P1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | doub | 1.32Å | 1.31Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.32Å | 1.31Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.3° | 118.4° |
| C6 | C5 | H5 | 120.8° | 120.8° |
| C5 | C6 | N1 | 119.2° | 119.1° |
| C5 | C6 | H6 | 120.4° | 120.4° |
| C4 | C5 | H5 | 120.8° | 120.7° |
| C5 | C4 | N3 | 120.2° | 119.1° |
| C5 | C4 | H4 | 119.9° | 120.5° |
| N1 | C6 | H6 | 120.4° | 120.4° |
| C6 | N1 | C2 | 122.1° | 120.8° |
| N1 | C2 | N3 | 120.8° | 121.8° |
| N1 | C2 | H2 | 119.6° | 119.1° |
| N3 | C4 | H4 | 119.9° | 120.5° |
| C4 | N3 | C2 | 119.2° | 120.8° |
| N3 | C2 | H2 | 119.6° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 2.3° | 0.0° |
| C6 | C5 | C4 | N3 | 3.6° | 0.0° |
| C6 | C5 | C4 | H4 | 176.4° | 179.9° |
| C4 | C5 | C6 | N1 | 2.5° | 0.0° |
| C4 | C5 | C6 | H6 | 177.6° | 180.0° |
| C5 | C4 | N3 | H4 | 180.0° | 179.9° |
| C5 | C4 | N3 | C2 | 4.5° | 0.0° |
| H5 | C5 | C6 | N1 | 177.6° | 179.8° |
| H5 | C5 | C6 | H6 | 2.4° | 0.2° |
| H5 | C5 | C4 | N3 | 176.4° | 179.8° |
| H5 | C5 | C4 | H4 | 3.6° | 0.3° |
| C6 | N1 | C2 | N3 | 3.3° | 0.0° |
| C6 | N1 | C2 | H2 | 176.7° | 180.0° |
| H6 | C6 | N1 | C2 | 177.7° | 180.0° |
| N1 | C2 | N3 | C4 | 4.3° | 0.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C4 | N3 | C2 | H2 | 175.6° | 180.0° |
| H4 | C4 | N3 | C2 | 175.5° | 179.9° |
