A1I8F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C08 | C06 | sing | 1.46Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.42Å | Aromatic |
| C07 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C05 | sing | 1.37Å | 1.40Å | Aromatic |
| C05 | N04 | doub | 1.33Å | 1.38Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.75Å | |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| N04 | C03 | sing | 1.32Å | 1.35Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C06 | 107.6° | 106.9° |
| C08 | C09 | N10 | 109.5° | 109.9° |
| C09 | C08 | H3 | 126.2° | 126.5° |
| C08 | C09 | H4 | 125.2° | 125.1° |
| C08 | C06 | C07 | 135.2° | 134.3° |
| C08 | C06 | C05 | 106.4° | 106.2° |
| C06 | C08 | H3 | 126.2° | 126.6° |
| C09 | N10 | C05 | 108.0° | 110.0° |
| N10 | C09 | H4 | 125.3° | 125.0° |
| C09 | N10 | H5 | 126.0° | 125.0° |
| C07 | C06 | C05 | 118.3° | 119.5° |
| C06 | C07 | C02 | 116.5° | 118.0° |
| C06 | C07 | H2 | 121.8° | 121.0° |
| C06 | C05 | N10 | 108.5° | 107.0° |
| C06 | C05 | N04 | 125.4° | 119.8° |
| C07 | C02 | CL01 | 120.9° | 120.3° |
| C07 | C02 | C03 | 121.8° | 119.4° |
| C02 | C07 | H2 | 121.7° | 121.0° |
| N10 | C05 | N04 | 126.1° | 133.2° |
| C05 | N10 | H5 | 126.0° | 125.0° |
| C05 | N04 | C03 | 114.3° | 121.7° |
| CL01 | C02 | C03 | 117.3° | 120.3° |
| C02 | C03 | N04 | 123.7° | 121.5° |
| C02 | C03 | H1 | 118.2° | 119.2° |
| N04 | C03 | H1 | 118.2° | 119.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C06 | H3 | 180.0° | 180.0° |
| C08 | C09 | N10 | H4 | 180.0° | 179.9° |
| C09 | C08 | C06 | C07 | 179.5° | 180.0° |
| C09 | C08 | C06 | C05 | 0.5° | 0.0° |
| C08 | C09 | N10 | C05 | 0.1° | 0.1° |
| C08 | C09 | N10 | H5 | 179.9° | 180.0° |
| C06 | C08 | C09 | N10 | 0.3° | 0.1° |
| C08 | C06 | C07 | C05 | 178.9° | 180.0° |
| C08 | C06 | C07 | C02 | 179.4° | 179.9° |
| C08 | C06 | C05 | N10 | 0.4° | 0.1° |
| C08 | C06 | C05 | N04 | 179.6° | 179.7° |
| C08 | C06 | C07 | H2 | 0.7° | 0.0° |
| C06 | C08 | C09 | H4 | 179.7° | 180.0° |
| C09 | N10 | C05 | C06 | 0.2° | 0.1° |
| C09 | N10 | C05 | H5 | 180.0° | 179.8° |
| C09 | N10 | C05 | N04 | 179.8° | 179.6° |
| N10 | C09 | C08 | H3 | 179.7° | 179.9° |
| C06 | C07 | C02 | H2 | 180.0° | 179.9° |
| C07 | C06 | C05 | N10 | 179.7° | 179.9° |
| C07 | C06 | C05 | N04 | 0.4° | 0.3° |
| C06 | C07 | C02 | CL01 | 179.5° | 180.0° |
| C06 | C07 | C02 | C03 | 0.2° | 0.2° |
| C07 | C06 | C08 | H3 | 0.5° | 0.0° |
| C05 | C06 | C07 | C02 | 0.4° | 0.0° |
| C06 | C05 | N10 | N04 | 179.9° | 179.7° |
| C06 | C05 | N04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C07 | H2 | 179.6° | 180.0° |
| C05 | C06 | C08 | H3 | 179.5° | 180.0° |
| C06 | C05 | N10 | H5 | 179.8° | 180.0° |
| C07 | C02 | CL01 | C03 | 179.7° | 179.8° |
| C07 | C02 | C03 | N04 | 0.0° | 0.2° |
| C07 | C02 | C03 | H1 | 179.9° | 179.8° |
| N10 | C05 | N04 | C03 | 179.9° | 180.0° |
| C05 | N10 | C09 | H4 | 179.9° | 179.9° |
| C05 | N04 | C03 | C02 | 0.1° | 0.1° |
| C05 | N04 | C03 | H1 | 179.9° | 180.0° |
| N04 | C05 | N10 | H5 | 0.2° | 0.2° |
| CL01 | C02 | C03 | N04 | 179.8° | 180.0° |
| CL01 | C02 | C03 | H1 | 0.2° | 0.0° |
| CL01 | C02 | C07 | H2 | 0.5° | 0.1° |
| C02 | C03 | N04 | H1 | 180.0° | 180.0° |
| C03 | C02 | C07 | H2 | 179.8° | 179.7° |
| H3 | C08 | C09 | H4 | 0.3° | 0.0° |
| H4 | C09 | N10 | H5 | 0.1° | 0.1° |
