# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:41:38 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  28  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  -0.814  -0.0612   1.4782   1.2957
 NST  C2   C  CR6    0   0.293   1.1448   1.3214   0.5752
 NST  C3   C  CR16   0  -0.238   1.7987   2.4300   0.0445
 NST  C4   C  CR16   0  -0.320   1.6961   0.0558   0.4286
 NST  C5   C  CR16   0  -0.254   2.9928   2.2680  -0.6400
 NST  C6   C  CR6    0   0.266   2.9012  -0.0753  -0.2428
 NST  C7   C  CR16   0  -0.268   3.5609   1.0130  -0.7913
 NST  N2   N  N      1   0.328   3.4819  -1.4041  -0.3809
 NST  S13  S  S      0   1.338  -1.4453   1.7638   0.4161
 NST  C15  C  CR5    0  -0.133  -1.7043   0.3166  -0.5581
 NST  O16  O  OS     0  -0.644  -1.1753   2.8539  -0.5056
 NST  O17  O  OS     0  -0.645  -2.5161   1.8975   1.3838
 NST  C18  C  CR5    0  -0.332  -1.8301  -0.9576  -0.0626
 NST  C19  C  CR15   0  -0.160  -1.8480   0.4048  -1.9682
 NST  S20  S  S2     0   0.284  -2.1415  -2.0495  -1.3417
 NST  C21  C  C      0   0.451  -1.7219  -1.5514   1.3239
 NST  C22  C  CR15   0  -0.464  -2.0865  -0.8157  -2.5211
 NST  O23  O  OC    -1  -0.554  -2.1267  -2.7157   1.4198
 NST  O24  O  O      0  -0.581  -1.2226  -0.8368   2.2199
 NST  O1   O  O     -1  -0.375   4.5289  -1.5064  -0.9746
 NST  O2   O  O      0  -0.374   2.8874  -2.3364   0.1056
 NST  HN1  H  HNC1   0   0.435  -0.2812   0.6652   1.8956
 NST  H3   H  HCR6   0   0.285   1.3861   3.4186   0.1856
 NST  H4   H  HCR6   0   0.295   1.1925  -0.8033   0.8483
 NST  H5   H  HCR6   0   0.283   3.4972   3.1324  -1.0486
 NST  H7   H  HCR6   0   0.301   4.4968   0.8985  -1.3176
 NST  H19  H  HCR5   0   0.289  -1.7801   1.3198  -2.5368
 NST  H22  H  HCR5   0   0.307  -2.2313  -1.0414  -3.5664

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    1.413  0.020  1.413
 NST  N1   S13  single    1.665  0.020  1.665
 NST  N1   HN1  single    0.890  0.020  1.040
 NST  C2   C3   aromatic  1.392  0.020  1.392
 NST  C2   C4   aromatic  1.388  0.020  1.388
 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    1.208  0.020  1.208
 NST  N2   O2   double    1.208  0.020  1.208
 NST  S13  C15  single    1.764  0.020  1.764
 NST  S13  O16  double    1.453  0.020  1.453
 NST  S13  O17  double    1.449  0.020  1.449
 NST  C15  C18  aromatic  1.373  0.020  1.373
 NST  C15  C19  aromatic  1.420  0.020  1.420
 NST  C18  S20  aromatic  1.710  0.020  1.710
 NST  C18  C21  single    1.512  0.020  1.512
 NST  C19  C22  aromatic  1.361  0.020  1.361
 NST  C19  H19  single    0.930  0.020  1.080
 NST  S20  C22  aromatic  1.708  0.020  1.708
 NST  C21  O23  deloc     1.236  0.020  1.236
 NST  C21  O24  deloc     1.250  0.020  1.250
 NST  C22  H22  single    0.930  0.020  1.080

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  105.34  3.000
 NST  HN1  N1   C2   112.96  3.000
 NST  S13  N1   C2   117.33  3.000
 NST  C4   C2   C3   119.94  3.000
 NST  C4   C2   N1   119.59  3.000
 NST  C3   C2   N1   120.44  3.000
 NST  H3   C3   C5   120.03  3.000
 NST  H3   C3   C2   119.97  3.000
 NST  C5   C3   C2   119.99  3.000
 NST  H4   C4   C6   121.21  3.000
 NST  H4   C4   C2   119.91  3.000
 NST  C6   C4   C2   118.87  3.000
 NST  H5   C5   C7   119.45  3.000
 NST  H5   C5   C3   119.68  3.000
 NST  C7   C5   C3   120.86  3.000
 NST  N2   C6   C7   119.28  3.000
 NST  N2   C6   C4   118.62  3.000
 NST  C7   C6   C4   122.10  3.000
 NST  H7   C7   C6   121.48  3.000
 NST  H7   C7   C5   120.30  3.000
 NST  C6   C7   C5   118.22  3.000
 NST  O2   N2   O1   124.00  3.000
 NST  O2   N2   C6   118.01  3.000
 NST  O1   N2   C6   118.00  3.000
 NST  O17  S13  O16  119.44  3.000
 NST  O17  S13  C15  109.63  3.000
 NST  O16  S13  C15  107.01  3.000
 NST  O17  S13  N1   106.10  3.000
 NST  O16  S13  N1   108.03  3.000
 NST  C15  S13  N1   105.86  3.000
 NST  C19  C15  C18  114.00  3.000
 NST  C19  C15  S13  120.82  3.000
 NST  C18  C15  S13  125.15  3.000
 NST  C21  C18  S20  116.62  3.000
 NST  C21  C18  C15  133.53  3.000
 NST  S20  C18  C15  109.83  3.000
 NST  H19  C19  C22  123.86  3.000
 NST  H19  C19  C15  124.71  3.000
 NST  C22  C19  C15  111.43  3.000
 NST  C22  S20  C18   92.83  3.000
 NST  O24  C21  O23  127.84  3.000
 NST  O24  C21  C18  117.47  3.000
 NST  O23  C21  C18  114.67  3.000
 NST  H22  C22  S20  120.90  3.000
 NST  H22  C22  C19  127.20  3.000
 NST  S20  C22  C19  111.90  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
 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  Var_01    C18  C15  S13  N1    56.77  30.0  2
 NST  Var_02    C15  S13  N1   C2    64.14  30.0  3
 NST  Var_03    O23  C21  C18  C15  168.02  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

