SOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.45Å | |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.47Å | 1.45Å | |
| N4 | S | sing | 1.66Å | 1.61Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| S | O1S | doub | 1.42Å | 1.46Å | |
| S | O2S | doub | 1.42Å | 1.46Å | |
| O4 | S | sing | 1.52Å | 1.68Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C6 | 106.1° | 114.2° |
| O1 | C2 | C3 | 100.0° | 109.2° |
| O1 | C2 | H21 | 112.8° | 109.6° |
| O1 | C2 | H22 | 112.8° | 109.5° |
| O1 | C6 | C5 | 101.8° | 109.2° |
| O1 | C6 | H61 | 112.1° | 109.5° |
| O1 | C6 | H62 | 112.1° | 109.5° |
| C3 | C2 | H21 | 112.8° | 109.5° |
| C3 | C2 | H22 | 112.8° | 109.5° |
| C2 | C3 | N4 | 119.4° | 108.3° |
| C2 | C3 | H31 | 106.3° | 109.7° |
| C2 | C3 | H32 | 106.3° | 109.7° |
| H21 | C2 | H22 | 106.0° | 109.6° |
| N4 | C3 | H31 | 106.3° | 109.7° |
| N4 | C3 | H32 | 106.3° | 109.7° |
| C3 | N4 | C5 | 104.5° | 118.1° |
| C3 | N4 | S | 125.7° | 121.0° |
| H31 | C3 | H32 | 112.5° | 109.8° |
| C5 | N4 | S | 126.6° | 121.0° |
| N4 | C5 | C6 | 120.9° | 108.4° |
| N4 | C5 | H51 | 105.9° | 109.7° |
| N4 | C5 | H52 | 105.9° | 109.7° |
| N4 | S | O1S | 106.5° | 106.4° |
| N4 | S | O2S | 106.5° | 106.4° |
| N4 | S | O4 | 114.1° | 107.2° |
| C6 | C5 | H51 | 105.8° | 109.7° |
| C6 | C5 | H52 | 105.8° | 109.7° |
| C5 | C6 | H61 | 112.1° | 109.5° |
| C5 | C6 | H62 | 112.1° | 109.5° |
| H51 | C5 | H52 | 112.8° | 109.7° |
| H61 | C6 | H62 | 106.8° | 109.6° |
| O1S | S | O2S | 111.7° | 123.2° |
| O1S | S | O4 | 109.0° | 106.4° |
| O2S | S | O4 | 109.0° | 106.4° |
| S | O4 | H9 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H21 | 120.0° | 120.0° |
| O1 | C2 | C3 | H22 | 120.0° | 119.9° |
| O1 | C2 | H21 | H22 | 123.8° | 120.1° |
| O1 | C2 | C3 | N4 | 61.3° | 52.3° |
| O1 | C2 | C3 | H31 | 58.7° | 172.0° |
| O1 | C2 | C3 | H32 | 178.7° | 67.3° |
| C2 | O1 | C6 | C5 | 74.5° | 62.6° |
| C2 | O1 | C6 | H61 | 45.5° | 177.4° |
| C2 | O1 | C6 | H62 | 165.5° | 57.3° |
| C6 | O1 | C2 | C3 | 76.7° | 62.6° |
| C6 | O1 | C2 | H21 | 163.3° | 57.3° |
| C6 | O1 | C2 | H22 | 43.3° | 177.5° |
| O1 | C6 | C5 | N4 | 56.8° | 52.3° |
| O1 | C6 | C5 | H61 | 120.0° | 119.9° |
| O1 | C6 | C5 | H62 | 120.0° | 119.9° |
| O1 | C6 | C5 | H51 | 63.2° | 172.0° |
| O1 | C6 | C5 | H52 | 176.9° | 67.4° |
| O1 | C6 | H61 | H62 | 123.1° | 120.1° |
| C3 | C2 | H21 | H22 | 123.8° | 120.1° |
| C2 | C3 | N4 | H31 | 120.0° | 119.7° |
| C2 | C3 | N4 | H32 | 120.0° | 119.7° |
| C2 | C3 | H31 | H32 | 115.9° | 120.6° |
| C2 | C3 | N4 | C5 | 42.0° | 50.6° |
| C2 | C3 | N4 | S | 157.5° | 129.4° |
| H21 | C2 | C3 | N4 | 178.7° | 67.7° |
| H21 | C2 | C3 | H31 | 61.3° | 52.0° |
| H21 | C2 | C3 | H32 | 58.7° | 172.7° |
| H22 | C2 | C3 | N4 | 58.7° | 172.2° |
| H22 | C2 | C3 | H31 | 178.7° | 68.2° |
| H22 | C2 | C3 | H32 | 61.3° | 52.5° |
| N4 | C3 | H31 | H32 | 115.9° | 120.6° |
| C3 | N4 | C5 | S | 160.2° | 180.0° |
| C3 | N4 | C5 | C6 | 39.2° | 50.5° |
| C3 | N4 | C5 | H51 | 80.8° | 170.3° |
| C3 | N4 | C5 | H52 | 159.2° | 69.2° |
| C3 | N4 | S | O1S | 126.2° | 156.5° |
| C3 | N4 | S | O2S | 6.9° | 23.5° |
| C3 | N4 | S | O4 | 113.5° | 90.0° |
| H31 | C3 | N4 | C5 | 77.9° | 170.2° |
| H31 | C3 | N4 | S | 82.5° | 9.8° |
| H32 | C3 | N4 | C5 | 162.0° | 69.2° |
| H32 | C3 | N4 | S | 37.6° | 110.9° |
| N4 | C5 | C6 | H51 | 120.0° | 119.8° |
| N4 | C5 | C6 | H52 | 120.0° | 119.7° |
| N4 | C5 | H51 | H52 | 115.3° | 120.5° |
| N4 | C5 | C6 | H61 | 63.1° | 172.2° |
| N4 | C5 | C6 | H62 | 176.8° | 67.6° |
| C5 | N4 | S | O1S | 30.0° | 23.5° |
| C5 | N4 | S | O2S | 149.3° | 156.5° |
| C5 | N4 | S | O4 | 90.3° | 90.0° |
| S | N4 | C5 | C6 | 160.6° | 129.4° |
| S | N4 | C5 | H51 | 79.4° | 9.7° |
| S | N4 | C5 | H52 | 40.5° | 110.9° |
| N4 | S | O1S | O2S | 115.9° | 123.0° |
| N4 | S | O1S | O4 | 123.5° | 114.0° |
| N4 | S | O2S | O4 | 123.5° | 114.0° |
| N4 | S | O4 | H9 | 118.8° | 180.0° |
| C6 | C5 | H51 | H52 | 115.3° | 120.5° |
| C5 | C6 | H61 | H62 | 123.1° | 120.1° |
| H51 | C5 | C6 | H61 | 176.8° | 68.1° |
| H51 | C5 | C6 | H62 | 56.8° | 52.1° |
| H52 | C5 | C6 | H61 | 56.9° | 52.5° |
| H52 | C5 | C6 | H62 | 63.2° | 172.7° |
| O1S | S | O2S | O4 | 120.6° | 123.0° |
| O1S | S | O4 | H9 | 0.0° | 66.5° |
| O2S | S | O4 | H9 | 122.3° | 66.5° |
