AC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C1 | sing | 1.47Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C8 | 117.9° | 120.0° |
| O1 | C7 | C1 | 119.8° | 120.0° |
| C8 | C7 | C1 | 122.3° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C7 | C8 | H82 | 109.5° | 109.4° |
| C7 | C8 | H83 | 109.4° | 109.5° |
| C7 | C1 | C2 | 119.6° | 120.1° |
| C7 | C1 | C6 | 122.0° | 120.2° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| C2 | C1 | C6 | 118.5° | 119.7° |
| C1 | C2 | C3 | 120.9° | 119.8° |
| C1 | C2 | H2 | 119.5° | 120.1° |
| C1 | C6 | C5 | 120.9° | 119.8° |
| C1 | C6 | H6 | 119.6° | 120.1° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C5 | 119.6° | 120.4° |
| C3 | C4 | H4 | 120.2° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.8° |
| C4 | C5 | C6 | 120.1° | 120.2° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | C1 | 180.0° | 179.7° |
| O1 | C7 | C8 | H81 | 0.0° | 0.0° |
| O1 | C7 | C8 | H82 | 120.0° | 119.9° |
| O1 | C7 | C8 | H83 | 120.0° | 120.0° |
| O1 | C7 | C1 | C2 | 0.0° | 0.0° |
| O1 | C7 | C1 | C6 | 179.9° | 179.7° |
| C7 | C8 | H81 | H82 | 120.0° | 119.9° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C7 | C1 | C2 | 180.0° | 179.8° |
| C8 | C7 | C1 | C6 | 0.1° | 0.5° |
| C1 | C7 | C8 | H81 | 180.0° | 179.7° |
| C1 | C7 | C8 | H82 | 60.0° | 59.8° |
| C1 | C7 | C8 | H83 | 60.0° | 60.3° |
| C7 | C1 | C2 | C6 | 179.9° | 179.7° |
| C7 | C1 | C2 | C3 | 180.0° | 180.0° |
| C7 | C1 | C2 | H2 | 0.0° | 0.0° |
| C7 | C1 | C6 | C5 | 180.0° | 179.7° |
| C7 | C1 | C6 | H6 | 0.0° | 0.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 180.0° | 179.7° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
