MLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAE | doub | 1.31Å | 1.39Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAA | HAAA | sing | 1.08Å | 1.08Å | |
| CAB | CAF | doub | 1.31Å | 1.39Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAB | HABA | sing | 1.08Å | 1.08Å | |
| OAC | CAO | sing | 1.36Å | 1.36Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | CAP | sing | 1.36Å | 1.36Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAM | CAE | sing | 1.51Å | 1.39Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAN | sing | 1.51Å | 1.39Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAO | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAQ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAS | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAR | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAQ | CAM | sing | 1.51Å | 1.53Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | CAR | sing | 1.51Å | 1.53Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAS | CAO | sing | 1.40Å | 1.40Å | Aromatic |
| CAP | CAT | doub | 1.40Å | 1.41Å | Aromatic |
| CAT | CAS | sing | 1.48Å | 1.41Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAA | HAA | 120.0° | 120.0° |
| CAE | CAA | HAAA | 120.0° | 120.0° |
| CAA | CAE | CAM | 119.9° | 120.0° |
| CAA | CAE | HAE | 120.0° | 120.1° |
| HAA | CAA | HAAA | 120.0° | 120.0° |
| CAF | CAB | HAB | 120.0° | 120.0° |
| CAF | CAB | HABA | 120.0° | 120.0° |
| CAB | CAF | CAN | 119.5° | 120.0° |
| CAB | CAF | HAF | 120.3° | 119.9° |
| HAB | CAB | HABA | 120.0° | 120.0° |
| CAO | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAO | CAG | 118.0° | 120.1° |
| OAC | CAO | CAS | 121.4° | 120.1° |
| CAP | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAP | CAH | 117.4° | 120.1° |
| OAD | CAP | CAT | 122.1° | 120.1° |
| CAM | CAE | HAE | 120.0° | 119.9° |
| CAE | CAM | CAQ | 109.7° | 109.5° |
| CAE | CAM | HAM | 109.4° | 109.5° |
| CAE | CAM | HAMA | 109.4° | 109.4° |
| CAN | CAF | HAF | 120.3° | 120.0° |
| CAF | CAN | CAR | 110.7° | 109.5° |
| CAF | CAN | HAN | 109.0° | 109.5° |
| CAF | CAN | HANA | 109.1° | 109.5° |
| CAO | CAG | CAI | 120.6° | 120.1° |
| CAO | CAG | HAG | 119.7° | 120.0° |
| CAG | CAO | CAS | 120.7° | 119.8° |
| CAI | CAG | HAG | 119.7° | 119.9° |
| CAG | CAI | CAQ | 119.4° | 120.3° |
| CAG | CAI | HAI | 120.3° | 119.9° |
| CAJ | CAH | CAP | 120.6° | 120.0° |
| CAJ | CAH | HAH | 119.7° | 120.0° |
| CAH | CAJ | CAR | 119.5° | 120.3° |
| CAH | CAJ | HAJ | 120.2° | 119.9° |
| CAP | CAH | HAH | 119.7° | 120.0° |
| CAH | CAP | CAT | 120.5° | 119.8° |
| CAQ | CAI | HAI | 120.3° | 119.8° |
| CAI | CAQ | CAK | 120.1° | 120.2° |
| CAI | CAQ | CAM | 119.6° | 119.9° |
| CAR | CAJ | HAJ | 120.3° | 119.9° |
| CAJ | CAR | CAL | 119.9° | 120.3° |
| CAJ | CAR | CAN | 120.0° | 119.8° |
| CAS | CAK | CAQ | 121.1° | 119.9° |
| CAS | CAK | HAK | 119.4° | 120.0° |
| CAK | CAS | CAO | 118.1° | 119.7° |
| CAK | CAS | CAT | 118.3° | 120.1° |
| CAQ | CAK | HAK | 119.4° | 120.1° |
| CAK | CAQ | CAM | 120.3° | 119.8° |
| CAR | CAL | CAT | 121.3° | 119.9° |
| CAR | CAL | HAL | 119.3° | 120.0° |
| CAL | CAR | CAN | 120.1° | 119.9° |
| CAT | CAL | HAL | 119.4° | 120.1° |
| CAL | CAT | CAP | 118.2° | 119.7° |
| CAL | CAT | CAS | 117.9° | 120.1° |
| CAQ | CAM | HAM | 109.4° | 109.5° |
| CAQ | CAM | HAMA | 109.4° | 109.4° |
| HAM | CAM | HAMA | 109.5° | 109.5° |
| CAR | CAN | HAN | 109.0° | 109.5° |
| CAR | CAN | HANA | 109.0° | 109.4° |
| HAN | CAN | HANA | 109.9° | 109.5° |
| CAO | CAS | CAT | 123.6° | 120.2° |
| CAP | CAT | CAS | 123.8° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAA | HAA | HAAA | 180.0° | 179.8° |
| CAA | CAE | CAM | HAE | 180.0° | 179.9° |
| CAA | CAE | CAM | CAQ | 102.2° | 125.0° |
| CAA | CAE | CAM | HAM | 137.8° | 115.0° |
| CAA | CAE | CAM | HAMA | 17.8° | 5.1° |
| HAA | CAA | CAE | CAM | 0.0° | 179.9° |
| HAA | CAA | CAE | HAE | 180.0° | 0.0° |
| HAAA | CAA | CAE | CAM | 180.0° | 0.3° |
| HAAA | CAA | CAE | HAE | 0.0° | 179.8° |
| CAF | CAB | HAB | HABA | 180.0° | 180.0° |
| CAB | CAF | CAN | HAF | 180.0° | 180.0° |
| CAB | CAF | CAN | CAR | 141.7° | 125.0° |
| CAB | CAF | CAN | HAN | 98.3° | 115.0° |
| CAB | CAF | CAN | HANA | 21.7° | 5.0° |
| HAB | CAB | CAF | CAN | 0.0° | 180.0° |
| HAB | CAB | CAF | HAF | 180.0° | 0.0° |
| HABA | CAB | CAF | CAN | 180.0° | 0.0° |
| HABA | CAB | CAF | HAF | 0.0° | 180.0° |
| OAC | CAO | CAG | CAS | 179.7° | 180.0° |
| OAC | CAO | CAG | CAI | 180.0° | 180.0° |
| OAC | CAO | CAG | HAG | 0.0° | 0.3° |
| OAC | CAO | CAS | CAK | 179.8° | 179.5° |
| OAC | CAO | CAS | CAT | 0.6° | 0.3° |
| HOAC | OAC | CAO | CAG | 180.0° | 90.0° |
| HOAC | OAC | CAO | CAS | 0.3° | 90.0° |
| OAD | CAP | CAH | CAJ | 180.0° | 179.8° |
| OAD | CAP | CAH | CAT | 179.6° | 180.0° |
| OAD | CAP | CAH | HAH | 0.0° | 0.0° |
| OAD | CAP | CAT | CAL | 179.9° | 179.5° |
| OAD | CAP | CAT | CAS | 0.7° | 0.1° |
| HOAD | OAD | CAP | CAH | 180.0° | 90.0° |
| HOAD | OAD | CAP | CAT | 0.4° | 90.0° |
| CAE | CAM | CAQ | CAI | 99.7° | 89.4° |
| CAE | CAM | CAQ | CAK | 80.5° | 90.0° |
| CAE | CAM | CAQ | HAM | 120.0° | 120.1° |
| CAE | CAM | CAQ | HAMA | 120.0° | 119.9° |
| CAE | CAM | HAM | HAMA | 119.9° | 120.0° |
| HAE | CAE | CAM | CAQ | 77.8° | 55.1° |
| HAE | CAE | CAM | HAM | 42.2° | 65.0° |
| HAE | CAE | CAM | HAMA | 162.2° | 175.0° |
| CAF | CAN | CAR | CAJ | 83.8° | 90.0° |
| CAF | CAN | CAR | CAL | 96.6° | 90.1° |
| CAF | CAN | CAR | HAN | 120.0° | 120.0° |
| CAF | CAN | CAR | HANA | 120.0° | 120.0° |
| CAF | CAN | HAN | HANA | 119.5° | 120.0° |
| HAF | CAF | CAN | CAR | 38.3° | 55.1° |
| HAF | CAF | CAN | HAN | 81.7° | 65.0° |
| HAF | CAF | CAN | HANA | 158.3° | 175.0° |
| CAO | CAG | CAI | HAG | 180.0° | 179.6° |
| CAO | CAG | CAI | CAQ | 0.1° | 0.3° |
| CAO | CAG | CAI | HAI | 179.9° | 179.7° |
| CAG | CAO | CAS | CAK | 0.5° | 0.5° |
| CAG | CAO | CAS | CAT | 179.7° | 179.7° |
| CAG | CAI | CAQ | HAI | 180.0° | 180.0° |
| CAG | CAI | CAQ | CAK | 0.2° | 0.0° |
| CAG | CAI | CAQ | CAM | 180.0° | 179.4° |
| CAI | CAG | CAO | CAS | 0.3° | 0.0° |
| HAG | CAG | CAI | CAQ | 179.9° | 179.9° |
| HAG | CAG | CAI | HAI | 0.1° | 0.1° |
| HAG | CAG | CAO | CAS | 179.7° | 179.7° |
| CAJ | CAH | CAP | HAH | 180.0° | 179.8° |
| CAH | CAJ | CAR | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAR | CAL | 0.2° | 0.1° |
| CAH | CAJ | CAR | CAN | 179.8° | 180.0° |
| CAJ | CAH | CAP | CAT | 0.4° | 0.2° |
| CAP | CAH | CAJ | CAR | 0.2° | 0.1° |
| CAP | CAH | CAJ | HAJ | 179.8° | 180.0° |
| CAH | CAP | CAT | CAL | 0.5° | 0.5° |
| CAH | CAP | CAT | CAS | 179.7° | 180.0° |
| HAH | CAH | CAJ | CAR | 179.8° | 179.7° |
| HAH | CAH | CAJ | HAJ | 0.2° | 0.2° |
| HAH | CAH | CAP | CAT | 179.6° | 180.0° |
| CAI | CAQ | CAK | CAS | 0.0° | 0.6° |
| CAI | CAQ | CAK | CAM | 179.8° | 179.4° |
| CAI | CAQ | CAK | HAK | 180.0° | 179.9° |
| CAI | CAQ | CAM | HAM | 20.4° | 150.5° |
| CAI | CAQ | CAM | HAMA | 140.3° | 30.5° |
| HAI | CAI | CAQ | CAK | 179.8° | 179.9° |
| HAI | CAI | CAQ | CAM | 0.0° | 0.5° |
| CAJ | CAR | CAL | CAN | 179.6° | 179.9° |
| CAJ | CAR | CAL | CAT | 0.3° | 0.2° |
| CAJ | CAR | CAL | HAL | 179.7° | 179.7° |
| CAJ | CAR | CAN | HAN | 156.2° | 30.0° |
| CAJ | CAR | CAN | HANA | 36.2° | 150.0° |
| HAJ | CAJ | CAR | CAL | 179.9° | 180.0° |
| HAJ | CAJ | CAR | CAN | 0.3° | 0.1° |
| CAS | CAK | CAQ | HAK | 180.0° | 179.5° |
| CAK | CAS | CAT | CAL | 35.0° | 65.1° |
| CAS | CAK | CAQ | CAM | 179.8° | 180.0° |
| CAK | CAS | CAO | CAT | 179.2° | 179.2° |
| CAK | CAS | CAT | CAP | 144.2° | 114.5° |
| CAK | CAQ | CAM | HAM | 159.5° | 30.1° |
| CAK | CAQ | CAM | HAMA | 39.5° | 150.0° |
| CAQ | CAK | CAS | CAO | 0.3° | 0.8° |
| CAQ | CAK | CAS | CAT | 179.6° | 180.0° |
| HAK | CAK | CAQ | CAM | 0.1° | 0.5° |
| HAK | CAK | CAS | CAO | 179.7° | 179.7° |
| HAK | CAK | CAS | CAT | 0.4° | 0.5° |
| CAR | CAL | CAT | HAL | 180.0° | 179.6° |
| CAL | CAR | CAN | HAN | 23.3° | 149.9° |
| CAL | CAR | CAN | HANA | 143.4° | 29.9° |
| CAR | CAL | CAT | CAP | 0.5° | 0.5° |
| CAR | CAL | CAT | CAS | 179.7° | 180.0° |
| CAT | CAL | CAR | CAN | 179.9° | 179.7° |
| CAL | CAT | CAS | CAO | 144.3° | 115.7° |
| CAL | CAT | CAP | CAS | 179.2° | 179.6° |
| HAL | CAL | CAR | CAN | 0.1° | 0.2° |
| HAL | CAL | CAT | CAP | 179.5° | 180.0° |
| HAL | CAL | CAT | CAS | 0.3° | 0.4° |
| CAQ | CAM | HAM | HAMA | 119.9° | 119.9° |
| CAR | CAN | HAN | HANA | 119.5° | 120.0° |
| CAO | CAS | CAT | CAP | 36.5° | 64.7° |
