ANG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C4 | N3 | sing | 1.34Å | 1.35Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.33Å | |
| C2 | N2 | sing | 1.37Å | 1.35Å | |
| C2 | N1 | sing | 1.36Å | 1.37Å | |
| N2 | H21 | sing | 0.97Å | 1.02Å | |
| N2 | H22 | sing | 0.97Å | 1.02Å | |
| N1 | C6 | sing | 1.35Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.41Å | 1.41Å | |
| C5 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.30Å | Aromatic |
| C8 | N8 | sing | 1.38Å | 1.34Å | |
| N8 | H81 | sing | 0.97Å | 1.02Å | |
| N8 | H82 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N9 | C8 | 106.2° | 107.5° |
| C4 | N9 | H9 | 126.8° | 126.2° |
| N9 | C4 | N3 | 126.0° | 134.1° |
| N9 | C4 | C5 | 105.3° | 106.2° |
| C8 | N9 | H9 | 127.0° | 126.2° |
| N9 | C8 | N7 | 113.6° | 109.6° |
| N9 | C8 | N8 | 123.6° | 125.2° |
| N3 | C4 | C5 | 128.6° | 119.7° |
| C4 | N3 | C2 | 111.7° | 121.1° |
| C4 | C5 | C6 | 118.8° | 118.6° |
| C4 | C5 | N7 | 110.8° | 107.4° |
| N3 | C2 | N2 | 120.2° | 119.1° |
| N3 | C2 | N1 | 123.9° | 121.9° |
| N2 | C2 | N1 | 115.9° | 119.1° |
| C2 | N2 | H21 | 108.4° | 120.0° |
| C2 | N2 | H22 | 120.2° | 120.0° |
| C2 | N1 | C6 | 125.2° | 120.3° |
| C2 | N1 | H1 | 116.8° | 119.9° |
| H21 | N2 | H22 | 108.4° | 120.0° |
| C6 | N1 | H1 | 118.0° | 119.9° |
| N1 | C6 | O6 | 119.7° | 120.8° |
| N1 | C6 | C5 | 111.7° | 118.4° |
| O6 | C6 | C5 | 128.7° | 120.9° |
| C6 | C5 | N7 | 130.3° | 134.0° |
| C5 | N7 | C8 | 104.1° | 109.3° |
| N7 | C8 | N8 | 122.9° | 125.2° |
| C8 | N8 | H81 | 107.2° | 120.0° |
| C8 | N8 | H82 | 123.5° | 120.0° |
| H81 | N8 | H82 | 107.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N9 | C8 | H9 | 180.0° | 180.0° |
| N9 | C4 | N3 | C5 | 179.6° | 180.0° |
| N9 | C4 | N3 | C2 | 179.4° | 180.0° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | N8 | 179.3° | 180.0° |
| C8 | N9 | C4 | N3 | 179.5° | 180.0° |
| C8 | N9 | C4 | C5 | 0.1° | 0.0° |
| N9 | C8 | N7 | C5 | 0.5° | 0.0° |
| N9 | C8 | N7 | N8 | 179.7° | 180.0° |
| N9 | C8 | N8 | H81 | 54.7° | 180.0° |
| N9 | C8 | N8 | H82 | 180.0° | 0.1° |
| H9 | N9 | C4 | N3 | 0.5° | 0.0° |
| H9 | N9 | C4 | C5 | 179.9° | 180.0° |
| H9 | N9 | C8 | N7 | 179.6° | 180.0° |
| H9 | N9 | C8 | N8 | 0.7° | 0.0° |
| C4 | N3 | C2 | N2 | 179.7° | 180.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.2° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.2° |
| C4 | C5 | C6 | O6 | 179.9° | 179.9° |
| C4 | C5 | C6 | N7 | 179.6° | 180.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| N3 | C2 | N2 | N1 | 179.8° | 179.9° |
| N3 | C2 | N2 | H21 | 54.7° | 0.1° |
| N3 | C2 | N2 | H22 | 180.0° | 179.7° |
| N3 | C2 | N1 | C6 | 0.0° | 0.4° |
| N3 | C2 | N1 | H1 | 180.0° | 180.0° |
| C2 | N2 | H21 | H22 | 132.0° | 179.8° |
| N2 | C2 | N1 | C6 | 179.8° | 179.8° |
| N2 | C2 | N1 | H1 | 0.2° | 0.1° |
| N1 | C2 | N2 | H21 | 125.1° | 179.7° |
| N1 | C2 | N2 | H22 | 0.2° | 0.4° |
| C2 | N1 | C6 | H1 | 180.0° | 179.6° |
| C2 | N1 | C6 | O6 | 180.0° | 179.8° |
| C2 | N1 | C6 | C5 | 0.1° | 0.4° |
| N1 | C6 | O6 | C5 | 179.9° | 179.9° |
| N1 | C6 | C5 | N7 | 179.6° | 179.8° |
| H1 | N1 | C6 | O6 | 0.0° | 0.1° |
| H1 | N1 | C6 | C5 | 179.9° | 180.0° |
| O6 | C6 | C5 | N7 | 0.3° | 0.1° |
| C6 | C5 | N7 | C8 | 179.2° | 180.0° |
| C5 | N7 | C8 | N8 | 179.2° | 180.0° |
| N7 | C8 | N8 | H81 | 125.6° | 0.0° |
| N7 | C8 | N8 | H82 | 0.3° | 179.9° |
| C8 | N8 | H81 | H82 | 134.6° | 179.9° |
