26D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.39Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C3 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | N2 | sing | 1.39Å | 1.33Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | HN11 | 109.5° | 120.0° |
| C3 | N1 | HN12 | 109.5° | 120.0° |
| N1 | C3 | N3 | 119.9° | 119.7° |
| N1 | C3 | C5 | 120.1° | 119.7° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| N3 | C3 | C5 | 120.0° | 120.7° |
| C3 | N3 | C2 | 122.3° | 121.5° |
| C3 | C5 | C6 | 118.8° | 119.3° |
| C3 | C5 | H5 | 120.6° | 120.4° |
| N3 | C2 | C4 | 120.0° | 120.7° |
| N3 | C2 | N2 | 120.0° | 119.7° |
| C6 | C5 | H5 | 120.6° | 120.3° |
| C5 | C6 | C4 | 120.1° | 118.5° |
| C5 | C6 | H6 | 120.0° | 120.7° |
| C4 | C6 | H6 | 120.0° | 120.7° |
| C6 | C4 | C2 | 118.8° | 119.3° |
| C6 | C4 | H4 | 120.6° | 120.3° |
| C2 | C4 | H4 | 120.6° | 120.4° |
| C4 | C2 | N2 | 120.0° | 119.7° |
| C2 | N2 | HN21 | 109.4° | 120.0° |
| C2 | N2 | HN22 | 109.5° | 120.0° |
| HN21 | N2 | HN22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | HN11 | HN12 | 120.0° | 179.7° |
| N1 | C3 | N3 | C5 | 179.7° | 179.7° |
| N1 | C3 | N3 | C2 | 179.6° | 179.7° |
| N1 | C3 | C5 | C6 | 179.7° | 180.0° |
| N1 | C3 | C5 | H5 | 0.3° | 0.0° |
| HN11 | N1 | C3 | N3 | 89.9° | 179.8° |
| HN11 | N1 | C3 | C5 | 90.4° | 0.0° |
| HN12 | N1 | C3 | N3 | 150.1° | 0.6° |
| HN12 | N1 | C3 | C5 | 29.6° | 179.7° |
| N3 | C3 | C5 | C6 | 0.0° | 0.3° |
| N3 | C3 | C5 | H5 | 180.0° | 179.7° |
| C3 | N3 | C2 | C4 | 0.2° | 0.6° |
| C3 | N3 | C2 | N2 | 179.2° | 179.7° |
| C5 | C3 | N3 | C2 | 0.1° | 0.6° |
| C3 | C5 | C6 | H5 | 180.0° | 180.0° |
| C3 | C5 | C6 | C4 | 0.1° | 0.0° |
| C3 | C5 | C6 | H6 | 179.9° | 180.0° |
| N3 | C2 | C4 | C6 | 0.1° | 0.3° |
| N3 | C2 | C4 | N2 | 179.3° | 179.7° |
| N3 | C2 | C4 | H4 | 179.9° | 179.7° |
| N3 | C2 | N2 | HN21 | 133.8° | 179.8° |
| N3 | C2 | N2 | HN22 | 106.1° | 0.3° |
| C5 | C6 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C4 | C2 | 0.0° | 0.0° |
| C5 | C6 | C4 | H4 | 180.0° | 180.0° |
| H5 | C5 | C6 | C4 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C4 | C2 | H4 | 180.0° | 180.0° |
| C6 | C4 | C2 | N2 | 179.2° | 180.0° |
| H6 | C6 | C4 | C2 | 180.0° | 180.0° |
| H6 | C6 | C4 | H4 | 0.0° | 0.0° |
| C4 | C2 | N2 | HN21 | 45.5° | 0.0° |
| C4 | C2 | N2 | HN22 | 74.5° | 180.0° |
| H4 | C4 | C2 | N2 | 0.8° | 0.0° |
| C2 | N2 | HN21 | HN22 | 120.0° | 179.9° |
