   S27  C06    88.53  3.000
 X44  O24   S28  O23   118.30  3.000
 X44  O24   S28  C14   109.47  3.000
 X44  O23   S28  C14   107.80  3.000
 X44  O24   S28  N04   105.62  3.000
 X44  O23   S28  N04   112.84  3.000
 X44  C14   S28  N04   101.49  3.000
 X44  O26   S29  O25   118.65  3.000
 X44  O26   S29  C19   107.74  3.000
 X44  O25   S29  C19   109.32  3.000
 X44  O26   S29  N05   112.80  3.000
 X44  O25   S29  N05   105.98  3.000
 X44  C19   S29  N05   100.90  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
 X44  CONST_01  S27   C06  C07  N01    0.00   0.0  0
 X44  CONST_02  C06   S27  C08  N01    0.00   0.0  0
 X44  CONST_03  C08   N01  C07  C06    0.00   0.0  0
 X44  CONST_04  S27   C08  N01  C07    0.00   0.0  0
 X44  CONST_05  C08   S27  C06  C07    0.00   0.0  0
 X44  CONST_06  C14   C13  C12  C09    0.00   0.0  0
 X44  CONST_07  C14   C15  C16  C09    0.00   0.0  0
 X44  CONST_08  C19   C18  C17  C11    0.00   0.0  0
 X44  CONST_09  C19   C20  C21  C11    0.00   0.0  0
 X44  CONST_10  C15   C16  C09  C12    0.00   0.0  0
 X44  CONST_11  C15   C14  C13  C12    0.00   0.0  0
 X44  CONST_12  C16   C09  C12  C13    0.00   0.0  0
 X44  CONST_13  C16   C15  C14  C13    0.00   0.0  0
 X44  CONST_14  C20   C21  C11  C17    0.00   0.0  0
 X44  CONST_15  C20   C19  C18  C17    0.00   0.0  0
 X44  CONST_16  C21   C11  C17  C18    0.00   0.0  0
 X44  CONST_17  C21   C20  C19  C18    0.00   0.0  0
 X44  CONST_18  C10   C06  C07  N01  180.00   0.0  0
 X44  CONST_19  C07   N01  C08  N02  180.00   0.0  0
 X44  CONST_20  C06   S27  C08  N02  180.00   0.0  0
 X44  CONST_21  C13   C12  C09  N02  180.00   0.0  0
 X44  CONST_22  C15   C16  C09  N02  180.00   0.0  0
 X44  CONST_23  C08   N01  C07  N03  180.00   0.0  0
 X44  CONST_24  S27   C06  C07  N03  180.00   0.0  0
 X44  CONST_25  C10   C06  S27  C08  180.00   0.0  0
 X44  CONST_26  C18   C17  C11  C10  180.00   0.0  0
 X44  CONST_27  C20   C21  C11  C10  180.00   0.0  0
 X44  CONST_28  S28   C14  C13  C12  180.00   0.0  0
 X44  CONST_29  S28   C14  C15  C16  180.00   0.0  0
 X44  CONST_30  S29   C19  C18  C17  180.00   0.0  0
 X44  CONST_31  S29   C19  C20  C21  180.00   0.0  0
 X44  CONST_32  H13   C13  C12  C09  180.00   0.0  0
 X44  CONST_33  H15   C15  C16  C09  180.00   0.0  0
 X44  CONST_34  H18   C18  C17  C11  180.00   0.0  0
 X44  CONST_35  H20   C20  C21  C11  180.00   0.0  0
 X44  CONST_36  H16   C16  C09  C12  180.00   0.0  0
 X44  CONST_37  H12   C12  C13  C14  180.00   0.0  0
 X44  CONST_38  H21   C21  C11  C17  180.00   0.0  0
 X44  CONST_39  H17   C17  C18  C19  180.00   0.0  0
 X44  CONST_40  HN03  N03  C07  N01    0.00   0.0  0
 X44  CONST_41  HN0A  N03  C07  N01  180.00   0.0  0
 X44  Var_01    C09   N02  C08  N01   -1.41  30.0  2
 X44  Var_02    C17   C11  C10  C06  132.56  30.0  2
 X44  Var_03    C11   C10  C06  C07  178.06  30.0  2
 X44  Var_04    C12   C09  N02  C08  176.28  30.0  2
 X44  Var_05    C13   C14  S28  N04  106.81  30.0  3
 X44  Var_06    C18   C19  S29  N05   72.90  30.0  2
 X44  Var_07    HN04  N04  S28  C14  162.07  30.0  3
 X44  Var_08    HN05  N05  S29  C19   77.16  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
 X44  plan-1  N01   0.020
 X44  plan-1  N02   0.020
 X44  plan-1  N03   0.020
 X44  plan-1  C06   0.020
 X44  plan-1  C07   0.020
 X44  plan-1  C08   0.020
 X44  plan-1  C10   0.020
 X44  plan-1  S27   0.020
 X44  plan-2  N02   0.020
 X44  plan-2  C09   0.020
 X44  plan-2  C12   0.020
 X44  plan-2  C13   0.020
 X44  plan-2  C14   0.020
 X44  plan-2  C15   0.020
 X44  plan-2  C16   0.020
 X44  plan-2  S28   0.020
 X44  plan-2  H12   0.020
 X44  plan-2  H13   0.020
 X44  plan-2  H15   0.020
 X44  plan-2  H16   0.020
 X44  plan-3  C10   0.020
 X44  plan-3  C11   0.020
 X44  plan-3  C17   0.020
 X44  plan-3  C18   0.020
 X44  plan-3  C19   0.020
 X44  plan-3  C20   0.020
 X44  plan-3  C21   0.020
 X44  plan-3  S29   0.020
 X44  plan-3  H17   0.020
 X44  plan-3  H18   0.020
 X44  plan-3  H20   0.020
 X44  plan-3  H21   0.020
 X44  plan-4  N03   0.020
 X44  plan-4  C07   0.020
 X44  plan-4  HN03  0.020
 X44  plan-4  HN0A  0.020
 X44  plan-5  C06   0.020
 X44  plan-5  C10   0.020
 X44  plan-5  C11   0.020
 X44  plan-5  O22   0.020

