BVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAM | sing | 1.36Å | 1.35Å | |
| OAB | CAN | sing | 1.36Å | 1.33Å | |
| BR | CAO | sing | 1.89Å | 2.01Å | |
| CAD | CAE | doub | 1.34Å | 1.48Å | |
| CAD | CAP | sing | 1.47Å | 1.44Å | |
| CAE | CAQ | sing | 1.47Å | 1.38Å | |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAO | doub | 1.39Å | 1.36Å | Aromatic |
| CAH | CAP | sing | 1.40Å | 1.41Å | Aromatic |
| CAI | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAM | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAN | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAK | CAQ | doub | 1.40Å | 1.37Å | Aromatic |
| CAL | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAL | CAQ | sing | 1.40Å | 1.36Å | Aromatic |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| 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 | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAM | CAJ | 121.2° | 120.0° |
| OAA | CAM | CAK | 118.0° | 119.9° |
| CAM | OAA | HOAA | 109.5° | 114.0° |
| OAB | CAN | CAJ | 122.3° | 119.9° |
| OAB | CAN | CAL | 115.7° | 119.9° |
| CAN | OAB | HOAB | 109.5° | 114.0° |
| BR | CAO | CAF | 121.5° | 119.9° |
| BR | CAO | CAG | 120.0° | 119.8° |
| CAE | CAD | CAP | 119.1° | 120.0° |
| CAD | CAE | CAQ | 122.9° | 120.0° |
| CAE | CAD | HAD | 120.5° | 120.0° |
| CAD | CAE | HAE | 118.5° | 120.0° |
| CAD | CAP | CAH | 121.6° | 120.1° |
| CAD | CAP | CAI | 122.2° | 120.2° |
| CAP | CAD | HAD | 120.5° | 120.0° |
| CAE | CAQ | CAK | 121.7° | 120.1° |
| CAE | CAQ | CAL | 117.1° | 120.1° |
| CAQ | CAE | HAE | 118.5° | 120.0° |
| CAH | CAF | CAO | 121.2° | 120.2° |
| CAF | CAH | CAP | 121.0° | 119.8° |
| CAH | CAF | HAF | 119.4° | 119.9° |
| CAF | CAH | HAH | 119.5° | 120.1° |
| CAF | CAO | CAG | 118.5° | 120.3° |
| CAO | CAF | HAF | 119.4° | 119.9° |
| CAI | CAG | CAO | 120.6° | 120.2° |
| CAG | CAI | CAP | 122.6° | 119.9° |
| CAI | CAG | HAG | 119.7° | 119.9° |
| CAG | CAI | HAI | 118.7° | 120.1° |
| CAO | CAG | HAG | 119.7° | 119.9° |
| CAH | CAP | CAI | 116.1° | 119.7° |
| CAP | CAH | HAH | 119.5° | 120.1° |
| CAP | CAI | HAI | 118.7° | 120.1° |
| CAM | CAJ | CAN | 117.2° | 120.2° |
| CAJ | CAM | CAK | 120.6° | 120.1° |
| CAM | CAJ | HAJ | 121.4° | 119.9° |
| CAJ | CAN | CAL | 122.0° | 120.1° |
| CAN | CAJ | HAJ | 121.4° | 119.9° |
| CAM | CAK | CAQ | 119.7° | 119.8° |
| CAM | CAK | HAK | 120.2° | 120.1° |
| CAK | CAQ | CAL | 121.1° | 119.8° |
| CAQ | CAK | HAK | 120.2° | 120.0° |
| CAN | CAL | CAQ | 119.2° | 119.9° |
| CAN | CAL | HAL | 120.4° | 120.1° |
| CAQ | CAL | HAL | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAM | CAJ | CAK | 175.1° | 180.0° |
| OAA | CAM | CAJ | CAN | 179.4° | 180.0° |
| OAA | CAM | CAK | CAQ | 179.7° | 180.0° |
| OAA | CAM | CAJ | HAJ | 0.5° | 0.3° |
| OAA | CAM | CAK | HAK | 0.3° | 0.0° |
| OAB | CAN | CAJ | CAM | 178.5° | 179.9° |
| OAB | CAN | CAJ | CAL | 177.7° | 179.9° |
| OAB | CAN | CAL | CAQ | 179.5° | 179.9° |
| OAB | CAN | CAJ | HAJ | 1.5° | 0.3° |
| OAB | CAN | CAL | HAL | 0.5° | 0.1° |
| BR | CAO | CAF | CAH | 178.6° | 180.0° |
| BR | CAO | CAF | CAG | 178.9° | 180.0° |
| BR | CAO | CAG | CAI | 178.8° | 180.0° |
| BR | CAO | CAF | HAF | 1.4° | 0.3° |
| BR | CAO | CAG | HAG | 1.2° | 0.0° |
| CAE | CAD | CAP | HAD | 180.0° | 179.9° |
| CAD | CAE | CAQ | HAE | 180.0° | 180.0° |
| CAE | CAD | CAP | CAH | 160.9° | 180.0° |
| CAE | CAD | CAP | CAI | 21.1° | 0.0° |
| CAD | CAE | CAQ | CAK | 51.5° | 180.0° |
| CAD | CAE | CAQ | CAL | 130.1° | 0.0° |
| CAP | CAD | CAE | CAQ | 178.6° | 180.0° |
| CAD | CAP | CAH | CAF | 179.6° | 180.0° |
| CAD | CAP | CAI | CAG | 179.7° | 180.0° |
| CAD | CAP | CAH | CAI | 178.1° | 180.0° |
| CAP | CAD | CAE | HAE | 1.4° | 0.0° |
| CAD | CAP | CAH | HAH | 0.4° | 0.0° |
| CAD | CAP | CAI | HAI | 0.3° | 0.1° |
| CAE | CAQ | CAK | CAM | 175.6° | 180.0° |
| CAE | CAQ | CAK | CAL | 178.3° | 180.0° |
| CAE | CAQ | CAL | CAN | 177.4° | 180.0° |
| CAQ | CAE | CAD | HAD | 1.4° | 0.1° |
| CAE | CAQ | CAK | HAK | 4.4° | 0.0° |
| CAE | CAQ | CAL | HAL | 2.6° | 0.0° |
| CAH | CAF | CAO | HAF | 180.0° | 179.8° |
| CAH | CAF | CAO | CAG | 0.2° | 0.0° |
| CAF | CAH | CAP | HAH | 180.0° | 180.0° |
| CAF | CAH | CAP | CAI | 1.5° | 0.0° |
| CAF | CAO | CAG | CAI | 0.1° | 0.0° |
| CAO | CAF | CAH | CAP | 0.6° | 0.0° |
| CAF | CAO | CAG | HAG | 179.9° | 180.0° |
| CAO | CAF | CAH | HAH | 179.4° | 180.0° |
| CAI | CAG | CAO | HAG | 180.0° | 180.0° |
| CAG | CAI | CAP | CAH | 1.6° | 0.0° |
| CAG | CAI | CAP | HAI | 180.0° | 180.0° |
| CAO | CAG | CAI | CAP | 0.9° | 0.0° |
| CAG | CAO | CAF | HAF | 179.8° | 179.7° |
| CAO | CAG | CAI | HAI | 179.2° | 179.9° |
| CAH | CAP | CAD | HAD | 19.0° | 0.0° |
| CAP | CAH | CAF | HAF | 179.4° | 179.7° |
| CAH | CAP | CAI | HAI | 178.4° | 179.9° |
| CAI | CAP | CAD | HAD | 159.0° | 180.0° |
| CAP | CAI | CAG | HAG | 179.1° | 180.0° |
| CAI | CAP | CAH | HAH | 178.5° | 180.0° |
| CAM | CAJ | CAN | HAJ | 180.0° | 179.7° |
| CAJ | CAM | CAK | CAQ | 5.0° | 0.0° |
| CAM | CAJ | CAN | CAL | 3.8° | 0.0° |
| CAJ | CAM | OAA | HOAA | 180.0° | 90.0° |
| CAJ | CAM | CAK | HAK | 175.0° | 180.0° |
| CAN | CAJ | CAM | CAK | 5.5° | 0.0° |
| CAJ | CAN | CAL | CAQ | 1.6° | 0.0° |
| CAJ | CAN | OAB | HOAB | 180.0° | 90.1° |
| CAJ | CAN | CAL | HAL | 178.3° | 180.0° |
| CAM | CAK | CAQ | HAK | 180.0° | 180.0° |
| CAM | CAK | CAQ | CAL | 2.7° | 0.0° |
| CAK | CAM | OAA | HOAA | 4.8° | 90.1° |
| CAK | CAM | CAJ | HAJ | 174.5° | 179.7° |
| CAK | CAQ | CAL | CAN | 1.0° | 0.0° |
| CAK | CAQ | CAE | HAE | 128.5° | 0.0° |
| CAK | CAQ | CAL | HAL | 179.0° | 180.0° |
| CAN | CAL | CAQ | HAL | 180.0° | 180.0° |
| CAL | CAN | OAB | HOAB | 2.1° | 90.0° |
| CAL | CAN | CAJ | HAJ | 176.2° | 179.7° |
| CAL | CAQ | CAE | HAE | 49.9° | 180.0° |
| CAL | CAQ | CAK | HAK | 177.3° | 180.0° |
| HAD | CAD | CAE | HAE | 178.6° | 179.9° |
| HAF | CAF | CAH | HAH | 0.6° | 0.2° |
| HAG | CAG | CAI | HAI | 0.9° | 0.1° |
