2BC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAY | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAY | CAK | sing | 1.41Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.42Å | 1.39Å | Aromatic |
| CAK | CAH | doub | 1.36Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| CAJ | CAX | sing | 1.40Å | 1.39Å | Aromatic |
| CAX | CAL | doub | 1.41Å | 1.39Å | Aromatic |
| CAL | CAI | sing | 1.36Å | 1.39Å | Aromatic |
| CAI | CAV | doub | 1.41Å | 1.39Å | Aromatic |
| CAV | CAQ | sing | 1.48Å | 1.53Å | |
| CAQ | OAA | doub | 1.22Å | 1.23Å | |
| CAQ | NAP | sing | 1.35Å | 1.33Å | |
| NAP | NAO | sing | 1.40Å | 1.23Å | |
| NAO | CAF | doub | 1.30Å | 1.32Å | |
| CAF | CAU | sing | 1.47Å | 1.39Å | |
| CAU | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.40Å | 1.39Å | Aromatic |
| CAM | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | BRAD | sing | 1.89Å | 1.89Å | |
| CAR | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | OAB | sing | 1.36Å | 1.36Å | |
| CAS | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | BRAE | sing | 1.89Å | 1.89Å | |
| CAW | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | OAC | sing | 1.36Å | 1.36Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| NAP | HNAP | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAY | CAN | CAV | 120.3° | 119.5° |
| CAN | CAY | CAK | 119.9° | 121.1° |
| CAN | CAY | CAX | 119.7° | 119.5° |
| CAY | CAN | HAN | 119.9° | 120.3° |
| CAN | CAV | CAI | 120.1° | 120.5° |
| CAN | CAV | CAQ | 118.3° | 119.8° |
| CAV | CAN | HAN | 119.8° | 120.3° |
| CAK | CAY | CAX | 120.4° | 119.4° |
| CAY | CAK | CAH | 120.0° | 119.6° |
| CAY | CAK | HAK | 120.0° | 120.2° |
| CAY | CAX | CAJ | 119.6° | 119.3° |
| CAY | CAX | CAL | 120.0° | 119.7° |
| CAK | CAH | CAG | 119.7° | 121.0° |
| CAH | CAK | HAK | 120.0° | 120.2° |
| CAK | CAH | HAH | 120.1° | 119.5° |
| CAH | CAG | CAJ | 120.3° | 121.0° |
| CAG | CAH | HAH | 120.1° | 119.5° |
| CAH | CAG | HAG | 119.9° | 119.5° |
| CAG | CAJ | CAX | 120.0° | 119.7° |
| CAJ | CAG | HAG | 119.9° | 119.5° |
| CAG | CAJ | HAJ | 120.0° | 120.1° |
| CAJ | CAX | CAL | 120.4° | 121.0° |
| CAX | CAJ | HAJ | 120.0° | 120.2° |
| CAX | CAL | CAI | 120.3° | 120.0° |
| CAX | CAL | HAL | 119.8° | 120.0° |
| CAL | CAI | CAV | 119.5° | 120.9° |
| CAI | CAL | HAL | 119.8° | 120.0° |
| CAL | CAI | HAI | 120.2° | 119.6° |
| CAI | CAV | CAQ | 121.3° | 119.8° |
| CAV | CAI | HAI | 120.2° | 119.5° |
| CAV | CAQ | OAA | 119.2° | 120.0° |
| CAV | CAQ | NAP | 116.2° | 120.0° |
| OAA | CAQ | NAP | 124.4° | 120.0° |
| CAQ | NAP | NAO | 121.2° | 120.0° |
| CAQ | NAP | HNAP | 119.4° | 120.0° |
| NAP | NAO | CAF | 120.3° | 120.0° |
| NAO | NAP | HNAP | 119.4° | 120.0° |
| NAO | CAF | CAU | 122.2° | 120.0° |
| NAO | CAF | HAF | 118.9° | 120.0° |
| CAF | CAU | CAM | 120.2° | 120.1° |
| CAF | CAU | CAT | 119.2° | 120.2° |
| CAU | CAF | HAF | 118.9° | 120.0° |
| CAM | CAU | CAT | 120.4° | 119.7° |
| CAU | CAM | CAR | 119.4° | 120.0° |
| CAU | CAM | HAM | 120.3° | 120.1° |
| CAU | CAT | CAW | 119.8° | 119.8° |
| CAU | CAT | OAC | 120.4° | 120.1° |
| CAM | CAR | BRAD | 121.4° | 119.9° |
| CAM | CAR | CAS | 120.5° | 120.2° |
| CAR | CAM | HAM | 120.3° | 120.0° |
| BRAD | CAR | CAS | 117.9° | 119.9° |
| CAR | CAS | OAB | 120.3° | 119.8° |
| CAR | CAS | CAW | 119.8° | 120.3° |
| OAB | CAS | CAW | 119.9° | 119.9° |
| CAS | OAB | HOAB | 109.5° | 114.0° |
| CAS | CAW | BRAE | 118.6° | 120.0° |
| CAS | CAW | CAT | 120.1° | 120.0° |
| BRAE | CAW | CAT | 121.3° | 120.0° |
| CAW | CAT | OAC | 119.7° | 120.1° |
| CAT | OAC | HOAC | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAY | CAN | CAV | HAN | 180.0° | 179.7° |
| CAN | CAY | CAK | CAX | 179.5° | 179.9° |
| CAN | CAY | CAK | CAH | 179.2° | 179.9° |
| CAN | CAY | CAX | CAJ | 179.0° | 180.0° |
| CAN | CAY | CAX | CAL | 0.6° | 0.0° |
| CAY | CAN | CAV | CAI | 0.8° | 0.0° |
| CAY | CAN | CAV | CAQ | 174.2° | 180.0° |
| CAN | CAY | CAK | HAK | 0.8° | 0.1° |
| CAV | CAN | CAY | CAK | 179.5° | 180.0° |
| CAV | CAN | CAY | CAX | 0.0° | 0.0° |
| CAN | CAV | CAI | CAL | 0.9° | 0.0° |
| CAN | CAV | CAI | CAQ | 174.8° | 180.0° |
| CAN | CAV | CAQ | OAA | 23.4° | 0.0° |
| CAN | CAV | CAQ | NAP | 160.5° | 180.0° |
| CAN | CAV | CAI | HAI | 179.1° | 180.0° |
| CAY | CAK | CAH | HAK | 180.0° | 180.0° |
| CAY | CAK | CAH | CAG | 0.0° | 0.0° |
| CAK | CAY | CAX | CAJ | 0.5° | 0.1° |
| CAK | CAY | CAX | CAL | 179.9° | 180.0° |
| CAK | CAY | CAN | HAN | 0.5° | 0.2° |
| CAY | CAK | CAH | HAH | 180.0° | 180.0° |
| CAX | CAY | CAK | CAH | 0.3° | 0.0° |
| CAY | CAX | CAJ | CAG | 0.4° | 0.1° |
| CAY | CAX | CAJ | CAL | 179.6° | 180.0° |
| CAY | CAX | CAL | CAI | 0.5° | 0.0° |
| CAX | CAY | CAN | HAN | 180.0° | 179.7° |
| CAX | CAY | CAK | HAK | 179.7° | 180.0° |
| CAY | CAX | CAJ | HAJ | 179.6° | 179.9° |
| CAY | CAX | CAL | HAL | 179.5° | 180.0° |
| CAK | CAH | CAG | HAH | 180.0° | 180.0° |
| CAK | CAH | CAG | CAJ | 0.1° | 0.0° |
| CAK | CAH | CAG | HAG | 179.9° | 179.9° |
| CAH | CAG | CAJ | HAG | 180.0° | 179.9° |
| CAH | CAG | CAJ | CAX | 0.1° | 0.1° |
| CAG | CAH | CAK | HAK | 180.0° | 180.0° |
| CAH | CAG | CAJ | HAJ | 179.9° | 180.0° |
| CAG | CAJ | CAX | HAJ | 180.0° | 180.0° |
| CAG | CAJ | CAX | CAL | 180.0° | 180.0° |
| CAJ | CAG | CAH | HAH | 179.9° | 180.0° |
| CAJ | CAX | CAL | CAI | 179.1° | 180.0° |
| CAX | CAJ | CAG | HAG | 179.9° | 180.0° |
| CAJ | CAX | CAL | HAL | 0.9° | 0.0° |
| CAX | CAL | CAI | HAL | 180.0° | 180.0° |
| CAX | CAL | CAI | CAV | 0.2° | 0.0° |
| CAL | CAX | CAJ | HAJ | 0.0° | 0.0° |
| CAX | CAL | CAI | HAI | 179.8° | 180.0° |
| CAL | CAI | CAV | HAI | 180.0° | 179.9° |
| CAL | CAI | CAV | CAQ | 173.9° | 180.0° |
| CAI | CAV | CAQ | OAA | 151.5° | 180.0° |
| CAI | CAV | CAQ | NAP | 24.6° | 0.0° |
| CAI | CAV | CAN | HAN | 179.3° | 179.7° |
| CAV | CAI | CAL | HAL | 179.8° | 180.0° |
| CAV | CAQ | OAA | NAP | 175.7° | 180.0° |
| CAV | CAQ | NAP | NAO | 179.2° | 180.0° |
| CAQ | CAV | CAN | HAN | 5.8° | 0.3° |
| CAQ | CAV | CAI | HAI | 6.1° | 0.1° |
| CAV | CAQ | NAP | HNAP | 0.8° | 0.0° |
| OAA | CAQ | NAP | NAO | 4.9° | 0.0° |
| OAA | CAQ | NAP | HNAP | 175.0° | 180.0° |
| CAQ | NAP | NAO | HNAP | 180.0° | 180.0° |
| CAQ | NAP | NAO | CAF | 1.0° | 180.0° |
| NAP | NAO | CAF | CAU | 179.3° | 180.0° |
| NAP | NAO | CAF | HAF | 0.7° | 0.1° |
| NAO | CAF | CAU | HAF | 180.0° | 179.9° |
| NAO | CAF | CAU | CAM | 5.9° | 180.0° |
| NAO | CAF | CAU | CAT | 179.5° | 0.3° |
| CAF | NAO | NAP | HNAP | 179.0° | 0.0° |
| CAF | CAU | CAM | CAT | 174.5° | 179.7° |
| CAF | CAU | CAM | CAR | 173.6° | 180.0° |
| CAF | CAU | CAT | CAW | 173.5° | 179.8° |
| CAF | CAU | CAT | OAC | 7.8° | 0.0° |
| CAF | CAU | CAM | HAM | 6.4° | 0.0° |
| CAU | CAM | CAR | HAM | 180.0° | 180.0° |
| CAU | CAM | CAR | BRAD | 176.2° | 180.0° |
| CAU | CAM | CAR | CAS | 0.3° | 0.0° |
| CAM | CAU | CAT | CAW | 1.0° | 0.5° |
| CAM | CAU | CAT | OAC | 177.6° | 179.7° |
| CAM | CAU | CAF | HAF | 174.1° | 0.1° |
| CAT | CAU | CAM | CAR | 0.9° | 0.2° |
| CAU | CAT | CAW | CAS | 0.0° | 0.5° |
| CAU | CAT | CAW | BRAE | 177.6° | 179.8° |
| CAU | CAT | CAW | OAC | 178.7° | 179.8° |
| CAT | CAU | CAF | HAF | 0.5° | 179.8° |
| CAT | CAU | CAM | HAM | 179.1° | 179.7° |
| CAU | CAT | OAC | HOAC | 124.8° | 90.1° |
| CAM | CAR | BRAD | CAS | 176.5° | 180.0° |
| CAM | CAR | CAS | OAB | 176.2° | 180.0° |
| CAM | CAR | CAS | CAW | 1.3° | 0.0° |
| BRAD | CAR | CAS | OAB | 7.2° | 0.0° |
| BRAD | CAR | CAS | CAW | 175.3° | 180.0° |
| BRAD | CAR | CAM | HAM | 3.8° | 0.0° |
| CAR | CAS | OAB | CAW | 177.5° | 180.0° |
| CAR | CAS | CAW | BRAE | 176.5° | 179.9° |
| CAR | CAS | CAW | CAT | 1.1° | 0.2° |
| CAS | CAR | CAM | HAM | 179.7° | 180.0° |
| CAR | CAS | OAB | HOAB | 52.3° | 90.0° |
| OAB | CAS | CAW | BRAE | 6.0° | 0.1° |
| OAB | CAS | CAW | CAT | 176.4° | 179.8° |
| CAS | CAW | BRAE | CAT | 177.6° | 179.7° |
| CAS | CAW | CAT | OAC | 178.7° | 179.7° |
| CAW | CAS | OAB | HOAB | 130.1° | 90.0° |
| BRAE | CAW | CAT | OAC | 1.1° | 0.0° |
| CAW | CAT | OAC | HOAC | 56.5° | 89.7° |
| HAK | CAK | CAH | HAH | 0.0° | 0.0° |
| HAH | CAH | CAG | HAG | 0.1° | 0.0° |
| HAG | CAG | CAJ | HAJ | 0.1° | 0.0° |
| HAL | CAL | CAI | HAI | 0.2° | 0.1° |
