1DU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAE | CAF | sing | 1.53Å | 1.51Å | |
CAE | OAA | sing | 1.43Å | 1.37Å | |
CAF | NAH | sing | 1.46Å | 1.44Å | |
CAD | NAH | sing | 1.35Å | 1.29Å | Aromatic |
CAD | CAB | doub | 1.35Å | 1.31Å | Aromatic |
NAH | NAG | sing | 1.40Å | 1.22Å | Aromatic |
CAB | CAC | sing | 1.40Å | 1.32Å | Aromatic |
NAG | CAC | doub | 1.31Å | 1.30Å | Aromatic |
CAD | H1 | sing | 1.08Å | 1.08Å | |
CAB | H2 | sing | 1.08Å | 1.08Å | |
CAC | H3 | sing | 1.08Å | 1.08Å | |
CAF | H4 | sing | 1.09Å | 1.10Å | |
CAF | H5 | sing | 1.09Å | 1.10Å | |
CAE | H6 | sing | 1.09Å | 1.10Å | |
CAE | H7 | sing | 1.09Å | 1.10Å | |
OAA | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAF | CAE | OAA | 106.6° | 109.5° |
CAE | CAF | NAH | 112.5° | 109.5° |
CAE | CAF | H4 | 108.7° | 109.4° |
CAE | CAF | H5 | 108.7° | 109.5° |
CAF | CAE | H6 | 110.2° | 109.4° |
CAF | CAE | H7 | 110.2° | 109.5° |
OAA | CAE | H6 | 110.2° | 109.5° |
OAA | CAE | H7 | 110.2° | 109.5° |
CAE | OAA | H8 | 109.5° | 114.0° |
CAF | NAH | CAD | 123.1° | 126.0° |
CAF | NAH | NAG | 126.0° | 126.0° |
NAH | CAF | H4 | 108.7° | 109.5° |
NAH | CAF | H5 | 108.7° | 109.5° |
NAH | CAD | CAB | 106.8° | 107.7° |
CAD | NAH | NAG | 110.7° | 107.9° |
NAH | CAD | H1 | 126.6° | 126.2° |
CAD | CAB | CAC | 106.0° | 108.0° |
CAB | CAD | H1 | 126.6° | 126.1° |
CAD | CAB | H2 | 127.0° | 126.0° |
NAH | NAG | CAC | 108.9° | 108.2° |
CAB | CAC | NAG | 107.5° | 108.2° |
CAC | CAB | H2 | 127.0° | 126.0° |
CAB | CAC | H3 | 126.3° | 125.9° |
NAG | CAC | H3 | 126.3° | 125.9° |
H4 | CAF | H5 | 109.5° | 109.4° |
H6 | CAE | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAF | CAE | OAA | H6 | 119.5° | 120.0° |
CAF | CAE | OAA | H7 | 119.6° | 120.0° |
CAE | CAF | NAH | H4 | 120.4° | 120.0° |
CAE | CAF | NAH | H5 | 120.4° | 120.0° |
CAE | CAF | NAH | CAD | 145.2° | 125.0° |
CAE | CAF | NAH | NAG | 39.7° | 55.0° |
CAE | CAF | H4 | H5 | 118.6° | 120.0° |
CAF | CAE | H6 | H7 | 121.3° | 120.0° |
CAF | CAE | OAA | H8 | 180.0° | 179.9° |
OAA | CAE | CAF | NAH | 68.2° | 180.0° |
OAA | CAE | CAF | H4 | 171.3° | 59.9° |
OAA | CAE | CAF | H5 | 52.2° | 60.0° |
OAA | CAE | H6 | H7 | 121.3° | 120.0° |
CAF | NAH | CAD | NAG | 175.7° | 180.0° |
CAF | NAH | CAD | CAB | 177.8° | 180.0° |
CAF | NAH | NAG | CAC | 177.1° | 180.0° |
CAF | NAH | CAD | H1 | 2.3° | 0.3° |
NAH | CAF | H4 | H5 | 118.6° | 120.0° |
NAH | CAF | CAE | H6 | 172.2° | 60.0° |
NAH | CAF | CAE | H7 | 51.3° | 60.0° |
NAH | CAD | CAB | H1 | 180.0° | 179.7° |
NAH | CAD | CAB | CAC | 1.7° | 0.0° |
CAD | NAH | NAG | CAC | 1.6° | 0.0° |
NAH | CAD | CAB | H2 | 178.4° | 180.0° |
CAD | NAH | CAF | H4 | 24.8° | 115.0° |
CAD | NAH | CAF | H5 | 94.3° | 5.0° |
CAB | CAD | NAH | NAG | 2.0° | 0.0° |
CAD | CAB | CAC | H2 | 180.0° | 180.0° |
CAD | CAB | CAC | NAG | 0.8° | 0.0° |
CAD | CAB | CAC | H3 | 179.2° | 180.0° |
NAH | NAG | CAC | CAB | 0.5° | 0.0° |
NAG | NAH | CAD | H1 | 178.0° | 179.7° |
NAH | NAG | CAC | H3 | 179.6° | 180.0° |
NAG | NAH | CAF | H4 | 160.1° | 65.0° |
NAG | NAH | CAF | H5 | 80.7° | 175.0° |
CAB | CAC | NAG | H3 | 180.0° | 180.0° |
CAC | CAB | CAD | H1 | 178.4° | 179.7° |
NAG | CAC | CAB | H2 | 179.3° | 180.0° |
H1 | CAD | CAB | H2 | 1.6° | 0.3° |
H2 | CAB | CAC | H3 | 0.8° | 0.0° |
H4 | CAF | CAE | H6 | 51.8° | 180.0° |
H4 | CAF | CAE | H7 | 69.1° | 60.1° |
H5 | CAF | CAE | H6 | 67.3° | 60.0° |
H5 | CAF | CAE | H7 | 171.8° | 180.0° |
H6 | CAE | OAA | H8 | 60.5° | 60.0° |
H7 | CAE | OAA | H8 | 60.4° | 60.0° |