A1I2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C07 | doub | 1.39Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C03 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C06 | N05 | doub | 1.32Å | 1.29Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.28Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C07 | 118.1° | 120.8° |
| C01 | C02 | C03 | 126.9° | 120.7° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C07 | C02 | C03 | 114.9° | 118.4° |
| C02 | C07 | C06 | 120.4° | 119.2° |
| C02 | C07 | H6 | 119.8° | 120.4° |
| C02 | C03 | C08 | 127.3° | 120.4° |
| C02 | C03 | C04 | 120.3° | 119.1° |
| C08 | C03 | C04 | 112.1° | 120.4° |
| C03 | C08 | H7 | 109.5° | 109.5° |
| C03 | C08 | H8 | 109.5° | 109.5° |
| C03 | C08 | H9 | 109.5° | 109.5° |
| C07 | C06 | N05 | 122.8° | 120.7° |
| C07 | C06 | H5 | 118.6° | 119.7° |
| C06 | C07 | H6 | 119.8° | 120.4° |
| C03 | C04 | N05 | 122.8° | 120.8° |
| C03 | C04 | H4 | 118.6° | 119.6° |
| C06 | N05 | C04 | 118.7° | 121.7° |
| N05 | C06 | H5 | 118.6° | 119.6° |
| N05 | C04 | H4 | 118.6° | 119.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C07 | C03 | 176.2° | 179.8° |
| C01 | C02 | C03 | C08 | 7.0° | 0.0° |
| C01 | C02 | C07 | C06 | 179.1° | 179.7° |
| C01 | C02 | C03 | C04 | 179.4° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C07 | H6 | 0.8° | 0.0° |
| C07 | C02 | C03 | C08 | 177.2° | 179.7° |
| C02 | C07 | C06 | H6 | 180.0° | 179.7° |
| C07 | C02 | C03 | C04 | 4.8° | 0.2° |
| C02 | C07 | C06 | N05 | 1.1° | 0.6° |
| C07 | C02 | C01 | H1 | 88.2° | 90.0° |
| C07 | C02 | C01 | H2 | 151.8° | 150.0° |
| C07 | C02 | C01 | H3 | 31.8° | 30.0° |
| C02 | C07 | C06 | H5 | 178.9° | 179.7° |
| C02 | C03 | C08 | C04 | 172.9° | 180.0° |
| C03 | C02 | C07 | C06 | 2.9° | 0.6° |
| C02 | C03 | C04 | N05 | 5.1° | 0.1° |
| C03 | C02 | C01 | H1 | 87.5° | 89.8° |
| C03 | C02 | C01 | H2 | 32.5° | 30.3° |
| C03 | C02 | C01 | H3 | 152.6° | 150.3° |
| C02 | C03 | C04 | H4 | 174.9° | 180.0° |
| C03 | C02 | C07 | H6 | 177.1° | 179.8° |
| C02 | C03 | C08 | H7 | 94.6° | 90.0° |
| C02 | C03 | C08 | H8 | 145.4° | 150.0° |
| C02 | C03 | C08 | H9 | 25.4° | 30.1° |
| C08 | C03 | C04 | N05 | 178.6° | 179.9° |
| C08 | C03 | C04 | H4 | 1.4° | 0.0° |
| C03 | C08 | H7 | H8 | 120.0° | 120.0° |
| C03 | C08 | H7 | H9 | 120.0° | 120.0° |
| C03 | C08 | H8 | H9 | 120.0° | 120.0° |
| C07 | C06 | N05 | H5 | 180.0° | 179.7° |
| C07 | C06 | N05 | C04 | 1.0° | 0.2° |
| C03 | C04 | N05 | C06 | 3.0° | 0.1° |
| C03 | C04 | N05 | H4 | 180.0° | 179.9° |
| C04 | C03 | C08 | H7 | 92.5° | 90.0° |
| C04 | C03 | C08 | H8 | 27.5° | 30.0° |
| C04 | C03 | C08 | H9 | 147.5° | 150.0° |
| C06 | N05 | C04 | H4 | 176.9° | 180.0° |
| N05 | C06 | C07 | H6 | 178.9° | 179.8° |
| C04 | N05 | C06 | H5 | 179.0° | 180.0° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H5 | C06 | C07 | H6 | 1.1° | 0.0° |
| H7 | C08 | H8 | H9 | 120.0° | 120.0° |
