LJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | BRAB | sing | 1.89Å | 1.90Å | |
| CAL | CAP | sing | 1.39Å | 1.38Å | Aromatic |
| CAP | OAA | sing | 1.36Å | 1.36Å | |
| CAP | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | BRAC | sing | 1.89Å | 1.88Å | |
| CAM | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | OAK | sing | 1.36Å | 1.38Å | |
| OAK | CAN | sing | 1.36Å | 1.39Å | |
| CAN | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAN | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.40Å | 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 | 121.3° | 120.0° |
| CAI | CAL | BRAB | 121.7° | 120.0° |
| CAI | CAL | CAP | 120.2° | 120.0° |
| CAL | CAI | HAI | 119.3° | 120.0° |
| CAI | CAO | CAJ | 118.3° | 120.1° |
| CAI | CAO | OAK | 118.6° | 120.0° |
| CAO | CAI | HAI | 119.3° | 120.0° |
| BRAB | CAL | CAP | 118.1° | 120.0° |
| CAL | CAP | OAA | 119.8° | 120.0° |
| CAL | CAP | CAM | 119.0° | 120.0° |
| OAA | CAP | CAM | 121.2° | 120.0° |
| CAP | OAA | HOAA | 109.5° | 114.0° |
| CAP | CAM | BRAC | 118.6° | 120.0° |
| CAP | CAM | CAJ | 121.1° | 120.0° |
| BRAC | CAM | CAJ | 120.2° | 120.0° |
| CAM | CAJ | CAO | 120.1° | 120.0° |
| CAM | CAJ | HAJ | 119.9° | 120.0° |
| CAJ | CAO | OAK | 123.2° | 120.0° |
| CAO | CAJ | HAJ | 120.0° | 120.1° |
| CAO | OAK | CAN | 123.5° | 118.0° |
| OAK | CAN | CAG | 120.2° | 120.1° |
| OAK | CAN | CAH | 121.7° | 120.0° |
| CAG | CAN | CAH | 118.0° | 119.9° |
| CAN | CAG | CAE | 121.3° | 119.9° |
| CAN | CAG | HAG | 119.4° | 120.0° |
| CAN | CAH | CAF | 120.4° | 119.9° |
| CAN | CAH | HAH | 119.8° | 120.1° |
| CAG | CAE | CAD | 119.9° | 120.1° |
| CAE | CAG | HAG | 119.3° | 120.0° |
| CAG | CAE | HAE | 120.0° | 120.0° |
| CAE | CAD | CAF | 118.9° | 120.1° |
| CAD | CAE | HAE | 120.0° | 120.0° |
| CAE | CAD | HAD | 120.5° | 119.9° |
| CAD | CAF | CAH | 121.5° | 120.1° |
| CAF | CAD | HAD | 120.6° | 120.0° |
| CAD | CAF | HAF | 119.2° | 120.0° |
| CAH | CAF | HAF | 119.3° | 119.9° |
| CAF | CAH | HAH | 119.8° | 120.0° |
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 | CAP | 179.4° | 180.0° |
| CAI | CAL | CAP | OAA | 179.9° | 180.0° |
| CAI | CAL | CAP | CAM | 0.6° | 0.0° |
| CAL | CAI | CAO | CAJ | 0.5° | 0.0° |
| CAL | CAI | CAO | OAK | 179.2° | 179.9° |
| CAO | CAI | CAL | BRAB | 179.9° | 180.0° |
| CAO | CAI | CAL | CAP | 0.7° | 0.0° |
| CAI | CAO | CAJ | CAM | 0.1° | 0.0° |
| CAI | CAO | CAJ | OAK | 179.7° | 179.9° |
| CAI | CAO | OAK | CAN | 147.2° | 0.6° |
| CAI | CAO | CAJ | HAJ | 179.9° | 180.0° |
| BRAB | CAL | CAP | OAA | 0.5° | 0.0° |
| BRAB | CAL | CAP | CAM | 180.0° | 180.0° |
| BRAB | CAL | CAI | HAI | 0.2° | 0.3° |
| CAL | CAP | OAA | CAM | 179.4° | 180.0° |
| CAL | CAP | CAM | BRAC | 180.0° | 179.9° |
| CAL | CAP | CAM | CAJ | 0.3° | 0.0° |
| CAP | CAL | CAI | HAI | 179.2° | 179.7° |
| CAL | CAP | OAA | HOAA | 51.6° | 90.0° |
| OAA | CAP | CAM | BRAC | 0.6° | 0.0° |
| OAA | CAP | CAM | CAJ | 179.7° | 180.0° |
| CAP | CAM | BRAC | CAJ | 179.6° | 179.9° |
| CAP | CAM | CAJ | CAO | 0.1° | 0.0° |
| CAM | CAP | OAA | HOAA | 127.9° | 90.0° |
| CAP | CAM | CAJ | HAJ | 179.9° | 180.0° |
| BRAC | CAM | CAJ | CAO | 179.7° | 180.0° |
| BRAC | CAM | CAJ | HAJ | 0.3° | 0.1° |
| CAM | CAJ | CAO | HAJ | 180.0° | 179.9° |
| CAM | CAJ | CAO | OAK | 179.5° | 180.0° |
| CAJ | CAO | OAK | CAN | 33.1° | 179.4° |
| CAJ | CAO | CAI | HAI | 179.5° | 179.7° |
| CAO | OAK | CAN | CAG | 146.1° | 89.9° |
| CAO | OAK | CAN | CAH | 34.7° | 90.3° |
| OAK | CAO | CAI | HAI | 0.8° | 0.3° |
| OAK | CAO | CAJ | HAJ | 0.5° | 0.1° |
| OAK | CAN | CAG | CAH | 179.2° | 179.7° |
| OAK | CAN | CAG | CAE | 180.0° | 179.9° |
| OAK | CAN | CAH | CAF | 179.9° | 179.8° |
| OAK | CAN | CAG | HAG | 0.1° | 0.0° |
| OAK | CAN | CAH | HAH | 0.1° | 0.0° |
| CAN | CAG | CAE | HAG | 180.0° | 180.0° |
| CAN | CAG | CAE | CAD | 0.1° | 0.0° |
| CAG | CAN | CAH | CAF | 0.7° | 0.5° |
| CAN | CAG | CAE | HAE | 179.9° | 179.9° |
| CAG | CAN | CAH | HAH | 179.3° | 179.7° |
| CAH | CAN | CAG | CAE | 0.8° | 0.2° |
| CAN | CAH | CAF | CAD | 0.2° | 0.5° |
| CAN | CAH | CAF | HAH | 180.0° | 179.8° |
| CAH | CAN | CAG | HAG | 179.2° | 179.8° |
| CAN | CAH | CAF | HAF | 179.8° | 179.7° |
| CAG | CAE | CAD | HAE | 180.0° | 179.9° |
| CAG | CAE | CAD | CAF | 1.0° | 0.0° |
| CAG | CAE | CAD | HAD | 179.0° | 180.0° |
| CAE | CAD | CAF | HAD | 180.0° | 180.0° |
| CAE | CAD | CAF | CAH | 1.1° | 0.2° |
| CAD | CAE | CAG | HAG | 179.9° | 180.0° |
| CAE | CAD | CAF | HAF | 178.9° | 179.9° |
| CAD | CAF | CAH | HAF | 180.0° | 179.8° |
| CAF | CAD | CAE | HAE | 179.0° | 179.9° |
| CAD | CAF | CAH | HAH | 179.8° | 179.7° |
| CAH | CAF | CAD | HAD | 178.9° | 179.8° |
| HAG | CAG | CAE | HAE | 0.1° | 0.1° |
| HAE | CAE | CAD | HAD | 1.0° | 0.1° |
| HAD | CAD | CAF | HAF | 1.1° | 0.1° |
| HAF | CAF | CAH | HAH | 0.2° | 0.1° |
