UNC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OD2 | N4 | doub | 1.22Å | 1.23Å | |
| N4 | OD1 | sing | 1.22Å | 1.25Å | |
| N4 | C4 | sing | 1.48Å | 1.40Å | |
| C4 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.45Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | N5 | sing | 1.41Å | 1.30Å | |
| C5 | C6 | sing | 1.42Å | 1.46Å | Aromatic |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| C6 | O6 | doub | 1.22Å | 1.24Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OD2 | N4 | OD1 | 123.2° | 120.0° |
| OD2 | N4 | C4 | 117.5° | 120.0° |
| OD1 | N4 | C4 | 119.1° | 120.1° |
| N4 | C4 | N3 | 124.9° | 120.2° |
| N4 | C4 | C5 | 114.0° | 120.2° |
| N3 | C4 | C5 | 121.0° | 119.6° |
| C4 | N3 | C2 | 117.6° | 120.6° |
| C4 | N3 | HN3 | 109.3° | 119.7° |
| C4 | C5 | N5 | 120.8° | 120.5° |
| C4 | C5 | C6 | 118.5° | 119.0° |
| C2 | N3 | HN3 | 109.3° | 119.7° |
| N3 | C2 | O2 | 119.6° | 119.5° |
| N3 | C2 | N1 | 123.3° | 121.0° |
| O2 | C2 | N1 | 117.1° | 119.5° |
| C2 | N1 | C6 | 122.4° | 120.4° |
| C2 | N1 | HN1 | 119.5° | 119.8° |
| N5 | C5 | C6 | 120.7° | 120.5° |
| C5 | N5 | HN51 | 108.2° | 120.0° |
| C5 | N5 | HN52 | 120.8° | 120.0° |
| C5 | C6 | O6 | 118.0° | 120.3° |
| C5 | C6 | N1 | 117.2° | 119.4° |
| HN51 | N5 | HN52 | 108.2° | 120.0° |
| O6 | C6 | N1 | 124.8° | 120.3° |
| C6 | N1 | HN1 | 118.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OD2 | N4 | OD1 | C4 | 175.3° | 180.0° |
| OD2 | N4 | C4 | N3 | 3.0° | 5.7° |
| OD2 | N4 | C4 | C5 | 175.2° | 174.3° |
| OD1 | N4 | C4 | N3 | 178.5° | 174.4° |
| OD1 | N4 | C4 | C5 | 0.3° | 5.7° |
| N4 | C4 | N3 | C5 | 178.0° | 180.0° |
| N4 | C4 | N3 | C2 | 179.2° | 179.9° |
| N4 | C4 | N3 | HN3 | 53.9° | 0.0° |
| N4 | C4 | C5 | N5 | 1.6° | 0.0° |
| N4 | C4 | C5 | C6 | 179.2° | 179.7° |
| C4 | N3 | C2 | HN3 | 125.3° | 179.9° |
| C4 | N3 | C2 | O2 | 178.7° | 180.0° |
| C4 | N3 | C2 | N1 | 1.1° | 0.1° |
| N3 | C4 | C5 | N5 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C5 | C4 | N3 | C2 | 1.1° | 0.0° |
| C5 | C4 | N3 | HN3 | 124.1° | 180.0° |
| C4 | C5 | N5 | C6 | 179.2° | 179.7° |
| C4 | C5 | N5 | HN51 | 54.7° | 5.5° |
| C4 | C5 | N5 | HN52 | 180.0° | 174.3° |
| C4 | C5 | C6 | O6 | 178.5° | 180.0° |
| C4 | C5 | C6 | N1 | 0.7° | 0.6° |
| N3 | C2 | O2 | N1 | 179.9° | 180.0° |
| N3 | C2 | N1 | C6 | 0.9° | 0.2° |
| N3 | C2 | N1 | HN1 | 179.0° | 180.0° |
| HN3 | N3 | C2 | O2 | 56.0° | 0.0° |
| HN3 | N3 | C2 | N1 | 124.1° | 180.0° |
| O2 | C2 | N1 | C6 | 178.9° | 179.7° |
| O2 | C2 | N1 | HN1 | 1.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.5° |
| C2 | N1 | C6 | O6 | 178.3° | 179.9° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.8° |
| C5 | N5 | HN51 | HN52 | 132.4° | 179.8° |
| N5 | C5 | C6 | O6 | 2.3° | 0.3° |
| N5 | C5 | C6 | N1 | 179.9° | 179.7° |
| C6 | C5 | N5 | HN51 | 124.4° | 174.2° |
| C6 | C5 | N5 | HN52 | 0.8° | 6.0° |
| C5 | C6 | O6 | N1 | 177.6° | 179.4° |
| C5 | C6 | N1 | HN1 | 179.3° | 179.7° |
| O6 | C6 | N1 | HN1 | 1.6° | 0.3° |
