A1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C7 | sing | 1.43Å | 1.41Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C7 | C6 | 109.4° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C7 | H71 | 109.5° | 109.5° |
| O7 | C7 | H72 | 109.5° | 109.5° |
| C7 | C6 | O6 | 115.2° | 109.5° |
| C7 | C6 | C5 | 102.8° | 109.5° |
| C6 | C7 | H71 | 109.5° | 109.4° |
| C6 | C7 | H72 | 109.5° | 109.5° |
| C7 | C6 | H6 | 108.5° | 109.5° |
| O6 | C6 | C5 | 111.3° | 109.4° |
| O6 | C6 | H6 | 109.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 109.4° | 109.4° |
| C6 | C5 | C4 | 114.0° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.4° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| O5 | C5 | C4 | 108.5° | 109.4° |
| C5 | O5 | C1 | 108.9° | 114.1° |
| O5 | C5 | H5 | 109.0° | 109.4° |
| C5 | C4 | O4 | 111.4° | 109.5° |
| C5 | C4 | C3 | 106.4° | 109.2° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.6° |
| O5 | C1 | C2 | 110.1° | 109.4° |
| O5 | C1 | O1 | 109.4° | 109.5° |
| O5 | C1 | H1 | 109.8° | 109.5° |
| O4 | C4 | C3 | 110.4° | 109.5° |
| O4 | C4 | H4 | 110.3° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 108.7° | 109.6° |
| C4 | C3 | C2 | 110.3° | 109.0° |
| C3 | C4 | H4 | 109.0° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.6° |
| O3 | C3 | C2 | 112.5° | 109.5° |
| O3 | C3 | H3 | 109.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | O2 | 108.9° | 109.5° |
| C3 | C2 | C1 | 112.5° | 109.2° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| C3 | C2 | H2 | 108.0° | 109.6° |
| O2 | C2 | C1 | 110.1° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O1 | 109.7° | 109.5° |
| C2 | C1 | H1 | 108.2° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C1 | O1 | C8 | 113.2° | 114.0° |
| O1 | C1 | H1 | 109.6° | 109.5° |
| O1 | C8 | H81C | 109.5° | 109.5° |
| O1 | C8 | H82C | 109.5° | 109.4° |
| O1 | C8 | H83C | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C7 | C6 | H71 | 120.0° | 120.0° |
| O7 | C7 | C6 | H72 | 120.0° | 120.0° |
| O7 | C7 | C6 | O6 | 78.1° | 65.0° |
| O7 | C7 | C6 | C5 | 160.6° | 175.0° |
| O7 | C7 | H71 | H72 | 120.0° | 120.0° |
| O7 | C7 | C6 | H6 | 45.3° | 55.0° |
| C7 | C6 | O6 | C5 | 116.6° | 120.0° |
| C7 | C6 | O6 | H6 | 122.8° | 120.0° |
| C7 | C6 | C5 | H6 | 115.0° | 120.0° |
| C7 | C6 | C5 | O5 | 72.4° | 55.0° |
| C7 | C6 | C5 | C4 | 166.0° | 174.9° |
| C6 | C7 | O7 | HO7 | 180.0° | 180.0° |
| C6 | C7 | H71 | H72 | 120.0° | 120.0° |
| C7 | C6 | O6 | HO6 | 180.0° | 60.0° |
| C7 | C6 | C5 | H5 | 46.1° | 65.0° |
| O6 | C6 | C5 | H6 | 121.1° | 119.9° |
| O6 | C6 | C5 | O5 | 51.6° | 65.0° |
| O6 | C6 | C5 | C4 | 70.0° | 54.9° |
| O6 | C6 | C7 | H71 | 161.9° | 175.0° |
| O6 | C6 | C7 | H72 | 41.9° | 55.0° |
| O6 | C6 | C5 | H5 | 170.0° | 175.0° |
| C6 | C5 | O5 | C4 | 124.8° | 120.0° |
| C6 | C5 | O5 | H5 | 117.8° | 120.0° |
| C6 | C5 | C4 | H5 | 119.9° | 120.1° |
| C6 | C5 | O5 | C1 | 162.1° | 178.8° |
| C6 | C5 | C4 | O4 | 49.3° | 62.6° |
| C6 | C5 | C4 | C3 | 169.7° | 177.6° |
| C5 | C6 | C7 | H71 | 40.6° | 55.0° |
| C5 | C6 | C7 | H72 | 79.4° | 65.0° |
| C5 | C6 | O6 | HO6 | 63.4° | 60.1° |
| C6 | C5 | C4 | H4 | 72.8° | 57.6° |
| O5 | C5 | C4 | H5 | 118.0° | 120.0° |
| O5 | C5 | C4 | O4 | 171.4° | 177.5° |
| O5 | C5 | C4 | C3 | 68.2° | 57.6° |
| C5 | O5 | C1 | C2 | 61.3° | 61.1° |
| C5 | O5 | C1 | O1 | 59.3° | 58.8° |
| O5 | C5 | C6 | H6 | 172.6° | 175.0° |
| O5 | C5 | C4 | H4 | 49.3° | 62.3° |
| C5 | O5 | C1 | H1 | 179.6° | 178.9° |
| C4 | C5 | O5 | C1 | 73.0° | 61.2° |
| C5 | C4 | O4 | C3 | 117.9° | 119.6° |
| C5 | C4 | O4 | H4 | 121.5° | 120.2° |
| C5 | C4 | C3 | H4 | 117.7° | 120.0° |
| C5 | C4 | C3 | O3 | 178.5° | 176.9° |
| C5 | C4 | C3 | C2 | 54.7° | 57.0° |
| C4 | C5 | C6 | H6 | 51.1° | 65.1° |
| C5 | C4 | C3 | H3 | 63.1° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| O5 | C1 | C2 | C3 | 49.1° | 57.6° |
| O5 | C1 | C2 | O2 | 72.6° | 62.3° |
| O5 | C1 | C2 | O1 | 120.5° | 120.0° |
| O5 | C1 | C2 | H1 | 120.0° | 120.0° |
| O5 | C1 | O1 | H1 | 120.4° | 120.1° |
| O5 | C1 | O1 | C8 | 71.8° | 70.1° |
| C1 | O5 | C5 | H5 | 44.3° | 58.8° |
| O5 | C1 | C2 | H2 | 168.1° | 177.6° |
| O4 | C4 | C3 | H4 | 121.3° | 120.2° |
| O4 | C4 | C3 | O3 | 60.6° | 63.3° |
| O4 | C4 | C3 | C2 | 175.6° | 176.9° |
| O4 | C4 | C5 | H5 | 70.6° | 57.5° |
| O4 | C4 | C3 | H3 | 57.9° | 57.0° |
| C4 | C3 | O3 | C2 | 122.5° | 119.5° |
| C4 | C3 | O3 | H3 | 117.7° | 120.3° |
| C4 | C3 | C2 | H3 | 117.9° | 120.0° |
| C4 | C3 | C2 | O2 | 75.7° | 62.9° |
| C4 | C3 | C2 | C1 | 46.7° | 57.0° |
| C3 | C4 | C5 | H5 | 49.7° | 62.3° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C4 | C3 | C2 | H2 | 165.6° | 176.9° |
| C3 | C4 | O4 | HO4 | 62.1° | 60.1° |
| O3 | C3 | C2 | H3 | 120.5° | 120.2° |
| O3 | C3 | C2 | O2 | 45.9° | 56.9° |
| O3 | C3 | C2 | C1 | 168.3° | 176.9° |
| O3 | C3 | C4 | H4 | 60.7° | 56.9° |
| O3 | C3 | C2 | H2 | 72.8° | 63.2° |
| C3 | C2 | O2 | C1 | 123.8° | 119.7° |
| C3 | C2 | O2 | H2 | 117.8° | 120.2° |
| C3 | C2 | C1 | H2 | 119.0° | 120.0° |
| C3 | C2 | C1 | O1 | 71.3° | 62.4° |
| C2 | C3 | C4 | H4 | 63.1° | 63.0° |
| C3 | C2 | C1 | H1 | 169.2° | 177.6° |
| C2 | C3 | O3 | HO3 | 57.5° | 60.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
| O2 | C2 | C1 | H2 | 119.3° | 120.1° |
| O2 | C2 | C1 | O1 | 167.0° | 177.7° |
| O2 | C2 | C1 | H1 | 47.5° | 57.7° |
| O2 | C2 | C3 | H3 | 166.5° | 177.1° |
| C2 | C1 | O1 | H1 | 118.7° | 120.0° |
| C2 | C1 | O1 | C8 | 167.3° | 170.0° |
| C1 | C2 | C3 | H3 | 71.2° | 63.0° |
| C1 | C2 | O2 | HO2 | 56.2° | 60.0° |
| O1 | C1 | C2 | H2 | 47.6° | 57.6° |
| C1 | O1 | C8 | H81C | 180.0° | 60.0° |
| C1 | O1 | C8 | H82C | 60.0° | 60.0° |
| C1 | O1 | C8 | H83C | 60.0° | 180.0° |
| C8 | O1 | C1 | H1 | 48.7° | 50.0° |
| O1 | C8 | H81C | H82C | 120.0° | 119.9° |
| O1 | C8 | H81C | H83C | 120.0° | 120.0° |
| O1 | C8 | H82C | H83C | 120.0° | 120.0° |
| HO7 | O7 | C7 | H71 | 60.0° | 60.0° |
| HO7 | O7 | C7 | H72 | 60.0° | 60.0° |
| H71 | C7 | C6 | H6 | 74.6° | 65.0° |
| H72 | C7 | C6 | H6 | 165.3° | 175.0° |
| H6 | C6 | O6 | HO6 | 57.2° | 180.0° |
| H6 | C6 | C5 | H5 | 68.9° | 55.0° |
| H5 | C5 | C4 | H4 | 167.3° | 177.7° |
| H4 | C4 | C3 | H3 | 179.2° | 177.1° |
| H4 | C4 | O4 | HO4 | 58.5° | 60.1° |
| H1 | C1 | C2 | H2 | 71.9° | 62.4° |
| H3 | C3 | O3 | HO3 | 62.3° | 60.1° |
| H3 | C3 | C2 | H2 | 47.8° | 57.0° |
| H2 | C2 | O2 | HO2 | 62.2° | 60.1° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
