A1IWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.50Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | N07 | doub | 1.32Å | 1.35Å | Aromatic |
| N07 | C06 | sing | 1.32Å | 1.37Å | Aromatic |
| N09 | C06 | sing | 1.39Å | 1.38Å | |
| C03 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N09 | H092 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 114.1° | 109.5° |
| N01 | C02 | H021 | 108.3° | 109.5° |
| N01 | C02 | H022 | 108.3° | 109.5° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | C03 | C04 | 122.6° | 120.3° |
| C02 | C03 | C08 | 121.1° | 120.3° |
| C03 | C02 | H021 | 108.3° | 109.4° |
| C03 | C02 | H022 | 108.3° | 109.4° |
| C03 | C04 | C05 | 121.2° | 118.5° |
| C04 | C03 | C08 | 116.3° | 119.3° |
| C03 | C04 | H041 | 119.4° | 120.7° |
| C04 | C05 | C06 | 118.4° | 119.1° |
| C05 | C04 | H041 | 119.4° | 120.8° |
| C04 | C05 | H051 | 120.8° | 120.4° |
| C05 | C06 | N07 | 121.6° | 120.6° |
| C05 | C06 | N09 | 121.5° | 119.7° |
| C06 | C05 | H051 | 120.8° | 120.5° |
| C08 | N07 | C06 | 117.4° | 121.6° |
| N07 | C08 | C03 | 125.1° | 120.9° |
| N07 | C08 | H081 | 117.4° | 119.6° |
| N07 | C06 | N09 | 116.9° | 119.7° |
| C06 | N09 | H091 | 109.5° | 120.0° |
| C06 | N09 | H092 | 109.5° | 120.0° |
| C03 | C08 | H081 | 117.5° | 119.6° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H011 | N01 | H1 | 109.4° | 111.0° |
| H091 | N09 | H092 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 120.7° | 120.0° |
| N01 | C02 | C03 | H022 | 120.7° | 120.0° |
| N01 | C02 | C03 | C04 | 143.7° | 89.7° |
| N01 | C02 | C03 | C08 | 36.7° | 90.0° |
| N01 | C02 | H021 | H022 | 117.9° | 120.1° |
| C02 | N01 | H011 | H1 | 120.0° | 123.9° |
| C02 | C03 | C04 | C08 | 179.6° | 179.8° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C08 | N07 | 179.7° | 179.7° |
| C03 | C02 | H021 | H022 | 117.9° | 119.9° |
| C02 | C03 | C04 | H041 | 0.1° | 0.0° |
| C02 | C03 | C08 | H081 | 0.3° | 0.0° |
| C03 | C02 | N01 | H011 | 180.0° | 56.1° |
| C03 | C02 | N01 | H1 | 60.0° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C08 | N07 | 0.1° | 0.5° |
| C04 | C03 | C02 | H021 | 95.6° | 30.3° |
| C04 | C03 | C02 | H022 | 23.0° | 150.2° |
| C03 | C04 | C05 | H051 | 179.6° | 180.0° |
| C04 | C03 | C08 | H081 | 180.0° | 179.8° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 0.1° | 0.0° |
| C04 | C05 | C06 | N09 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.4° | 0.2° |
| C05 | C06 | N07 | C08 | 0.3° | 0.3° |
| C05 | C06 | N07 | N09 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 179.6° | 180.0° |
| C05 | C06 | N09 | H091 | 180.0° | 0.0° |
| C05 | C06 | N09 | H092 | 60.0° | 180.0° |
| C08 | N07 | C06 | N09 | 179.7° | 179.7° |
| N07 | C08 | C03 | H081 | 180.0° | 179.7° |
| C06 | N07 | C08 | C03 | 0.3° | 0.6° |
| N07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C06 | N07 | C08 | H081 | 179.7° | 179.7° |
| N07 | C06 | N09 | H091 | 0.0° | 180.0° |
| N07 | C06 | N09 | H092 | 120.0° | 0.0° |
| N09 | C06 | C05 | H051 | 0.0° | 0.0° |
| C06 | N09 | H091 | H092 | 120.0° | 180.0° |
| C08 | C03 | C02 | H021 | 84.0° | 150.0° |
| C08 | C03 | C02 | H022 | 157.4° | 30.0° |
| C08 | C03 | C04 | H041 | 179.6° | 179.7° |
| H021 | C02 | N01 | H011 | 59.3° | 63.9° |
| H021 | C02 | N01 | H1 | 60.7° | 60.0° |
| H022 | C02 | N01 | H011 | 59.3° | 176.0° |
| H022 | C02 | N01 | H1 | 179.3° | 60.0° |
| H041 | C04 | C05 | H051 | 0.4° | 0.0° |






