# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:16:44 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-nitrobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)[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
 4NZ  4NZ  4-nitrobenzenesulfonamide  ligand  19  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4NZ
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
 4NZ  S     S  S      0   1.369  -2.5360   0.0666   0.0596
 4NZ  C1    C  CR6    0   0.266   1.9705  -0.0112   0.0266
 4NZ  N1    N  NC2    0  -0.857  -2.8623  -0.2436  -1.5237
 4NZ  O1    O  OS     0  -0.635  -2.9495   1.3964   0.4785
 4NZ  C2    C  CR16   0  -0.242   1.3274   1.2129   0.0862
 4NZ  O2    O  OS     0  -0.651  -3.0134  -1.0870   0.8040
 4NZ  C3    C  CR16   0  -0.211  -0.0583   1.2391   0.0955
 4NZ  C4    C  CR6    0  -0.192  -0.7575   0.0451   0.0400
 4NZ  C5    C  CR16   0  -0.182  -0.1062  -1.1795  -0.0181
 4NZ  C6    C  CR16   0  -0.241   1.2751  -1.2107  -0.0238
 4NZ  O12   O  O      0  -0.347   4.0165   1.0113   0.0841
 4NZ  O13   O  O     -1  -0.345   3.9707  -1.1187  -0.0541
 4NZ  HN1   H  HNC2   0   0.398  -2.7525   0.5668  -2.1239
 4NZ  HN1A  H  HNC2   0   0.401  -3.7795  -0.6608  -1.6473
 4NZ  H2    H  HCR6   0   0.296   1.8809   2.1392   0.1279
 4NZ  H3    H  HCR6   0   0.278  -0.5721   2.1882   0.1481
 4NZ  H5    H  HCR6   0   0.277  -0.6601  -2.1072  -0.0578
 4NZ  H6    H  HCR6   0   0.294   1.7904  -2.1588  -0.0658
 4NZ  N7    N  N      1   0.323   3.4319  -0.0418   0.0185

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
 4NZ  S   N1    single    1.646  0.020  1.646
 4NZ  S   O1    double    1.454  0.020  1.454
 4NZ  S   O2    double    1.454  0.020  1.454
 4NZ  S   C4    single    1.779  0.020  1.779
 4NZ  C1  C2    aromatic  1.384  0.020  1.384
 4NZ  C1  C6    aromatic  1.387  0.020  1.387
 4NZ  C1  N7    single    1.462  0.020  1.462
 4NZ  C2  C3    aromatic  1.386  0.020  1.386
 4NZ  C3  C4    aromatic  1.385  0.020  1.385
 4NZ  C4  C5    aromatic  1.388  0.020  1.388
 4NZ  C5  C6    aromatic  1.382  0.020  1.382
 4NZ  N7  O12   double    1.206  0.020  1.206
 4NZ  N7  O13   single    1.206  0.020  1.206
 4NZ  N1  HN1   single    0.890  0.020  1.040
 4NZ  N1  HN1A  single    0.890  0.020  1.040
 4NZ  C2  H2    single    0.930  0.020  1.080
 4NZ  C3  H3    single    0.930  0.020  1.080
 4NZ  C5  H5    single    0.930  0.020  1.080
 4NZ  C6  H6    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
 4NZ  C4    S   O2   108.93  3.000
 4NZ  C4    S   O1   107.37  3.000
 4NZ  O2    S   O1   119.00  3.000
 4NZ  C4    S   N1   100.68  3.000
 4NZ  O2    S   N1   106.14  3.000
 4NZ  O1    S   N1   113.14  3.000
 4NZ  N7    C1  C6   118.87  3.000
 4NZ  N7    C1  C2   118.90  3.000
 4NZ  C6    C1  C2   122.23  3.000
 4NZ  HN1A  N1  HN1  110.74  3.000
 4NZ  HN1A  N1  S    111.94  3.000
 4NZ  HN1   N1  S    113.40  3.000
 4NZ  H2    C2  C3   119.74  3.000
 4NZ  H2    C2  C1   121.48  3.000
 4NZ  C3    C2  C1   118.78  3.000
 4NZ  H3    C3  C4   121.27  3.000
 4NZ  H3    C3  C2   119.49  3.000
 4NZ  C4    C3  C2   119.23  3.000
 4NZ  C5    C4  C3   121.69  3.000
 4NZ  C5    C4  S    118.70  3.000
 4NZ  C3    C4  S    119.61  3.000
 4NZ  H5    C5  C6   119.52  3.000
 4NZ  H5    C5  C4   121.20  3.000
 4NZ  C6    C5  C4   119.28  3.000
 4NZ  H6    C6  C5   119.80  3.000
 4NZ  H6    C6  C1   121.42  3.000
 4NZ  C5    C6  C1   118.78  3.000
 4NZ  O13   N7  O12  124.48  3.000
 4NZ  O13   N7  C1   117.75  3.000
 4NZ  O12   N7  C1   117.77  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
 4NZ  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 4NZ  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 4NZ  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 4NZ  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 4NZ  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 4NZ  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 4NZ  CONST_07  C2   C3  C4  S   180.00   0.0  0
 4NZ  CONST_08  C6   C5  C4  S   180.00   0.0  0
 4NZ  CONST_09  N7   C1  C2  C3  180.00   0.0  0
 4NZ  CONST_10  N7   C1  C6  C5  180.00   0.0  0
 4NZ  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 4NZ  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 4NZ  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 4NZ  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 4NZ  CONST_15  O12  N7  C1  C2    0.00   0.0  0
 4NZ  CONST_16  O13  N7  C1  C2  180.00   0.0  0
 4NZ  CONST_17  O12  N7  C1  C6  180.00   0.0  0
 4NZ  CONST_18  O13  N7  C1  C6    0.00   0.0  0
 4NZ  Var_01    C3   C4  S   N1  104.19  30.0  2
 4NZ  Var_02    HN1  N1  S   C4  -78.57  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
 4NZ  plan-1  S    0.020
 4NZ  plan-1  C1   0.020
 4NZ  plan-1  C2   0.020
 4NZ  plan-1  C3   0.020
 4NZ  plan-1  C4   0.020
 4NZ  plan-1  C5   0.020
 4NZ  plan-1  C6   0.020
 4NZ  plan-1  H2   0.020
 4NZ  plan-1  H3   0.020
 4NZ  plan-1  H5   0.020
 4NZ  plan-1  H6   0.020
 4NZ  plan-1  N7   0.020
 4NZ  plan-2  C1   0.020
 4NZ  plan-2  O12  0.020
 4NZ  plan-2  O13  0.020
 4NZ  plan-2  N7   0.020

