A1I3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL09 | C02 | sing | 1.74Å | 1.76Å | |
| C01 | C02 | doub | 1.39Å | 1.35Å | Aromatic |
| C01 | N06 | sing | 1.32Å | 1.27Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.36Å | Aromatic |
| N06 | C05 | doub | 1.32Å | 1.28Å | Aromatic |
| C03 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.30Å | Aromatic |
| C05 | C07 | sing | 1.51Å | 1.50Å | |
| C07 | N08 | sing | 1.47Å | 1.41Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| N08 | H5 | sing | 1.01Å | 1.00Å | |
| N08 | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL09 | C02 | C01 | 119.0° | 120.9° |
| CL09 | C02 | C03 | 123.4° | 120.8° |
| C02 | C01 | N06 | 120.8° | 119.1° |
| C01 | C02 | C03 | 117.6° | 118.4° |
| C02 | C01 | H1 | 119.6° | 120.4° |
| C01 | N06 | C05 | 121.0° | 120.8° |
| N06 | C01 | H1 | 119.6° | 120.5° |
| C02 | C03 | N04 | 119.0° | 119.1° |
| C02 | C03 | H2 | 120.5° | 120.5° |
| N06 | C05 | N04 | 121.9° | 121.8° |
| N06 | C05 | C07 | 117.3° | 119.1° |
| C03 | N04 | C05 | 119.6° | 120.8° |
| N04 | C03 | H2 | 120.5° | 120.5° |
| N04 | C05 | C07 | 120.7° | 119.1° |
| C05 | C07 | N08 | 111.3° | 109.5° |
| C05 | C07 | H3 | 109.0° | 109.5° |
| C05 | C07 | H4 | 109.0° | 109.5° |
| N08 | C07 | H3 | 109.0° | 109.5° |
| N08 | C07 | H4 | 109.0° | 109.4° |
| C07 | N08 | H5 | 109.5° | 111.1° |
| C07 | N08 | H6 | 109.4° | 111.0° |
| H3 | C07 | H4 | 109.5° | 109.4° |
| H5 | N08 | H6 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL09 | C02 | C01 | C03 | 177.6° | 180.0° |
| CL09 | C02 | C01 | N06 | 179.9° | 179.9° |
| CL09 | C02 | C03 | N04 | 179.3° | 180.0° |
| CL09 | C02 | C01 | H1 | 0.1° | 0.3° |
| CL09 | C02 | C03 | H2 | 0.7° | 0.0° |
| C02 | C01 | N06 | H1 | 180.0° | 179.8° |
| C02 | C01 | N06 | C05 | 0.4° | 0.1° |
| C01 | C02 | C03 | N04 | 3.1° | 0.0° |
| C01 | C02 | C03 | H2 | 176.9° | 180.0° |
| N06 | C01 | C02 | C03 | 2.5° | 0.1° |
| C01 | N06 | C05 | N04 | 2.8° | 0.1° |
| C01 | N06 | C05 | C07 | 179.2° | 180.0° |
| C02 | C03 | N04 | H2 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 1.0° | 0.0° |
| C03 | C02 | C01 | H1 | 177.5° | 179.7° |
| N06 | C05 | N04 | C03 | 2.0° | 0.1° |
| N06 | C05 | N04 | C07 | 176.3° | 179.9° |
| N06 | C05 | C07 | N08 | 101.2° | 90.1° |
| C05 | N06 | C01 | H1 | 179.6° | 179.7° |
| N06 | C05 | C07 | H3 | 138.5° | 30.0° |
| N06 | C05 | C07 | H4 | 19.0° | 149.9° |
| C03 | N04 | C05 | C07 | 178.3° | 180.0° |
| N04 | C05 | C07 | N08 | 75.3° | 90.0° |
| C05 | N04 | C03 | H2 | 179.0° | 180.0° |
| N04 | C05 | C07 | H3 | 45.0° | 150.0° |
| N04 | C05 | C07 | H4 | 164.5° | 30.0° |
| C05 | C07 | N08 | H3 | 120.2° | 120.0° |
| C05 | C07 | N08 | H4 | 120.2° | 120.0° |
| C05 | C07 | H3 | H4 | 119.2° | 120.0° |
| C05 | C07 | N08 | H5 | 180.0° | 180.0° |
| C05 | C07 | N08 | H6 | 60.0° | 56.0° |
| N08 | C07 | H3 | H4 | 119.2° | 120.0° |
| C07 | N08 | H5 | H6 | 120.0° | 124.1° |
| H3 | C07 | N08 | H5 | 59.8° | 59.9° |
| H3 | C07 | N08 | H6 | 179.8° | 176.0° |
| H4 | C07 | N08 | H5 | 59.7° | 60.0° |
| H4 | C07 | N08 | H6 | 60.3° | 64.1° |
