BZ2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | OAA | sing | 1.35Å | 1.26Å | |
OAA | HOAA | sing | 0.97Å | 0.95Å | |
OAB | CAI | doub | 1.22Å | 1.24Å | |
CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
CAE | CAC | sing | 1.37Å | 1.38Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAK | CAE | doub | 1.40Å | 1.40Å | Aromatic |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAL | CAF | doub | 1.39Å | 1.39Å | Aromatic |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAJ | CAG | doub | 1.36Å | 1.33Å | Aromatic |
CAG | CAK | sing | 1.46Å | 1.33Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAJ | OAH | sing | 1.35Å | 1.38Å | Aromatic |
OAH | CAL | sing | 1.35Å | 1.39Å | Aromatic |
CAI | CAJ | sing | 1.47Å | 1.53Å | |
CAL | CAK | sing | 1.41Å | 1.39Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAI | OAA | HOAA | 109.5° | 117.0° |
OAA | CAI | OAB | 124.6° | 120.0° |
OAA | CAI | CAJ | 119.9° | 120.0° |
OAB | CAI | CAJ | 115.4° | 120.0° |
CAD | CAC | CAE | 118.2° | 120.5° |
CAD | CAC | HAC | 120.9° | 119.8° |
CAC | CAD | CAF | 121.5° | 120.8° |
CAC | CAD | HAD | 119.2° | 119.6° |
CAE | CAC | HAC | 120.9° | 119.8° |
CAC | CAE | CAK | 120.5° | 119.7° |
CAC | CAE | HAE | 119.7° | 120.2° |
CAF | CAD | HAD | 119.2° | 119.6° |
CAD | CAF | CAL | 120.5° | 119.8° |
CAD | CAF | HAF | 119.7° | 120.1° |
CAK | CAE | HAE | 119.8° | 120.1° |
CAE | CAK | CAG | 131.5° | 134.2° |
CAE | CAK | CAL | 121.5° | 120.0° |
CAL | CAF | HAF | 119.7° | 120.0° |
CAF | CAL | OAH | 134.1° | 133.3° |
CAF | CAL | CAK | 117.7° | 119.2° |
CAJ | CAG | CAK | 109.9° | 106.1° |
CAJ | CAG | HAG | 125.0° | 127.0° |
CAG | CAJ | OAH | 110.2° | 109.7° |
CAG | CAJ | CAI | 122.6° | 125.1° |
CAK | CAG | HAG | 125.1° | 126.9° |
CAG | CAK | CAL | 107.0° | 105.7° |
CAJ | OAH | CAL | 104.7° | 110.9° |
OAH | CAJ | CAI | 127.2° | 125.2° |
OAH | CAL | CAK | 108.1° | 107.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAA | CAI | OAB | CAJ | 174.9° | 180.0° |
OAA | CAI | CAJ | CAG | 5.1° | 180.0° |
OAA | CAI | CAJ | OAH | 178.4° | 0.1° |
HOAA | OAA | CAI | OAB | 0.0° | 0.1° |
HOAA | OAA | CAI | CAJ | 174.7° | 180.0° |
OAB | CAI | CAJ | CAG | 170.1° | 0.0° |
OAB | CAI | CAJ | OAH | 6.4° | 179.9° |
CAD | CAC | CAE | HAC | 180.0° | 179.7° |
CAC | CAD | CAF | HAD | 180.0° | 179.9° |
CAD | CAC | CAE | CAK | 0.1° | 0.3° |
CAD | CAC | CAE | HAE | 180.0° | 179.6° |
CAC | CAD | CAF | CAL | 0.1° | 0.0° |
CAC | CAD | CAF | HAF | 180.0° | 179.9° |
CAE | CAC | CAD | CAF | 0.0° | 0.3° |
CAE | CAC | CAD | HAD | 180.0° | 179.8° |
CAC | CAE | CAK | HAE | 180.0° | 179.9° |
CAC | CAE | CAK | CAG | 179.1° | 180.0° |
CAC | CAE | CAK | CAL | 0.2° | 0.0° |
HAC | CAC | CAD | CAF | 180.0° | 179.9° |
HAC | CAC | CAD | HAD | 0.0° | 0.1° |
HAC | CAC | CAE | CAK | 179.9° | 179.9° |
HAC | CAC | CAE | HAE | 0.1° | 0.0° |
CAD | CAF | CAL | HAF | 180.0° | 179.9° |
CAD | CAF | CAL | OAH | 179.7° | 180.0° |
CAD | CAF | CAL | CAK | 0.2° | 0.3° |
HAD | CAD | CAF | CAL | 179.9° | 179.9° |
HAD | CAD | CAF | HAF | 0.0° | 0.0° |
CAE | CAK | CAL | CAF | 0.2° | 0.3° |
CAE | CAK | CAG | CAJ | 179.9° | 180.0° |
CAE | CAK | CAG | CAL | 179.4° | 180.0° |
CAE | CAK | CAG | HAG | 0.1° | 0.0° |
CAE | CAK | CAL | OAH | 179.9° | 179.9° |
HAE | CAE | CAK | CAG | 0.9° | 0.1° |
HAE | CAE | CAK | CAL | 179.8° | 179.9° |
CAF | CAL | CAK | CAG | 179.2° | 179.7° |
CAF | CAL | OAH | CAJ | 179.6° | 179.6° |
CAF | CAL | OAH | CAK | 179.6° | 179.8° |
HAF | CAF | CAL | OAH | 0.3° | 0.0° |
HAF | CAF | CAL | CAK | 179.9° | 179.8° |
CAJ | CAG | CAK | HAG | 180.0° | 180.0° |
CAG | CAJ | OAH | CAI | 176.9° | 179.9° |
CAG | CAJ | OAH | CAL | 0.5° | 0.2° |
CAJ | CAG | CAK | CAL | 0.8° | 0.0° |
CAK | CAG | CAJ | OAH | 0.8° | 0.1° |
CAG | CAK | CAL | OAH | 0.5° | 0.1° |
CAK | CAG | CAJ | CAI | 177.9° | 180.0° |
HAG | CAG | CAJ | OAH | 179.2° | 179.9° |
HAG | CAG | CAJ | CAI | 2.2° | 0.0° |
HAG | CAG | CAK | CAL | 179.2° | 180.0° |
CAJ | OAH | CAL | CAK | 0.0° | 0.2° |
CAL | OAH | CAJ | CAI | 177.4° | 179.9° |