PYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | I4 | sing | 2.09Å | 2.06Å | |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 111.7° | 107.9° |
| N2 | N1 | HN1 | 125.1° | 126.0° |
| N1 | N2 | C3 | 110.4° | 108.2° |
| C5 | N1 | HN1 | 123.2° | 126.0° |
| N1 | C5 | C4 | 99.7° | 107.8° |
| N1 | C5 | H5 | 129.3° | 126.1° |
| N2 | C3 | C4 | 100.8° | 108.2° |
| N2 | C3 | H3 | 129.2° | 125.9° |
| C4 | C3 | H3 | 130.0° | 125.9° |
| C3 | C4 | I4 | 120.1° | 126.0° |
| C3 | C4 | C5 | 117.4° | 107.9° |
| I4 | C4 | C5 | 122.5° | 126.1° |
| C4 | C5 | H5 | 131.0° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C5 | HN1 | 180.0° | 180.0° |
| N1 | N2 | C3 | C4 | 0.4° | 0.3° |
| N1 | N2 | C3 | H3 | 179.6° | 180.0° |
| N2 | N1 | C5 | C4 | 0.2° | 0.1° |
| N2 | N1 | C5 | H5 | 179.8° | 180.0° |
| C5 | N1 | N2 | C3 | 0.1° | 0.2° |
| N1 | C5 | C4 | C3 | 0.4° | 0.1° |
| N1 | C5 | C4 | I4 | 177.0° | 180.0° |
| N1 | C5 | C4 | H5 | 180.0° | 179.9° |
| HN1 | N1 | N2 | C3 | 179.8° | 179.8° |
| HN1 | N1 | C5 | C4 | 179.9° | 179.9° |
| HN1 | N1 | C5 | H5 | 0.1° | 0.1° |
| N2 | C3 | C4 | H3 | 180.0° | 179.7° |
| N2 | C3 | C4 | I4 | 177.0° | 179.8° |
| N2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C3 | C4 | I4 | C5 | 177.4° | 179.9° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| H3 | C3 | C4 | I4 | 3.0° | 0.1° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| I4 | C4 | C5 | H5 | 3.0° | 0.1° |
