AOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1C1 | sing | 1.09Å | 1.11Å | |
| C1 | H1C2 | sing | 1.09Å | 1.12Å | |
| N1 | O1 | sing | 1.46Å | 1.38Å | |
| N1 | H1N1 | sing | 1.01Å | 1.02Å | |
| N1 | H1N2 | sing | 1.01Å | 1.02Å | |
| C2 | O2 | sing | 1.34Å | 1.37Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 106.3° | 109.5° |
| O1 | C1 | H1C1 | 113.4° | 109.5° |
| O1 | C1 | H1C2 | 113.4° | 109.4° |
| C1 | O1 | N1 | 107.7° | 106.9° |
| C2 | C1 | H1C1 | 113.4° | 109.4° |
| C2 | C1 | H1C2 | 113.4° | 109.5° |
| C1 | C2 | O2 | 121.4° | 120.1° |
| C1 | C2 | O3 | 119.0° | 119.9° |
| H1C1 | C1 | H1C2 | 97.1° | 109.4° |
| O1 | N1 | H1N1 | 107.4° | 106.8° |
| O1 | N1 | H1N2 | 107.4° | 106.6° |
| H1N1 | N1 | H1N2 | 102.4° | 106.7° |
| O2 | C2 | O3 | 119.6° | 120.0° |
| C2 | O2 | H2 | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1C1 | 125.3° | 120.1° |
| O1 | C1 | C2 | H1C2 | 125.3° | 120.0° |
| O1 | C1 | H1C1 | H1C2 | 119.3° | 120.0° |
| C1 | O1 | N1 | H1N1 | 78.8° | 180.0° |
| C1 | O1 | N1 | H1N2 | 30.6° | 66.2° |
| O1 | C1 | C2 | O2 | 65.9° | 179.9° |
| O1 | C1 | C2 | O3 | 112.9° | 0.0° |
| C2 | C1 | H1C1 | H1C2 | 119.3° | 119.9° |
| C2 | C1 | O1 | N1 | 68.1° | 180.0° |
| C1 | C2 | O2 | O3 | 178.9° | 180.0° |
| C1 | C2 | O2 | H2 | 180.0° | 179.9° |
| H1C1 | C1 | O1 | N1 | 166.6° | 60.0° |
| H1C1 | C1 | C2 | O2 | 59.3° | 60.0° |
| H1C1 | C1 | C2 | O3 | 121.8° | 120.0° |
| H1C2 | C1 | O1 | N1 | 57.2° | 60.0° |
| H1C2 | C1 | C2 | O2 | 168.8° | 59.9° |
| H1C2 | C1 | C2 | O3 | 12.3° | 120.0° |
| O1 | N1 | H1N1 | H1N2 | 112.9° | 113.7° |
| O3 | C2 | O2 | H2 | 1.1° | 0.1° |
