9DG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.41Å | 1.42Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.27Å | |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C2 | sing | 1.36Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N2 | sing | 1.37Å | 1.38Å | |
| C2 | N3 | doub | 1.31Å | 1.29Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C4 | 106.7° | 107.8° |
| C8 | C9 | H9 | 124.5° | 126.1° |
| C9 | C8 | N7 | 110.8° | 109.5° |
| C9 | C8 | H8 | 124.9° | 125.2° |
| C4 | C9 | H9 | 128.8° | 126.1° |
| C9 | C4 | C5 | 105.5° | 106.6° |
| C9 | C4 | N3 | 129.0° | 133.8° |
| N7 | C8 | H8 | 124.3° | 125.3° |
| C8 | N7 | C5 | 107.3° | 108.7° |
| C8 | N7 | HN7 | 125.5° | 125.6° |
| C5 | N7 | HN7 | 127.2° | 125.7° |
| N7 | C5 | C6 | 130.9° | 134.0° |
| N7 | C5 | C4 | 109.5° | 107.3° |
| C6 | C5 | C4 | 119.6° | 118.7° |
| C5 | C6 | O6 | 128.5° | 120.7° |
| C5 | C6 | N1 | 113.1° | 118.5° |
| C5 | C4 | N3 | 125.2° | 119.5° |
| O6 | C6 | N1 | 118.4° | 120.8° |
| C6 | N1 | C2 | 122.3° | 120.4° |
| C6 | N1 | HN1 | 119.8° | 119.7° |
| C2 | N1 | HN1 | 118.0° | 119.8° |
| N1 | C2 | N2 | 112.5° | 119.1° |
| N1 | C2 | N3 | 127.3° | 121.9° |
| N2 | C2 | N3 | 120.2° | 119.0° |
| C2 | N2 | HN21 | 112.5° | 120.0° |
| C2 | N2 | HN22 | 111.1° | 120.0° |
| C2 | N3 | C4 | 112.4° | 120.9° |
| HN21 | N2 | HN22 | 111.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C4 | H9 | 180.0° | 180.0° |
| C9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C9 | C8 | N7 | C5 | 0.1° | 0.0° |
| C9 | C8 | N7 | HN7 | 179.9° | 180.0° |
| C8 | C9 | C4 | C5 | 3.9° | 0.0° |
| C8 | C9 | C4 | N3 | 178.1° | 180.0° |
| C4 | C9 | C8 | N7 | 2.5° | 0.0° |
| C4 | C9 | C8 | H8 | 177.5° | 180.0° |
| C9 | C4 | C5 | N7 | 3.9° | 0.0° |
| C9 | C4 | C5 | C6 | 175.3° | 180.0° |
| C9 | C4 | C5 | N3 | 174.5° | 180.0° |
| C9 | C4 | N3 | C2 | 172.0° | 180.0° |
| H9 | C9 | C8 | N7 | 177.5° | 180.0° |
| H9 | C9 | C8 | H8 | 2.5° | 0.0° |
| H9 | C9 | C4 | C5 | 176.1° | 180.0° |
| H9 | C9 | C4 | N3 | 1.8° | 0.0° |
| C8 | N7 | C5 | HN7 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 176.6° | 179.9° |
| C8 | N7 | C5 | C4 | 2.5° | 0.0° |
| H8 | C8 | N7 | C5 | 179.9° | 180.0° |
| H8 | C8 | N7 | HN7 | 0.1° | 0.0° |
| N7 | C5 | C6 | C4 | 179.1° | 179.9° |
| N7 | C5 | C6 | O6 | 1.1° | 0.1° |
| N7 | C5 | C6 | N1 | 179.0° | 179.8° |
| N7 | C5 | C4 | N3 | 178.5° | 180.0° |
| HN7 | N7 | C5 | C6 | 3.4° | 0.1° |
| HN7 | N7 | C5 | C4 | 177.5° | 180.0° |
| C5 | C6 | O6 | N1 | 179.8° | 179.7° |
| C5 | C6 | N1 | C2 | 2.7° | 0.5° |
| C5 | C6 | N1 | HN1 | 177.3° | 180.0° |
| C6 | C5 | C4 | N3 | 0.8° | 0.0° |
| C4 | C5 | C6 | O6 | 179.8° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.3° |
| C5 | C4 | N3 | C2 | 1.2° | 0.0° |
| O6 | C6 | N1 | C2 | 177.5° | 179.8° |
| O6 | C6 | N1 | HN1 | 2.6° | 0.2° |
| C6 | N1 | C2 | HN1 | 180.0° | 179.6° |
| C6 | N1 | C2 | N2 | 178.1° | 179.7° |
| C6 | N1 | C2 | N3 | 5.4° | 0.4° |
| N1 | C2 | N2 | N3 | 176.7° | 179.9° |
| N1 | C2 | N2 | HN21 | 180.0° | 179.7° |
| N1 | C2 | N2 | HN22 | 54.7° | 0.4° |
| N1 | C2 | N3 | C4 | 4.3° | 0.2° |
| HN1 | N1 | C2 | N2 | 1.9° | 0.1° |
| HN1 | N1 | C2 | N3 | 174.5° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.3° | 179.8° |
| N2 | C2 | N3 | C4 | 179.5° | 180.0° |
| N3 | C2 | N2 | HN21 | 3.3° | 0.1° |
| N3 | C2 | N2 | HN22 | 122.0° | 179.7° |
