S5V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | CAH | sing | 1.53Å | 1.55Å | |
CAH | CAE | sing | 1.51Å | 1.45Å | |
CAH | CAJ | sing | 1.53Å | 1.53Å | |
CAD | CAE | doub | 1.38Å | 1.41Å | Aromatic |
CAD | CAC | sing | 1.39Å | 1.37Å | Aromatic |
OAK | CAC | sing | 1.36Å | 1.38Å | |
CAE | CAF | sing | 1.38Å | 1.40Å | Aromatic |
CAC | CAB | doub | 1.39Å | 1.41Å | Aromatic |
CAF | CAG | doub | 1.38Å | 1.41Å | Aromatic |
CAB | CAG | sing | 1.38Å | 1.40Å | Aromatic |
CAB | CAA | sing | 1.51Å | 1.42Å | |
CAI | H1 | sing | 1.09Å | 1.10Å | |
CAI | H2 | sing | 1.09Å | 1.10Å | |
CAI | H3 | sing | 1.09Å | 1.10Å | |
CAH | H4 | sing | 1.09Å | 1.10Å | |
CAJ | H5 | sing | 1.09Å | 1.10Å | |
CAJ | H6 | sing | 1.09Å | 1.10Å | |
CAJ | H7 | sing | 1.09Å | 1.10Å | |
CAD | H8 | sing | 1.08Å | 1.08Å | |
OAK | H9 | sing | 0.97Å | 0.95Å | |
CAA | H10 | sing | 1.09Å | 1.10Å | |
CAA | H11 | sing | 1.09Å | 1.10Å | |
CAA | H12 | sing | 1.09Å | 1.10Å | |
CAG | H13 | sing | 1.08Å | 1.08Å | |
CAF | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAI | CAH | CAE | 111.4° | 109.5° |
CAI | CAH | CAJ | 107.8° | 109.5° |
CAH | CAI | H1 | 109.5° | 109.5° |
CAH | CAI | H2 | 109.5° | 109.4° |
CAH | CAI | H3 | 109.5° | 109.5° |
CAI | CAH | H4 | 107.5° | 109.5° |
CAE | CAH | CAJ | 113.6° | 109.5° |
CAH | CAE | CAD | 117.2° | 120.0° |
CAH | CAE | CAF | 126.4° | 119.9° |
CAE | CAH | H4 | 108.6° | 109.4° |
CAJ | CAH | H4 | 107.7° | 109.5° |
CAH | CAJ | H5 | 109.5° | 109.5° |
CAH | CAJ | H6 | 109.5° | 109.5° |
CAH | CAJ | H7 | 109.4° | 109.5° |
CAE | CAD | CAC | 121.6° | 120.0° |
CAD | CAE | CAF | 116.4° | 120.1° |
CAE | CAD | H8 | 119.2° | 120.0° |
CAD | CAC | OAK | 121.1° | 120.1° |
CAD | CAC | CAB | 123.2° | 119.9° |
CAC | CAD | H8 | 119.2° | 120.0° |
OAK | CAC | CAB | 115.7° | 120.1° |
CAC | OAK | H9 | 109.5° | 114.0° |
CAE | CAF | CAG | 121.5° | 120.1° |
CAE | CAF | H14 | 119.2° | 120.0° |
CAC | CAB | CAG | 115.1° | 120.0° |
CAC | CAB | CAA | 123.0° | 120.0° |
CAF | CAG | CAB | 122.2° | 120.0° |
CAF | CAG | H13 | 118.9° | 120.0° |
CAG | CAF | H14 | 119.3° | 119.9° |
CAG | CAB | CAA | 121.9° | 120.0° |
CAB | CAG | H13 | 118.9° | 120.0° |
CAB | CAA | H10 | 109.5° | 109.5° |
CAB | CAA | H11 | 109.5° | 109.5° |
CAB | CAA | H12 | 109.5° | 109.4° |
H1 | CAI | H2 | 109.5° | 109.5° |
H1 | CAI | H3 | 109.5° | 109.5° |
H2 | CAI | H3 | 109.4° | 109.5° |
H5 | CAJ | H6 | 109.5° | 109.5° |
H5 | CAJ | H7 | 109.4° | 109.5° |
H6 | CAJ | H7 | 109.5° | 109.4° |
H10 | CAA | H11 | 109.5° | 109.5° |
H10 | CAA | H12 | 109.5° | 109.5° |
H11 | CAA | H12 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAI | CAH | CAE | CAJ | 122.0° | 120.0° |
CAI | CAH | CAE | H4 | 118.2° | 120.0° |
CAI | CAH | CAJ | H4 | 115.7° | 120.0° |
CAI | CAH | CAE | CAD | 79.2° | 120.3° |
CAI | CAH | CAE | CAF | 99.3° | 60.0° |
CAH | CAI | H1 | H2 | 120.0° | 120.0° |
CAH | CAI | H1 | H3 | 120.0° | 120.0° |
CAH | CAI | H2 | H3 | 120.0° | 120.0° |
CAI | CAH | CAJ | H5 | 180.0° | 60.0° |
CAI | CAH | CAJ | H6 | 60.0° | 180.0° |
CAI | CAH | CAJ | H7 | 60.0° | 60.0° |
CAE | CAH | CAJ | H4 | 120.4° | 119.9° |
CAH | CAE | CAD | CAF | 178.7° | 179.7° |
CAH | CAE | CAD | CAC | 179.0° | 180.0° |
CAH | CAE | CAF | CAG | 178.2° | 179.8° |
CAE | CAH | CAI | H1 | 180.0° | 60.1° |
CAE | CAH | CAI | H2 | 60.0° | 179.9° |
CAE | CAH | CAI | H3 | 60.0° | 60.0° |
CAE | CAH | CAJ | H5 | 56.1° | 60.1° |
CAE | CAH | CAJ | H6 | 64.0° | 60.0° |
CAE | CAH | CAJ | H7 | 176.0° | 180.0° |
CAH | CAE | CAD | H8 | 1.0° | 0.1° |
CAH | CAE | CAF | H14 | 1.8° | 0.0° |
CAJ | CAH | CAE | CAD | 158.8° | 119.7° |
CAJ | CAH | CAE | CAF | 22.6° | 60.0° |
CAJ | CAH | CAI | H1 | 54.7° | 60.0° |
CAJ | CAH | CAI | H2 | 65.3° | 60.0° |
CAJ | CAH | CAI | H3 | 174.8° | 180.0° |
CAH | CAJ | H5 | H6 | 120.0° | 120.1° |
CAH | CAJ | H5 | H7 | 120.0° | 120.0° |
CAH | CAJ | H6 | H7 | 120.0° | 120.0° |
CAE | CAD | CAC | H8 | 180.0° | 179.9° |
CAE | CAD | CAC | OAK | 178.6° | 180.0° |
CAE | CAD | CAC | CAB | 1.1° | 0.1° |
CAD | CAE | CAF | CAG | 3.3° | 0.5° |
CAD | CAE | CAH | H4 | 39.0° | 0.3° |
CAD | CAE | CAF | H14 | 176.7° | 179.7° |
CAD | CAC | OAK | CAB | 177.6° | 179.9° |
CAC | CAD | CAE | CAF | 2.3° | 0.3° |
CAD | CAC | CAB | CAG | 0.8° | 0.0° |
CAD | CAC | CAB | CAA | 178.9° | 179.9° |
CAD | CAC | OAK | H9 | 180.0° | 90.0° |
OAK | CAC | CAB | CAG | 178.3° | 180.0° |
OAK | CAC | CAB | CAA | 1.3° | 0.0° |
OAK | CAC | CAD | H8 | 1.4° | 0.1° |
CAE | CAF | CAG | H14 | 180.0° | 179.8° |
CAE | CAF | CAG | CAB | 3.2° | 0.5° |
CAF | CAE | CAH | H4 | 142.5° | 180.0° |
CAF | CAE | CAD | H8 | 177.7° | 179.8° |
CAE | CAF | CAG | H13 | 176.8° | 179.7° |
CAC | CAB | CAG | CAF | 1.7° | 0.2° |
CAC | CAB | CAG | CAA | 179.7° | 180.0° |
CAB | CAC | CAD | H8 | 178.8° | 179.9° |
CAB | CAC | OAK | H9 | 2.4° | 90.0° |
CAC | CAB | CAA | H10 | 89.8° | 90.0° |
CAC | CAB | CAA | H11 | 150.2° | 150.0° |
CAC | CAB | CAA | H12 | 30.2° | 30.0° |
CAC | CAB | CAG | H13 | 178.3° | 180.0° |
CAF | CAG | CAB | H13 | 180.0° | 179.8° |
CAF | CAG | CAB | CAA | 177.9° | 179.7° |
CAG | CAB | CAA | H10 | 89.8° | 90.0° |
CAG | CAB | CAA | H11 | 30.2° | 30.1° |
CAG | CAB | CAA | H12 | 150.2° | 150.0° |
CAB | CAG | CAF | H14 | 176.8° | 179.7° |
CAB | CAA | H10 | H11 | 120.0° | 120.0° |
CAB | CAA | H10 | H12 | 120.0° | 120.0° |
CAB | CAA | H11 | H12 | 120.0° | 119.9° |
CAA | CAB | CAG | H13 | 2.1° | 0.0° |
H1 | CAI | H2 | H3 | 120.0° | 120.0° |
H1 | CAI | CAH | H4 | 61.1° | 180.0° |
H2 | CAI | CAH | H4 | 178.9° | 60.0° |
H3 | CAI | CAH | H4 | 58.9° | 60.0° |
H4 | CAH | CAJ | H5 | 64.3° | NaN° |
H4 | CAH | CAJ | H6 | 175.7° | 60.0° |
H4 | CAH | CAJ | H7 | 55.7° | 60.0° |
H5 | CAJ | H6 | H7 | 120.0° | 120.0° |
H10 | CAA | H11 | H12 | 120.0° | 120.1° |
H13 | CAG | CAF | H14 | 3.2° | 0.0° |