DKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.69Å | |
| C5 | C6 | sing | 1.53Å | 1.47Å | |
| C4 | O3 | sing | 1.43Å | 1.41Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 96.7° | 109.5° |
| O4 | C4 | O3 | 117.5° | 109.5° |
| C4 | O4 | H14 | 109.5° | 114.0° |
| O4 | C4 | H16 | 108.3° | 109.5° |
| C10 | C9 | C8 | 117.8° | 109.4° |
| C10 | C9 | H9 | 107.4° | 109.5° |
| C10 | C9 | H10 | 107.3° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.4° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C4 | C5 | C6 | 128.4° | 109.5° |
| C5 | C4 | O3 | 118.3° | 109.4° |
| C4 | C5 | H1 | 104.6° | 109.5° |
| C4 | C5 | H2 | 104.6° | 109.4° |
| C5 | C4 | H16 | 105.8° | 109.5° |
| C5 | C6 | C7 | 116.1° | 109.5° |
| C6 | C5 | H1 | 104.6° | 109.5° |
| C6 | C5 | H2 | 104.6° | 109.4° |
| C5 | C6 | H3 | 107.8° | 109.5° |
| C5 | C6 | H4 | 107.8° | 109.4° |
| C4 | O3 | H15 | 109.5° | 114.0° |
| O3 | C4 | H16 | 109.0° | 109.5° |
| C6 | C7 | C8 | 98.4° | 109.5° |
| C7 | C6 | H3 | 107.8° | 109.5° |
| C7 | C6 | H4 | 107.8° | 109.5° |
| C6 | C7 | H5 | 112.2° | 109.5° |
| C6 | C7 | H6 | 112.2° | 109.5° |
| C9 | C8 | C7 | 111.2° | 109.5° |
| C9 | C8 | H7 | 109.0° | 109.5° |
| C9 | C8 | H8 | 109.0° | 109.5° |
| C8 | C9 | H9 | 107.3° | 109.5° |
| C8 | C9 | H10 | 107.3° | 109.5° |
| C8 | C7 | H5 | 112.2° | 109.5° |
| C8 | C7 | H6 | 112.2° | 109.4° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| C7 | C8 | H8 | 109.0° | 109.4° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H11 | C10 | H13 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | O3 | 126.3° | 120.0° |
| O4 | C4 | C5 | H16 | 111.2° | 120.1° |
| O4 | C4 | C5 | C6 | 92.2° | 175.0° |
| O4 | C4 | O3 | H16 | 123.6° | 120.0° |
| O4 | C4 | C5 | H1 | 30.2° | 65.0° |
| O4 | C4 | C5 | H2 | 145.3° | 55.0° |
| O4 | C4 | O3 | H15 | 180.0° | 60.0° |
| C10 | C9 | C8 | H9 | 121.2° | 120.0° |
| C10 | C9 | C8 | H10 | 121.2° | 120.0° |
| C10 | C9 | C8 | C7 | 91.5° | 180.0° |
| C10 | C9 | C8 | H7 | 28.8° | 60.0° |
| C10 | C9 | C8 | H8 | 148.3° | 60.0° |
| C10 | C9 | H9 | H10 | 116.2° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H13 | 120.0° | 120.0° |
| C9 | C10 | H12 | H13 | 120.0° | 120.1° |
| C4 | C5 | C6 | H1 | 122.5° | 120.1° |
| C4 | C5 | C6 | H2 | 122.5° | 120.0° |
| C5 | C4 | O3 | H16 | 120.8° | 120.0° |
| C4 | C5 | C6 | C7 | 93.7° | 180.0° |
| C4 | C5 | H1 | H2 | 111.5° | 120.0° |
| C4 | C5 | C6 | H3 | 27.3° | 59.9° |
| C4 | C5 | C6 | H4 | 145.4° | 60.0° |
| C5 | C4 | O4 | H14 | 180.0° | 180.0° |
| C5 | C4 | O3 | H15 | 64.4° | 60.0° |
| C6 | C5 | C4 | O3 | 34.1° | 65.0° |
| C5 | C6 | C7 | H3 | 121.0° | 120.0° |
| C5 | C6 | C7 | H4 | 120.9° | 120.0° |
| C5 | C6 | C7 | C8 | 177.4° | NaN° |
| C6 | C5 | H1 | H2 | 111.6° | 120.0° |
| C5 | C6 | H3 | H4 | 117.0° | 120.0° |
| C5 | C6 | C7 | H5 | 64.4° | 60.0° |
| C5 | C6 | C7 | H6 | 59.3° | 60.0° |
| C6 | C5 | C4 | H16 | 156.5° | 54.9° |
| O3 | C4 | C5 | H1 | 156.6° | 55.0° |
| O3 | C4 | C5 | H2 | 88.4° | 175.0° |
| O3 | C4 | O4 | H14 | 53.1° | 60.0° |
| C6 | C7 | C8 | C9 | 54.8° | 180.0° |
| C6 | C7 | C8 | H5 | 118.1° | 120.1° |
| C6 | C7 | C8 | H6 | 118.1° | 120.0° |
| C7 | C6 | C5 | H1 | 143.8° | 59.9° |
| C7 | C6 | C5 | H2 | 28.8° | 60.0° |
| C7 | C6 | H3 | H4 | 117.0° | 120.0° |
| C6 | C7 | H5 | H6 | 125.2° | 120.0° |
| C6 | C7 | C8 | H7 | 65.5° | 59.9° |
| C6 | C7 | C8 | H8 | 175.0° | 60.0° |
| C9 | C8 | C7 | H7 | 120.3° | 120.0° |
| C9 | C8 | C7 | H8 | 120.2° | 120.0° |
| C9 | C8 | C7 | H5 | 63.4° | 60.0° |
| C9 | C8 | C7 | H6 | 172.9° | 60.0° |
| C9 | C8 | H7 | H8 | 119.2° | 120.0° |
| C8 | C9 | H9 | H10 | 116.2° | 120.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | H12 | 60.0° | 60.1° |
| C8 | C9 | C10 | H13 | 60.0° | 60.0° |
| C8 | C7 | C6 | H3 | 56.5° | 60.0° |
| C8 | C7 | C6 | H4 | 61.6° | 60.0° |
| C8 | C7 | H5 | H6 | 125.2° | 120.0° |
| C7 | C8 | H7 | H8 | 119.2° | 120.0° |
| C7 | C8 | C9 | H9 | 147.3° | 60.0° |
| C7 | C8 | C9 | H10 | 29.7° | 60.1° |
| H1 | C5 | C6 | H3 | 95.2° | 180.0° |
| H1 | C5 | C6 | H4 | 22.9° | 60.0° |
| H1 | C5 | C4 | H16 | 81.0° | 175.0° |
| H2 | C5 | C6 | H3 | 149.8° | 60.0° |
| H2 | C5 | C6 | H4 | 92.2° | 180.0° |
| H2 | C5 | C4 | H16 | 34.1° | 65.0° |
| H3 | C6 | C7 | H5 | 174.6° | NaN° |
| H3 | C6 | C7 | H6 | 61.7° | 60.0° |
| H4 | C6 | C7 | H5 | 56.5° | 60.0° |
| H4 | C6 | C7 | H6 | 179.8° | NaN° |
| H5 | C7 | C8 | H7 | 176.4° | 180.0° |
| H5 | C7 | C8 | H8 | 56.9° | 60.0° |
| H6 | C7 | C8 | H7 | 52.7° | 60.0° |
| H6 | C7 | C8 | H8 | 66.8° | 180.0° |
| H7 | C8 | C9 | H9 | 92.4° | 180.0° |
| H7 | C8 | C9 | H10 | 150.0° | 60.0° |
| H8 | C8 | C9 | H9 | 27.1° | 59.9° |
| H8 | C8 | C9 | H10 | 90.5° | 180.0° |
| H9 | C9 | C10 | H11 | 58.8° | 60.0° |
| H9 | C9 | C10 | H12 | 61.2° | 180.0° |
| H9 | C9 | C10 | H13 | 178.8° | 59.9° |
| H10 | C9 | C10 | H11 | 58.8° | 60.0° |
| H10 | C9 | C10 | H12 | 178.8° | 59.9° |
| H10 | C9 | C10 | H13 | 61.2° | 180.0° |
| H11 | C10 | H12 | H13 | 120.0° | 119.9° |
| H14 | O4 | C4 | H16 | 70.9° | 60.0° |
| H15 | O3 | C4 | H16 | 56.4° | 179.9° |
