# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:07:53 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
#
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
 SAS  SAS  '2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid'  ligand  41  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAS
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
 SAS  C1   C  CR6    0   0.492   1.0367   0.5204  -4.9294
 SAS  C2   C  CR16   0  -0.261   1.5363   1.6628  -5.5594
 SAS  C3   C  CR16   0  -0.191   2.8317   2.0384  -5.2680
 SAS  C4   C  CR16   0  -0.361   3.5798   1.2823  -4.3700
 SAS  C5   C  CR16   0  -0.063   2.9793   0.1737  -3.8045
 SAS  N1   N  N      0  -0.410   1.7337  -0.2054  -4.0765
 SAS  N2   N  NC1    0  -0.839  -0.2621   0.1091  -5.1989
 SAS  S1   S  S      0   1.371  -1.0454  -1.1295  -4.4223
 SAS  O1   O  OS     0  -0.544  -0.3072  -2.3641  -4.5890
 SAS  O2   O  OS     0  -0.761  -2.4075  -1.0421  -4.9224
 SAS  C6   C  CR6    0  -0.236  -1.0396  -0.6791  -2.7146
 SAS  C7   C  CR16   0  -0.207  -1.8412   0.3795  -2.3088
 SAS  C8   C  CR16   0  -0.281  -1.8401   0.7460  -0.9755
 SAS  C9   C  CR6    0   0.246  -1.0656   0.0490  -0.0496
 SAS  C10  C  CR16   0  -0.257  -0.2702  -1.0174  -0.4754
 SAS  C11  C  CR16   0  -0.154  -0.2512  -1.3775  -1.8089
 SAS  N3   N  N      0  -0.232  -1.1430   0.5115   1.2741
 SAS  N4   N  N      0  -0.174  -0.5754  -0.2130   2.1105
 SAS  C12  C  CR6    0   0.182  -0.6123   0.2206   3.4294
 SAS  C13  C  CR16   0  -0.261  -0.0113  -0.6192   4.3633
 SAS  C14  C  CR6    0  -0.228   0.0190  -0.3017   5.7091
 SAS  C15  C  CR6    0   0.250  -0.5709   0.9069   6.1422
 SAS  C16  C  CR16   0  -0.254  -1.1785   1.7584   5.1979
 SAS  C17  C  CR16   0  -0.268  -1.1994   1.4208   3.8684
 SAS  C18  C  C      0   0.339   0.6644  -1.2141   6.7171
 SAS  O3   O  OH1    0  -0.646  -0.5553   1.2391   7.4131
 SAS  O4   O  O      0  -0.272   0.6252  -0.7963   7.9218
 SAS  O5   O  OC    -1  -0.807   1.1739  -2.2701   6.3462
 SAS  H2   H  HCR6   0   0.274   0.9260   2.2285  -6.2507
 SAS  H3   H  HCR6   0   0.287   3.2561   2.9164  -5.7364
 SAS  H4   H  HCR6   0   0.240   4.5964   1.5466  -4.1171
 SAS  H5   H  HCR6   0   0.262   3.5196  -0.4446  -3.0971
 SAS  HN2  H  HNC1   0   0.431  -0.8637   0.7210  -5.7349
 SAS  H7   H  HCR6   0   0.293  -2.4565   0.9234  -3.0131
 SAS  H8   H  HCR6   0   0.278  -2.4464   1.5759  -0.6374
 SAS  H10  H  HCR6   0   0.263   0.3418  -1.5561   0.2341
 SAS  H11  H  HCR6   0   0.297   0.3772  -2.1922  -2.1378
 SAS  H13  H  HCR6   0   0.242   0.4395  -1.5426   4.0211
 SAS  H16  H  HCR6   0   0.269  -1.6267   2.6842   5.5361
 SAS  H17  H  HCR6   0   0.244  -1.6687   2.0834   3.1534
 SAS  HO3  H  HOH1   0   0.445  -0.0493   0.4284   7.8618

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
 SAS  C1   C2   aromatic  1.397  0.020  1.397
 SAS  C1   N1   aromatic  1.319  0.020  1.319
 SAS  C1   N2   single    1.389  0.020  1.389
 SAS  C2   C3   aromatic  1.380  0.020  1.380
 SAS  C2   H2   single    0.930  0.020  1.080
 SAS  C3   C4   aromatic  1.392  0.020  1.392
 SAS  C3   H3   single    0.930  0.020  1.080
 SAS  C4   C5   aromatic  1.382  0.020  1.382
 SAS  C4   H4   single    0.930  0.020  1.080
 SAS  C5   N1   aromatic  1.330  0.020  1.330
 SAS  C5   H5   single    0.930  0.020  1.080
 SAS  N2   S1   single    1.659  0.020  1.659
 SAS  N2   HN2  single    0.860  0.020  1.020
 SAS  S1   O1   double    1.448  0.020  1.448
 SAS  S1   O2   double    1.454  0.020  1.454
 SAS  S1   C6   single    1.766  0.020  1.766
 SAS  C6   C7   aromatic  1.388  0.020  1.388
 SAS  C6   C11  aromatic  1.389  0.020  1.389
 SAS  C7   C8   aromatic  1.383  0.020  1.383
 SAS  C7   H7   single    0.930  0.020  1.080
 SAS  C8   C9   aromatic  1.394  0.020  1.394
 SAS  C8   H8   single    0.930  0.020  1.080
 SAS  C9   C10  aromatic  1.397  0.020  1.397
 SAS  C9   N3   single    1.404  0.020  1.404
 SAS  C10  C11  aromatic  1.381  0.020  1.381
 SAS  C10  H10  single    0.930  0.020  1.080
 SAS  C11  H11  single    0.930  0.020  1.080
 SAS  N3   N4   double    1.244  0.020  1.244
 SAS  N4   C12  single    1.389  0.020  1.389
 SAS  C12  C13  aromatic  1.392  0.020  1.392
 SAS  C12  C17  aromatic  1.406  0.020  1.406
 SAS  C13  C14  aromatic  1.383  0.020  1.383
 SAS  C13  H13  single    0.930  0.020  1.080
 SAS  C14  C15  aromatic  1.413  0.020  1.413
 SAS  C14  C18  single    1.505  0.020  1.505
 SAS  C15  C16  aromatic  1.409  0.020  1.409
 SAS  C15  O3   single    1.314  0.020  1.314
 SAS  C16  C17  aromatic  1.372  0.020  1.372
 SAS  C16  H16  single    0.930  0.020  1.080
 SAS  C17  H17  single    0.930  0.020  1.080
 SAS  C18  O4   deloc     1.276  0.020  1.276
 SAS  C18  O5   deloc     1.230  0.020  1.230
 SAS  O3   HO3  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
 SAS  N2   C1   N1   117.17  3.000
 SAS  N2   C1   C2   119.28  3.000
 SAS  N1   C1   C2   123.55  3.000
 SAS  H2   C2   C3   121.48  3.000
 SAS  H2   C2   C1   120.93  3.000
 SAS  C3   C2   C1   117.58  3.000
 SAS  H3   C3   C4   120.62  3.000
 SAS  H3   C3   C2   119.85  3.000
 SAS  C4   C3   C2   119.53  3.000
 SAS  H4   C4   C5   120.62  3.000
 SAS  H4   C4   C3   121.58  3.000
 SAS  C5   C4   C3   117.79  3.000
 SAS  H5   C5   N1   115.96  3.000
 SAS  H5   C5   C4   120.54  3.000
 SAS  N1   C5   C4   123.50  3.000
 SAS  C5   N1   C1   118.05  3.000
 SAS  HN2  N2   S1   114.77  3.000
 SAS  HN2  N2   C1   118.67  3.000
 SAS  S1   N2   C1   124.89  3.000
 SAS  C6   S1   O2   108.69  3.000
 SAS  C6   S1   O1   109.09  3.000
 SAS  O2   S1   O1   119.29  3.000
 SAS  C6   S1   N2   105.12  3.000
 SAS  O2   S1   N2   103.69  3.000
 SAS  O1   S1   N2   110.00  3.000
 SAS  C11  C6   C7   121.36  3.000
 SAS  C11  C6   S1   120.27  3.000
 SAS  C7   C6   S1   118.37  3.000
 SAS  H7   C7   C8   119.66  3.000
 SAS  H7   C7   C6   121.42  3.000
 SAS  C8   C7   C6   118.91  3.000
 SAS  H8   C8   C9   119.17  3.000
 SAS  H8   C8   C7   120.28  3.000
 SAS  C9   C8   C7   120.55  3.000
 SAS  N3   C9   C10  124.76  3.000
 SAS  N3   C9   C8   115.52  3.000
 SAS  C10  C9   C8   119.72  3.000
 SAS  H10  C10  C11  119.74  3.000
 SAS  H10  C10  C9   120.19  3.000
 SAS  C11  C10  C9   120.07  3.000
 SAS  H11  C11  C10  119.90  3.000
 SAS  H11  C11  C6   120.72  3.000
 SAS  C10  C11  C6   119.38  3.000
 SAS  N4   N3   C9   114.64  3.000
 SAS  C12  N4   N3   116.40  3.000
 SAS  C17  C12  C13  119.05  3.000
 SAS  C17  C12  N4   125.03  3.000
 SAS  C13  C12  N4   115.92  3.000
 SAS  H13  C13  C14  119.60  3.000
 SAS  H13  C13  C12  118.82  3.000
 SAS  C14  C13  C12  121.58  3.000
 SAS  C18  C14  C15  119.49  3.000
 SAS  C18  C14  C13  121.46  3.000
 SAS  C15  C14  C13  119.04  3.000
 SAS  O3   C15  C16  120.04  3.000
 SAS  O3   C15  C14  120.53  3.000
 SAS  C16  C15  C14  119.43  3.000
 SAS  H16  C16  C17  120.45  3.000
 SAS  H16  C16  C15  119.06  3.000
 SAS  C17  C16  C15  120.49  3.000
 SAS  H17  C17  C16  119.76  3.000
 SAS  H17  C17  C12  119.83  3.000
 SAS  C16  C17  C12  120.41  3.000
 SAS  O5   C18  O4   125.37  3.000
 SAS  O5   C18  C14  119.75  3.000
 SAS  O4   C18  C14  114.88  3.000
 SAS  HO3  O3   C15  102.87  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
 SAS  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 SAS  CONST_02  C4   C5   N1   C1     0.00   0.0  0
 SAS  CONST_03  C5   N1   C1   C2     0.00   0.0  0
 SAS  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 SAS  CONST_05  N1   C1   C2   C3     0.00   0.0  0
 SAS  CONST_06  N1   C5   C4   C3     0.00   0.0  0
 SAS  CONST_07  C9   C8   C7   C6     0.00   0.0  0
 SAS  CONST_08  C9   C10  C11  C6     0.00   0.0  0
 SAS  CONST_09  C10  C11  C6   C7     0.00   0.0  0
 SAS  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 SAS  CONST_11  C11  C6   C7   C8     0.00   0.0  0
 SAS  CONST_12  C11  C10  C9   C8     0.00   0.0  0
 SAS  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 SAS  CONST_14  C15  C16  C17  C12    0.00   0.0  0
 SAS  CONST_15  C16  C17  C12  C13    0.00   0.0  0
 SAS  CONST_16  C16  C15  C14  C13    0.00   0.0  0
 SAS  CONST_17  C17  C12  C13  C14    0.00   0.0  0
 SAS  CONST_18  C17  C16  C15  C14    0.00   0.0  0
 SAS  CONST_19  N2   C1   C2   C3   180.00   0.0  0
 SAS  CONST_20  N2   C1   N1   C5   180.00   0.0  0
 SAS  CONST_21  C8   C7   C6   S1   180.00   0.0  0
 SAS  CONST_22  C10  C11  C6   S1   180.00   0.0  0
 SAS  CONST_23  N3   C9   C8   C7   180.00   0.0  0
 SAS  CONST_24  N3   C9   C10  C11  180.00   0.0  0
 SAS  CONST_25  C14  C13  C12  N4   180.00   0.0  0
 SAS  CONST_26  C16  C17  C12  N4   180.00   0.0  0
 SAS  CONST_27  C18  C14  C13  C12  180.00   0.0  0
 SAS  CONST_28  O3   C15  C14  C13  180.00   0.0  0
 SAS  CONST_29  C18  C14  C15  C16  180.00   0.0  0
 SAS  CONST_30  O3   C15  C16  C17  180.00   0.0  0
 SAS  CONST_31  H3   C3   C2   C1   180.00   0.0  0
 SAS  CONST_32  H5   C5   N1   C1   180.00   0.0  0
 SAS  CONST_33  H4   C4   C3   C2   180.00   0.0  0
 SAS  CONST_34  H2   C2   C3   C4   180.00   0.0  0
 SAS  CONST_35  H8   C8   C7   C6   180.00   0.0  0
 SAS  CONST_36  H10  C10  C11  C6   180.00   0.0  0
 SAS  CONST_37  H11  C11  C6   C7   180.00   0.0  0
 SAS  CONST_38  H7   C7   C8   C9   180.00   0.0  0
 SAS  CONST_39  H16  C16  C17  C12  180.00   0.0  0
 SAS  CONST_40  H17  C17  C12  C13  180.00   0.0  0
 SAS  CONST_41  H13  C13  C14  C15  180.00   0.0  0
 SAS  CONST_42  N4   N3   C9   C8   180.00   0.0  0
 SAS  CONST_43  N4   N3   C9   C10    0.00   0.0  0
 SAS  CONST_44  C13  C12  N4   N3   180.00   0.0  0
 SAS  CONST_45  C17  C12  N4   N3     0.00   0.0  0
 SAS  CONST_46  S1   N2   C1   C2   180.00   0.0  0
 SAS  CONST_47  S1   N2   C1   N1     0.00   0.0  0
 SAS  CONST_48  HN2  N2   C1   C2     0.00   0.0  0
 SAS  Var_01    C6   S1   N2   C1    58.36  30.0  3
 SAS  Var_02    C7   C6   S1   N2    70.48  30.0  2
 SAS  Var_03    O4   C18  C14  C13  179.74  30.0  2

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
 SAS  plan-1  C1   0.020
 SAS  plan-1  C2   0.020
 SAS  plan-1  C3   0.020
 SAS  plan-1  C4   0.020
 SAS  plan-1  C5   0.020
 SAS  plan-1  N1   0.020
 SAS  plan-1  N2   0.020
 SAS  plan-1  H2   0.020
 SAS  plan-1  H3   0.020
 SAS  plan-1  H4   0.020
 SAS  plan-1  H5   0.020
 SAS  plan-2  S1   0.020
 SAS  plan-2  C6   0.020
 SAS  plan-2  C7   0.020
 SAS  plan-2  C8   0.020
 SAS  plan-2  C9   0.020
 SAS  plan-2  C10  0.020
 SAS  plan-2  C11  0.020
 SAS  plan-2  N3   0.020
 SAS  plan-2  N4   0.020
 SAS  plan-2  C12  0.020
 SAS  plan-2  H7   0.020
 SAS  plan-2  H8   0.020
 SAS  plan-2  H10  0.020
 SAS  plan-2  H11  0.020
 SAS  plan-3  N3   0.020
 SAS  plan-3  N4   0.020
 SAS  plan-3  C12  0.020
 SAS  plan-3  C13  0.020
 SAS  plan-3  C14  0.020
 SAS  plan-3  C15  0.020
 SAS  plan-3  C16  0.020
 SAS  plan-3  C17  0.020
 SAS  plan-3  C18  0.020
 SAS  plan-3  O3   0.020
 SAS  plan-3  H13  0.020
 SAS  plan-3  H16  0.020
 SAS  plan-3  H17  0.020
 SAS  plan-4  C1   0.020
 SAS  plan-4  N2   0.020
 SAS  plan-4  S1   0.020
 SAS  plan-4  HN2  0.020
 SAS  plan-5  C14  0.020
 SAS  plan-5  C18  0.020
 SAS  plan-5  O4   0.020
 SAS  plan-5  O5   0.020

