BDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAA | NAB | doub | 1.32Å | 1.32Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| NAB | CAC | sing | 1.32Å | 1.32Å | Aromatic |
| CAC | CAD | doub | 1.40Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAG | sing | 1.48Å | 1.53Å | |
| CAG | OAU | doub | 1.22Å | 1.23Å | |
| CAG | NAH | sing | 1.35Å | 1.34Å | |
| NAH | NAI | sing | 1.40Å | 1.23Å | |
| NAH | HAH | sing | 0.97Å | 1.00Å | |
| NAI | CAJ | doub | 1.30Å | 1.32Å | |
| CAJ | CAK | sing | 1.47Å | 1.39Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | BRAT | sing | 1.89Å | 1.90Å | |
| CAM | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | OAS | sing | 1.36Å | 1.36Å | |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| OAS | HAS | sing | 0.97Å | 0.95Å | |
| CAO | BRAR | sing | 1.89Å | 1.89Å | |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | OAQ | sing | 1.36Å | 1.36Å | |
| OAQ | HAQ | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAD | 119.9° | 118.2° |
| CAF | CAE | HAE | 120.1° | 120.9° |
| CAE | CAF | CAA | 118.4° | 119.3° |
| CAE | CAF | HAF | 120.8° | 120.3° |
| CAD | CAE | HAE | 120.1° | 120.9° |
| CAE | CAD | CAC | 118.3° | 118.9° |
| CAE | CAD | CAG | 119.4° | 120.5° |
| CAA | CAF | HAF | 120.8° | 120.4° |
| CAF | CAA | NAB | 120.2° | 121.1° |
| CAF | CAA | HAA | 119.8° | 119.4° |
| NAB | CAA | HAA | 119.9° | 119.5° |
| CAA | NAB | CAC | 122.9° | 121.9° |
| NAB | CAC | CAD | 120.3° | 120.5° |
| NAB | CAC | HAC | 119.8° | 119.7° |
| CAD | CAC | HAC | 119.9° | 119.7° |
| CAC | CAD | CAG | 121.7° | 120.5° |
| CAD | CAG | OAU | 118.3° | 120.0° |
| CAD | CAG | NAH | 118.2° | 120.0° |
| OAU | CAG | NAH | 123.5° | 120.0° |
| CAG | NAH | NAI | 123.0° | 120.0° |
| CAG | NAH | HAH | 118.5° | 120.0° |
| NAI | NAH | HAH | 118.5° | 119.9° |
| NAH | NAI | CAJ | 120.5° | 120.0° |
| NAI | CAJ | CAK | 129.4° | 120.0° |
| NAI | CAJ | HAJ | 115.3° | 120.0° |
| CAK | CAJ | HAJ | 115.3° | 120.1° |
| CAJ | CAK | CAL | 124.6° | 120.1° |
| CAJ | CAK | CAP | 115.3° | 120.2° |
| CAL | CAK | CAP | 119.8° | 119.7° |
| CAK | CAL | CAM | 119.5° | 119.9° |
| CAK | CAL | HAL | 120.2° | 120.1° |
| CAK | CAP | CAO | 120.5° | 119.8° |
| CAK | CAP | OAQ | 120.2° | 120.1° |
| CAM | CAL | HAL | 120.3° | 120.0° |
| CAL | CAM | BRAT | 123.2° | 119.9° |
| CAL | CAM | CAN | 120.5° | 120.2° |
| BRAT | CAM | CAN | 116.3° | 119.9° |
| CAM | CAN | OAS | 120.1° | 119.9° |
| CAM | CAN | CAO | 119.9° | 120.2° |
| OAS | CAN | CAO | 120.0° | 119.8° |
| CAN | OAS | HAS | 109.5° | 106.8° |
| CAN | CAO | BRAR | 119.6° | 120.0° |
| CAN | CAO | CAP | 119.8° | 120.0° |
| BRAR | CAO | CAP | 120.6° | 120.0° |
| CAO | CAP | OAQ | 119.3° | 120.1° |
| CAP | OAQ | HAQ | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAD | HAE | 180.0° | 179.9° |
| CAE | CAF | CAA | HAF | 180.0° | 180.0° |
| CAE | CAF | CAA | NAB | 0.4° | 0.0° |
| CAE | CAF | CAA | HAA | 179.7° | 180.0° |
| CAF | CAE | CAD | CAC | 0.6° | 0.3° |
| CAF | CAE | CAD | CAG | 171.0° | 180.0° |
| CAD | CAE | CAF | CAA | 0.1° | 0.0° |
| CAD | CAE | CAF | HAF | 179.9° | 179.9° |
| CAE | CAD | CAC | NAB | 0.7° | 0.6° |
| CAE | CAD | CAC | CAG | 171.4° | 179.7° |
| CAE | CAD | CAC | HAC | 179.3° | 180.0° |
| CAE | CAD | CAG | OAU | 35.6° | 0.1° |
| CAE | CAD | CAG | NAH | 146.4° | 180.0° |
| HAE | CAE | CAF | CAA | 179.9° | 179.9° |
| HAE | CAE | CAF | HAF | 0.1° | 0.0° |
| HAE | CAE | CAD | CAC | 179.4° | 179.8° |
| HAE | CAE | CAD | CAG | 9.0° | 0.1° |
| CAF | CAA | NAB | HAA | 180.0° | 180.0° |
| CAF | CAA | NAB | CAC | 0.3° | 0.3° |
| HAF | CAF | CAA | NAB | 179.6° | 180.0° |
| HAF | CAF | CAA | HAA | 0.4° | 0.1° |
| CAA | NAB | CAC | CAD | 0.3° | 0.6° |
| CAA | NAB | CAC | HAC | 179.7° | 180.0° |
| HAA | CAA | NAB | CAC | 179.7° | 179.7° |
| NAB | CAC | CAD | HAC | 180.0° | 179.4° |
| NAB | CAC | CAD | CAG | 170.7° | 179.7° |
| CAC | CAD | CAG | OAU | 135.7° | 179.7° |
| CAC | CAD | CAG | NAH | 42.3° | 0.3° |
| HAC | CAC | CAD | CAG | 9.3° | 0.3° |
| CAD | CAG | OAU | NAH | 177.9° | 180.0° |
| CAD | CAG | NAH | NAI | 161.4° | 180.0° |
| CAD | CAG | NAH | HAH | 18.6° | 0.0° |
| OAU | CAG | NAH | NAI | 16.5° | 0.0° |
| OAU | CAG | NAH | HAH | 163.5° | 180.0° |
| CAG | NAH | NAI | HAH | 180.0° | 180.0° |
| CAG | NAH | NAI | CAJ | 7.8° | 180.0° |
| NAH | NAI | CAJ | CAK | 172.6° | 180.0° |
| NAH | NAI | CAJ | HAJ | 7.4° | 0.0° |
| HAH | NAH | NAI | CAJ | 172.2° | 0.0° |
| NAI | CAJ | CAK | HAJ | 180.0° | 180.0° |
| NAI | CAJ | CAK | CAL | 5.7° | 180.0° |
| NAI | CAJ | CAK | CAP | 179.9° | 0.0° |
| CAJ | CAK | CAL | CAP | 174.2° | 180.0° |
| CAJ | CAK | CAL | CAM | 173.7° | 180.0° |
| CAJ | CAK | CAL | HAL | 6.3° | 0.0° |
| CAJ | CAK | CAP | CAO | 174.1° | 179.8° |
| CAJ | CAK | CAP | OAQ | 6.3° | 0.0° |
| HAJ | CAJ | CAK | CAL | 174.3° | 0.0° |
| HAJ | CAJ | CAK | CAP | 0.1° | 180.0° |
| CAK | CAL | CAM | HAL | 180.0° | 180.0° |
| CAK | CAL | CAM | BRAT | 178.3° | 180.0° |
| CAK | CAL | CAM | CAN | 0.1° | 0.0° |
| CAL | CAK | CAP | CAO | 0.6° | 0.2° |
| CAL | CAK | CAP | OAQ | 179.0° | 180.0° |
| CAP | CAK | CAL | CAM | 0.5° | 0.0° |
| CAP | CAK | CAL | HAL | 179.5° | 180.0° |
| CAK | CAP | CAO | CAN | 0.2° | 0.5° |
| CAK | CAP | CAO | BRAR | 178.5° | 180.0° |
| CAK | CAP | CAO | OAQ | 179.6° | 179.8° |
| CAK | CAP | OAQ | HAQ | 119.7° | 90.0° |
| CAL | CAM | BRAT | CAN | 178.5° | 180.0° |
| CAL | CAM | CAN | OAS | 178.4° | 180.0° |
| CAL | CAM | CAN | CAO | 0.2° | 0.2° |
| HAL | CAL | CAM | BRAT | 1.7° | 0.0° |
| HAL | CAL | CAM | CAN | 179.9° | 180.0° |
| BRAT | CAM | CAN | OAS | 0.1° | 0.0° |
| BRAT | CAM | CAN | CAO | 178.8° | 179.8° |
| CAM | CAN | OAS | CAO | 178.7° | 179.7° |
| CAM | CAN | OAS | HAS | 54.6° | 90.0° |
| CAM | CAN | CAO | BRAR | 178.9° | 180.0° |
| CAM | CAN | CAO | CAP | 0.2° | 0.5° |
| OAS | CAN | CAO | BRAR | 0.2° | 0.3° |
| OAS | CAN | CAO | CAP | 178.5° | 179.8° |
| CAO | CAN | OAS | HAS | 126.7° | 90.3° |
| CAN | CAO | BRAR | CAP | 178.7° | 179.5° |
| CAN | CAO | CAP | OAQ | 179.4° | 179.8° |
| BRAR | CAO | CAP | OAQ | 1.9° | 0.2° |
| CAO | CAP | OAQ | HAQ | 60.7° | 89.8° |
