A1I2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N04 | doub | 1.29Å | 1.43Å | |
| C05 | N06 | sing | 1.38Å | 1.40Å | |
| C07 | N06 | sing | 1.40Å | 1.47Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.39Å | |
| N06 | C02 | sing | 1.35Å | 1.41Å | |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.42Å | |
| C02 | O01 | doub | 1.22Å | 1.17Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N03 | H2 | sing | 0.97Å | 1.00Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.0° | 120.0° |
| C11 | C12 | C07 | 121.4° | 120.0° |
| C12 | C11 | H6 | 120.5° | 120.0° |
| C11 | C12 | H7 | 119.3° | 119.9° |
| C11 | C10 | C09 | 120.1° | 120.2° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H6 | 120.5° | 120.0° |
| C12 | C07 | N06 | 117.1° | 120.0° |
| C12 | C07 | C08 | 119.7° | 119.9° |
| C07 | C12 | H7 | 119.3° | 120.1° |
| C10 | C09 | C08 | 120.5° | 120.1° |
| C09 | C10 | H1 | 119.9° | 119.9° |
| C10 | C09 | H5 | 119.8° | 120.0° |
| N04 | C05 | N06 | 108.7° | 108.8° |
| C05 | N04 | N03 | 108.1° | 108.1° |
| N04 | C05 | H3 | 125.6° | 125.6° |
| C05 | N06 | C07 | 126.9° | 125.8° |
| C05 | N06 | C02 | 106.7° | 108.3° |
| N06 | C05 | H3 | 125.6° | 125.6° |
| N06 | C07 | C08 | 122.9° | 120.1° |
| C07 | N06 | C02 | 126.2° | 125.9° |
| C07 | C08 | C09 | 119.2° | 119.9° |
| C07 | C08 | H4 | 120.4° | 120.1° |
| N04 | N03 | C02 | 107.4° | 107.4° |
| N04 | N03 | H2 | 126.3° | 126.3° |
| N06 | C02 | N03 | 109.0° | 107.4° |
| N06 | C02 | O01 | 126.5° | 126.3° |
| C09 | C08 | H4 | 120.4° | 120.1° |
| C08 | C09 | H5 | 119.8° | 119.9° |
| N03 | C02 | O01 | 124.5° | 126.3° |
| C02 | N03 | H2 | 126.3° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C12 | C07 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 1.9° | 0.0° |
| C11 | C12 | C07 | N06 | 176.9° | 179.8° |
| C11 | C12 | C07 | C08 | 1.9° | 0.2° |
| C12 | C11 | C10 | H1 | 178.1° | 179.7° |
| C10 | C11 | C12 | C07 | 0.5° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.9° | 0.3° |
| C11 | C10 | C09 | H5 | 179.1° | 179.8° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C12 | C07 | N06 | C05 | 59.5° | 179.4° |
| C12 | C07 | N06 | C08 | 174.8° | 179.5° |
| C12 | C07 | N06 | C02 | 114.2° | 1.0° |
| C12 | C07 | C08 | C09 | 2.9° | 0.5° |
| C12 | C07 | C08 | H4 | 177.0° | 179.5° |
| C07 | C12 | C11 | H6 | 179.6° | 180.0° |
| C10 | C09 | C08 | C07 | 1.5° | 0.6° |
| C10 | C09 | C08 | H5 | 180.0° | 179.9° |
| C10 | C09 | C08 | H4 | 178.4° | 179.4° |
| C09 | C10 | C11 | H6 | 178.1° | 179.9° |
| N04 | C05 | N06 | H3 | 180.0° | 179.9° |
| N04 | C05 | N06 | C07 | 177.0° | 180.0° |
| N04 | C05 | N06 | C02 | 2.3° | 0.3° |
| C05 | N04 | N03 | C02 | 0.6° | 0.0° |
| C05 | N04 | N03 | H2 | 179.4° | 179.9° |
| C05 | N06 | C07 | C02 | 173.7° | 179.7° |
| C05 | N06 | C07 | C08 | 125.7° | 0.1° |
| N06 | C05 | N04 | N03 | 1.1° | 0.2° |
| C05 | N06 | C02 | N03 | 2.7° | 0.3° |
| C05 | N06 | C02 | O01 | 178.3° | 179.9° |
| N06 | C07 | C08 | C09 | 177.6° | 179.9° |
| C07 | N06 | C02 | N03 | 177.4° | 179.9° |
| C07 | N06 | C02 | O01 | 3.5° | 0.2° |
| C07 | N06 | C05 | H3 | 3.0° | 0.1° |
| N06 | C07 | C08 | H4 | 2.4° | 0.1° |
| N06 | C07 | C12 | H7 | 3.1° | 0.2° |
| C08 | C07 | N06 | C02 | 60.5° | 179.5° |
| C07 | C08 | C09 | H4 | 180.0° | 180.0° |
| C07 | C08 | C09 | H5 | 178.5° | 179.5° |
| C08 | C07 | C12 | H7 | 178.1° | 179.7° |
| N04 | N03 | C02 | N06 | 2.0° | 0.2° |
| N04 | N03 | C02 | H2 | 180.0° | 179.9° |
| N04 | N03 | C02 | O01 | 178.9° | 180.0° |
| N03 | N04 | C05 | H3 | 178.9° | 180.0° |
| N06 | C02 | N03 | O01 | 179.1° | 179.8° |
| N06 | C02 | N03 | H2 | 178.0° | 179.9° |
| C02 | N06 | C05 | H3 | 177.7° | 179.8° |
| C08 | C09 | C10 | H1 | 179.1° | 180.0° |
| O01 | C02 | N03 | H2 | 1.1° | 0.1° |
| H1 | C10 | C09 | H5 | 0.9° | 0.1° |
| H1 | C10 | C11 | H6 | 1.9° | 0.2° |
| H4 | C08 | C09 | H5 | 1.5° | 0.5° |
| H6 | C11 | C12 | H7 | 0.5° | 0.1° |
