25R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.48Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.5° | 120.0° |
| N1 | C2 | C3 | 119.5° | 120.0° |
| N1 | C2 | C7 | 123.0° | 119.9° |
| N1 | C6 | C5 | 119.4° | 120.0° |
| N1 | C6 | H6 | 120.3° | 120.0° |
| C3 | C2 | C7 | 117.4° | 120.1° |
| C2 | C3 | N4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C2 | C7 | H7 | 109.5° | 109.4° |
| C2 | C7 | H7A | 109.5° | 109.4° |
| C2 | C7 | H7B | 109.4° | 109.5° |
| C3 | N4 | C5 | 119.6° | 120.0° |
| N4 | C3 | H3 | 119.9° | 120.0° |
| N4 | C5 | C6 | 120.6° | 120.0° |
| N4 | C5 | C8 | 117.5° | 120.0° |
| C6 | C5 | C8 | 121.9° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.5° | 109.5° |
| C5 | C8 | H8B | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C7 | 179.5° | 180.0° |
| N1 | C2 | C3 | N4 | 1.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| N1 | C2 | C3 | H3 | 178.6° | 179.9° |
| C2 | N1 | C6 | H6 | 179.9° | 179.9° |
| N1 | C2 | C7 | H7 | 0.0° | 90.0° |
| N1 | C2 | C7 | H7A | 120.0° | 150.0° |
| N1 | C2 | C7 | H7B | 120.0° | 30.0° |
| C6 | N1 | C2 | C3 | 0.9° | 0.1° |
| C6 | N1 | C2 | C7 | 179.6° | 179.9° |
| N1 | C6 | C5 | N4 | 0.7° | 0.2° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | C8 | 179.5° | 180.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C7 | H7 | 179.4° | 90.0° |
| C3 | C2 | C7 | H7A | 59.5° | 30.0° |
| C3 | C2 | C7 | H7B | 60.6° | 150.0° |
| C7 | C2 | C3 | N4 | 179.1° | 180.0° |
| C7 | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C7 | H7 | H7A | 120.0° | 119.9° |
| C2 | C7 | H7 | H7B | 120.0° | 120.1° |
| C2 | C7 | H7A | H7B | 120.0° | 120.0° |
| C3 | N4 | C5 | C6 | 0.2° | 0.1° |
| C3 | N4 | C5 | C8 | 180.0° | 180.0° |
| N4 | C5 | C6 | C8 | 179.8° | 179.8° |
| C5 | N4 | C3 | H3 | 179.2° | 180.0° |
| N4 | C5 | C6 | H6 | 179.3° | 180.0° |
| N4 | C5 | C8 | H8 | 0.0° | 90.1° |
| N4 | C5 | C8 | H8A | 120.0° | 150.0° |
| N4 | C5 | C8 | H8B | 120.0° | 30.0° |
| C6 | C5 | C8 | H8 | 179.8° | 90.1° |
| C6 | C5 | C8 | H8A | 59.8° | 29.8° |
| C6 | C5 | C8 | H8B | 60.2° | 149.8° |
| C8 | C5 | C6 | H6 | 0.5° | 0.2° |
| C5 | C8 | H8 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8B | 120.0° | 120.1° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
