MR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAL | sing | 1.51Å | 1.58Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAL | CAG | doub | 1.38Å | 1.43Å | Aromatic |
| CAL | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | CAM | sing | 1.38Å | 1.43Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAM | CAB | sing | 1.51Å | 1.57Å | |
| CAM | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAI | CAN | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAN | CAO | sing | 1.48Å | 1.41Å | Aromatic |
| CAO | OAK | sing | 1.35Å | 1.38Å | Aromatic |
| CAO | NAJ | doub | 1.31Å | 1.34Å | Aromatic |
| OAK | CAQ | sing | 1.35Å | 1.37Å | Aromatic |
| CAQ | CAP | doub | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | CAC | sing | 1.39Å | 1.40Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAP | NAJ | sing | 1.36Å | 1.34Å | 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° | 109.5° |
| CAL | CAA | HAA3 | 109.4° | 109.5° |
| CAA | CAL | CAG | 123.9° | 119.9° |
| CAA | CAL | CAH | 117.2° | 120.0° |
| HAA1 | CAA | HAA2 | 109.4° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| CAG | CAL | CAH | 118.9° | 120.1° |
| CAL | CAG | CAM | 119.9° | 120.3° |
| CAL | CAG | HAG | 120.0° | 119.8° |
| CAL | CAH | CAN | 121.1° | 119.9° |
| CAL | CAH | HAH | 119.4° | 120.0° |
| CAN | CAH | HAH | 119.5° | 120.1° |
| CAH | CAN | CAI | 120.0° | 119.7° |
| CAH | CAN | CAO | 118.0° | 120.2° |
| CAM | CAG | HAG | 120.0° | 119.9° |
| CAG | CAM | CAB | 122.0° | 120.0° |
| CAG | CAM | CAI | 119.0° | 120.1° |
| CAB | CAM | CAI | 119.0° | 120.0° |
| CAM | CAB | HAB1 | 109.5° | 109.5° |
| CAM | CAB | HAB2 | 109.5° | 109.4° |
| CAM | CAB | HAB3 | 109.4° | 109.4° |
| CAM | CAI | CAN | 121.0° | 119.9° |
| CAM | CAI | HAI | 119.5° | 120.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.4° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.4° |
| CAN | CAI | HAI | 119.5° | 120.1° |
| CAI | CAN | CAO | 122.0° | 120.1° |
| CAN | CAO | OAK | 121.2° | 125.0° |
| CAN | CAO | NAJ | 129.4° | 125.0° |
| OAK | CAO | NAJ | 109.4° | 110.0° |
| CAO | OAK | CAQ | 106.9° | 108.1° |
| CAO | NAJ | CAP | 108.6° | 108.7° |
| OAK | CAQ | CAP | 106.9° | 106.4° |
| OAK | CAQ | CAF | 132.8° | 133.8° |
| CAP | CAQ | CAF | 120.3° | 119.8° |
| CAQ | CAP | CAE | 119.5° | 119.6° |
| CAQ | CAP | NAJ | 108.3° | 106.7° |
| CAQ | CAF | CAD | 120.1° | 119.9° |
| CAQ | CAF | HAF | 120.0° | 120.1° |
| CAD | CAF | HAF | 119.9° | 120.0° |
| CAF | CAD | CAC | 120.0° | 120.4° |
| CAF | CAD | HAD | 120.0° | 119.8° |
| CAC | CAD | HAD | 120.0° | 119.8° |
| CAD | CAC | CAE | 119.8° | 120.5° |
| CAD | CAC | HAC | 120.1° | 119.8° |
| CAE | CAC | HAC | 120.1° | 119.7° |
| CAC | CAE | CAP | 120.2° | 119.7° |
| CAC | CAE | HAE | 119.9° | 120.2° |
| CAP | CAE | HAE | 119.9° | 120.1° |
| CAE | CAP | NAJ | 132.2° | 133.6° |
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° | 120.1° |
| CAL | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| CAA | CAL | CAG | CAH | 179.8° | 179.8° |
| CAA | CAL | CAH | CAN | 179.6° | 179.9° |
| CAA | CAL | CAH | HAH | 0.4° | 0.0° |
| CAA | CAL | CAG | CAM | 179.6° | 180.0° |
| CAA | CAL | CAG | HAG | 0.4° | 0.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| HAA1 | CAA | CAL | CAG | 17.4° | 90.0° |
| HAA1 | CAA | CAL | CAH | 162.4° | 89.7° |
| HAA2 | CAA | CAL | CAG | 137.4° | 150.0° |
| HAA2 | CAA | CAL | CAH | 42.4° | 30.2° |
| HAA3 | CAA | CAL | CAG | 102.6° | 30.0° |
| HAA3 | CAA | CAL | CAH | 77.6° | 150.3° |
| CAG | CAL | CAH | CAN | 0.2° | 0.3° |
| CAG | CAL | CAH | HAH | 179.8° | 179.8° |
| CAL | CAG | CAM | HAG | 180.0° | 179.9° |
| CAL | CAG | CAM | CAB | 179.3° | 180.0° |
| CAL | CAG | CAM | CAI | 0.0° | 0.0° |
| CAL | CAH | CAN | HAH | 180.0° | 179.9° |
| CAH | CAL | CAG | CAM | 0.2° | 0.2° |
| CAH | CAL | CAG | HAG | 179.8° | 179.7° |
| CAL | CAH | CAN | CAI | 0.1° | 0.0° |
| CAL | CAH | CAN | CAO | 178.7° | 180.0° |
| CAH | CAN | CAI | CAM | 0.3° | 0.2° |
| CAH | CAN | CAI | CAO | 178.8° | 179.9° |
| CAH | CAN | CAI | HAI | 179.7° | 180.0° |
| CAH | CAN | CAO | OAK | 21.4° | 180.0° |
| CAH | CAN | CAO | NAJ | 160.0° | 0.4° |
| HAH | CAH | CAN | CAI | 179.9° | 180.0° |
| HAH | CAH | CAN | CAO | 1.3° | 0.1° |
| CAG | CAM | CAB | CAI | 179.3° | 179.9° |
| CAG | CAM | CAB | HAB1 | 177.9° | 90.0° |
| CAG | CAM | CAB | HAB2 | 62.1° | 150.0° |
| CAG | CAM | CAB | HAB3 | 57.9° | 30.0° |
| CAG | CAM | CAI | CAN | 0.3° | 0.3° |
| CAG | CAM | CAI | HAI | 179.7° | 179.9° |
| HAG | CAG | CAM | CAB | 0.8° | 0.1° |
| HAG | CAG | CAM | CAI | 180.0° | 180.0° |
| CAM | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAM | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAM | CAB | HAB2 | HAB3 | 120.0° | 119.9° |
| CAB | CAM | CAI | CAN | 179.0° | 179.8° |
| CAB | CAM | CAI | HAI | 1.0° | 0.0° |
| CAI | CAM | CAB | HAB1 | 1.4° | 90.0° |
| CAI | CAM | CAB | HAB2 | 118.6° | 30.1° |
| CAI | CAM | CAB | HAB3 | 121.4° | 150.0° |
| CAM | CAI | CAN | HAI | 180.0° | 179.8° |
| CAM | CAI | CAN | CAO | 178.5° | 179.7° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAI | CAN | CAO | OAK | 157.4° | 0.1° |
| CAI | CAN | CAO | NAJ | 21.2° | 179.7° |
| HAI | CAI | CAN | CAO | 1.5° | 0.1° |
| CAN | CAO | OAK | NAJ | 178.9° | 179.6° |
| CAN | CAO | OAK | CAQ | 179.3° | 179.9° |
| CAN | CAO | NAJ | CAP | 179.4° | 179.9° |
| CAO | OAK | CAQ | CAP | 0.2° | 0.0° |
| CAO | OAK | CAQ | CAF | 179.1° | 179.9° |
| OAK | CAO | NAJ | CAP | 0.6° | 0.4° |
| NAJ | CAO | OAK | CAQ | 0.5° | 0.3° |
| CAO | NAJ | CAP | CAQ | 0.5° | 0.4° |
| CAO | NAJ | CAP | CAE | 179.2° | 179.8° |
| OAK | CAQ | CAP | CAF | 179.4° | 180.0° |
| OAK | CAQ | CAF | CAD | 179.5° | 180.0° |
| OAK | CAQ | CAF | HAF | 0.5° | 0.0° |
| OAK | CAQ | CAP | CAE | 179.5° | 180.0° |
| OAK | CAQ | CAP | NAJ | 0.2° | 0.2° |
| CAP | CAQ | CAF | CAD | 0.4° | 0.0° |
| CAP | CAQ | CAF | HAF | 179.7° | 180.0° |
| CAQ | CAP | CAE | CAC | 0.1° | 0.0° |
| CAQ | CAP | CAE | NAJ | 179.6° | 179.7° |
| CAQ | CAP | CAE | HAE | 179.9° | 179.9° |
| CAQ | CAF | CAD | HAF | 180.0° | 180.0° |
| CAQ | CAF | CAD | CAC | 0.3° | 0.0° |
| CAQ | CAF | CAD | HAD | 179.7° | 179.9° |
| CAF | CAQ | CAP | CAE | 0.2° | 0.0° |
| CAF | CAQ | CAP | NAJ | 179.6° | 179.8° |
| CAF | CAD | CAC | HAD | 180.0° | 179.9° |
| CAF | CAD | CAC | CAE | 0.0° | 0.0° |
| CAF | CAD | CAC | HAC | 180.0° | 180.0° |
| HAF | CAF | CAD | CAC | 179.7° | 180.0° |
| HAF | CAF | CAD | HAD | 0.3° | 0.1° |
| CAD | CAC | CAE | HAC | 180.0° | 180.0° |
| CAD | CAC | CAE | CAP | 0.2° | 0.0° |
| CAD | CAC | CAE | HAE | 179.8° | 179.9° |
| HAD | CAD | CAC | CAE | 180.0° | 179.9° |
| HAD | CAD | CAC | HAC | 0.0° | 0.0° |
| CAC | CAE | CAP | HAE | 180.0° | 179.9° |
| CAC | CAE | CAP | NAJ | 179.8° | 179.7° |
| HAC | CAC | CAE | CAP | 179.8° | 180.0° |
| HAC | CAC | CAE | HAE | 0.2° | 0.1° |
| HAE | CAE | CAP | NAJ | 0.2° | 0.3° |
