2ZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.35Å | |
| C8 | N9 | sing | 1.35Å | 1.36Å | |
| N9 | O10 | sing | 1.22Å | 1.23Å | |
| N9 | O11 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | N5 | 120.2° | 120.9° |
| C4 | C3 | C2 | 119.4° | 119.3° |
| C4 | C3 | H4 | 120.3° | 120.4° |
| C3 | C4 | H5 | 119.9° | 119.5° |
| C4 | N5 | C6 | 122.1° | 121.6° |
| N5 | C4 | H5 | 119.9° | 119.6° |
| C3 | C2 | C1 | 117.3° | 120.8° |
| C3 | C2 | C8 | 119.7° | 118.5° |
| C2 | C3 | H4 | 120.3° | 120.3° |
| N5 | C6 | C8 | 120.0° | 120.6° |
| N5 | C6 | N7 | 119.0° | 119.7° |
| C1 | C2 | C8 | 123.0° | 120.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C8 | C6 | 118.6° | 119.1° |
| C2 | C8 | N9 | 121.8° | 120.5° |
| C8 | C6 | N7 | 120.9° | 119.7° |
| C6 | C8 | N9 | 119.7° | 120.5° |
| C6 | N7 | H6 | 109.5° | 120.0° |
| C6 | N7 | H7 | 109.5° | 120.0° |
| C8 | N9 | O10 | 118.8° | 120.0° |
| C8 | N9 | O11 | 123.3° | 120.0° |
| O10 | N9 | O11 | 117.9° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | N7 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | N5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C8 | 0.9° | 0.2° |
| N5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | N5 | C6 | C8 | 0.2° | 0.3° |
| C4 | N5 | C6 | N7 | 178.7° | 180.0° |
| N5 | C4 | C3 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | C8 | 179.0° | 179.8° |
| C3 | C2 | C8 | C6 | 1.2° | 0.5° |
| C3 | C2 | C8 | N9 | 179.5° | 179.8° |
| C3 | C2 | C1 | H1 | 90.5° | 89.8° |
| C3 | C2 | C1 | H2 | 149.6° | 30.2° |
| C3 | C2 | C1 | H3 | 29.6° | 150.3° |
| C2 | C3 | C4 | H5 | 179.8° | 180.0° |
| N5 | C6 | C8 | C2 | 0.9° | 0.5° |
| N5 | C6 | C8 | N7 | 178.4° | 179.8° |
| N5 | C6 | C8 | N9 | 179.2° | 179.7° |
| C6 | N5 | C4 | H5 | 179.9° | 180.0° |
| N5 | C6 | N7 | H6 | 0.0° | 0.0° |
| N5 | C6 | N7 | H7 | 120.0° | 180.0° |
| C1 | C2 | C8 | C6 | 179.8° | 179.7° |
| C1 | C2 | C8 | N9 | 1.5° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C2 | C8 | C6 | N9 | 178.3° | 179.7° |
| C2 | C8 | C6 | N7 | 179.3° | 179.7° |
| C2 | C8 | N9 | O10 | 29.2° | 90.0° |
| C2 | C8 | N9 | O11 | 153.4° | 90.1° |
| C8 | C2 | C1 | H1 | 90.5° | 90.0° |
| C8 | C2 | C1 | H2 | 29.4° | 150.0° |
| C8 | C2 | C1 | H3 | 149.4° | 29.9° |
| C8 | C2 | C3 | H4 | 179.1° | 179.8° |
| C6 | C8 | N9 | O10 | 149.0° | 89.7° |
| C6 | C8 | N9 | O11 | 28.3° | 90.2° |
| C8 | C6 | N7 | H6 | 178.4° | 179.7° |
| C8 | C6 | N7 | H7 | 58.5° | 0.3° |
| N7 | C6 | C8 | N9 | 2.4° | 0.0° |
| C6 | N7 | H6 | H7 | 120.0° | 180.0° |
| C8 | N9 | O10 | O11 | 177.5° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.2° | 0.0° |
