DK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C4 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.39Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C4 | C5 | 113.7° | 109.4° |
| O3 | C4 | O4 | 107.4° | 109.6° |
| C4 | O3 | H2 | 109.5° | 114.0° |
| O3 | C4 | H12 | 108.0° | 109.4° |
| C8 | C7 | C6 | 110.0° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.5° |
| C8 | C7 | H8 | 109.3° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C6 | C5 | 116.5° | 109.5° |
| C7 | C6 | H5 | 107.7° | 109.5° |
| C7 | C6 | H6 | 107.7° | 109.4° |
| C6 | C7 | H7 | 109.3° | 109.5° |
| C6 | C7 | H8 | 109.4° | 109.4° |
| C5 | C4 | O4 | 112.8° | 109.5° |
| C4 | C5 | C6 | 117.1° | 109.5° |
| C4 | C5 | H3 | 107.6° | 109.5° |
| C4 | C5 | H4 | 107.5° | 109.4° |
| C5 | C4 | H12 | 106.5° | 109.5° |
| C4 | O4 | H1 | 109.5° | 114.0° |
| O4 | C4 | H12 | 108.2° | 109.5° |
| C6 | C5 | H3 | 107.6° | 109.4° |
| C6 | C5 | H4 | 107.6° | 109.5° |
| C5 | C6 | H5 | 107.7° | 109.5° |
| C5 | C6 | H6 | 107.7° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.4° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C4 | C5 | O4 | 122.6° | 120.1° |
| O3 | C4 | C5 | H12 | 118.8° | 119.9° |
| O3 | C4 | O4 | H12 | 116.3° | 120.0° |
| O3 | C4 | C5 | C6 | 58.1° | 175.0° |
| O3 | C4 | O4 | H1 | 180.0° | 60.0° |
| O3 | C4 | C5 | H3 | 63.0° | 55.0° |
| O3 | C4 | C5 | H4 | 179.2° | 65.1° |
| C8 | C7 | C6 | H7 | 120.1° | 120.0° |
| C8 | C7 | C6 | H8 | 120.1° | 120.0° |
| C8 | C7 | C6 | C5 | 159.7° | 180.0° |
| C8 | C7 | C6 | H5 | 79.3° | 60.0° |
| C8 | C7 | C6 | H6 | 38.7° | 60.0° |
| C8 | C7 | H7 | H8 | 119.8° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 69.6° | 180.0° |
| C7 | C6 | C5 | H5 | 121.0° | 120.0° |
| C7 | C6 | C5 | H6 | 121.0° | 120.0° |
| C7 | C6 | C5 | H3 | 51.5° | 60.0° |
| C7 | C6 | C5 | H4 | 169.3° | 60.0° |
| C7 | C6 | H5 | H6 | 116.8° | 120.0° |
| C6 | C7 | H7 | H8 | 119.8° | 120.0° |
| C6 | C7 | C8 | H9 | 180.0° | 60.0° |
| C6 | C7 | C8 | H10 | 60.0° | 60.0° |
| C6 | C7 | C8 | H11 | 60.0° | 180.0° |
| C5 | C4 | O4 | H12 | 117.6° | 120.0° |
| C4 | C5 | C6 | H3 | 121.1° | 120.0° |
| C4 | C5 | C6 | H4 | 121.1° | 120.0° |
| C5 | C4 | O4 | H1 | 53.9° | 60.0° |
| C5 | C4 | O3 | H2 | 180.0° | 180.0° |
| C4 | C5 | H3 | H4 | 116.5° | 120.0° |
| C4 | C5 | C6 | H5 | 51.5° | 60.0° |
| C4 | C5 | C6 | H6 | 169.4° | 60.0° |
| O4 | C4 | C5 | C6 | 64.5° | 65.0° |
| O4 | C4 | O3 | H2 | 54.5° | 60.0° |
| O4 | C4 | C5 | H3 | 174.4° | 175.1° |
| O4 | C4 | C5 | H4 | 56.6° | 55.0° |
| C6 | C5 | H3 | H4 | 116.6° | 120.0° |
| C5 | C6 | H5 | H6 | 116.8° | 120.0° |
| C5 | C6 | C7 | H7 | 39.6° | 60.0° |
| C5 | C6 | C7 | H8 | 80.2° | 60.0° |
| C6 | C5 | C4 | H12 | 176.9° | 55.1° |
| H1 | O4 | C4 | H12 | 63.7° | 180.0° |
| H2 | O3 | C4 | H12 | 62.0° | 60.1° |
| H3 | C5 | C6 | H5 | 172.6° | 180.0° |
| H3 | C5 | C6 | H6 | 69.5° | 60.0° |
| H3 | C5 | C4 | H12 | 55.8° | 64.9° |
| H4 | C5 | C6 | H5 | 69.6° | 60.0° |
| H4 | C5 | C6 | H6 | 48.3° | 180.0° |
| H4 | C5 | C4 | H12 | 62.0° | 175.0° |
| H5 | C6 | C7 | H7 | 160.7° | 180.0° |
| H5 | C6 | C7 | H8 | 40.8° | 60.0° |
| H6 | C6 | C7 | H7 | 81.4° | 60.0° |
| H6 | C6 | C7 | H8 | 158.8° | NaN° |
| H7 | C7 | C8 | H9 | 60.0° | 179.9° |
| H7 | C7 | C8 | H10 | 60.1° | 60.0° |
| H7 | C7 | C8 | H11 | 179.9° | 60.0° |
| H8 | C7 | C8 | H9 | 59.9° | 59.9° |
| H8 | C7 | C8 | H10 | 179.9° | 180.0° |
| H8 | C7 | C8 | H11 | 60.1° | 60.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
