M3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAN | doub | 1.22Å | 1.39Å | |
| CAN | NAJ | sing | 1.35Å | 1.35Å | |
| CAN | NAI | sing | 1.35Å | 1.33Å | |
| NAJ | CAM | sing | 1.35Å | 1.33Å | |
| NAI | CAL | sing | 1.38Å | 1.34Å | |
| CAM | OAA | doub | 1.22Å | 1.44Å | |
| CAM | CAH | sing | 1.41Å | 1.39Å | |
| CAL | CAH | doub | 1.37Å | 1.41Å | |
| CAL | CAK | sing | 1.48Å | 1.49Å | |
| CAF | CAK | doub | 1.40Å | 1.38Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.36Å | Aromatic |
| CAK | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.37Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| NAJ | H8 | sing | 0.97Å | 1.00Å | |
| NAI | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAN | NAJ | 117.1° | 119.4° |
| OAB | CAN | NAI | 121.0° | 119.5° |
| NAJ | CAN | NAI | 121.8° | 121.1° |
| CAN | NAJ | CAM | 120.0° | 120.6° |
| CAN | NAJ | H8 | 120.0° | 119.7° |
| CAN | NAI | CAL | 120.9° | 120.4° |
| CAN | NAI | H7 | 119.6° | 119.8° |
| NAJ | CAM | OAA | 119.5° | 120.2° |
| NAJ | CAM | CAH | 120.1° | 119.5° |
| CAM | NAJ | H8 | 120.0° | 119.7° |
| NAI | CAL | CAH | 118.7° | 119.4° |
| NAI | CAL | CAK | 121.7° | 120.4° |
| CAL | NAI | H7 | 119.5° | 119.8° |
| OAA | CAM | CAH | 120.3° | 120.2° |
| CAM | CAH | CAL | 118.3° | 119.0° |
| CAM | CAH | H6 | 120.8° | 120.5° |
| CAH | CAL | CAK | 119.6° | 120.3° |
| CAL | CAH | H6 | 120.9° | 120.5° |
| CAL | CAK | CAF | 119.6° | 120.1° |
| CAL | CAK | CAG | 120.6° | 120.2° |
| CAK | CAF | CAD | 120.1° | 119.8° |
| CAF | CAK | CAG | 119.8° | 119.7° |
| CAK | CAF | H4 | 119.9° | 120.1° |
| CAF | CAD | CAC | 120.3° | 120.2° |
| CAF | CAD | H2 | 119.9° | 119.9° |
| CAD | CAF | H4 | 120.0° | 120.1° |
| CAK | CAG | CAE | 120.1° | 119.8° |
| CAK | CAG | H5 | 119.9° | 120.1° |
| CAD | CAC | CAE | 120.0° | 120.2° |
| CAD | CAC | H1 | 120.0° | 119.9° |
| CAC | CAD | H2 | 119.9° | 119.9° |
| CAG | CAE | CAC | 119.7° | 120.2° |
| CAG | CAE | H3 | 120.2° | 120.0° |
| CAE | CAG | H5 | 120.0° | 120.1° |
| CAE | CAC | H1 | 120.0° | 119.9° |
| CAC | CAE | H3 | 120.2° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAN | NAJ | NAI | 179.3° | 179.7° |
| OAB | CAN | NAJ | CAM | 179.8° | 180.0° |
| OAB | CAN | NAI | CAL | 179.8° | 180.0° |
| OAB | CAN | NAJ | H8 | 0.2° | 0.3° |
| OAB | CAN | NAI | H7 | 0.2° | 0.3° |
| CAN | NAJ | CAM | H8 | 180.0° | 179.7° |
| NAJ | CAN | NAI | CAL | 0.9° | 0.3° |
| CAN | NAJ | CAM | OAA | 179.9° | 180.0° |
| CAN | NAJ | CAM | CAH | 0.7° | 0.0° |
| NAJ | CAN | NAI | H7 | 179.1° | 180.0° |
| NAI | CAN | NAJ | CAM | 0.9° | 0.3° |
| CAN | NAI | CAL | H7 | 180.0° | 179.7° |
| CAN | NAI | CAL | CAH | 0.9° | 0.0° |
| CAN | NAI | CAL | CAK | 179.1° | 180.0° |
| NAI | CAN | NAJ | H8 | 179.1° | 180.0° |
| NAJ | CAM | OAA | CAH | 179.3° | 180.0° |
| NAJ | CAM | CAH | CAL | 0.7° | 0.3° |
| NAJ | CAM | CAH | H6 | 179.3° | 180.0° |
| NAI | CAL | CAH | CAM | 0.7° | 0.3° |
| NAI | CAL | CAH | CAK | 180.0° | 180.0° |
| NAI | CAL | CAK | CAF | 33.4° | 0.0° |
| NAI | CAL | CAK | CAG | 147.6° | 179.8° |
| NAI | CAL | CAH | H6 | 179.2° | 180.0° |
| OAA | CAM | CAH | CAL | 180.0° | 179.7° |
| OAA | CAM | CAH | H6 | 0.0° | 0.0° |
| OAA | CAM | NAJ | H8 | 0.1° | 0.3° |
| CAM | CAH | CAL | H6 | 180.0° | 179.7° |
| CAM | CAH | CAL | CAK | 179.2° | 179.7° |
| CAH | CAM | NAJ | H8 | 179.3° | 179.7° |
| CAH | CAL | CAK | CAF | 146.6° | 180.0° |
| CAH | CAL | CAK | CAG | 32.4° | 0.3° |
| CAH | CAL | NAI | H7 | 179.1° | 179.7° |
| CAL | CAK | CAF | CAG | 179.0° | 179.7° |
| CAL | CAK | CAF | CAD | 179.5° | 180.0° |
| CAL | CAK | CAG | CAE | 179.7° | 179.8° |
| CAL | CAK | CAF | H4 | 0.5° | 0.3° |
| CAL | CAK | CAG | H5 | 0.3° | 0.3° |
| CAK | CAL | CAH | H6 | 0.8° | 0.1° |
| CAK | CAL | NAI | H7 | 0.9° | 0.3° |
| CAK | CAF | CAD | H4 | 180.0° | 179.7° |
| CAK | CAF | CAD | CAC | 0.1° | 0.0° |
| CAF | CAK | CAG | CAE | 0.7° | 0.5° |
| CAK | CAF | CAD | H2 | 179.9° | 180.0° |
| CAF | CAK | CAG | H5 | 179.3° | 180.0° |
| CAD | CAF | CAK | CAG | 0.5° | 0.2° |
| CAF | CAD | CAC | H2 | 180.0° | 180.0° |
| CAF | CAD | CAC | CAE | 0.2° | 0.0° |
| CAF | CAD | CAC | H1 | 179.8° | 179.7° |
| CAK | CAG | CAE | H5 | 180.0° | 179.6° |
| CAK | CAG | CAE | CAC | 0.4° | 0.5° |
| CAK | CAG | CAE | H3 | 179.6° | 179.5° |
| CAG | CAK | CAF | H4 | 179.5° | 180.0° |
| CAD | CAC | CAE | CAG | 0.0° | 0.2° |
| CAD | CAC | CAE | H1 | 180.0° | 179.7° |
| CAD | CAC | CAE | H3 | 180.0° | 179.8° |
| CAC | CAD | CAF | H4 | 179.9° | 179.7° |
| CAG | CAE | CAC | H3 | 180.0° | 180.0° |
| CAG | CAE | CAC | H1 | 180.0° | 180.0° |
| CAE | CAC | CAD | H2 | 179.8° | 180.0° |
| CAC | CAE | CAG | H5 | 179.6° | 180.0° |
| H1 | CAC | CAD | H2 | 0.2° | 0.2° |
| H1 | CAC | CAE | H3 | 0.0° | 0.0° |
| H2 | CAD | CAF | H4 | 0.1° | 0.2° |
| H3 | CAE | CAG | H5 | 0.4° | 0.0° |
