9DA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.25Å | |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | HC9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 126.6° | 121.4° |
| N1 | C2 | N3 | 121.7° | 122.4° |
| N1 | C2 | HC2 | 120.8° | 118.8° |
| N1 | C6 | C5 | 111.2° | 118.6° |
| N1 | C6 | N6 | 118.5° | 120.7° |
| N3 | C2 | HC2 | 117.5° | 118.8° |
| C2 | N3 | C4 | 113.5° | 120.4° |
| N3 | C4 | C5 | 127.6° | 119.2° |
| N3 | C4 | C9 | 124.6° | 134.9° |
| C5 | C4 | C9 | 107.7° | 106.0° |
| C4 | C5 | C6 | 119.4° | 118.2° |
| C4 | C5 | N7 | 108.5° | 107.3° |
| C4 | C9 | C8 | 105.9° | 107.1° |
| C4 | C9 | HC9 | 127.5° | 126.5° |
| C6 | C5 | N7 | 132.2° | 134.6° |
| C5 | C6 | N6 | 130.2° | 120.7° |
| C5 | N7 | C8 | 106.8° | 109.8° |
| C5 | N7 | HN7 | 127.4° | 125.1° |
| C6 | N6 | HN61 | 109.0° | 120.1° |
| C6 | N6 | HN62 | 118.5° | 120.0° |
| HN61 | N6 | HN62 | 108.9° | 119.9° |
| C8 | N7 | HN7 | 125.8° | 125.1° |
| N7 | C8 | C9 | 111.1° | 109.9° |
| N7 | C8 | HC8 | 123.7° | 125.1° |
| C9 | C8 | HC8 | 125.2° | 125.0° |
| C8 | C9 | HC9 | 126.6° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | HC2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.2° |
| C2 | N1 | C6 | N6 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | HC2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.5° |
| N1 | C6 | C5 | N6 | 180.0° | 179.8° |
| N1 | C6 | C5 | N7 | 180.0° | 179.6° |
| N1 | C6 | N6 | HN61 | 54.8° | 179.7° |
| N1 | C6 | N6 | HN62 | 180.0° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.2° |
| C2 | N3 | C4 | C9 | 180.0° | 180.0° |
| HC2 | C2 | N3 | C4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C9 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 0.1° | 0.5° |
| N3 | C4 | C5 | N7 | 180.0° | 179.8° |
| N3 | C4 | C9 | C8 | 179.9° | 180.0° |
| N3 | C4 | C9 | HC9 | 0.0° | 0.0° |
| C4 | C5 | C6 | N7 | 179.9° | 179.2° |
| C4 | C5 | C6 | N6 | 180.0° | 179.8° |
| C4 | C5 | N7 | C8 | 0.1° | 0.4° |
| C4 | C5 | N7 | HN7 | 179.9° | 179.9° |
| C5 | C4 | C9 | C8 | 0.0° | 0.2° |
| C5 | C4 | C9 | HC9 | 180.0° | 179.8° |
| C9 | C4 | C5 | C6 | 180.0° | 179.7° |
| C9 | C4 | C5 | N7 | 0.0° | 0.3° |
| C4 | C9 | C8 | N7 | 0.1° | 0.0° |
| C4 | C9 | C8 | HC9 | 180.0° | 180.0° |
| C4 | C9 | C8 | HC8 | 180.0° | 179.9° |
| C5 | C6 | N6 | HN61 | 125.2° | 0.5° |
| C5 | C6 | N6 | HN62 | 0.0° | 179.8° |
| C6 | C5 | N7 | C8 | 180.0° | 179.6° |
| C6 | C5 | N7 | HN7 | 0.0° | 0.6° |
| N7 | C5 | C6 | N6 | 0.0° | 0.6° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.8° |
| C5 | N7 | C8 | C9 | 0.1° | 0.2° |
| C5 | N7 | C8 | HC8 | 180.0° | 179.8° |
| C6 | N6 | HN61 | HN62 | 130.7° | 179.7° |
| N7 | C8 | C9 | HC8 | 180.0° | 179.9° |
| N7 | C8 | C9 | HC9 | 180.0° | 180.0° |
| HN7 | N7 | C8 | C9 | 179.9° | 180.0° |
| HN7 | N7 | C8 | HC8 | 0.1° | 0.1° |
| HC8 | C8 | C9 | HC9 | 0.0° | 0.1° |
