3BE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAU | sing | 1.40Å | 1.40Å | Aromatic |
| CAP | BRAD | sing | 1.89Å | 1.88Å | |
| CAP | CAI | sing | 1.39Å | 1.38Å | Aromatic |
| CAI | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAU | doub | 1.40Å | 1.38Å | Aromatic |
| CAU | CAO | sing | 1.48Å | 1.54Å | |
| CAO | OAA | doub | 1.22Å | 1.23Å | |
| CAO | NAN | sing | 1.35Å | 1.34Å | |
| NAN | NAM | sing | 1.40Å | 1.24Å | |
| NAM | CAG | doub | 1.30Å | 1.32Å | |
| CAG | CAT | sing | 1.47Å | 1.40Å | |
| CAT | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAT | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | BRAE | sing | 1.89Å | 1.90Å | |
| CAQ | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | OAB | sing | 1.36Å | 1.35Å | |
| CAR | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | BRAF | sing | 1.89Å | 1.89Å | |
| CAV | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | OAC | sing | 1.36Å | 1.35Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAL | HAL | 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) |
| CAP | CAK | CAU | 120.5° | 119.8° |
| CAK | CAP | BRAD | 122.6° | 120.0° |
| CAK | CAP | CAI | 119.9° | 120.1° |
| CAP | CAK | HAK | 119.7° | 120.0° |
| CAK | CAU | CAJ | 118.8° | 119.7° |
| CAK | CAU | CAO | 123.2° | 120.1° |
| CAU | CAK | HAK | 119.8° | 120.1° |
| BRAD | CAP | CAI | 117.5° | 119.9° |
| CAP | CAI | CAH | 119.8° | 120.2° |
| CAP | CAI | HAI | 120.1° | 119.9° |
| CAI | CAH | CAJ | 120.4° | 120.2° |
| CAH | CAI | HAI | 120.1° | 119.8° |
| CAI | CAH | HAH | 119.8° | 119.9° |
| CAH | CAJ | CAU | 120.6° | 119.9° |
| CAJ | CAH | HAH | 119.8° | 119.9° |
| CAH | CAJ | HAJ | 119.7° | 120.1° |
| CAJ | CAU | CAO | 117.9° | 120.1° |
| CAU | CAJ | HAJ | 119.7° | 120.1° |
| CAU | CAO | OAA | 119.9° | 120.0° |
| CAU | CAO | NAN | 116.5° | 120.0° |
| OAA | CAO | NAN | 123.2° | 120.0° |
| CAO | NAN | NAM | 121.5° | 120.1° |
| CAO | NAN | HNAN | 119.2° | 120.0° |
| NAN | NAM | CAG | 120.3° | 120.1° |
| NAM | NAN | HNAN | 119.2° | 119.9° |
| NAM | CAG | CAT | 125.3° | 120.0° |
| NAM | CAG | HAG | 117.3° | 119.9° |
| CAG | CAT | CAL | 123.0° | 120.1° |
| CAG | CAT | CAS | 117.6° | 120.1° |
| CAT | CAG | HAG | 117.3° | 120.0° |
| CAL | CAT | CAS | 119.3° | 119.7° |
| CAT | CAL | CAQ | 120.2° | 119.9° |
| CAT | CAL | HAL | 119.9° | 120.0° |
| CAT | CAS | CAV | 120.7° | 119.8° |
| CAT | CAS | OAC | 119.6° | 120.1° |
| CAL | CAQ | BRAE | 122.2° | 119.9° |
| CAL | CAQ | CAR | 119.5° | 120.2° |
| CAQ | CAL | HAL | 119.9° | 120.0° |
| BRAE | CAQ | CAR | 118.4° | 119.9° |
| CAQ | CAR | OAB | 119.9° | 119.9° |
| CAQ | CAR | CAV | 120.6° | 120.3° |
| OAB | CAR | CAV | 119.5° | 119.9° |
| CAR | OAB | HOAB | 109.5° | 114.0° |
| CAR | CAV | BRAF | 119.9° | 120.0° |
| CAR | CAV | CAS | 119.6° | 120.0° |
| BRAF | CAV | CAS | 120.5° | 120.0° |
| CAV | CAS | OAC | 119.7° | 120.1° |
| CAS | OAC | HOAC | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAK | CAU | HAK | 180.0° | 179.7° |
| CAK | CAP | BRAD | CAI | 179.7° | 180.0° |
| CAK | CAP | CAI | CAH | 0.1° | 0.0° |
| CAP | CAK | CAU | CAJ | 1.5° | 0.0° |
| CAP | CAK | CAU | CAO | 178.1° | 180.0° |
| CAK | CAP | CAI | HAI | 179.9° | 180.0° |
| CAU | CAK | CAP | BRAD | 178.9° | 180.0° |
| CAU | CAK | CAP | CAI | 0.8° | 0.0° |
| CAK | CAU | CAJ | CAH | 1.3° | 0.1° |
| CAK | CAU | CAJ | CAO | 176.8° | 180.0° |
| CAK | CAU | CAO | OAA | 33.9° | 0.0° |
| CAK | CAU | CAO | NAN | 152.7° | 180.0° |
| CAK | CAU | CAJ | HAJ | 178.7° | 179.9° |
| BRAD | CAP | CAI | CAH | 179.7° | 180.0° |
| BRAD | CAP | CAK | HAK | 1.1° | 0.3° |
| BRAD | CAP | CAI | HAI | 0.3° | 0.0° |
| CAP | CAI | CAH | HAI | 180.0° | 180.0° |
| CAP | CAI | CAH | CAJ | 0.2° | 0.0° |
| CAI | CAP | CAK | HAK | 179.2° | 179.7° |
| CAP | CAI | CAH | HAH | 179.8° | 180.0° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAU | 0.5° | 0.1° |
| CAI | CAH | CAJ | HAJ | 179.5° | 179.9° |
| CAH | CAJ | CAU | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAU | CAO | 178.2° | 179.9° |
| CAJ | CAH | CAI | HAI | 179.8° | 180.0° |
| CAJ | CAU | CAO | OAA | 142.8° | 180.0° |
| CAJ | CAU | CAO | NAN | 30.6° | 0.0° |
| CAJ | CAU | CAK | HAK | 178.5° | 179.8° |
| CAU | CAJ | CAH | HAH | 179.5° | 179.9° |
| CAU | CAO | OAA | NAN | 173.0° | 180.0° |
| CAU | CAO | NAN | NAM | 177.5° | 180.0° |
| CAO | CAU | CAK | HAK | 1.9° | 0.3° |
| CAO | CAU | CAJ | HAJ | 1.8° | 0.0° |
| CAU | CAO | NAN | HNAN | 2.5° | 0.0° |
| OAA | CAO | NAN | NAM | 4.3° | 0.0° |
| OAA | CAO | NAN | HNAN | 175.7° | 180.0° |
| CAO | NAN | NAM | HNAN | 180.0° | 180.0° |
| CAO | NAN | NAM | CAG | 0.8° | 180.0° |
| NAN | NAM | CAG | CAT | 176.1° | 180.0° |
| NAN | NAM | CAG | HAG | 3.9° | 0.0° |
| NAM | CAG | CAT | HAG | 180.0° | 180.0° |
| NAM | CAG | CAT | CAL | 5.9° | 180.0° |
| NAM | CAG | CAT | CAS | 176.8° | 0.3° |
| CAG | NAM | NAN | HNAN | 179.2° | 0.0° |
| CAG | CAT | CAL | CAS | 177.2° | 179.7° |
| CAG | CAT | CAL | CAQ | 178.3° | 180.0° |
| CAG | CAT | CAS | CAV | 178.5° | 179.8° |
| CAG | CAT | CAS | OAC | 1.9° | 0.0° |
| CAG | CAT | CAL | HAL | 1.7° | 0.0° |
| CAT | CAL | CAQ | HAL | 180.0° | 180.0° |
| CAT | CAL | CAQ | BRAE | 179.4° | 180.0° |
| CAT | CAL | CAQ | CAR | 0.5° | 0.0° |
| CAL | CAT | CAS | CAV | 1.1° | 0.6° |
| CAL | CAT | CAS | OAC | 179.2° | 179.7° |
| CAL | CAT | CAG | HAG | 174.1° | 0.0° |
| CAS | CAT | CAL | CAQ | 1.1° | 0.3° |
| CAT | CAS | CAV | CAR | 0.5° | 0.5° |
| CAT | CAS | CAV | BRAF | 179.6° | 179.8° |
| CAT | CAS | CAV | OAC | 179.7° | 179.7° |
| CAS | CAT | CAG | HAG | 3.2° | 179.7° |
| CAS | CAT | CAL | HAL | 178.9° | 179.7° |
| CAT | CAS | OAC | HOAC | 117.6° | 89.9° |
| CAL | CAQ | BRAE | CAR | 179.9° | 180.0° |
| CAL | CAQ | CAR | OAB | 180.0° | 180.0° |
| CAL | CAQ | CAR | CAV | 0.1° | 0.0° |
| BRAE | CAQ | CAR | OAB | 0.1° | 0.0° |
| BRAE | CAQ | CAR | CAV | 180.0° | 180.0° |
| BRAE | CAQ | CAL | HAL | 0.6° | 0.0° |
| CAQ | CAR | OAB | CAV | 179.8° | 180.0° |
| CAQ | CAR | CAV | BRAF | 179.7° | 180.0° |
| CAQ | CAR | CAV | CAS | 0.1° | 0.2° |
| CAR | CAQ | CAL | HAL | 179.5° | 180.0° |
| CAQ | CAR | OAB | HOAB | 58.2° | 90.0° |
| OAB | CAR | CAV | BRAF | 0.1° | 0.0° |
| OAB | CAR | CAV | CAS | 180.0° | 179.7° |
| CAR | CAV | BRAF | CAS | 179.9° | 179.7° |
| CAR | CAV | CAS | OAC | 179.8° | 179.8° |
| CAV | CAR | OAB | HOAB | 122.0° | 89.9° |
| BRAF | CAV | CAS | OAC | 0.0° | 0.0° |
| CAV | CAS | OAC | HOAC | 62.7° | 89.8° |
| HAI | CAI | CAH | HAH | 0.2° | 0.0° |
| HAH | CAH | CAJ | HAJ | 0.5° | 0.0° |
