DNF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.25Å | |
| C1 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | O21 | doub | 1.22Å | 1.20Å | |
| N2 | O22 | sing | 1.22Å | 1.20Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | N4 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| N4 | O41 | doub | 1.22Å | 1.22Å | |
| N4 | O42 | sing | 1.22Å | 1.24Å | |
| C5 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 125.1° | 120.1° |
| O1 | C1 | C6 | 120.0° | 120.1° |
| C1 | O1 | HO1 | 125.0° | 106.8° |
| C2 | C1 | C6 | 114.9° | 119.9° |
| C1 | C2 | N2 | 120.6° | 120.1° |
| C1 | C2 | C3 | 122.7° | 119.9° |
| C1 | C6 | C5 | 122.7° | 120.0° |
| C1 | C6 | H6 | 118.9° | 120.0° |
| N2 | C2 | C3 | 116.7° | 120.0° |
| C2 | N2 | O21 | 119.7° | 119.9° |
| C2 | N2 | O22 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| O21 | N2 | O22 | 119.3° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | N4 | 119.3° | 119.9° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| N4 | C4 | C5 | 120.0° | 120.0° |
| C4 | N4 | O41 | 119.3° | 120.0° |
| C4 | N4 | O42 | 118.0° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.1° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| O41 | N4 | O42 | 120.6° | 120.0° |
| C6 | C5 | H5 | 121.3° | 120.0° |
| C5 | C6 | H6 | 118.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.8° | 179.8° |
| O1 | C1 | C2 | N2 | 0.0° | 0.3° |
| O1 | C1 | C2 | C3 | 179.9° | 179.7° |
| O1 | C1 | C6 | C5 | 180.0° | 180.0° |
| O1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.3° |
| C1 | C2 | N2 | C3 | 179.9° | 179.4° |
| C1 | C2 | N2 | O21 | 49.4° | 0.6° |
| C1 | C2 | N2 | O22 | 119.9° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C6 | C1 | O1 | HO1 | 0.2° | 90.0° |
| C6 | C1 | C2 | N2 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | N2 | O21 | O22 | 169.4° | 179.9° |
| N2 | C2 | C3 | C4 | 180.0° | 180.0° |
| N2 | C2 | C3 | H3 | 0.0° | 0.3° |
| C3 | C2 | N2 | O21 | 130.5° | 180.0° |
| C3 | C2 | N2 | O22 | 60.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | N4 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C4 | N4 | C5 | 179.9° | 180.0° |
| C3 | C4 | N4 | O41 | 27.4° | 0.0° |
| C3 | C4 | N4 | O42 | 169.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | N4 | 0.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C4 | N4 | O41 | O42 | 163.0° | 179.9° |
| N4 | C4 | C5 | C6 | 179.7° | 180.0° |
| N4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C4 | N4 | O41 | 152.5° | 180.0° |
| C5 | C4 | N4 | O42 | 10.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
