# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:47:16 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-nitrophenyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)Oc1ccc(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
 4NS  4NS  '4-nitrophenyl hydrogen sulfate'  ligand  18  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4NS
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
 4NS  O6  O  O     0  -0.382   4.2807  -1.1218  -0.1827
 4NS  N   N  N     1   0.330   3.7457  -0.0382  -0.1429
 4NS  O5  O  O    -1  -0.382   4.3294   1.0059  -0.3214
 4NS  C4  C  C     0   0.245   2.3222   0.0122   0.1340
 4NS  C5  C  C1    0  -0.263   1.6323  -1.1727   0.3539
 4NS  C6  C  C1    0  -0.313   0.2768  -1.1224   0.6191
 4NS  C3  C  C1    0  -0.265   1.6825   1.2441   0.1786
 4NS  C2  C  C1    0  -0.314   0.3268   1.2862   0.4412
 4NS  C1  C  C     0   0.374  -0.3750   0.1063   0.6702
 4NS  O1  O  OC2   0  -0.626  -1.6925   0.1648   0.9853
 4NS  S   S  S     0   1.560  -2.8036   0.0085  -0.2830
 4NS  O2  O  OS    0  -0.710  -4.0405   0.2304   0.4505
 4NS  O3  O  OS    0  -0.712  -2.4247   1.0578  -1.2230
 4NS  O4  O  OS   -1  -0.711  -2.6001  -1.3486  -0.7790
 4NS  H5  H  H     0   0.300   2.1355  -2.1278   0.3211
 4NS  H6  H  H     0   0.285  -0.2717  -2.0350   0.8053
 4NS  H3  H  H     0   0.300   2.2240   2.1630   0.0085
 4NS  H2  H  H     0   0.285  -0.1867   2.2368   0.4876

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
 4NS  O3  S   deloc     1.459  0.020  1.459
 4NS  O2  S   deloc     1.455  0.020  1.455
 4NS  S   O4  deloc     1.459  0.020  1.459
 4NS  S   O1  single    1.693  0.020  1.693
 4NS  C3  C2  aromatic  1.382  0.020  1.382
 4NS  C3  C4  aromatic  1.389  0.020  1.389
 4NS  C2  C1  aromatic  1.392  0.020  1.392
 4NS  O6  N   double    1.209  0.020  1.209
 4NS  O1  C1  single    1.356  0.020  1.356
 4NS  C1  C6  aromatic  1.392  0.020  1.392
 4NS  C4  N   single    1.451  0.020  1.451
 4NS  C4  C5  aromatic  1.389  0.020  1.389
 4NS  N   O5  single    1.209  0.020  1.209
 4NS  C5  C6  aromatic  1.382  0.020  1.382
 4NS  C5  H5  single    0.930  0.020  1.080
 4NS  C6  H6  single    0.930  0.020  1.080
 4NS  C3  H3  single    0.930  0.020  1.080
 4NS  C2  H2  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
 4NS  C4  N   O5  118.15  3.000
 4NS  O5  N   O6  123.73  3.000
 4NS  C4  N   O6  118.13  3.000
 4NS  C3  C4  C5  121.53  3.000
 4NS  C5  C4  N   119.21  3.000
 4NS  C3  C4  N   119.26  3.000
 4NS  H5  C5  C6  119.66  3.000
 4NS  H5  C5  C4  121.21  3.000
 4NS  C6  C5  C4  119.12  3.000
 4NS  H6  C6  C1  120.10  3.000
 4NS  H6  C6  C5  120.00  3.000
 4NS  C1  C6  C5  119.89  3.000
 4NS  H3  C3  C2  119.74  3.000
 4NS  H3  C3  C4  121.24  3.000
 4NS  C2  C3  C4  119.02  3.000
 4NS  H2  C2  C1  119.92  3.000
 4NS  H2  C2  C3  120.06  3.000
 4NS  C1  C2  C3  120.01  3.000
 4NS  O1  C1  C2  119.45  3.000
 4NS  O1  C1  C6  120.11  3.000
 4NS  C2  C1  C6  120.42  3.000
 4NS  S   O1  C1  117.36  3.000
 4NS  O4  S   O3  114.44  3.000
 4NS  O4  S   O2  115.57  3.000
 4NS  O3  S   O2  115.85  3.000
 4NS  O4  S   O1  104.41  3.000
 4NS  O2  S   O1   99.57  3.000
 4NS  O3  S   O1  104.23  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
 4NS  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 4NS  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 4NS  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 4NS  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 4NS  CONST_05  C3  C2  C1  C6    0.00   0.0  0
 4NS  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 4NS  CONST_07  C2  C3  C4  N   180.00   0.0  0
 4NS  CONST_08  C6  C5  C4  N   180.00   0.0  0
 4NS  CONST_09  O1  C1  C6  C5  180.00   0.0  0
 4NS  CONST_10  O1  C1  C2  C3  180.00   0.0  0
 4NS  CONST_11  H2  C2  C3  C4  180.00   0.0  0
 4NS  CONST_12  H6  C6  C5  C4  180.00   0.0  0
 4NS  CONST_13  H3  C3  C4  C5  180.00   0.0  0
 4NS  CONST_14  H5  C5  C4  C3  180.00   0.0  0
 4NS  CONST_15  C3  C4  N   O6  180.00   0.0  0
 4NS  CONST_16  C5  C4  N   O6    0.00   0.0  0
 4NS  CONST_17  C3  C4  N   O5    0.00   0.0  0
 4NS  CONST_18  C5  C4  N   O5  180.00   0.0  0
 4NS  Var_01    O3  S   O1  C1  -55.79  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
 4NS  plan-1  N   0.020
 4NS  plan-1  C4  0.020
 4NS  plan-1  C5  0.020
 4NS  plan-1  C6  0.020
 4NS  plan-1  C3  0.020
 4NS  plan-1  C2  0.020
 4NS  plan-1  C1  0.020
 4NS  plan-1  O1  0.020
 4NS  plan-1  H5  0.020
 4NS  plan-1  H6  0.020
 4NS  plan-1  H3  0.020
 4NS  plan-1  H2  0.020
 4NS  plan-2  O6  0.020
 4NS  plan-2  N   0.020
 4NS  plan-2  O5  0.020
 4NS  plan-2  C4  0.020

