LJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAQ | sing | 1.40Å | 1.38Å | Aromatic |
| CAM | BRAB | sing | 1.89Å | 1.90Å | |
| CAM | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | OAA | sing | 1.36Å | 1.36Å | |
| CAO | CAN | doub | 1.39Å | 1.38Å | Aromatic |
| CAN | BRAC | sing | 1.89Å | 1.88Å | |
| CAN | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAQ | doub | 1.40Å | 1.38Å | Aromatic |
| CAQ | CAE | sing | 1.47Å | 1.40Å | |
| CAE | CAD | doub | 1.34Å | 1.40Å | |
| CAD | CAP | sing | 1.47Å | 1.41Å | |
| CAP | CAI | doub | 1.40Å | 1.41Å | Aromatic |
| CAP | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAK | CAQ | 120.0° | 119.9° |
| CAK | CAM | BRAB | 118.6° | 120.0° |
| CAK | CAM | CAO | 120.8° | 120.1° |
| CAM | CAK | HAK | 120.0° | 120.1° |
| CAK | CAQ | CAL | 119.0° | 119.8° |
| CAK | CAQ | CAE | 120.6° | 120.1° |
| CAQ | CAK | HAK | 120.0° | 120.0° |
| BRAB | CAM | CAO | 120.7° | 120.0° |
| CAM | CAO | OAA | 121.9° | 119.9° |
| CAM | CAO | CAN | 118.9° | 120.2° |
| OAA | CAO | CAN | 119.2° | 119.9° |
| CAO | OAA | HOAA | 109.5° | 114.0° |
| CAO | CAN | BRAC | 120.9° | 119.9° |
| CAO | CAN | CAL | 120.3° | 120.1° |
| BRAC | CAN | CAL | 118.8° | 119.9° |
| CAN | CAL | CAQ | 120.9° | 119.9° |
| CAN | CAL | HAL | 119.6° | 120.1° |
| CAL | CAQ | CAE | 120.3° | 120.1° |
| CAQ | CAL | HAL | 119.5° | 120.0° |
| CAQ | CAE | CAD | 122.4° | 120.0° |
| CAQ | CAE | HAE | 118.8° | 120.0° |
| CAE | CAD | CAP | 124.5° | 120.0° |
| CAD | CAE | HAE | 118.8° | 120.0° |
| CAE | CAD | HAD | 117.8° | 120.0° |
| CAD | CAP | CAI | 122.3° | 120.2° |
| CAD | CAP | CAJ | 118.6° | 120.1° |
| CAP | CAD | HAD | 117.7° | 120.0° |
| CAI | CAP | CAJ | 119.1° | 119.7° |
| CAP | CAI | CAG | 118.9° | 119.8° |
| CAP | CAI | HAI | 120.5° | 120.1° |
| CAP | CAJ | CAH | 122.0° | 119.8° |
| CAP | CAJ | HAJ | 119.0° | 120.1° |
| CAI | CAG | CAF | 121.8° | 120.2° |
| CAG | CAI | HAI | 120.6° | 120.1° |
| CAI | CAG | HAG | 119.1° | 120.0° |
| CAG | CAF | CAH | 119.0° | 120.3° |
| CAF | CAG | HAG | 119.1° | 119.9° |
| CAG | CAF | HAF | 120.5° | 119.9° |
| CAF | CAH | CAJ | 119.2° | 120.2° |
| CAH | CAF | HAF | 120.5° | 119.8° |
| CAF | CAH | HAH | 120.4° | 120.0° |
| CAJ | CAH | HAH | 120.4° | 119.8° |
| CAH | CAJ | HAJ | 119.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAK | CAQ | HAK | 180.0° | 179.7° |
| CAK | CAM | BRAB | CAO | 179.3° | 180.0° |
| CAK | CAM | CAO | OAA | 179.8° | 180.0° |
| CAK | CAM | CAO | CAN | 0.8° | 0.0° |
| CAM | CAK | CAQ | CAL | 1.6° | 0.0° |
| CAM | CAK | CAQ | CAE | 179.3° | 180.0° |
| CAQ | CAK | CAM | BRAB | 179.4° | 180.0° |
| CAQ | CAK | CAM | CAO | 1.3° | 0.0° |
| CAK | CAQ | CAL | CAN | 1.3° | 0.0° |
| CAK | CAQ | CAL | CAE | 177.8° | 180.0° |
| CAK | CAQ | CAE | CAD | 166.7° | 180.0° |
| CAK | CAQ | CAL | HAL | 178.7° | 179.9° |
| CAK | CAQ | CAE | HAE | 13.3° | 0.0° |
| BRAB | CAM | CAO | OAA | 0.6° | 0.0° |
| BRAB | CAM | CAO | CAN | 180.0° | 180.0° |
| BRAB | CAM | CAK | HAK | 0.6° | 0.3° |
| CAM | CAO | OAA | CAN | 179.4° | 180.0° |
| CAM | CAO | CAN | BRAC | 179.7° | 179.9° |
| CAM | CAO | CAN | CAL | 0.5° | 0.0° |
| CAO | CAM | CAK | HAK | 178.7° | 179.7° |
| CAM | CAO | OAA | HOAA | 139.8° | 90.0° |
| OAA | CAO | CAN | BRAC | 0.9° | 0.1° |
| OAA | CAO | CAN | CAL | 179.9° | 180.0° |
| CAO | CAN | BRAC | CAL | 179.2° | 179.9° |
| CAO | CAN | CAL | CAQ | 0.8° | 0.0° |
| CAN | CAO | OAA | HOAA | 40.9° | 90.0° |
| CAO | CAN | CAL | HAL | 179.2° | 179.9° |
| BRAC | CAN | CAL | CAQ | 180.0° | 179.9° |
| BRAC | CAN | CAL | HAL | 0.0° | 0.0° |
| CAN | CAL | CAQ | HAL | 180.0° | 179.9° |
| CAN | CAL | CAQ | CAE | 179.1° | 180.0° |
| CAL | CAQ | CAE | CAD | 15.6° | 0.0° |
| CAL | CAQ | CAK | HAK | 178.5° | 179.7° |
| CAL | CAQ | CAE | HAE | 164.4° | 180.0° |
| CAQ | CAE | CAD | HAE | 180.0° | 180.0° |
| CAQ | CAE | CAD | CAP | 178.0° | 180.0° |
| CAE | CAQ | CAK | HAK | 0.7° | 0.2° |
| CAE | CAQ | CAL | HAL | 0.9° | 0.0° |
| CAQ | CAE | CAD | HAD | 2.0° | 0.0° |
| CAE | CAD | CAP | HAD | 180.0° | 180.0° |
| CAE | CAD | CAP | CAI | 19.5° | 180.0° |
| CAE | CAD | CAP | CAJ | 162.2° | 0.3° |
| CAD | CAP | CAI | CAJ | 178.3° | 179.7° |
| CAD | CAP | CAI | CAG | 177.9° | 180.0° |
| CAD | CAP | CAJ | CAH | 178.6° | 179.8° |
| CAP | CAD | CAE | HAE | 2.0° | 0.0° |
| CAD | CAP | CAI | HAI | 2.1° | 0.1° |
| CAD | CAP | CAJ | HAJ | 1.4° | 0.0° |
| CAP | CAI | CAG | HAI | 180.0° | 179.9° |
| CAP | CAI | CAG | CAF | 1.1° | 0.0° |
| CAI | CAP | CAJ | CAH | 0.3° | 0.6° |
| CAI | CAP | CAD | HAD | 160.5° | 0.1° |
| CAP | CAI | CAG | HAG | 178.9° | 180.0° |
| CAI | CAP | CAJ | HAJ | 179.7° | 179.6° |
| CAJ | CAP | CAI | CAG | 0.4° | 0.3° |
| CAP | CAJ | CAH | CAF | 0.2° | 0.5° |
| CAP | CAJ | CAH | HAJ | 180.0° | 179.8° |
| CAJ | CAP | CAD | HAD | 17.8° | 179.7° |
| CAJ | CAP | CAI | HAI | 179.6° | 179.8° |
| CAP | CAJ | CAH | HAH | 179.8° | 179.7° |
| CAI | CAG | CAF | HAG | 180.0° | 180.0° |
| CAI | CAG | CAF | CAH | 1.2° | 0.0° |
| CAI | CAG | CAF | HAF | 178.8° | 180.0° |
| CAG | CAF | CAH | HAF | 180.0° | 180.0° |
| CAG | CAF | CAH | CAJ | 0.6° | 0.2° |
| CAF | CAG | CAI | HAI | 178.9° | 179.9° |
| CAG | CAF | CAH | HAH | 179.4° | 180.0° |
| CAF | CAH | CAJ | HAH | 180.0° | 179.8° |
| CAH | CAF | CAG | HAG | 178.8° | 180.0° |
| CAF | CAH | CAJ | HAJ | 179.8° | 179.7° |
| CAJ | CAH | CAF | HAF | 179.4° | 179.7° |
| HAE | CAE | CAD | HAD | 178.0° | 180.0° |
| HAI | CAI | CAG | HAG | 1.1° | 0.1° |
| HAG | CAG | CAF | HAF | 1.2° | 0.0° |
| HAF | CAF | CAH | HAH | 0.6° | 0.1° |
| HAH | CAH | CAJ | HAJ | 0.2° | 0.1° |
