PZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N1 | sing | 1.35Å | 1.53Å | |
| C | O | doub | 1.22Å | 1.41Å | |
| C | C4 | sing | 1.48Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.09Å | |
| N1 | H2 | sing | 0.97Å | 1.09Å | |
| C1 | C2 | doub | 1.39Å | 1.53Å | Aromatic |
| C1 | N3 | sing | 1.32Å | 1.53Å | Aromatic |
| C1 | H3 | sing | 1.08Å | 1.09Å | |
| C2 | N2 | sing | 1.32Å | 1.48Å | Aromatic |
| C2 | H5 | sing | 1.08Å | 1.09Å | |
| N2 | C3 | doub | 1.32Å | 1.48Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.53Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.09Å | |
| C4 | N3 | doub | 1.33Å | 1.53Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | O | 108.9° | 120.0° |
| N1 | C | C4 | 115.1° | 120.0° |
| C | N1 | H1 | 109.8° | 120.0° |
| C | N1 | H2 | 110.0° | 120.0° |
| O | C | C4 | 109.1° | 120.0° |
| C | C4 | C3 | 110.2° | 120.1° |
| C | C4 | N3 | 115.3° | 120.1° |
| H1 | N1 | H2 | 109.9° | 120.0° |
| C2 | C1 | N3 | 109.6° | 120.1° |
| C2 | C1 | H3 | 110.4° | 120.0° |
| C1 | C2 | N2 | 112.9° | 120.2° |
| C1 | C2 | H5 | 109.6° | 119.9° |
| N3 | C1 | H3 | 109.9° | 119.9° |
| C1 | N3 | C4 | 108.7° | 119.9° |
| N2 | C2 | H5 | 109.1° | 119.9° |
| C2 | N2 | C3 | 113.4° | 120.1° |
| N2 | C3 | C4 | 112.2° | 119.8° |
| N2 | C3 | H4 | 108.6° | 120.1° |
| C4 | C3 | H4 | 109.4° | 120.1° |
| C3 | C4 | N3 | 109.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | O | C4 | 126.4° | 180.0° |
| C | N1 | H1 | H2 | 121.1° | 179.8° |
| N1 | C | C4 | C3 | 152.9° | 180.0° |
| N1 | C | C4 | N3 | 28.7° | 0.2° |
| O | C | N1 | H1 | 162.0° | 0.1° |
| O | C | N1 | H2 | 77.0° | 179.7° |
| O | C | C4 | C3 | 84.3° | 0.0° |
| O | C | C4 | N3 | 151.5° | 179.8° |
| C4 | C | N1 | H1 | 75.1° | 179.9° |
| C4 | C | N1 | H2 | 45.9° | 0.2° |
| C | C4 | N3 | C1 | 174.9° | 179.7° |
| C | C4 | C3 | N2 | 175.7° | 180.0° |
| C | C4 | C3 | N3 | 127.6° | 179.8° |
| C | C4 | C3 | H4 | 55.1° | 0.0° |
| C2 | C1 | N3 | H3 | 121.5° | 179.8° |
| C1 | C2 | N2 | H5 | 122.2° | 179.9° |
| C1 | C2 | N2 | C3 | 51.2° | 0.0° |
| C2 | C1 | N3 | C4 | 59.3° | 0.5° |
| N3 | C1 | C2 | N2 | 54.8° | 0.3° |
| N3 | C1 | C2 | H5 | 176.6° | 179.8° |
| C1 | N3 | C4 | C3 | 60.4° | 0.4° |
| H3 | C1 | C2 | N2 | 175.9° | 179.9° |
| H3 | C1 | C2 | H5 | 62.2° | 0.0° |
| H3 | C1 | N3 | C4 | 179.2° | 179.7° |
| C2 | N2 | C3 | C4 | 52.1° | 0.0° |
| C2 | N2 | C3 | H4 | 173.1° | 180.0° |
| H5 | C2 | N2 | C3 | 173.3° | 179.9° |
| N2 | C3 | C4 | H4 | 120.6° | 180.0° |
| N2 | C3 | C4 | N3 | 56.7° | 0.2° |
| H4 | C3 | C4 | N3 | 177.3° | 179.8° |
