MR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAL | sing | 1.51Å | 1.54Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAL | CAH | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAO | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | OAC | sing | 1.36Å | 1.35Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAM | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAB | sing | 1.51Å | 1.52Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAI | CAN | doub | 1.40Å | 1.38Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAN | CAP | sing | 1.48Å | 1.38Å | Aromatic |
| CAP | NAJ | doub | 1.31Å | 1.32Å | Aromatic |
| CAP | OAK | sing | 1.35Å | 1.36Å | Aromatic |
| OAK | CAR | sing | 1.35Å | 1.35Å | Aromatic |
| CAR | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAQ | sing | 1.41Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | CAQ | doub | 1.40Å | 1.38Å | 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 | CAA | HAA1 | 109.5° | 109.5° |
| CAL | CAA | HAA2 | 109.5° | 109.4° |
| CAL | CAA | HAA3 | 109.4° | 109.5° |
| CAA | CAL | CAH | 122.3° | 119.9° |
| CAA | CAL | CAO | 120.3° | 120.0° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 109.4° | 109.4° |
| CAH | CAL | CAO | 117.4° | 120.1° |
| CAL | CAH | CAN | 122.1° | 119.9° |
| CAL | CAH | HAH | 119.0° | 120.1° |
| CAL | CAO | CAM | 121.8° | 120.2° |
| CAL | CAO | OAC | 118.3° | 119.9° |
| CAN | CAH | HAH | 119.0° | 120.0° |
| CAH | CAN | CAI | 118.7° | 119.8° |
| CAH | CAN | CAP | 120.1° | 120.1° |
| CAM | CAO | OAC | 119.9° | 119.9° |
| CAO | CAM | CAI | 118.1° | 120.1° |
| CAO | CAM | CAB | 121.7° | 120.0° |
| CAO | OAC | HOAC | 109.5° | 114.0° |
| CAI | CAM | CAB | 120.3° | 119.9° |
| CAM | CAI | CAN | 121.8° | 119.9° |
| CAM | CAI | HAI | 119.1° | 120.1° |
| CAM | CAB | HAB1 | 109.5° | 109.4° |
| CAM | CAB | HAB2 | 109.5° | 109.5° |
| CAM | CAB | HAB3 | 109.4° | 109.5° |
| HAB1 | CAB | HAB2 | 109.5° | 109.4° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| CAN | CAI | HAI | 119.1° | 120.1° |
| CAI | CAN | CAP | 121.1° | 120.0° |
| CAN | CAP | NAJ | 126.4° | 125.0° |
| CAN | CAP | OAK | 121.5° | 125.0° |
| NAJ | CAP | OAK | 112.1° | 110.0° |
| CAP | NAJ | CAQ | 106.1° | 108.8° |
| CAP | OAK | CAR | 106.1° | 108.1° |
| OAK | CAR | CAG | 131.7° | 133.8° |
| OAK | CAR | CAQ | 106.7° | 106.4° |
| CAG | CAR | CAQ | 121.6° | 119.8° |
| CAR | CAG | CAE | 118.8° | 119.9° |
| CAR | CAG | HAG | 120.6° | 120.0° |
| CAR | CAQ | CAF | 118.7° | 119.7° |
| CAR | CAQ | NAJ | 109.0° | 106.6° |
| CAE | CAG | HAG | 120.6° | 120.1° |
| CAG | CAE | CAD | 119.3° | 120.5° |
| CAG | CAE | HAE | 120.4° | 119.7° |
| CAD | CAE | HAE | 120.4° | 119.8° |
| CAE | CAD | CAF | 121.6° | 120.5° |
| CAE | CAD | HAD | 119.2° | 119.8° |
| CAF | CAD | HAD | 119.2° | 119.8° |
| CAD | CAF | CAQ | 119.9° | 119.7° |
| CAD | CAF | HAF | 120.1° | 120.2° |
| CAQ | CAF | HAF | 120.0° | 120.1° |
| CAF | CAQ | NAJ | 132.3° | 133.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAL | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAL | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | CAL | CAH | CAO | 179.7° | 179.7° |
| CAA | CAL | CAH | CAN | 178.6° | 180.0° |
| CAA | CAL | CAH | HAH | 1.4° | 0.0° |
| CAA | CAL | CAO | CAM | 179.7° | 180.0° |
| CAA | CAL | CAO | OAC | 0.1° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAA1 | CAA | CAL | CAH | 5.6° | 90.0° |
| HAA1 | CAA | CAL | CAO | 174.7° | 90.3° |
| HAA2 | CAA | CAL | CAH | 125.6° | 150.0° |
| HAA2 | CAA | CAL | CAO | 54.7° | 29.7° |
| HAA3 | CAA | CAL | CAH | 114.4° | 30.0° |
| HAA3 | CAA | CAL | CAO | 65.2° | 149.7° |
| CAL | CAH | CAN | HAH | 180.0° | 180.0° |
| CAH | CAL | CAO | CAM | 0.1° | 0.3° |
| CAH | CAL | CAO | OAC | 179.8° | 179.8° |
| CAL | CAH | CAN | CAI | 3.0° | 0.1° |
| CAL | CAH | CAN | CAP | 179.2° | 180.0° |
| CAO | CAL | CAH | CAN | 1.7° | 0.2° |
| CAO | CAL | CAH | HAH | 178.2° | 179.7° |
| CAL | CAO | CAM | OAC | 179.9° | 180.0° |
| CAL | CAO | OAC | HOAC | 7.7° | 90.0° |
| CAL | CAO | CAM | CAI | 0.3° | 0.0° |
| CAL | CAO | CAM | CAB | 179.5° | 180.0° |
| CAH | CAN | CAI | CAM | 2.5° | 0.4° |
| CAH | CAN | CAI | CAP | 176.1° | 179.9° |
| CAH | CAN | CAI | HAI | 177.4° | 179.9° |
| CAH | CAN | CAP | NAJ | 163.7° | 180.0° |
| CAH | CAN | CAP | OAK | 16.4° | 0.4° |
| HAH | CAH | CAN | CAI | 177.0° | 179.9° |
| HAH | CAH | CAN | CAP | 0.8° | 0.0° |
| CAM | CAO | OAC | HOAC | 172.4° | 89.9° |
| CAO | CAM | CAI | CAB | 179.9° | 180.0° |
| CAO | CAM | CAB | HAB1 | 2.5° | 90.0° |
| CAO | CAM | CAB | HAB2 | 122.5° | 150.0° |
| CAO | CAM | CAB | HAB3 | 117.5° | 30.0° |
| CAO | CAM | CAI | CAN | 0.9° | 0.3° |
| CAO | CAM | CAI | HAI | 179.0° | 180.0° |
| OAC | CAO | CAM | CAI | 179.8° | 180.0° |
| OAC | CAO | CAM | CAB | 0.3° | 0.0° |
| CAI | CAM | CAB | HAB1 | 177.6° | 90.0° |
| CAI | CAM | CAB | HAB2 | 57.6° | 30.0° |
| CAI | CAM | CAB | HAB3 | 62.4° | 150.1° |
| CAM | CAI | CAN | HAI | 180.0° | 179.7° |
| CAM | CAI | CAN | CAP | 178.7° | 179.7° |
| CAM | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAM | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAM | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAM | CAI | CAN | 179.2° | 179.7° |
| CAB | CAM | CAI | HAI | 0.8° | 0.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAI | CAN | CAP | NAJ | 20.2° | 0.0° |
| CAI | CAN | CAP | OAK | 159.7° | 179.7° |
| HAI | CAI | CAN | CAP | 1.3° | 0.0° |
| CAN | CAP | NAJ | OAK | 179.9° | 179.7° |
| CAN | CAP | OAK | CAR | 179.3° | 180.0° |
| CAN | CAP | NAJ | CAQ | 179.4° | 179.9° |
| NAJ | CAP | OAK | CAR | 0.6° | 0.2° |
| CAP | NAJ | CAQ | CAR | 0.2° | 0.4° |
| CAP | NAJ | CAQ | CAF | 179.5° | 179.9° |
| CAP | OAK | CAR | CAG | 179.8° | 180.0° |
| CAP | OAK | CAR | CAQ | 0.4° | 0.0° |
| OAK | CAP | NAJ | CAQ | 0.5° | 0.4° |
| OAK | CAR | CAG | CAQ | 179.3° | 180.0° |
| OAK | CAR | CAG | CAE | 179.6° | 180.0° |
| OAK | CAR | CAG | HAG | 0.4° | 0.0° |
| OAK | CAR | CAQ | CAF | 179.3° | 180.0° |
| OAK | CAR | CAQ | NAJ | 0.1° | 0.2° |
| CAR | CAG | CAE | HAG | 180.0° | 180.0° |
| CAR | CAG | CAE | CAD | 0.5° | 0.0° |
| CAR | CAG | CAE | HAE | 179.6° | 180.0° |
| CAG | CAR | CAQ | CAF | 0.2° | 0.0° |
| CAG | CAR | CAQ | NAJ | 179.6° | 179.8° |
| CAQ | CAR | CAG | CAE | 1.1° | 0.0° |
| CAQ | CAR | CAG | HAG | 178.9° | 180.0° |
| CAR | CAQ | CAF | CAD | 2.2° | 0.0° |
| CAR | CAQ | CAF | NAJ | 179.2° | 179.8° |
| CAR | CAQ | CAF | HAF | 177.8° | 180.0° |
| CAG | CAE | CAD | HAE | 180.0° | 180.0° |
| CAG | CAE | CAD | CAF | 1.5° | 0.0° |
| CAG | CAE | CAD | HAD | 178.5° | 179.9° |
| HAG | CAG | CAE | CAD | 179.6° | 180.0° |
| HAG | CAG | CAE | HAE | 0.4° | 0.0° |
| CAE | CAD | CAF | HAD | 180.0° | 179.9° |
| CAE | CAD | CAF | CAQ | 2.9° | 0.0° |
| CAE | CAD | CAF | HAF | 177.0° | 180.0° |
| HAE | CAE | CAD | CAF | 178.4° | 180.0° |
| HAE | CAE | CAD | HAD | 1.5° | 0.0° |
| CAD | CAF | CAQ | HAF | 180.0° | 180.0° |
| CAD | CAF | CAQ | NAJ | 178.6° | 179.7° |
| HAD | CAD | CAF | CAQ | 177.1° | 180.0° |
| HAD | CAD | CAF | HAF | 2.9° | 0.0° |
| HAF | CAF | CAQ | NAJ | 1.4° | 0.3° |
