AQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6A | C6 | doub | 1.21Å | 1.26Å | |
| C6 | O6B | sing | 1.35Å | 1.27Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | O5 | sing | 1.36Å | 1.47Å | |
| C5 | C4 | doub | 1.32Å | 1.38Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.50Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6A | C6 | O6B | 122.0° | 120.0° |
| O6A | C6 | C5 | 116.3° | 120.0° |
| O6B | C6 | C5 | 121.7° | 120.0° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| C6 | C5 | O5 | 118.3° | 118.5° |
| C6 | C5 | C4 | 122.5° | 118.5° |
| O5 | C5 | C4 | 119.2° | 123.0° |
| C5 | O5 | C1 | 120.5° | 117.6° |
| C5 | C4 | C3 | 121.4° | 122.3° |
| C5 | C4 | H4 | 119.3° | 118.9° |
| O5 | C1 | C2 | 111.0° | 108.3° |
| O5 | C1 | O1 | 100.7° | 109.7° |
| O5 | C1 | H1 | 110.4° | 109.7° |
| C4 | C3 | O3 | 114.6° | 109.5° |
| C4 | C3 | C2 | 109.2° | 109.4° |
| C3 | C4 | H4 | 119.3° | 118.9° |
| C4 | C3 | H3 | 106.4° | 109.5° |
| O3 | C3 | C2 | 112.2° | 109.5° |
| O3 | C3 | H3 | 107.4° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C3 | C2 | O2 | 108.8° | 109.7° |
| C3 | C2 | C1 | 111.1° | 108.1° |
| C2 | C3 | H3 | 106.4° | 109.4° |
| C3 | C2 | H2 | 109.0° | 109.7° |
| O2 | C2 | C1 | 108.6° | 109.9° |
| O2 | C2 | H2 | 110.4° | 109.7° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O1 | 115.1° | 109.7° |
| C2 | C1 | H1 | 109.0° | 109.6° |
| C1 | C2 | H2 | 108.9° | 109.7° |
| O1 | C1 | H1 | 110.3° | 109.7° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6A | C6 | O6B | C5 | 179.5° | 179.7° |
| O6A | C6 | C5 | O5 | 23.6° | 180.0° |
| O6A | C6 | C5 | C4 | 154.2° | 0.2° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| O6B | C6 | C5 | O5 | 156.9° | 0.3° |
| O6B | C6 | C5 | C4 | 25.3° | 179.5° |
| C6 | C5 | O5 | C4 | 177.9° | 179.8° |
| C6 | C5 | O5 | C1 | 167.0° | 163.3° |
| C6 | C5 | C4 | C3 | 168.5° | 179.6° |
| C5 | C6 | O6B | HO6B | 179.4° | 179.8° |
| C6 | C5 | C4 | H4 | 11.5° | 0.3° |
| O5 | C5 | C4 | C3 | 13.7° | 0.2° |
| C5 | O5 | C1 | C2 | 36.0° | 47.8° |
| C5 | O5 | C1 | O1 | 86.4° | 167.6° |
| O5 | C5 | C4 | H4 | 166.3° | 179.9° |
| C5 | O5 | C1 | H1 | 157.0° | 71.8° |
| C4 | C5 | O5 | C1 | 15.1° | 16.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | O3 | 160.4° | 102.4° |
| C5 | C4 | C3 | C2 | 33.5° | 17.6° |
| C5 | C4 | C3 | H3 | 81.0° | 137.6° |
| O5 | C1 | C2 | C3 | 56.0° | 63.1° |
| O5 | C1 | C2 | O2 | 175.6° | 56.6° |
| O5 | C1 | C2 | O1 | 113.6° | 119.8° |
| O5 | C1 | C2 | H1 | 121.8° | 119.7° |
| O5 | C1 | O1 | H1 | 116.6° | 120.6° |
| O5 | C1 | C2 | H2 | 64.1° | 177.3° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C4 | C3 | O3 | C2 | 125.3° | 120.0° |
| C4 | C3 | O3 | H3 | 118.0° | 120.1° |
| C4 | C3 | C2 | H3 | 114.5° | 120.0° |
| C4 | C3 | C2 | O2 | 173.0° | 72.5° |
| C4 | C3 | C2 | C1 | 53.5° | 47.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C4 | C3 | C2 | H2 | 66.6° | 166.9° |
| O3 | C3 | C2 | H3 | 117.3° | 120.0° |
| O3 | C3 | C2 | O2 | 58.8° | 167.5° |
| O3 | C3 | C2 | C1 | 178.3° | 72.7° |
| O3 | C3 | C4 | H4 | 19.6° | 77.5° |
| O3 | C3 | C2 | H2 | 61.6° | 46.9° |
| C3 | C2 | O2 | C1 | 121.1° | 118.8° |
| C3 | C2 | O2 | H2 | 119.5° | 120.5° |
| C3 | C2 | C1 | H2 | 120.1° | 119.6° |
| C3 | C2 | C1 | O1 | 57.6° | 177.1° |
| C2 | C3 | C4 | H4 | 146.5° | 162.5° |
| C3 | C2 | C1 | H1 | 177.8° | 56.6° |
| C2 | C3 | O3 | HO3 | 54.7° | 180.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| O2 | C2 | C1 | H2 | 120.3° | 120.7° |
| O2 | C2 | C1 | O1 | 62.0° | 63.2° |
| O2 | C2 | C1 | H1 | 62.5° | 176.3° |
| O2 | C2 | C3 | H3 | 58.5° | 47.5° |
| C2 | C1 | O1 | H1 | 123.9° | 120.5° |
| C1 | C2 | C3 | H3 | 61.1° | 167.3° |
| C1 | C2 | O2 | HO2 | 59.0° | 61.2° |
| C2 | C1 | O1 | HO1 | 60.5° | 178.8° |
| O1 | C1 | C2 | H2 | 177.7° | 57.5° |
| H4 | C4 | C3 | H3 | 99.0° | 42.5° |
| H1 | C1 | C2 | H2 | 57.7° | 63.0° |
| H1 | C1 | O1 | HO1 | 63.3° | 60.7° |
| H3 | C3 | O3 | HO3 | 61.9° | 60.1° |
| H3 | C3 | C2 | H2 | 178.9° | 73.1° |
| H2 | C2 | O2 | HO2 | 60.4° | 59.5° |
