BPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAK | doub | 1.22Å | 1.25Å | |
| BR | CAJ | sing | 1.89Å | 1.91Å | |
| CAC | CAE | sing | 1.40Å | 1.35Å | Aromatic |
| CAC | CAG | doub | 1.35Å | 1.36Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAJ | sing | 1.38Å | 1.37Å | Aromatic |
| CAE | CAM | doub | 1.38Å | 1.36Å | Aromatic |
| CAF | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | NAO | sing | 1.36Å | 1.33Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAL | sing | 1.39Å | 1.37Å | Aromatic |
| NAI | CAK | sing | 1.35Å | 1.37Å | |
| NAI | CAL | sing | 1.39Å | 1.37Å | |
| CAK | CAM | sing | 1.46Å | 1.43Å | |
| CAL | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | NAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | NAO | sing | 1.40Å | 1.41Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAK | NAI | 116.3° | 120.2° |
| OAA | CAK | CAM | 124.7° | 120.2° |
| BR | CAJ | CAD | 120.9° | 119.9° |
| BR | CAJ | CAH | 115.5° | 119.9° |
| CAE | CAC | CAG | 108.7° | 108.0° |
| CAC | CAE | CAM | 109.1° | 107.0° |
| CAE | CAC | HAC | 125.7° | 126.0° |
| CAC | CAE | HAE | 125.4° | 126.5° |
| CAC | CAG | NAO | 107.3° | 109.0° |
| CAG | CAC | HAC | 125.7° | 126.0° |
| CAC | CAG | HAG | 126.4° | 125.5° |
| CAF | CAD | CAJ | 119.2° | 120.2° |
| CAD | CAF | CAN | 118.2° | 120.0° |
| CAF | CAD | HAD | 120.4° | 119.9° |
| CAD | CAF | HAF | 120.9° | 120.0° |
| CAD | CAJ | CAH | 123.6° | 120.2° |
| CAJ | CAD | HAD | 120.4° | 119.9° |
| CAE | CAM | CAK | 133.1° | 132.7° |
| CAE | CAM | NAO | 105.3° | 107.7° |
| CAM | CAE | HAE | 125.5° | 126.5° |
| CAF | CAN | CAL | 121.3° | 119.9° |
| CAF | CAN | NAO | 120.1° | 119.9° |
| CAN | CAF | HAF | 120.9° | 119.9° |
| CAG | NAO | CAM | 109.6° | 108.4° |
| CAG | NAO | CAN | 132.0° | 132.2° |
| NAO | CAG | HAG | 126.3° | 125.5° |
| CAJ | CAH | CAL | 117.6° | 120.0° |
| CAJ | CAH | HAH | 121.2° | 120.0° |
| CAH | CAL | NAI | 117.2° | 119.7° |
| CAH | CAL | CAN | 120.0° | 119.7° |
| CAL | CAH | HAH | 121.2° | 120.0° |
| CAK | NAI | CAL | 119.6° | 120.5° |
| NAI | CAK | CAM | 119.0° | 119.6° |
| CAK | NAI | HNAI | 120.2° | 119.7° |
| NAI | CAL | CAN | 122.9° | 120.6° |
| CAL | NAI | HNAI | 120.2° | 119.7° |
| CAK | CAM | NAO | 121.5° | 119.6° |
| CAL | CAN | NAO | 118.6° | 120.3° |
| CAM | NAO | CAN | 118.4° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAK | CAM | CAE | 0.7° | 0.0° |
| OAA | CAK | NAI | CAM | 180.0° | 180.0° |
| OAA | CAK | NAI | CAL | 177.7° | 180.0° |
| OAA | CAK | CAM | NAO | 178.0° | 180.0° |
| OAA | CAK | NAI | HNAI | 2.3° | 0.1° |
| BR | CAJ | CAD | CAF | 178.1° | 180.0° |
| BR | CAJ | CAD | CAH | 178.9° | 179.9° |
| BR | CAJ | CAH | CAL | 177.7° | 180.0° |
| BR | CAJ | CAD | HAD | 1.9° | 0.0° |
| BR | CAJ | CAH | HAH | 2.3° | 0.1° |
| CAE | CAC | CAG | HAC | 180.0° | 179.7° |
| CAC | CAE | CAM | HAE | 180.0° | 180.0° |
| CAE | CAC | CAG | NAO | 1.8° | 0.0° |
| CAC | CAE | CAM | CAK | 178.4° | 180.0° |
| CAC | CAE | CAM | NAO | 0.4° | 0.0° |
| CAE | CAC | CAG | HAG | 178.2° | 179.9° |
| CAG | CAC | CAE | CAM | 0.9° | 0.0° |
| CAC | CAG | NAO | HAG | 180.0° | 179.9° |
| CAC | CAG | NAO | CAM | 2.1° | 0.0° |
| CAC | CAG | NAO | CAN | 179.6° | 180.0° |
| CAG | CAC | CAE | HAE | 179.2° | 180.0° |
| CAF | CAD | CAJ | HAD | 180.0° | 179.9° |
| CAD | CAF | CAN | HAF | 180.0° | 180.0° |
| CAF | CAD | CAJ | CAH | 0.8° | 0.1° |
| CAD | CAF | CAN | CAL | 0.2° | 0.0° |
| CAD | CAF | CAN | NAO | 179.6° | 180.0° |
| CAJ | CAD | CAF | CAN | 0.1° | 0.1° |
| CAD | CAJ | CAH | CAL | 1.3° | 0.1° |
| CAJ | CAD | CAF | HAF | 179.9° | 180.0° |
| CAD | CAJ | CAH | HAH | 178.8° | 180.0° |
| CAE | CAM | NAO | CAG | 1.5° | 0.0° |
| CAE | CAM | CAK | NAI | 179.3° | 180.0° |
| CAE | CAM | CAK | NAO | 178.6° | 180.0° |
| CAE | CAM | NAO | CAN | 179.9° | 180.0° |
| CAM | CAE | CAC | HAC | 179.2° | 179.7° |
| CAF | CAN | NAO | CAG | 1.7° | 0.0° |
| CAF | CAN | CAL | CAH | 0.3° | 0.0° |
| CAF | CAN | CAL | NAI | 179.7° | 180.0° |
| CAF | CAN | CAL | NAO | 179.4° | 180.0° |
| CAF | CAN | NAO | CAM | 180.0° | 180.0° |
| CAN | CAF | CAD | HAD | 179.9° | 180.0° |
| CAG | NAO | CAM | CAK | 177.4° | 180.0° |
| CAG | NAO | CAN | CAL | 177.7° | 180.0° |
| CAG | NAO | CAM | CAN | 178.6° | 180.0° |
| NAO | CAG | CAC | HAC | 178.2° | 179.7° |
| CAJ | CAH | CAL | HAH | 180.0° | 179.9° |
| CAJ | CAH | CAL | NAI | 179.1° | 179.9° |
| CAJ | CAH | CAL | CAN | 1.0° | 0.0° |
| CAH | CAJ | CAD | HAD | 179.2° | 180.0° |
| CAH | CAL | NAI | CAK | 178.2° | 180.0° |
| CAH | CAL | NAI | CAN | 180.0° | 179.9° |
| CAH | CAL | CAN | NAO | 179.1° | 180.0° |
| CAH | CAL | NAI | HNAI | 1.8° | 0.1° |
| CAK | NAI | CAL | HNAI | 180.0° | 179.9° |
| CAK | NAI | CAL | CAN | 1.8° | 0.1° |
| NAI | CAK | CAM | NAO | 2.1° | 0.0° |
| CAL | NAI | CAK | CAM | 2.3° | 0.0° |
| NAI | CAL | CAN | NAO | 0.9° | 0.1° |
| NAI | CAL | CAH | HAH | 0.9° | 0.0° |
| CAK | CAM | NAO | CAN | 1.2° | 0.0° |
| CAK | CAM | CAE | HAE | 1.6° | 0.0° |
| CAM | CAK | NAI | HNAI | 177.7° | 179.9° |
| CAL | CAN | NAO | CAM | 0.5° | 0.0° |
| CAL | CAN | CAF | HAF | 179.8° | 180.0° |
| CAN | CAL | CAH | HAH | 179.1° | 179.9° |
| CAN | CAL | NAI | HNAI | 178.2° | 180.0° |
| NAO | CAM | CAE | HAE | 179.6° | 180.0° |
| CAM | NAO | CAG | HAG | 177.9° | 179.9° |
| NAO | CAN | CAF | HAF | 0.4° | 0.0° |
| CAN | NAO | CAG | HAG | 0.4° | 0.1° |
| HAC | CAC | CAE | HAE | 0.8° | 0.3° |
| HAC | CAC | CAG | HAG | 1.8° | 0.2° |
| HAD | CAD | CAF | HAF | 0.1° | 0.0° |
