A1IWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.48Å | |
| O05 | N04 | sing | 1.42Å | 1.36Å | |
| N04 | C03 | doub | 1.29Å | 1.32Å | |
| N06 | C03 | sing | 1.38Å | 1.40Å | |
| C03 | C02 | sing | 1.51Å | 1.45Å | |
| C07 | C02 | sing | 1.53Å | 1.48Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| N06 | H062 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 107.7° | 109.5° |
| C01 | C02 | C07 | 112.9° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.8° | 109.4° |
| O05 | N04 | C03 | 113.0° | 120.0° |
| N04 | O05 | H051 | 109.5° | 114.0° |
| N04 | C03 | N06 | 118.7° | 120.0° |
| N04 | C03 | C02 | 121.8° | 120.0° |
| N06 | C03 | C02 | 119.5° | 120.0° |
| C03 | N06 | H062 | 120.0° | 120.0° |
| C03 | N06 | H061 | 120.0° | 120.0° |
| C03 | C02 | C07 | 109.5° | 109.5° |
| C03 | C02 | H021 | 109.1° | 109.5° |
| C07 | C02 | H021 | 108.8° | 109.5° |
| C02 | C07 | H072 | 109.5° | 109.5° |
| C02 | C07 | H071 | 109.5° | 109.5° |
| C02 | C07 | H073 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H062 | N06 | H061 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 25.5° | 25.0° |
| C01 | C02 | C03 | N06 | 153.9° | 155.0° |
| C01 | C02 | C03 | C07 | 123.1° | 120.0° |
| C01 | C02 | C03 | H021 | 118.0° | 120.0° |
| C01 | C02 | C07 | H021 | 120.8° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C07 | H072 | 180.0° | 60.0° |
| C01 | C02 | C07 | H071 | 60.0° | 180.0° |
| C01 | C02 | C07 | H073 | 60.0° | 60.0° |
| O05 | N04 | C03 | N06 | 0.6° | 0.0° |
| O05 | N04 | C03 | C02 | 180.0° | 180.0° |
| N04 | C03 | N06 | C02 | 179.4° | 179.9° |
| N04 | C03 | C02 | C07 | 148.6° | 95.0° |
| N04 | C03 | C02 | H021 | 92.4° | 145.0° |
| N04 | C03 | N06 | H062 | 179.4° | 180.0° |
| N04 | C03 | N06 | H061 | 0.6° | 0.1° |
| C03 | N04 | O05 | H051 | 180.0° | 180.0° |
| N06 | C03 | C02 | C07 | 30.8° | 85.0° |
| N06 | C03 | C02 | H021 | 88.2° | 35.0° |
| C03 | N06 | H062 | H061 | 180.0° | 179.9° |
| C03 | C02 | C07 | H021 | 119.2° | 120.0° |
| C03 | C02 | C01 | H012 | 180.0° | 179.9° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C07 | H072 | 60.0° | 180.0° |
| C03 | C02 | C07 | H071 | 180.0° | 60.0° |
| C03 | C02 | C07 | H073 | 60.0° | 60.0° |
| C02 | C03 | N06 | H062 | 0.0° | 0.1° |
| C02 | C03 | N06 | H061 | 180.0° | 180.0° |
| C07 | C02 | C01 | H012 | 59.0° | 60.0° |
| C07 | C02 | C01 | H011 | 179.0° | 60.0° |
| C07 | C02 | C01 | H013 | 61.0° | 179.9° |
| C02 | C07 | H072 | H071 | 120.0° | 120.0° |
| C02 | C07 | H072 | H073 | 120.0° | 120.0° |
| C02 | C07 | H071 | H073 | 120.0° | 120.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 61.8° | 59.9° |
| H011 | C01 | C02 | H021 | 58.2° | 180.0° |
| H013 | C01 | C02 | H021 | 178.2° | 60.0° |
| H021 | C02 | C07 | H072 | 59.2° | 59.9° |
| H021 | C02 | C07 | H071 | 60.8° | 60.1° |
| H021 | C02 | C07 | H073 | 179.2° | 180.0° |
| H072 | C07 | H071 | H073 | 120.0° | 120.0° |
