AIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | SE | sing | 1.96Å | 2.01Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| SE | H5 | sing | 1.56Å | 1.46Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | C3 | 119.2° | 120.0° |
| C4 | C5 | H3 | 119.7° | 120.0° |
| C5 | C4 | H8 | 120.4° | 120.0° |
| C5 | C6 | C1 | 120.8° | 120.0° |
| C6 | C5 | H3 | 119.7° | 119.9° |
| C5 | C6 | H4 | 119.6° | 120.1° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | H8 | 120.4° | 120.0° |
| C6 | C1 | C2 | 117.9° | 120.0° |
| C6 | C1 | C | 121.6° | 120.0° |
| C1 | C6 | H4 | 119.6° | 120.0° |
| C3 | C2 | C1 | 120.9° | 120.0° |
| C3 | C2 | H1 | 119.5° | 120.1° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C2 | C1 | C | 120.5° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C1 | C | SE | 112.5° | 109.5° |
| C1 | C | H6 | 108.7° | 109.5° |
| C1 | C | H7 | 108.7° | 109.5° |
| C | SE | H5 | 109.5° | 101.0° |
| SE | C | H6 | 108.7° | 109.5° |
| SE | C | H7 | 108.7° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H3 | 180.0° | 179.2° |
| C5 | C4 | C3 | H8 | 180.0° | 179.1° |
| C4 | C5 | C6 | C1 | 1.6° | 0.5° |
| C5 | C4 | C3 | C2 | 2.3° | 0.6° |
| C5 | C4 | C3 | H2 | 177.7° | 179.4° |
| C4 | C5 | C6 | H4 | 178.4° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.9° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 3.2° | 0.1° |
| C5 | C6 | C1 | C | 179.0° | 179.8° |
| C6 | C5 | C4 | H8 | 178.8° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H1 | 179.4° | 179.9° |
| C3 | C4 | C5 | H3 | 178.8° | 180.0° |
| C6 | C1 | C2 | C3 | 2.1° | 0.4° |
| C6 | C1 | C2 | C | 177.8° | 179.7° |
| C6 | C1 | C | SE | 48.2° | 90.3° |
| C6 | C1 | C2 | H1 | 177.9° | 179.7° |
| C1 | C6 | C5 | H3 | 178.4° | 179.7° |
| C6 | C1 | C | H6 | 168.7° | 29.7° |
| C6 | C1 | C | H7 | 72.2° | 149.7° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 179.9° | 180.0° |
| C2 | C3 | C4 | H8 | 177.7° | 179.7° |
| C2 | C1 | C | SE | 134.0° | 90.0° |
| C1 | C2 | C3 | H2 | 179.4° | 180.0° |
| C2 | C1 | C6 | H4 | 176.8° | 179.4° |
| C2 | C1 | C | H6 | 13.5° | 150.0° |
| C2 | C1 | C | H7 | 105.5° | 30.0° |
| C1 | C | SE | H6 | 120.5° | 120.0° |
| C1 | C | SE | H7 | 120.5° | 120.0° |
| C | C1 | C2 | H1 | 0.0° | 0.0° |
| C | C1 | C6 | H4 | 1.0° | 0.3° |
| C1 | C | SE | H5 | 180.0° | 180.0° |
| C1 | C | H6 | H7 | 118.6° | 120.0° |
| SE | C | H6 | H7 | 118.6° | 120.0° |
| H1 | C2 | C3 | H2 | 0.6° | 0.0° |
| H2 | C3 | C4 | H8 | 2.3° | 0.3° |
| H3 | C5 | C6 | H4 | 1.6° | 0.8° |
| H3 | C5 | C4 | H8 | 1.2° | 0.9° |
| H5 | SE | C | H6 | 59.5° | 60.0° |
| H5 | SE | C | H7 | 59.5° | 60.0° |
