HXT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAA | CAI | doub | 1.21Å | 1.23Å | |
CAI | CAJ | sing | 1.47Å | 1.39Å | |
CAI | CAH | sing | 1.51Å | 1.53Å | |
CAG | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
CAG | CAE | sing | 1.38Å | 1.39Å | Aromatic |
OAB | CAH | sing | 1.43Å | 1.43Å | |
CAJ | CAF | sing | 1.40Å | 1.39Å | Aromatic |
CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
CAF | H1 | sing | 1.08Å | 1.08Å | |
CAD | H2 | sing | 1.08Å | 1.08Å | |
CAC | H3 | sing | 1.08Å | 1.08Å | |
CAE | H4 | sing | 1.08Å | 1.08Å | |
CAG | H5 | sing | 1.08Å | 1.08Å | |
CAH | H6 | sing | 1.09Å | 1.10Å | |
CAH | H7 | sing | 1.09Å | 1.10Å | |
OAB | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAA | CAI | CAJ | 120.8° | 120.0° |
OAA | CAI | CAH | 121.7° | 120.1° |
CAJ | CAI | CAH | 117.1° | 120.0° |
CAI | CAJ | CAG | 119.6° | 120.2° |
CAI | CAJ | CAF | 120.4° | 120.2° |
CAI | CAH | OAB | 111.6° | 109.4° |
CAI | CAH | H6 | 108.9° | 109.5° |
CAI | CAH | H7 | 109.0° | 109.5° |
CAJ | CAG | CAE | 119.6° | 119.9° |
CAG | CAJ | CAF | 119.3° | 119.6° |
CAJ | CAG | H5 | 120.2° | 120.0° |
CAG | CAE | CAC | 121.0° | 120.2° |
CAG | CAE | H4 | 119.5° | 119.9° |
CAE | CAG | H5 | 120.2° | 120.1° |
OAB | CAH | H6 | 108.9° | 109.5° |
OAB | CAH | H7 | 108.9° | 109.4° |
CAH | OAB | H8 | 109.5° | 114.0° |
CAJ | CAF | CAD | 121.2° | 119.8° |
CAJ | CAF | H1 | 119.4° | 120.1° |
CAE | CAC | CAD | 119.7° | 120.3° |
CAE | CAC | H3 | 120.1° | 119.8° |
CAC | CAE | H4 | 119.5° | 119.9° |
CAF | CAD | CAC | 119.2° | 120.2° |
CAD | CAF | H1 | 119.4° | 120.1° |
CAF | CAD | H2 | 120.4° | 119.9° |
CAC | CAD | H2 | 120.4° | 119.9° |
CAD | CAC | H3 | 120.2° | 119.9° |
H6 | CAH | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAA | CAI | CAJ | CAH | 172.9° | 179.9° |
OAA | CAI | CAJ | CAG | 16.3° | 0.1° |
OAA | CAI | CAH | OAB | 44.3° | 0.1° |
OAA | CAI | CAJ | CAF | 173.2° | 179.4° |
OAA | CAI | CAH | H6 | 76.0° | 119.9° |
OAA | CAI | CAH | H7 | 164.6° | 120.0° |
CAI | CAJ | CAG | CAF | 170.7° | 179.4° |
CAI | CAJ | CAG | CAE | 168.5° | 180.0° |
CAJ | CAI | CAH | OAB | 142.9° | 180.0° |
CAI | CAJ | CAF | CAD | 167.9° | 180.0° |
CAI | CAJ | CAF | H1 | 12.1° | 0.3° |
CAI | CAJ | CAG | H5 | 11.5° | 0.6° |
CAJ | CAI | CAH | H6 | 96.8° | 60.0° |
CAJ | CAI | CAH | H7 | 22.6° | 60.1° |
CAH | CAI | CAJ | CAG | 156.6° | 180.0° |
CAI | CAH | OAB | H6 | 120.3° | 120.0° |
CAI | CAH | OAB | H7 | 120.3° | 119.9° |
CAH | CAI | CAJ | CAF | 14.0° | 0.6° |
CAI | CAH | H6 | H7 | 119.0° | 120.0° |
CAI | CAH | OAB | H8 | 17.6° | 180.0° |
CAJ | CAG | CAE | H5 | 180.0° | 179.5° |
CAJ | CAG | CAE | CAC | 0.1° | 0.3° |
CAG | CAJ | CAF | CAD | 2.7° | 0.6° |
CAG | CAJ | CAF | H1 | 177.3° | 179.7° |
CAJ | CAG | CAE | H4 | 179.9° | 179.7° |
CAE | CAG | CAJ | CAF | 2.1° | 0.6° |
CAG | CAE | CAC | H4 | 180.0° | 180.0° |
CAG | CAE | CAC | CAD | 1.4° | 0.0° |
CAG | CAE | CAC | H3 | 178.6° | 180.0° |
OAB | CAH | H6 | H7 | 119.0° | 120.0° |
CAJ | CAF | CAD | H1 | 180.0° | 179.7° |
CAJ | CAF | CAD | CAC | 1.1° | 0.3° |
CAJ | CAF | CAD | H2 | 178.9° | 179.8° |
CAF | CAJ | CAG | H5 | 177.8° | 180.0° |
CAE | CAC | CAD | CAF | 0.9° | 0.0° |
CAE | CAC | CAD | H3 | 180.0° | 180.0° |
CAE | CAC | CAD | H2 | 179.1° | 179.9° |
CAC | CAE | CAG | H5 | 179.9° | 179.7° |
CAF | CAD | CAC | H2 | 180.0° | 179.9° |
CAF | CAD | CAC | H3 | 179.1° | 180.0° |
CAC | CAD | CAF | H1 | 178.8° | 180.0° |
CAD | CAC | CAE | H4 | 178.6° | 180.0° |
H1 | CAF | CAD | H2 | 1.1° | 0.1° |
H2 | CAD | CAC | H3 | 0.9° | 0.1° |
H3 | CAC | CAE | H4 | 1.4° | 0.0° |
H4 | CAE | CAG | H5 | 0.1° | 0.3° |
H6 | CAH | OAB | H8 | 102.7° | 60.0° |
H7 | CAH | OAB | H8 | 137.9° | 60.0° |