# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:15:08 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: amino(aminooxy)sulfane dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NO[S](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
 4J3  4J3  'amino(aminooxy)sulfane dioxide'  ligand  10  6  .  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_4J3
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
 4J3  N1  N  NC2   0  -0.901   0.4571   1.4685   0.5437
 4J3  O2  O  OS    0  -0.647   1.4625  -0.8422   0.0929
 4J3  N2  N  NH2   0  -0.532  -2.0708   0.0690   0.0632
 4J3  O1  O  OC2   0  -0.492  -0.8875  -0.6659   0.3227
 4J3  O3  O  OS    0  -0.650   0.1858   0.3969  -1.6792
 4J3  S1  S  S     0   1.583   0.4125   0.0723  -0.2913
 4J3  H1  H  HNC2  0   0.428   0.9592   1.4213   1.4222
 4J3  H2  H  HNC2  0   0.430   0.7106   2.2743  -0.0133
 4J3  H4  H  HNH2  0   0.391  -2.6646  -0.5911  -0.4264
 4J3  H3  H  HNH2  0   0.390  -2.4769   0.2094   0.9815

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
 4J3  N1  S1  single  1.628  0.020  1.628
 4J3  O2  S1  deloc   1.444  0.020  1.444
 4J3  N2  O1  single  1.417  0.020  1.417
 4J3  O1  S1  single  1.616  0.020  1.616
 4J3  O3  S1  deloc   1.443  0.020  1.443
 4J3  N1  H1  single  0.890  0.020  1.040
 4J3  N1  H2  single  0.890  0.020  1.040
 4J3  N2  H4  single  0.890  0.020  1.040
 4J3  N2  H3  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
 4J3  H2  N1  H1  112.98  3.000
 4J3  H2  N1  S1  114.05  3.000
 4J3  H1  N1  S1  114.74  3.000
 4J3  H3  N2  H4  107.04  3.000
 4J3  H3  N2  O1  103.91  3.000
 4J3  H4  N2  O1  103.88  3.000
 4J3  S1  O1  N2  111.43  3.000
 4J3  O3  S1  O1  109.98  3.000
 4J3  O3  S1  O2  120.82  3.000
 4J3  O1  S1  O2  101.22  3.000
 4J3  O3  S1  N1  107.74  3.000
 4J3  O1  S1  N1  102.65  3.000
 4J3  O2  S1  N1  112.75  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
 4J3  Var_01  O3  S1  O1  N2  -51.15  30.0  3
 4J3  Var_02  H1  N1  S1  O2  -20.90  30.0  3
 4J3  Var_03  H4  N2  O1  S1  123.39  30.0  3

