A1A0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | I01 | sing | 2.10Å | 2.14Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.35Å | Aromatic |
| N06 | N05 | sing | 1.29Å | 1.32Å | Aromatic |
| N07 | N06 | sing | 1.29Å | 1.43Å | Aromatic |
| N08 | N07 | doub | 1.29Å | 1.31Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.58Å | |
| C09 | C03 | sing | 1.39Å | 1.32Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
| C02 | C12 | sing | 1.38Å | 1.50Å | Aromatic |
| C04 | N08 | sing | 1.34Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I01 | C02 | C03 | 121.9° | 120.1° |
| I01 | C02 | C12 | 122.5° | 120.0° |
| C02 | C03 | C04 | 121.2° | 120.1° |
| C02 | C03 | C09 | 118.7° | 119.7° |
| C03 | C02 | C12 | 115.3° | 119.9° |
| C04 | N05 | N06 | 110.1° | 107.8° |
| N05 | C04 | C03 | 129.0° | 126.7° |
| N05 | C04 | N08 | 105.8° | 106.6° |
| N05 | N06 | N07 | 107.1° | 109.4° |
| N05 | N06 | H061 | 126.4° | 125.3° |
| N06 | N07 | N08 | 106.6° | 108.9° |
| N07 | N06 | H061 | 126.4° | 125.3° |
| N07 | N08 | C04 | 109.3° | 107.3° |
| C04 | C03 | C09 | 120.1° | 120.2° |
| C03 | C04 | N08 | 125.1° | 126.7° |
| C03 | C09 | C10 | 128.0° | 119.9° |
| C03 | C09 | H091 | 116.0° | 120.0° |
| C09 | C10 | C11 | 117.2° | 120.1° |
| C09 | C10 | H101 | 121.4° | 120.0° |
| C10 | C09 | H091 | 116.0° | 120.0° |
| C10 | C11 | C12 | 118.3° | 120.2° |
| C11 | C10 | H101 | 121.4° | 119.9° |
| C10 | C11 | H111 | 120.8° | 119.9° |
| C11 | C12 | C02 | 122.4° | 120.1° |
| C12 | C11 | H111 | 120.9° | 119.9° |
| C11 | C12 | H121 | 118.8° | 120.0° |
| C02 | C12 | H121 | 118.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I01 | C02 | C03 | C12 | 174.6° | 179.7° |
| I01 | C02 | C03 | C04 | 7.0° | 0.1° |
| I01 | C02 | C03 | C09 | 175.8° | 179.7° |
| I01 | C02 | C12 | C11 | 175.6° | 180.0° |
| I01 | C02 | C12 | H121 | 4.4° | 0.3° |
| C02 | C03 | C04 | N05 | 51.2° | 179.7° |
| C02 | C03 | C04 | C09 | 177.1° | 179.7° |
| C02 | C03 | C09 | C10 | 1.5° | 0.6° |
| C03 | C02 | C12 | C11 | 1.1° | 0.3° |
| C02 | C03 | C04 | N08 | 132.8° | 0.0° |
| C02 | C03 | C09 | H091 | 178.5° | 179.5° |
| C03 | C02 | C12 | H121 | 178.9° | 180.0° |
| C04 | N05 | N06 | N07 | 10.0° | 0.0° |
| N05 | C04 | N08 | N07 | 1.5° | 0.4° |
| N05 | C04 | C03 | N08 | 176.0° | 179.7° |
| N05 | C04 | C03 | C09 | 125.9° | 0.0° |
| C04 | N05 | N06 | H061 | 170.0° | 180.0° |
| N05 | N06 | N07 | H061 | 180.0° | 180.0° |
| N05 | N06 | N07 | N08 | 10.7° | 0.2° |
| N06 | N05 | C04 | C03 | 171.0° | 180.0° |
| N06 | N05 | C04 | N08 | 5.6° | 0.2° |
| N06 | N07 | N08 | C04 | 7.3° | 0.4° |
| N07 | N08 | C04 | C03 | 178.2° | 179.9° |
| N08 | N07 | N06 | H061 | 169.2° | 179.7° |
| C04 | C03 | C09 | C10 | 175.7° | 179.7° |
| C04 | C03 | C02 | C12 | 178.4° | 179.7° |
| C04 | C03 | C09 | H091 | 4.3° | 0.2° |
| C03 | C09 | C10 | H091 | 180.0° | 179.9° |
| C03 | C09 | C10 | C11 | 4.7° | 0.3° |
| C09 | C03 | C02 | C12 | 1.3° | 0.6° |
| C09 | C03 | C04 | N08 | 50.1° | 179.7° |
| C03 | C09 | C10 | H101 | 175.3° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 4.5° | 0.0° |
| C09 | C10 | C11 | H111 | 175.6° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C02 | 2.0° | 0.0° |
| C11 | C10 | C09 | H091 | 175.3° | 179.8° |
| C10 | C11 | C12 | H121 | 178.0° | 179.7° |
| C11 | C12 | C02 | H121 | 180.0° | 179.7° |
| C12 | C11 | C10 | H101 | 175.5° | 179.7° |
| C02 | C12 | C11 | H111 | 178.0° | 179.9° |
| H101 | C10 | C09 | H091 | 4.7° | 0.1° |
| H101 | C10 | C11 | H111 | 4.5° | 0.3° |
| H111 | C11 | C12 | H121 | 2.0° | 0.2° |






