A1I9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C08 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.35Å | Aromatic |
| N07 | C06 | sing | 1.39Å | 1.46Å | |
| C06 | N04 | sing | 1.35Å | 1.33Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.39Å | Aromatic |
| N04 | C05 | sing | 1.46Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| N07 | H8 | sing | 0.97Å | 1.00Å | |
| N07 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C08 | 126.5° | 125.8° |
| C01 | C02 | N03 | 124.5° | 125.8° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C08 | C06 | 106.1° | 107.8° |
| C08 | C02 | N03 | 108.9° | 108.3° |
| C02 | C08 | H7 | 127.0° | 126.0° |
| C08 | C06 | N07 | 127.2° | 126.2° |
| C08 | C06 | N04 | 108.1° | 107.5° |
| C06 | C08 | H7 | 127.0° | 126.1° |
| C02 | N03 | N04 | 106.5° | 108.4° |
| N07 | C06 | N04 | 124.7° | 126.2° |
| C06 | N07 | H8 | 109.5° | 120.0° |
| C06 | N07 | H9 | 109.4° | 120.0° |
| C06 | N04 | N03 | 110.4° | 107.9° |
| C06 | N04 | C05 | 123.9° | 126.0° |
| N03 | N04 | C05 | 125.6° | 126.1° |
| N04 | C05 | H4 | 109.5° | 109.5° |
| N04 | C05 | H5 | 109.5° | 109.5° |
| N04 | C05 | H6 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.4° | 109.4° |
| H4 | C05 | H6 | 109.4° | 109.4° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H8 | N07 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C08 | N03 | 179.6° | 179.8° |
| C01 | C02 | C08 | C06 | 180.0° | 180.0° |
| C01 | C02 | N03 | N04 | 179.7° | 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 | C08 | H7 | 0.0° | 0.0° |
| C02 | C08 | C06 | H7 | 180.0° | 180.0° |
| C02 | C08 | C06 | N07 | 179.3° | 179.9° |
| C02 | C08 | C06 | N04 | 0.5° | 0.1° |
| C08 | C02 | N03 | N04 | 0.1° | 0.2° |
| C08 | C02 | C01 | H1 | 179.6° | 89.8° |
| C08 | C02 | C01 | H2 | 60.4° | 30.2° |
| C08 | C02 | C01 | H3 | 59.6° | 150.3° |
| C06 | C08 | C02 | N03 | 0.4° | 0.2° |
| C08 | C06 | N07 | N04 | 179.8° | 180.0° |
| C08 | C06 | N04 | N03 | 0.4° | 0.0° |
| C08 | C06 | N04 | C05 | 179.0° | 180.0° |
| C08 | C06 | N07 | H8 | 180.0° | 180.0° |
| C08 | C06 | N07 | H9 | 60.0° | 0.0° |
| C02 | N03 | N04 | C06 | 0.2° | 0.1° |
| C02 | N03 | N04 | C05 | 179.2° | 179.9° |
| N03 | C02 | C01 | H1 | 0.0° | 90.0° |
| N03 | C02 | C01 | H2 | 120.0° | 150.0° |
| N03 | C02 | C01 | H3 | 120.0° | 29.9° |
| N03 | C02 | C08 | H7 | 179.6° | 179.8° |
| N07 | C06 | N04 | N03 | 179.4° | 180.0° |
| N07 | C06 | N04 | C05 | 1.2° | 0.0° |
| N07 | C06 | C08 | H7 | 0.7° | 0.1° |
| C06 | N07 | H8 | H9 | 120.0° | 180.0° |
| C06 | N04 | N03 | C05 | 179.4° | 180.0° |
| C06 | N04 | C05 | H4 | 179.3° | 90.0° |
| C06 | N04 | C05 | H5 | 59.3° | 150.0° |
| C06 | N04 | C05 | H6 | 60.7° | 30.0° |
| N04 | C06 | C08 | H7 | 179.5° | 179.9° |
| N04 | C06 | N07 | H8 | 0.2° | 0.0° |
| N04 | C06 | N07 | H9 | 120.2° | 180.0° |
| N03 | N04 | C05 | H4 | 0.0° | 90.0° |
| N03 | N04 | C05 | H5 | 120.0° | 30.0° |
| N03 | N04 | C05 | H6 | 120.0° | 150.0° |
| N04 | C05 | H4 | H5 | 120.0° | 120.0° |
| N04 | C05 | H4 | H6 | 120.0° | 120.0° |
| N04 | C05 | H5 | H6 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | H5 | H6 | 119.9° | 119.9° |
