URC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | O11 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | O13 | doub | 1.22Å | 1.22Å | |
| N3 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.37Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.30Å | Aromatic |
| C5 | N7 | sing | 1.40Å | 1.30Å | Aromatic |
| N9 | C8 | sing | 1.35Å | 1.31Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| N7 | C8 | sing | 1.35Å | 1.31Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | O24 | doub | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.5° | 120.6° |
| C2 | N1 | HN1 | 118.9° | 119.7° |
| N1 | C2 | N3 | 121.1° | 121.3° |
| N1 | C2 | O11 | 119.5° | 119.3° |
| C6 | N1 | HN1 | 118.7° | 119.7° |
| N1 | C6 | C5 | 116.0° | 119.3° |
| N1 | C6 | O13 | 124.2° | 120.3° |
| N3 | C2 | O11 | 119.4° | 119.4° |
| C2 | N3 | C4 | 120.6° | 120.2° |
| C2 | N3 | HN3 | 119.9° | 119.9° |
| C5 | C6 | O13 | 119.8° | 120.4° |
| C6 | C5 | C4 | 118.0° | 119.3° |
| C6 | C5 | N7 | 134.6° | 133.5° |
| C4 | N3 | HN3 | 119.5° | 119.9° |
| N3 | C4 | C5 | 121.8° | 119.4° |
| N3 | C4 | N9 | 132.6° | 133.1° |
| C5 | C4 | N9 | 105.6° | 107.5° |
| C4 | C5 | N7 | 107.4° | 107.2° |
| C4 | N9 | C8 | 111.2° | 108.8° |
| C4 | N9 | HN9 | 111.6° | 125.6° |
| C5 | N7 | C8 | 110.1° | 107.6° |
| C5 | N7 | HN7 | 124.5° | 126.2° |
| C8 | N9 | HN9 | 111.6° | 125.6° |
| N9 | C8 | N7 | 105.6° | 108.9° |
| N9 | C8 | O24 | 127.1° | 125.5° |
| C8 | N7 | HN7 | 125.3° | 126.2° |
| N7 | C8 | O24 | 127.3° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | N3 | O11 | 179.8° | 179.7° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | O13 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.5° |
| N1 | C2 | N3 | HN3 | 179.9° | 179.9° |
| C6 | N1 | C2 | N3 | 0.1° | 0.3° |
| C6 | N1 | C2 | O11 | 179.8° | 180.0° |
| N1 | C6 | C5 | O13 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | N7 | 179.7° | 180.0° |
| HN1 | N1 | C2 | N3 | 179.9° | 179.7° |
| HN1 | N1 | C2 | O11 | 0.2° | 0.0° |
| HN1 | N1 | C6 | C5 | 180.0° | 180.0° |
| HN1 | N1 | C6 | O13 | 0.1° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.6° |
| C2 | N3 | C4 | C5 | 0.2° | 0.4° |
| C2 | N3 | C4 | N9 | 179.9° | 179.8° |
| O11 | C2 | N3 | C4 | 179.7° | 179.8° |
| O11 | C2 | N3 | HN3 | 0.3° | 0.2° |
| C6 | C5 | C4 | N3 | 0.2° | 0.2° |
| C6 | C5 | C4 | N7 | 179.7° | 180.0° |
| C6 | C5 | C4 | N9 | 179.9° | 180.0° |
| C6 | C5 | N7 | C8 | 179.7° | 180.0° |
| C6 | C5 | N7 | HN7 | 0.3° | 0.0° |
| O13 | C6 | C5 | C4 | 179.8° | 180.0° |
| O13 | C6 | C5 | N7 | 0.2° | 0.0° |
| N3 | C4 | C5 | N9 | 180.0° | 179.8° |
| N3 | C4 | C5 | N7 | 179.9° | 179.8° |
| N3 | C4 | N9 | C8 | 179.9° | 179.8° |
| N3 | C4 | N9 | HN9 | 54.6° | 0.2° |
| HN3 | N3 | C4 | C5 | 179.8° | 180.0° |
| HN3 | N3 | C4 | N9 | 0.1° | 0.3° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | HN9 | 125.4° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C4 | C5 | N7 | HN7 | 179.9° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | HN9 | 125.3° | 180.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | O24 | 179.8° | 180.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C5 | N7 | C8 | O24 | 179.9° | 180.0° |
| N9 | C8 | N7 | O24 | 180.0° | 180.0° |
| N9 | C8 | N7 | HN7 | 180.0° | 180.0° |
| HN9 | N9 | C8 | N7 | 125.4° | 180.0° |
| HN9 | N9 | C8 | O24 | 54.6° | 0.0° |
| HN7 | N7 | C8 | O24 | 0.1° | 0.0° |
