9AY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.40Å | 1.35Å | |
| C4 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.40Å | 1.35Å | |
| C6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | C6 | 124.9° | 120.1° |
| N5 | C4 | C3 | 115.2° | 120.1° |
| C4 | N5 | H7 | 109.5° | 120.0° |
| C4 | N5 | H8 | 109.5° | 120.0° |
| C6 | C4 | C3 | 119.9° | 119.8° |
| C4 | C6 | N7 | 124.1° | 120.1° |
| C4 | C6 | C8 | 120.5° | 119.8° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| N7 | C6 | C8 | 115.4° | 120.1° |
| C6 | N7 | H9 | 109.5° | 120.0° |
| C6 | N7 | H10 | 109.5° | 120.0° |
| C6 | C8 | C9 | 118.7° | 120.0° |
| C6 | C8 | H1 | 120.7° | 120.0° |
| C3 | C2 | C9 | 120.9° | 120.2° |
| C3 | C2 | C1 | 118.4° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C8 | C9 | C2 | 120.7° | 120.2° |
| C9 | C8 | H1 | 120.7° | 120.0° |
| C8 | C9 | H2 | 119.6° | 119.9° |
| C9 | C2 | C1 | 120.7° | 119.9° |
| C2 | C9 | H2 | 119.6° | 119.9° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | N5 | H8 | 109.5° | 120.0° |
| H9 | N7 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | C6 | C3 | 179.7° | 180.0° |
| N5 | C4 | C6 | N7 | 0.0° | 0.0° |
| N5 | C4 | C6 | C8 | 179.7° | 180.0° |
| N5 | C4 | C3 | C2 | 179.8° | 179.7° |
| N5 | C4 | C3 | H3 | 0.2° | 0.3° |
| C4 | N5 | H7 | H8 | 120.0° | 180.0° |
| C4 | C6 | N7 | C8 | 179.7° | 180.0° |
| C6 | C4 | C3 | C2 | 0.4° | 0.3° |
| C4 | C6 | C8 | C9 | 0.5° | 0.0° |
| C4 | C6 | C8 | H1 | 179.5° | 179.7° |
| C6 | C4 | C3 | H3 | 179.6° | 179.7° |
| C6 | C4 | N5 | H7 | 180.0° | 0.0° |
| C6 | C4 | N5 | H8 | 60.0° | 180.0° |
| C4 | C6 | N7 | H9 | 180.0° | 180.0° |
| C4 | C6 | N7 | H10 | 60.0° | 0.1° |
| C3 | C4 | C6 | N7 | 179.7° | 180.0° |
| C3 | C4 | C6 | C8 | 0.6° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C4 | C3 | C2 | C9 | 0.3° | 0.6° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C3 | C4 | N5 | H7 | 0.3° | 180.0° |
| C3 | C4 | N5 | H8 | 120.3° | 0.0° |
| N7 | C6 | C8 | C9 | 179.7° | 180.0° |
| N7 | C6 | C8 | H1 | 0.3° | 0.3° |
| C6 | N7 | H9 | H10 | 120.0° | 179.9° |
| C6 | C8 | C9 | H1 | 180.0° | 179.7° |
| C6 | C8 | C9 | C2 | 0.4° | 0.3° |
| C6 | C8 | C9 | H2 | 179.6° | 179.8° |
| C8 | C6 | N7 | H9 | 0.3° | 0.0° |
| C8 | C6 | N7 | H10 | 120.3° | 179.9° |
| C3 | C2 | C9 | C8 | 0.3° | 0.6° |
| C3 | C2 | C9 | C1 | 179.3° | 179.4° |
| C3 | C2 | C9 | H2 | 179.7° | 179.5° |
| C3 | C2 | C1 | H4 | 89.6° | 89.4° |
| C3 | C2 | C1 | H5 | 150.3° | 30.6° |
| C3 | C2 | C1 | H6 | 30.3° | 150.6° |
| C8 | C9 | C2 | H2 | 180.0° | 179.9° |
| C8 | C9 | C2 | C1 | 179.6° | 180.0° |
| C2 | C9 | C8 | H1 | 179.6° | 180.0° |
| C9 | C2 | C3 | H3 | 179.7° | 180.0° |
| C9 | C2 | C1 | H4 | 89.7° | 90.0° |
| C9 | C2 | C1 | H5 | 30.4° | 150.0° |
| C9 | C2 | C1 | H6 | 150.4° | 30.1° |
| C1 | C2 | C9 | H2 | 0.4° | 0.1° |
| C1 | C2 | C3 | H3 | 0.4° | 0.6° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| H1 | C8 | C9 | H2 | 0.4° | 0.1° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
