313
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C4 | S5 | sing | 1.81Å | 1.66Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | S5 | sing | 1.81Å | 1.66Å | |
| S5 | C6 | sing | 1.81Å | 1.66Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| S5 | HS5 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O3 | HO3 | 109.5° | 117.0° |
| O3 | C2 | C4 | 118.4° | 120.0° |
| O3 | C2 | O1 | 124.0° | 120.0° |
| C4 | C2 | O1 | 117.6° | 120.0° |
| C2 | C4 | S5 | 108.4° | 109.5° |
| C2 | C4 | H4 | 109.8° | 109.5° |
| C2 | C4 | H4A | 110.0° | 109.4° |
| S5 | C4 | H4 | 109.8° | 109.5° |
| S5 | C4 | H4A | 110.0° | 109.5° |
| C4 | S5 | C7 | 109.0° | 90.0° |
| C4 | S5 | C6 | 107.7° | 179.9° |
| C4 | S5 | HS5 | 110.9° | 90.0° |
| H4 | C4 | H4A | 108.7° | 109.4° |
| C7 | S5 | C6 | 109.3° | 90.0° |
| S5 | C7 | H7 | 109.5° | 109.5° |
| S5 | C7 | H7A | 109.5° | 109.5° |
| S5 | C7 | H7B | 109.5° | 109.5° |
| C7 | S5 | HS5 | 109.3° | 120.0° |
| S5 | C6 | H6 | 109.5° | 109.5° |
| S5 | C6 | H6A | 109.5° | 109.5° |
| S5 | C6 | H6B | 109.5° | 109.5° |
| C6 | S5 | HS5 | 110.6° | 90.1° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.4° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.4° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C4 | O1 | 179.6° | 180.0° |
| O3 | C2 | C4 | S5 | 45.2° | 180.0° |
| O3 | C2 | C4 | H4 | 74.8° | 60.0° |
| O3 | C2 | C4 | H4A | 165.6° | 60.0° |
| HO3 | O3 | C2 | C4 | 179.5° | 180.0° |
| HO3 | O3 | C2 | O1 | 0.0° | 0.0° |
| C2 | C4 | S5 | H4 | 120.0° | 120.1° |
| C2 | C4 | S5 | H4A | 120.4° | 120.0° |
| C2 | C4 | H4 | H4A | 120.4° | 120.0° |
| C2 | C4 | S5 | C7 | 164.0° | 60.0° |
| C2 | C4 | S5 | C6 | 77.4° | 19.5° |
| C2 | C4 | S5 | HS5 | 43.7° | 180.0° |
| O1 | C2 | C4 | S5 | 134.4° | 0.0° |
| O1 | C2 | C4 | H4 | 105.6° | 120.0° |
| O1 | C2 | C4 | H4A | 14.0° | 120.0° |
| S5 | C4 | H4 | H4A | 120.4° | 120.0° |
| C4 | S5 | C7 | C6 | 117.5° | 179.9° |
| C4 | S5 | C7 | HS5 | 121.3° | 90.0° |
| C4 | S5 | C6 | HS5 | 121.3° | 160.5° |
| C4 | S5 | C7 | H7 | 30.3° | 150.0° |
| C4 | S5 | C7 | H7A | 89.7° | 30.1° |
| C4 | S5 | C7 | H7B | 150.3° | 90.0° |
| C4 | S5 | C6 | H6 | 26.6° | 19.5° |
| C4 | S5 | C6 | H6A | 93.4° | 100.5° |
| C4 | S5 | C6 | H6B | 146.6° | 139.6° |
| H4 | C4 | S5 | C7 | 44.0° | 180.0° |
| H4 | C4 | S5 | C6 | 162.5° | 100.5° |
| H4 | C4 | S5 | HS5 | 76.3° | 59.9° |
| H4A | C4 | S5 | C7 | 75.6° | 60.0° |
| H4A | C4 | S5 | C6 | 43.0° | 139.5° |
| H4A | C4 | S5 | HS5 | 164.1° | 60.0° |
| C7 | S5 | C6 | HS5 | 120.4° | 120.0° |
| S5 | C7 | H7 | H7A | 120.0° | 120.0° |
| S5 | C7 | H7 | H7B | 120.0° | 120.1° |
| S5 | C7 | H7A | H7B | 120.0° | 120.1° |
| C7 | S5 | C6 | H6 | 91.7° | 60.0° |
| C7 | S5 | C6 | H6A | 148.2° | 180.0° |
| C7 | S5 | C6 | H6B | 28.3° | 60.1° |
| C6 | S5 | C7 | H7 | 147.9° | 30.0° |
| C6 | S5 | C7 | H7A | 27.8° | 150.0° |
| C6 | S5 | C7 | H7B | 92.2° | 90.0° |
| S5 | C6 | H6 | H6A | 120.0° | 120.0° |
| S5 | C6 | H6 | H6B | 120.0° | 120.1° |
| S5 | C6 | H6A | H6B | 120.0° | 120.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H7 | C7 | S5 | HS5 | 91.0° | 60.0° |
| H7A | C7 | S5 | HS5 | 149.0° | 59.9° |
| H7B | C7 | S5 | HS5 | 29.0° | 180.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H6 | C6 | S5 | HS5 | 147.9° | 180.0° |
| H6A | C6 | S5 | HS5 | 27.9° | 60.0° |
| H6B | C6 | S5 | HS5 | 92.1° | 60.0° |
