5E4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | doub | 1.39Å | 1.32Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.53Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | CAH | sing | 1.38Å | 1.53Å | Aromatic |
| CAC | CAJ | doub | 1.39Å | 1.32Å | Aromatic |
| CAE | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | BR | sing | 1.89Å | 1.93Å | |
| CAN | CAM | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAI | doub | 1.40Å | 1.32Å | Aromatic |
| CAL | CAM | sing | 1.39Å | 1.35Å | Aromatic |
| CAL | NAK | sing | 1.40Å | 1.46Å | |
| CAJ | CAI | sing | 1.40Å | 1.52Å | Aromatic |
| CAJ | NAK | sing | 1.39Å | 1.45Å | |
| CAI | CAP | sing | 1.47Å | 1.53Å | |
| CAP | OAQ | doub | 1.22Å | 1.26Å | |
| CAP | OAD | sing | 1.35Å | 1.25Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| NAK | HAK | sing | 0.97Å | 1.00Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 120.3° | 120.4° |
| CAB | CAA | CAH | 119.5° | 120.4° |
| CAB | CAA | HAA | 120.2° | 119.8° |
| CAA | CAB | HAB | 119.9° | 119.8° |
| CAB | CAC | CAJ | 120.2° | 120.0° |
| CAC | CAB | HAB | 119.9° | 119.7° |
| CAB | CAC | HAC | 119.9° | 120.0° |
| CAG | CAF | CAE | 119.0° | 120.1° |
| CAF | CAG | CAN | 118.7° | 120.1° |
| CAF | CAG | HAG | 120.7° | 119.9° |
| CAG | CAF | HAF | 120.5° | 119.9° |
| CAF | CAE | CAL | 121.0° | 119.9° |
| CAE | CAF | HAF | 120.5° | 119.9° |
| CAF | CAE | HAE | 119.5° | 120.0° |
| CAG | CAN | BR | 123.1° | 120.0° |
| CAG | CAN | CAM | 122.0° | 120.0° |
| CAN | CAG | HAG | 120.7° | 119.9° |
| CAA | CAH | CAI | 119.9° | 119.9° |
| CAA | CAH | HAH | 120.0° | 120.0° |
| CAH | CAA | HAA | 120.2° | 119.8° |
| CAC | CAJ | CAI | 119.6° | 119.6° |
| CAC | CAJ | NAK | 123.4° | 120.2° |
| CAJ | CAC | HAC | 119.9° | 120.0° |
| CAE | CAL | CAM | 119.2° | 119.9° |
| CAE | CAL | NAK | 123.3° | 120.0° |
| CAL | CAE | HAE | 119.5° | 120.1° |
| BR | CAN | CAM | 114.9° | 120.0° |
| CAN | CAM | CAL | 120.0° | 119.9° |
| CAN | CAM | HAM | 120.0° | 120.0° |
| CAH | CAI | CAJ | 120.5° | 119.6° |
| CAH | CAI | CAP | 121.9° | 120.2° |
| CAI | CAH | HAH | 120.0° | 120.1° |
| CAM | CAL | NAK | 117.3° | 120.1° |
| CAL | CAM | HAM | 120.0° | 120.1° |
| CAL | NAK | CAJ | 124.9° | 120.0° |
| CAL | NAK | HAK | 117.6° | 119.9° |
| CAI | CAJ | NAK | 117.0° | 120.2° |
| CAJ | CAI | CAP | 117.6° | 120.2° |
| CAJ | NAK | HAK | 117.5° | 120.0° |
| CAI | CAP | OAQ | 121.6° | 120.0° |
| CAI | CAP | OAD | 119.3° | 120.0° |
| OAQ | CAP | OAD | 119.2° | 120.0° |
| CAP | OAD | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAB | CAA | CAH | HAA | 180.0° | 180.0° |
| CAA | CAB | CAC | CAJ | 0.2° | 0.3° |
| CAB | CAA | CAH | CAI | 1.1° | 0.1° |
| CAB | CAA | CAH | HAH | 178.9° | 180.0° |
| CAA | CAB | CAC | HAC | 179.8° | 180.0° |
| CAC | CAB | CAA | CAH | 0.6° | 0.0° |
| CAB | CAC | CAJ | HAC | 180.0° | 179.7° |
| CAB | CAC | CAJ | CAI | 0.3° | 0.6° |
| CAB | CAC | CAJ | NAK | 179.7° | 180.0° |
| CAC | CAB | CAA | HAA | 179.5° | 180.0° |
| CAG | CAF | CAE | HAF | 180.0° | 179.7° |
| CAF | CAG | CAN | HAG | 180.0° | 180.0° |
| CAG | CAF | CAE | CAL | 1.7° | 0.5° |
| CAF | CAG | CAN | BR | 178.7° | 180.0° |
| CAF | CAG | CAN | CAM | 2.0° | 0.0° |
| CAG | CAF | CAE | HAE | 178.3° | 180.0° |
| CAE | CAF | CAG | CAN | 1.4° | 0.3° |
| CAF | CAE | CAL | HAE | 180.0° | 179.5° |
| CAF | CAE | CAL | CAM | 2.5° | 0.5° |
| CAF | CAE | CAL | NAK | 178.4° | 179.8° |
| CAE | CAF | CAG | HAG | 178.6° | 179.7° |
| CAG | CAN | BR | CAM | 179.4° | 180.0° |
| CAG | CAN | CAM | CAL | 2.8° | 0.0° |
| CAG | CAN | CAM | HAM | 177.2° | 180.0° |
| CAN | CAG | CAF | HAF | 178.6° | 180.0° |
| CAA | CAH | CAI | HAH | 180.0° | 179.9° |
| CAA | CAH | CAI | CAJ | 1.2° | 0.4° |
| CAA | CAH | CAI | CAP | 179.4° | 180.0° |
| CAH | CAA | CAB | HAB | 179.4° | 180.0° |
| CAC | CAJ | CAI | CAH | 0.8° | 0.6° |
| CAC | CAJ | NAK | CAL | 23.0° | 98.6° |
| CAC | CAJ | CAI | NAK | 180.0° | 179.4° |
| CAC | CAJ | CAI | CAP | 179.8° | 179.7° |
| CAJ | CAC | CAB | HAB | 179.8° | 179.7° |
| CAC | CAJ | NAK | HAK | 156.9° | 81.3° |
| CAE | CAL | CAM | CAN | 3.0° | 0.2° |
| CAE | CAL | CAM | NAK | 176.2° | 179.7° |
| CAE | CAL | NAK | CAJ | 121.7° | 1.8° |
| CAE | CAL | NAK | HAK | 58.3° | 178.2° |
| CAE | CAL | CAM | HAM | 177.0° | 179.8° |
| CAL | CAE | CAF | HAF | 178.3° | 179.8° |
| BR | CAN | CAM | CAL | 177.8° | 180.0° |
| BR | CAN | CAM | HAM | 2.2° | 0.0° |
| BR | CAN | CAG | HAG | 1.3° | 0.0° |
| CAN | CAM | CAL | HAM | 180.0° | 180.0° |
| CAN | CAM | CAL | NAK | 179.2° | 179.9° |
| CAM | CAN | CAG | HAG | 178.0° | 180.0° |
| CAH | CAI | CAJ | CAP | 179.4° | 179.7° |
| CAH | CAI | CAJ | NAK | 179.1° | 180.0° |
| CAH | CAI | CAP | OAQ | 15.0° | 174.4° |
| CAH | CAI | CAP | OAD | 164.8° | 5.5° |
| CAI | CAH | CAA | HAA | 178.9° | 179.9° |
| CAM | CAL | NAK | CAJ | 62.3° | 178.0° |
| CAM | CAL | NAK | HAK | 117.7° | 2.1° |
| CAM | CAL | CAE | HAE | 177.5° | 180.0° |
| CAL | NAK | CAJ | CAI | 156.9° | 80.8° |
| CAL | NAK | CAJ | HAK | 180.0° | 180.0° |
| NAK | CAL | CAM | HAM | 0.8° | 0.0° |
| NAK | CAL | CAE | HAE | 1.5° | 0.3° |
| CAJ | CAI | CAP | OAQ | 164.4° | 5.2° |
| CAJ | CAI | CAP | OAD | 15.9° | 174.8° |
| CAJ | CAI | CAH | HAH | 178.8° | 179.7° |
| CAI | CAJ | CAC | HAC | 179.7° | 179.7° |
| CAI | CAJ | NAK | HAK | 23.1° | 99.2° |
| NAK | CAJ | CAI | CAP | 0.2° | 0.3° |
| NAK | CAJ | CAC | HAC | 0.3° | 0.3° |
| CAI | CAP | OAQ | OAD | 179.8° | 180.0° |
| CAI | CAP | OAD | H1 | 179.8° | 179.9° |
| CAP | CAI | CAH | HAH | 0.6° | 0.1° |
| OAQ | CAP | OAD | H1 | 0.0° | 0.1° |
| HAH | CAH | CAA | HAA | 1.1° | 0.0° |
| HAA | CAA | CAB | HAB | 0.5° | 0.0° |
| HAB | CAB | CAC | HAC | 0.2° | 0.0° |
| HAG | CAG | CAF | HAF | 1.4° | 0.0° |
| HAF | CAF | CAE | HAE | 1.7° | 0.3° |
