PBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | sing | 1.33Å | 1.33Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C7 | doub | 1.33Å | 1.32Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å | |
| C7 | C4 | sing | 1.48Å | 1.39Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N2 | HN21 | 119.3° | 120.0° |
| C7 | N2 | HN22 | 108.6° | 120.0° |
| N2 | C7 | N3 | 119.4° | 120.0° |
| N2 | C7 | C4 | 123.5° | 120.0° |
| HN21 | N2 | HN22 | 108.6° | 120.0° |
| C7 | N3 | HN31 | 117.1° | 120.0° |
| C7 | N3 | HN32 | 119.4° | 120.0° |
| N3 | C7 | C4 | 117.1° | 120.0° |
| HN31 | N3 | HN32 | 123.5° | 120.0° |
| C7 | C4 | C3 | 120.8° | 120.1° |
| C7 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | C5 | 118.2° | 119.9° |
| C4 | C3 | C2 | 121.2° | 119.9° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.1° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.1° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.1° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | N1 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.2° | 120.1° |
| C5 | C6 | C1 | 119.4° | 120.1° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C6 | C1 | N1 | 119.5° | 119.9° |
| C1 | N1 | HN11 | 119.9° | 120.0° |
| C1 | N1 | HN12 | 108.5° | 120.0° |
| HN11 | N1 | HN12 | 108.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N2 | HN21 | HN22 | 125.2° | 179.8° |
| N2 | C7 | N3 | C4 | 179.9° | 179.9° |
| N2 | C7 | N3 | HN31 | 0.1° | 179.9° |
| N2 | C7 | N3 | HN32 | 180.0° | 0.0° |
| N2 | C7 | C4 | C3 | 179.8° | 30.4° |
| N2 | C7 | C4 | C5 | 2.2° | 150.0° |
| HN21 | N2 | C7 | N3 | 180.0° | 179.7° |
| HN21 | N2 | C7 | C4 | 0.1° | 0.2° |
| HN22 | N2 | C7 | N3 | 54.8° | 0.0° |
| HN22 | N2 | C7 | C4 | 125.3° | 180.0° |
| C7 | N3 | HN31 | HN32 | 179.9° | 180.0° |
| N3 | C7 | C4 | C3 | 0.2° | 149.7° |
| N3 | C7 | C4 | C5 | 177.7° | 29.9° |
| HN31 | N3 | C7 | C4 | 180.0° | 0.0° |
| HN32 | N3 | C7 | C4 | 0.1° | 180.0° |
| C7 | C4 | C3 | C5 | 178.0° | 179.6° |
| C7 | C4 | C3 | C2 | 177.6° | 179.8° |
| C7 | C4 | C3 | H3 | 2.5° | 0.3° |
| C7 | C4 | C5 | C6 | 177.6° | 180.0° |
| C7 | C4 | C5 | H5 | 2.5° | 0.1° |
| C4 | C3 | C2 | H3 | 179.9° | 179.5° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C4 | C3 | C2 | H2 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.6° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C3 | C2 | C1 | N1 | 177.4° | 179.7° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | N1 | 177.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C2 | C1 | N1 | HN11 | 180.0° | 180.0° |
| C2 | C1 | N1 | HN12 | 54.7° | 0.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.2° |
| H2 | C2 | C1 | C6 | 179.4° | 180.0° |
| H2 | C2 | C1 | N1 | 2.7° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | N1 | 177.4° | 180.0° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C1 | N1 | HN11 | 2.1° | 0.0° |
| C6 | C1 | N1 | HN12 | 123.2° | 180.0° |
| H6 | C6 | C1 | N1 | 2.6° | 0.1° |
| C1 | N1 | HN11 | HN12 | 125.3° | 180.0° |
