DQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C1 | C6 | sing | 1.53Å | 1.49Å | |
| C1 | C | sing | 1.51Å | 1.39Å | |
| C1 | O6 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.39Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.51Å | 1.43Å | |
| C5 | O5 | doub | 1.21Å | 1.09Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C | O1 | doub | 1.21Å | 1.32Å | |
| C | O2 | sing | 1.34Å | 1.33Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 111.3° | 109.4° |
| C2 | C1 | C | 116.2° | 109.5° |
| C2 | C1 | O6 | 109.8° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.8° |
| C1 | C2 | H21 | 111.1° | 109.4° |
| C1 | C2 | H22 | 111.1° | 109.4° |
| C6 | C1 | C | 102.3° | 109.5° |
| C6 | C1 | O6 | 116.7° | 109.5° |
| C1 | C6 | C5 | 111.3° | 108.5° |
| C1 | C6 | H61 | 111.5° | 109.6° |
| C1 | C6 | H62 | 111.5° | 109.7° |
| C | C1 | O6 | 100.2° | 109.4° |
| C1 | C | O1 | 121.9° | 120.1° |
| C1 | C | O2 | 123.0° | 120.0° |
| C1 | O6 | HO6 | 109.9° | 106.8° |
| C3 | C2 | H21 | 111.1° | 109.4° |
| C3 | C2 | H22 | 111.1° | 109.4° |
| C2 | C3 | O3 | 114.2° | 109.4° |
| C2 | C3 | C4 | 105.9° | 109.4° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| H21 | C2 | H22 | 99.3° | 109.3° |
| O3 | C3 | C4 | 107.6° | 109.5° |
| O3 | C3 | H3 | 106.5° | 109.5° |
| C3 | O3 | HO3 | 114.2° | 106.7° |
| C4 | C3 | H3 | 114.7° | 109.5° |
| C3 | C4 | O4 | 116.2° | 109.8° |
| C3 | C4 | C5 | 111.1° | 108.5° |
| C3 | C4 | H4 | 103.3° | 109.6° |
| O4 | C4 | C5 | 109.0° | 109.7° |
| O4 | C4 | H4 | 105.6° | 109.6° |
| C4 | O4 | HO4 | 116.2° | 106.8° |
| C5 | C4 | H4 | 111.3° | 109.6° |
| C4 | C5 | C6 | 116.1° | 118.3° |
| C4 | C5 | O5 | 134.0° | 120.8° |
| C6 | C5 | O5 | 110.0° | 120.8° |
| C5 | C6 | H61 | 111.5° | 109.6° |
| C5 | C6 | H62 | 111.5° | 109.7° |
| H61 | C6 | H62 | 98.9° | 109.8° |
| O1 | C | O2 | 115.1° | 119.9° |
| C | O2 | HO2 | 123.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 124.7° | 120.1° |
| C2 | C1 | C6 | O6 | 127.1° | 120.0° |
| C2 | C1 | C | O6 | 118.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.2° |
| C1 | C2 | C3 | H22 | 125.2° | 120.1° |
| C1 | C2 | H21 | H22 | 117.0° | 119.8° |
| C1 | C2 | C3 | O3 | 176.0° | 176.4° |
| C1 | C2 | C3 | C4 | 65.8° | 63.6° |
| C1 | C2 | C3 | H3 | 57.6° | 56.4° |
| C2 | C1 | C6 | C5 | 47.0° | 54.6° |
| C2 | C1 | C6 | H61 | 78.3° | 65.1° |
| C2 | C1 | C6 | H62 | 172.2° | 174.3° |
| C2 | C1 | C | O1 | 2.8° | 120.0° |
| C2 | C1 | C | O2 | 177.7° | 60.0° |
| C2 | C1 | O6 | HO6 | 179.9° | 180.0° |
| C6 | C1 | C | O6 | 120.4° | 120.0° |
| C6 | C1 | C2 | C3 | 60.6° | 63.6° |
| C6 | C1 | C2 | H21 | 174.2° | 56.6° |
| C6 | C1 | C2 | H22 | 64.6° | 176.3° |
| C1 | C6 | C5 | C4 | 42.7° | 51.3° |
| C1 | C6 | C5 | H61 | 125.3° | 119.6° |
| C1 | C6 | C5 | H62 | 125.2° | 119.8° |
| C1 | C6 | C5 | O5 | 137.7° | 128.8° |
| C1 | C6 | H61 | H62 | 117.4° | 120.5° |
| C6 | C1 | C | O1 | 118.6° | 120.0° |
| C6 | C1 | C | O2 | 60.9° | 60.0° |
| C6 | C1 | O6 | HO6 | 52.1° | 60.1° |
| C | C1 | C2 | C3 | 177.1° | 176.4° |
| C | C1 | C2 | H21 | 57.7° | 63.5° |
| C | C1 | C2 | H22 | 51.9° | 56.2° |
| C | C1 | C6 | C5 | 171.7° | 174.6° |
| C | C1 | C6 | H61 | 46.5° | 55.0° |
| C | C1 | C6 | H62 | 63.0° | 65.6° |
| C1 | C | O1 | O2 | 179.6° | 180.0° |
| C1 | C | O2 | HO2 | 180.0° | 180.0° |
| C | C1 | O6 | HO6 | 57.3° | 60.0° |
| O6 | C1 | C2 | C3 | 70.2° | 56.4° |
| O6 | C1 | C2 | H21 | 55.1° | 176.5° |
| O6 | C1 | C2 | H22 | 164.6° | 63.8° |
| O6 | C1 | C6 | C5 | 80.1° | 65.4° |
| O6 | C1 | C6 | H61 | 154.6° | 175.0° |
| O6 | C1 | C6 | H62 | 45.1° | 54.4° |
| O6 | C1 | C | O1 | 121.0° | 0.0° |
| O6 | C1 | C | O2 | 59.5° | 180.0° |
| C3 | C2 | H21 | H22 | 117.0° | 119.8° |
| C2 | C3 | O3 | C4 | 117.2° | 119.9° |
| C2 | C3 | O3 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | H3 | 119.2° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 176.9° | 174.5° |
| C2 | C3 | C4 | C5 | 57.7° | 54.6° |
| C2 | C3 | C4 | H4 | 61.8° | 65.1° |
| H21 | C2 | C3 | O3 | 50.7° | 63.4° |
| H21 | C2 | C3 | C4 | 168.9° | 56.6° |
| H21 | C2 | C3 | H3 | 67.6° | 176.6° |
| H22 | C2 | C3 | O3 | 58.8° | 56.3° |
| H22 | C2 | C3 | C4 | 59.4° | 176.3° |
| H22 | C2 | C3 | H3 | 177.2° | 63.7° |
| O3 | C3 | C4 | H3 | 118.3° | 120.1° |
| O3 | C3 | C4 | O4 | 54.4° | 65.6° |
| O3 | C3 | C4 | C5 | 179.8° | 174.6° |
| O3 | C3 | C4 | H4 | 60.7° | 54.8° |
| C4 | C3 | O3 | HO3 | 62.8° | 60.0° |
| C3 | C4 | O4 | C5 | 126.4° | 119.2° |
| C3 | C4 | O4 | H4 | 113.8° | 120.4° |
| C3 | C4 | C5 | H4 | 114.6° | 119.7° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.2° |
| C3 | C4 | C5 | C6 | 50.5° | 51.3° |
| C3 | C4 | C5 | O5 | 130.0° | 128.8° |
| H3 | C3 | O3 | HO3 | 60.6° | 60.0° |
| H3 | C3 | C4 | O4 | 63.9° | 54.5° |
| H3 | C3 | C4 | C5 | 61.5° | 65.4° |
| H3 | C3 | C4 | H4 | 179.0° | 174.9° |
| O4 | C4 | C5 | H4 | 116.1° | 120.4° |
| O4 | C4 | C5 | C6 | 179.8° | 171.3° |
| O4 | C4 | C5 | O5 | 0.7° | 8.9° |
| C5 | C4 | O4 | HO4 | 53.5° | 60.1° |
| C4 | C5 | C6 | O5 | 179.6° | 179.9° |
| C4 | C5 | C6 | H61 | 82.6° | 68.3° |
| C4 | C5 | C6 | H62 | 167.9° | 171.1° |
| H4 | C4 | O4 | HO4 | 66.2° | 60.4° |
| H4 | C4 | C5 | C6 | 64.1° | 68.4° |
| H4 | C4 | C5 | O5 | 115.4° | 111.5° |
| C5 | C6 | H61 | H62 | 117.4° | 120.5° |
| O5 | C5 | C6 | H61 | 97.0° | 111.6° |
| O5 | C5 | C6 | H62 | 12.4° | 9.0° |
| O1 | C | O2 | HO2 | 0.4° | 0.0° |
