AKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.47Å | 1.51Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.34Å | 1.52Å | Aromatic |
| C2 | O3 | sing | 1.34Å | 1.47Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.52Å | |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.29Å | |
| C10 | O12 | doub | 1.21Å | 1.28Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7A | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | C4 | sing | 1.35Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 117.9° | 120.0° |
| C6 | C5 | C1 | 125.9° | 134.3° |
| C6 | C5 | C4 | 121.7° | 120.3° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.5° |
| C7 | C6 | H6 | 121.0° | 120.0° |
| C6 | C7 | H7A | 119.7° | 119.8° |
| C1 | C5 | C4 | 112.3° | 105.5° |
| C5 | C1 | C2 | 97.5° | 106.1° |
| C5 | C1 | H1 | 131.2° | 126.9° |
| C5 | C4 | C9 | 121.1° | 119.2° |
| C5 | C4 | O3 | 112.3° | 107.4° |
| C1 | C2 | O3 | 113.0° | 110.1° |
| C2 | C1 | H1 | 131.3° | 126.9° |
| C1 | C2 | H2 | 123.5° | 124.9° |
| O3 | C2 | H2 | 123.5° | 124.9° |
| C2 | O3 | C4 | 103.7° | 110.9° |
| C7 | C8 | C9 | 122.5° | 120.5° |
| C8 | C7 | H7A | 119.7° | 119.8° |
| C7 | C8 | H4 | 118.7° | 119.8° |
| C8 | C9 | C10 | 120.0° | 120.2° |
| C8 | C9 | C4 | 116.1° | 119.6° |
| C9 | C8 | H4 | 118.8° | 119.7° |
| C10 | C9 | C4 | 123.9° | 120.2° |
| C9 | C10 | O11 | 120.0° | 120.0° |
| C9 | C10 | O12 | 115.6° | 120.0° |
| C9 | C4 | O3 | 126.6° | 133.4° |
| O11 | C10 | O12 | 124.4° | 120.0° |
| C10 | O11 | H11 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | C1 | C4 | 179.4° | 180.0° |
| C6 | C5 | C1 | C2 | 173.8° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C6 | C5 | C4 | C9 | 1.3° | 0.0° |
| C5 | C6 | C7 | H7A | 178.9° | 180.0° |
| C6 | C5 | C1 | H1 | 6.2° | 0.1° |
| C6 | C5 | C4 | O3 | 179.7° | 180.0° |
| C7 | C6 | C5 | C1 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7A | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H4 | 179.5° | 179.9° |
| C5 | C1 | C2 | H1 | 180.0° | 179.9° |
| C5 | C1 | C2 | O3 | 10.6° | 0.0° |
| C1 | C5 | C4 | C9 | 178.1° | 180.0° |
| C1 | C5 | C6 | H6 | 0.5° | 0.2° |
| C5 | C1 | C2 | H2 | 169.4° | 180.0° |
| C1 | C5 | C4 | O3 | 0.9° | 0.0° |
| C4 | C5 | C1 | C2 | 6.8° | 0.0° |
| C5 | C4 | O3 | C2 | 5.9° | 0.0° |
| C5 | C4 | C9 | C8 | 1.8° | 0.0° |
| C5 | C4 | C9 | C10 | 179.7° | 180.0° |
| C5 | C4 | C9 | O3 | 178.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C4 | C5 | C1 | H1 | 173.2° | 179.9° |
| C1 | C2 | O3 | H2 | 180.0° | 180.0° |
| C1 | C2 | O3 | C4 | 10.8° | 0.0° |
| C2 | O3 | C4 | C9 | 175.2° | 180.0° |
| O3 | C2 | C1 | H1 | 169.4° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 178.9° | 180.0° |
| C7 | C8 | C9 | C4 | 1.0° | 0.0° |
| C8 | C7 | C6 | H6 | 178.9° | 179.8° |
| C8 | C9 | C10 | C4 | 177.8° | 180.0° |
| C8 | C9 | C10 | O11 | 170.2° | 0.0° |
| C8 | C9 | C10 | O12 | 12.2° | 180.0° |
| C9 | C8 | C7 | H7A | 179.5° | 180.0° |
| C8 | C9 | C4 | O3 | 179.3° | 180.0° |
| C9 | C10 | O11 | O12 | 177.4° | 180.0° |
| C10 | C9 | C8 | H4 | 1.1° | 0.1° |
| C9 | C10 | O11 | H11 | 177.4° | 180.0° |
| C10 | C9 | C4 | O3 | 1.5° | 0.0° |
| C4 | C9 | C10 | O11 | 12.1° | 180.0° |
| C4 | C9 | C10 | O12 | 165.6° | 0.0° |
| C4 | C9 | C8 | H4 | 179.1° | 179.9° |
| O12 | C10 | O11 | H11 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7A | 1.1° | 0.2° |
| H7A | C7 | C8 | H4 | 0.5° | 0.1° |
| H1 | C1 | C2 | H2 | 10.6° | 0.1° |
| H2 | C2 | O3 | C4 | 169.2° | 180.0° |
