BZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | CAA | sing | 1.43Å | 1.46Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAG | CAB | sing | 1.37Å | 1.34Å | Aromatic |
| CAD | CAB | doub | 1.34Å | 1.34Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAI | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAJ | CAD | sing | 1.47Å | 1.34Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | CAJ | doub | 1.40Å | 1.41Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAK | NAG | sing | 1.38Å | 1.33Å | Aromatic |
| OAH | CAI | sing | 1.36Å | 1.38Å | |
| CAK | CAJ | sing | 1.41Å | 1.40Å | Aromatic |
| NAG | HNAG | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAA | HAA | 109.5° | 109.5° |
| OAH | CAA | HAAA | 109.4° | 109.5° |
| OAH | CAA | HAAB | 109.4° | 109.5° |
| CAA | OAH | CAI | 114.4° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| NAG | CAB | CAD | 108.5° | 109.9° |
| NAG | CAB | HAB | 125.7° | 125.0° |
| CAB | NAG | CAK | 109.1° | 109.9° |
| CAB | NAG | HNAG | 125.4° | 125.1° |
| CAD | CAB | HAB | 125.7° | 125.0° |
| CAB | CAD | CAJ | 108.4° | 107.0° |
| CAB | CAD | HAD | 125.8° | 126.5° |
| CAI | CAC | CAE | 120.3° | 120.6° |
| CAI | CAC | HAC | 119.8° | 119.7° |
| CAC | CAI | CAF | 119.6° | 120.3° |
| CAC | CAI | OAH | 118.4° | 119.9° |
| CAE | CAC | HAC | 119.9° | 119.7° |
| CAC | CAE | CAK | 119.9° | 120.0° |
| CAC | CAE | HAE | 120.0° | 120.0° |
| CAJ | CAD | HAD | 125.8° | 126.4° |
| CAD | CAJ | CAF | 133.3° | 134.0° |
| CAD | CAJ | CAK | 107.1° | 106.0° |
| CAK | CAE | HAE | 120.1° | 120.0° |
| CAE | CAK | NAG | 132.7° | 133.4° |
| CAE | CAK | CAJ | 120.5° | 119.5° |
| CAI | CAF | CAJ | 120.2° | 119.6° |
| CAI | CAF | HAF | 119.9° | 120.2° |
| CAF | CAI | OAH | 122.1° | 119.8° |
| CAJ | CAF | HAF | 120.0° | 120.2° |
| CAF | CAJ | CAK | 119.6° | 120.0° |
| NAG | CAK | CAJ | 106.8° | 107.1° |
| CAK | NAG | HNAG | 125.4° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAH | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAH | CAA | HAAA | HAAB | 119.9° | 119.9° |
| CAA | OAH | CAI | CAC | 166.0° | 0.0° |
| CAA | OAH | CAI | CAF | 14.8° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAH | CAI | 180.0° | 60.0° |
| HAAA | CAA | OAH | CAI | 60.0° | 180.0° |
| HAAB | CAA | OAH | CAI | 60.0° | 60.0° |
| NAG | CAB | CAD | HAB | 180.0° | 179.7° |
| NAG | CAB | CAD | CAJ | 0.5° | 0.3° |
| NAG | CAB | CAD | HAD | 179.5° | 179.9° |
| CAB | NAG | CAK | CAE | 179.2° | 180.0° |
| CAB | NAG | CAK | HNAG | 180.0° | 179.9° |
| CAB | NAG | CAK | CAJ | 0.4° | 0.1° |
| CAB | CAD | CAJ | HAD | 180.0° | 179.8° |
| CAB | CAD | CAJ | CAF | 179.5° | 180.0° |
| CAD | CAB | NAG | CAK | 0.6° | 0.3° |
| CAB | CAD | CAJ | CAK | 0.2° | 0.2° |
| CAD | CAB | NAG | HNAG | 179.4° | 179.6° |
| HAB | CAB | CAD | CAJ | 179.5° | 180.0° |
| HAB | CAB | CAD | HAD | 0.5° | 0.1° |
| HAB | CAB | NAG | CAK | 179.5° | 180.0° |
| HAB | CAB | NAG | HNAG | 0.5° | 0.1° |
| CAI | CAC | CAE | HAC | 180.0° | 180.0° |
| CAI | CAC | CAE | CAK | 1.2° | 0.2° |
| CAI | CAC | CAE | HAE | 178.8° | 179.9° |
| CAC | CAI | CAF | OAH | 179.2° | 180.0° |
| CAC | CAI | CAF | CAJ | 0.1° | 0.2° |
| CAC | CAI | CAF | HAF | 179.9° | 179.8° |
| CAC | CAE | CAK | HAE | 180.0° | 179.9° |
| CAE | CAC | CAI | CAF | 0.8° | 0.0° |
| CAC | CAE | CAK | NAG | 179.6° | 179.9° |
| CAE | CAC | CAI | OAH | 179.9° | 180.0° |
| CAC | CAE | CAK | CAJ | 0.9° | 0.2° |
| HAC | CAC | CAE | CAK | 178.8° | 179.8° |
| HAC | CAC | CAE | HAE | 1.2° | 0.1° |
| HAC | CAC | CAI | CAF | 179.2° | 180.0° |
| HAC | CAC | CAI | OAH | 0.1° | 0.0° |
| CAD | CAJ | CAK | CAE | 179.5° | 179.9° |
| CAD | CAJ | CAF | CAI | 179.9° | 180.0° |
| CAD | CAJ | CAF | CAK | 179.7° | 179.8° |
| CAD | CAJ | CAF | HAF | 0.1° | 0.1° |
| CAD | CAJ | CAK | NAG | 0.1° | 0.0° |
| HAD | CAD | CAJ | CAF | 0.5° | 0.1° |
| HAD | CAD | CAJ | CAK | 179.7° | 180.0° |
| CAE | CAK | CAJ | CAF | 0.3° | 0.0° |
| CAE | CAK | NAG | CAJ | 179.6° | 179.9° |
| CAE | CAK | NAG | HNAG | 0.9° | 0.1° |
| HAE | CAE | CAK | NAG | 0.4° | 0.0° |
| HAE | CAE | CAK | CAJ | 179.1° | 179.9° |
| CAI | CAF | CAJ | HAF | 180.0° | 179.9° |
| CAI | CAF | CAJ | CAK | 0.1° | 0.2° |
| CAF | CAJ | CAK | NAG | 179.9° | 179.9° |
| CAJ | CAF | CAI | OAH | 179.4° | 179.9° |
| HAF | CAF | CAI | OAH | 0.7° | 0.2° |
| HAF | CAF | CAJ | CAK | 179.9° | 179.8° |
| CAJ | CAK | NAG | HNAG | 179.6° | 179.8° |
