35J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAJ | SAB | doub | 1.60Å | 1.63Å | |
CAJ | NAI | sing | 1.35Å | 1.34Å | |
NAI | CAG | sing | 1.46Å | 1.47Å | |
CAG | CAK | sing | 1.51Å | 1.39Å | |
CAE | CAK | doub | 1.39Å | 1.39Å | Aromatic |
CAE | CAC | sing | 1.39Å | 1.39Å | Aromatic |
CAK | CAF | sing | 1.38Å | 1.39Å | Aromatic |
CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAF | NAH | doub | 1.32Å | 1.40Å | Aromatic |
CAD | NAH | sing | 1.32Å | 1.40Å | Aromatic |
CAJ | H1 | sing | 1.08Å | 1.08Å | |
CAG | H3 | sing | 1.09Å | 1.10Å | |
CAG | H4 | sing | 1.09Å | 1.10Å | |
CAE | H5 | sing | 1.08Å | 1.08Å | |
CAC | H6 | sing | 1.08Å | 1.08Å | |
CAD | H7 | sing | 1.08Å | 1.08Å | |
CAF | H8 | sing | 1.08Å | 1.08Å | |
NAI | H2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
SAB | CAJ | NAI | 120.0° | 120.0° |
SAB | CAJ | H1 | 120.0° | 119.9° |
CAJ | NAI | CAG | 122.0° | 120.0° |
NAI | CAJ | H1 | 120.0° | 120.0° |
CAJ | NAI | H2 | 119.0° | 119.9° |
NAI | CAG | CAK | 109.5° | 109.4° |
NAI | CAG | H3 | 109.5° | 109.5° |
NAI | CAG | H4 | 109.5° | 109.5° |
CAG | NAI | H2 | 119.0° | 120.1° |
CAG | CAK | CAE | 119.9° | 120.4° |
CAG | CAK | CAF | 120.0° | 120.4° |
CAK | CAG | H3 | 109.5° | 109.4° |
CAK | CAG | H4 | 109.5° | 109.5° |
CAK | CAE | CAC | 120.3° | 118.4° |
CAE | CAK | CAF | 120.1° | 119.2° |
CAK | CAE | H5 | 119.9° | 120.8° |
CAE | CAC | CAD | 120.1° | 119.2° |
CAC | CAE | H5 | 119.9° | 120.8° |
CAE | CAC | H6 | 119.9° | 120.4° |
CAK | CAF | NAH | 119.9° | 120.7° |
CAK | CAF | H8 | 120.0° | 119.6° |
CAC | CAD | NAH | 119.9° | 120.7° |
CAD | CAC | H6 | 120.0° | 120.4° |
CAC | CAD | H7 | 120.1° | 119.7° |
CAF | NAH | CAD | 119.8° | 121.8° |
NAH | CAF | H8 | 120.0° | 119.7° |
NAH | CAD | H7 | 120.1° | 119.6° |
H3 | CAG | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
SAB | CAJ | NAI | H1 | 180.0° | 179.7° |
SAB | CAJ | NAI | CAG | 0.0° | 0.0° |
SAB | CAJ | NAI | H2 | 180.0° | 180.0° |
CAJ | NAI | CAG | H2 | 180.0° | 180.0° |
CAJ | NAI | CAG | CAK | 139.7° | 180.0° |
CAJ | NAI | CAG | H3 | 19.6° | 60.0° |
CAJ | NAI | CAG | H4 | 100.3° | 60.0° |
NAI | CAG | CAK | H3 | 120.0° | 120.0° |
NAI | CAG | CAK | H4 | 120.0° | 120.0° |
NAI | CAG | CAK | CAE | 64.0° | 89.8° |
NAI | CAG | CAK | CAF | 116.0° | 90.0° |
CAG | NAI | CAJ | H1 | 180.0° | 179.7° |
NAI | CAG | H3 | H4 | 120.0° | 120.0° |
CAG | CAK | CAE | CAF | 179.9° | 179.8° |
CAG | CAK | CAE | CAC | 180.0° | 180.0° |
CAG | CAK | CAF | NAH | 179.9° | 179.7° |
CAK | CAG | H3 | H4 | 120.0° | 120.0° |
CAG | CAK | CAE | H5 | 0.0° | 0.0° |
CAG | CAK | CAF | H8 | 0.0° | 0.0° |
CAK | CAG | NAI | H2 | 40.3° | 0.0° |
CAK | CAE | CAC | H5 | 180.0° | 180.0° |
CAK | CAE | CAC | CAD | 0.0° | 0.1° |
CAE | CAK | CAF | NAH | 0.0° | 0.5° |
CAE | CAK | CAG | H3 | 56.0° | 150.3° |
CAE | CAK | CAG | H4 | 176.0° | 30.2° |
CAK | CAE | CAC | H6 | 180.0° | 180.0° |
CAE | CAK | CAF | H8 | 180.0° | 179.8° |
CAC | CAE | CAK | CAF | 0.0° | 0.2° |
CAE | CAC | CAD | H6 | 180.0° | 179.9° |
CAE | CAC | CAD | NAH | 0.0° | 0.1° |
CAE | CAC | CAD | H7 | 180.0° | 180.0° |
CAK | CAF | NAH | H8 | 180.0° | 179.8° |
CAK | CAF | NAH | CAD | 0.0° | 0.5° |
CAF | CAK | CAG | H3 | 124.0° | 30.0° |
CAF | CAK | CAG | H4 | 4.0° | 150.0° |
CAF | CAK | CAE | H5 | 180.0° | 179.8° |
CAC | CAD | NAH | CAF | 0.0° | 0.2° |
CAC | CAD | NAH | H7 | 180.0° | 179.9° |
CAD | CAC | CAE | H5 | 180.0° | 179.9° |
CAF | NAH | CAD | H7 | 179.9° | 179.7° |
NAH | CAD | CAC | H6 | 180.0° | 180.0° |
CAD | NAH | CAF | H8 | 180.0° | 179.8° |
H1 | CAJ | NAI | H2 | 0.0° | 0.3° |
H3 | CAG | NAI | H2 | 160.4° | 119.9° |
H4 | CAG | NAI | H2 | 79.7° | 120.0° |
H5 | CAE | CAC | H6 | 0.0° | 0.0° |
H6 | CAC | CAD | H7 | 0.1° | 0.1° |