IOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.41Å | |
| O1 | S | sing | 1.52Å | 1.49Å | |
| N1 | C1 | sing | 1.37Å | 1.42Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| C1 | HA | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| S | O2 | doub | 1.52Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.47Å | |
| S | O4 | sing | 1.42Å | 1.47Å | |
| O4 | HB | sing | 3.50Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | S | 119.4° | 106.8° |
| O1 | C2 | C1 | 122.1° | 126.5° |
| O1 | C2 | C3 | 128.5° | 126.5° |
| O1 | S | O2 | 113.9° | 107.4° |
| O1 | S | O3 | 110.3° | 105.8° |
| O1 | S | O4 | 112.6° | 105.7° |
| C1 | N1 | C8 | 106.4° | 109.9° |
| C1 | N1 | H1 | 126.8° | 125.0° |
| N1 | C1 | C2 | 110.1° | 109.7° |
| N1 | C1 | HA | 124.9° | 125.2° |
| C8 | N1 | H1 | 126.8° | 125.1° |
| N1 | C8 | C3 | 109.7° | 107.2° |
| N1 | C8 | C7 | 128.1° | 133.4° |
| C2 | C1 | HA | 124.9° | 125.1° |
| C1 | C2 | C3 | 109.4° | 107.0° |
| C2 | C3 | C4 | 136.3° | 133.9° |
| C2 | C3 | C8 | 104.4° | 106.1° |
| C4 | C3 | C8 | 119.3° | 119.9° |
| C3 | C4 | C5 | 118.5° | 119.8° |
| C3 | C4 | H4 | 120.7° | 120.1° |
| C3 | C8 | C7 | 122.2° | 119.3° |
| C5 | C4 | H4 | 120.7° | 120.1° |
| C4 | C5 | C6 | 120.8° | 120.5° |
| C4 | C5 | H5 | 119.6° | 119.8° |
| C6 | C5 | H5 | 119.6° | 119.7° |
| C5 | C6 | C7 | 122.3° | 120.7° |
| C5 | C6 | H6 | 118.8° | 119.7° |
| C7 | C6 | H6 | 118.9° | 119.7° |
| C6 | C7 | C8 | 116.9° | 119.8° |
| C6 | C7 | H7 | 121.6° | 120.1° |
| C8 | C7 | H7 | 121.6° | 120.1° |
| O2 | S | O3 | 108.7° | 105.8° |
| O2 | S | O4 | 101.2° | 105.8° |
| O3 | S | O4 | 109.7° | 125.4° |
| S | O4 | HB | 112.5° | 15.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | N1 | 179.9° | 180.0° |
| O1 | C2 | C1 | C3 | 179.9° | 179.7° |
| O1 | C2 | C1 | HA | 0.1° | 0.1° |
| O1 | C2 | C3 | C4 | 0.3° | 0.8° |
| O1 | C2 | C3 | C8 | 179.9° | 179.9° |
| C2 | O1 | S | O2 | 178.9° | 75.0° |
| C2 | O1 | S | O3 | 58.5° | 37.6° |
| C2 | O1 | S | O4 | 64.4° | 172.4° |
| S | O1 | C2 | C1 | 105.3° | 90.0° |
| S | O1 | C2 | C3 | 74.7° | 90.3° |
| O1 | S | O2 | O3 | 123.5° | 112.6° |
| O1 | S | O2 | O4 | 121.0° | 112.6° |
| O1 | S | O3 | O4 | 124.6° | 123.1° |
| O1 | S | O4 | HB | 180.0° | 28.9° |
| C1 | N1 | C8 | H1 | 180.0° | 179.9° |
| N1 | C1 | C2 | HA | 180.0° | 179.9° |
| N1 | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | N1 | C8 | C3 | 0.1° | 0.2° |
| C1 | N1 | C8 | C7 | 179.8° | 180.0° |
| C8 | N1 | C1 | C2 | 0.0° | 0.1° |
| C8 | N1 | C1 | HA | 180.0° | 180.0° |
| N1 | C8 | C3 | C2 | 0.1° | 0.3° |
| N1 | C8 | C3 | C4 | 179.8° | 179.6° |
| N1 | C8 | C3 | C7 | 179.9° | 179.8° |
| N1 | C8 | C7 | C6 | 179.9° | 180.0° |
| N1 | C8 | C7 | H7 | 0.0° | 0.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | HA | 0.1° | 0.1° |
| H1 | N1 | C8 | C3 | 179.9° | 179.8° |
| H1 | N1 | C8 | C7 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 179.8° | 179.5° |
| C1 | C2 | C3 | C8 | 0.1° | 0.4° |
| HA | C1 | C2 | C3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C8 | 179.8° | 179.0° |
| C2 | C3 | C4 | C5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 0.0° | 0.7° |
| C2 | C3 | C8 | C7 | 179.8° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C8 | C7 | 0.4° | 0.5° |
| C8 | C3 | C4 | C5 | 0.2° | 0.6° |
| C8 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.2° |
| C3 | C8 | C7 | H7 | 179.8° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 179.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| O2 | S | O3 | O4 | 109.8° | 123.2° |
| O2 | S | O4 | HB | 58.0° | 84.8° |
| O3 | S | O4 | HB | 56.7° | 152.0° |
