2BG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAE | CAC | doub | 1.38Å | 1.40Å | Aromatic |
CAE | CAK | sing | 1.39Å | 1.33Å | Aromatic |
CAC | CAB | sing | 1.39Å | 1.39Å | Aromatic |
SAH | CAK | sing | 1.76Å | 1.71Å | Aromatic |
SAH | CAI | sing | 1.71Å | 1.69Å | Aromatic |
CAK | CAJ | doub | 1.40Å | 1.34Å | Aromatic |
CAB | CAD | doub | 1.36Å | 1.73Å | Aromatic |
CAJ | CAD | sing | 1.41Å | 1.33Å | Aromatic |
CAJ | NAG | sing | 1.35Å | 1.34Å | Aromatic |
CAI | NAG | doub | 1.28Å | 1.33Å | Aromatic |
CAI | CAF | sing | 1.51Å | 1.51Å | |
CAF | NAA | sing | 1.47Å | 1.47Å | |
CAD | H1 | sing | 1.08Å | 1.08Å | |
CAB | H2 | sing | 1.08Å | 1.08Å | |
CAC | H3 | sing | 1.08Å | 1.08Å | |
CAE | H4 | sing | 1.08Å | 1.08Å | |
CAF | H5 | sing | 1.09Å | 1.10Å | |
CAF | H6 | sing | 1.09Å | 1.10Å | |
NAA | H7 | sing | 1.01Å | 1.00Å | |
NAA | H8 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | CAE | CAK | 126.3° | 119.9° |
CAE | CAC | CAB | 125.7° | 120.1° |
CAE | CAC | H3 | 117.1° | 120.0° |
CAC | CAE | H4 | 116.8° | 120.0° |
CAE | CAK | SAH | 131.9° | 131.7° |
CAE | CAK | CAJ | 120.2° | 120.3° |
CAK | CAE | H4 | 116.8° | 120.1° |
CAC | CAB | CAD | 103.0° | 120.8° |
CAC | CAB | H2 | 128.5° | 119.6° |
CAB | CAC | H3 | 117.2° | 120.0° |
CAK | SAH | CAI | 92.8° | 90.8° |
SAH | CAK | CAJ | 107.9° | 108.0° |
SAH | CAI | NAG | 109.9° | 111.5° |
SAH | CAI | CAF | 126.5° | 124.2° |
CAK | CAJ | CAD | 119.1° | 118.5° |
CAK | CAJ | NAG | 115.4° | 111.8° |
CAB | CAD | CAJ | 125.7° | 120.4° |
CAB | CAD | H1 | 117.1° | 119.8° |
CAD | CAB | H2 | 128.5° | 119.6° |
CAD | CAJ | NAG | 125.4° | 129.7° |
CAJ | CAD | H1 | 117.2° | 119.8° |
CAJ | NAG | CAI | 113.9° | 117.8° |
NAG | CAI | CAF | 123.6° | 124.2° |
CAI | CAF | NAA | 110.0° | 109.5° |
CAI | CAF | H5 | 109.3° | 109.5° |
CAI | CAF | H6 | 109.3° | 109.5° |
NAA | CAF | H5 | 109.4° | 109.4° |
NAA | CAF | H6 | 109.4° | 109.5° |
CAF | NAA | H7 | 109.5° | 111.0° |
CAF | NAA | H8 | 109.4° | 111.0° |
H5 | CAF | H6 | 109.4° | 109.4° |
H7 | NAA | H8 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | CAE | CAK | H4 | 180.0° | 179.9° |
CAE | CAC | CAB | H3 | 180.0° | 179.9° |
CAC | CAE | CAK | SAH | 180.0° | 180.0° |
CAC | CAE | CAK | CAJ | 0.2° | 0.2° |
CAE | CAC | CAB | CAD | 0.6° | 0.0° |
CAE | CAC | CAB | H2 | 179.4° | 179.9° |
CAK | CAE | CAC | CAB | 0.2° | 0.1° |
CAE | CAK | SAH | CAJ | 179.8° | 179.9° |
CAE | CAK | SAH | CAI | 179.8° | 179.9° |
CAE | CAK | CAJ | CAD | 1.0° | 0.1° |
CAE | CAK | CAJ | NAG | 179.6° | 179.9° |
CAK | CAE | CAC | H3 | 179.8° | 180.0° |
CAC | CAB | CAD | H2 | 180.0° | 179.9° |
CAC | CAB | CAD | CAJ | 1.4° | 0.1° |
CAC | CAB | CAD | H1 | 178.6° | 180.0° |
CAB | CAC | CAE | H4 | 179.8° | 179.9° |
SAH | CAK | CAJ | CAD | 179.2° | 180.0° |
SAH | CAK | CAJ | NAG | 0.2° | 0.0° |
CAK | SAH | CAI | NAG | 0.2° | 0.0° |
CAK | SAH | CAI | CAF | 179.8° | 180.0° |
SAH | CAK | CAE | H4 | 0.0° | 0.0° |
CAI | SAH | CAK | CAJ | 0.0° | 0.0° |
SAH | CAI | NAG | CAJ | 0.3° | 0.0° |
SAH | CAI | NAG | CAF | 179.9° | 180.0° |
SAH | CAI | CAF | NAA | 175.6° | 90.0° |
SAH | CAI | CAF | H5 | 64.3° | 30.0° |
SAH | CAI | CAF | H6 | 55.5° | 150.0° |
CAK | CAJ | CAD | CAB | 1.7° | 0.1° |
CAK | CAJ | CAD | NAG | 179.3° | 180.0° |
CAK | CAJ | NAG | CAI | 0.3° | 0.0° |
CAK | CAJ | CAD | H1 | 178.3° | 180.0° |
CAJ | CAK | CAE | H4 | 179.8° | 179.9° |
CAB | CAD | CAJ | H1 | 180.0° | 179.9° |
CAB | CAD | CAJ | NAG | 179.0° | 180.0° |
CAD | CAB | CAC | H3 | 179.4° | 179.9° |
CAD | CAJ | NAG | CAI | 179.0° | 180.0° |
CAJ | CAD | CAB | H2 | 178.6° | 180.0° |
CAJ | NAG | CAI | CAF | 179.6° | 180.0° |
NAG | CAJ | CAD | H1 | 1.0° | 0.0° |
NAG | CAI | CAF | NAA | 4.4° | 90.0° |
NAG | CAI | CAF | H5 | 115.8° | 150.0° |
NAG | CAI | CAF | H6 | 124.5° | 30.0° |
CAI | CAF | NAA | H5 | 120.1° | 120.0° |
CAI | CAF | NAA | H6 | 120.1° | 120.0° |
CAI | CAF | H5 | H6 | 119.7° | 120.0° |
CAI | CAF | NAA | H7 | 180.0° | 56.0° |
CAI | CAF | NAA | H8 | 60.0° | 180.0° |
NAA | CAF | H5 | H6 | 119.7° | 120.0° |
CAF | NAA | H7 | H8 | 120.0° | 123.9° |
H1 | CAD | CAB | H2 | 1.4° | 0.0° |
H2 | CAB | CAC | H3 | 0.6° | 0.0° |
H3 | CAC | CAE | H4 | 0.2° | 0.1° |
H5 | CAF | NAA | H7 | 59.9° | 64.0° |
H5 | CAF | NAA | H8 | 179.9° | 59.9° |
H6 | CAF | NAA | H7 | 59.9° | 176.1° |
H6 | CAF | NAA | H8 | 60.1° | 60.0° |