# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 17:41:17 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[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
 NST  NST  '3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid'  ligand  29  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NST
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
 NST  N1   N  NC1    0  -0.803  -0.0604   1.4760   1.3546
 NST  C2   C  CR6    0   0.290   1.1224   1.3140   0.5922
 NST  C3   C  CR16   0  -0.232   1.7147   2.4164  -0.0160
 NST  C4   C  CR16   0  -0.306   1.6935   0.0562   0.4668
 NST  C5   C  CR16   0  -0.252   2.8730   2.2544  -0.7593
 NST  C6   C  CR6    0   0.265   2.8658  -0.0728  -0.2608
 NST  C7   C  CR16   0  -0.262   3.4649   1.0081  -0.8875
 NST  N2   N  N      1   0.329   3.4743  -1.3915  -0.3768
 NST  S13  S  S      0   1.359  -1.4891   1.6875   0.5332
 NST  C15  C  CR5    0  -0.098  -1.6813   0.2609  -0.5043
 NST  O16  O  OS     0  -0.627  -1.3060   2.8101  -0.3647
 NST  O17  O  OS     0  -0.628  -2.5393   1.7134   1.5270
 NST  C18  C  CR5    0  -0.327  -1.8899  -1.0329  -0.0834
 NST  C19  C  CR15   0  -0.149  -1.6801   0.3947  -1.9103
 NST  S20  S  S2     0   0.355  -2.0938  -2.0751  -1.4253
 NST  C21  C  C      0   0.539  -1.9034  -1.5770   1.2810
 NST  C22  C  CR15   0  -0.440  -1.8898  -0.8027  -2.5303
 NST  O23  O  OH1    0  -0.585  -2.3913  -2.8021   1.3045
 NST  O24  O  O      0  -0.432  -1.4965  -0.9805   2.2484
 NST  O1   O  O     -1  -0.371   4.5034  -1.4868  -1.0010
 NST  O2   O  O      0  -0.372   2.9177  -2.3207   0.1576
 NST  HN1  H  HNC1   0   0.433  -0.1804   0.7897   2.0957
 NST  H3   H  HCR6   0   0.291   1.2826   3.3990   0.1066
 NST  H4   H  HCR6   0   0.298   1.2334  -0.7997   0.9407
 NST  H5   H  HCR6   0   0.287   3.3297   3.1117  -1.2331
 NST  H7   H  HCR6   0   0.305   4.3736   0.8941  -1.4597
 NST  H19  H  HCR5   0   0.305  -1.5324   1.3237  -2.4382
 NST  H22  H  HCR5   0   0.327  -1.9320  -0.9900  -3.5922
 NST  H23  H  HOH1   0   0.503  -2.3584  -3.1699   2.2014

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
 NST  N1   C2   single    1.416  0.020  1.416
 NST  N1   S13  single    1.662  0.020  1.662
 NST  N1   HN1  single    0.890  0.020  1.040
 NST  C2   C3   aromatic  1.391  0.020  1.391
 NST  C2   C4   aromatic  1.387  0.020  1.387
 NST  C3   C5   aromatic  1.386  0.020  1.386
 NST  C3   H3   single    0.930  0.020  1.080
 NST  C4   C6   aromatic  1.386  0.020  1.386
 NST  C4   H4   single    0.930  0.020  1.080
 NST  C5   C7   aromatic  1.386  0.020  1.386
 NST  C5   H5   single    0.930  0.020  1.080
 NST  C6   C7   aromatic  1.386  0.020  1.386
 NST  C6   N2   single    1.457  0.020  1.457
 NST  C7   H7   single    0.930  0.020  1.080
 NST  N2   O1   single    1.207  0.020  1.207
 NST  N2   O2   double    1.208  0.020  1.208
 NST  S13  C15  single    1.774  0.020  1.774
 NST  S13  O16  double    1.449  0.020  1.449
 NST  S13  O17  double    1.446  0.020  1.446
 NST  C15  C18  aromatic  1.376  0.020  1.376
 NST  C15  C19  aromatic  1.412  0.020  1.412
 NST  C18  S20  aromatic  1.711  0.020  1.711
 NST  C18  C21  single    1.469  0.020  1.469
 NST  C19  C22  aromatic  1.365  0.020  1.365
 NST  C19  H19  single    0.930  0.020  1.080
 NST  S20  C22  aromatic  1.698  0.020  1.698
 NST  C21  O23  single    1.319  0.020  1.319
 NST  C21  O24  double    1.207  0.020  1.207
 NST  C22  H22  single    0.930  0.020  1.080
 NST  O23  H23  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
 NST  HN1  N1   S13  110.16  3.000
 NST  HN1  N1   C2   114.43  3.000
 NST  S13  N1   C2   117.80  3.000
 NST  C4   C2   C3   120.24  3.000
 NST  C4   C2   N1   119.74  3.000
 NST  C3   C2   N1   120.01  3.000
 NST  H3   C3   C5   120.10  3.000
 NST  H3   C3   C2   120.04  3.000
 NST  C5   C3   C2   119.85  3.000
 NST  H4   C4   C6   121.09  3.000
 NST  H4   C4   C2   120.21  3.000
 NST  C6   C4   C2   118.70  3.000
 NST  H5   C5   C7   119.50  3.000
 NST  H5   C5   C3   119.71  3.000
 NST  C7   C5   C3   120.78  3.000
 NST  N2   C6   C7   119.30  3.000
 NST  N2   C6   C4   118.65  3.000
 NST  C7   C6   C4   122.05  3.000
 NST  H7   C7   C6   121.41  3.000
 NST  H7   C7   C5   120.23  3.000
 NST  C6   C7   C5   118.36  3.000
 NST  O2   N2   O1   124.11  3.000
 NST  O2   N2   C6   117.94  3.000
 NST  O1   N2   C6   117.95  3.000
 NST  O17  S13  O16  120.24  3.000
 NST  O17  S13  C15  109.72  3.000
 NST  O16  S13  C15  105.92  3.000
 NST  O17  S13  N1   106.68  3.000
 NST  O16  S13  N1   107.24  3.000
 NST  C15  S13  N1   106.25  3.000
 NST  C19  C15  C18  113.18  3.000
 NST  C19  C15  S13  120.39  3.000
 NST  C18  C15  S13  126.39  3.000
 NST  C21  C18  S20  120.11  3.000
 NST  C21  C18  C15  129.32  3.000
 NST  S20  C18  C15  110.53  3.000
 NST  H19  C19  C22  123.67  3.000
 NST  H19  C19  C15  124.67  3.000
 NST  C22  C19  C15  111.66  3.000
 NST  C22  S20  C18   92.27  3.000
 NST  O24  C21  O23  124.70  3.000
 NST  O24  C21  C18  123.93  3.000
 NST  O23  C21  C18  111.35  3.000
 NST  H22  C22  S20  120.38  3.000
 NST  H22  C22  C19  127.26  3.000
 NST  S20  C22  C19  112.36  3.000
 NST  H23  O23  C21  110.87  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
 NST  CONST_01  C7   C5   C3   C2     0.00   0.0  0
 NST  CONST_02  C7   C6   C4   C2     0.00   0.0  0
 NST  CONST_03  C6   C4   C2   C3     0.00   0.0  0
 NST  CONST_04  C6   C7   C5   C3     0.00   0.0  0
 NST  CONST_05  C5   C3   C2   C4     0.00   0.0  0
 NST  CONST_06  C5   C7   C6   C4     0.00   0.0  0
 NST  CONST_07  C22  S20  C18  C15    0.00   0.0  0
 NST  CONST_08  S20  C22  C19  C15    0.00   0.0  0
 NST  CONST_09  C22  C19  C15  C18    0.00   0.0  0
 NST  CONST_10  C19  C22  S20  C18    0.00   0.0  0
 NST  CONST_11  S20  C18  C15  C19    0.00   0.0  0
 NST  CONST_12  C5   C3   C2   N1   180.00   0.0  0
 NST  CONST_13  C6   C4   C2   N1   180.00   0.0  0
 NST  CONST_14  N2   C6   C4   C2   180.00   0.0  0
 NST  CONST_15  N2   C6   C7   C5   180.00   0.0  0
 NST  CONST_16  S20  C18  C15  S13  180.00   0.0  0
 NST  CONST_17  C22  C19  C15  S13  180.00   0.0  0
 NST  CONST_18  C21  C18  C15  C19  180.00   0.0  0
 NST  CONST_19  C22  S20  C18  C21  180.00   0.0  0
 NST  CONST_20  H5   C5   C3   C2   180.00   0.0  0
 NST  CONST_21  H4   C4   C2   C3   180.00   0.0  0
 NST  CONST_22  H7   C7   C5   C3   180.00   0.0  0
 NST  CONST_23  H3   C3   C2   C4   180.00   0.0  0
 NST  CONST_24  H22  C22  C19  C15  180.00   0.0  0
 NST  CONST_25  H19  C19  C15  C18  180.00   0.0  0
 NST  CONST_28  O1   N2   C6   C4   180.00   0.0  0
 NST  CONST_29  O2   N2   C6   C4     0.00   0.0  0
 NST  CONST_30  O1   N2   C6   C7     0.00   0.0  0
 NST  CONST_31  O2   N2   C6   C7   180.00   0.0  0
 NST  CONST_33  H23  O23  C21  C18  180.00   0.0  0
 NST  Var_01    C18  C15  S13  N1    66.62  30.0  2
 NST  Var_02    C15  S13  N1   C2    58.26  30.0  3
 NST  Var_03    O23  C21  C18  C15  167.68  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
 NST  plan-1  S13  0.020
 NST  plan-1  C15  0.020
 NST  plan-1  C18  0.020
 NST  plan-1  C19  0.020
 NST  plan-1  S20  0.020
 NST  plan-1  C21  0.020
 NST  plan-1  C22  0.020
 NST  plan-1  H19  0.020
 NST  plan-1  H22  0.020
 NST  plan-2  N1   0.020
 NST  plan-2  C2   0.020
 NST  plan-2  C3   0.020
 NST  plan-2  C4   0.020
 NST  plan-2  C5   0.020
 NST  plan-2  C6   0.020
 NST  plan-2  C7   0.020
 NST  plan-2  N2   0.020
 NST  plan-2  H3   0.020
 NST  plan-2  H4   0.020
 NST  plan-2  H5   0.020
 NST  plan-2  H7   0.020
 NST  plan-3  N1   0.020
 NST  plan-3  C2   0.020
 NST  plan-3  S13  0.020
 NST  plan-3  HN1  0.020
 NST  plan-4  C6   0.020
 NST  plan-4  N2   0.020
 NST  plan-4  O1   0.020
 NST  plan-4  O2   0.020
 NST  plan-5  C18  0.020
 NST  plan-5  C21  0.020
 NST  plan-5  O23  0.020
 NST  plan-5  O24  0.020
 NST  plan-5  H23  0.020

