0PY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N1 | 120.2° | 120.8° |
| C4 | C5 | H5 | 119.9° | 119.6° |
| C5 | C4 | C3 | 117.6° | 119.1° |
| C5 | C4 | H4 | 121.2° | 120.5° |
| N1 | C5 | H5 | 119.9° | 119.6° |
| C5 | N1 | C1 | 122.3° | 121.7° |
| N1 | C1 | C2 | 117.5° | 120.7° |
| N1 | C1 | H1 | 121.2° | 119.6° |
| C3 | C4 | H4 | 121.2° | 120.4° |
| C4 | C3 | C2 | 119.7° | 118.4° |
| C4 | C3 | H3 | 120.2° | 120.7° |
| C2 | C3 | H3 | 120.1° | 120.8° |
| C3 | C2 | C1 | 122.5° | 119.2° |
| C3 | C2 | H2 | 118.7° | 120.4° |
| C1 | C2 | H2 | 118.7° | 120.4° |
| C2 | C1 | H1 | 121.2° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N1 | H5 | 180.0° | 179.7° |
| C4 | C5 | N1 | C1 | 2.3° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 3.7° | 0.0° |
| C5 | C4 | C3 | H3 | 176.3° | 180.0° |
| N1 | C5 | C4 | C3 | 4.4° | 0.3° |
| N1 | C5 | C4 | H4 | 175.6° | 179.7° |
| C5 | N1 | C1 | C2 | 0.5° | 0.0° |
| C5 | N1 | C1 | H1 | 179.5° | 179.7° |
| H5 | C5 | N1 | C1 | 177.6° | 180.0° |
| H5 | C5 | C4 | C3 | 175.6° | 180.0° |
| H5 | C5 | C4 | H4 | 4.4° | 0.0° |
| N1 | C1 | C2 | C3 | 1.2° | 0.3° |
| N1 | C1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C1 | C2 | H2 | 178.8° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.3° |
| C4 | C3 | C2 | H2 | 179.0° | 180.0° |
| H4 | C4 | C3 | C2 | 176.4° | 180.0° |
| H4 | C4 | C3 | H3 | 3.7° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 178.8° | 180.0° |
| H3 | C3 | C2 | C1 | 179.0° | 179.7° |
| H3 | C3 | C2 | H2 | 1.0° | 0.0° |
| H2 | C2 | C1 | H1 | 1.2° | 0.3° |
