TLM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.79Å | 1.77Å | |
| S1 | C4 | sing | 1.84Å | 1.86Å | |
| C1 | C2 | sing | 1.42Å | 1.44Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | doub | 1.32Å | 1.35Å | |
| C2 | C9 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.52Å | 1.53Å | |
| C3 | O2 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C10 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | doub | 1.33Å | 1.36Å | |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.47Å | 1.49Å | |
| C6 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.33Å | 1.33Å | |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C8 | H82 | sing | 1.08Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C4 | 93.7° | 97.9° |
| S1 | C1 | C2 | 111.7° | 103.5° |
| S1 | C1 | O1 | 121.6° | 128.2° |
| S1 | C4 | C3 | 102.0° | 101.0° |
| S1 | C4 | C5 | 109.0° | 111.1° |
| S1 | C4 | C10 | 109.1° | 111.1° |
| C2 | C1 | O1 | 126.7° | 128.2° |
| C1 | C2 | C3 | 112.5° | 121.3° |
| C1 | C2 | C9 | 121.4° | 119.3° |
| C3 | C2 | C9 | 126.1° | 119.4° |
| C2 | C3 | C4 | 119.8° | 116.3° |
| C2 | C3 | O2 | 121.5° | 121.8° |
| C2 | C9 | H91 | 121.4° | 109.6° |
| C2 | C9 | H92 | 107.9° | 109.4° |
| C2 | C9 | H93 | 107.9° | 109.5° |
| C4 | C3 | O2 | 118.7° | 121.9° |
| C3 | C4 | C5 | 117.0° | 111.2° |
| C3 | C4 | C10 | 108.8° | 111.1° |
| C3 | O2 | HO2 | 121.6° | 119.9° |
| C5 | C4 | C10 | 110.4° | 111.0° |
| C4 | C5 | C6 | 133.0° | 120.0° |
| C4 | C5 | H51 | 121.3° | 120.0° |
| C4 | C10 | H101 | 109.1° | 109.5° |
| C4 | C10 | H102 | 112.3° | 109.5° |
| C4 | C10 | H103 | 112.3° | 109.5° |
| C6 | C5 | H51 | 105.7° | 120.1° |
| C5 | C6 | C7 | 116.3° | 120.0° |
| C5 | C6 | C11 | 125.8° | 120.0° |
| C7 | C6 | C11 | 117.9° | 120.0° |
| C6 | C7 | C8 | 127.9° | 120.0° |
| C6 | C7 | H71 | 122.6° | 120.0° |
| C6 | C11 | H111 | 125.8° | 109.5° |
| C6 | C11 | H112 | 106.4° | 109.5° |
| C6 | C11 | H113 | 106.4° | 109.5° |
| C8 | C7 | H71 | 109.5° | 120.0° |
| C7 | C8 | H81 | 109.6° | 120.0° |
| C7 | C8 | H82 | 127.9° | 120.0° |
| H81 | C8 | H82 | 122.5° | 120.0° |
| H91 | C9 | H92 | 108.0° | 109.5° |
| H91 | C9 | H93 | 107.9° | 109.5° |
| H92 | C9 | H93 | 102.0° | 109.4° |
| H101 | C10 | H102 | 112.3° | 109.4° |
| H101 | C10 | H103 | 112.4° | 109.4° |
| H102 | C10 | H103 | 98.1° | 109.4° |
| H111 | C11 | H112 | 106.4° | 109.5° |
| H111 | C11 | H113 | 106.5° | 109.5° |
| H112 | C11 | H113 | 103.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | O1 | 179.9° | 180.0° |
| S1 | C1 | C2 | C3 | 3.8° | 0.0° |
| S1 | C1 | C2 | C9 | 176.2° | 180.0° |
| C1 | S1 | C4 | C3 | 5.0° | 0.0° |
| C1 | S1 | C4 | C5 | 129.3° | 118.0° |
| C1 | S1 | C4 | C10 | 110.0° | 118.0° |
| C4 | S1 | C1 | C2 | 5.3° | 0.0° |
| C4 | S1 | C1 | O1 | 174.6° | 180.0° |
| S1 | C4 | C3 | C2 | 4.2° | 0.0° |
| S1 | C4 | C3 | C5 | 118.8° | 118.0° |
| S1 | C4 | C3 | C10 | 115.3° | 117.9° |
| S1 | C4 | C3 | O2 | 175.6° | 180.0° |
| S1 | C4 | C5 | C10 | 119.9° | 124.2° |
| S1 | C4 | C5 | C6 | 47.0° | 47.7° |
| S1 | C4 | C5 | H51 | 133.0° | 132.2° |
| S1 | C4 | C10 | H101 | 180.0° | 65.3° |
| S1 | C4 | C10 | H102 | 54.8° | 54.7° |
| S1 | C4 | C10 | H103 | 54.7° | 174.7° |
| C1 | C2 | C3 | C9 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | O2 | 179.2° | 180.0° |
| C1 | C2 | C9 | H91 | 180.0° | 0.1° |
| C1 | C2 | C9 | H92 | 54.7° | 120.1° |
| C1 | C2 | C9 | H93 | 54.8° | 120.0° |
| O1 | C1 | C2 | C3 | 176.1° | 180.0° |
| O1 | C1 | C2 | C9 | 3.8° | 0.0° |
| C2 | C3 | C4 | O2 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 122.9° | 118.0° |
| C2 | C3 | C4 | C10 | 111.1° | 117.9° |
| C3 | C2 | C9 | H91 | 0.0° | 179.9° |
| C3 | C2 | C9 | H92 | 125.3° | 59.9° |
| C3 | C2 | C9 | H93 | 125.3° | 60.0° |
| C2 | C3 | O2 | HO2 | 179.9° | 0.1° |
| C9 | C2 | C3 | C4 | 179.5° | 180.0° |
| C9 | C2 | C3 | O2 | 0.8° | 0.0° |
| C2 | C9 | H91 | H92 | 125.3° | 120.0° |
| C2 | C9 | H91 | H93 | 125.2° | 120.1° |
| C2 | C9 | H92 | H93 | 113.5° | 120.0° |
| C3 | C4 | C5 | C10 | 125.1° | 124.2° |
| C3 | C4 | C5 | C6 | 162.0° | 159.3° |
| C3 | C4 | C5 | H51 | 18.0° | 20.6° |
| C4 | C3 | O2 | HO2 | 0.2° | 180.0° |
| C3 | C4 | C10 | H101 | 69.5° | 176.9° |
| C3 | C4 | C10 | H102 | 165.4° | 56.9° |
| C3 | C4 | C10 | H103 | 55.9° | 63.1° |
| O2 | C3 | C4 | C5 | 56.8° | 62.0° |
| O2 | C3 | C4 | C10 | 69.2° | 62.1° |
| C4 | C5 | C6 | H51 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 174.1° | 172.8° |
| C4 | C5 | C6 | C11 | 5.7° | 7.3° |
| C5 | C4 | C10 | H101 | 60.2° | 58.8° |
| C5 | C4 | C10 | H102 | 65.0° | 178.9° |
| C5 | C4 | C10 | H103 | 174.5° | 61.1° |
| C10 | C4 | C5 | C6 | 72.9° | 76.5° |
| C10 | C4 | C5 | H51 | 107.1° | 103.6° |
| C4 | C10 | H101 | H102 | 125.2° | 120.1° |
| C4 | C10 | H101 | H103 | 125.3° | 120.0° |
| C4 | C10 | H102 | H103 | 118.2° | 120.0° |
| C5 | C6 | C7 | C11 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 179.7° | 179.9° |
| C5 | C6 | C7 | H71 | 0.3° | 0.1° |
| C5 | C6 | C11 | H111 | 180.0° | 5.4° |
| C5 | C6 | C11 | H112 | 54.8° | 125.4° |
| C5 | C6 | C11 | H113 | 54.7° | 114.6° |
| H51 | C5 | C6 | C7 | 5.9° | 7.1° |
| H51 | C5 | C6 | C11 | 174.3° | 172.8° |
| C6 | C7 | C8 | H71 | 180.0° | 180.0° |
| C6 | C7 | C8 | H81 | 0.0° | 180.0° |
| C6 | C7 | C8 | H82 | 180.0° | 0.0° |
| C7 | C6 | C11 | H111 | 0.2° | 174.5° |
| C7 | C6 | C11 | H112 | 125.0° | 54.5° |
| C7 | C6 | C11 | H113 | 125.5° | 65.5° |
| C11 | C6 | C7 | C8 | 0.5° | 0.0° |
| C11 | C6 | C7 | H71 | 179.5° | 180.0° |
| C6 | C11 | H111 | H112 | 125.2° | 120.0° |
| C6 | C11 | H111 | H113 | 125.2° | 120.0° |
| C6 | C11 | H112 | H113 | 111.8° | 120.0° |
| C7 | C8 | H81 | H82 | 180.0° | 180.0° |
| H71 | C7 | C8 | H81 | 180.0° | 0.0° |
| H71 | C7 | C8 | H82 | 0.0° | 180.0° |
| H91 | C9 | H92 | H93 | 113.5° | 120.0° |
| H101 | C10 | H102 | H103 | 118.3° | 119.9° |
| H111 | C11 | H112 | H113 | 111.9° | 120.0° |
