2ZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C7 | sing | 1.38Å | 1.33Å | |
| N9 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| N9 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.34Å | |
| C7 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N6 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | CL5 | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C7 | N9 | 120.0° | 119.1° |
| N8 | C7 | N6 | 119.5° | 119.2° |
| C7 | N8 | H4 | 109.5° | 119.9° |
| C7 | N8 | H5 | 109.5° | 120.0° |
| C7 | N9 | C2 | 121.6° | 120.6° |
| N9 | C7 | N6 | 120.5° | 121.7° |
| N9 | C2 | N1 | 120.1° | 120.5° |
| N9 | C2 | C3 | 119.5° | 119.0° |
| N1 | C2 | C3 | 120.4° | 120.5° |
| C2 | N1 | H1 | 109.5° | 119.9° |
| C2 | N1 | H2 | 109.4° | 120.0° |
| C7 | N6 | C4 | 119.5° | 120.9° |
| C2 | C3 | C4 | 117.2° | 118.5° |
| C2 | C3 | H3 | 121.4° | 120.8° |
| N6 | C4 | C3 | 121.7° | 119.3° |
| N6 | C4 | CL5 | 118.5° | 120.4° |
| C3 | C4 | CL5 | 119.8° | 120.3° |
| C4 | C3 | H3 | 121.4° | 120.7° |
| H1 | N1 | H2 | 109.5° | 120.1° |
| H4 | N8 | H5 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C7 | N9 | N6 | 179.6° | 179.7° |
| N8 | C7 | N9 | C2 | 179.4° | 179.7° |
| N8 | C7 | N6 | C4 | 179.6° | 180.0° |
| C7 | N8 | H4 | H5 | 120.0° | 179.9° |
| C7 | N9 | C2 | N1 | 179.6° | 179.7° |
| C7 | N9 | C2 | C3 | 0.8° | 0.5° |
| N9 | C7 | N6 | C4 | 0.8° | 0.3° |
| N9 | C7 | N8 | H4 | 0.0° | 179.7° |
| N9 | C7 | N8 | H5 | 120.0° | 0.2° |
| N9 | C2 | N1 | C3 | 178.7° | 179.8° |
| C2 | N9 | C7 | N6 | 0.2° | 0.5° |
| N9 | C2 | C3 | C4 | 0.5° | 0.2° |
| N9 | C2 | N1 | H1 | 0.0° | 179.7° |
| N9 | C2 | N1 | H2 | 120.0° | 0.5° |
| N9 | C2 | C3 | H3 | 179.5° | 179.8° |
| N1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C2 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C2 | C3 | H3 | 0.8° | 0.0° |
| C7 | N6 | C4 | C3 | 1.1° | 0.0° |
| C7 | N6 | C4 | CL5 | 179.6° | 180.0° |
| N6 | C7 | N8 | H4 | 179.6° | 0.1° |
| N6 | C7 | N8 | H5 | 59.6° | 180.0° |
| C2 | C3 | C4 | N6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL5 | 178.9° | 180.0° |
| C3 | C2 | N1 | H1 | 178.7° | 0.1° |
| C3 | C2 | N1 | H2 | 58.7° | 179.7° |
| N6 | C4 | C3 | CL5 | 178.4° | 180.0° |
| N6 | C4 | C3 | H3 | 179.5° | 180.0° |
| CL5 | C4 | C3 | H3 | 1.1° | 0.0° |
