Obsolete: SPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O2S | doub | 1.42Å | 1.41Å | |
| S | O2 | doub | 1.42Å | 1.40Å | |
| S | O1S | sing | 1.52Å | 1.68Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | S | sing | 1.76Å | 1.70Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1S | HO1S | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2S | S | O2 | 92.6° | 123.2° |
| O2S | S | O1S | 128.7° | 106.4° |
| O2S | S | C4 | 99.8° | 106.4° |
| O2 | S | O1S | 111.4° | 106.4° |
| O2 | S | C4 | 119.9° | 106.4° |
| O1S | S | C4 | 105.4° | 107.2° |
| S | O1S | HO1S | 109.5° | 114.1° |
| C2 | N1 | C6 | 121.5° | 121.8° |
| N1 | C2 | C3 | 119.6° | 120.8° |
| N1 | C2 | H2 | 120.2° | 119.6° |
| N1 | C6 | C5 | 120.9° | 120.7° |
| N1 | C6 | H6 | 119.6° | 119.7° |
| C3 | C2 | H2 | 120.2° | 119.6° |
| C2 | C3 | C4 | 119.8° | 119.2° |
| C2 | C3 | H3 | 120.1° | 120.4° |
| C4 | C3 | H3 | 120.1° | 120.4° |
| C3 | C4 | S | 120.6° | 120.8° |
| C3 | C4 | C5 | 118.6° | 118.4° |
| S | C4 | C5 | 120.8° | 120.8° |
| C4 | C5 | H5 | 120.2° | 120.4° |
| C4 | C5 | C6 | 119.6° | 119.2° |
| H5 | C5 | C6 | 120.2° | 120.4° |
| C5 | C6 | H6 | 119.6° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2S | S | O2 | O1S | 133.6° | 123.0° |
| O2S | S | O2 | C4 | 102.8° | 122.9° |
| O2S | S | O1S | C4 | 116.5° | 113.5° |
| O2S | S | C4 | C3 | 168.8° | 156.5° |
| O2S | S | C4 | C5 | 10.8° | 23.6° |
| O2S | S | O1S | HO1S | 112.1° | 66.5° |
| O2 | S | O1S | C4 | 131.4° | 113.5° |
| O2 | S | C4 | C3 | 92.5° | 23.6° |
| O2 | S | C4 | C5 | 88.0° | 156.5° |
| O2 | S | O1S | HO1S | 0.0° | 66.5° |
| O1S | S | C4 | C3 | 33.9° | 90.0° |
| O1S | S | C4 | C5 | 145.7° | 90.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.5° | 0.0° |
| N1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | H6 | 179.3° | 180.0° |
| C6 | N1 | C2 | C3 | 0.8° | 0.0° |
| C6 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | H5 | 179.7° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C3 | C4 | S | C5 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| H3 | C3 | C4 | S | 0.3° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| S | C4 | C5 | H5 | 0.4° | 0.0° |
| S | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | S | O1S | HO1S | 131.4° | 180.0° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
