DKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 115.7° | 109.5° |
| C9 | C8 | H7 | 107.9° | 109.5° |
| C9 | C8 | H8 | 107.9° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| O4 | C4 | C5 | 108.0° | 109.5° |
| O4 | C4 | O3 | 110.6° | 109.5° |
| C4 | O4 | H12 | 109.5° | 114.0° |
| O4 | C4 | H14 | 110.5° | 109.5° |
| C8 | C7 | C6 | 116.0° | 109.5° |
| C8 | C7 | H5 | 107.8° | 109.4° |
| C8 | C7 | H6 | 107.8° | 109.5° |
| C7 | C8 | H7 | 107.9° | 109.4° |
| C7 | C8 | H8 | 107.9° | 109.5° |
| C4 | C5 | C6 | 113.3° | 109.5° |
| C5 | C4 | O3 | 108.7° | 109.5° |
| C4 | C5 | H1 | 108.5° | 109.5° |
| C4 | C5 | H2 | 108.5° | 109.4° |
| C5 | C4 | H14 | 109.0° | 109.5° |
| C5 | C6 | C7 | 114.2° | 109.5° |
| C6 | C5 | H1 | 108.5° | 109.5° |
| C6 | C5 | H2 | 108.5° | 109.5° |
| C5 | C6 | H3 | 108.3° | 109.5° |
| C5 | C6 | H4 | 108.3° | 109.5° |
| C4 | O3 | H13 | 109.5° | 114.0° |
| O3 | C4 | H14 | 110.0° | 109.5° |
| C7 | C6 | H3 | 108.3° | 109.5° |
| C7 | C6 | H4 | 108.3° | 109.4° |
| C6 | C7 | H5 | 107.8° | 109.5° |
| C6 | C7 | H6 | 107.8° | 109.5° |
| 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° |
| H9 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H7 | 120.9° | 120.0° |
| C9 | C8 | C7 | H8 | 120.9° | 120.0° |
| C9 | C8 | C7 | C6 | 70.7° | NaN° |
| C9 | C8 | C7 | H5 | 168.4° | 60.1° |
| C9 | C8 | C7 | H6 | 50.2° | 60.0° |
| C9 | C8 | H7 | H8 | 117.1° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| O4 | C4 | C5 | O3 | 120.0° | 120.0° |
| O4 | C4 | C5 | H14 | 120.0° | 120.0° |
| O4 | C4 | C5 | C6 | 102.6° | 175.0° |
| O4 | C4 | O3 | H14 | 122.3° | 120.0° |
| O4 | C4 | C5 | H1 | 136.9° | 65.0° |
| O4 | C4 | C5 | H2 | 18.0° | 55.0° |
| O4 | C4 | O3 | H13 | 180.0° | 60.0° |
| C8 | C7 | C6 | C5 | 81.3° | 179.9° |
| C8 | C7 | C6 | H5 | 121.0° | 119.9° |
| C8 | C7 | C6 | H6 | 121.0° | 120.1° |
| C8 | C7 | C6 | H3 | 157.9° | 60.0° |
| C8 | C7 | C6 | H4 | 39.4° | 60.0° |
| C8 | C7 | H5 | H6 | 117.1° | 120.0° |
| C7 | C8 | H7 | H8 | 117.2° | 120.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | H10 | 60.0° | 60.0° |
| C7 | C8 | C9 | H11 | 60.0° | 59.9° |
| C4 | C5 | C6 | H1 | 120.6° | 120.0° |
| C4 | C5 | C6 | H2 | 120.5° | 119.9° |
| C5 | C4 | O3 | H14 | 119.3° | 120.0° |
| C4 | C5 | C6 | C7 | 68.4° | 180.0° |
| C4 | C5 | H1 | H2 | 118.3° | 120.0° |
| C4 | C5 | C6 | H3 | 52.3° | 60.0° |
| C4 | C5 | C6 | H4 | 170.9° | 60.0° |
| C5 | C4 | O4 | H12 | 180.0° | 180.0° |
| C5 | C4 | O3 | H13 | 61.6° | 60.0° |
| C6 | C5 | C4 | O3 | 17.5° | 65.0° |
| C5 | C6 | C7 | H3 | 120.7° | 120.0° |
| C5 | C6 | C7 | H4 | 120.7° | 120.0° |
| C6 | C5 | H1 | H2 | 118.3° | 120.0° |
| C5 | C6 | H3 | H4 | 117.9° | 120.0° |
| C5 | C6 | C7 | H5 | 157.7° | 60.0° |
| C5 | C6 | C7 | H6 | 39.6° | 60.0° |
| C6 | C5 | C4 | H14 | 137.4° | 55.0° |
| O3 | C4 | C5 | H1 | 103.1° | 55.0° |
| O3 | C4 | C5 | H2 | 138.0° | 175.0° |
| O3 | C4 | O4 | H12 | 61.2° | 60.0° |
| C7 | C6 | C5 | H1 | 171.0° | 60.0° |
| C7 | C6 | C5 | H2 | 52.1° | 60.1° |
| C7 | C6 | H3 | H4 | 117.8° | 120.0° |
| C6 | C7 | H5 | H6 | 117.0° | 120.0° |
| C6 | C7 | C8 | H7 | 50.2° | 60.0° |
| C6 | C7 | C8 | H8 | 168.4° | 60.0° |
| H1 | C5 | C6 | H3 | 68.3° | NaN° |
| H1 | C5 | C6 | H4 | 50.4° | 60.0° |
| H1 | C5 | C4 | H14 | 16.8° | 175.0° |
| H2 | C5 | C6 | H3 | 172.8° | 60.0° |
| H2 | C5 | C6 | H4 | 68.5° | 180.0° |
| H2 | C5 | C4 | H14 | 102.1° | 64.9° |
| H3 | C6 | C7 | H5 | 37.0° | 179.9° |
| H3 | C6 | C7 | H6 | 81.1° | 60.0° |
| H4 | C6 | C7 | H5 | 81.6° | 59.9° |
| H4 | C6 | C7 | H6 | 160.3° | 180.0° |
| H5 | C7 | C8 | H7 | 70.7° | 180.0° |
| H5 | C7 | C8 | H8 | 47.5° | 60.0° |
| H6 | C7 | C8 | H7 | 171.1° | 60.0° |
| H6 | C7 | C8 | H8 | 70.7° | 180.0° |
| H7 | C8 | C9 | H9 | 59.1° | 60.0° |
| H7 | C8 | C9 | H10 | 60.9° | 180.0° |
| H7 | C8 | C9 | H11 | 179.1° | 60.0° |
| H8 | C8 | C9 | H9 | 59.1° | 60.0° |
| H8 | C8 | C9 | H10 | 179.1° | 60.0° |
| H8 | C8 | C9 | H11 | 60.9° | 180.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | O4 | C4 | H14 | 60.9° | 60.0° |
| H13 | O3 | C4 | H14 | 57.7° | 180.0° |
