PZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C3 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N1 | 109.7° | 108.2° |
| C4 | C5 | HC5 | 125.8° | 125.9° |
| C5 | C4 | C3 | 106.5° | 107.9° |
| C5 | C4 | HC4 | 126.8° | 126.0° |
| N1 | C5 | HC5 | 124.5° | 125.9° |
| C5 | N1 | N2 | 106.7° | 108.2° |
| C3 | C4 | HC4 | 126.7° | 126.1° |
| C4 | C3 | N2 | 107.1° | 107.8° |
| C4 | C3 | HC3 | 126.6° | 126.1° |
| N2 | C3 | HC3 | 126.2° | 126.1° |
| C3 | N2 | N1 | 109.9° | 108.0° |
| C3 | N2 | HN2 | 125.6° | 126.1° |
| N1 | N2 | HN2 | 124.5° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N1 | HC5 | 179.9° | 179.9° |
| C5 | C4 | C3 | HC4 | 180.0° | 179.9° |
| C5 | C4 | C3 | N2 | 0.9° | 0.0° |
| C5 | C4 | C3 | HC3 | 179.0° | 180.0° |
| C4 | C5 | N1 | N2 | 3.1° | 0.3° |
| N1 | C5 | C4 | C3 | 2.5° | 0.2° |
| N1 | C5 | C4 | HC4 | 177.5° | 179.7° |
| C5 | N1 | N2 | C3 | 2.5° | 0.3° |
| C5 | N1 | N2 | HN2 | 177.5° | 179.9° |
| HC5 | C5 | C4 | C3 | 177.4° | 180.0° |
| HC5 | C5 | C4 | HC4 | 2.6° | 0.1° |
| HC5 | C5 | N1 | N2 | 176.8° | 179.9° |
| C4 | C3 | N2 | HC3 | 180.0° | 180.0° |
| C4 | C3 | N2 | N1 | 1.0° | 0.2° |
| C4 | C3 | N2 | HN2 | 179.0° | 180.0° |
| HC4 | C4 | C3 | N2 | 179.1° | 179.9° |
| HC4 | C4 | C3 | HC3 | 0.9° | 0.1° |
| C3 | N2 | N1 | HN2 | 180.0° | 179.8° |
| HC3 | C3 | N2 | N1 | 179.1° | 179.8° |
| HC3 | C3 | N2 | HN2 | 1.0° | 0.0° |
