TLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.33Å | 1.34Å | |
| O | C7 | doub | 1.22Å | 1.19Å | |
| S | C5 | sing | 1.82Å | 1.89Å | |
| S | C7 | sing | 1.77Å | 1.80Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| O1 | C11 | sing | 1.35Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | doub | 1.33Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C11 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.41Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C11 | doub | 1.32Å | 1.34Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C | HA | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 129.4° | 120.0° |
| C1 | C | H | 120.0° | 120.0° |
| C1 | C | HA | 120.0° | 120.0° |
| C | C1 | H1 | 115.3° | 120.0° |
| O | C7 | S | 117.4° | 126.5° |
| O | C7 | C8 | 131.8° | 126.4° |
| C5 | S | C7 | 93.2° | 94.7° |
| S | C5 | C4 | 112.5° | 110.5° |
| S | C5 | C6 | 105.4° | 110.5° |
| S | C5 | C11 | 103.3° | 104.1° |
| S | C7 | C8 | 110.3° | 107.1° |
| C1 | C2 | C3 | 117.9° | 120.0° |
| C1 | C2 | C4 | 123.9° | 120.0° |
| C2 | C1 | H1 | 115.3° | 120.0° |
| O1 | C11 | C5 | 116.4° | 122.6° |
| O1 | C11 | C8 | 124.4° | 122.6° |
| C11 | O1 | HO1 | 109.5° | 117.0° |
| C3 | C2 | C4 | 118.2° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.4° | 109.4° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C2 | C4 | C5 | 127.3° | 120.0° |
| C2 | C4 | H4 | 116.4° | 120.0° |
| C4 | C5 | C6 | 112.7° | 110.5° |
| C4 | C5 | C11 | 111.8° | 110.5° |
| C5 | C4 | H4 | 116.4° | 120.0° |
| C6 | C5 | C11 | 110.5° | 110.6° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.4° |
| C5 | C6 | H6B | 109.4° | 109.5° |
| C5 | C11 | C8 | 118.9° | 114.8° |
| C7 | C8 | C9 | 122.7° | 120.3° |
| C7 | C8 | C11 | 113.7° | 119.4° |
| C9 | C8 | C11 | 123.6° | 120.3° |
| C8 | C9 | C10 | 112.9° | 109.5° |
| C8 | C9 | H9 | 108.6° | 109.5° |
| C8 | C9 | H9A | 108.6° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C10 | C9 | H9A | 108.6° | 109.4° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.4° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| H | C | HA | 120.0° | 120.0° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 3.1° | 0.0° |
| C | C1 | C2 | C4 | 175.0° | 180.0° |
| C1 | C | H | HA | 180.0° | 179.7° |
| O | C7 | S | C5 | 171.5° | 180.0° |
| O | C7 | S | C8 | 173.5° | 180.0° |
| O | C7 | C8 | C9 | 7.8° | 0.0° |
| O | C7 | C8 | C11 | 174.5° | 180.0° |
| S | C5 | C11 | O1 | 165.6° | 180.0° |
| S | C5 | C4 | C2 | 46.5° | 38.0° |
| S | C5 | C4 | C6 | 119.0° | 122.6° |
| S | C5 | C4 | C11 | 115.8° | 114.7° |
| S | C5 | C6 | C11 | 111.0° | 114.7° |
| C5 | S | C7 | C8 | 2.0° | 0.0° |
| S | C5 | C11 | C8 | 7.9° | 0.0° |
| S | C5 | C4 | H4 | 133.4° | 142.0° |
| S | C5 | C6 | H6 | 180.0° | 58.5° |
| S | C5 | C6 | H6A | 60.0° | 178.5° |
| S | C5 | C6 | H6B | 60.0° | 61.4° |
| C7 | S | C5 | C4 | 125.8° | 118.7° |
| C7 | S | C5 | C6 | 111.0° | 118.8° |
| C7 | S | C5 | C11 | 5.0° | 0.0° |
| S | C7 | C8 | C9 | 180.0° | 180.0° |
| S | C7 | C8 | C11 | 2.3° | 0.0° |
| C1 | C2 | C3 | C4 | 178.3° | 180.0° |
| C1 | C2 | C4 | C5 | 176.6° | 172.6° |
| C2 | C1 | C | H | 0.0° | 0.0° |
| C2 | C1 | C | HA | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 180.0° | 87.0° |
| C1 | C2 | C3 | H3A | 60.0° | 152.9° |
| C1 | C2 | C3 | H3B | 60.0° | 33.0° |
| C1 | C2 | C4 | H4 | 3.4° | 7.4° |
| O1 | C11 | C5 | C4 | 44.4° | 61.4° |
| O1 | C11 | C5 | C6 | 82.1° | 61.3° |
| O1 | C11 | C5 | C8 | 173.5° | 180.0° |
| O1 | C11 | C8 | C7 | 165.9° | 180.0° |
| O1 | C11 | C8 | C9 | 11.8° | 0.0° |
| C3 | C2 | C4 | C5 | 5.2° | 7.4° |
| C3 | C2 | C1 | H1 | 176.9° | 179.9° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 174.8° | 172.6° |
| C2 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C4 | C5 | C6 | 72.5° | 84.6° |
| C2 | C4 | C5 | C11 | 162.3° | 152.6° |
| C4 | C2 | C1 | H1 | 4.9° | 0.0° |
| C4 | C2 | C3 | H3 | 1.8° | 92.9° |
| C4 | C2 | C3 | H3A | 118.2° | 27.1° |
| C4 | C2 | C3 | H3B | 121.7° | 147.0° |
| C4 | C5 | C6 | C11 | 125.9° | 122.7° |
| C4 | C5 | C11 | C8 | 129.1° | 118.6° |
| C4 | C5 | C6 | H6 | 56.9° | 178.9° |
| C4 | C5 | C6 | H6A | 63.1° | 58.9° |
| C4 | C5 | C6 | H6B | 176.9° | 61.1° |
| C6 | C5 | C11 | C8 | 104.4° | 118.7° |
| C6 | C5 | C4 | H4 | 107.5° | 95.4° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6B | 120.0° | 120.0° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C5 | C11 | C8 | C7 | 7.0° | 0.0° |
| C5 | C11 | C8 | C9 | 175.3° | 180.0° |
| C5 | C11 | O1 | HO1 | 180.0° | 180.0° |
| C11 | C5 | C4 | H4 | 17.7° | 27.4° |
| C11 | C5 | C6 | H6 | 69.1° | 56.2° |
| C11 | C5 | C6 | H6A | 171.0° | 63.8° |
| C11 | C5 | C6 | H6B | 51.0° | 176.1° |
| C7 | C8 | C9 | C11 | 177.5° | 180.0° |
| C7 | C8 | C9 | C10 | 51.9° | 85.0° |
| C7 | C8 | C9 | H9 | 172.5° | 35.0° |
| C7 | C8 | C9 | H9A | 68.5° | 155.0° |
| C8 | C9 | C10 | H9 | 120.5° | 120.0° |
| C8 | C9 | C10 | H9A | 120.5° | 120.0° |
| C8 | C9 | H9 | H9A | 118.4° | 120.1° |
| C8 | C9 | C10 | H10 | 180.0° | 60.0° |
| C8 | C9 | C10 | H10A | 60.0° | 60.0° |
| C8 | C9 | C10 | H10B | 60.0° | 180.0° |
| C11 | C8 | C9 | C10 | 125.6° | 95.0° |
| C8 | C11 | O1 | HO1 | 6.9° | 0.0° |
| C11 | C8 | C9 | H9 | 5.0° | 145.0° |
| C11 | C8 | C9 | H9A | 114.0° | 25.0° |
| C10 | C9 | H9 | H9A | 118.4° | 119.9° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| H | C | C1 | H1 | 180.0° | 180.0° |
| HA | C | C1 | H1 | 0.0° | 0.4° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 59.5° | 179.9° |
| H9 | C9 | C10 | H10A | 179.5° | 60.0° |
| H9 | C9 | C10 | H10B | 60.5° | 60.0° |
| H9A | C9 | C10 | H10 | 59.5° | 60.0° |
| H9A | C9 | C10 | H10A | 60.5° | 180.0° |
| H9A | C9 | C10 | H10B | 179.5° | 59.9° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
