AC6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.55Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.43Å | |
| C5 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C7 | doub | 1.21Å | 1.42Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.5° | 120.3° |
| C2 | C1 | O1 | 108.9° | 119.9° |
| C1 | C2 | C3 | 111.7° | 120.1° |
| C1 | C2 | H2 | 124.2° | 120.0° |
| C6 | C1 | O1 | 127.2° | 119.8° |
| C1 | C6 | C5 | 116.4° | 120.1° |
| C1 | C6 | H6 | 121.8° | 119.9° |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| C3 | C2 | H2 | 124.1° | 119.9° |
| C2 | C3 | C4 | 126.4° | 119.8° |
| C2 | C3 | H3 | 116.8° | 120.1° |
| C4 | C3 | H3 | 116.8° | 120.1° |
| C3 | C4 | C5 | 117.0° | 119.8° |
| C3 | C4 | C7 | 129.5° | 120.1° |
| C5 | C4 | C7 | 113.4° | 120.1° |
| C4 | C5 | C6 | 124.7° | 119.9° |
| C4 | C5 | H5 | 117.6° | 120.1° |
| C4 | C7 | O2 | 110.0° | 120.0° |
| C4 | C7 | C8 | 139.0° | 120.0° |
| C6 | C5 | H5 | 117.7° | 120.0° |
| C5 | C6 | H6 | 121.8° | 120.0° |
| O2 | C7 | C8 | 111.0° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.4° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 172.4° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 4.4° | 0.1° |
| C1 | C2 | C3 | H3 | 175.6° | 179.9° |
| C2 | C1 | C6 | C5 | 3.6° | 0.3° |
| C2 | C1 | C6 | H6 | 176.4° | 180.0° |
| C2 | C1 | O1 | HO1 | 49.5° | 90.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C6 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 178.6° | 179.9° |
| C6 | C1 | O1 | HO1 | 137.1° | 90.0° |
| O1 | C1 | C2 | C3 | 174.6° | 180.0° |
| O1 | C1 | C2 | H2 | 5.4° | 0.0° |
| O1 | C1 | C6 | C5 | 176.1° | 179.7° |
| O1 | C1 | C6 | H6 | 3.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 6.6° | 0.3° |
| C2 | C3 | C4 | C7 | 169.9° | 180.0° |
| H2 | C2 | C3 | C4 | 175.6° | 180.0° |
| H2 | C2 | C3 | H3 | 4.4° | 0.1° |
| C3 | C4 | C5 | C7 | 177.1° | 179.6° |
| C3 | C4 | C5 | C6 | 3.4° | 0.6° |
| C3 | C4 | C5 | H5 | 176.6° | 179.9° |
| C3 | C4 | C7 | O2 | 3.0° | 0.1° |
| C3 | C4 | C7 | C8 | 174.5° | 180.0° |
| H3 | C3 | C4 | C5 | 173.4° | 179.8° |
| H3 | C3 | C4 | C7 | 10.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 178.6° | 179.7° |
| C5 | C4 | C7 | O2 | 179.7° | 179.7° |
| C5 | C4 | C7 | C8 | 2.1° | 0.4° |
| C7 | C4 | C5 | C6 | 173.7° | 179.7° |
| C7 | C4 | C5 | H5 | 6.2° | 0.3° |
| C4 | C7 | O2 | C8 | 178.3° | 179.9° |
| C4 | C7 | C8 | H81 | 110.8° | 180.0° |
| C4 | C7 | C8 | H82 | 9.2° | 59.9° |
| C4 | C7 | C8 | H83 | 129.2° | 60.0° |
| H5 | C5 | C6 | H6 | 1.4° | 0.2° |
| O2 | C7 | C8 | H81 | 66.7° | 0.1° |
| O2 | C7 | C8 | H82 | 173.3° | 120.0° |
| O2 | C7 | C8 | H83 | 53.3° | 120.1° |
| C7 | C8 | H81 | H82 | 120.0° | 120.1° |
| C7 | C8 | H81 | H83 | 120.0° | 119.9° |
| C7 | C8 | H82 | H83 | 120.0° | 119.9° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
