MWQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAA | CAI | doub | 1.21Å | 1.26Å | |
CAI | OAB | sing | 1.34Å | 1.27Å | |
CAI | CAC | sing | 1.51Å | 1.52Å | |
CAC | CAD | sing | 1.53Å | 1.53Å | |
NAG | CAE | sing | 1.35Å | 1.32Å | Aromatic |
NAG | CAJ | sing | 1.37Å | 1.33Å | Aromatic |
CAD | CAJ | sing | 1.51Å | 1.52Å | |
CAE | NAH | doub | 1.31Å | 1.33Å | Aromatic |
CAJ | CAF | doub | 1.35Å | 1.37Å | Aromatic |
NAH | CAF | sing | 1.34Å | 1.34Å | Aromatic |
OAB | H1 | sing | 0.97Å | 0.95Å | |
CAC | HAC | sing | 1.09Å | 1.10Å | |
CAC | HAB | sing | 1.09Å | 1.10Å | |
CAD | HAD | sing | 1.09Å | 1.10Å | |
CAD | HAH | sing | 1.09Å | 1.10Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
NAG | H101 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAA | CAI | OAB | 121.6° | 120.0° |
OAA | CAI | CAC | 118.7° | 119.9° |
OAB | CAI | CAC | 119.8° | 120.0° |
CAI | OAB | H1 | 109.5° | 117.0° |
CAI | CAC | CAD | 114.2° | 109.5° |
CAI | CAC | HAC | 108.3° | 109.4° |
CAI | CAC | HAB | 108.3° | 109.4° |
CAC | CAD | CAJ | 110.4° | 109.5° |
CAD | CAC | HAC | 108.3° | 109.5° |
CAD | CAC | HAB | 108.3° | 109.5° |
CAC | CAD | HAD | 109.2° | 109.5° |
CAC | CAD | HAH | 109.2° | 109.5° |
CAE | NAG | CAJ | 109.4° | 107.2° |
NAG | CAE | NAH | 107.9° | 108.7° |
NAG | CAE | HAE | 126.1° | 125.7° |
CAE | NAG | H101 | 125.3° | 126.4° |
NAG | CAJ | CAD | 125.3° | 126.6° |
NAG | CAJ | CAF | 107.2° | 106.8° |
CAJ | NAG | H101 | 125.3° | 126.4° |
CAD | CAJ | CAF | 127.5° | 126.6° |
CAJ | CAD | HAD | 109.2° | 109.5° |
CAJ | CAD | HAH | 109.3° | 109.4° |
CAE | NAH | CAF | 109.3° | 109.3° |
NAH | CAE | HAE | 126.1° | 125.7° |
CAJ | CAF | NAH | 106.3° | 108.0° |
CAJ | CAF | HAF | 126.8° | 126.0° |
NAH | CAF | HAF | 126.9° | 126.0° |
HAC | CAC | HAB | 109.4° | 109.5° |
HAD | CAD | HAH | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAA | CAI | OAB | CAC | 178.8° | 179.8° |
OAA | CAI | CAC | CAD | 160.5° | 0.0° |
OAA | CAI | OAB | H1 | 0.0° | 0.0° |
OAA | CAI | CAC | HAC | 78.8° | 120.0° |
OAA | CAI | CAC | HAB | 39.8° | 120.1° |
OAB | CAI | CAC | CAD | 18.3° | 179.8° |
OAB | CAI | CAC | HAC | 102.4° | 60.2° |
OAB | CAI | CAC | HAB | 139.0° | 59.7° |
CAI | CAC | CAD | HAC | 120.7° | 120.0° |
CAI | CAC | CAD | HAB | 120.7° | 120.0° |
CAI | CAC | CAD | CAJ | 158.8° | NaN° |
CAC | CAI | OAB | H1 | 178.8° | 179.7° |
CAI | CAC | HAC | HAB | 117.8° | 119.9° |
CAI | CAC | CAD | HAD | 38.7° | 60.0° |
CAI | CAC | CAD | HAH | 81.0° | 60.1° |
CAC | CAD | CAJ | NAG | 56.8° | 95.3° |
CAC | CAD | CAJ | HAD | 120.1° | 120.1° |
CAC | CAD | CAJ | HAH | 120.2° | 120.0° |
CAC | CAD | CAJ | CAF | 122.4° | 85.0° |
CAD | CAC | HAC | HAB | 117.9° | 120.1° |
CAC | CAD | HAD | HAH | 119.6° | 120.1° |
CAE | NAG | CAJ | H101 | 180.0° | 179.7° |
CAE | NAG | CAJ | CAD | 179.9° | 179.9° |
NAG | CAE | NAH | HAE | 180.0° | 179.8° |
CAE | NAG | CAJ | CAF | 0.6° | 0.4° |
NAG | CAE | NAH | CAF | 0.8° | 0.2° |
NAG | CAJ | CAD | CAF | 179.2° | 179.7° |
CAJ | NAG | CAE | NAH | 0.9° | 0.4° |
NAG | CAJ | CAF | NAH | 0.1° | 0.2° |
NAG | CAJ | CAD | HAD | 63.3° | 144.7° |
NAG | CAJ | CAD | HAH | 177.0° | 24.7° |
NAG | CAJ | CAF | HAF | 179.9° | 179.8° |
CAJ | NAG | CAE | HAE | 179.1° | 179.8° |
CAD | CAJ | CAF | NAH | 179.4° | 180.0° |
CAJ | CAD | CAC | HAC | 80.4° | 60.0° |
CAJ | CAD | CAC | HAB | 38.1° | 60.0° |
CAJ | CAD | HAD | HAH | 119.6° | 119.9° |
CAD | CAJ | CAF | HAF | 0.6° | 0.0° |
CAD | CAJ | NAG | H101 | 0.1° | 0.2° |
CAE | NAH | CAF | CAJ | 0.5° | 0.0° |
CAE | NAH | CAF | HAF | 179.5° | 180.0° |
NAH | CAE | NAG | H101 | 179.1° | 180.0° |
CAJ | CAF | NAH | HAF | 180.0° | 180.0° |
CAF | CAJ | CAD | HAD | 117.5° | 35.0° |
CAF | CAJ | CAD | HAH | 2.2° | 155.0° |
CAF | CAJ | NAG | H101 | 179.4° | 180.0° |
CAF | NAH | CAE | HAE | 179.2° | 179.9° |
HAC | CAC | CAD | HAD | 159.4° | 180.0° |
HAC | CAC | CAD | HAH | 39.7° | 59.9° |
HAB | CAC | CAD | HAD | 82.0° | 60.0° |
HAB | CAC | CAD | HAH | 158.3° | 180.0° |
HAE | CAE | NAG | H101 | 0.9° | 0.1° |