VGL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.54Å | |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.26Å | |
| C2 | O2 | sing | 1.35Å | 1.27Å | |
| C6 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.9° | 120.1° |
| C2 | C1 | N2 | 118.5° | 120.1° |
| C1 | C2 | O1 | 115.3° | 120.0° |
| C1 | C2 | O2 | 120.3° | 120.0° |
| C6 | C1 | N2 | 119.5° | 119.8° |
| C1 | C6 | N5 | 121.1° | 119.9° |
| C1 | C6 | H6 | 119.4° | 120.1° |
| C1 | N2 | C3 | 118.9° | 119.9° |
| C4 | C3 | N2 | 121.4° | 120.1° |
| C3 | C4 | N5 | 120.6° | 120.2° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| N2 | C3 | H3 | 119.3° | 120.0° |
| C4 | N5 | C6 | 118.4° | 120.1° |
| N5 | C4 | H4 | 119.7° | 119.9° |
| O1 | C2 | O2 | 124.2° | 120.0° |
| C2 | O2 | H2 | 109.5° | 117.0° |
| N5 | C6 | H6 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N2 | 177.2° | 179.8° |
| C2 | C1 | N2 | C3 | 178.5° | 180.0° |
| C1 | C2 | O1 | O2 | 175.4° | 179.9° |
| C2 | C1 | C6 | N5 | 178.6° | 180.0° |
| C2 | C1 | C6 | H6 | 1.4° | 0.0° |
| C1 | C2 | O2 | H2 | 175.2° | 180.0° |
| C6 | C1 | N2 | C3 | 1.2° | 0.2° |
| C1 | C6 | N5 | C4 | 1.1° | 0.1° |
| C6 | C1 | C2 | O1 | 33.7° | 0.0° |
| C6 | C1 | C2 | O2 | 150.7° | 179.9° |
| C1 | C6 | N5 | H6 | 180.0° | 179.9° |
| C1 | N2 | C3 | C4 | 0.8° | 0.0° |
| N2 | C1 | C2 | O1 | 143.6° | 179.8° |
| N2 | C1 | C2 | O2 | 32.0° | 0.3° |
| N2 | C1 | C6 | N5 | 1.4° | 0.2° |
| N2 | C1 | C6 | H6 | 178.6° | 179.7° |
| C1 | N2 | C3 | H3 | 179.2° | 179.7° |
| C4 | C3 | N2 | H3 | 180.0° | 179.7° |
| C3 | C4 | N5 | H4 | 180.0° | 179.8° |
| C3 | C4 | N5 | C6 | 0.7° | 0.3° |
| N2 | C3 | C4 | N5 | 0.5° | 0.3° |
| N2 | C3 | C4 | H4 | 179.5° | 179.9° |
| C4 | N5 | C6 | H6 | 178.9° | 180.0° |
| N5 | C4 | C3 | H3 | 179.5° | 180.0° |
| O1 | C2 | O2 | H2 | 0.0° | 0.1° |
| C6 | N5 | C4 | H4 | 179.3° | 179.9° |
| H3 | C3 | C4 | H4 | 0.5° | 0.3° |
