DNC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.34Å | |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | N1 | sing | 1.34Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| N1 | O3 | sing | 1.22Å | 1.22Å | |
| N1 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N2 | sing | 1.34Å | 1.46Å | |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | O5 | sing | 1.22Å | 1.19Å | |
| N2 | O6 | doub | 1.22Å | 1.19Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.4° | 119.9° |
| O1 | C1 | C6 | 116.5° | 119.8° |
| C1 | O1 | HO1 | 121.4° | 106.8° |
| C2 | C1 | C6 | 122.0° | 120.3° |
| C1 | C2 | O2 | 117.4° | 119.9° |
| C1 | C2 | C3 | 119.3° | 120.1° |
| C1 | C6 | C5 | 118.7° | 120.4° |
| C1 | C6 | H6 | 120.8° | 119.8° |
| O2 | C2 | C3 | 123.3° | 120.0° |
| C2 | O2 | HO2 | 117.4° | 106.8° |
| C2 | C3 | N1 | 124.9° | 120.2° |
| C2 | C3 | C4 | 117.4° | 119.7° |
| N1 | C3 | C4 | 117.7° | 120.2° |
| C3 | N1 | O3 | 124.2° | 120.0° |
| C3 | N1 | O4 | 118.2° | 120.0° |
| C3 | C4 | C5 | 121.8° | 119.7° |
| C3 | C4 | H4 | 119.0° | 120.1° |
| O3 | N1 | O4 | 117.6° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.2° |
| C4 | C5 | N2 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| N2 | C5 | C6 | 119.3° | 120.0° |
| C5 | N2 | O5 | 119.5° | 120.0° |
| C5 | N2 | O6 | 120.4° | 120.0° |
| C5 | C6 | H6 | 120.5° | 119.8° |
| O5 | N2 | O6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 178.9° | 179.7° |
| O1 | C1 | C2 | O2 | 2.4° | 0.2° |
| O1 | C1 | C2 | C3 | 178.6° | 179.8° |
| O1 | C1 | C6 | C5 | 178.5° | 180.0° |
| O1 | C1 | C6 | H6 | 1.5° | 0.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.2° |
| C1 | C2 | O2 | C3 | 178.9° | 179.6° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.5° |
| C1 | C2 | C3 | N1 | 178.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | H6 | 179.6° | 179.8° |
| C6 | C1 | O1 | HO1 | 1.0° | 90.1° |
| C6 | C1 | C2 | O2 | 178.6° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.5° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | N2 | 179.4° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| O2 | C2 | C3 | N1 | 2.7° | 0.1° |
| O2 | C2 | C3 | C4 | 178.8° | 180.0° |
| C3 | C2 | O2 | HO2 | 1.1° | 89.9° |
| C2 | C3 | N1 | C4 | 178.5° | 179.8° |
| C2 | C3 | N1 | O3 | 0.1° | 179.8° |
| C2 | C3 | N1 | O4 | 179.9° | 0.2° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | N1 | O3 | O4 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 178.7° | 179.9° |
| N1 | C3 | C4 | H4 | 1.3° | 0.0° |
| C4 | C3 | N1 | O3 | 178.6° | 0.0° |
| C4 | C3 | N1 | O4 | 1.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N2 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C5 | N2 | C6 | 179.7° | 180.0° |
| C4 | C5 | N2 | O5 | 1.4° | 180.0° |
| C4 | C5 | N2 | O6 | 179.9° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | N2 | 0.3° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| C5 | N2 | O5 | O6 | 178.5° | 179.9° |
| N2 | C5 | C6 | H6 | 0.6° | 0.0° |
| C6 | C5 | N2 | O5 | 178.9° | 0.0° |
| C6 | C5 | N2 | O6 | 0.3° | 180.0° |
