URN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.22Å | 1.22Å | |
| C4 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.50Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.41Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C5 | N5 | sing | 1.41Å | 1.41Å | |
| C5 | C6 | doub | 1.37Å | 1.50Å | Aromatic |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| C6 | N6 | sing | 1.38Å | 1.36Å | |
| C6 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.27Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | N3 | 121.6° | 120.2° |
| O4 | C4 | C5 | 114.7° | 120.2° |
| N3 | C4 | C5 | 123.7° | 119.5° |
| C4 | N3 | C2 | 118.7° | 120.6° |
| C4 | N3 | HN3 | 120.0° | 119.7° |
| C4 | C5 | N5 | 123.1° | 120.5° |
| C4 | C5 | C6 | 114.1° | 119.0° |
| C2 | N3 | HN3 | 121.3° | 119.7° |
| N3 | C2 | N1 | 120.3° | 121.0° |
| N3 | C2 | O2 | 124.2° | 119.5° |
| N5 | C5 | C6 | 122.8° | 120.5° |
| C5 | N5 | HN51 | 107.4° | 120.0° |
| C5 | N5 | HN52 | 123.1° | 120.0° |
| C5 | C6 | N6 | 120.8° | 120.3° |
| C5 | C6 | N1 | 118.6° | 119.4° |
| HN51 | N5 | HN52 | 107.3° | 120.0° |
| N6 | C6 | N1 | 120.6° | 120.3° |
| C6 | N6 | HN61 | 108.1° | 120.0° |
| C6 | N6 | HN62 | 120.9° | 120.0° |
| C6 | N1 | C2 | 124.7° | 120.4° |
| C6 | N1 | HN1 | 117.2° | 119.8° |
| HN61 | N6 | HN62 | 108.1° | 120.0° |
| C2 | N1 | HN1 | 118.1° | 119.8° |
| N1 | C2 | O2 | 115.5° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | N3 | C5 | 179.5° | 180.0° |
| O4 | C4 | N3 | C2 | 178.5° | 179.9° |
| O4 | C4 | N3 | HN3 | 1.5° | 0.0° |
| O4 | C4 | C5 | N5 | 0.1° | 0.0° |
| O4 | C4 | C5 | C6 | 177.6° | 179.9° |
| C4 | N3 | C2 | HN3 | 180.0° | 180.0° |
| N3 | C4 | C5 | N5 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 2.8° | 0.1° |
| C4 | N3 | C2 | N1 | 0.2° | 0.2° |
| C4 | N3 | C2 | O2 | 178.0° | 180.0° |
| C5 | C4 | N3 | C2 | 1.9° | 0.1° |
| C5 | C4 | N3 | HN3 | 178.1° | 180.0° |
| C4 | C5 | N5 | C6 | 177.4° | 179.9° |
| C4 | C5 | N5 | HN51 | 54.8° | 180.0° |
| C4 | C5 | N5 | HN52 | 180.0° | 0.0° |
| C4 | C5 | C6 | N6 | 179.4° | 180.0° |
| C4 | C5 | C6 | N1 | 1.6° | 0.2° |
| N3 | C2 | N1 | C6 | 1.3° | 0.5° |
| N3 | C2 | N1 | O2 | 178.0° | 179.8° |
| N3 | C2 | N1 | HN1 | 178.7° | 180.0° |
| HN3 | N3 | C2 | N1 | 179.8° | 179.8° |
| HN3 | N3 | C2 | O2 | 2.0° | 0.0° |
| C5 | N5 | HN51 | HN52 | 134.2° | 180.0° |
| N5 | C5 | C6 | N6 | 1.8° | 0.0° |
| N5 | C5 | C6 | N1 | 179.2° | 179.7° |
| C6 | C5 | N5 | HN51 | 127.9° | 0.0° |
| C6 | C5 | N5 | HN52 | 2.7° | 179.9° |
| C5 | C6 | N6 | N1 | 179.0° | 179.8° |
| C5 | C6 | N6 | HN61 | 54.7° | 0.1° |
| C5 | C6 | N6 | HN62 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 0.3° | 0.5° |
| C5 | C6 | N1 | HN1 | 179.7° | 180.0° |
| C6 | N6 | HN61 | HN62 | 132.5° | 179.8° |
| N6 | C6 | N1 | C2 | 178.7° | 179.8° |
| N6 | C6 | N1 | HN1 | 1.3° | 0.2° |
| N1 | C6 | N6 | HN61 | 124.2° | 179.7° |
| N1 | C6 | N6 | HN62 | 1.0° | 0.5° |
| C6 | N1 | C2 | HN1 | 180.0° | 179.5° |
| C6 | N1 | C2 | O2 | 179.3° | 179.8° |
| HN1 | N1 | C2 | O2 | 0.7° | 0.2° |
