SKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C8 | sing | 1.43Å | 1.43Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | sing | 1.50Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C4 | C1 | sing | 1.47Å | 1.54Å | |
| C4 | C10 | doub | 1.32Å | 1.35Å | |
| C1 | O2 | sing | 1.35Å | 1.29Å | |
| C1 | O3 | doub | 1.22Å | 1.29Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | sing | 1.50Å | 1.54Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | O11 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O12 | H12 | 108.9° | 106.8° |
| O12 | C8 | C6 | 108.9° | 110.0° |
| O12 | C8 | C9 | 109.9° | 109.6° |
| O12 | C8 | H8 | 109.7° | 109.7° |
| C6 | C8 | C9 | 109.9° | 108.5° |
| C6 | C8 | H8 | 109.7° | 109.3° |
| C8 | C6 | O7 | 110.0° | 109.6° |
| C8 | C6 | C5 | 109.3° | 108.7° |
| C8 | C6 | H6 | 109.5° | 109.7° |
| C9 | C8 | H8 | 108.7° | 109.6° |
| C8 | C9 | C10 | 111.3° | 110.3° |
| C8 | C9 | O11 | 109.9° | 109.1° |
| C8 | C9 | H9 | 108.0° | 109.4° |
| O7 | C6 | C5 | 110.4° | 109.6° |
| O7 | C6 | H6 | 108.4° | 109.6° |
| C6 | O7 | HO7 | 110.0° | 106.8° |
| C5 | C6 | H6 | 109.1° | 109.6° |
| C6 | C5 | C4 | 112.7° | 110.1° |
| C6 | C5 | H51 | 111.0° | 109.4° |
| C6 | C5 | H52 | 111.0° | 109.4° |
| C4 | C5 | H51 | 111.0° | 109.4° |
| C4 | C5 | H52 | 111.1° | 109.4° |
| C5 | C4 | C1 | 119.1° | 118.1° |
| C5 | C4 | C10 | 122.2° | 123.8° |
| H51 | C5 | H52 | 99.3° | 109.3° |
| C1 | C4 | C10 | 118.6° | 118.1° |
| C4 | C1 | O2 | 120.0° | 120.0° |
| C4 | C1 | O3 | 120.5° | 120.0° |
| C4 | C10 | C9 | 123.1° | 123.8° |
| C4 | C10 | H10 | 111.3° | 118.1° |
| O2 | C1 | O3 | 119.5° | 120.0° |
| C1 | O2 | HO2 | 120.0° | 120.0° |
| C9 | C10 | H10 | 125.6° | 118.1° |
| C10 | C9 | O11 | 109.7° | 109.4° |
| C10 | C9 | H9 | 108.2° | 109.4° |
| O11 | C9 | H9 | 109.6° | 109.3° |
| C9 | O11 | H11 | 109.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C8 | C6 | C9 | 120.4° | 119.9° |
| O12 | C8 | C6 | H8 | 120.1° | 120.5° |
| O12 | C8 | C9 | H8 | 120.1° | 120.5° |
| O12 | C8 | C6 | O7 | 177.2° | 52.5° |
| O12 | C8 | C6 | C5 | 55.7° | 172.3° |
| O12 | C8 | C6 | H6 | 63.8° | 67.9° |
| O12 | C8 | C9 | C10 | 70.8° | 169.7° |
| O12 | C8 | C9 | O11 | 51.0° | 49.5° |
| O12 | C8 | C9 | H9 | 170.6° | 70.0° |
| H12 | O12 | C8 | C6 | 180.0° | 179.3° |
| H12 | O12 | C8 | C9 | 59.6° | 60.1° |
| H12 | O12 | C8 | H8 | 59.9° | 60.4° |
| C6 | C8 | C9 | H8 | 120.1° | 119.4° |
| C8 | C6 | O7 | C5 | 120.7° | 119.2° |
| C8 | C6 | O7 | H6 | 119.8° | 120.4° |
| C8 | C6 | C5 | H6 | 119.8° | 119.8° |
| C8 | C6 | O7 | HO7 | 180.0° | 179.6° |
| C8 | C6 | C5 | C4 | 46.3° | 49.7° |
| C8 | C6 | C5 | H51 | 79.0° | 70.5° |
| C8 | C6 | C5 | H52 | 171.6° | 169.9° |
| C6 | C8 | C9 | C10 | 49.0° | 49.5° |
| C6 | C8 | C9 | O11 | 170.8° | 70.7° |
| C6 | C8 | C9 | H9 | 69.6° | 169.8° |
| C9 | C8 | C6 | O7 | 56.7° | 172.4° |
| C9 | C8 | C6 | C5 | 64.7° | 67.8° |
| C9 | C8 | C6 | H6 | 175.8° | 52.0° |
| C8 | C9 | C10 | C4 | 17.3° | 17.1° |
| C8 | C9 | C10 | O11 | 121.9° | 120.0° |
| C8 | C9 | C10 | H9 | 118.5° | 120.3° |
| C8 | C9 | C10 | H10 | 162.7° | 162.9° |
| C8 | C9 | O11 | H9 | 118.5° | 119.5° |
| C8 | C9 | O11 | H11 | 180.0° | 179.3° |
| H8 | C8 | C6 | O7 | 62.8° | 68.0° |
| H8 | C8 | C6 | C5 | 175.8° | 51.8° |
| H8 | C8 | C6 | H6 | 56.3° | 171.6° |
| H8 | C8 | C9 | C10 | 169.1° | 69.9° |
| H8 | C8 | C9 | O11 | 69.1° | 170.0° |
| H8 | C8 | C9 | H9 | 50.4° | 50.4° |
| O7 | C6 | C5 | H6 | 119.1° | 120.4° |
| O7 | C6 | C5 | C4 | 74.8° | 169.5° |
| O7 | C6 | C5 | H51 | 159.9° | 49.3° |
| O7 | C6 | C5 | H52 | 50.5° | 70.3° |
| C5 | C6 | O7 | HO7 | 59.3° | 60.4° |
| C6 | C5 | C4 | H51 | 125.3° | 120.2° |
| C6 | C5 | C4 | H52 | 125.3° | 120.2° |
| C6 | C5 | H51 | H52 | 116.9° | 119.7° |
| C6 | C5 | C4 | C1 | 168.7° | 162.8° |
| C6 | C5 | C4 | C10 | 14.8° | 17.2° |
| H6 | C6 | O7 | HO7 | 60.2° | 59.9° |
| H6 | C6 | C5 | C4 | 166.1° | 70.2° |
| H6 | C6 | C5 | H51 | 40.8° | 169.6° |
| H6 | C6 | C5 | H52 | 68.6° | 50.0° |
| C4 | C5 | H51 | H52 | 116.9° | 119.7° |
| C5 | C4 | C1 | C10 | 176.6° | 180.0° |
| C5 | C4 | C1 | O2 | 13.1° | 0.0° |
| C5 | C4 | C1 | O3 | 168.7° | 180.0° |
| C5 | C4 | C10 | C9 | 0.2° | 0.5° |
| C5 | C4 | C10 | H10 | 179.8° | 179.6° |
| H51 | C5 | C4 | C1 | 66.1° | 77.0° |
| H51 | C5 | C4 | C10 | 110.4° | 103.0° |
| H52 | C5 | C4 | C1 | 43.4° | 42.6° |
| H52 | C5 | C4 | C10 | 140.1° | 137.4° |
| C4 | C1 | O2 | O3 | 178.3° | 179.9° |
| C4 | C1 | O2 | HO2 | 180.0° | 179.9° |
| C1 | C4 | C10 | C9 | 176.4° | 179.5° |
| C1 | C4 | C10 | H10 | 3.7° | 0.4° |
| C10 | C4 | C1 | O2 | 163.6° | 180.0° |
| C10 | C4 | C1 | O3 | 14.7° | 0.0° |
| C4 | C10 | C9 | H10 | 180.0° | 180.0° |
| C4 | C10 | C9 | O11 | 139.2° | 102.9° |
| C4 | C10 | C9 | H9 | 101.2° | 137.4° |
| O3 | C1 | O2 | HO2 | 1.7° | 0.0° |
| C10 | C9 | O11 | H9 | 118.7° | 119.7° |
| C10 | C9 | O11 | H11 | 57.2° | 60.0° |
| H10 | C10 | C9 | O11 | 40.8° | 77.1° |
| H10 | C10 | C9 | H9 | 78.8° | 42.6° |
| H9 | C9 | O11 | H11 | 61.5° | 59.7° |
