BCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | CAU | sing | 1.48Å | 1.40Å | Aromatic |
| CAU | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAS | NAO | sing | 1.40Å | 1.35Å | |
| NAO | CAQ | sing | 1.35Å | 1.34Å | |
| CAQ | OAC | doub | 1.22Å | 1.23Å | |
| CAQ | CAR | sing | 1.47Å | 1.54Å | |
| CAR | CAE | sing | 1.43Å | 1.43Å | |
| CAR | CAP | doub | 1.36Å | 1.53Å | |
| CAE | NAB | trip | 1.14Å | 1.14Å | |
| CAP | CAA | sing | 1.51Å | 1.53Å | |
| CAP | OAD | sing | 1.34Å | 1.36Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAI | CAT | 119.7° | 119.8° |
| CAI | CAG | CAF | 120.8° | 120.1° |
| CAG | CAI | HAI | 120.1° | 120.0° |
| CAI | CAG | HAG | 119.6° | 119.9° |
| CAI | CAT | CAJ | 119.0° | 119.8° |
| CAI | CAT | CAU | 123.6° | 120.1° |
| CAT | CAI | HAI | 120.1° | 120.1° |
| CAG | CAF | CAH | 119.8° | 120.2° |
| CAF | CAG | HAG | 119.6° | 119.9° |
| CAG | CAF | HAF | 120.1° | 119.9° |
| CAF | CAH | CAJ | 119.2° | 120.1° |
| CAH | CAF | HAF | 120.1° | 119.9° |
| CAF | CAH | HAH | 120.4° | 119.9° |
| CAH | CAJ | CAT | 121.4° | 119.9° |
| CAJ | CAH | HAH | 120.4° | 120.0° |
| CAH | CAJ | HAJ | 119.3° | 120.0° |
| CAJ | CAT | CAU | 117.0° | 120.1° |
| CAT | CAJ | HAJ | 119.3° | 120.1° |
| CAT | CAU | CAN | 122.1° | 120.0° |
| CAT | CAU | CAM | 118.6° | 120.1° |
| CAN | CAU | CAM | 119.1° | 119.9° |
| CAU | CAN | CAL | 119.7° | 120.0° |
| CAU | CAN | HAN | 120.2° | 120.0° |
| CAU | CAM | CAK | 120.9° | 120.0° |
| CAU | CAM | HAM | 119.5° | 120.0° |
| CAN | CAL | CAS | 120.9° | 120.0° |
| CAL | CAN | HAN | 120.1° | 120.0° |
| CAN | CAL | HAL | 119.5° | 120.0° |
| CAL | CAS | CAK | 119.0° | 120.1° |
| CAL | CAS | NAO | 119.5° | 119.9° |
| CAS | CAL | HAL | 119.5° | 120.0° |
| CAM | CAK | CAS | 120.3° | 120.0° |
| CAK | CAM | HAM | 119.5° | 120.0° |
| CAM | CAK | HAK | 119.9° | 120.0° |
| CAK | CAS | NAO | 121.5° | 119.9° |
| CAS | CAK | HAK | 119.9° | 120.0° |
| CAS | NAO | CAQ | 126.3° | 120.0° |
| CAS | NAO | HNAO | 116.9° | 120.0° |
| NAO | CAQ | OAC | 124.6° | 120.0° |
| NAO | CAQ | CAR | 115.8° | 120.0° |
| CAQ | NAO | HNAO | 116.8° | 120.0° |
| OAC | CAQ | CAR | 119.5° | 120.0° |
| CAQ | CAR | CAE | 118.2° | 120.0° |
| CAQ | CAR | CAP | 122.2° | 120.0° |
| CAE | CAR | CAP | 119.6° | 120.0° |
| CAR | CAE | NAB | 179.8° | 180.0° |
| CAR | CAP | CAA | 120.8° | 120.0° |
| CAR | CAP | OAD | 119.8° | 120.0° |
| CAA | CAP | OAD | 119.4° | 120.0° |
| CAP | CAA | HAA | 109.5° | 109.5° |
| CAP | CAA | HAAA | 109.5° | 109.4° |
| CAP | CAA | HAAB | 109.5° | 109.5° |
| CAP | OAD | HOAD | 109.5° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAI | CAT | HAI | 180.0° | 179.7° |
| CAI | CAG | CAF | HAG | 180.0° | 180.0° |
| CAI | CAG | CAF | CAH | 0.1° | 0.0° |
| CAG | CAI | CAT | CAJ | 3.5° | 0.0° |
| CAG | CAI | CAT | CAU | 176.7° | 180.0° |
| CAI | CAG | CAF | HAF | 180.0° | 180.0° |
| CAT | CAI | CAG | CAF | 1.9° | 0.0° |
| CAI | CAT | CAJ | CAH | 3.2° | 0.0° |
| CAI | CAT | CAJ | CAU | 173.7° | 180.0° |
| CAI | CAT | CAU | CAN | 146.3° | 180.0° |
| CAI | CAT | CAU | CAM | 39.5° | 0.3° |
| CAT | CAI | CAG | HAG | 178.0° | 180.0° |
| CAI | CAT | CAJ | HAJ | 176.7° | 179.9° |
| CAG | CAF | CAH | HAF | 180.0° | 180.0° |
| CAG | CAF | CAH | CAJ | 0.2° | 0.0° |
| CAF | CAG | CAI | HAI | 178.1° | 179.8° |
| CAG | CAF | CAH | HAH | 179.8° | 180.0° |
| CAF | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAF | CAH | CAJ | CAT | 1.4° | 0.0° |
| CAH | CAF | CAG | HAG | 179.9° | 180.0° |
| CAF | CAH | CAJ | HAJ | 178.6° | 180.0° |
| CAH | CAJ | CAT | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAT | CAU | 176.9° | 180.0° |
| CAJ | CAH | CAF | HAF | 179.7° | 180.0° |
| CAJ | CAT | CAU | CAN | 40.3° | 0.0° |
| CAJ | CAT | CAU | CAM | 133.9° | 179.7° |
| CAJ | CAT | CAI | HAI | 176.6° | 179.8° |
| CAT | CAJ | CAH | HAH | 178.6° | 180.0° |
| CAT | CAU | CAN | CAM | 174.2° | 179.8° |
| CAT | CAU | CAN | CAL | 176.4° | 180.0° |
| CAT | CAU | CAM | CAK | 176.9° | 180.0° |
| CAU | CAT | CAI | HAI | 3.3° | 0.2° |
| CAU | CAT | CAJ | HAJ | 3.0° | 0.1° |
| CAT | CAU | CAN | HAN | 3.6° | 0.0° |
| CAT | CAU | CAM | HAM | 3.1° | 0.0° |
| CAU | CAN | CAL | HAN | 180.0° | 180.0° |
| CAU | CAN | CAL | CAS | 0.9° | 0.0° |
| CAN | CAU | CAM | CAK | 2.6° | 0.3° |
| CAU | CAN | CAL | HAL | 179.1° | 180.0° |
| CAN | CAU | CAM | HAM | 177.4° | 179.7° |
| CAM | CAU | CAN | CAL | 2.3° | 0.2° |
| CAU | CAM | CAK | HAM | 180.0° | 180.0° |
| CAU | CAM | CAK | CAS | 1.5° | 0.0° |
| CAM | CAU | CAN | HAN | 177.8° | 179.8° |
| CAU | CAM | CAK | HAK | 178.5° | 180.0° |
| CAN | CAL | CAS | HAL | 180.0° | 180.0° |
| CAN | CAL | CAS | CAK | 0.2° | 0.3° |
| CAN | CAL | CAS | NAO | 178.0° | 180.0° |
| CAL | CAS | CAK | CAM | 0.1° | 0.3° |
| CAL | CAS | CAK | NAO | 177.8° | 179.7° |
| CAL | CAS | NAO | CAQ | 153.1° | 146.6° |
| CAS | CAL | CAN | HAN | 179.1° | 179.9° |
| CAL | CAS | CAK | HAK | 179.9° | 179.7° |
| CAL | CAS | NAO | HNAO | 26.9° | 33.3° |
| CAM | CAK | CAS | HAK | 180.0° | 179.9° |
| CAM | CAK | CAS | NAO | 177.7° | 180.0° |
| CAK | CAS | NAO | CAQ | 29.1° | 33.6° |
| CAK | CAS | CAL | HAL | 179.8° | 179.7° |
| CAS | CAK | CAM | HAM | 178.5° | 180.0° |
| CAK | CAS | NAO | HNAO | 150.9° | 146.4° |
| CAS | NAO | CAQ | HNAO | 180.0° | 180.0° |
| CAS | NAO | CAQ | OAC | 3.3° | 5.2° |
| CAS | NAO | CAQ | CAR | 178.7° | 174.7° |
| NAO | CAS | CAL | HAL | 2.0° | 0.0° |
| NAO | CAS | CAK | HAK | 2.3° | 0.1° |
| NAO | CAQ | OAC | CAR | 177.9° | 179.9° |
| NAO | CAQ | CAR | CAE | 178.3° | 0.1° |
| NAO | CAQ | CAR | CAP | 1.2° | 180.0° |
| OAC | CAQ | CAR | CAE | 0.2° | 180.0° |
| OAC | CAQ | CAR | CAP | 179.3° | 0.0° |
| OAC | CAQ | NAO | HNAO | 176.7° | 174.7° |
| CAQ | CAR | CAE | CAP | 179.5° | 180.0° |
| CAQ | CAR | CAE | NAB | 132.8° | 39.1° |
| CAQ | CAR | CAP | CAA | 179.8° | 179.9° |
| CAQ | CAR | CAP | OAD | 0.2° | 0.0° |
| CAR | CAQ | NAO | HNAO | 1.2° | 5.3° |
| CAE | CAR | CAP | CAA | 0.7° | 0.0° |
| CAE | CAR | CAP | OAD | 179.7° | 180.0° |
| CAP | CAR | CAE | NAB | 46.8° | 141.0° |
| CAR | CAP | CAA | OAD | 179.7° | 180.0° |
| CAR | CAP | CAA | HAA | 14.8° | 0.1° |
| CAR | CAP | CAA | HAAA | 134.8° | 120.0° |
| CAR | CAP | CAA | HAAB | 105.2° | 120.0° |
| CAR | CAP | OAD | HOAD | 52.3° | 180.0° |
| CAP | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAP | CAA | HAA | HAAB | 120.0° | 120.1° |
| CAP | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAP | OAD | HOAD | 127.4° | 0.0° |
| OAD | CAP | CAA | HAA | 164.8° | 180.0° |
| OAD | CAP | CAA | HAAA | 44.8° | 60.0° |
| OAD | CAP | CAA | HAAB | 75.1° | 59.9° |
| HAI | CAI | CAG | HAG | 1.9° | 0.2° |
| HAG | CAG | CAF | HAF | 0.0° | 0.0° |
| HAF | CAF | CAH | HAH | 0.3° | 0.0° |
| HAH | CAH | CAJ | HAJ | 1.4° | 0.1° |
| HAN | CAN | CAL | HAL | 0.9° | 0.0° |
| HAM | CAM | CAK | HAK | 1.5° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
