A09
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| S1 | N1 | sing | 1.66Å | 1.65Å | |
| N1 | O3 | sing | 1.42Å | 1.42Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.9° | 120.0° |
| C6 | C1 | S1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | H6 | 120.7° | 120.0° |
| C2 | C1 | S1 | 119.4° | 120.0° |
| C1 | C2 | C3 | 118.7° | 120.0° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C1 | S1 | N1 | 108.0° | 107.2° |
| C1 | S1 | O1 | 107.3° | 106.4° |
| C1 | S1 | O2 | 107.2° | 106.4° |
| S1 | N1 | O3 | 110.2° | 120.0° |
| S1 | N1 | HN1 | 109.2° | 120.0° |
| N1 | S1 | O1 | 108.0° | 106.4° |
| N1 | S1 | O2 | 106.9° | 106.4° |
| O3 | N1 | HN1 | 109.2° | 120.0° |
| N1 | O3 | HO3 | 109.5° | 114.0° |
| O1 | S1 | O2 | 119.1° | 123.2° |
| C3 | C2 | H2 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | S1 | 179.8° | 179.7° |
| C6 | C1 | S1 | N1 | 91.0° | 90.3° |
| C6 | C1 | S1 | O1 | 152.9° | 23.3° |
| C6 | C1 | S1 | O2 | 23.9° | 156.2° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C1 | S1 | N1 | 88.9° | 90.0° |
| C2 | C1 | S1 | O1 | 27.3° | 156.5° |
| C2 | C1 | S1 | O2 | 156.3° | 23.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | S1 | N1 | O1 | 115.7° | 113.5° |
| C1 | S1 | N1 | O2 | 115.0° | 113.5° |
| C1 | S1 | N1 | O3 | 56.5° | 65.0° |
| C1 | S1 | N1 | HN1 | 63.5° | 115.0° |
| C1 | S1 | O1 | O2 | 121.7° | 122.9° |
| S1 | C1 | C2 | C3 | 179.8° | 180.0° |
| S1 | C1 | C2 | H2 | 0.2° | 0.1° |
| S1 | C1 | C6 | C5 | 179.9° | 179.7° |
| S1 | C1 | C6 | H6 | 0.2° | 0.3° |
| S1 | N1 | O3 | HN1 | 120.0° | 179.9° |
| N1 | S1 | O1 | O2 | 122.1° | 123.0° |
| S1 | N1 | O3 | HO3 | 28.0° | 180.0° |
| O3 | N1 | S1 | O1 | 59.2° | 48.6° |
| O3 | N1 | S1 | O2 | 171.5° | 178.5° |
| HN1 | N1 | S1 | O1 | 179.2° | 131.5° |
| HN1 | N1 | S1 | O2 | 51.5° | 1.4° |
| HN1 | N1 | O3 | HO3 | 148.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.8° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
