LJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAM | sing | 1.51Å | 1.52Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAM | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAP | sing | 1.40Å | 1.37Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAQ | OAC | sing | 1.36Å | 1.35Å | |
| CAQ | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAN | CAB | sing | 1.51Å | 1.53Å | |
| CAN | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAL | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAP | CAE | sing | 1.47Å | 1.36Å | |
| CAE | CAD | doub | 1.34Å | 1.38Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAO | sing | 1.47Å | 1.38Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAO | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAG | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| 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 | CAA | HAA | 109.5° | 109.5° |
| CAM | CAA | HAAA | 109.5° | 109.5° |
| CAM | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAM | CAK | 119.2° | 120.0° |
| CAA | CAM | CAQ | 121.2° | 120.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAK | CAM | CAQ | 119.6° | 120.1° |
| CAM | CAK | CAP | 119.1° | 119.9° |
| CAM | CAK | HAK | 120.5° | 120.0° |
| CAM | CAQ | OAC | 117.9° | 119.9° |
| CAM | CAQ | CAN | 120.6° | 120.3° |
| CAP | CAK | HAK | 120.5° | 120.1° |
| CAK | CAP | CAL | 122.0° | 119.8° |
| CAK | CAP | CAE | 120.8° | 120.1° |
| OAC | CAQ | CAN | 121.5° | 119.9° |
| CAQ | OAC | HOAC | 109.5° | 114.0° |
| CAQ | CAN | CAB | 121.9° | 120.0° |
| CAQ | CAN | CAL | 119.1° | 120.1° |
| CAB | CAN | CAL | 119.0° | 119.9° |
| CAN | CAB | HAB | 109.5° | 109.5° |
| CAN | CAB | HABA | 109.5° | 109.4° |
| CAN | CAB | HABB | 109.5° | 109.5° |
| CAN | CAL | CAP | 119.6° | 119.9° |
| CAN | CAL | HAL | 120.2° | 120.1° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| CAP | CAL | HAL | 120.2° | 120.1° |
| CAL | CAP | CAE | 117.2° | 120.1° |
| CAP | CAE | CAD | 118.6° | 120.0° |
| CAP | CAE | HAE | 120.7° | 120.0° |
| CAD | CAE | HAE | 120.7° | 120.0° |
| CAE | CAD | CAO | 115.5° | 119.9° |
| CAE | CAD | HAD | 122.3° | 120.0° |
| CAO | CAD | HAD | 122.2° | 120.0° |
| CAD | CAO | CAI | 119.7° | 120.1° |
| CAD | CAO | CAJ | 120.0° | 120.2° |
| CAI | CAO | CAJ | 120.3° | 119.7° |
| CAO | CAI | CAG | 120.0° | 119.8° |
| CAO | CAI | HAI | 120.0° | 120.1° |
| CAO | CAJ | CAH | 120.0° | 119.9° |
| CAO | CAJ | HAJ | 120.0° | 120.0° |
| CAG | CAI | HAI | 120.0° | 120.1° |
| CAI | CAG | CAF | 120.2° | 120.1° |
| CAI | CAG | HAG | 119.9° | 119.9° |
| CAF | CAG | HAG | 119.9° | 119.9° |
| CAG | CAF | CAH | 120.4° | 120.4° |
| CAG | CAF | HAF | 119.8° | 119.8° |
| CAH | CAF | HAF | 119.8° | 119.8° |
| CAF | CAH | CAJ | 119.1° | 120.1° |
| CAF | CAH | HAH | 120.5° | 120.0° |
| CAJ | CAH | HAH | 120.5° | 119.9° |
| CAH | CAJ | HAJ | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAA | HAA | HAAA | 120.0° | 120.1° |
| CAM | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAM | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAM | CAK | CAQ | 179.1° | 179.7° |
| CAA | CAM | CAK | CAP | 179.9° | 180.0° |
| CAA | CAM | CAK | HAK | 0.1° | 0.0° |
| CAA | CAM | CAQ | OAC | 0.1° | 0.0° |
| CAA | CAM | CAQ | CAN | 179.9° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | CAM | CAK | 7.4° | 90.0° |
| HAA | CAA | CAM | CAQ | 173.6° | 90.3° |
| HAAA | CAA | CAM | CAK | 112.6° | 150.0° |
| HAAA | CAA | CAM | CAQ | 66.5° | 29.7° |
| HAAB | CAA | CAM | CAK | 127.4° | 30.0° |
| HAAB | CAA | CAM | CAQ | 53.5° | 149.7° |
| CAM | CAK | CAP | HAK | 180.0° | 179.9° |
| CAK | CAM | CAQ | OAC | 179.2° | 179.8° |
| CAK | CAM | CAQ | CAN | 0.8° | 0.3° |
| CAM | CAK | CAP | CAL | 0.5° | 0.1° |
| CAM | CAK | CAP | CAE | 178.6° | 180.0° |
| CAQ | CAM | CAK | CAP | 0.8° | 0.2° |
| CAQ | CAM | CAK | HAK | 179.2° | 179.7° |
| CAM | CAQ | OAC | CAN | 180.0° | 180.0° |
| CAM | CAQ | OAC | HOAC | 95.5° | 90.0° |
| CAM | CAQ | CAN | CAB | 179.8° | 180.0° |
| CAM | CAQ | CAN | CAL | 0.4° | 0.0° |
| CAK | CAP | CAL | CAN | 0.1° | 0.4° |
| CAK | CAP | CAL | CAE | 179.2° | 179.9° |
| CAK | CAP | CAL | HAL | 179.9° | 180.0° |
| CAK | CAP | CAE | CAD | 75.0° | 180.0° |
| CAK | CAP | CAE | HAE | 105.0° | 0.0° |
| HAK | CAK | CAP | CAL | 179.5° | 180.0° |
| HAK | CAK | CAP | CAE | 1.4° | 0.1° |
| OAC | CAQ | CAN | CAB | 0.3° | 0.0° |
| OAC | CAQ | CAN | CAL | 179.6° | 180.0° |
| CAN | CAQ | OAC | HOAC | 84.5° | 90.0° |
| CAQ | CAN | CAB | CAL | 179.3° | 180.0° |
| CAQ | CAN | CAB | HAB | 10.9° | 90.0° |
| CAQ | CAN | CAB | HABA | 130.9° | 150.0° |
| CAQ | CAN | CAB | HABB | 109.1° | 30.0° |
| CAQ | CAN | CAL | CAP | 0.1° | 0.3° |
| CAQ | CAN | CAL | HAL | 179.9° | 180.0° |
| CAN | CAB | HAB | HABA | 120.0° | 119.9° |
| CAN | CAB | HAB | HABB | 120.0° | 120.0° |
| CAN | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAN | CAL | CAP | 179.4° | 179.7° |
| CAB | CAN | CAL | HAL | 0.6° | 0.1° |
| CAL | CAN | CAB | HAB | 168.4° | 90.0° |
| CAL | CAN | CAB | HABA | 48.4° | 30.0° |
| CAL | CAN | CAB | HABB | 71.6° | 150.0° |
| CAN | CAL | CAP | HAL | 180.0° | 179.6° |
| CAN | CAL | CAP | CAE | 179.0° | 179.8° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| CAL | CAP | CAE | CAD | 104.1° | 0.1° |
| CAL | CAP | CAE | HAE | 75.9° | 179.9° |
| HAL | CAL | CAP | CAE | 1.0° | 0.1° |
| CAP | CAE | CAD | HAE | 180.0° | 180.0° |
| CAP | CAE | CAD | CAO | 178.0° | 180.0° |
| CAP | CAE | CAD | HAD | 2.0° | 0.1° |
| CAE | CAD | CAO | HAD | 180.0° | 179.9° |
| CAE | CAD | CAO | CAI | 141.1° | 180.0° |
| CAE | CAD | CAO | CAJ | 40.3° | 0.2° |
| HAE | CAE | CAD | CAO | 2.0° | 0.0° |
| HAE | CAE | CAD | HAD | 178.0° | 179.9° |
| CAD | CAO | CAI | CAJ | 178.6° | 179.8° |
| CAD | CAO | CAI | CAG | 178.9° | 180.0° |
| CAD | CAO | CAI | HAI | 1.1° | 0.0° |
| CAD | CAO | CAJ | CAH | 179.0° | 179.7° |
| CAD | CAO | CAJ | HAJ | 0.9° | 0.0° |
| HAD | CAD | CAO | CAI | 38.9° | 0.1° |
| HAD | CAD | CAO | CAJ | 139.7° | 179.7° |
| CAO | CAI | CAG | HAI | 180.0° | 180.0° |
| CAO | CAI | CAG | CAF | 0.4° | 0.1° |
| CAO | CAI | CAG | HAG | 179.5° | 180.0° |
| CAI | CAO | CAJ | CAH | 0.4° | 0.5° |
| CAI | CAO | CAJ | HAJ | 179.5° | 179.8° |
| CAJ | CAO | CAI | CAG | 0.3° | 0.2° |
| CAJ | CAO | CAI | HAI | 179.7° | 179.8° |
| CAO | CAJ | CAH | CAF | 0.1° | 0.6° |
| CAO | CAJ | CAH | HAJ | 180.0° | 179.7° |
| CAO | CAJ | CAH | HAH | 179.9° | 179.6° |
| CAI | CAG | CAF | HAG | 180.0° | 179.9° |
| CAI | CAG | CAF | CAH | 1.0° | 0.0° |
| CAI | CAG | CAF | HAF | 179.0° | 179.9° |
| HAI | CAI | CAG | CAF | 179.6° | 180.0° |
| HAI | CAI | CAG | HAG | 0.5° | 0.0° |
| CAG | CAF | CAH | HAF | 180.0° | 180.0° |
| CAG | CAF | CAH | CAJ | 0.9° | 0.3° |
| CAG | CAF | CAH | HAH | 179.1° | 179.9° |
| HAG | CAG | CAF | CAH | 179.0° | 180.0° |
| HAG | CAG | CAF | HAF | 1.0° | 0.0° |
| CAF | CAH | CAJ | HAH | 180.0° | 179.8° |
| CAF | CAH | CAJ | HAJ | 179.9° | 179.7° |
| HAF | CAF | CAH | CAJ | 179.2° | 179.8° |
| HAF | CAF | CAH | HAH | 0.8° | 0.0° |
| HAH | CAH | CAJ | HAJ | 0.1° | 0.1° |
