BPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAF | sing | 1.51Å | 1.53Å | |
| CAF | CAB | sing | 1.53Å | 1.53Å | |
| CAB | CAC | sing | 1.51Å | 1.53Å | |
| CAB | CAA | sing | 1.53Å | 1.53Å | |
| CAC | OAO | doub | 1.21Å | 1.25Å | |
| CAC | OAN | sing | 1.34Å | 1.25Å | |
| CAA | CAG | sing | 1.53Å | 1.53Å | |
| CAG | OAP | sing | 1.43Å | 1.43Å | |
| CAG | OAQ | sing | 1.43Å | 1.43Å | |
| CAG | CAH | sing | 1.53Å | 1.53Å | |
| CAH | NAM | sing | 1.46Å | 1.47Å | |
| NAM | OAS | doub | 1.22Å | 1.42Å | |
| NAM | OAR | sing | 1.22Å | 1.42Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| OAN | HOAN | sing | 0.97Å | 0.95Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| OAP | HOAP | sing | 0.97Å | 0.95Å | |
| OAQ | HOAQ | sing | 0.97Å | 0.95Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAJ | CAK | 120.0° | 120.0° |
| CAJ | CAI | CAE | 120.1° | 120.0° |
| CAI | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAI | HAI | 120.0° | 120.0° |
| CAJ | CAK | CAL | 120.0° | 120.0° |
| CAJ | CAK | CAF | 119.9° | 120.0° |
| CAK | CAJ | HAJ | 120.0° | 120.0° |
| CAI | CAE | CAD | 119.9° | 120.0° |
| CAE | CAI | HAI | 120.0° | 120.0° |
| CAI | CAE | HAE | 120.0° | 120.0° |
| CAE | CAD | CAL | 120.1° | 120.0° |
| CAD | CAE | HAE | 120.0° | 120.0° |
| CAE | CAD | HAD | 120.0° | 120.0° |
| CAD | CAL | CAK | 120.0° | 120.0° |
| CAL | CAD | HAD | 120.0° | 120.0° |
| CAD | CAL | HAL | 120.0° | 120.0° |
| CAL | CAK | CAF | 120.1° | 120.0° |
| CAK | CAL | HAL | 120.0° | 120.0° |
| CAK | CAF | CAB | 110.7° | 109.4° |
| CAK | CAF | HAF | 109.1° | 109.5° |
| CAK | CAF | HAFA | 108.8° | 109.5° |
| CAF | CAB | CAC | 108.9° | 109.5° |
| CAF | CAB | CAA | 109.9° | 109.5° |
| CAB | CAF | HAF | 109.0° | 109.5° |
| CAB | CAF | HAFA | 108.8° | 109.5° |
| CAF | CAB | HAB | 109.7° | 109.5° |
| CAC | CAB | CAA | 110.0° | 109.5° |
| CAB | CAC | OAO | 116.9° | 120.0° |
| CAB | CAC | OAN | 116.9° | 120.0° |
| CAC | CAB | HAB | 109.7° | 109.5° |
| CAB | CAA | CAG | 109.9° | 109.5° |
| CAA | CAB | HAB | 108.7° | 109.5° |
| CAB | CAA | HAA | 109.3° | 109.5° |
| CAB | CAA | HAAA | 109.2° | 109.5° |
| OAO | CAC | OAN | 126.1° | 120.0° |
| CAC | OAN | HOAN | 109.5° | 117.0° |
| CAA | CAG | OAP | 109.1° | 109.5° |
| CAA | CAG | OAQ | 109.9° | 109.5° |
| CAA | CAG | CAH | 110.0° | 109.5° |
| CAG | CAA | HAA | 109.3° | 109.4° |
| CAG | CAA | HAAA | 109.3° | 109.4° |
| OAP | CAG | OAQ | 109.3° | 109.5° |
| OAP | CAG | CAH | 109.3° | 109.4° |
| CAG | OAP | HOAP | 109.5° | 114.0° |
| OAQ | CAG | CAH | 109.2° | 109.5° |
| CAG | OAQ | HOAQ | 109.5° | 114.0° |
| CAG | CAH | NAM | 110.1° | 109.5° |
| CAG | CAH | HAH | 109.3° | 109.4° |
| CAG | CAH | HAHA | 109.1° | 109.5° |
| CAH | NAM | OAS | 120.0° | 120.0° |
| CAH | NAM | OAR | 120.0° | 120.0° |
| NAM | CAH | HAH | 109.2° | 109.5° |
| NAM | CAH | HAHA | 109.1° | 109.5° |
| OAS | NAM | OAR | 120.0° | 120.0° |
| HAF | CAF | HAFA | 110.4° | 109.5° |
| HAA | CAA | HAAA | 109.8° | 109.5° |
| HAH | CAH | HAHA | 110.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAJ | CAK | HAJ | 180.0° | 179.7° |
| CAJ | CAI | CAE | HAI | 180.0° | 179.9° |
| CAJ | CAI | CAE | CAD | 0.0° | 0.0° |
| CAI | CAJ | CAK | CAL | 0.2° | 0.1° |
| CAI | CAJ | CAK | CAF | 178.7° | 179.9° |
| CAJ | CAI | CAE | HAE | 179.9° | 179.9° |
| CAK | CAJ | CAI | CAE | 0.1° | 0.0° |
| CAJ | CAK | CAL | CAD | 0.2° | 0.2° |
| CAJ | CAK | CAL | CAF | 178.8° | 179.8° |
| CAJ | CAK | CAF | CAB | 75.1° | 90.0° |
| CAK | CAJ | CAI | HAI | 179.9° | 179.9° |
| CAJ | CAK | CAL | HAL | 179.8° | 180.0° |
| CAJ | CAK | CAF | HAF | 164.9° | 150.0° |
| CAJ | CAK | CAF | HAFA | 44.3° | 30.0° |
| CAI | CAE | CAD | HAE | 180.0° | 179.9° |
| CAI | CAE | CAD | CAL | 0.0° | 0.0° |
| CAE | CAI | CAJ | HAJ | 179.9° | 179.7° |
| CAI | CAE | CAD | HAD | 180.0° | 179.9° |
| CAE | CAD | CAL | HAD | 180.0° | 180.0° |
| CAE | CAD | CAL | CAK | 0.1° | 0.1° |
| CAD | CAE | CAI | HAI | 180.0° | 180.0° |
| CAE | CAD | CAL | HAL | 179.9° | 180.0° |
| CAD | CAL | CAK | HAL | 180.0° | 179.9° |
| CAD | CAL | CAK | CAF | 178.7° | 180.0° |
| CAL | CAD | CAE | HAE | 180.0° | 180.0° |
| CAL | CAK | CAF | CAB | 103.7° | 90.1° |
| CAL | CAK | CAJ | HAJ | 179.8° | 179.6° |
| CAK | CAL | CAD | HAD | 179.9° | 179.8° |
| CAL | CAK | CAF | HAF | 16.3° | 29.9° |
| CAL | CAK | CAF | HAFA | 136.8° | 149.9° |
| CAK | CAF | CAB | HAF | 120.0° | 120.0° |
| CAK | CAF | CAB | HAFA | 119.5° | 120.0° |
| CAK | CAF | CAB | CAC | 62.0° | 61.9° |
| CAK | CAF | CAB | CAA | 177.5° | 178.1° |
| CAF | CAK | CAJ | HAJ | 1.3° | 0.2° |
| CAF | CAK | CAL | HAL | 1.3° | 0.1° |
| CAK | CAF | HAF | HAFA | 119.5° | 120.0° |
| CAK | CAF | CAB | HAB | 58.0° | 58.1° |
| CAF | CAB | CAC | CAA | 120.5° | 120.0° |
| CAF | CAB | CAC | HAB | 120.0° | 120.0° |
| CAF | CAB | CAA | HAB | 120.0° | 120.0° |
| CAF | CAB | CAC | OAO | 70.3° | 49.8° |
| CAF | CAB | CAC | OAN | 109.5° | 130.1° |
| CAF | CAB | CAA | CAG | 172.8° | 66.8° |
| CAB | CAF | HAF | HAFA | 119.5° | 120.0° |
| CAF | CAB | CAA | HAA | 67.3° | 173.2° |
| CAF | CAB | CAA | HAAA | 52.9° | 53.2° |
| CAC | CAB | CAA | HAB | 120.0° | 120.0° |
| CAB | CAC | OAO | OAN | 179.7° | 180.0° |
| CAC | CAB | CAA | CAG | 67.3° | 173.2° |
| CAC | CAB | CAF | HAF | 58.0° | 58.1° |
| CAC | CAB | CAF | HAFA | 178.5° | 178.1° |
| CAB | CAC | OAN | HOAN | 179.7° | 180.0° |
| CAC | CAB | CAA | HAA | 52.7° | 53.2° |
| CAC | CAB | CAA | HAAA | 172.8° | 66.9° |
| CAA | CAB | CAC | OAO | 50.3° | 70.2° |
| CAA | CAB | CAC | OAN | 129.9° | 109.9° |
| CAB | CAA | CAG | HAA | 120.0° | 120.0° |
| CAB | CAA | CAG | HAAA | 119.8° | 120.0° |
| CAB | CAA | CAG | OAP | 52.7° | 66.8° |
| CAB | CAA | CAG | OAQ | 67.2° | 53.2° |
| CAB | CAA | CAG | CAH | 172.5° | 173.3° |
| CAA | CAB | CAF | HAF | 62.5° | 61.9° |
| CAA | CAB | CAF | HAFA | 58.0° | 58.1° |
| CAB | CAA | HAA | HAAA | 119.8° | 120.1° |
| OAO | CAC | CAB | HAB | 169.7° | 169.8° |
| OAO | CAC | OAN | HOAN | 0.0° | 0.0° |
| OAN | CAC | CAB | HAB | 10.5° | 10.1° |
| CAA | CAG | OAP | OAQ | 120.2° | 120.0° |
| CAA | CAG | OAP | CAH | 120.3° | 120.0° |
| CAA | CAG | OAQ | CAH | 120.8° | 120.0° |
| CAA | CAG | CAH | NAM | 59.4° | 180.0° |
| CAG | CAA | CAB | HAB | 52.7° | 53.1° |
| CAG | CAA | HAA | HAAA | 119.8° | 119.9° |
| CAA | CAG | OAP | HOAP | 157.7° | 59.9° |
| CAA | CAG | OAQ | HOAQ | 44.5° | 60.1° |
| CAA | CAG | CAH | HAH | 60.6° | 60.0° |
| CAA | CAG | CAH | HAHA | 179.1° | 59.9° |
| OAP | CAG | OAQ | CAH | 119.5° | 120.0° |
| OAP | CAG | CAH | NAM | 179.2° | 60.0° |
| OAP | CAG | CAA | HAA | 172.7° | 173.2° |
| OAP | CAG | CAA | HAAA | 67.2° | 53.2° |
| OAP | CAG | OAQ | HOAQ | 75.2° | 179.9° |
| OAP | CAG | CAH | HAH | 59.2° | 180.0° |
| OAP | CAG | CAH | HAHA | 61.1° | 60.1° |
| OAQ | CAG | CAH | NAM | 61.3° | 60.0° |
| OAQ | CAG | CAA | HAA | 52.8° | 66.8° |
| OAQ | CAG | CAA | HAAA | 173.0° | 173.2° |
| OAQ | CAG | OAP | HOAP | 37.5° | 179.9° |
| OAQ | CAG | CAH | HAH | 178.7° | 60.0° |
| OAQ | CAG | CAH | HAHA | 58.4° | 179.9° |
| CAG | CAH | NAM | HAH | 120.0° | 120.0° |
| CAG | CAH | NAM | HAHA | 119.7° | 120.0° |
| CAG | CAH | NAM | OAS | 79.0° | 45.0° |
| CAG | CAH | NAM | OAR | 101.4° | 135.0° |
| CAH | CAG | CAA | HAA | 67.5° | 53.3° |
| CAH | CAG | CAA | HAAA | 52.7° | 66.7° |
| CAH | CAG | OAP | HOAP | 82.0° | 60.0° |
| CAH | CAG | OAQ | HOAQ | 165.3° | 60.0° |
| CAG | CAH | HAH | HAHA | 119.8° | 120.0° |
| CAH | NAM | OAS | OAR | 179.6° | 180.0° |
| NAM | CAH | HAH | HAHA | 119.7° | 120.0° |
| OAS | NAM | CAH | HAH | 161.0° | 75.0° |
| OAS | NAM | CAH | HAHA | 40.8° | 165.0° |
| OAR | NAM | CAH | HAH | 18.6° | 105.0° |
| OAR | NAM | CAH | HAHA | 138.9° | 15.0° |
| HAJ | CAJ | CAI | HAI | 0.1° | 0.3° |
| HAI | CAI | CAE | HAE | 0.0° | 0.0° |
| HAE | CAE | CAD | HAD | 0.0° | 0.0° |
| HAD | CAD | CAL | HAL | 0.1° | 0.0° |
| HAF | CAF | CAB | HAB | 178.1° | 178.1° |
| HAFA | CAF | CAB | HAB | 61.4° | 61.8° |
| HAB | CAB | CAA | HAA | 172.7° | 66.8° |
| HAB | CAB | CAA | HAAA | 67.1° | 173.1° |
