ODF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| O2 | C2 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.42Å | 1.46Å | |
| C1 | C3 | doub | 1.35Å | 1.35Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| C3 | N2 | sing | 1.37Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.38Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | O3 | doub | 1.22Å | 1.18Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.3° | 120.5° |
| O1 | C1 | C3 | 119.4° | 120.5° |
| C1 | O1 | H4 | 109.5° | 114.0° |
| O2 | C2 | C1 | 121.9° | 120.3° |
| O2 | C2 | N1 | 122.9° | 120.3° |
| C2 | C1 | C3 | 122.7° | 119.0° |
| C1 | C2 | N1 | 115.0° | 119.4° |
| C1 | C3 | N2 | 116.8° | 119.7° |
| C1 | C3 | H2 | 121.6° | 120.2° |
| C2 | N1 | C4 | 125.8° | 120.3° |
| C2 | N1 | H1 | 117.1° | 119.9° |
| C3 | N2 | C4 | 121.7° | 120.6° |
| N2 | C3 | H2 | 121.6° | 120.2° |
| C3 | N2 | H5 | 119.2° | 119.8° |
| N1 | C4 | N2 | 116.9° | 121.0° |
| N1 | C4 | O3 | 122.2° | 119.5° |
| C4 | N1 | H1 | 117.1° | 119.8° |
| N2 | C4 | O3 | 120.5° | 119.5° |
| C4 | N2 | H5 | 119.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 5.6° | 0.0° |
| O1 | C1 | C2 | C3 | 171.1° | 179.7° |
| O1 | C1 | C2 | N1 | 179.3° | 180.0° |
| O1 | C1 | C3 | N2 | 178.2° | 180.0° |
| O1 | C1 | C3 | H2 | 1.8° | 0.0° |
| O2 | C2 | C1 | N1 | 175.1° | 180.0° |
| O2 | C2 | C1 | C3 | 176.8° | 179.7° |
| O2 | C2 | N1 | C4 | 175.6° | 180.0° |
| O2 | C2 | N1 | H1 | 4.3° | 0.0° |
| C2 | C1 | C3 | N2 | 7.2° | 0.3° |
| C1 | C2 | N1 | C4 | 9.3° | 0.0° |
| C1 | C2 | N1 | H1 | 170.7° | 180.0° |
| C2 | C1 | C3 | H2 | 172.8° | 179.7° |
| C2 | C1 | O1 | H4 | 2.5° | 180.0° |
| C3 | C1 | C2 | N1 | 8.1° | 0.3° |
| C1 | C3 | N2 | H2 | 180.0° | 179.9° |
| C1 | C3 | N2 | C4 | 7.2° | 0.0° |
| C3 | C1 | O1 | H4 | 173.9° | 0.3° |
| C1 | C3 | N2 | H5 | 172.8° | 179.9° |
| C2 | N1 | C4 | H1 | 180.0° | 180.0° |
| C2 | N1 | C4 | N2 | 9.6° | 0.3° |
| C2 | N1 | C4 | O3 | 176.5° | 180.0° |
| C3 | N2 | C4 | N1 | 8.0° | 0.3° |
| C3 | N2 | C4 | H5 | 180.0° | 179.9° |
| C3 | N2 | C4 | O3 | 178.0° | 180.0° |
| N1 | C4 | N2 | O3 | 174.0° | 179.7° |
| N1 | C4 | N2 | H5 | 172.0° | 179.8° |
| N2 | C4 | N1 | H1 | 170.4° | 179.7° |
| C4 | N2 | C3 | H2 | 172.8° | 180.0° |
| O3 | C4 | N1 | H1 | 3.5° | 0.0° |
| O3 | C4 | N2 | H5 | 2.0° | 0.1° |
| H2 | C3 | N2 | H5 | 7.2° | 0.1° |
