TSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C2 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C2 | S1 | sing | 1.81Å | 1.83Å | |
| C2 | C20 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| S1 | O12 | sing | 1.52Å | 1.50Å | |
| S1 | O13 | doub | 1.42Å | 1.50Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C9 | O11 | sing | 1.34Å | 1.23Å | |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| N4 | C5 | sing | 1.36Å | 1.33Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C14 | H141 | 108.3° | 109.5° |
| C2 | C14 | H142 | 112.7° | 109.5° |
| C2 | C14 | H143 | 112.7° | 109.5° |
| C14 | C2 | S1 | 108.3° | 109.4° |
| C14 | C2 | C20 | 109.8° | 109.4° |
| C14 | C2 | C3 | 110.4° | 109.4° |
| H141 | C14 | H142 | 112.7° | 109.5° |
| H141 | C14 | H143 | 112.6° | 109.5° |
| H142 | C14 | H143 | 97.7° | 109.4° |
| S1 | C2 | C20 | 108.5° | 109.5° |
| S1 | C2 | C3 | 108.8° | 109.5° |
| C2 | S1 | O12 | 100.6° | 103.0° |
| C2 | S1 | O13 | 101.5° | 109.5° |
| C20 | C2 | C3 | 111.0° | 109.5° |
| C2 | C20 | H201 | 109.7° | 109.5° |
| C2 | C20 | H202 | 112.0° | 109.4° |
| C2 | C20 | H203 | 112.0° | 109.5° |
| C2 | C3 | C9 | 110.5° | 109.4° |
| C2 | C3 | N4 | 109.8° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| O12 | S1 | O13 | 108.3° | 103.0° |
| S1 | O12 | H12 | 100.6° | 114.0° |
| H201 | C20 | H202 | 112.1° | 109.5° |
| H201 | C20 | H203 | 112.2° | 109.5° |
| H202 | C20 | H203 | 98.4° | 109.4° |
| C9 | C3 | N4 | 109.9° | 109.4° |
| C9 | C3 | H3 | 108.6° | 109.5° |
| C3 | C9 | O11 | 120.3° | 120.0° |
| C3 | C9 | O10 | 120.4° | 120.0° |
| N4 | C3 | H3 | 109.3° | 109.5° |
| C3 | N4 | C5 | 121.7° | 120.0° |
| C3 | N4 | HN4 | 107.8° | 120.0° |
| O11 | C9 | O10 | 119.3° | 120.0° |
| C9 | O11 | H11 | 120.4° | 117.0° |
| C5 | N4 | HN4 | 107.8° | 120.0° |
| N4 | C5 | C6 | 127.0° | 120.0° |
| N4 | C5 | H5 | 114.0° | 119.9° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | O8 | 121.6° | 120.0° |
| C6 | C7 | H7 | 125.4° | 120.0° |
| O8 | C7 | H7 | 112.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C14 | H141 | H142 | 125.3° | 120.0° |
| C2 | C14 | H141 | H143 | 125.3° | 120.0° |
| C2 | C14 | H142 | H143 | 118.6° | 120.0° |
| C14 | C2 | S1 | C20 | 119.1° | 120.0° |
| C14 | C2 | S1 | C3 | 120.1° | 119.9° |
| C14 | C2 | C20 | C3 | 122.3° | 119.9° |
| C14 | C2 | S1 | O12 | 76.1° | 65.6° |
| C14 | C2 | S1 | O13 | 172.5° | 43.4° |
| C14 | C2 | C20 | H201 | 180.0° | 60.0° |
| C14 | C2 | C20 | H202 | 54.8° | 180.0° |
| C14 | C2 | C20 | H203 | 54.7° | 60.1° |
| C14 | C2 | C3 | C9 | 60.2° | 178.6° |
| C14 | C2 | C3 | N4 | 178.4° | 58.6° |
| C14 | C2 | C3 | H3 | 58.9° | 61.4° |
| H141 | C14 | H142 | H143 | 118.5° | 120.0° |
| H141 | C14 | C2 | S1 | 180.0° | 60.0° |
| H141 | C14 | C2 | C20 | 61.8° | 180.0° |
| H141 | C14 | C2 | C3 | 60.9° | 60.0° |
| H142 | C14 | C2 | S1 | 54.7° | 180.0° |
| H142 | C14 | C2 | C20 | 63.6° | 60.0° |
| H142 | C14 | C2 | C3 | 173.7° | 60.0° |
| H143 | C14 | C2 | S1 | 54.7° | 60.0° |
| H143 | C14 | C2 | C20 | 173.0° | 60.0° |
| H143 | C14 | C2 | C3 | 64.3° | 180.0° |
| S1 | C2 | C20 | C3 | 119.5° | 120.1° |
| C2 | S1 | O12 | O13 | 105.9° | 113.9° |
| C2 | S1 | O12 | H12 | 180.0° | 180.0° |
| S1 | C2 | C20 | H201 | 61.8° | 180.0° |
| S1 | C2 | C20 | H202 | 63.4° | 60.0° |
| S1 | C2 | C20 | H203 | 172.9° | 59.9° |
| S1 | C2 | C3 | C9 | 178.9° | 58.6° |
| S1 | C2 | C3 | N4 | 59.7° | 61.4° |
| S1 | C2 | C3 | H3 | 59.9° | 178.6° |
| C20 | C2 | S1 | O12 | 164.8° | 54.3° |
| C20 | C2 | S1 | O13 | 53.4° | 163.4° |
| C2 | C20 | H201 | H202 | 125.2° | 120.0° |
| C2 | C20 | H201 | H203 | 125.2° | 120.1° |
| C2 | C20 | H202 | H203 | 118.0° | 120.0° |
| C20 | C2 | C3 | C9 | 61.8° | 61.5° |
| C20 | C2 | C3 | N4 | 59.6° | 178.6° |
| C20 | C2 | C3 | H3 | 179.1° | 58.5° |
| C3 | C2 | S1 | O12 | 43.9° | 174.4° |
| C3 | C2 | S1 | O13 | 67.4° | 76.5° |
| C3 | C2 | C20 | H201 | 57.7° | 60.0° |
| C3 | C2 | C20 | H202 | 177.1° | 60.1° |
| C3 | C2 | C20 | H203 | 67.6° | 180.0° |
| C2 | C3 | C9 | N4 | 121.3° | 120.0° |
| C2 | C3 | C9 | H3 | 119.1° | 120.0° |
| C2 | C3 | N4 | H3 | 119.2° | 120.0° |
| C2 | C3 | C9 | O11 | 100.1° | 86.2° |
| C2 | C3 | C9 | O10 | 79.0° | 93.9° |
| C2 | C3 | N4 | C5 | 171.8° | 155.0° |
| C2 | C3 | N4 | HN4 | 63.0° | 24.9° |
| O13 | S1 | O12 | H12 | 74.1° | 66.2° |
| H201 | C20 | H202 | H203 | 118.1° | 120.0° |
| C9 | C3 | N4 | H3 | 119.1° | 120.0° |
| C3 | C9 | O11 | O10 | 179.1° | 180.0° |
| C3 | C9 | O11 | H11 | 180.0° | 180.0° |
| C9 | C3 | N4 | C5 | 66.5° | 85.1° |
| C9 | C3 | N4 | HN4 | 58.7° | 95.0° |
| N4 | C3 | C9 | O11 | 138.6° | 153.8° |
| N4 | C3 | C9 | O10 | 42.3° | 26.1° |
| C3 | N4 | C5 | HN4 | 125.2° | 179.9° |
| C3 | N4 | C5 | C6 | 5.2° | 180.0° |
| C3 | N4 | C5 | H5 | 174.8° | 0.0° |
| H3 | C3 | C9 | O11 | 19.1° | 33.8° |
| H3 | C3 | C9 | O10 | 161.8° | 146.1° |
| H3 | C3 | N4 | C5 | 52.6° | 35.0° |
| H3 | C3 | N4 | HN4 | 177.8° | 145.0° |
| O10 | C9 | O11 | H11 | 0.9° | 0.1° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | C7 | 172.5° | 180.0° |
| N4 | C5 | C6 | H6 | 7.5° | 0.0° |
| HN4 | N4 | C5 | C6 | 130.5° | 0.1° |
| HN4 | N4 | C5 | H5 | 49.6° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | O8 | 5.2° | 180.0° |
| C5 | C6 | C7 | H7 | 174.8° | 0.0° |
| H5 | C5 | C6 | C7 | 7.5° | 0.0° |
| H5 | C5 | C6 | H6 | 172.5° | 180.0° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | O8 | 174.8° | 0.0° |
| H6 | C6 | C7 | H7 | 5.2° | 180.0° |
