MR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAL | BR1 | sing | 1.89Å | 1.83Å | |
| CAL | CAO | doub | 1.39Å | 1.30Å | Aromatic |
| CAO | OAA | sing | 1.36Å | 1.41Å | |
| CAO | CAM | sing | 1.39Å | 1.49Å | Aromatic |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAM | BR2 | sing | 1.89Å | 1.94Å | |
| CAM | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAN | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAN | CAP | sing | 1.48Å | 1.38Å | Aromatic |
| CAP | OAK | sing | 1.35Å | 1.33Å | Aromatic |
| CAP | NAJ | doub | 1.31Å | 1.34Å | Aromatic |
| OAK | CAR | sing | 1.35Å | 1.37Å | Aromatic |
| CAR | CAQ | doub | 1.40Å | 1.38Å | Aromatic |
| CAR | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | CAQ | sing | 1.40Å | 1.41Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAQ | NAJ | sing | 1.36Å | 1.35Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAH | CAN | 121.8° | 119.9° |
| CAL | CAH | HAH | 119.1° | 120.0° |
| CAH | CAL | BR1 | 123.0° | 120.0° |
| CAH | CAL | CAO | 121.7° | 120.1° |
| CAN | CAH | HAH | 119.1° | 120.0° |
| CAH | CAN | CAI | 119.8° | 119.8° |
| CAH | CAN | CAP | 123.0° | 120.1° |
| BR1 | CAL | CAO | 115.3° | 120.0° |
| CAL | CAO | OAA | 133.6° | 119.9° |
| CAL | CAO | CAM | 118.5° | 120.2° |
| OAA | CAO | CAM | 107.7° | 119.9° |
| CAO | OAA | HOAA | 109.5° | 114.0° |
| CAO | CAM | BR2 | 126.8° | 120.0° |
| CAO | CAM | CAI | 120.5° | 120.1° |
| BR2 | CAM | CAI | 112.7° | 119.9° |
| CAM | CAI | CAN | 117.6° | 119.9° |
| CAM | CAI | HAI | 121.2° | 120.1° |
| CAN | CAI | HAI | 121.2° | 120.0° |
| CAI | CAN | CAP | 117.1° | 120.1° |
| CAN | CAP | OAK | 117.5° | 125.0° |
| CAN | CAP | NAJ | 133.6° | 124.9° |
| OAK | CAP | NAJ | 108.7° | 110.1° |
| CAP | OAK | CAR | 108.2° | 108.1° |
| CAP | NAJ | CAQ | 109.0° | 108.7° |
| OAK | CAR | CAQ | 106.9° | 106.4° |
| OAK | CAR | CAG | 130.8° | 133.8° |
| CAQ | CAR | CAG | 122.2° | 119.8° |
| CAR | CAQ | CAF | 117.2° | 119.6° |
| CAR | CAQ | NAJ | 107.1° | 106.7° |
| CAR | CAG | CAE | 120.7° | 119.9° |
| CAR | CAG | HAG | 119.7° | 120.0° |
| CAE | CAG | HAG | 119.7° | 120.1° |
| CAG | CAE | CAD | 118.3° | 120.5° |
| CAG | CAE | HAE | 120.8° | 119.7° |
| CAD | CAE | HAE | 120.9° | 119.7° |
| CAE | CAD | CAF | 121.3° | 120.4° |
| CAE | CAD | HAD | 119.4° | 119.8° |
| CAF | CAD | HAD | 119.4° | 119.8° |
| CAD | CAF | CAQ | 120.4° | 119.7° |
| CAD | CAF | HAF | 119.8° | 120.2° |
| CAQ | CAF | HAF | 119.8° | 120.1° |
| CAF | CAQ | NAJ | 135.7° | 133.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAH | CAN | HAH | 180.0° | 179.7° |
| CAH | CAL | BR1 | CAO | 178.8° | 180.0° |
| CAH | CAL | CAO | OAA | 177.0° | 180.0° |
| CAH | CAL | CAO | CAM | 3.7° | 0.0° |
| CAL | CAH | CAN | CAI | 2.4° | 0.0° |
| CAL | CAH | CAN | CAP | 177.7° | 180.0° |
| CAN | CAH | CAL | BR1 | 179.4° | 180.0° |
| CAN | CAH | CAL | CAO | 0.7° | 0.0° |
| CAH | CAN | CAI | CAM | 2.3° | 0.0° |
| CAH | CAN | CAI | CAP | 175.6° | 180.0° |
| CAH | CAN | CAI | HAI | 177.7° | 180.0° |
| CAH | CAN | CAP | OAK | 20.8° | 180.0° |
| CAH | CAN | CAP | NAJ | 163.8° | 0.4° |
| HAH | CAH | CAL | BR1 | 0.5° | 0.3° |
| HAH | CAH | CAL | CAO | 179.2° | 179.7° |
| HAH | CAH | CAN | CAI | 177.6° | 179.7° |
| HAH | CAH | CAN | CAP | 2.3° | 0.3° |
| BR1 | CAL | CAO | OAA | 4.2° | 0.1° |
| BR1 | CAL | CAO | CAM | 177.6° | 180.0° |
| CAL | CAO | OAA | CAM | 173.9° | 179.9° |
| CAL | CAO | OAA | HOAA | 30.8° | 89.9° |
| CAL | CAO | CAM | BR2 | 178.2° | 180.0° |
| CAL | CAO | CAM | CAI | 3.7° | 0.0° |
| OAA | CAO | CAM | BR2 | 3.2° | 0.0° |
| OAA | CAO | CAM | CAI | 178.6° | 180.0° |
| CAM | CAO | OAA | HOAA | 143.0° | 90.0° |
| CAO | CAM | BR2 | CAI | 178.2° | 180.0° |
| CAO | CAM | CAI | CAN | 0.6° | 0.0° |
| CAO | CAM | CAI | HAI | 179.3° | 180.0° |
| BR2 | CAM | CAI | CAN | 179.0° | 180.0° |
| BR2 | CAM | CAI | HAI | 1.0° | 0.0° |
| CAM | CAI | CAN | HAI | 180.0° | 180.0° |
| CAM | CAI | CAN | CAP | 177.9° | 180.0° |
| CAI | CAN | CAP | OAK | 154.6° | 0.0° |
| CAI | CAN | CAP | NAJ | 20.8° | 179.7° |
| HAI | CAI | CAN | CAP | 2.2° | 0.0° |
| CAN | CAP | OAK | NAJ | 176.5° | 179.7° |
| CAN | CAP | OAK | CAR | 178.4° | 180.0° |
| CAN | CAP | NAJ | CAQ | 177.5° | 179.9° |
| CAP | OAK | CAR | CAQ | 1.3° | 0.1° |
| CAP | OAK | CAR | CAG | 179.8° | 180.0° |
| OAK | CAP | NAJ | CAQ | 1.9° | 0.4° |
| NAJ | CAP | OAK | CAR | 2.0° | 0.3° |
| CAP | NAJ | CAQ | CAR | 1.0° | 0.4° |
| CAP | NAJ | CAQ | CAF | 178.8° | 179.8° |
| OAK | CAR | CAQ | CAG | 178.6° | 180.0° |
| OAK | CAR | CAG | CAE | 180.0° | 180.0° |
| OAK | CAR | CAG | HAG | 0.0° | 0.1° |
| OAK | CAR | CAQ | CAF | 180.0° | 179.9° |
| OAK | CAR | CAQ | NAJ | 0.2° | 0.2° |
| CAQ | CAR | CAG | CAE | 1.8° | 0.1° |
| CAQ | CAR | CAG | HAG | 178.3° | 180.0° |
| CAR | CAQ | CAF | CAD | 0.5° | 0.1° |
| CAR | CAQ | CAF | NAJ | 179.7° | 179.8° |
| CAR | CAQ | CAF | HAF | 179.5° | 179.9° |
| CAR | CAG | CAE | HAG | 180.0° | 179.9° |
| CAR | CAG | CAE | CAD | 1.2° | 0.1° |
| CAR | CAG | CAE | HAE | 178.8° | 180.0° |
| CAG | CAR | CAQ | CAF | 1.4° | 0.1° |
| CAG | CAR | CAQ | NAJ | 178.8° | 179.8° |
| CAG | CAE | CAD | HAE | 180.0° | 180.0° |
| CAG | CAE | CAD | CAF | 0.4° | 0.1° |
| CAG | CAE | CAD | HAD | 179.6° | 180.0° |
| HAG | CAG | CAE | CAD | 178.8° | 180.0° |
| HAG | CAG | CAE | HAE | 1.2° | 0.1° |
| CAE | CAD | CAF | HAD | 180.0° | 179.9° |
| CAE | CAD | CAF | CAQ | 0.1° | 0.1° |
| CAE | CAD | CAF | HAF | 179.9° | 179.9° |
| HAE | CAE | CAD | CAF | 179.6° | 180.0° |
| HAE | CAE | CAD | HAD | 0.4° | 0.0° |
| CAD | CAF | CAQ | HAF | 180.0° | 180.0° |
| CAD | CAF | CAQ | NAJ | 179.7° | 179.7° |
| HAD | CAD | CAF | CAQ | 180.0° | 180.0° |
| HAD | CAD | CAF | HAF | 0.1° | 0.0° |
| HAF | CAF | CAQ | NAJ | 0.3° | 0.3° |
