MYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAJ | sing | 1.43Å | 1.46Å | |
| OAB | CAK | doub | 1.21Å | 1.25Å | |
| OAC | CAK | sing | 1.34Å | 1.25Å | |
| CAD | CAE | doub | 1.38Å | 1.42Å | Aromatic |
| CAD | CAL | sing | 1.39Å | 1.44Å | Aromatic |
| CAE | CAN | sing | 1.39Å | 1.43Å | Aromatic |
| CAF | NAI | sing | 1.37Å | 1.33Å | Aromatic |
| CAF | CAM | doub | 1.34Å | 1.34Å | Aromatic |
| CAG | CAL | doub | 1.38Å | 1.46Å | Aromatic |
| CAG | CAO | sing | 1.40Å | 1.44Å | Aromatic |
| CAH | CAK | sing | 1.51Å | 1.56Å | |
| CAH | CAM | sing | 1.51Å | 1.55Å | |
| NAI | CAN | sing | 1.38Å | 1.32Å | Aromatic |
| OAJ | CAL | sing | 1.36Å | 1.38Å | |
| CAM | CAO | sing | 1.46Å | 1.41Å | Aromatic |
| CAN | CAO | doub | 1.41Å | 1.43Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAJ | CAL | 121.6° | 117.0° |
| OAJ | CAA | HAA | 109.5° | 109.4° |
| OAJ | CAA | HAAA | 109.5° | 109.5° |
| OAJ | CAA | HAAB | 109.5° | 109.5° |
| OAB | CAK | OAC | 124.7° | 120.0° |
| OAB | CAK | CAH | 116.6° | 120.0° |
| OAC | CAK | CAH | 118.7° | 120.0° |
| CAK | OAC | HOAC | 109.5° | 117.0° |
| CAE | CAD | CAL | 121.3° | 120.6° |
| CAD | CAE | CAN | 119.2° | 120.0° |
| CAE | CAD | HAD | 119.4° | 119.7° |
| CAD | CAE | HAE | 120.4° | 120.0° |
| CAD | CAL | CAG | 119.3° | 120.3° |
| CAD | CAL | OAJ | 116.1° | 119.9° |
| CAL | CAD | HAD | 119.3° | 119.7° |
| CAE | CAN | NAI | 131.6° | 133.3° |
| CAE | CAN | CAO | 121.2° | 119.5° |
| CAN | CAE | HAE | 120.4° | 120.0° |
| NAI | CAF | CAM | 111.4° | 109.9° |
| CAF | NAI | CAN | 109.7° | 109.9° |
| NAI | CAF | HAF | 124.3° | 125.1° |
| CAF | NAI | HNAI | 125.2° | 125.0° |
| CAF | CAM | CAH | 127.5° | 126.5° |
| CAF | CAM | CAO | 106.2° | 107.0° |
| CAM | CAF | HAF | 124.3° | 125.0° |
| CAL | CAG | CAO | 119.3° | 119.6° |
| CAG | CAL | OAJ | 124.6° | 119.9° |
| CAL | CAG | HAG | 120.3° | 120.3° |
| CAG | CAO | CAM | 134.7° | 133.9° |
| CAG | CAO | CAN | 119.7° | 120.0° |
| CAO | CAG | HAG | 120.3° | 120.2° |
| CAK | CAH | CAM | 116.5° | 109.5° |
| CAK | CAH | HAH | 107.2° | 109.5° |
| CAK | CAH | HAHA | 107.2° | 109.5° |
| CAH | CAM | CAO | 126.4° | 126.5° |
| CAM | CAH | HAH | 107.2° | 109.5° |
| CAM | CAH | HAHA | 107.2° | 109.5° |
| NAI | CAN | CAO | 107.2° | 107.1° |
| CAN | NAI | HNAI | 125.2° | 125.1° |
| CAM | CAO | CAN | 105.6° | 106.1° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAH | CAH | HAHA | 111.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAJ | CAL | CAD | 65.4° | 0.0° |
| CAA | OAJ | CAL | CAG | 114.8° | 179.9° |
| OAJ | CAA | HAA | HAAA | 120.0° | 120.1° |
| OAJ | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAJ | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAB | CAK | OAC | CAH | 180.0° | 179.9° |
| OAB | CAK | CAH | CAM | 178.5° | 0.0° |
| OAB | CAK | OAC | HOAC | 0.0° | 0.0° |
| OAB | CAK | CAH | HAH | 58.4° | 120.0° |
| OAB | CAK | CAH | HAHA | 61.5° | 120.0° |
| OAC | CAK | CAH | CAM | 1.5° | 180.0° |
| OAC | CAK | CAH | HAH | 121.5° | 59.9° |
| OAC | CAK | CAH | HAHA | 118.5° | 60.0° |
| CAE | CAD | CAL | HAD | 180.0° | 179.7° |
| CAD | CAE | CAN | HAE | 180.0° | 179.9° |
| CAE | CAD | CAL | CAG | 0.1° | 0.0° |
| CAD | CAE | CAN | NAI | 179.9° | 180.0° |
| CAE | CAD | CAL | OAJ | 179.9° | 180.0° |
| CAD | CAE | CAN | CAO | 0.1° | 0.1° |
| CAL | CAD | CAE | CAN | 0.2° | 0.1° |
| CAD | CAL | CAG | OAJ | 179.8° | 179.9° |
| CAD | CAL | CAG | CAO | 0.1° | 0.1° |
| CAL | CAD | CAE | HAE | 179.8° | 179.9° |
| CAD | CAL | CAG | HAG | 180.0° | 179.9° |
| CAE | CAN | NAI | CAF | 179.9° | 179.9° |
| CAE | CAN | CAO | CAG | 0.1° | 0.1° |
| CAE | CAN | NAI | CAO | 180.0° | 179.9° |
| CAE | CAN | CAO | CAM | 180.0° | 180.0° |
| CAN | CAE | CAD | HAD | 179.8° | 179.8° |
| CAE | CAN | NAI | HNAI | 0.1° | 0.1° |
| NAI | CAF | CAM | HAF | 180.0° | 180.0° |
| NAI | CAF | CAM | CAH | 179.9° | 180.0° |
| CAF | NAI | CAN | HNAI | 180.0° | 180.0° |
| NAI | CAF | CAM | CAO | 0.1° | 0.0° |
| CAF | NAI | CAN | CAO | 0.1° | 0.1° |
| CAF | CAM | CAO | CAG | 179.8° | 180.0° |
| CAF | CAM | CAH | CAK | 42.9° | 95.0° |
| CAF | CAM | CAH | CAO | 179.7° | 179.9° |
| CAM | CAF | NAI | CAN | 0.1° | 0.0° |
| CAF | CAM | CAO | CAN | 0.1° | 0.1° |
| CAF | CAM | CAH | HAH | 162.9° | 145.0° |
| CAF | CAM | CAH | HAHA | 77.2° | 25.0° |
| CAM | CAF | NAI | HNAI | 179.9° | 180.0° |
| CAL | CAG | CAO | HAG | 180.0° | 180.0° |
| CAL | CAG | CAO | CAM | 179.9° | 179.9° |
| CAL | CAG | CAO | CAN | 0.1° | 0.0° |
| CAG | CAL | CAD | HAD | 179.9° | 179.7° |
| CAG | CAO | CAM | CAH | 0.1° | 0.1° |
| CAG | CAO | CAN | NAI | 179.9° | 180.0° |
| CAO | CAG | CAL | OAJ | 179.7° | 180.0° |
| CAG | CAO | CAM | CAN | 179.9° | 179.9° |
| CAK | CAH | CAM | HAH | 120.0° | 120.1° |
| CAK | CAH | CAM | HAHA | 120.0° | 120.0° |
| CAK | CAH | CAM | CAO | 137.4° | 85.1° |
| CAH | CAK | OAC | HOAC | 180.0° | 180.0° |
| CAK | CAH | HAH | HAHA | 117.1° | 120.0° |
| CAH | CAM | CAO | CAN | 179.9° | 180.0° |
| CAH | CAM | CAF | HAF | 0.1° | 0.1° |
| CAM | CAH | HAH | HAHA | 117.1° | 120.0° |
| NAI | CAN | CAO | CAM | 0.0° | 0.1° |
| NAI | CAN | CAE | HAE | 0.1° | 0.1° |
| CAN | NAI | CAF | HAF | 179.9° | 180.0° |
| CAL | OAJ | CAA | HAA | 180.0° | 180.0° |
| CAL | OAJ | CAA | HAAA | 60.0° | 59.9° |
| CAL | OAJ | CAA | HAAB | 60.0° | 60.0° |
| OAJ | CAL | CAD | HAD | 0.1° | 0.3° |
| OAJ | CAL | CAG | HAG | 0.2° | 0.0° |
| CAO | CAM | CAF | HAF | 179.9° | 180.0° |
| CAM | CAO | CAG | HAG | 0.1° | 0.1° |
| CAO | CAM | CAH | HAH | 17.4° | 35.0° |
| CAO | CAM | CAH | HAHA | 102.6° | 155.0° |
| CAO | CAN | CAE | HAE | 179.9° | 180.0° |
| CAN | CAO | CAG | HAG | 179.9° | 180.0° |
| CAO | CAN | NAI | HNAI | 180.0° | 179.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAD | CAD | CAE | HAE | 0.2° | 0.4° |
| HAF | CAF | NAI | HNAI | 0.1° | 0.0° |
