A1AQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C5 | sing | 1.44Å | 1.46Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.52Å | 1.50Å | |
| C4 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 111.2° | 109.5° |
| O | C | H2 | 109.0° | 109.5° |
| O | C | H1 | 109.0° | 109.4° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 121.1° | 120.2° |
| C | C1 | C8 | 120.5° | 120.1° |
| C1 | C | H2 | 109.0° | 109.5° |
| C1 | C | H1 | 109.0° | 109.4° |
| C1 | C2 | C3 | 121.2° | 120.4° |
| C2 | C1 | C8 | 118.4° | 119.7° |
| C1 | C2 | H3 | 119.4° | 119.8° |
| C2 | C3 | C4 | 118.6° | 120.2° |
| C3 | C2 | H3 | 119.4° | 119.8° |
| C2 | C3 | H4 | 120.7° | 119.9° |
| C3 | C4 | O1 | 125.7° | 129.8° |
| C3 | C4 | C7 | 121.7° | 118.9° |
| C4 | C3 | H4 | 120.7° | 119.9° |
| C4 | O1 | C5 | 107.6° | 109.2° |
| O1 | C4 | C7 | 112.5° | 111.3° |
| O1 | C5 | C6 | 107.7° | 102.8° |
| O1 | C5 | H6 | 109.9° | 110.7° |
| O1 | C5 | H5 | 109.9° | 110.9° |
| C5 | C6 | C7 | 101.8° | 101.9° |
| C6 | C5 | H6 | 109.9° | 110.8° |
| C6 | C5 | H5 | 109.9° | 110.7° |
| C5 | C6 | H8 | 111.4° | 111.0° |
| C5 | C6 | H7 | 111.4° | 111.0° |
| C6 | C7 | C4 | 109.7° | 107.0° |
| C6 | C7 | C8 | 131.4° | 132.2° |
| C7 | C6 | H8 | 111.4° | 110.9° |
| C7 | C6 | H7 | 111.3° | 111.0° |
| C4 | C7 | C8 | 118.8° | 120.8° |
| C7 | C8 | C1 | 121.2° | 120.0° |
| C7 | C8 | H9 | 119.4° | 120.0° |
| C1 | C8 | H9 | 119.4° | 120.0° |
| H6 | C5 | H5 | 109.5° | 110.7° |
| H8 | C6 | H7 | 109.5° | 110.8° |
| H2 | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H2 | 120.3° | 120.0° |
| O | C | C1 | H1 | 120.3° | 119.9° |
| O | C | C1 | C2 | 115.7° | 90.0° |
| O | C | C1 | C8 | 62.3° | 90.0° |
| O | C | H2 | H1 | 119.2° | 120.0° |
| C | C1 | C2 | C8 | 178.0° | 180.0° |
| C | C1 | C2 | C3 | 178.0° | 179.6° |
| C | C1 | C8 | C7 | 177.8° | 180.0° |
| C | C1 | C8 | H9 | 2.2° | 0.1° |
| C1 | C | H2 | H1 | 119.2° | 120.0° |
| C1 | C | O | H | 180.0° | 180.0° |
| C | C1 | C2 | H3 | 2.0° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C8 | C7 | 0.2° | 0.0° |
| C2 | C1 | C8 | H9 | 179.8° | 179.9° |
| C2 | C1 | C | H2 | 124.0° | 150.0° |
| C2 | C1 | C | H1 | 4.6° | 30.0° |
| C1 | C2 | C3 | H4 | 179.5° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | O1 | 179.0° | 179.8° |
| C2 | C3 | C4 | C7 | 0.9° | 0.1° |
| C3 | C2 | C1 | C8 | 0.0° | 0.4° |
| C3 | C4 | O1 | C7 | 179.9° | 179.7° |
| C3 | C4 | O1 | C5 | 176.6° | 161.7° |
| C3 | C4 | C7 | C6 | 178.2° | 179.6° |
| C3 | C4 | C7 | C8 | 0.6° | 0.3° |
| C4 | C3 | C2 | H3 | 179.5° | 179.8° |
| C4 | O1 | C5 | C6 | 7.0° | 27.6° |
| O1 | C4 | C7 | C6 | 1.9° | 0.6° |
| O1 | C4 | C7 | C8 | 179.2° | 179.5° |
| C4 | O1 | C5 | H6 | 126.7° | 145.9° |
| C4 | O1 | C5 | H5 | 112.8° | 90.8° |
| O1 | C4 | C3 | H4 | 1.0° | 0.7° |
| O1 | C5 | C6 | H6 | 119.7° | 118.3° |
| O1 | C5 | C6 | H5 | 119.8° | 118.5° |
| O1 | C5 | C6 | C7 | 7.6° | 25.4° |
| C5 | O1 | C4 | C7 | 3.3° | 18.6° |
| O1 | C5 | H6 | H5 | 120.8° | 123.4° |
| O1 | C5 | C6 | H8 | 111.2° | 143.5° |
| O1 | C5 | C6 | H7 | 126.4° | 92.8° |
| C5 | C6 | C7 | H8 | 118.8° | 118.2° |
| C5 | C6 | C7 | H7 | 118.8° | 118.2° |
| C5 | C6 | C7 | C4 | 5.9° | 15.7° |
| C5 | C6 | C7 | C8 | 175.5° | 164.2° |
| C6 | C5 | H6 | H5 | 120.8° | 123.2° |
| C5 | C6 | H8 | H7 | 123.6° | 123.8° |
| C6 | C7 | C4 | C8 | 178.9° | 179.9° |
| C6 | C7 | C8 | C1 | 178.5° | 179.5° |
| C7 | C6 | C5 | H6 | 127.4° | 143.7° |
| C7 | C6 | C5 | H5 | 112.1° | 93.1° |
| C7 | C6 | H8 | H7 | 123.6° | 123.7° |
| C6 | C7 | C8 | H9 | 1.5° | 0.3° |
| C4 | C7 | C8 | C1 | 0.1° | 0.4° |
| C4 | C7 | C6 | H8 | 112.9° | 133.9° |
| C4 | C7 | C6 | H7 | 124.6° | 102.5° |
| C4 | C7 | C8 | H9 | 179.9° | 179.8° |
| C7 | C4 | C3 | H4 | 179.1° | 179.6° |
| C7 | C8 | C1 | H9 | 180.0° | 179.9° |
| C8 | C7 | C6 | H8 | 65.8° | 46.0° |
| C8 | C7 | C6 | H7 | 56.7° | 77.6° |
| C8 | C1 | C | H2 | 58.0° | 30.0° |
| C8 | C1 | C | H1 | 177.4° | 150.0° |
| C8 | C1 | C2 | H3 | 180.0° | 179.8° |
| H6 | C5 | C6 | H8 | 8.6° | 98.2° |
| H6 | C5 | C6 | H7 | 113.9° | 25.5° |
| H5 | C5 | C6 | H8 | 129.1° | 25.0° |
| H5 | C5 | C6 | H7 | 6.6° | 148.7° |
| H2 | C | O | H | 59.7° | 60.0° |
| H1 | C | O | H | 59.7° | 60.1° |
| H3 | C2 | C3 | H4 | 0.5° | 0.3° |
