LJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | BRAB | sing | 1.89Å | 1.88Å | |
| CAL | CAK | sing | 1.39Å | 1.29Å | Aromatic |
| CAK | OAA | sing | 1.36Å | 1.39Å | |
| CAK | CAM | doub | 1.39Å | 1.50Å | Aromatic |
| CAM | BRAC | sing | 1.89Å | 1.96Å | |
| CAM | CAJ | sing | 1.38Å | 1.42Å | Aromatic |
| CAJ | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.48Å | 1.41Å | Aromatic |
| CAN | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAN | CAH | sing | 1.39Å | 1.42Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAI | CAO | 123.1° | 119.9° |
| CAI | CAL | BRAB | 126.0° | 120.0° |
| CAI | CAL | CAK | 121.8° | 120.1° |
| CAL | CAI | HAI | 118.5° | 120.0° |
| CAI | CAO | CAJ | 118.3° | 119.9° |
| CAI | CAO | CAN | 118.1° | 120.1° |
| CAO | CAI | HAI | 118.5° | 120.0° |
| BRAB | CAL | CAK | 112.2° | 120.0° |
| CAL | CAK | OAA | 131.9° | 119.9° |
| CAL | CAK | CAM | 118.6° | 120.1° |
| OAA | CAK | CAM | 109.5° | 119.9° |
| CAK | OAA | HOAA | 109.5° | 114.1° |
| CAK | CAM | BRAC | 122.4° | 120.0° |
| CAK | CAM | CAJ | 119.7° | 120.1° |
| BRAC | CAM | CAJ | 117.8° | 120.0° |
| CAM | CAJ | CAO | 118.5° | 119.9° |
| CAM | CAJ | HAJ | 120.7° | 120.0° |
| CAJ | CAO | CAN | 123.5° | 120.1° |
| CAO | CAJ | HAJ | 120.8° | 120.0° |
| CAO | CAN | CAG | 119.1° | 120.1° |
| CAO | CAN | CAH | 123.4° | 120.1° |
| CAG | CAN | CAH | 117.4° | 119.8° |
| CAN | CAG | CAE | 121.4° | 119.9° |
| CAN | CAG | HAG | 119.3° | 120.1° |
| CAN | CAH | CAF | 120.5° | 119.9° |
| CAN | CAH | HAH | 119.8° | 120.1° |
| CAG | CAE | CAD | 122.0° | 120.1° |
| CAE | CAG | HAG | 119.3° | 120.1° |
| CAG | CAE | HAE | 119.0° | 119.9° |
| CAE | CAD | CAF | 116.5° | 120.2° |
| CAD | CAE | HAE | 119.0° | 119.9° |
| CAE | CAD | HAD | 121.7° | 119.9° |
| CAD | CAF | CAH | 122.1° | 120.1° |
| CAF | CAD | HAD | 121.7° | 119.9° |
| CAD | CAF | HAF | 119.0° | 119.9° |
| CAH | CAF | HAF | 118.9° | 119.9° |
| CAF | CAH | HAH | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAI | CAO | HAI | 180.0° | 179.7° |
| CAI | CAL | BRAB | CAK | 179.8° | 180.0° |
| CAI | CAL | CAK | OAA | 179.6° | 180.0° |
| CAI | CAL | CAK | CAM | 1.2° | 0.0° |
| CAL | CAI | CAO | CAJ | 1.1° | 0.0° |
| CAL | CAI | CAO | CAN | 178.4° | 180.0° |
| CAO | CAI | CAL | BRAB | 179.7° | 180.0° |
| CAO | CAI | CAL | CAK | 0.5° | 0.0° |
| CAI | CAO | CAJ | CAM | 1.8° | 0.0° |
| CAI | CAO | CAJ | CAN | 177.1° | 180.0° |
| CAI | CAO | CAN | CAG | 135.3° | 180.0° |
| CAI | CAO | CAN | CAH | 41.9° | 0.3° |
| CAI | CAO | CAJ | HAJ | 178.2° | 180.0° |
| BRAB | CAL | CAK | OAA | 0.2° | 0.0° |
| BRAB | CAL | CAK | CAM | 179.0° | 179.9° |
| BRAB | CAL | CAI | HAI | 0.3° | 0.2° |
| CAL | CAK | OAA | CAM | 179.3° | 179.9° |
| CAL | CAK | CAM | BRAC | 178.5° | 180.0° |
| CAL | CAK | CAM | CAJ | 0.4° | 0.1° |
| CAK | CAL | CAI | HAI | 179.5° | 179.7° |
| CAL | CAK | OAA | HOAA | 131.8° | 90.0° |
| OAA | CAK | CAM | BRAC | 0.9° | 0.0° |
| OAA | CAK | CAM | CAJ | 179.8° | 180.0° |
| CAK | CAM | BRAC | CAJ | 178.9° | 180.0° |
| CAK | CAM | CAJ | CAO | 1.1° | 0.1° |
| CAM | CAK | OAA | HOAA | 47.5° | 89.9° |
| CAK | CAM | CAJ | HAJ | 178.9° | 180.0° |
| BRAC | CAM | CAJ | CAO | 180.0° | 180.0° |
| BRAC | CAM | CAJ | HAJ | 0.0° | 0.0° |
| CAM | CAJ | CAO | HAJ | 180.0° | 179.9° |
| CAM | CAJ | CAO | CAN | 178.9° | 180.0° |
| CAJ | CAO | CAN | CAG | 41.9° | 0.0° |
| CAJ | CAO | CAN | CAH | 141.0° | 179.7° |
| CAJ | CAO | CAI | HAI | 178.9° | 179.7° |
| CAO | CAN | CAG | CAH | 177.3° | 179.7° |
| CAO | CAN | CAG | CAE | 178.8° | 180.0° |
| CAO | CAN | CAH | CAF | 178.3° | 179.7° |
| CAN | CAO | CAI | HAI | 1.6° | 0.3° |
| CAN | CAO | CAJ | HAJ | 1.1° | 0.0° |
| CAO | CAN | CAG | HAG | 1.2° | 0.1° |
| CAO | CAN | CAH | HAH | 1.7° | 0.1° |
| CAN | CAG | CAE | HAG | 180.0° | 179.9° |
| CAN | CAG | CAE | CAD | 2.3° | 0.0° |
| CAG | CAN | CAH | CAF | 1.1° | 0.6° |
| CAN | CAG | CAE | HAE | 177.7° | 180.0° |
| CAG | CAN | CAH | HAH | 178.9° | 179.6° |
| CAH | CAN | CAG | CAE | 1.5° | 0.3° |
| CAN | CAH | CAF | CAD | 1.6° | 0.6° |
| CAN | CAH | CAF | HAH | 180.0° | 179.8° |
| CAH | CAN | CAG | HAG | 178.5° | 179.8° |
| CAN | CAH | CAF | HAF | 178.4° | 179.7° |
| CAG | CAE | CAD | HAE | 180.0° | 180.0° |
| CAG | CAE | CAD | CAF | 2.6° | 0.0° |
| CAG | CAE | CAD | HAD | 177.4° | 180.0° |
| CAE | CAD | CAF | HAD | 180.0° | 180.0° |
| CAE | CAD | CAF | CAH | 2.3° | 0.3° |
| CAD | CAE | CAG | HAG | 177.7° | 179.9° |
| CAE | CAD | CAF | HAF | 177.7° | 180.0° |
| CAD | CAF | CAH | HAF | 180.0° | 179.7° |
| CAF | CAD | CAE | HAE | 177.4° | 180.0° |
| CAD | CAF | CAH | HAH | 178.4° | 179.6° |
| CAH | CAF | CAD | HAD | 177.7° | 179.7° |
| HAG | CAG | CAE | HAE | 2.3° | 0.0° |
| HAE | CAE | CAD | HAD | 2.6° | 0.1° |
| HAD | CAD | CAF | HAF | 2.3° | 0.0° |
| HAF | CAF | CAH | HAH | 1.6° | 0.1° |
