CNH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | C4 | sing | 1.47Å | 1.39Å | |
| C1 | O6 | sing | 1.43Å | 1.46Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C2 | HC23 | sing | 1.09Å | 1.11Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.11Å | |
| C3 | HC33 | sing | 1.09Å | 1.11Å | |
| C4 | N5 | trip | 1.14Å | 1.16Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 111.6° | 109.5° |
| C2 | C1 | C4 | 112.0° | 109.5° |
| C2 | C1 | O6 | 106.8° | 109.5° |
| C1 | C2 | HC21 | 111.6° | 109.5° |
| C1 | C2 | HC22 | 111.4° | 109.5° |
| C1 | C2 | HC23 | 111.4° | 109.5° |
| C3 | C1 | C4 | 107.1° | 109.5° |
| C3 | C1 | O6 | 114.2° | 109.5° |
| C1 | C3 | HC31 | 111.5° | 109.5° |
| C1 | C3 | HC32 | 111.4° | 109.4° |
| C1 | C3 | HC33 | 111.4° | 109.5° |
| C4 | C1 | O6 | 105.1° | 109.4° |
| C1 | C4 | N5 | 178.7° | 179.9° |
| C1 | O6 | HO6 | 106.8° | 106.8° |
| HC21 | C2 | HC22 | 111.4° | 109.4° |
| HC21 | C2 | HC23 | 111.4° | 109.5° |
| HC22 | C2 | HC23 | 99.0° | 109.5° |
| HC31 | C3 | HC32 | 111.5° | 109.5° |
| HC31 | C3 | HC33 | 111.5° | 109.5° |
| HC32 | C3 | HC33 | 99.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 122.8° | 120.1° |
| C2 | C1 | C3 | O6 | 121.3° | 120.0° |
| C2 | C1 | C4 | O6 | 115.6° | 120.0° |
| C1 | C2 | HC21 | HC22 | 125.2° | 120.0° |
| C1 | C2 | HC21 | HC23 | 125.3° | 120.0° |
| C1 | C2 | HC22 | HC23 | 117.4° | 120.0° |
| C2 | C1 | C3 | HC31 | 180.0° | 60.0° |
| C2 | C1 | C3 | HC32 | 54.7° | 60.0° |
| C2 | C1 | C3 | HC33 | 54.8° | 180.0° |
| C2 | C1 | C4 | N5 | 94.2° | 18.8° |
| C2 | C1 | O6 | HO6 | 180.0° | 59.9° |
| C3 | C1 | C4 | O6 | 121.8° | 119.9° |
| C3 | C1 | C2 | HC21 | 180.0° | 60.0° |
| C3 | C1 | C2 | HC22 | 54.8° | 60.0° |
| C3 | C1 | C2 | HC23 | 54.8° | 180.0° |
| C1 | C3 | HC31 | HC32 | 125.2° | 120.0° |
| C1 | C3 | HC31 | HC33 | 125.2° | 120.0° |
| C1 | C3 | HC32 | HC33 | 117.3° | 120.0° |
| C3 | C1 | C4 | N5 | 28.4° | 101.3° |
| C3 | C1 | O6 | HO6 | 56.1° | 180.0° |
| C4 | C1 | C2 | HC21 | 60.0° | 180.0° |
| C4 | C1 | C2 | HC22 | 174.8° | 60.1° |
| C4 | C1 | C2 | HC23 | 65.2° | 59.9° |
| C4 | C1 | C3 | HC31 | 57.2° | 60.1° |
| C4 | C1 | C3 | HC32 | 68.1° | 179.9° |
| C4 | C1 | C3 | HC33 | 177.6° | 59.9° |
| C4 | C1 | O6 | HO6 | 60.9° | 60.1° |
| O6 | C1 | C2 | HC21 | 54.5° | 60.0° |
| O6 | C1 | C2 | HC22 | 70.7° | 180.0° |
| O6 | C1 | C2 | HC23 | 179.7° | 60.0° |
| O6 | C1 | C3 | HC31 | 58.7° | 180.0° |
| O6 | C1 | C3 | HC32 | 176.0° | 60.0° |
| O6 | C1 | C3 | HC33 | 66.5° | 60.0° |
| O6 | C1 | C4 | N5 | 150.3° | 138.8° |
| HC21 | C2 | HC22 | HC23 | 117.3° | 120.0° |
| HC31 | C3 | HC32 | HC33 | 117.4° | 120.0° |
