MQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAE | sing | 1.43Å | 1.37Å | |
| CAM | NAH | sing | 1.35Å | 1.39Å | |
| CAM | CAI | doub | 1.35Å | 1.39Å | |
| NAH | CAO | sing | 1.38Å | 1.39Å | |
| OAE | CAL | sing | 1.36Å | 1.37Å | |
| CAI | CAK | sing | 1.41Å | 1.37Å | |
| CAO | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAN | sing | 1.47Å | 1.37Å | |
| CAK | OAC | doub | 1.22Å | 1.23Å | |
| CAN | CAG | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.37Å | 1.39Å | Aromatic |
| CAF | CAB | sing | 1.51Å | 1.53Å | |
| CAA | HA2 | sing | 1.09Å | 1.10Å | |
| CAA | HA3 | sing | 1.09Å | 1.10Å | |
| CAA | HA1 | sing | 1.09Å | 1.10Å | |
| CAB | HB2 | sing | 1.09Å | 1.10Å | |
| CAB | HB3 | sing | 1.09Å | 1.10Å | |
| CAB | HB1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| NAH | HAH | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAE | CAL | 108.8° | 117.0° |
| OAE | CAA | HA2 | 109.5° | 109.4° |
| OAE | CAA | HA3 | 109.5° | 109.4° |
| OAE | CAA | HA1 | 109.5° | 109.5° |
| NAH | CAM | CAI | 122.3° | 122.5° |
| CAM | NAH | CAO | 116.2° | 121.6° |
| NAH | CAM | HAM | 118.8° | 118.8° |
| CAM | NAH | HAH | 121.9° | 119.2° |
| CAM | CAI | CAK | 120.1° | 120.1° |
| CAM | CAI | HAI | 120.0° | 120.0° |
| CAI | CAM | HAM | 118.9° | 118.7° |
| NAH | CAO | CAL | 118.7° | 121.2° |
| NAH | CAO | CAN | 121.9° | 119.6° |
| CAO | NAH | HAH | 121.9° | 119.2° |
| OAE | CAL | CAO | 119.7° | 120.2° |
| OAE | CAL | CAJ | 119.8° | 120.2° |
| CAI | CAK | CAN | 119.3° | 117.8° |
| CAI | CAK | OAC | 120.2° | 121.1° |
| CAK | CAI | HAI | 119.9° | 119.9° |
| CAL | CAO | CAN | 119.4° | 119.3° |
| CAO | CAL | CAJ | 120.5° | 119.6° |
| CAO | CAN | CAK | 120.2° | 118.4° |
| CAO | CAN | CAG | 120.2° | 120.1° |
| CAL | CAJ | CAF | 119.5° | 120.6° |
| CAL | CAJ | HAJ | 120.2° | 119.7° |
| CAN | CAK | OAC | 120.5° | 121.1° |
| CAK | CAN | CAG | 119.5° | 121.5° |
| CAN | CAG | CAF | 120.4° | 119.8° |
| CAN | CAG | HAG | 119.8° | 120.1° |
| CAJ | CAF | CAG | 120.0° | 120.6° |
| CAJ | CAF | CAB | 120.9° | 119.7° |
| CAF | CAJ | HAJ | 120.3° | 119.7° |
| CAG | CAF | CAB | 119.1° | 119.7° |
| CAF | CAG | HAG | 119.8° | 120.1° |
| CAF | CAB | HB2 | 109.5° | 109.5° |
| CAF | CAB | HB3 | 109.4° | 109.5° |
| CAF | CAB | HB1 | 109.5° | 109.5° |
| HA2 | CAA | HA3 | 109.5° | 109.5° |
| HA2 | CAA | HA1 | 109.5° | 109.5° |
| HA3 | CAA | HA1 | 109.5° | 109.5° |
| HB2 | CAB | HB3 | 109.5° | 109.4° |
| HB2 | CAB | HB1 | 109.5° | 109.5° |
| HB3 | CAB | HB1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAE | CAL | CAO | 98.6° | 180.0° |
| CAA | OAE | CAL | CAJ | 80.4° | 0.0° |
| OAE | CAA | HA2 | HA3 | 120.0° | 119.9° |
| OAE | CAA | HA2 | HA1 | 120.0° | 120.0° |
| OAE | CAA | HA3 | HA1 | 120.0° | 120.0° |
| NAH | CAM | CAI | HAM | 180.0° | 179.6° |
| CAM | NAH | CAO | HAH | 180.0° | 179.9° |
| NAH | CAM | CAI | CAK | 0.2° | 0.5° |
| CAM | NAH | CAO | CAL | 176.8° | 180.0° |
| CAM | NAH | CAO | CAN | 0.2° | 0.3° |
| NAH | CAM | CAI | HAI | 179.8° | 179.7° |
| CAI | CAM | NAH | CAO | 0.1° | 0.6° |
| CAM | CAI | CAK | HAI | 180.0° | 179.8° |
| CAM | CAI | CAK | CAN | 0.3° | 0.2° |
| CAM | CAI | CAK | OAC | 178.7° | 179.9° |
| CAI | CAM | NAH | HAH | 179.9° | 179.5° |
| NAH | CAO | CAL | OAE | 4.4° | 0.0° |
| NAH | CAO | CAL | CAN | 177.0° | 179.7° |
| NAH | CAO | CAL | CAJ | 176.6° | 179.9° |
| NAH | CAO | CAN | CAK | 0.1° | 0.0° |
| NAH | CAO | CAN | CAG | 177.0° | 179.9° |
| CAO | NAH | CAM | HAM | 179.9° | 179.9° |
| OAE | CAL | CAO | CAJ | 179.0° | 179.9° |
| OAE | CAL | CAO | CAN | 178.6° | 179.7° |
| OAE | CAL | CAJ | CAF | 178.6° | 179.9° |
| CAL | OAE | CAA | HA2 | 180.0° | 180.0° |
| CAL | OAE | CAA | HA3 | 60.0° | 60.0° |
| CAL | OAE | CAA | HA1 | 60.0° | 60.0° |
| OAE | CAL | CAJ | HAJ | 1.4° | 0.0° |
| CAI | CAK | CAN | CAO | 0.2° | 0.0° |
| CAI | CAK | CAN | OAC | 178.3° | 179.7° |
| CAI | CAK | CAN | CAG | 176.7° | 179.9° |
| CAK | CAI | CAM | HAM | 179.8° | 179.9° |
| CAL | CAO | CAN | CAK | 176.9° | 179.7° |
| CAL | CAO | CAN | CAG | 0.0° | 0.2° |
| CAO | CAL | CAJ | CAF | 0.4° | 0.0° |
| CAO | CAL | CAJ | HAJ | 179.6° | 180.0° |
| CAL | CAO | NAH | HAH | 3.3° | 0.1° |
| CAN | CAO | CAL | CAJ | 0.4° | 0.2° |
| CAO | CAN | CAK | CAG | 176.9° | 179.9° |
| CAO | CAN | CAK | OAC | 178.5° | 179.7° |
| CAO | CAN | CAG | CAF | 0.6° | 0.1° |
| CAO | CAN | CAG | HAG | 179.4° | 180.0° |
| CAN | CAO | NAH | HAH | 179.8° | 179.8° |
| CAL | CAJ | CAF | HAJ | 180.0° | 180.0° |
| CAL | CAJ | CAF | CAG | 0.1° | 0.3° |
| CAL | CAJ | CAF | CAB | 179.3° | 180.0° |
| CAK | CAN | CAG | CAF | 176.3° | 180.0° |
| CAK | CAN | CAG | HAG | 3.7° | 0.1° |
| CAN | CAK | CAI | HAI | 179.6° | 180.0° |
| OAC | CAK | CAN | CAG | 1.6° | 0.2° |
| OAC | CAK | CAI | HAI | 1.3° | 0.3° |
| CAN | CAG | CAF | CAJ | 0.6° | 0.3° |
| CAN | CAG | CAF | HAG | 180.0° | 179.9° |
| CAN | CAG | CAF | CAB | 179.8° | 180.0° |
| CAJ | CAF | CAG | CAB | 179.2° | 179.7° |
| CAJ | CAF | CAB | HB2 | 89.6° | 90.3° |
| CAJ | CAF | CAB | HB3 | 150.4° | 29.7° |
| CAJ | CAF | CAB | HB1 | 30.4° | 149.7° |
| CAJ | CAF | CAG | HAG | 179.4° | 179.7° |
| CAG | CAF | CAB | HB2 | 89.6° | 90.1° |
| CAG | CAF | CAB | HB3 | 30.4° | 150.0° |
| CAG | CAF | CAB | HB1 | 150.4° | 30.0° |
| CAG | CAF | CAJ | HAJ | 179.8° | 179.7° |
| CAF | CAB | HB2 | HB3 | 120.0° | 120.0° |
| CAF | CAB | HB2 | HB1 | 120.0° | 120.1° |
| CAF | CAB | HB3 | HB1 | 120.0° | 120.0° |
| CAB | CAF | CAG | HAG | 0.2° | 0.1° |
| CAB | CAF | CAJ | HAJ | 0.7° | 0.0° |
| HA2 | CAA | HA3 | HA1 | 120.0° | 120.1° |
| HB2 | CAB | HB3 | HB1 | 120.0° | 120.0° |
| HAI | CAI | CAM | HAM | 0.2° | 0.2° |
| HAM | CAM | NAH | HAH | 0.1° | 0.1° |
