TL5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.42Å | 1.33Å | |
| C1 | S1 | sing | 1.79Å | 1.66Å | |
| C2 | C9 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.32Å | 1.33Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| S1 | C4 | sing | 1.84Å | 1.77Å | |
| C4 | C3 | sing | 1.52Å | 1.51Å | |
| C4 | C10 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | O2 | sing | 1.35Å | 1.33Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.33Å | 1.35Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | doub | 1.33Å | 1.33Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 123.3° | 128.2° |
| O1 | C1 | S1 | 120.9° | 128.2° |
| C2 | C1 | S1 | 115.8° | 103.5° |
| C1 | C2 | C9 | 122.2° | 119.4° |
| C1 | C2 | C3 | 113.1° | 121.3° |
| C1 | S1 | C4 | 92.1° | 97.9° |
| C9 | C2 | C3 | 124.7° | 119.3° |
| C2 | C9 | H91 | 107.7° | 109.4° |
| C2 | C9 | H92 | 122.2° | 109.4° |
| C2 | C9 | H93 | 107.7° | 109.5° |
| C2 | C3 | C4 | 113.6° | 116.3° |
| C2 | C3 | O2 | 124.1° | 121.8° |
| H91 | C9 | H92 | 107.7° | 109.4° |
| H91 | C9 | H93 | 102.1° | 109.5° |
| H92 | C9 | H93 | 107.7° | 109.5° |
| S1 | C4 | C3 | 104.0° | 100.9° |
| S1 | C4 | C10 | 112.8° | 111.2° |
| S1 | C4 | C5 | 108.2° | 111.1° |
| C3 | C4 | C10 | 109.5° | 111.1° |
| C3 | C4 | C5 | 110.5° | 111.1° |
| C4 | C3 | O2 | 122.2° | 121.9° |
| C10 | C4 | C5 | 111.6° | 111.0° |
| C4 | C10 | H101 | 111.0° | 109.4° |
| C4 | C10 | H102 | 112.8° | 109.5° |
| C4 | C10 | H103 | 111.0° | 109.5° |
| C4 | C5 | C6 | 124.2° | 120.0° |
| C4 | C5 | H5 | 124.1° | 120.0° |
| C3 | O2 | HO2 | 124.1° | 120.1° |
| H101 | C10 | H102 | 111.0° | 109.4° |
| H101 | C10 | H103 | 99.3° | 109.5° |
| H102 | C10 | H103 | 111.0° | 109.5° |
| C6 | C5 | H5 | 111.7° | 120.0° |
| C5 | C6 | C11 | 124.4° | 120.0° |
| C5 | C6 | C7 | 116.7° | 119.9° |
| C11 | C6 | C7 | 118.9° | 120.0° |
| C6 | C11 | H111 | 106.9° | 109.5° |
| C6 | C11 | H112 | 124.4° | 109.5° |
| C6 | C11 | H113 | 106.9° | 109.5° |
| C6 | C7 | C8 | 122.1° | 120.0° |
| C6 | C7 | H7 | 124.2° | 120.0° |
| H111 | C11 | H112 | 106.9° | 109.5° |
| H111 | C11 | H113 | 102.7° | 109.5° |
| H112 | C11 | H113 | 106.9° | 109.4° |
| C8 | C7 | H7 | 113.7° | 120.0° |
| C7 | C8 | C12 | 119.4° | 120.0° |
| C7 | C8 | H8 | 114.4° | 120.0° |
| C12 | C8 | H8 | 126.2° | 120.0° |
| C8 | C12 | H121 | 108.6° | 109.5° |
| C8 | C12 | H122 | 119.5° | 109.5° |
| C8 | C12 | H123 | 108.6° | 109.4° |
| H121 | C12 | H122 | 108.6° | 109.5° |
| H121 | C12 | H123 | 101.4° | 109.4° |
| H122 | C12 | H123 | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | S1 | 179.7° | 180.0° |
| O1 | C1 | C2 | C9 | 2.8° | 0.0° |
| O1 | C1 | C2 | C3 | 177.6° | 180.0° |
| O1 | C1 | S1 | C4 | 175.1° | 180.0° |
| C1 | C2 | C9 | C3 | 179.5° | 179.9° |
| C1 | C2 | C9 | H91 | 54.7° | 0.1° |
| C1 | C2 | C9 | H92 | 180.0° | 120.0° |
| C1 | C2 | C9 | H93 | 54.7° | 120.0° |
| C2 | C1 | S1 | C4 | 4.6° | 0.0° |
| C1 | C2 | C3 | C4 | 10.5° | 0.0° |
| C1 | C2 | C3 | O2 | 169.2° | 180.0° |
| S1 | C1 | C2 | C9 | 176.9° | 180.0° |
| S1 | C1 | C2 | C3 | 2.7° | 0.0° |
| C1 | S1 | C4 | C3 | 9.2° | 0.0° |
| C1 | S1 | C4 | C10 | 109.3° | 117.9° |
| C1 | S1 | C4 | C5 | 126.7° | 117.9° |
| C2 | C9 | H91 | H92 | 133.6° | 119.9° |
| C2 | C9 | H91 | H93 | 113.2° | 120.1° |
| C2 | C9 | H92 | H93 | 125.3° | 120.1° |
| C9 | C2 | C3 | C4 | 169.1° | 180.0° |
| C9 | C2 | C3 | O2 | 11.3° | 0.1° |
| C3 | C2 | C9 | H91 | 125.7° | 180.0° |
| C3 | C2 | C9 | H92 | 0.4° | 60.1° |
| C3 | C2 | C9 | H93 | 124.8° | 60.0° |
| C2 | C3 | C4 | S1 | 12.8° | 0.0° |
| C2 | C3 | C4 | O2 | 179.7° | 179.9° |
| C2 | C3 | C4 | C10 | 108.0° | 118.0° |
| C2 | C3 | C4 | C5 | 128.7° | 117.9° |
| C2 | C3 | O2 | HO2 | 180.0° | 0.1° |
| H91 | C9 | H92 | H93 | 109.4° | 120.0° |
| S1 | C4 | C3 | C10 | 120.8° | 118.0° |
| S1 | C4 | C3 | C5 | 115.9° | 117.9° |
| S1 | C4 | C10 | C5 | 122.1° | 124.3° |
| S1 | C4 | C3 | O2 | 166.9° | 180.0° |
| S1 | C4 | C10 | H101 | 54.7° | 55.2° |
| S1 | C4 | C10 | H102 | 180.0° | 64.7° |
| S1 | C4 | C10 | H103 | 54.7° | 175.2° |
| S1 | C4 | C5 | C6 | 60.3° | 173.9° |
| S1 | C4 | C5 | H5 | 119.8° | 6.1° |
| C3 | C4 | C10 | C5 | 122.6° | 124.2° |
| C4 | C3 | O2 | HO2 | 0.3° | 180.0° |
| C3 | C4 | C10 | H101 | 60.6° | 166.8° |
| C3 | C4 | C10 | H102 | 64.7° | 46.9° |
| C3 | C4 | C10 | H103 | 170.0° | 73.2° |
| C3 | C4 | C5 | C6 | 173.5° | 74.6° |
| C3 | C4 | C5 | H5 | 6.5° | 105.4° |
| C10 | C4 | C3 | O2 | 72.4° | 62.1° |
| C4 | C10 | H101 | H102 | 126.3° | 119.9° |
| C4 | C10 | H101 | H103 | 116.8° | 120.1° |
| C4 | C10 | H102 | H103 | 125.3° | 120.1° |
| C10 | C4 | C5 | C6 | 64.4° | 49.6° |
| C10 | C4 | C5 | H5 | 115.5° | 130.4° |
| C5 | C4 | C3 | O2 | 51.0° | 62.0° |
| C5 | C4 | C10 | H101 | 176.8° | 69.1° |
| C5 | C4 | C10 | H102 | 57.9° | 171.0° |
| C5 | C4 | C10 | H103 | 67.4° | 50.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 1.4° | 8.0° |
| C4 | C5 | C6 | C7 | 179.9° | 172.0° |
| H101 | C10 | H102 | H103 | 109.5° | 120.0° |
| C5 | C6 | C11 | C7 | 178.5° | 180.0° |
| C5 | C6 | C11 | H111 | 54.7° | 5.6° |
| C5 | C6 | C11 | H112 | 180.0° | 125.6° |
| C5 | C6 | C11 | H113 | 54.7° | 114.5° |
| C5 | C6 | C7 | C8 | 178.7° | 180.0° |
| C5 | C6 | C7 | H7 | 1.3° | 0.1° |
| H5 | C5 | C6 | C11 | 178.6° | 172.0° |
| H5 | C5 | C6 | C7 | 0.0° | 8.0° |
| C6 | C11 | H111 | H112 | 135.3° | 120.0° |
| C6 | C11 | H111 | H113 | 112.4° | 120.0° |
| C6 | C11 | H112 | H113 | 125.3° | 120.0° |
| C11 | C6 | C7 | C8 | 0.1° | 0.1° |
| C11 | C6 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C11 | H111 | 123.8° | 174.4° |
| C7 | C6 | C11 | H112 | 1.5° | 54.4° |
| C7 | C6 | C11 | H113 | 126.8° | 65.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C12 | 179.1° | 180.0° |
| C6 | C7 | C8 | H8 | 0.9° | 0.1° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| C7 | C8 | C12 | H8 | 180.0° | 179.9° |
| C7 | C8 | C12 | H121 | 54.7° | 180.0° |
| C7 | C8 | C12 | H122 | 180.0° | 59.9° |
| C7 | C8 | C12 | H123 | 54.7° | 60.1° |
| H7 | C7 | C8 | C12 | 0.9° | 0.1° |
| H7 | C7 | C8 | H8 | 179.1° | 180.0° |
| C8 | C12 | H121 | H122 | 131.4° | 120.0° |
| C8 | C12 | H121 | H123 | 114.3° | 119.9° |
| C8 | C12 | H122 | H123 | 125.3° | 120.0° |
| H8 | C8 | C12 | H121 | 125.3° | 0.1° |
| H8 | C8 | C12 | H122 | 0.0° | 120.0° |
| H8 | C8 | C12 | H123 | 125.3° | 120.0° |
| H121 | C12 | H122 | H123 | 109.5° | 120.0° |
