DK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | O1 | sing | 1.45Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O1 | C1 | sing | 1.34Å | 1.49Å | |
| O2 | C1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| C12 | C11 | C10 | 113.8° | 109.5° |
| C12 | C11 | H11 | 108.0° | 109.4° |
| C12 | C11 | H11A | 107.1° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| O1 | C13 | H13 | 109.5° | 109.5° |
| O1 | C13 | H13A | 109.4° | 109.5° |
| O1 | C13 | H13B | 109.4° | 109.5° |
| C13 | O1 | C1 | 129.5° | 117.0° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| C10 | C11 | H11 | 108.1° | 109.5° |
| C10 | C11 | H11A | 107.1° | 109.5° |
| C11 | C10 | C9 | 113.1° | 109.5° |
| C11 | C10 | H10 | 108.3° | 109.4° |
| C11 | C10 | H10A | 107.4° | 109.5° |
| H11 | C11 | H11A | 112.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | C2 | 107.9° | 109.4° |
| O3 | C3 | C4 | 111.5° | 109.5° |
| O3 | C3 | H3 | 111.5° | 109.5° |
| C2 | C3 | C4 | 115.6° | 109.4° |
| C2 | C3 | H3 | 107.1° | 109.4° |
| C3 | C2 | C1 | 107.5° | 109.5° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C3 | C2 | H2A | 110.5° | 109.5° |
| C4 | C3 | H3 | 103.1° | 109.5° |
| C3 | C4 | C5 | 117.6° | 109.4° |
| C3 | C4 | H4 | 106.8° | 109.5° |
| C3 | C4 | H4A | 105.0° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.4° |
| C1 | C2 | H2A | 110.5° | 109.5° |
| C2 | C1 | O1 | 117.1° | 120.0° |
| C2 | C1 | O2 | 117.2° | 120.0° |
| H2 | C2 | H2A | 108.0° | 109.5° |
| O1 | C1 | O2 | 125.6° | 120.0° |
| C5 | C4 | H4 | 106.8° | 109.5° |
| C5 | C4 | H4A | 104.9° | 109.4° |
| C4 | C5 | C6 | 111.4° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H5A | 108.4° | 109.5° |
| H4 | C4 | H4A | 116.1° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C6 | C5 | H5A | 108.4° | 109.4° |
| C5 | C6 | C7 | 112.0° | 109.4° |
| C5 | C6 | H6 | 108.7° | 109.5° |
| C5 | C6 | H6A | 108.1° | 109.4° |
| H5 | C5 | H5A | 111.0° | 109.5° |
| C7 | C6 | H6 | 108.6° | 109.4° |
| C7 | C6 | H6A | 108.1° | 109.5° |
| C6 | C7 | C8 | 112.7° | 109.4° |
| C6 | C7 | H7 | 108.4° | 109.5° |
| C6 | C7 | H7A | 107.7° | 109.5° |
| H6 | C6 | H6A | 111.5° | 109.5° |
| C8 | C7 | H7 | 108.4° | 109.5° |
| C8 | C7 | H7A | 107.7° | 109.5° |
| C7 | C8 | C9 | 114.7° | 109.5° |
| C7 | C8 | H8 | 107.8° | 109.5° |
| C7 | C8 | H8A | 106.6° | 109.5° |
| H7 | C7 | H7A | 112.0° | 109.5° |
| C9 | C8 | H8 | 107.8° | 109.5° |
| C9 | C8 | H8A | 106.6° | 109.4° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C8 | C9 | H9 | 108.8° | 109.5° |
| C8 | C9 | H9A | 108.3° | 109.5° |
| H8 | C8 | H8A | 113.6° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.4° |
| C10 | C9 | H9A | 108.3° | 109.4° |
| C9 | C10 | H10 | 108.2° | 109.5° |
| C9 | C10 | H10A | 107.4° | 109.5° |
| H9 | C9 | H9A | 111.1° | 109.4° |
| H10 | C10 | H10A | 112.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | C11 | C10 | H11 | 120.0° | 120.0° |
| C12 | C11 | C10 | H11A | 118.1° | 120.0° |
| C12 | C11 | H11 | H11A | 118.2° | 120.0° |
| C12 | C11 | C10 | C9 | 80.7° | 180.0° |
| C12 | C11 | C10 | H10 | 159.3° | 60.0° |
| C12 | C11 | C10 | H10A | 37.7° | 60.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H12 | C12 | C11 | C10 | 117.1° | 60.0° |
| H12 | C12 | C11 | H11 | 122.9° | NaN° |
| H12 | C12 | C11 | H11A | 1.0° | 60.0° |
| H12A | C12 | C11 | C10 | 122.9° | 180.0° |
| H12A | C12 | C11 | H11 | 2.9° | 60.0° |
| H12A | C12 | C11 | H11A | 119.0° | 60.0° |
| H12B | C12 | C11 | C10 | 2.8° | 60.0° |
| H12B | C12 | C11 | H11 | 117.2° | 60.0° |
| H12B | C12 | C11 | H11A | 120.9° | 180.0° |
| O1 | C13 | H13 | H13A | 120.0° | 120.1° |
| O1 | C13 | H13 | H13B | 120.0° | 120.0° |
| O1 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | O1 | C1 | C2 | 126.3° | 180.0° |
| C13 | O1 | C1 | O2 | 57.9° | 0.1° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H13 | C13 | O1 | C1 | 119.3° | 179.9° |
| H13A | C13 | O1 | C1 | 0.7° | 60.0° |
| H13B | C13 | O1 | C1 | 120.7° | 60.0° |
| C10 | C11 | H11 | H11A | 118.2° | 120.0° |
| C11 | C10 | C9 | C8 | 150.1° | 180.0° |
| C11 | C10 | C9 | H10 | 120.0° | 119.9° |
| C11 | C10 | C9 | H10A | 118.4° | 120.1° |
| C11 | C10 | C9 | H9 | 89.9° | 59.9° |
| C11 | C10 | C9 | H9A | 31.0° | 60.0° |
| C11 | C10 | H10 | H10A | 118.5° | 120.0° |
| H11 | C11 | C10 | C9 | 39.2° | 60.1° |
| H11 | C11 | C10 | H10 | 80.7° | 180.0° |
| H11 | C11 | C10 | H10A | 157.7° | 60.0° |
| H11A | C11 | C10 | C9 | 161.1° | 59.9° |
| H11A | C11 | C10 | H10 | 41.2° | 60.0° |
| H11A | C11 | C10 | H10A | 80.5° | 180.0° |
| O3 | C3 | C2 | C4 | 125.6° | 120.0° |
| O3 | C3 | C2 | H3 | 120.2° | 120.0° |
| O3 | C3 | C4 | H3 | 119.8° | 120.1° |
| O3 | C3 | C2 | C1 | 134.1° | 65.0° |
| O3 | C3 | C2 | H2 | 105.9° | 175.1° |
| O3 | C3 | C2 | H2A | 13.3° | 55.0° |
| O3 | C3 | C4 | C5 | 115.3° | 65.1° |
| O3 | C3 | C4 | H4 | 124.7° | 55.0° |
| O3 | C3 | C4 | H4A | 0.9° | 175.0° |
| HO3 | O3 | C3 | C2 | 88.2° | 60.0° |
| HO3 | O3 | C3 | C4 | 39.7° | 59.9° |
| HO3 | O3 | C3 | H3 | 154.4° | 180.0° |
| C2 | C3 | C4 | H3 | 116.5° | 120.0° |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2A | 120.8° | 120.0° |
| C3 | C2 | H2 | H2A | 120.8° | 120.1° |
| C3 | C2 | C1 | O1 | 151.4° | 180.0° |
| C3 | C2 | C1 | O2 | 24.8° | 0.1° |
| C2 | C3 | C4 | C5 | 8.4° | 175.0° |
| C2 | C3 | C4 | H4 | 111.6° | 65.0° |
| C2 | C3 | C4 | H4A | 124.5° | 55.1° |
| C4 | C3 | C2 | C1 | 100.3° | 175.0° |
| C4 | C3 | C2 | H2 | 19.7° | 55.1° |
| C4 | C3 | C2 | H2A | 138.9° | 65.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 116.2° | 120.0° |
| C3 | C4 | H4 | H4A | 116.7° | 120.0° |
| C3 | C4 | C5 | C6 | 140.0° | 180.0° |
| C3 | C4 | C5 | H5 | 20.0° | 60.0° |
| C3 | C4 | C5 | H5A | 100.8° | 60.1° |
| H3 | C3 | C2 | C1 | 13.9° | 55.0° |
| H3 | C3 | C2 | H2 | 133.9° | 64.9° |
| H3 | C3 | C2 | H2A | 106.8° | 175.0° |
| H3 | C3 | C4 | C5 | 124.9° | 55.0° |
| H3 | C3 | C4 | H4 | 4.9° | 175.1° |
| H3 | C3 | C4 | H4A | 118.9° | 64.9° |
| C1 | C2 | H2 | H2A | 120.8° | 120.0° |
| C2 | C1 | O1 | O2 | 175.8° | 179.9° |
| H2 | C2 | C1 | O1 | 88.6° | 60.1° |
| H2 | C2 | C1 | O2 | 95.2° | 120.0° |
| H2A | C2 | C1 | O1 | 30.6° | 60.0° |
| H2A | C2 | C1 | O2 | 145.5° | 119.9° |
| C5 | C4 | H4 | H4A | 116.6° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 119.2° | 120.0° |
| C4 | C5 | H5 | H5A | 119.2° | 120.0° |
| C4 | C5 | C6 | C7 | 164.3° | 180.0° |
| C4 | C5 | C6 | H6 | 75.7° | 60.0° |
| C4 | C5 | C6 | H6A | 45.4° | 60.0° |
| H4 | C4 | C5 | C6 | 100.0° | 60.0° |
| H4 | C4 | C5 | H5 | 140.0° | 180.0° |
| H4 | C4 | C5 | H5A | 19.2° | 60.0° |
| H4A | C4 | C5 | C6 | 23.9° | 60.0° |
| H4A | C4 | C5 | H5 | 96.2° | 60.0° |
| H4A | C4 | C5 | H5A | 143.0° | 180.0° |
| C6 | C5 | H5 | H5A | 119.2° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 118.9° | 120.0° |
| C5 | C6 | H6 | H6A | 119.0° | 120.0° |
| C5 | C6 | C7 | C8 | 176.2° | 180.0° |
| C5 | C6 | C7 | H7 | 56.2° | 60.0° |
| C5 | C6 | C7 | H7A | 65.2° | 60.0° |
| H5 | C5 | C6 | C7 | 44.3° | 60.0° |
| H5 | C5 | C6 | H6 | 164.3° | 180.0° |
| H5 | C5 | C6 | H6A | 74.6° | 60.0° |
| H5A | C5 | C6 | C7 | 76.6° | 60.0° |
| H5A | C5 | C6 | H6 | 43.4° | 60.0° |
| H5A | C5 | C6 | H6A | 164.5° | 180.0° |
| C7 | C6 | H6 | H6A | 119.0° | 120.1° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 118.6° | 120.0° |
| C6 | C7 | H7 | H7A | 118.7° | 120.0° |
| C6 | C7 | C8 | C9 | 82.5° | 180.0° |
| C6 | C7 | C8 | H8 | 37.5° | 60.0° |
| C6 | C7 | C8 | H8A | 159.8° | 60.0° |
| H6 | C6 | C7 | C8 | 63.8° | 60.1° |
| H6 | C6 | C7 | H7 | 176.2° | 180.0° |
| H6 | C6 | C7 | H7A | 54.8° | 60.0° |
| H6A | C6 | C7 | C8 | 57.2° | 60.0° |
| H6A | C6 | C7 | H7 | 62.7° | 60.0° |
| H6A | C6 | C7 | H7A | 175.9° | 180.0° |
| C8 | C7 | H7 | H7A | 118.7° | 120.1° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 117.7° | 120.0° |
| C7 | C8 | H8 | H8A | 117.9° | 120.1° |
| C7 | C8 | C9 | C10 | 134.2° | 180.0° |
| C7 | C8 | C9 | H9 | 14.2° | 60.0° |
| C7 | C8 | C9 | H9A | 106.7° | 60.0° |
| H7 | C7 | C8 | C9 | 157.5° | 60.0° |
| H7 | C7 | C8 | H8 | 82.5° | 180.0° |
| H7 | C7 | C8 | H8A | 39.8° | 60.0° |
| H7A | C7 | C8 | C9 | 36.1° | 60.0° |
| H7A | C7 | C8 | H8 | 156.1° | 60.0° |
| H7A | C7 | C8 | H8A | 81.6° | 180.0° |
| C9 | C8 | H8 | H8A | 117.9° | 120.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 119.1° | 120.0° |
| C8 | C9 | H9 | H9A | 119.1° | 120.0° |
| C8 | C9 | C10 | H10 | 89.9° | 60.0° |
| C8 | C9 | C10 | H10A | 31.7° | 60.0° |
| H8 | C8 | C9 | C10 | 105.8° | 60.0° |
| H8 | C8 | C9 | H9 | 134.2° | 180.0° |
| H8 | C8 | C9 | H9A | 13.3° | 60.0° |
| H8A | C8 | C9 | C10 | 16.5° | 60.0° |
| H8A | C8 | C9 | H9 | 103.5° | 60.0° |
| H8A | C8 | C9 | H9A | 135.7° | 180.0° |
| C10 | C9 | H9 | H9A | 119.1° | 119.9° |
| C9 | C10 | H10 | H10A | 118.5° | 120.0° |
| H9 | C9 | C10 | H10 | 30.1° | 60.0° |
| H9 | C9 | C10 | H10A | 151.7° | 180.0° |
| H9A | C9 | C10 | H10 | 151.0° | 179.9° |
| H9A | C9 | C10 | H10A | 87.4° | 60.1° |
