DKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.60Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| 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 | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 115.7° | 109.5° |
| C11 | C10 | H11 | 107.9° | 109.5° |
| C11 | C10 | H12 | 107.9° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C9 | C8 | 108.8° | 109.5° |
| C10 | C9 | H9 | 109.6° | 109.5° |
| C10 | C9 | H10 | 109.7° | 109.5° |
| C9 | C10 | H11 | 107.9° | 109.4° |
| C9 | C10 | H12 | 107.9° | 109.5° |
| C9 | C8 | C7 | 118.2° | 109.5° |
| C9 | C8 | H7 | 107.2° | 109.4° |
| C9 | C8 | H8 | 107.3° | 109.5° |
| C8 | C9 | H9 | 109.6° | 109.4° |
| C8 | C9 | H10 | 109.6° | 109.5° |
| C8 | C7 | C6 | 106.8° | 109.5° |
| C8 | C7 | H5 | 110.1° | 109.4° |
| C8 | C7 | H6 | 110.1° | 109.5° |
| C7 | C8 | H7 | 107.2° | 109.4° |
| C7 | C8 | H8 | 107.2° | 109.5° |
| C6 | C5 | C4 | 123.4° | 109.5° |
| C5 | C6 | C7 | 121.9° | 109.5° |
| C6 | C5 | H1 | 105.9° | 109.4° |
| C6 | C5 | H2 | 105.9° | 109.5° |
| C5 | C6 | H3 | 106.3° | 109.4° |
| C5 | C6 | H4 | 106.3° | 109.5° |
| C5 | C4 | O4 | 101.1° | 109.5° |
| C5 | C4 | O3 | 94.6° | 109.5° |
| C4 | C5 | H1 | 105.9° | 109.4° |
| C4 | C5 | H2 | 105.9° | 109.5° |
| C5 | C4 | H18 | 115.5° | 109.4° |
| O4 | C4 | O3 | 103.8° | 109.5° |
| C4 | O4 | H16 | 109.5° | 114.0° |
| O4 | C4 | H18 | 119.0° | 109.4° |
| C7 | C6 | H3 | 106.3° | 109.5° |
| C7 | C6 | H4 | 106.3° | 109.5° |
| C6 | C7 | H5 | 110.1° | 109.5° |
| C6 | C7 | H6 | 110.1° | 109.5° |
| C4 | O3 | H17 | 109.5° | 113.9° |
| O3 | C4 | H18 | 119.0° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H11 | 120.9° | 120.0° |
| C11 | C10 | C9 | H12 | 120.9° | 120.1° |
| C11 | C10 | C9 | C8 | 75.0° | 180.0° |
| C11 | C10 | C9 | H9 | 165.1° | 60.1° |
| C11 | C10 | C9 | H10 | 44.9° | 60.0° |
| C11 | C10 | H11 | H12 | 117.2° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 119.9° |
| C10 | C11 | H13 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 119.9° |
| C10 | C9 | C8 | H9 | 119.9° | 119.9° |
| C10 | C9 | C8 | H10 | 119.9° | 120.1° |
| C10 | C9 | C8 | C7 | 131.5° | 180.0° |
| C10 | C9 | C8 | H7 | 107.2° | 60.1° |
| C10 | C9 | C8 | H8 | 10.3° | 60.0° |
| C10 | C9 | H9 | H10 | 120.3° | 120.1° |
| C9 | C10 | H11 | H12 | 117.2° | 120.0° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | H14 | 60.0° | 60.0° |
| C9 | C10 | C11 | H15 | 60.0° | 59.9° |
| C9 | C8 | C7 | H7 | 121.2° | 119.9° |
| C9 | C8 | C7 | H8 | 121.2° | 120.1° |
| C9 | C8 | C7 | C6 | 169.7° | 180.0° |
| C9 | C8 | C7 | H5 | 50.1° | 60.0° |
| C9 | C8 | C7 | H6 | 70.8° | 59.9° |
| C9 | C8 | H7 | H8 | 116.1° | 120.1° |
| C8 | C9 | H9 | H10 | 120.3° | 120.0° |
| C8 | C9 | C10 | H11 | 45.9° | 60.0° |
| C8 | C9 | C10 | H12 | 164.1° | 59.9° |
| C8 | C7 | C6 | C5 | 85.0° | 180.0° |
| C8 | C7 | C6 | H5 | 119.6° | 120.0° |
| C8 | C7 | C6 | H6 | 119.6° | 120.1° |
| C8 | C7 | C6 | H3 | 153.2° | 60.0° |
| C8 | C7 | C6 | H4 | 36.7° | 60.0° |
| C8 | C7 | H5 | H6 | 121.2° | 120.0° |
| C7 | C8 | H7 | H8 | 116.0° | 120.0° |
| C7 | C8 | C9 | H9 | 11.7° | 60.1° |
| C7 | C8 | C9 | H10 | 108.5° | 59.9° |
| C6 | C5 | C4 | H1 | 121.9° | 119.9° |
| C6 | C5 | C4 | H2 | 121.9° | 120.1° |
| C6 | C5 | C4 | O4 | 123.6° | 175.0° |
| C5 | C6 | C7 | H3 | 121.7° | 120.0° |
| C5 | C6 | C7 | H4 | 121.7° | 120.0° |
| C6 | C5 | C4 | O3 | 18.6° | 65.0° |
| C6 | C5 | H1 | H2 | 113.7° | 120.0° |
| C5 | C6 | H3 | H4 | 114.4° | 120.0° |
| C5 | C6 | C7 | H5 | 155.4° | 60.0° |
| C5 | C6 | C7 | H6 | 34.5° | 59.9° |
| C6 | C5 | C4 | H18 | 106.6° | 55.1° |
| C5 | C4 | O4 | O3 | 97.5° | 120.1° |
| C5 | C4 | O4 | H18 | 127.6° | 119.9° |
| C4 | C5 | C6 | C7 | 105.7° | 180.0° |
| C5 | C4 | O3 | H18 | 122.5° | 120.0° |
| C4 | C5 | H1 | H2 | 113.8° | 120.0° |
| C4 | C5 | C6 | H3 | 16.0° | 60.0° |
| C4 | C5 | C6 | H4 | 132.6° | 59.9° |
| C5 | C4 | O4 | H16 | 180.0° | 179.9° |
| C5 | C4 | O3 | H17 | 180.0° | 59.9° |
| O4 | C4 | O3 | H18 | 134.9° | 120.0° |
| O4 | C4 | C5 | H1 | 1.7° | 65.1° |
| O4 | C4 | C5 | H2 | 114.5° | 54.9° |
| O4 | C4 | O3 | H17 | 77.4° | 60.1° |
| C7 | C6 | C5 | H1 | 16.2° | 60.1° |
| C7 | C6 | C5 | H2 | 132.4° | 60.0° |
| C7 | C6 | H3 | H4 | 114.4° | 120.0° |
| C6 | C7 | H5 | H6 | 121.2° | 120.0° |
| C6 | C7 | C8 | H7 | 69.1° | 60.1° |
| C6 | C7 | C8 | H8 | 48.4° | 59.9° |
| O3 | C4 | C5 | H1 | 103.3° | 54.9° |
| O3 | C4 | C5 | H2 | 140.4° | 175.0° |
| O3 | C4 | O4 | H16 | 82.5° | 60.0° |
| H1 | C5 | C6 | H3 | 137.9° | 180.0° |
| H1 | C5 | C6 | H4 | 105.5° | 60.0° |
| H1 | C5 | C4 | H18 | 131.5° | 175.0° |
| H2 | C5 | C6 | H3 | 105.9° | 60.0° |
| H2 | C5 | C6 | H4 | 10.7° | 180.0° |
| H2 | C5 | C4 | H18 | 15.2° | 65.0° |
| H3 | C6 | C7 | H5 | 33.6° | NaN° |
| H3 | C6 | C7 | H6 | 87.2° | 60.1° |
| H4 | C6 | C7 | H5 | 82.9° | 60.0° |
| H4 | C6 | C7 | H6 | 156.2° | 180.0° |
| H5 | C7 | C8 | H7 | 171.3° | 180.0° |
| H5 | C7 | C8 | H8 | 71.2° | 60.1° |
| H6 | C7 | C8 | H7 | 50.5° | 60.0° |
| H6 | C7 | C8 | H8 | 168.0° | 180.0° |
| H7 | C8 | C9 | H9 | 132.9° | 180.0° |
| H7 | C8 | C9 | H10 | 12.7° | 60.0° |
| H8 | C8 | C9 | H9 | 109.6° | 60.0° |
| H8 | C8 | C9 | H10 | 130.2° | 180.0° |
| H9 | C9 | C10 | H11 | 74.0° | 179.9° |
| H9 | C9 | C10 | H12 | 44.2° | 60.0° |
| H10 | C9 | C10 | H11 | 165.8° | 60.0° |
| H10 | C9 | C10 | H12 | 76.0° | 180.0° |
| H11 | C10 | C11 | H13 | 59.1° | 60.0° |
| H11 | C10 | C11 | H14 | 60.9° | 180.0° |
| H11 | C10 | C11 | H15 | 179.1° | 60.0° |
| H12 | C10 | C11 | H13 | 59.0° | 59.9° |
| H12 | C10 | C11 | H14 | 179.1° | 60.1° |
| H12 | C10 | C11 | H15 | 60.9° | 180.0° |
| H13 | C11 | H14 | H15 | 119.9° | 120.1° |
| H16 | O4 | C4 | H18 | 52.4° | 60.0° |
| H17 | O3 | C4 | H18 | 57.5° | 180.0° |
