PZR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.46Å | 1.46Å | Aromatic |
| C1 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 108.9° | 107.7° |
| C1 | C2 | C3 | 136.7° | 134.9° |
| C1 | C2 | C6 | 104.9° | 106.2° |
| C2 | C1 | H1 | 125.5° | 126.1° |
| C1 | N2 | N1 | 108.6° | 110.1° |
| N2 | C1 | H1 | 125.6° | 126.1° |
| N2 | N1 | C6 | 111.4° | 109.1° |
| N2 | N1 | HN1 | 124.3° | 125.4° |
| N1 | C6 | C2 | 106.2° | 106.8° |
| N1 | C6 | C5 | 135.9° | 135.0° |
| C6 | N1 | HN1 | 124.3° | 125.4° |
| C3 | C2 | C6 | 118.4° | 118.8° |
| C2 | C3 | N3 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C2 | C6 | C5 | 117.9° | 118.2° |
| C3 | N3 | C4 | 121.1° | 122.3° |
| N3 | C3 | H3 | 119.6° | 120.0° |
| N3 | C4 | C5 | 122.0° | 121.7° |
| N3 | C4 | H4 | 119.0° | 119.2° |
| C4 | C5 | C6 | 119.8° | 118.9° |
| C5 | C4 | H4 | 119.0° | 119.2° |
| C4 | C5 | H5 | 120.1° | 120.5° |
| C6 | C5 | H5 | 120.1° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | H1 | 180.0° | 179.7° |
| C2 | C1 | N2 | N1 | 0.9° | 0.0° |
| C1 | C2 | C6 | N1 | 0.6° | 0.0° |
| C1 | C2 | C3 | C6 | 179.0° | 180.0° |
| C1 | C2 | C3 | N3 | 178.9° | 180.0° |
| C1 | C2 | C6 | C5 | 179.3° | 180.0° |
| C1 | C2 | C3 | H3 | 1.1° | 0.1° |
| C1 | N2 | N1 | C6 | 1.3° | 0.0° |
| N2 | C1 | C2 | C3 | 178.9° | 180.0° |
| N2 | C1 | C2 | C6 | 0.2° | 0.0° |
| C1 | N2 | N1 | HN1 | 178.7° | 180.0° |
| N2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N2 | N1 | C6 | C2 | 1.2° | 0.0° |
| N2 | N1 | C6 | C5 | 178.7° | 180.0° |
| N1 | N2 | C1 | H1 | 179.2° | 179.7° |
| N1 | C6 | C2 | C3 | 179.9° | 180.0° |
| N1 | C6 | C2 | C5 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 179.6° | 180.0° |
| N1 | C6 | C5 | H5 | 0.4° | 0.0° |
| C2 | C3 | N3 | H3 | 180.0° | 179.9° |
| C2 | C3 | N3 | C4 | 0.8° | 0.0° |
| C3 | C2 | C6 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 1.1° | 0.3° |
| C6 | C2 | C3 | N3 | 0.1° | 0.0° |
| C2 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C6 | N1 | HN1 | 178.8° | 180.0° |
| C6 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C6 | C5 | H5 | 179.5° | 180.0° |
| C3 | N3 | C4 | C5 | 1.3° | 0.0° |
| C3 | N3 | C4 | H4 | 178.7° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | N3 | C3 | H3 | 179.3° | 179.9° |
| N3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C6 | N1 | HN1 | 1.3° | 0.0° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| H4 | C4 | C5 | H5 | 1.2° | 0.0° |
