LJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | BRAC | sing | 1.89Å | 1.92Å | |
| CAO | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | OAB | sing | 1.36Å | 1.37Å | |
| CAR | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | BRAD | sing | 1.89Å | 1.89Å | |
| CAP | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | NAL | sing | 1.40Å | 1.35Å | |
| NAL | CAM | sing | 1.35Å | 1.35Å | |
| CAM | OAA | doub | 1.22Å | 1.24Å | |
| CAM | CAQ | sing | 1.48Å | 1.57Å | |
| CAQ | CAH | doub | 1.40Å | 1.41Å | Aromatic |
| CAQ | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAL | HNAL | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAJ | CAN | 122.4° | 120.0° |
| CAJ | CAO | BRAC | 119.9° | 120.0° |
| CAJ | CAO | CAR | 119.4° | 120.0° |
| CAO | CAJ | HAJ | 118.8° | 120.0° |
| CAJ | CAN | CAK | 117.8° | 120.0° |
| CAJ | CAN | NAL | 118.0° | 120.1° |
| CAN | CAJ | HAJ | 118.8° | 120.0° |
| BRAC | CAO | CAR | 120.7° | 120.0° |
| CAO | CAR | OAB | 120.1° | 120.0° |
| CAO | CAR | CAP | 118.6° | 120.0° |
| OAB | CAR | CAP | 121.2° | 120.0° |
| CAR | OAB | HOAB | 109.5° | 114.0° |
| CAR | CAP | BRAD | 122.5° | 120.0° |
| CAR | CAP | CAK | 121.4° | 120.0° |
| BRAD | CAP | CAK | 116.1° | 120.0° |
| CAP | CAK | CAN | 120.4° | 119.9° |
| CAP | CAK | HAK | 119.8° | 120.0° |
| CAK | CAN | NAL | 124.0° | 119.9° |
| CAN | CAK | HAK | 119.8° | 120.0° |
| CAN | NAL | CAM | 130.5° | 120.0° |
| CAN | NAL | HNAL | 114.8° | 120.1° |
| NAL | CAM | OAA | 125.7° | 120.0° |
| NAL | CAM | CAQ | 113.8° | 120.0° |
| CAM | NAL | HNAL | 114.7° | 120.0° |
| OAA | CAM | CAQ | 120.4° | 120.0° |
| CAM | CAQ | CAH | 121.6° | 120.2° |
| CAM | CAQ | CAI | 120.3° | 120.1° |
| CAH | CAQ | CAI | 118.0° | 119.7° |
| CAQ | CAH | CAF | 123.9° | 119.9° |
| CAQ | CAH | HAH | 118.0° | 120.1° |
| CAQ | CAI | CAG | 119.8° | 119.8° |
| CAQ | CAI | HAI | 120.1° | 120.1° |
| CAH | CAF | CAE | 115.3° | 120.1° |
| CAF | CAH | HAH | 118.0° | 120.0° |
| CAH | CAF | HAF | 122.3° | 120.0° |
| CAF | CAE | CAG | 122.4° | 120.3° |
| CAE | CAF | HAF | 122.3° | 119.9° |
| CAF | CAE | HAE | 118.8° | 119.9° |
| CAE | CAG | CAI | 120.5° | 120.1° |
| CAG | CAE | HAE | 118.8° | 119.8° |
| CAE | CAG | HAG | 119.7° | 120.0° |
| CAI | CAG | HAG | 119.8° | 119.9° |
| CAG | CAI | HAI | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAJ | CAN | HAJ | 180.0° | 179.7° |
| CAJ | CAO | BRAC | CAR | 178.7° | 179.9° |
| CAJ | CAO | CAR | OAB | 179.2° | 180.0° |
| CAJ | CAO | CAR | CAP | 0.9° | 0.1° |
| CAO | CAJ | CAN | CAK | 2.9° | 0.0° |
| CAO | CAJ | CAN | NAL | 177.4° | 180.0° |
| CAN | CAJ | CAO | BRAC | 178.8° | 180.0° |
| CAN | CAJ | CAO | CAR | 2.5° | 0.1° |
| CAJ | CAN | CAK | CAP | 1.8° | 0.0° |
| CAJ | CAN | CAK | NAL | 174.1° | 180.0° |
| CAJ | CAN | NAL | CAM | 178.2° | 33.2° |
| CAJ | CAN | CAK | HAK | 178.1° | 179.9° |
| CAJ | CAN | NAL | HNAL | 1.7° | 146.6° |
| BRAC | CAO | CAR | OAB | 0.5° | 0.0° |
| BRAC | CAO | CAR | CAP | 179.6° | 180.0° |
| BRAC | CAO | CAJ | HAJ | 1.2° | 0.3° |
| CAO | CAR | OAB | CAP | 179.9° | 180.0° |
| CAO | CAR | CAP | BRAD | 179.8° | 180.0° |
| CAO | CAR | CAP | CAK | 0.1° | 0.0° |
| CAR | CAO | CAJ | HAJ | 177.5° | 179.7° |
| CAO | CAR | OAB | HOAB | 131.6° | 90.0° |
| OAB | CAR | CAP | BRAD | 0.3° | 0.0° |
| OAB | CAR | CAP | CAK | 179.8° | 180.0° |
| CAR | CAP | BRAD | CAK | 180.0° | 180.0° |
| CAR | CAP | CAK | CAN | 0.4° | 0.0° |
| CAP | CAR | OAB | HOAB | 48.3° | 90.0° |
| CAR | CAP | CAK | HAK | 179.6° | 180.0° |
| BRAD | CAP | CAK | CAN | 179.7° | 180.0° |
| BRAD | CAP | CAK | HAK | 0.3° | 0.1° |
| CAP | CAK | CAN | HAK | 180.0° | 179.9° |
| CAP | CAK | CAN | NAL | 176.0° | 180.0° |
| CAK | CAN | NAL | CAM | 7.6° | 146.8° |
| CAK | CAN | CAJ | HAJ | 177.1° | 179.7° |
| CAK | CAN | NAL | HNAL | 172.4° | 33.3° |
| CAN | NAL | CAM | HNAL | 180.0° | 179.9° |
| CAN | NAL | CAM | OAA | 7.6° | 5.4° |
| CAN | NAL | CAM | CAQ | 174.9° | 174.7° |
| NAL | CAN | CAJ | HAJ | 2.6° | 0.3° |
| NAL | CAN | CAK | HAK | 4.0° | 0.0° |
| NAL | CAM | OAA | CAQ | 177.3° | 179.9° |
| NAL | CAM | CAQ | CAH | 37.2° | 180.0° |
| NAL | CAM | CAQ | CAI | 144.8° | 0.3° |
| OAA | CAM | CAQ | CAH | 145.2° | 0.0° |
| OAA | CAM | CAQ | CAI | 32.8° | 179.7° |
| OAA | CAM | NAL | HNAL | 172.4° | 174.7° |
| CAM | CAQ | CAH | CAI | 178.0° | 179.7° |
| CAM | CAQ | CAH | CAF | 179.8° | 180.0° |
| CAM | CAQ | CAI | CAG | 179.1° | 179.7° |
| CAQ | CAM | NAL | HNAL | 5.1° | 5.2° |
| CAM | CAQ | CAH | HAH | 0.2° | 0.1° |
| CAM | CAQ | CAI | HAI | 0.9° | 0.0° |
| CAQ | CAH | CAF | HAH | 180.0° | 179.9° |
| CAQ | CAH | CAF | CAE | 1.1° | 0.1° |
| CAH | CAQ | CAI | CAG | 1.1° | 0.6° |
| CAQ | CAH | CAF | HAF | 178.9° | 180.0° |
| CAH | CAQ | CAI | HAI | 178.9° | 179.8° |
| CAI | CAQ | CAH | CAF | 2.2° | 0.3° |
| CAQ | CAI | CAG | CAE | 0.9° | 0.6° |
| CAQ | CAI | CAG | HAI | 180.0° | 179.7° |
| CAI | CAQ | CAH | HAH | 177.8° | 179.8° |
| CAQ | CAI | CAG | HAG | 179.1° | 179.6° |
| CAH | CAF | CAE | HAF | 180.0° | 179.9° |
| CAH | CAF | CAE | CAG | 1.0° | 0.1° |
| CAH | CAF | CAE | HAE | 179.0° | 180.0° |
| CAF | CAE | CAG | HAE | 180.0° | 179.9° |
| CAF | CAE | CAG | CAI | 2.1° | 0.3° |
| CAE | CAF | CAH | HAH | 178.9° | 180.0° |
| CAF | CAE | CAG | HAG | 177.9° | 179.9° |
| CAE | CAG | CAI | HAG | 180.0° | 179.8° |
| CAG | CAE | CAF | HAF | 179.0° | 180.0° |
| CAE | CAG | CAI | HAI | 179.1° | 179.8° |
| CAI | CAG | CAE | HAE | 177.9° | 179.7° |
| HAH | CAH | CAF | HAF | 1.1° | 0.1° |
| HAF | CAF | CAE | HAE | 1.0° | 0.1° |
| HAE | CAE | CAG | HAG | 2.1° | 0.1° |
| HAG | CAG | CAI | HAI | 0.9° | 0.0° |
