H42
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAF | CAH | sing | 1.53Å | 1.56Å | |
CAF | CAE | sing | 1.54Å | 1.54Å | |
CAH | CAK | sing | 1.51Å | 1.38Å | |
CAE | CAG | sing | 1.53Å | 1.59Å | |
CAK | CAD | doub | 1.39Å | 1.39Å | Aromatic |
CAK | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
CAG | CAJ | sing | 1.51Å | 1.39Å | |
CAD | CAI | sing | 1.39Å | 1.40Å | Aromatic |
CAJ | CAC | doub | 1.39Å | 1.39Å | Aromatic |
CAI | OAA | sing | 1.36Å | 1.37Å | |
CAI | CAB | doub | 1.39Å | 1.40Å | Aromatic |
CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
CAB | H1 | sing | 1.08Å | 1.08Å | |
CAC | H2 | sing | 1.08Å | 1.08Å | |
CAD | H3 | sing | 1.08Å | 1.08Å | |
CAE | H4 | sing | 1.09Å | 1.10Å | |
CAE | H5 | sing | 1.09Å | 1.10Å | |
CAF | H6 | sing | 1.09Å | 1.10Å | |
CAF | H7 | sing | 1.09Å | 1.10Å | |
CAG | H8 | sing | 1.09Å | 1.10Å | |
CAG | H9 | sing | 1.09Å | 1.10Å | |
CAH | H10 | sing | 1.09Å | 1.10Å | |
CAH | H11 | sing | 1.09Å | 1.10Å | |
OAA | H12 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAH | CAF | CAE | 99.5° | 108.1° |
CAF | CAH | CAK | 123.2° | 110.5° |
CAH | CAF | H6 | 111.9° | 109.7° |
CAH | CAF | H7 | 111.9° | 109.7° |
CAF | CAH | H10 | 105.9° | 109.3° |
CAF | CAH | H11 | 105.9° | 109.3° |
CAF | CAE | CAG | 100.9° | 108.3° |
CAF | CAE | H4 | 111.6° | 109.8° |
CAF | CAE | H5 | 111.6° | 109.7° |
CAE | CAF | H6 | 111.9° | 110.0° |
CAE | CAF | H7 | 111.9° | 109.6° |
CAH | CAK | CAD | 121.6° | 117.7° |
CAH | CAK | CAJ | 116.9° | 122.6° |
CAK | CAH | H10 | 105.9° | 109.0° |
CAK | CAH | H11 | 105.9° | 109.5° |
CAE | CAG | CAJ | 121.1° | 110.6° |
CAG | CAE | H4 | 111.6° | 109.6° |
CAG | CAE | H5 | 111.5° | 109.7° |
CAE | CAG | H8 | 106.5° | 109.3° |
CAE | CAG | H9 | 106.5° | 109.2° |
CAD | CAK | CAJ | 120.6° | 119.8° |
CAK | CAD | CAI | 118.8° | 120.5° |
CAK | CAD | H3 | 120.6° | 119.8° |
CAK | CAJ | CAG | 116.5° | 122.6° |
CAK | CAJ | CAC | 120.8° | 119.8° |
CAG | CAJ | CAC | 122.0° | 117.7° |
CAJ | CAG | H8 | 106.5° | 109.2° |
CAJ | CAG | H9 | 106.5° | 109.2° |
CAD | CAI | OAA | 119.7° | 120.1° |
CAD | CAI | CAB | 120.3° | 119.6° |
CAI | CAD | H3 | 120.6° | 119.7° |
CAJ | CAC | CAB | 118.7° | 120.6° |
CAJ | CAC | H2 | 120.6° | 119.7° |
OAA | CAI | CAB | 120.0° | 120.2° |
CAI | OAA | H12 | 109.5° | 114.1° |
CAI | CAB | CAC | 120.4° | 119.7° |
CAI | CAB | H1 | 119.8° | 120.2° |
CAC | CAB | H1 | 119.8° | 120.1° |
CAB | CAC | H2 | 120.7° | 119.7° |
H4 | CAE | H5 | 109.5° | 109.6° |
H6 | CAF | H7 | 109.5° | 109.7° |
H8 | CAG | H9 | 109.5° | 109.3° |
H10 | CAH | H11 | 109.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAH | CAF | CAE | H6 | 118.3° | 119.8° |
CAH | CAF | CAE | H7 | 118.3° | 119.5° |
CAF | CAH | CAK | H10 | 121.9° | 120.1° |
CAF | CAH | CAK | H11 | 121.9° | 120.4° |
CAH | CAF | CAE | CAG | 61.9° | 70.2° |
CAF | CAH | CAK | CAD | 160.4° | 162.4° |
CAF | CAH | CAK | CAJ | 30.1° | 18.0° |
CAH | CAF | CAE | H4 | 56.7° | 49.6° |
CAH | CAF | CAE | H5 | 179.5° | 170.1° |
CAH | CAF | H6 | H7 | 124.7° | 120.5° |
CAF | CAH | H10 | H11 | 113.8° | 119.5° |
CAE | CAF | CAH | CAK | 59.0° | 51.4° |
CAF | CAE | CAG | H4 | 118.6° | 119.9° |
CAF | CAE | CAG | H5 | 118.6° | 119.7° |
CAF | CAE | CAG | CAJ | 59.1° | 51.1° |
CAF | CAE | H4 | H5 | 124.0° | 120.6° |
CAE | CAF | H6 | H7 | 124.7° | 120.6° |
CAF | CAE | CAG | H8 | 179.3° | 171.4° |
CAF | CAE | CAG | H9 | 62.5° | 69.1° |
CAE | CAF | CAH | H10 | 179.1° | 171.3° |
CAE | CAF | CAH | H11 | 62.9° | 69.1° |
CAH | CAK | CAD | CAJ | 169.1° | 179.6° |
CAH | CAK | CAJ | CAG | 11.7° | 0.5° |
CAH | CAK | CAD | CAI | 174.7° | 179.7° |
CAH | CAK | CAJ | CAC | 177.4° | 179.6° |
CAH | CAK | CAD | H3 | 5.3° | 0.2° |
CAK | CAH | CAF | H6 | 177.3° | 68.6° |
CAK | CAH | CAF | H7 | 59.3° | 170.9° |
CAK | CAH | H10 | H11 | 113.8° | 119.6° |
CAE | CAG | CAJ | CAK | 29.6° | 17.5° |
CAE | CAG | CAJ | H8 | 121.6° | 120.3° |
CAE | CAG | CAJ | H9 | 121.6° | 120.2° |
CAE | CAG | CAJ | CAC | 159.6° | 162.6° |
CAG | CAE | H4 | H5 | 124.0° | 120.5° |
CAG | CAE | CAF | H6 | 179.8° | 49.6° |
CAG | CAE | CAF | H7 | 56.5° | 170.3° |
CAE | CAG | H8 | H9 | 114.8° | 119.5° |
CAD | CAK | CAJ | CAG | 178.7° | 179.9° |
CAK | CAD | CAI | H3 | 180.0° | 179.9° |
CAD | CAK | CAJ | CAC | 7.9° | 0.0° |
CAK | CAD | CAI | OAA | 177.7° | 180.0° |
CAK | CAD | CAI | CAB | 1.6° | 0.0° |
CAD | CAK | CAH | H10 | 38.6° | 42.4° |
CAD | CAK | CAH | H11 | 77.7° | 77.1° |
CAK | CAJ | CAG | CAC | 170.7° | 179.9° |
CAJ | CAK | CAD | CAI | 5.7° | 0.1° |
CAK | CAJ | CAC | CAB | 5.8° | 0.2° |
CAK | CAJ | CAC | H2 | 174.2° | 179.9° |
CAJ | CAK | CAD | H3 | 174.4° | 179.8° |
CAK | CAJ | CAG | H8 | 151.3° | 137.8° |
CAK | CAJ | CAG | H9 | 92.0° | 102.7° |
CAJ | CAK | CAH | H10 | 152.0° | 138.0° |
CAJ | CAK | CAH | H11 | 91.7° | 102.5° |
CAG | CAJ | CAC | CAB | 176.2° | 179.7° |
CAG | CAJ | CAC | H2 | 3.8° | 0.2° |
CAJ | CAG | CAE | H4 | 59.5° | 68.8° |
CAJ | CAG | CAE | H5 | 177.7° | 170.8° |
CAJ | CAG | H8 | H9 | 114.7° | 119.4° |
CAD | CAI | OAA | CAB | 179.3° | 179.9° |
CAD | CAI | CAB | CAC | 0.3° | 0.2° |
CAD | CAI | CAB | H1 | 179.7° | 179.9° |
CAD | CAI | OAA | H12 | 180.0° | 90.1° |
CAJ | CAC | CAB | CAI | 1.7° | 0.3° |
CAJ | CAC | CAB | H2 | 180.0° | 179.9° |
CAJ | CAC | CAB | H1 | 178.2° | 180.0° |
CAC | CAJ | CAG | H8 | 38.0° | 42.3° |
CAC | CAJ | CAG | H9 | 78.8° | 77.2° |
OAA | CAI | CAB | CAC | 179.5° | 179.8° |
OAA | CAI | CAB | H1 | 0.5° | 0.0° |
OAA | CAI | CAD | H3 | 2.3° | 0.1° |
CAI | CAB | CAC | H1 | 180.0° | 179.7° |
CAI | CAB | CAC | H2 | 178.3° | 179.8° |
CAB | CAI | CAD | H3 | 178.4° | 179.9° |
CAB | CAI | OAA | H12 | 0.8° | 89.9° |
H1 | CAB | CAC | H2 | 1.8° | 0.1° |
H4 | CAE | CAF | H6 | 61.6° | 169.4° |
H4 | CAE | CAF | H7 | 175.1° | 69.9° |
H4 | CAE | CAG | H8 | 62.1° | 51.5° |
H4 | CAE | CAG | H9 | 178.9° | 171.0° |
H5 | CAE | CAF | H6 | 61.2° | 70.1° |
H5 | CAE | CAF | H7 | 62.1° | 50.6° |
H5 | CAE | CAG | H8 | 60.7° | 68.9° |
H5 | CAE | CAG | H9 | 56.1° | 50.6° |
H6 | CAF | CAH | H10 | 60.8° | 51.3° |
H6 | CAF | CAH | H11 | 55.4° | 170.9° |
H7 | CAF | CAH | H10 | 62.5° | 69.2° |
H7 | CAF | CAH | H11 | 178.8° | 50.3° |