A1IWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C03 | C02 | doub | 1.35Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.45Å | Aromatic |
| O06 | N05 | sing | 1.21Å | 1.30Å | Aromatic |
| N05 | C04 | doub | 1.30Å | 1.33Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| N08 | C07 | sing | 1.47Å | 1.45Å | |
| C02 | O06 | sing | 1.34Å | 1.35Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| N08 | H1 | sing | 1.01Å | 1.00Å | |
| N08 | H082 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 133.3° | 126.8° |
| C01 | C02 | O06 | 116.5° | 126.8° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C03 | C04 | 104.0° | 104.0° |
| C03 | C02 | O06 | 110.1° | 106.4° |
| C02 | C03 | H031 | 128.0° | 127.9° |
| C03 | C04 | N05 | 107.2° | 106.4° |
| C03 | C04 | C07 | 123.5° | 126.8° |
| C04 | C03 | H031 | 128.0° | 128.0° |
| O06 | N05 | C04 | 109.2° | 111.6° |
| N05 | O06 | C02 | 109.5° | 111.6° |
| N05 | C04 | C07 | 129.4° | 126.8° |
| C04 | C07 | N08 | 114.0° | 109.5° |
| C04 | C07 | H071 | 108.3° | 109.4° |
| C04 | C07 | H072 | 108.3° | 109.4° |
| N08 | C07 | H071 | 108.3° | 109.5° |
| N08 | C07 | H072 | 108.3° | 109.5° |
| C07 | N08 | H1 | 109.5° | 111.0° |
| C07 | N08 | H082 | 109.5° | 111.0° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H1 | N08 | H082 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O06 | 178.1° | 179.7° |
| C01 | C02 | C03 | C04 | 178.5° | 180.0° |
| C01 | C02 | O06 | N05 | 179.2° | 179.8° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 119.9° | 120.0° |
| C01 | C02 | C03 | H031 | 1.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | O06 | N05 | 0.8° | 0.4° |
| C02 | C03 | C04 | N05 | 0.0° | 0.0° |
| C02 | C03 | C04 | C07 | 179.4° | 180.0° |
| C03 | C02 | C01 | H011 | 178.0° | 179.7° |
| C03 | C02 | C01 | H013 | 58.0° | 59.7° |
| C03 | C02 | C01 | H012 | 62.0° | 60.3° |
| C03 | C04 | N05 | O06 | 0.5° | 0.3° |
| C03 | C04 | N05 | C07 | 179.3° | 180.0° |
| C03 | C04 | C07 | N08 | 64.8° | 95.0° |
| C04 | C03 | C02 | O06 | 0.4° | 0.2° |
| C03 | C04 | C07 | H071 | 174.5° | 145.0° |
| C03 | C04 | C07 | H072 | 55.8° | 25.0° |
| O06 | N05 | C04 | C07 | 179.8° | 179.7° |
| N05 | C04 | C07 | N08 | 116.0° | 85.0° |
| C04 | N05 | O06 | C02 | 0.8° | 0.4° |
| N05 | C04 | C03 | H031 | 179.9° | 180.0° |
| N05 | C04 | C07 | H071 | 4.7° | 35.0° |
| N05 | C04 | C07 | H072 | 123.4° | 155.0° |
| C04 | C07 | N08 | H071 | 120.7° | 120.0° |
| C04 | C07 | N08 | H072 | 120.7° | 120.0° |
| C07 | C04 | C03 | H031 | 0.6° | 0.0° |
| C04 | C07 | H071 | H072 | 117.9° | 120.0° |
| C04 | C07 | N08 | H1 | 180.0° | 56.0° |
| C04 | C07 | N08 | H082 | 60.0° | 180.0° |
| N08 | C07 | H071 | H072 | 117.9° | 120.1° |
| C07 | N08 | H1 | H082 | 120.0° | 123.9° |
| O06 | C02 | C01 | H011 | 0.0° | 0.0° |
| O06 | C02 | C01 | H013 | 120.0° | 120.0° |
| O06 | C02 | C01 | H012 | 120.0° | 120.0° |
| O06 | C02 | C03 | H031 | 179.6° | 179.8° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H071 | C07 | N08 | H1 | 59.3° | 63.9° |
| H071 | C07 | N08 | H082 | 179.3° | 60.0° |
| H072 | C07 | N08 | H1 | 59.3° | 176.0° |
| H072 | C07 | N08 | H082 | 60.7° | 60.1° |
