GUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C8 | N7 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C2 | sing | 1.36Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.33Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 105.3° | 107.5° |
| C8 | N9 | HN9 | 127.1° | 126.2° |
| N9 | C8 | N7 | 113.3° | 109.8° |
| N9 | C8 | H8 | 125.4° | 125.1° |
| C4 | N9 | HN9 | 127.5° | 126.2° |
| N9 | C4 | C5 | 106.8° | 106.1° |
| N9 | C4 | N3 | 125.0° | 134.2° |
| N7 | C8 | H8 | 121.3° | 125.1° |
| C8 | N7 | C5 | 105.2° | 109.3° |
| N7 | C5 | C6 | 129.8° | 134.1° |
| N7 | C5 | C4 | 109.4° | 107.3° |
| C6 | C5 | C4 | 120.7° | 118.6° |
| C5 | C6 | O6 | 128.9° | 120.8° |
| C5 | C6 | N1 | 110.2° | 118.3° |
| C5 | C4 | N3 | 128.1° | 119.7° |
| O6 | C6 | N1 | 120.8° | 120.8° |
| C6 | N1 | C2 | 125.4° | 120.4° |
| C6 | N1 | HN1 | 117.2° | 119.8° |
| C2 | N1 | HN1 | 117.4° | 119.8° |
| N1 | C2 | N2 | 117.3° | 119.1° |
| N1 | C2 | N3 | 124.0° | 121.9° |
| N2 | C2 | N3 | 118.6° | 119.1° |
| C2 | N2 | HN21 | 117.4° | 120.0° |
| C2 | N2 | HN22 | 109.3° | 120.0° |
| C2 | N3 | C4 | 111.6° | 121.1° |
| HN21 | N2 | HN22 | 109.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | HN9 | 180.0° | 179.9° |
| N9 | C8 | N7 | H8 | 179.9° | 180.0° |
| N9 | C8 | N7 | C5 | 0.6° | 0.0° |
| C8 | N9 | C4 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | N3 | 177.6° | 180.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.9° | 0.0° |
| N9 | C4 | C5 | C6 | 175.7° | 180.0° |
| N9 | C4 | C5 | N3 | 176.9° | 180.0° |
| N9 | C4 | N3 | C2 | 175.4° | 180.0° |
| HN9 | N9 | C8 | N7 | 179.9° | 179.9° |
| HN9 | N9 | C8 | H8 | 0.0° | 0.1° |
| HN9 | N9 | C4 | C5 | 179.5° | 179.9° |
| HN9 | N9 | C4 | N3 | 2.5° | 0.1° |
| C8 | N7 | C5 | C6 | 175.3° | 179.9° |
| C8 | N7 | C5 | C4 | 0.9° | 0.0° |
| H8 | C8 | N7 | C5 | 179.5° | 180.0° |
| N7 | C5 | C6 | C4 | 175.8° | 179.9° |
| N7 | C5 | C6 | O6 | 1.8° | 0.1° |
| N7 | C5 | C6 | N1 | 177.1° | 179.8° |
| N7 | C5 | C4 | N3 | 177.8° | 180.0° |
| C5 | C6 | O6 | N1 | 178.8° | 179.7° |
| C5 | C6 | N1 | C2 | 1.4° | 0.5° |
| C5 | C6 | N1 | HN1 | 178.5° | 180.0° |
| C6 | C5 | C4 | N3 | 1.2° | 0.0° |
| C4 | C5 | C6 | O6 | 177.7° | 180.0° |
| C4 | C5 | C6 | N1 | 1.3° | 0.3° |
| C5 | C4 | N3 | C2 | 0.9° | 0.0° |
| O6 | C6 | N1 | C2 | 177.6° | 179.8° |
| O6 | C6 | N1 | HN1 | 2.5° | 0.2° |
| C6 | N1 | C2 | HN1 | 179.9° | 179.6° |
| C6 | N1 | C2 | N2 | 177.2° | 179.7° |
| C6 | N1 | C2 | N3 | 1.4° | 0.4° |
| N1 | C2 | N2 | N3 | 178.7° | 179.9° |
| N1 | C2 | N2 | HN21 | 180.0° | 179.7° |
| N1 | C2 | N2 | HN22 | 54.8° | 0.4° |
| N1 | C2 | N3 | C4 | 1.0° | 0.2° |
| HN1 | N1 | C2 | N2 | 2.9° | 0.1° |
| HN1 | N1 | C2 | N3 | 178.5° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.2° | 179.8° |
| N2 | C2 | N3 | C4 | 177.6° | 180.0° |
| N3 | C2 | N2 | HN21 | 1.3° | 0.1° |
| N3 | C2 | N2 | HN22 | 126.5° | 179.7° |
