DNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.32Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N3 | sing | 1.48Å | 1.39Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| N3 | O31 | doub | 1.22Å | 1.12Å | |
| N3 | O32 | sing | 1.22Å | 1.32Å | |
| C4 | N4 | sing | 1.48Å | 1.45Å | |
| C4 | C5 | sing | 1.38Å | 1.31Å | Aromatic |
| N4 | O41 | doub | 1.22Å | 1.16Å | |
| N4 | O42 | sing | 1.22Å | 1.28Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.5° | 119.9° |
| C2 | C1 | O1 | 125.7° | 120.0° |
| C1 | C2 | C3 | 114.5° | 119.9° |
| C1 | C2 | H2 | 122.7° | 120.0° |
| C6 | C1 | O1 | 116.6° | 120.0° |
| C1 | C6 | C5 | 130.4° | 119.9° |
| C1 | C6 | H6 | 114.8° | 120.1° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C3 | N3 | 119.6° | 119.9° |
| C2 | C3 | C4 | 124.2° | 120.1° |
| C3 | C2 | H2 | 122.7° | 120.0° |
| N3 | C3 | C4 | 114.8° | 120.0° |
| C3 | N3 | O31 | 119.7° | 120.0° |
| C3 | N3 | O32 | 121.8° | 120.0° |
| C3 | C4 | N4 | 121.7° | 119.9° |
| C3 | C4 | C5 | 117.9° | 120.1° |
| O31 | N3 | O32 | 103.3° | 120.0° |
| N4 | C4 | C5 | 120.2° | 120.0° |
| C4 | N4 | O41 | 119.6° | 120.0° |
| C4 | N4 | O42 | 114.7° | 120.0° |
| C4 | C5 | C6 | 115.1° | 120.1° |
| C4 | C5 | H5 | 122.4° | 120.0° |
| O41 | N4 | O42 | 125.5° | 120.0° |
| C6 | C5 | H5 | 122.4° | 119.9° |
| C5 | C6 | H6 | 114.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 174.5° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N3 | 164.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 8.3° | 0.0° |
| C2 | C1 | C6 | H6 | 171.7° | 179.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 5.2° | 0.0° |
| C1 | C6 | C5 | C4 | 5.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 174.8° | 179.9° |
| C1 | C6 | C5 | H5 | 175.0° | 179.9° |
| C6 | C1 | O1 | HO1 | 6.0° | 90.3° |
| O1 | C1 | C2 | C3 | 179.1° | 179.7° |
| O1 | C1 | C6 | C5 | 177.2° | 179.7° |
| O1 | C1 | C2 | H2 | 0.8° | 0.4° |
| O1 | C1 | C6 | H6 | 2.8° | 0.2° |
| C2 | C3 | N3 | C4 | 166.6° | 180.0° |
| C2 | C3 | N3 | O31 | 22.9° | 51.5° |
| C2 | C3 | N3 | O32 | 154.5° | 128.6° |
| C2 | C3 | C4 | N4 | 177.2° | 180.0° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | N3 | O31 | O32 | 139.2° | 179.9° |
| N3 | C3 | C4 | N4 | 17.0° | 0.0° |
| N3 | C3 | C4 | C5 | 168.5° | 180.0° |
| N3 | C3 | C2 | H2 | 15.2° | 0.1° |
| C4 | C3 | N3 | O31 | 143.7° | 128.5° |
| C4 | C3 | N3 | O32 | 12.1° | 51.5° |
| C3 | C4 | N4 | C5 | 174.4° | 180.0° |
| C3 | C4 | N4 | O41 | 144.9° | 173.1° |
| C3 | C4 | N4 | O42 | 39.8° | 6.8° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| C4 | N4 | O41 | O42 | 174.7° | 180.0° |
| N4 | C4 | C5 | C6 | 175.3° | 180.0° |
| N4 | C4 | C5 | H5 | 4.7° | 0.0° |
| C5 | C4 | N4 | O41 | 40.7° | 6.9° |
| C5 | C4 | N4 | O42 | 134.6° | 173.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 175.0° | 179.9° |
| H5 | C5 | C6 | H6 | 5.0° | 0.1° |
