TLJ
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 | 1.44Å | |
| O1 | C12 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C4 | doub | 1.33Å | 1.38Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | C12 | sing | 1.51Å | 1.55Å | |
| C7 | C8 | sing | 1.41Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C12 | doub | 1.32Å | 1.34Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| 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 | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 133.6° | 120.0° |
| C1 | C | H | 120.0° | 120.0° |
| C1 | C | HA | 120.0° | 120.0° |
| C | C1 | H1 | 113.2° | 120.0° |
| O | C7 | S | 120.0° | 126.4° |
| O | C7 | C8 | 128.5° | 126.5° |
| C5 | S | C7 | 94.4° | 94.6° |
| S | C5 | C4 | 112.4° | 110.5° |
| S | C5 | C6 | 108.0° | 110.5° |
| S | C5 | C12 | 101.4° | 104.1° |
| S | C7 | C8 | 110.0° | 107.2° |
| C1 | C2 | C3 | 118.5° | 120.0° |
| C1 | C2 | C4 | 123.4° | 120.0° |
| C2 | C1 | H1 | 113.2° | 120.0° |
| O1 | C12 | C5 | 115.5° | 122.6° |
| O1 | C12 | C8 | 125.0° | 122.7° |
| C12 | O1 | HO1 | 109.5° | 117.0° |
| C3 | C2 | C4 | 118.1° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.4° |
| C2 | C3 | H3B | 109.5° | 109.4° |
| C2 | C4 | C5 | 127.2° | 120.0° |
| C2 | C4 | H4 | 116.4° | 120.0° |
| C4 | C5 | C6 | 113.0° | 110.5° |
| C4 | C5 | C12 | 113.4° | 110.5° |
| C5 | C4 | H4 | 116.4° | 120.0° |
| C6 | C5 | C12 | 107.8° | 110.6° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C5 | C6 | H6B | 109.5° | 109.5° |
| C5 | C12 | C8 | 119.4° | 114.7° |
| C7 | C8 | C9 | 121.6° | 120.3° |
| C7 | C8 | C12 | 113.4° | 119.4° |
| C9 | C8 | C12 | 124.4° | 120.3° |
| C8 | C9 | C10 | 111.8° | 109.5° |
| C8 | C9 | H9 | 108.9° | 109.5° |
| C8 | C9 | H9A | 108.9° | 109.5° |
| C9 | C10 | C11 | 108.3° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| C10 | C9 | H9A | 108.9° | 109.4° |
| C9 | C10 | H10 | 109.8° | 109.5° |
| C9 | C10 | H10A | 109.8° | 109.4° |
| C11 | C10 | H10 | 109.8° | 109.5° |
| C11 | C10 | H10A | 109.7° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11B | 109.5° | 109.5° |
| H | C | HA | 120.0° | 120.0° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.4° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 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 | 1.4° | 0.0° |
| C | C1 | C2 | C4 | 175.4° | 180.0° |
| C1 | C | H | HA | 180.0° | 179.8° |
| O | C7 | S | C5 | 166.5° | 180.0° |
| O | C7 | S | C8 | 167.2° | 180.0° |
| O | C7 | C8 | C9 | 15.8° | 0.1° |
| O | C7 | C8 | C12 | 172.2° | 180.0° |
| S | C5 | C12 | O1 | 163.2° | 180.0° |
| S | C5 | C4 | C2 | 54.7° | 38.0° |
| S | C5 | C4 | C6 | 122.6° | 122.6° |
| S | C5 | C4 | C12 | 114.3° | 114.7° |
| S | C5 | C6 | C12 | 108.9° | 114.7° |
| C5 | S | C7 | C8 | 0.7° | 0.0° |
| S | C5 | C12 | C8 | 12.0° | 0.0° |
| S | C5 | C4 | H4 | 125.3° | 142.1° |
| S | C5 | C6 | H6 | 180.0° | 58.5° |
| S | C5 | C6 | H6A | 60.0° | 178.6° |
| S | C5 | C6 | H6B | 60.0° | 61.4° |
| C7 | S | C5 | C4 | 127.6° | 118.7° |
| C7 | S | C5 | C6 | 107.0° | 118.8° |
| C7 | S | C5 | C12 | 6.2° | 0.0° |
| S | C7 | C8 | C9 | 178.4° | 180.0° |
| S | C7 | C8 | C12 | 6.4° | 0.0° |
| C1 | C2 | C3 | C4 | 177.0° | 180.0° |
| C1 | C2 | C4 | C5 | 177.5° | 172.6° |
| C2 | C1 | C | H | 0.0° | 180.0° |
| C2 | C1 | C | HA | 180.0° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 87.0° |
| C1 | C2 | C3 | H3A | 60.0° | 152.9° |
| C1 | C2 | C3 | H3B | 60.0° | 32.9° |
| C1 | C2 | C4 | H4 | 2.5° | 7.5° |
| O1 | C12 | C5 | C4 | 42.5° | 61.3° |
| O1 | C12 | C5 | C6 | 83.4° | 61.4° |
| O1 | C12 | C5 | C8 | 175.3° | 179.9° |
| O1 | C12 | C8 | C7 | 162.1° | 179.9° |
| O1 | C12 | C8 | C9 | 9.6° | 0.0° |
| C3 | C2 | C4 | C5 | 0.7° | 7.4° |
| C3 | C2 | C1 | H1 | 178.6° | 180.0° |
| 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 | 179.3° | 172.5° |
| C2 | C4 | C5 | H4 | 180.0° | 179.9° |
| C2 | C4 | C5 | C6 | 67.9° | 84.6° |
| C2 | C4 | C5 | C12 | 169.0° | 152.7° |
| C4 | C2 | C1 | H1 | 4.6° | 0.0° |
| C4 | C2 | C3 | H3 | 3.0° | 92.9° |
| C4 | C2 | C3 | H3A | 123.0° | 27.1° |
| C4 | C2 | C3 | H3B | 117.0° | 147.1° |
| C4 | C5 | C6 | C12 | 126.1° | 122.7° |
| C4 | C5 | C12 | C8 | 132.8° | 118.6° |
| C4 | C5 | C6 | H6 | 55.0° | 178.9° |
| C4 | C5 | C6 | H6A | 65.0° | 58.8° |
| C4 | C5 | C6 | H6B | 175.0° | 61.2° |
| C6 | C5 | C12 | C8 | 101.3° | 118.7° |
| C6 | C5 | C4 | H4 | 112.1° | 95.3° |
| 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 | C12 | C8 | C7 | 12.7° | 0.0° |
| C5 | C12 | C8 | C9 | 175.6° | 179.9° |
| C5 | C12 | O1 | HO1 | 180.0° | 180.0° |
| C12 | C5 | C4 | H4 | 11.0° | 27.4° |
| C12 | C5 | C6 | H6 | 71.1° | 56.2° |
| C12 | C5 | C6 | H6A | 168.9° | 63.9° |
| C12 | C5 | C6 | H6B | 48.8° | 176.1° |
| C7 | C8 | C9 | C12 | 171.1° | 180.0° |
| C7 | C8 | C9 | C10 | 83.8° | 85.1° |
| C7 | C8 | C9 | H9 | 155.9° | 35.0° |
| C7 | C8 | C9 | H9A | 36.6° | 155.0° |
| C8 | C9 | C10 | H9 | 120.4° | 120.0° |
| C8 | C9 | C10 | H9A | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 98.4° | 180.0° |
| C8 | C9 | H9 | H9A | 118.9° | 120.0° |
| C8 | C9 | C10 | H10 | 21.4° | 60.0° |
| C8 | C9 | C10 | H10A | 141.8° | 60.0° |
| C12 | C8 | C9 | C10 | 87.3° | 95.0° |
| C8 | C12 | O1 | HO1 | 5.0° | 0.1° |
| C12 | C8 | C9 | H9 | 33.0° | 145.0° |
| C12 | C8 | C9 | H9A | 152.3° | 25.0° |
| C9 | C10 | C11 | H10 | 119.8° | 120.0° |
| C9 | C10 | C11 | H10A | 119.8° | 120.0° |
| C10 | C9 | H9 | H9A | 118.9° | 120.0° |
| C9 | C10 | H10 | H10A | 120.6° | 120.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11A | 60.0° | 60.0° |
| C9 | C10 | C11 | H11B | 60.0° | 60.0° |
| C11 | C10 | C9 | H9 | 141.2° | 60.0° |
| C11 | C10 | C9 | H9A | 22.0° | 60.0° |
| C11 | C10 | H10 | H10A | 120.5° | 120.0° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| H | C | C1 | H1 | 180.0° | 0.1° |
| HA | C | C1 | H1 | 0.0° | 179.7° |
| H3 | C3 | H3A | H3B | 119.9° | 120.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 98.9° | 180.0° |
| H9 | C9 | C10 | H10A | 21.5° | 60.0° |
| H9A | C9 | C10 | H10 | 141.8° | 60.0° |
| H9A | C9 | C10 | H10A | 97.8° | NaN° |
| H10 | C10 | C11 | H11 | 60.2° | 60.0° |
| H10 | C10 | C11 | H11A | 179.8° | 180.0° |
| H10 | C10 | C11 | H11B | 59.8° | 60.0° |
| H10A | C10 | C11 | H11 | 60.2° | 60.0° |
| H10A | C10 | C11 | H11A | 59.8° | 60.0° |
| H10A | C10 | C11 | H11B | 179.8° | 180.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
