A8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C1 | sing | 1.35Å | 1.25Å | |
| O12 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | C2 | sing | 1.42Å | 1.51Å | |
| C2 | C3 | doub | 1.35Å | 1.53Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.46Å | 1.53Å | |
| C3 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.33Å | 1.34Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | H5 | 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 | |
| O7 | C7 | sing | 1.43Å | 1.41Å | |
| C7 | C12 | sing | 1.53Å | 1.57Å | |
| C7 | C8 | sing | 1.50Å | 1.50Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | C13 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.33Å | 1.30Å | |
| C9 | C10 | sing | 1.47Å | 1.30Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.51Å | 1.34Å | |
| C10 | O10 | doub | 1.21Å | 1.32Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C15 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C1 | O12 | 122.3° | 120.0° |
| O11 | C1 | C2 | 118.5° | 119.9° |
| C1 | O11 | HO11 | 109.5° | 114.0° |
| O12 | C1 | C2 | 119.3° | 120.0° |
| C1 | C2 | C3 | 115.4° | 120.0° |
| C1 | C2 | H2 | 122.3° | 120.0° |
| C3 | C2 | H2 | 122.3° | 120.0° |
| C2 | C3 | C4 | 111.2° | 120.0° |
| C2 | C3 | C6 | 109.7° | 120.0° |
| C4 | C3 | C6 | 115.3° | 120.0° |
| C3 | C4 | C5 | 117.8° | 120.0° |
| C3 | C4 | H4 | 121.1° | 120.0° |
| C3 | C6 | H6 | 109.5° | 109.5° |
| C3 | C6 | H6A | 109.5° | 109.5° |
| C3 | C6 | H6B | 109.4° | 109.5° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| C4 | C5 | C7 | 128.4° | 120.0° |
| C4 | C5 | H5 | 115.8° | 120.1° |
| C7 | C5 | H5 | 115.8° | 120.0° |
| C5 | C7 | O7 | 109.1° | 109.1° |
| C5 | C7 | C12 | 109.2° | 109.1° |
| C5 | C7 | C8 | 114.9° | 109.1° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| O7 | C7 | C12 | 112.0° | 109.1° |
| O7 | C7 | C8 | 102.2° | 109.1° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C12 | C7 | C8 | 109.4° | 111.2° |
| C7 | C12 | C11 | 114.0° | 109.0° |
| C7 | C12 | C15 | 108.7° | 109.5° |
| C7 | C12 | C14 | 114.8° | 109.6° |
| C7 | C8 | C13 | 120.9° | 118.4° |
| C7 | C8 | C9 | 106.5° | 123.1° |
| C13 | C8 | C9 | 132.6° | 118.4° |
| C8 | C13 | H13 | 109.5° | 109.5° |
| C8 | C13 | H13A | 109.5° | 109.5° |
| C8 | C13 | H13B | 109.5° | 109.5° |
| C8 | C9 | C10 | 144.8° | 120.6° |
| C8 | C9 | H9 | 107.6° | 119.7° |
| C10 | C9 | H9 | 107.6° | 119.7° |
| C9 | C10 | C11 | 111.0° | 117.8° |
| C9 | C10 | O10 | 126.0° | 121.1° |
| C11 | C10 | O10 | 122.9° | 121.1° |
| C10 | C11 | C12 | 115.2° | 107.3° |
| C10 | C11 | H11 | 107.6° | 109.9° |
| C10 | C11 | H11A | 107.6° | 109.9° |
| C12 | C11 | H11 | 107.6° | 109.9° |
| C12 | C11 | H11A | 107.6° | 110.0° |
| C11 | C12 | C15 | 108.4° | 109.5° |
| C11 | C12 | C14 | 103.1° | 109.5° |
| H11 | C11 | H11A | 111.3° | 109.9° |
| C15 | C12 | C14 | 107.5° | 109.7° |
| C12 | C15 | H15 | 109.5° | 109.5° |
| C12 | C15 | H15A | 109.5° | 109.5° |
| C12 | C15 | H15B | 109.5° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H14A | 109.5° | 109.5° |
| C12 | C14 | H14B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C1 | O12 | C2 | 178.0° | 179.7° |
| O11 | C1 | C2 | C3 | 147.7° | 173.5° |
| O11 | C1 | C2 | H2 | 32.4° | 6.4° |
| O12 | C1 | C2 | C3 | 34.2° | 6.8° |
| O12 | C1 | C2 | H2 | 145.7° | 173.2° |
| O12 | C1 | O11 | HO11 | 0.0° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 68.1° | 9.3° |
| C1 | C2 | C3 | C6 | 163.2° | 170.7° |
| C2 | C1 | O11 | HO11 | 178.0° | 180.0° |
| C2 | C3 | C4 | C6 | 125.7° | 180.0° |
| C2 | C3 | C4 | C5 | 162.9° | 173.9° |
| C2 | C3 | C4 | H4 | 17.1° | 6.2° |
| C2 | C3 | C6 | H6 | 180.0° | 90.0° |
| C2 | C3 | C6 | H6A | 60.0° | 150.0° |
| C2 | C3 | C6 | H6B | 60.0° | 30.0° |
| H2 | C2 | C3 | C4 | 111.9° | 170.7° |
| H2 | C2 | C3 | C6 | 16.8° | 9.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 176.7° | 180.0° |
| C3 | C4 | C5 | H5 | 3.3° | 0.0° |
| C4 | C3 | C6 | H6 | 53.5° | 90.0° |
| C4 | C3 | C6 | H6A | 66.4° | 30.0° |
| C4 | C3 | C6 | H6B | 173.5° | 150.0° |
| C6 | C3 | C4 | C5 | 71.4° | 6.1° |
| C6 | C3 | C4 | H4 | 108.6° | 173.9° |
| C3 | C6 | H6 | H6A | 120.0° | 120.0° |
| C3 | C6 | H6 | H6B | 120.0° | 120.0° |
| C3 | C6 | H6A | H6B | 120.0° | 120.0° |
| C4 | C5 | C7 | H5 | 180.0° | 180.0° |
| C4 | C5 | C7 | O7 | 44.5° | 0.8° |
| C4 | C5 | C7 | C12 | 167.3° | 120.0° |
| C4 | C5 | C7 | C8 | 69.5° | 118.3° |
| H4 | C4 | C5 | C7 | 3.3° | 0.1° |
| H4 | C4 | C5 | H5 | 176.7° | 180.0° |
| C5 | C7 | O7 | C12 | 121.0° | 119.2° |
| C5 | C7 | O7 | C8 | 122.0° | 119.2° |
| C5 | C7 | C12 | C8 | 126.4° | 120.4° |
| C5 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C5 | C7 | C8 | C13 | 90.3° | 37.6° |
| C5 | C7 | C8 | C9 | 90.2° | 142.3° |
| C5 | C7 | C12 | C11 | 80.7° | 173.2° |
| C5 | C7 | C12 | C15 | 40.3° | 53.4° |
| C5 | C7 | C12 | C14 | 160.7° | 67.0° |
| H5 | C5 | C7 | O7 | 135.5° | 179.2° |
| H5 | C5 | C7 | C12 | 12.7° | 60.0° |
| H5 | C5 | C7 | C8 | 110.5° | 61.7° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| O7 | C7 | C12 | C8 | 112.5° | 120.4° |
| O7 | C7 | C8 | C13 | 27.7° | 81.6° |
| O7 | C7 | C8 | C9 | 151.8° | 98.5° |
| O7 | C7 | C12 | C11 | 158.3° | 67.7° |
| O7 | C7 | C12 | C15 | 80.7° | 172.5° |
| O7 | C7 | C12 | C14 | 39.7° | 52.2° |
| C12 | C7 | O7 | HO7 | 58.9° | 179.2° |
| C12 | C7 | C8 | C13 | 146.5° | 158.1° |
| C12 | C7 | C8 | C9 | 32.9° | 21.9° |
| C7 | C12 | C11 | C10 | 42.2° | 61.9° |
| C7 | C12 | C11 | C15 | 121.2° | 119.8° |
| C7 | C12 | C11 | C14 | 125.1° | 119.9° |
| C7 | C12 | C11 | H11 | 162.2° | 57.5° |
| C7 | C12 | C11 | H11A | 77.8° | 178.6° |
| C7 | C12 | C15 | C14 | 124.8° | 120.3° |
| C7 | C12 | C14 | H14 | 180.0° | 60.0° |
| C7 | C12 | C14 | H14A | 60.0° | 180.0° |
| C7 | C12 | C14 | H14B | 60.0° | 60.0° |
| C7 | C12 | C15 | H15 | 180.0° | 60.1° |
| C7 | C12 | C15 | H15A | 60.0° | 180.0° |
| C7 | C12 | C15 | H15B | 60.0° | 60.0° |
| C8 | C7 | O7 | HO7 | 58.0° | 59.1° |
| C7 | C8 | C13 | C9 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 25.4° | 0.4° |
| C7 | C8 | C9 | H9 | 154.6° | 179.6° |
| C8 | C7 | C12 | C11 | 45.7° | 52.7° |
| C8 | C7 | C12 | C15 | 166.7° | 67.1° |
| C8 | C7 | C12 | C14 | 72.9° | 172.6° |
| C7 | C8 | C13 | H13 | 180.0° | 89.9° |
| C7 | C8 | C13 | H13A | 60.0° | 150.0° |
| C7 | C8 | C13 | H13B | 60.0° | 30.1° |
| C13 | C8 | C9 | C10 | 154.0° | 179.6° |
| C13 | C8 | C9 | H9 | 26.0° | 0.4° |
| C8 | C13 | H13 | H13A | 120.0° | 120.1° |
| C8 | C13 | H13 | H13B | 120.0° | 120.0° |
| C8 | C13 | H13A | H13B | 120.0° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 20.1° | 11.4° |
| C8 | C9 | C10 | O10 | 163.2° | 168.6° |
| C9 | C8 | C13 | H13 | 0.7° | 90.0° |
| C9 | C8 | C13 | H13A | 119.3° | 30.1° |
| C9 | C8 | C13 | H13B | 120.7° | 150.0° |
| C9 | C10 | C11 | O10 | 176.8° | 180.0° |
| C9 | C10 | C11 | C12 | 24.6° | 41.9° |
| C9 | C10 | C11 | H11 | 144.6° | 77.5° |
| C9 | C10 | C11 | H11A | 95.4° | 161.5° |
| H9 | C9 | C10 | C11 | 159.9° | 168.6° |
| H9 | C9 | C10 | O10 | 16.9° | 11.4° |
| C10 | C11 | C12 | H11 | 120.0° | 119.4° |
| C10 | C11 | C12 | H11A | 120.0° | 119.5° |
| C10 | C11 | H11 | H11A | 117.7° | 121.1° |
| C10 | C11 | C12 | C15 | 163.3° | 57.9° |
| C10 | C11 | C12 | C14 | 82.9° | 178.2° |
| O10 | C10 | C11 | C12 | 158.6° | 138.1° |
| O10 | C10 | C11 | H11 | 38.6° | 102.5° |
| O10 | C10 | C11 | H11A | 81.4° | 18.5° |
| C12 | C11 | H11 | H11A | 117.6° | 121.1° |
| C11 | C12 | C15 | C14 | 110.8° | 120.2° |
| C11 | C12 | C14 | H14 | 55.4° | 59.5° |
| C11 | C12 | C14 | H14A | 175.4° | 60.5° |
| C11 | C12 | C14 | H14B | 64.6° | 179.6° |
| C11 | C12 | C15 | H15 | 55.6° | 179.6° |
| C11 | C12 | C15 | H15A | 64.4° | 60.5° |
| C11 | C12 | C15 | H15B | 175.6° | 59.5° |
| H11 | C11 | C12 | C15 | 76.7° | 177.3° |
| H11 | C11 | C12 | C14 | 37.1° | 62.4° |
| H11A | C11 | C12 | C15 | 43.3° | 61.6° |
| H11A | C11 | C12 | C14 | 157.1° | 58.7° |
| C15 | C12 | C14 | H14 | 59.0° | 179.7° |
| C15 | C12 | C14 | H14A | 61.0° | 59.8° |
| C15 | C12 | C14 | H14B | 179.0° | 60.2° |
| C12 | C15 | H15 | H15A | 120.0° | 120.0° |
| C12 | C15 | H15 | H15B | 120.0° | 120.1° |
| C12 | C15 | H15A | H15B | 120.0° | 120.0° |
| C12 | C14 | H14 | H14A | 120.0° | 120.0° |
| C12 | C14 | H14 | H14B | 120.0° | 120.0° |
| C12 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C12 | C15 | H15 | 55.2° | 60.2° |
| C14 | C12 | C15 | H15A | 175.2° | 59.8° |
| C14 | C12 | C15 | H15B | 64.8° | 179.8° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
