MXD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAO | CAE | sing | 1.39Å | 1.35Å | |
NAO | HAO1 | sing | 0.97Å | 1.00Å | |
NAO | HAO2 | sing | 0.97Å | 1.00Å | |
CAE | CAF | doub | 1.39Å | 1.38Å | Aromatic |
CAE | NAC | sing | 1.33Å | 1.41Å | Aromatic |
CAF | CAD | sing | 1.39Å | 1.40Å | Aromatic |
CAF | HAF | sing | 1.08Å | 1.08Å | |
NAC | OAN | sing | 1.42Å | 1.35Å | |
NAC | CAA | doub | 1.32Å | 1.40Å | Aromatic |
CAA | NAM | sing | 1.39Å | 1.36Å | |
CAA | NAB | sing | 1.32Å | 1.37Å | Aromatic |
NAM | HAM1 | sing | 0.97Å | 1.00Å | |
NAM | HAM2 | sing | 0.97Å | 1.00Å | |
NAB | CAD | doub | 1.33Å | 1.37Å | Aromatic |
CAD | NAI | sing | 1.39Å | 1.40Å | |
NAI | CAG | sing | 1.47Å | 1.45Å | |
NAI | CAK | sing | 1.47Å | 1.47Å | |
CAG | CAH | sing | 1.53Å | 1.53Å | |
CAG | HAG1 | sing | 1.09Å | 1.10Å | |
CAG | HAG2 | sing | 1.09Å | 1.10Å | |
CAK | CAL | sing | 1.53Å | 1.53Å | |
CAK | HAK1 | sing | 1.09Å | 1.10Å | |
CAK | HAK2 | sing | 1.09Å | 1.10Å | |
CAL | CAJ | sing | 1.53Å | 1.53Å | |
CAL | HAL1 | sing | 1.09Å | 1.10Å | |
CAL | HAL2 | sing | 1.09Å | 1.10Å | |
CAJ | CAH | sing | 1.53Å | 1.54Å | |
CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
CAH | HAH1 | sing | 1.09Å | 1.10Å | |
CAH | HAH2 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAE | NAO | HAO1 | 109.5° | 120.0° |
CAE | NAO | HAO2 | 109.5° | 120.0° |
NAO | CAE | CAF | 122.0° | 120.5° |
NAO | CAE | NAC | 118.3° | 120.4° |
HAO1 | NAO | HAO2 | 109.4° | 120.0° |
CAF | CAE | NAC | 119.8° | 119.1° |
CAE | CAF | CAD | 119.0° | 118.5° |
CAE | CAF | HAF | 120.5° | 120.8° |
CAE | NAC | OAN | 119.1° | 119.6° |
CAE | NAC | CAA | 120.0° | 120.8° |
CAD | CAF | HAF | 120.5° | 120.7° |
CAF | CAD | NAB | 121.2° | 119.1° |
CAF | CAD | NAI | 116.6° | 120.5° |
OAN | NAC | CAA | 120.9° | 119.6° |
NAC | CAA | NAM | 117.2° | 119.2° |
NAC | CAA | NAB | 119.5° | 121.7° |
NAM | CAA | NAB | 123.3° | 119.1° |
CAA | NAM | HAM1 | 125.5° | 120.0° |
CAA | NAM | HAM2 | 109.1° | 119.9° |
CAA | NAB | CAD | 120.6° | 120.8° |
HAM1 | NAM | HAM2 | 125.5° | 120.0° |
NAB | CAD | NAI | 122.3° | 120.4° |
CAD | NAI | CAG | 121.7° | 106.7° |
CAD | NAI | CAK | 118.7° | 106.7° |
CAG | NAI | CAK | 119.6° | 107.4° |
NAI | CAG | CAH | 107.5° | 109.8° |
NAI | CAG | HAG1 | 110.6° | 109.5° |
NAI | CAG | HAG2 | 110.1° | 109.5° |
NAI | CAK | CAL | 108.9° | 109.8° |
NAI | CAK | HAK1 | 109.8° | 109.5° |
NAI | CAK | HAK2 | 109.7° | 109.4° |
CAH | CAG | HAG1 | 110.5° | 109.4° |
CAH | CAG | HAG2 | 110.2° | 109.4° |
CAG | CAH | CAJ | 110.0° | 109.2° |
CAG | CAH | HAH1 | 109.2° | 109.5° |
CAG | CAH | HAH2 | 109.3° | 109.5° |
HAG1 | CAG | HAG2 | 108.0° | 109.3° |
CAL | CAK | HAK1 | 109.8° | 109.4° |
CAL | CAK | HAK2 | 109.7° | 109.4° |
CAK | CAL | CAJ | 109.9° | 109.2° |
CAK | CAL | HAL1 | 109.2° | 109.5° |
CAK | CAL | HAL2 | 109.3° | 109.5° |
HAK1 | CAK | HAK2 | 109.1° | 109.4° |
CAJ | CAL | HAL1 | 109.2° | 109.5° |
CAJ | CAL | HAL2 | 109.3° | 109.5° |
CAL | CAJ | CAH | 110.7° | 109.0° |
CAL | CAJ | HAJ1 | 108.8° | 109.6° |
CAL | CAJ | HAJ2 | 109.1° | 109.6° |
HAL1 | CAL | HAL2 | 109.8° | 109.5° |
CAH | CAJ | HAJ1 | 108.8° | 109.5° |
CAH | CAJ | HAJ2 | 109.1° | 109.5° |
CAJ | CAH | HAH1 | 109.2° | 109.6° |
CAJ | CAH | HAH2 | 109.3° | 109.5° |
HAJ1 | CAJ | HAJ2 | 110.4° | 109.6° |
HAH1 | CAH | HAH2 | 109.9° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAE | NAO | HAO1 | HAO2 | 120.0° | 179.7° |
NAO | CAE | CAF | NAC | 178.7° | 179.7° |
NAO | CAE | CAF | CAD | 179.4° | 180.0° |
NAO | CAE | CAF | HAF | 0.7° | 0.0° |
NAO | CAE | NAC | OAN | 0.2° | 0.3° |
NAO | CAE | NAC | CAA | 178.7° | 179.7° |
HAO1 | NAO | CAE | CAF | 162.6° | 0.0° |
HAO1 | NAO | CAE | NAC | 18.7° | 179.7° |
HAO2 | NAO | CAE | CAF | 42.7° | 179.8° |
HAO2 | NAO | CAE | NAC | 138.6° | 0.6° |
CAE | CAF | CAD | HAF | 180.0° | 180.0° |
CAF | CAE | NAC | OAN | 178.9° | 180.0° |
CAF | CAE | NAC | CAA | 2.5° | 0.6° |
CAE | CAF | CAD | NAB | 0.2° | 0.0° |
CAE | CAF | CAD | NAI | 178.7° | 180.0° |
NAC | CAE | CAF | CAD | 2.0° | 0.3° |
NAC | CAE | CAF | HAF | 178.0° | 179.7° |
CAE | NAC | OAN | CAA | 178.5° | 179.4° |
CAE | NAC | CAA | NAM | 178.2° | 179.7° |
CAE | NAC | CAA | NAB | 1.4° | 0.6° |
CAF | CAD | NAB | CAA | 1.0° | 0.0° |
CAF | CAD | NAB | NAI | 178.8° | 179.9° |
CAF | CAD | NAI | CAG | 178.0° | 180.0° |
CAF | CAD | NAI | CAK | 3.6° | 65.5° |
HAF | CAF | CAD | NAB | 179.8° | 180.0° |
HAF | CAF | CAD | NAI | 1.4° | 0.0° |
OAN | NAC | CAA | NAM | 0.4° | 0.3° |
OAN | NAC | CAA | NAB | 179.9° | 180.0° |
NAC | CAA | NAM | NAB | 179.5° | 179.7° |
NAC | CAA | NAM | HAM1 | 179.8° | 179.8° |
NAC | CAA | NAM | HAM2 | 0.2° | 0.3° |
NAC | CAA | NAB | CAD | 0.4° | 0.2° |
CAA | NAM | HAM1 | HAM2 | 180.0° | 179.9° |
NAM | CAA | NAB | CAD | 179.9° | 180.0° |
NAB | CAA | NAM | HAM1 | 0.3° | 0.0° |
NAB | CAA | NAM | HAM2 | 179.7° | 180.0° |
CAA | NAB | CAD | NAI | 179.8° | 180.0° |
NAB | CAD | NAI | CAG | 3.2° | 0.0° |
NAB | CAD | NAI | CAK | 175.2° | 114.6° |
CAD | NAI | CAG | CAK | 178.4° | 114.0° |
CAD | NAI | CAG | CAH | 122.5° | 179.7° |
CAD | NAI | CAG | HAG1 | 1.7° | 59.6° |
CAD | NAI | CAG | HAG2 | 117.5° | 60.2° |
CAD | NAI | CAK | CAL | 123.5° | 179.7° |
CAD | NAI | CAK | HAK1 | 116.3° | 60.2° |
CAD | NAI | CAK | HAK2 | 3.6° | 59.7° |
NAI | CAG | CAH | HAG1 | 120.8° | 120.1° |
NAI | CAG | CAH | HAG2 | 120.0° | 120.1° |
NAI | CAG | HAG1 | HAG2 | 120.5° | 119.9° |
CAG | NAI | CAK | CAL | 54.9° | 65.6° |
CAG | NAI | CAK | HAK1 | 65.3° | 174.2° |
CAG | NAI | CAK | HAK2 | 174.9° | 54.4° |
NAI | CAG | CAH | CAJ | 54.8° | 61.3° |
NAI | CAG | CAH | HAH1 | 64.9° | 178.7° |
NAI | CAG | CAH | HAH2 | 174.9° | 58.5° |
CAK | NAI | CAG | CAH | 55.9° | 65.6° |
CAK | NAI | CAG | HAG1 | 176.7° | 54.4° |
CAK | NAI | CAG | HAG2 | 64.1° | 174.2° |
NAI | CAK | CAL | HAK1 | 120.2° | 120.2° |
NAI | CAK | CAL | HAK2 | 120.0° | 120.1° |
NAI | CAK | HAK1 | HAK2 | 120.2° | 119.9° |
NAI | CAK | CAL | CAJ | 52.0° | 61.3° |
NAI | CAK | CAL | HAL1 | 171.8° | 178.7° |
NAI | CAK | CAL | HAL2 | 68.0° | 58.6° |
CAH | CAG | HAG1 | HAG2 | 120.5° | 119.8° |
CAG | CAH | CAJ | CAL | 59.3° | 55.5° |
CAG | CAH | CAJ | HAH1 | 119.8° | 119.9° |
CAG | CAH | CAJ | HAH2 | 120.0° | 119.8° |
CAG | CAH | CAJ | HAJ1 | 60.2° | 64.3° |
CAG | CAH | CAJ | HAJ2 | 179.3° | 175.5° |
CAG | CAH | HAH1 | HAH2 | 119.9° | 120.1° |
HAG1 | CAG | CAH | CAJ | 175.6° | 58.8° |
HAG1 | CAG | CAH | HAH1 | 55.9° | 61.2° |
HAG1 | CAG | CAH | HAH2 | 64.3° | 178.7° |
HAG2 | CAG | CAH | CAJ | 65.1° | 178.5° |
HAG2 | CAG | CAH | HAH1 | 175.1° | 58.6° |
HAG2 | CAG | CAH | HAH2 | 54.9° | 61.6° |
CAL | CAK | HAK1 | HAK2 | 120.1° | 119.8° |
CAK | CAL | CAJ | HAL1 | 119.8° | 120.0° |
CAK | CAL | CAJ | HAL2 | 120.0° | 120.0° |
CAK | CAL | HAL1 | HAL2 | 119.9° | 120.1° |
CAK | CAL | CAJ | CAH | 57.5° | 55.6° |
CAK | CAL | CAJ | HAJ1 | 62.0° | 64.2° |
CAK | CAL | CAJ | HAJ2 | 177.5° | 175.4° |
HAK1 | CAK | CAL | CAJ | 68.2° | 178.5° |
HAK1 | CAK | CAL | HAL1 | 51.6° | 58.5° |
HAK1 | CAK | CAL | HAL2 | 171.8° | 61.6° |
HAK2 | CAK | CAL | CAJ | 172.0° | 58.7° |
HAK2 | CAK | CAL | HAL1 | 68.2° | 61.3° |
HAK2 | CAK | CAL | HAL2 | 52.0° | 178.6° |
CAJ | CAL | HAL1 | HAL2 | 119.9° | 120.1° |
CAL | CAJ | CAH | HAJ1 | 119.5° | 119.8° |
CAL | CAJ | CAH | HAJ2 | 120.0° | 119.9° |
CAL | CAJ | HAJ1 | HAJ2 | 119.7° | 120.3° |
CAL | CAJ | CAH | HAH1 | 60.5° | 175.5° |
CAL | CAJ | CAH | HAH2 | 179.3° | 64.3° |
HAL1 | CAL | CAJ | CAH | 177.3° | 175.5° |
HAL1 | CAL | CAJ | HAJ1 | 57.8° | 55.7° |
HAL1 | CAL | CAJ | HAJ2 | 62.7° | 64.6° |
HAL2 | CAL | CAJ | CAH | 62.5° | 64.4° |
HAL2 | CAL | CAJ | HAJ1 | 178.0° | 175.8° |
HAL2 | CAL | CAJ | HAJ2 | 57.5° | 55.5° |
CAH | CAJ | HAJ1 | HAJ2 | 119.7° | 120.2° |
CAJ | CAH | HAH1 | HAH2 | 119.8° | 120.2° |
HAJ1 | CAJ | CAH | HAH1 | 180.0° | 55.6° |
HAJ1 | CAJ | CAH | HAH2 | 59.9° | 175.9° |
HAJ2 | CAJ | CAH | HAH1 | 59.5° | 64.6° |
HAJ2 | CAJ | CAH | HAH2 | 60.6° | 55.6° |