S2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C7 | sing | 1.43Å | 1.41Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.77Å | |
| N | S | sing | 1.66Å | 1.59Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C7 | C6 | 110.4° | 109.5° |
| O | C7 | H9 | 109.2° | 109.5° |
| O | C7 | H10 | 109.2° | 109.4° |
| C7 | O | H11 | 109.5° | 114.1° |
| C7 | C6 | C5 | 111.3° | 109.5° |
| C7 | C6 | H7 | 109.0° | 109.5° |
| C7 | C6 | H8 | 109.0° | 109.4° |
| C6 | C7 | H9 | 109.2° | 109.5° |
| C6 | C7 | H10 | 109.2° | 109.5° |
| C6 | C5 | C | 120.7° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C5 | C6 | H7 | 109.0° | 109.5° |
| C5 | C6 | H8 | 109.0° | 109.5° |
| C | C5 | C4 | 118.4° | 120.0° |
| C5 | C | C1 | 121.2° | 120.0° |
| C5 | C | H6 | 119.4° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.1° |
| C5 | C4 | H5 | 119.3° | 120.0° |
| C | C1 | C2 | 119.5° | 120.0° |
| C | C1 | H3 | 120.3° | 120.0° |
| C1 | C | H6 | 119.4° | 120.0° |
| C4 | C3 | C2 | 119.4° | 120.0° |
| C4 | C3 | H4 | 120.3° | 120.1° |
| C3 | C4 | H5 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | S | 119.7° | 120.0° |
| C2 | C1 | H3 | 120.2° | 120.0° |
| C3 | C2 | S | 119.9° | 120.0° |
| C2 | C3 | H4 | 120.3° | 119.9° |
| C2 | S | N | 108.2° | 107.2° |
| C2 | S | O2 | 106.9° | 106.4° |
| C2 | S | O1 | 107.1° | 106.4° |
| N | S | O2 | 108.3° | 106.4° |
| N | S | O1 | 108.2° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.5° | 120.0° |
| O2 | S | O1 | 117.9° | 123.2° |
| H1 | N | H2 | 109.5° | 120.0° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C7 | C6 | H9 | 120.1° | 120.0° |
| O | C7 | C6 | H10 | 120.2° | 120.0° |
| O | C7 | C6 | C5 | 76.7° | 180.0° |
| O | C7 | C6 | H7 | 163.1° | 60.0° |
| O | C7 | C6 | H8 | 43.6° | 60.0° |
| O | C7 | H9 | H10 | 119.6° | 119.9° |
| C7 | C6 | C5 | H7 | 120.3° | 120.0° |
| C7 | C6 | C5 | H8 | 120.3° | 120.0° |
| C7 | C6 | C5 | C | 116.5° | 90.0° |
| C7 | C6 | C5 | C4 | 63.8° | 89.9° |
| C7 | C6 | H7 | H8 | 119.2° | 120.0° |
| C6 | C7 | H9 | H10 | 119.6° | 120.0° |
| C6 | C7 | O | H11 | 180.0° | 180.0° |
| C6 | C5 | C | C4 | 179.7° | 179.8° |
| C6 | C5 | C | C1 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C6 | C5 | C4 | H5 | 0.5° | 0.1° |
| C6 | C5 | C | H6 | 0.4° | 0.2° |
| C5 | C6 | H7 | H8 | 119.2° | 120.0° |
| C5 | C6 | C7 | H9 | 43.5° | 60.0° |
| C5 | C6 | C7 | H10 | 163.2° | 60.0° |
| C5 | C | C1 | H6 | 180.0° | 179.8° |
| C | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C | C1 | C2 | 0.1° | 0.0° |
| C5 | C | C1 | H3 | 179.9° | 179.9° |
| C | C5 | C4 | H5 | 179.8° | 179.8° |
| C | C5 | C6 | H7 | 123.2° | 150.0° |
| C | C5 | C6 | H8 | 3.8° | 30.0° |
| C4 | C5 | C | C1 | 0.1° | 0.2° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C | H6 | 179.9° | 180.0° |
| C4 | C5 | C6 | H7 | 56.5° | 30.1° |
| C4 | C5 | C6 | H8 | 175.9° | 150.2° |
| C | C1 | C2 | H3 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.2° | 0.3° |
| C | C1 | C2 | S | 174.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | S | 174.4° | 180.0° |
| C1 | C2 | C3 | S | 174.6° | 179.7° |
| C1 | C2 | S | N | 135.9° | 90.0° |
| C1 | C2 | S | O2 | 19.5° | 23.5° |
| C1 | C2 | S | O1 | 107.6° | 156.4° |
| C1 | C2 | C3 | H4 | 179.8° | 179.7° |
| C2 | C1 | C | H6 | 179.9° | 179.7° |
| C3 | C2 | S | N | 49.4° | 90.3° |
| C3 | C2 | S | O2 | 165.8° | 156.2° |
| C3 | C2 | S | O1 | 67.0° | 23.3° |
| C3 | C2 | C1 | H3 | 179.8° | 179.7° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | S | N | O2 | 115.5° | 113.5° |
| C2 | S | N | O1 | 115.7° | 113.6° |
| C2 | S | O2 | O1 | 120.5° | 122.9° |
| C2 | S | N | H1 | 180.0° | 0.0° |
| C2 | S | N | H2 | 60.0° | 179.9° |
| S | C2 | C1 | H3 | 5.6° | 0.0° |
| S | C2 | C3 | H4 | 5.6° | 0.0° |
| N | S | O2 | O1 | 123.1° | 123.0° |
| S | N | H1 | H2 | 120.0° | 179.9° |
| O2 | S | N | H1 | 64.5° | 113.5° |
| O2 | S | N | H2 | 55.5° | 66.4° |
| O1 | S | N | H1 | 64.2° | 113.6° |
| O1 | S | N | H2 | 175.7° | 66.5° |
| H3 | C1 | C | H6 | 0.1° | 0.3° |
| H4 | C3 | C4 | H5 | 0.0° | 0.0° |
| H7 | C6 | C7 | H9 | 76.8° | 180.0° |
| H7 | C6 | C7 | H10 | 42.9° | 60.0° |
| H8 | C6 | C7 | H9 | 163.8° | 60.0° |
| H8 | C6 | C7 | H10 | 76.5° | 180.0° |
| H9 | C7 | O | H11 | 59.9° | 59.9° |
| H10 | C7 | O | H11 | 59.8° | 60.0° |
