KDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | O5 | sing | 1.44Å | 1.47Å | |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| O5 | C2 | sing | 1.44Å | 1.43Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.55Å | 1.56Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| O2 | C2 | sing | 1.43Å | 1.46Å | |
| C1 | O1A | doub | 1.21Å | 1.23Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 105.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C6 | H61 | 110.8° | 109.5° |
| O6 | C6 | H62 | 111.7° | 109.5° |
| C6 | C5 | O5 | 111.2° | 110.6° |
| C6 | C5 | C4 | 114.4° | 110.6° |
| C5 | C6 | H61 | 110.8° | 109.4° |
| C5 | C6 | H62 | 111.7° | 109.5° |
| C6 | C5 | H5 | 103.0° | 110.5° |
| O5 | C5 | C4 | 102.6° | 103.5° |
| C5 | O5 | C2 | 106.3° | 107.0° |
| O5 | C5 | H5 | 114.7° | 110.6° |
| C5 | C4 | O4 | 109.2° | 110.9° |
| C5 | C4 | C3 | 103.3° | 102.1° |
| C4 | C5 | H5 | 111.5° | 110.8° |
| C5 | C4 | H4 | 114.0° | 110.9° |
| O5 | C2 | C3 | 103.7° | 107.3° |
| O5 | C2 | O2 | 115.5° | 109.8° |
| O5 | C2 | C1 | 107.4° | 109.9° |
| O4 | C4 | C3 | 110.8° | 110.9° |
| O4 | C4 | H4 | 107.0° | 110.8° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 104.9° | 104.2° |
| C3 | C4 | H4 | 112.5° | 111.0° |
| C4 | C3 | H31 | 111.0° | 110.5° |
| C4 | C3 | H32 | 112.0° | 110.5° |
| C3 | C2 | O2 | 114.0° | 109.9° |
| C3 | C2 | C1 | 109.9° | 109.9° |
| C2 | C3 | H31 | 111.0° | 110.5° |
| C2 | C3 | H32 | 112.0° | 110.5° |
| O2 | C2 | C1 | 106.3° | 110.0° |
| C2 | O2 | HO2 | 109.5° | 114.1° |
| O1A | C1 | O1B | 126.7° | 120.0° |
| O1A | C1 | C2 | 116.0° | 120.0° |
| O1B | C1 | C2 | 117.2° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.1° |
| H61 | C6 | H62 | 106.4° | 109.5° |
| H31 | C3 | H32 | 106.0° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 121.5° | 120.0° |
| O6 | C6 | C5 | O5 | 58.8° | 66.4° |
| O6 | C6 | C5 | C4 | 174.3° | 179.5° |
| O6 | C6 | H61 | H62 | 121.6° | 120.0° |
| O6 | C6 | C5 | H5 | 64.6° | 56.4° |
| C6 | C5 | O5 | C4 | 122.7° | 118.6° |
| C6 | C5 | O5 | H5 | 116.3° | 122.8° |
| C6 | C5 | C4 | H5 | 116.3° | 122.9° |
| C6 | C5 | O5 | C2 | 167.8° | 158.6° |
| C6 | C5 | C4 | O4 | 91.6° | 86.2° |
| C6 | C5 | C4 | C3 | 150.5° | 155.5° |
| C5 | C6 | O6 | HO6 | 46.2° | 180.0° |
| C5 | C6 | H61 | H62 | 121.6° | 120.0° |
| C6 | C5 | C4 | H4 | 28.0° | 37.3° |
| O5 | C5 | C4 | H5 | 123.2° | 118.5° |
| O5 | C5 | C4 | O4 | 147.9° | 155.2° |
| O5 | C5 | C4 | C3 | 30.0° | 37.0° |
| C5 | O5 | C2 | C3 | 40.5° | 26.5° |
| C5 | O5 | C2 | O2 | 84.9° | 93.0° |
| C5 | O5 | C2 | C1 | 156.7° | 145.9° |
| O5 | C5 | C6 | H61 | 61.3° | 53.6° |
| O5 | C5 | C6 | H62 | 179.7° | 173.6° |
| O5 | C5 | C4 | H4 | 92.4° | 81.3° |
| C4 | C5 | O5 | C2 | 45.2° | 40.0° |
| C5 | C4 | O4 | C3 | 113.1° | 112.7° |
| C5 | C4 | O4 | H4 | 123.9° | 123.6° |
| C5 | C4 | C3 | H4 | 123.5° | 118.2° |
| C5 | C4 | C3 | C2 | 6.7° | 20.9° |
| C4 | C5 | C6 | H61 | 54.3° | 60.5° |
| C4 | C5 | C6 | H62 | 64.2° | 59.5° |
| C5 | C4 | O4 | HO4 | 50.4° | 180.0° |
| C5 | C4 | C3 | H31 | 126.7° | 139.6° |
| C5 | C4 | C3 | H32 | 115.0° | 97.8° |
| O5 | C2 | C3 | C4 | 19.7° | 2.0° |
| O5 | C2 | C3 | O2 | 126.3° | 119.4° |
| O5 | C2 | C3 | C1 | 114.5° | 119.4° |
| O5 | C2 | O2 | C1 | 118.9° | 121.1° |
| O5 | C2 | C1 | O1A | 152.5° | 116.4° |
| O5 | C2 | C1 | O1B | 28.2° | 63.5° |
| C2 | O5 | C5 | H5 | 75.9° | 78.7° |
| O5 | C2 | C3 | H31 | 100.3° | 116.7° |
| O5 | C2 | C3 | H32 | 141.4° | 120.7° |
| O5 | C2 | O2 | HO2 | 38.8° | 61.4° |
| O4 | C4 | C3 | H4 | 119.7° | 123.7° |
| O4 | C4 | C3 | C2 | 123.6° | 139.0° |
| O4 | C4 | C5 | H5 | 24.7° | 36.7° |
| O4 | C4 | C3 | H31 | 116.5° | 102.3° |
| O4 | C4 | C3 | H32 | 1.8° | 20.4° |
| C4 | C3 | C2 | H31 | 120.0° | 118.7° |
| C4 | C3 | C2 | H32 | 121.7° | 118.7° |
| C4 | C3 | C2 | O2 | 106.7° | 117.4° |
| C4 | C3 | C2 | C1 | 134.1° | 121.5° |
| C3 | C4 | C5 | H5 | 93.2° | 81.6° |
| C3 | C4 | O4 | HO4 | 163.5° | 67.3° |
| C4 | C3 | H31 | H32 | 121.8° | 122.6° |
| C3 | C2 | O2 | C1 | 121.2° | 121.1° |
| C3 | C2 | C1 | O1A | 95.4° | 125.8° |
| C3 | C2 | C1 | O1B | 83.9° | 54.3° |
| C2 | C3 | C4 | H4 | 116.7° | 97.3° |
| C2 | C3 | H31 | H32 | 121.9° | 122.6° |
| C3 | C2 | O2 | HO2 | 81.1° | 179.3° |
| O2 | C2 | C1 | O1A | 28.4° | 4.7° |
| O2 | C2 | C1 | O1B | 152.3° | 175.4° |
| O2 | C2 | C3 | H31 | 133.4° | 123.9° |
| O2 | C2 | C3 | H32 | 15.1° | 1.3° |
| O1A | C1 | O1B | C2 | 179.3° | 179.9° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.1° |
| C1 | C2 | C3 | H31 | 14.1° | 2.7° |
| C1 | C2 | C3 | H32 | 104.2° | 119.9° |
| C1 | C2 | O2 | HO2 | 157.7° | 59.6° |
| C2 | C1 | O1B | HO1B | 179.3° | 180.0° |
| HO6 | O6 | C6 | H61 | 73.8° | 60.0° |
| HO6 | O6 | C6 | H62 | 167.7° | 60.0° |
| H61 | C6 | C5 | H5 | 175.4° | 176.4° |
| H62 | C6 | C5 | H5 | 57.0° | 63.6° |
| H5 | C5 | C4 | H4 | 144.3° | 160.2° |
| H4 | C4 | O4 | HO4 | 73.5° | 56.4° |
| H4 | C4 | C3 | H31 | 3.3° | 21.4° |
| H4 | C4 | C3 | H32 | 121.5° | 144.0° |
