# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:04:30 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-hydroxy-5-nitrophenyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O[S](O)(=O)=O)[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
 CSN  CSN  '2-hydroxy-5-nitrophenyl hydrogen sulfate'  ligand  20  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CSN
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
 CSN  S1   S  S      0   1.655   2.3914  -0.8979  -0.0240
 CSN  O4   O  OC2    0  -0.594   1.4439  -0.0906   1.0171
 CSN  O3   O  OS     0  -0.600   1.6331  -1.9430  -0.6529
 CSN  O2   O  OS     0  -0.595   3.5737  -1.1547   0.7383
 CSN  O1   O  OS     0  -0.699   2.7321   0.2369  -1.0671
 CSN  O7   O  OH1    0  -0.587   1.2076   2.6222   0.4716
 CSN  O6   O  O      0  -0.381  -3.1055  -1.8452   0.1044
 CSN  O5   O  O     -1  -0.380  -4.2470  -0.1528  -0.5192
 CSN  C6   C  CR16   0  -0.311  -0.8588  -0.3929   0.4186
 CSN  N1   N  N      1   0.327  -3.2175  -0.6677  -0.1486
 CSN  C3   C  CR16   0  -0.344  -1.0393   2.3391  -0.1078
 CSN  C1   C  CR6    0   0.210   0.2415   0.4232   0.5593
 CSN  C4   C  CR16   0  -0.251  -2.1462   1.5357  -0.2698
 CSN  C2   C  CR6    0   0.365   0.1768   1.8007   0.3147
 CSN  C5   C  CR6    0   0.241  -2.0520   0.1754   0.0010
 CSN  HO1  H  H      0   0.525   2.2529   0.1457  -1.9095
 CSN  HO7  H  HOH1   0   0.484   1.9695   2.1853   0.8727
 CSN  H6   H  HCR6   0   0.323  -0.7824  -1.4464   0.6466
 CSN  H3   H  HCR6   0   0.301  -1.1055   3.4009  -0.3023
 CSN  H4   H  HCR6   0   0.308  -3.0766   1.9765  -0.5954

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
 CSN  S1  O4   single    1.623  0.020  1.623
 CSN  S1  O3   double    1.436  0.020  1.436
 CSN  S1  O2   double    1.430  0.020  1.430
 CSN  S1  O1   single    1.579  0.020  1.579
 CSN  O4  C1   single    1.385  0.020  1.385
 CSN  O1  HO1  single    0.850  0.020  0.980
 CSN  O7  C2   single    1.327  0.020  1.327
 CSN  O7  HO7  single    0.850  0.020  0.980
 CSN  O6  N1   double    1.210  0.020  1.210
 CSN  O5  N1   single    1.209  0.020  1.209
 CSN  C6  C1   aromatic  1.377  0.020  1.377
 CSN  C6  C5   aromatic  1.386  0.020  1.386
 CSN  C6  H6   single    0.930  0.020  1.080
 CSN  N1  C5   single    1.446  0.020  1.446
 CSN  C3  C4   aromatic  1.377  0.020  1.377
 CSN  C3  C2   aromatic  1.395  0.020  1.395
 CSN  C3  H3   single    0.930  0.020  1.080
 CSN  C1  C2   aromatic  1.400  0.020  1.400
 CSN  C4  C5   aromatic  1.390  0.020  1.390
 CSN  C4  H4   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
 CSN  O1   S1  O2  107.63  3.000
 CSN  O1   S1  O3  110.35  3.000
 CSN  O2   S1  O3  122.64  3.000
 CSN  O1   S1  O4  101.09  3.000
 CSN  O2   S1  O4  103.30  3.000
 CSN  O3   S1  O4  109.55  3.000
 CSN  C1   O4  S1  118.64  3.000
 CSN  HO1  O1  S1  113.47  3.000
 CSN  HO7  O7  C2  112.45  3.000
 CSN  H6   C6  C5  121.61  3.000
 CSN  H6   C6  C1  119.98  3.000
 CSN  C5   C6  C1  118.40  3.000
 CSN  C5   N1  O5  118.01  3.000
 CSN  C5   N1  O6  118.12  3.000
 CSN  O5   N1  O6  123.87  3.000
 CSN  H3   C3  C2  119.12  3.000
 CSN  H3   C3  C4  120.16  3.000
 CSN  C2   C3  C4  120.73  3.000
 CSN  C2   C1  C6  121.88  3.000
 CSN  C2   C1  O4  117.56  3.000
 CSN  C6   C1  O4  120.49  3.000
 CSN  H4   C4  C5  121.10  3.000
 CSN  H4   C4  C3  119.33  3.000
 CSN  C5   C4  C3  119.57  3.000
 CSN  C1   C2  C3  118.21  3.000
 CSN  C1   C2  O7  123.52  3.000
 CSN  C3   C2  O7  118.28  3.000
 CSN  C4   C5  N1  119.71  3.000
 CSN  C4   C5  C6  121.21  3.000
 CSN  N1   C5  C6  119.07  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
 CSN  CONST_01  C3  C2  C1  C6    0.00   0.0  0
 CSN  CONST_02  C3  C4  C5  C6    0.00   0.0  0
 CSN  CONST_03  C4  C5  C6  C1    0.00   0.0  0
 CSN  CONST_04  C4  C3  C2  C1    0.00   0.0  0
 CSN  CONST_05  C5  C4  C3  C2    0.00   0.0  0
 CSN  CONST_06  C5  C6  C1  C2    0.00   0.0  0
 CSN  CONST_07  C5  C6  C1  O4  180.00   0.0  0
 CSN  CONST_08  C3  C2  C1  O4  180.00   0.0  0
 CSN  CONST_09  C4  C3  C2  O7  180.00   0.0  0
 CSN  CONST_10  C6  C1  C2  O7  180.00   0.0  0
 CSN  CONST_11  C1  C6  C5  N1  180.00   0.0  0
 CSN  CONST_12  C3  C4  C5  N1  180.00   0.0  0
 CSN  CONST_13  H4  C4  C5  C6  180.00   0.0  0
 CSN  CONST_14  H3  C3  C2  C1  180.00   0.0  0
 CSN  CONST_15  H6  C6  C5  C4  180.00   0.0  0
 CSN  CONST_16  C6  C5  N1  O6    0.00   0.0  0
 CSN  CONST_17  C4  C5  N1  O6  180.00   0.0  0
 CSN  CONST_18  C6  C5  N1  O5  180.00   0.0  0
 CSN  CONST_19  C4  C5  N1  O5    0.00   0.0  0
 CSN  Var_01    C6  C1  O4  S1   79.56  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
 CSN  plan-1  O4  0.020
 CSN  plan-1  O7  0.020
 CSN  plan-1  C6  0.020
 CSN  plan-1  N1  0.020
 CSN  plan-1  C3  0.020
 CSN  plan-1  C1  0.020
 CSN  plan-1  C4  0.020
 CSN  plan-1  C2  0.020
 CSN  plan-1  C5  0.020
 CSN  plan-1  H6  0.020
 CSN  plan-1  H3  0.020
 CSN  plan-1  H4  0.020
 CSN  plan-2  O6  0.020
 CSN  plan-2  O5  0.020
 CSN  plan-2  N1  0.020
 CSN  plan-2  C5  0.020

