DHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.30Å | 1.41Å | |
| C2 | C1 | sing | 1.50Å | 1.41Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O3 | sing | 1.36Å | 1.33Å | |
| C3 | C4 | sing | 1.50Å | 1.42Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.33Å | |
| C4 | C5 | sing | 1.53Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HA | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.43Å | |
| C5 | O5 | sing | 1.43Å | 1.39Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C1 | C6 | sing | 1.53Å | 1.40Å | |
| C1 | C | sing | 1.51Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C | O1 | doub | 1.21Å | 1.31Å | |
| C | O2 | sing | 1.34Å | 1.33Å | |
| O2 | HC | sing | 0.97Å | 0.95Å | |
| O5 | HB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 115.9° | 124.0° |
| C3 | C2 | H2 | 122.1° | 118.0° |
| C2 | C3 | O3 | 112.5° | 118.0° |
| C2 | C3 | C4 | 125.0° | 124.0° |
| C1 | C2 | H2 | 122.1° | 118.0° |
| C2 | C1 | C6 | 116.2° | 110.2° |
| C2 | C1 | C | 113.6° | 109.2° |
| C2 | C1 | H1 | 98.7° | 109.3° |
| O3 | C3 | C4 | 120.9° | 118.0° |
| C3 | O3 | H3 | 112.4° | 106.8° |
| C3 | C4 | O4 | 107.8° | 109.3° |
| C3 | C4 | C5 | 112.6° | 110.1° |
| C3 | C4 | H4 | 108.7° | 109.3° |
| O4 | C4 | C5 | 110.3° | 109.7° |
| O4 | C4 | H4 | 108.6° | 109.3° |
| C4 | O4 | HA | 107.8° | 106.9° |
| C5 | C4 | H4 | 108.7° | 109.1° |
| C4 | C5 | C6 | 109.0° | 108.7° |
| C4 | C5 | O5 | 104.4° | 109.7° |
| C4 | C5 | H5 | 111.4° | 109.6° |
| C6 | C5 | O5 | 108.9° | 109.6° |
| C6 | C5 | H5 | 111.4° | 109.6° |
| C5 | C6 | C1 | 119.5° | 108.5° |
| C5 | C6 | H6C1 | 108.6° | 109.6° |
| C5 | C6 | H6C2 | 108.6° | 109.7° |
| O5 | C5 | H5 | 111.4° | 109.6° |
| C5 | O5 | HB | 108.9° | 106.8° |
| C6 | C1 | C | 123.5° | 109.4° |
| C6 | C1 | H1 | 98.7° | 109.4° |
| C1 | C6 | H6C1 | 108.6° | 109.6° |
| C1 | C6 | H6C2 | 108.6° | 109.7° |
| C | C1 | H1 | 98.7° | 109.4° |
| C1 | C | O1 | 115.7° | 119.9° |
| C1 | C | O2 | 117.4° | 120.0° |
| H6C1 | C6 | H6C2 | 101.4° | 109.8° |
| O1 | C | O2 | 125.9° | 120.1° |
| C | O2 | HC | 117.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | O3 | C4 | 166.3° | 179.8° |
| C2 | C3 | O3 | H3 | 180.0° | 0.0° |
| C2 | C3 | C4 | O4 | 146.6° | 137.2° |
| C2 | C3 | C4 | C5 | 24.7° | 16.7° |
| C2 | C3 | C4 | H4 | 95.8° | 103.1° |
| C3 | C2 | C1 | C6 | 9.9° | 17.1° |
| C3 | C2 | C1 | C | 162.2° | 137.3° |
| C3 | C2 | C1 | H1 | 94.3° | 103.1° |
| C1 | C2 | C3 | O3 | 159.9° | 179.5° |
| C1 | C2 | C3 | C4 | 5.8° | 0.2° |
| C2 | C1 | C6 | C5 | 36.1° | 49.5° |
| C2 | C1 | C6 | C | 149.3° | 120.1° |
| C2 | C1 | C6 | H1 | 104.3° | 120.2° |
| C2 | C1 | C | H1 | 103.5° | 119.6° |
| C2 | C1 | C6 | H6C1 | 89.2° | 70.2° |
| C2 | C1 | C6 | H6C2 | 161.4° | 169.3° |
| C2 | C1 | C | O1 | 120.1° | 120.7° |
| C2 | C1 | C | O2 | 49.5° | 59.4° |
| H2 | C2 | C3 | O3 | 20.1° | 0.5° |
| H2 | C2 | C3 | C4 | 174.2° | 179.7° |
| H2 | C2 | C1 | C6 | 170.1° | 162.8° |
| H2 | C2 | C1 | C | 17.8° | 42.7° |
| H2 | C2 | C1 | H1 | 85.7° | 77.0° |
| O3 | C3 | C4 | O4 | 17.9° | 42.5° |
| O3 | C3 | C4 | C5 | 139.8° | 163.0° |
| O3 | C3 | C4 | H4 | 99.7° | 77.1° |
| C4 | C3 | O3 | H3 | 13.7° | 179.7° |
| C3 | C4 | O4 | C5 | 123.4° | 120.8° |
| C3 | C4 | O4 | H4 | 117.6° | 119.7° |
| C3 | C4 | C5 | H4 | 120.5° | 120.0° |
| C3 | C4 | O4 | HA | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 44.8° | 49.2° |
| C3 | C4 | C5 | O5 | 161.0° | 169.1° |
| C3 | C4 | C5 | H5 | 78.6° | 70.6° |
| O4 | C4 | C5 | H4 | 119.0° | 119.7° |
| O4 | C4 | C5 | C6 | 165.3° | 169.5° |
| O4 | C4 | C5 | O5 | 78.5° | 70.6° |
| O4 | C4 | C5 | H5 | 41.9° | 49.7° |
| C5 | C4 | O4 | HA | 56.6° | 179.2° |
| C4 | C5 | C6 | O5 | 113.3° | 119.9° |
| C4 | C5 | C6 | H5 | 123.4° | 119.8° |
| C4 | C5 | O5 | H5 | 120.4° | 120.4° |
| C4 | C5 | C6 | C1 | 54.0° | 67.5° |
| C4 | C5 | C6 | H6C1 | 71.3° | 52.1° |
| C4 | C5 | C6 | H6C2 | 179.2° | 172.7° |
| C4 | C5 | O5 | HB | 63.7° | 60.3° |
| H4 | C4 | O4 | HA | 62.4° | 59.7° |
| H4 | C4 | C5 | C6 | 75.7° | 70.8° |
| H4 | C4 | C5 | O5 | 40.5° | 49.1° |
| H4 | C4 | C5 | H5 | 160.9° | 169.4° |
| C6 | C5 | O5 | H5 | 123.3° | 120.3° |
| C5 | C6 | C1 | H6C1 | 125.3° | 119.6° |
| C5 | C6 | C1 | H6C2 | 125.3° | 119.8° |
| C5 | C6 | C1 | C | 174.7° | 169.5° |
| C5 | C6 | C1 | H1 | 68.2° | 70.7° |
| C5 | C6 | H6C1 | H6C2 | 114.3° | 120.6° |
| C6 | C5 | O5 | HB | 180.0° | 179.6° |
| O5 | C5 | C6 | C1 | 167.3° | 172.6° |
| O5 | C5 | C6 | H6C1 | 42.0° | 67.8° |
| O5 | C5 | C6 | H6C2 | 67.4° | 52.9° |
| H5 | C5 | C6 | C1 | 69.4° | 52.3° |
| H5 | C5 | C6 | H6C1 | 165.3° | 171.9° |
| H5 | C5 | C6 | H6C2 | 55.9° | 67.4° |
| H5 | C5 | O5 | HB | 56.7° | 60.1° |
| C6 | C1 | C | H1 | 106.5° | 119.7° |
| C1 | C6 | H6C1 | H6C2 | 114.3° | 120.5° |
| C6 | C1 | C | O1 | 29.9° | 0.1° |
| C6 | C1 | C | O2 | 160.5° | 179.9° |
| C | C1 | C6 | H6C1 | 60.0° | 49.9° |
| C | C1 | C6 | H6C2 | 49.4° | 70.7° |
| C1 | C | O1 | O2 | 168.6° | 179.9° |
| C1 | C | O2 | HC | 180.0° | 179.9° |
| H1 | C1 | C6 | H6C1 | 166.5° | 169.7° |
| H1 | C1 | C6 | H6C2 | 57.1° | 49.1° |
| H1 | C1 | C | O1 | 136.4° | 119.7° |
| H1 | C1 | C | O2 | 54.0° | 60.2° |
| O1 | C | O2 | HC | 11.6° | 0.1° |
