ET2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAA | CAI | sing | 1.38Å | 1.33Å | |
FAB | CAH | sing | 1.35Å | 1.35Å | |
CAC | CAD | doub | 1.38Å | 1.38Å | Aromatic |
CAC | CAH | sing | 1.39Å | 1.39Å | Aromatic |
CAD | CAK | sing | 1.40Å | 1.38Å | Aromatic |
CAE | CAH | doub | 1.38Å | 1.39Å | Aromatic |
CAE | CAJ | sing | 1.39Å | 1.38Å | Aromatic |
NAF | CAI | sing | 1.37Å | 1.33Å | Aromatic |
NAF | CAJ | sing | 1.39Å | 1.32Å | Aromatic |
NAG | CAI | doub | 1.31Å | 1.33Å | Aromatic |
NAG | CAK | sing | 1.36Å | 1.32Å | Aromatic |
CAJ | CAK | doub | 1.40Å | 1.39Å | Aromatic |
NAA | HNAA | sing | 0.97Å | 1.00Å | |
NAA | HNAB | sing | 0.97Å | 1.00Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
NAF | HNAF | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAA | CAI | NAF | 125.5° | 125.1° |
NAA | CAI | NAG | 124.7° | 125.1° |
CAI | NAA | HNAA | 109.5° | 119.9° |
CAI | NAA | HNAB | 109.4° | 120.0° |
FAB | CAH | CAC | 119.2° | 119.8° |
FAB | CAH | CAE | 119.3° | 119.8° |
CAD | CAC | CAH | 119.8° | 120.5° |
CAC | CAD | CAK | 118.7° | 119.8° |
CAD | CAC | HAC | 120.1° | 119.8° |
CAC | CAD | HAD | 120.7° | 120.1° |
CAC | CAH | CAE | 121.5° | 120.4° |
CAH | CAC | HAC | 120.1° | 119.8° |
CAD | CAK | NAG | 131.2° | 133.4° |
CAD | CAK | CAJ | 121.7° | 119.5° |
CAK | CAD | HAD | 120.7° | 120.1° |
CAH | CAE | CAJ | 118.5° | 119.8° |
CAH | CAE | HAE | 120.8° | 120.1° |
CAE | CAJ | NAF | 132.2° | 133.9° |
CAE | CAJ | CAK | 119.9° | 120.0° |
CAJ | CAE | HAE | 120.7° | 120.1° |
CAI | NAF | CAJ | 107.2° | 107.3° |
NAF | CAI | NAG | 109.8° | 109.8° |
CAI | NAF | HNAF | 126.4° | 126.4° |
NAF | CAJ | CAK | 107.9° | 106.1° |
CAJ | NAF | HNAF | 126.4° | 126.3° |
CAI | NAG | CAK | 108.0° | 109.6° |
NAG | CAK | CAJ | 107.1° | 107.1° |
HNAA | NAA | HNAB | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAA | CAI | NAF | NAG | 179.9° | 180.0° |
NAA | CAI | NAF | CAJ | 179.6° | 180.0° |
NAA | CAI | NAG | CAK | 179.7° | 180.0° |
CAI | NAA | HNAA | HNAB | 120.0° | 179.7° |
NAA | CAI | NAF | HNAF | 0.4° | 0.0° |
FAB | CAH | CAC | CAD | 179.3° | 180.0° |
FAB | CAH | CAC | CAE | 179.4° | 180.0° |
FAB | CAH | CAE | CAJ | 179.2° | 180.0° |
FAB | CAH | CAC | HAC | 0.7° | 0.2° |
FAB | CAH | CAE | HAE | 0.8° | 0.1° |
CAD | CAC | CAH | HAC | 180.0° | 179.8° |
CAC | CAD | CAK | HAD | 180.0° | 179.9° |
CAD | CAC | CAH | CAE | 0.1° | 0.0° |
CAC | CAD | CAK | NAG | 179.6° | 180.0° |
CAC | CAD | CAK | CAJ | 0.6° | 0.0° |
CAH | CAC | CAD | CAK | 0.3° | 0.0° |
CAC | CAH | CAE | CAJ | 0.3° | 0.0° |
CAH | CAC | CAD | HAD | 179.7° | 179.9° |
CAC | CAH | CAE | HAE | 179.8° | 179.9° |
CAD | CAK | CAJ | CAE | 0.5° | 0.0° |
CAD | CAK | CAJ | NAF | 179.9° | 180.0° |
CAD | CAK | NAG | CAI | 179.6° | 180.0° |
CAD | CAK | NAG | CAJ | 179.8° | 180.0° |
CAK | CAD | CAC | HAC | 179.7° | 179.8° |
CAH | CAE | CAJ | HAE | 180.0° | 179.9° |
CAH | CAE | CAJ | NAF | 179.6° | 180.0° |
CAH | CAE | CAJ | CAK | 0.0° | 0.0° |
CAE | CAH | CAC | HAC | 179.9° | 179.8° |
CAE | CAJ | NAF | CAI | 179.9° | 180.0° |
CAE | CAJ | NAF | CAK | 179.6° | 180.0° |
CAE | CAJ | CAK | NAG | 179.7° | 180.0° |
CAE | CAJ | NAF | HNAF | 0.1° | 0.0° |
CAI | NAF | CAJ | HNAF | 180.0° | 180.0° |
NAF | CAI | NAG | CAK | 0.4° | 0.0° |
CAI | NAF | CAJ | CAK | 0.3° | 0.0° |
NAF | CAI | NAA | HNAA | 179.9° | 0.0° |
NAF | CAI | NAA | HNAB | 60.1° | 179.7° |
CAJ | NAF | CAI | NAG | 0.5° | 0.0° |
NAF | CAJ | CAK | NAG | 0.1° | 0.0° |
NAF | CAJ | CAE | HAE | 0.4° | 0.1° |
CAI | NAG | CAK | CAJ | 0.2° | 0.0° |
NAG | CAI | NAA | HNAA | 0.0° | 180.0° |
NAG | CAI | NAA | HNAB | 120.0° | 0.3° |
NAG | CAI | NAF | HNAF | 179.6° | 180.0° |
NAG | CAK | CAD | HAD | 0.4° | 0.1° |
CAJ | CAK | CAD | HAD | 179.4° | 179.9° |
CAK | CAJ | CAE | HAE | 179.9° | 179.9° |
CAK | CAJ | NAF | HNAF | 179.7° | 180.0° |
HAC | CAC | CAD | HAD | 0.3° | 0.3° |