# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:53:51 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: N-hydroxysulfamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)NO
#
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
 HSW  HSW  'N-hydroxysulfamide       '  ligand  10  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HSW
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
 HSW  O3    O  OH1   0  -0.552   1.5089  -3.4960   1.7672
 HSW  N2    N  NC1   0  -0.463   1.2690  -2.4529   0.8761
 HSW  S1    S  S     0   1.470  -0.3852  -2.0716   0.9235
 HSW  O2    O  OS    0  -0.653  -1.2100  -3.1701   0.4588
 HSW  O1    O  OS    0  -0.658  -0.6081  -1.5312   2.2468
 HSW  N1    N  NC2   0  -0.893  -0.4992  -0.8725  -0.1684
 HSW  HO3   H  HOH1  0   0.482   1.9936  -3.0815   2.4905
 HSW  HN2   H  HNC1  0   0.411   1.5222  -2.7854  -0.0536
 HSW  HN11  H  HNC2  0   0.429  -0.4769  -1.1661  -1.1375
 HSW  HN12  H  HNC2  0   0.428   0.0827  -0.0634   0.0137

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
 HSW  O3  N2    single  1.393  0.020  1.393
 HSW  N2  S1    single  1.698  0.020  1.698
 HSW  S1  O2    double  1.450  0.020  1.450
 HSW  S1  O1    double  1.447  0.020  1.447
 HSW  S1  N1    single  1.626  0.020  1.626
 HSW  O3  HO3   single  0.850  0.020  0.980
 HSW  N2  HN2   single  0.890  0.020  1.040
 HSW  N1  HN11  single  0.890  0.020  1.040
 HSW  N1  HN12  single  0.890  0.020  1.040

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
 HSW  HO3   O3  N2    104.15  3.000
 HSW  HN2   N2  S1    109.92  3.000
 HSW  HN2   N2  O3    107.25  3.000
 HSW  S1    N2  O3    108.55  3.000
 HSW  N1    S1  O1    109.15  3.000
 HSW  N1    S1  O2    107.68  3.000
 HSW  O1    S1  O2    119.24  3.000
 HSW  N1    S1  N2    102.42  3.000
 HSW  O1    S1  N2    105.04  3.000
 HSW  O2    S1  N2    112.02  3.000
 HSW  HN12  N1  HN11  113.00  3.000
 HSW  HN12  N1  S1    115.35  3.000
 HSW  HN11  N1  S1    115.30  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
 HSW  Var_01  O2    S1  N2  O3  -64.12  30.0  3
 HSW  Var_02  HN11  N1  S1  N2   76.56  30.0  3

