3S6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAF | doub | 1.31Å | 1.53Å | |
| CAH | CAF | sing | 1.51Å | 1.53Å | |
| CAH | O1 | sing | 1.43Å | 1.43Å | |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O4 | C1 | sing | 1.44Å | 1.46Å | |
| O4 | C4 | sing | 1.44Å | 1.43Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.50Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| CAA | H1A | sing | 1.08Å | 1.08Å | |
| CAA | H2A | sing | 1.08Å | 1.08Å | |
| CAF | H4A | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAF | CAH | 115.0° | 120.0° |
| CAF | CAA | H1A | 120.0° | 120.0° |
| CAF | CAA | H2A | 120.0° | 120.0° |
| CAA | CAF | H4A | 122.5° | 120.0° |
| CAF | CAH | O1 | 108.4° | 109.5° |
| CAH | CAF | H4A | 122.5° | 120.0° |
| CAF | CAH | H6 | 109.7° | 109.4° |
| CAF | CAH | H7 | 109.7° | 109.4° |
| CAH | O1 | C1 | 112.3° | 114.0° |
| O1 | CAH | H6 | 109.7° | 109.5° |
| O1 | CAH | H7 | 109.7° | 109.5° |
| O6 | C6 | C5 | 108.4° | 109.5° |
| O6 | C6 | H61 | 109.8° | 109.4° |
| O6 | C6 | H62 | 109.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 108.4° | 109.5° |
| C6 | C5 | C4 | 111.5° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.4° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.7° | 109.5° |
| C1 | O4 | C4 | 103.8° | 105.3° |
| O4 | C1 | O1 | 107.5° | 110.4° |
| O4 | C1 | C2 | 103.8° | 104.8° |
| O4 | C1 | H1 | 113.3° | 110.5° |
| O4 | C4 | C5 | 109.7° | 110.4° |
| O4 | C4 | C3 | 96.9° | 104.8° |
| O4 | C4 | H4 | 114.0° | 110.4° |
| O1 | C1 | C2 | 105.5° | 110.3° |
| O1 | C1 | H1 | 113.8° | 110.4° |
| O5 | C5 | C4 | 109.9° | 109.5° |
| O5 | C5 | H5 | 109.9° | 109.4° |
| C5 | O5 | HO5 | 109.5° | 113.9° |
| C1 | C2 | C3 | 103.1° | 104.1° |
| C1 | C2 | O2 | 113.9° | 110.5° |
| C2 | C1 | H1 | 112.2° | 110.4° |
| C1 | C2 | H2 | 109.8° | 110.5° |
| C5 | C4 | C3 | 110.5° | 110.4° |
| C5 | C4 | H4 | 112.2° | 110.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C4 | C3 | C2 | 101.6° | 104.1° |
| C4 | C3 | O3 | 112.9° | 110.5° |
| C4 | C3 | H3 | 111.1° | 110.6° |
| C3 | C4 | H4 | 112.6° | 110.4° |
| C3 | C2 | O2 | 108.5° | 110.5° |
| C2 | C3 | O3 | 106.8° | 110.5° |
| C3 | C2 | H2 | 110.1° | 110.5° |
| C2 | C3 | H3 | 111.4° | 110.6° |
| O2 | C2 | H2 | 111.1° | 110.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | H3 | 112.5° | 110.4° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H1A | CAA | H2A | 120.0° | 120.0° |
| H6 | CAH | H7 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAF | CAH | H4A | 180.0° | 180.0° |
| CAA | CAF | CAH | O1 | 139.1° | 135.0° |
| CAF | CAA | H1A | H2A | 180.0° | 179.8° |
| CAA | CAF | CAH | H6 | 101.0° | 105.0° |
| CAA | CAF | CAH | H7 | 19.3° | 14.9° |
| CAF | CAH | O1 | H6 | 119.8° | 119.9° |
| CAF | CAH | O1 | H7 | 119.8° | 120.0° |
| CAF | CAH | O1 | C1 | 156.7° | 180.0° |
| CAH | CAF | CAA | H1A | 0.0° | 180.0° |
| CAH | CAF | CAA | H2A | 180.0° | 0.2° |
| CAF | CAH | H6 | H7 | 120.5° | 119.9° |
| CAH | O1 | C1 | O4 | 88.8° | 69.7° |
| CAH | O1 | C1 | C2 | 160.9° | 175.0° |
| O1 | CAH | CAF | H4A | 40.8° | 45.0° |
| O1 | CAH | H6 | H7 | 120.5° | 120.1° |
| CAH | O1 | C1 | H1 | 37.5° | 52.7° |
| O6 | C6 | C5 | H61 | 119.9° | 120.0° |
| O6 | C6 | C5 | H62 | 119.9° | 120.0° |
| O6 | C6 | C5 | O5 | 50.5° | 65.0° |
| O6 | C6 | C5 | C4 | 171.7° | 175.0° |
| O6 | C6 | C5 | H5 | 68.9° | 55.0° |
| O6 | C6 | H61 | H62 | 120.5° | 120.0° |
| C6 | C5 | C4 | O4 | 80.5° | 56.5° |
| C6 | C5 | O5 | C4 | 122.2° | 120.0° |
| C6 | C5 | O5 | H5 | 118.6° | 120.0° |
| C6 | C5 | C4 | H5 | 119.5° | 120.0° |
| C6 | C5 | C4 | C3 | 173.8° | 171.8° |
| C6 | C5 | C4 | H4 | 47.2° | 65.8° |
| C6 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C5 | C6 | H61 | H62 | 120.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O4 | C1 | O1 | C2 | 110.2° | 115.3° |
| O4 | C1 | O1 | H1 | 126.3° | 122.4° |
| O4 | C1 | C2 | H1 | 122.6° | 118.9° |
| C1 | O4 | C4 | C5 | 168.2° | 159.3° |
| C1 | O4 | C4 | C3 | 53.4° | 40.5° |
| O4 | C1 | C2 | C3 | 2.1° | 23.9° |
| O4 | C1 | C2 | O2 | 115.3° | 94.7° |
| O4 | C1 | C2 | H2 | 119.3° | 142.6° |
| C1 | O4 | C4 | H4 | 65.1° | 78.3° |
| C4 | O4 | C1 | O1 | 75.9° | 78.3° |
| O4 | C4 | C5 | O5 | 39.8° | 63.6° |
| C4 | O4 | C1 | C2 | 35.6° | 40.5° |
| O4 | C4 | C5 | C3 | 105.7° | 115.3° |
| O4 | C4 | C5 | H4 | 127.7° | 122.3° |
| O4 | C4 | C3 | H4 | 119.6° | 118.8° |
| O4 | C4 | C3 | C2 | 50.9° | 24.0° |
| O4 | C4 | C3 | O3 | 164.9° | 142.6° |
| C4 | O4 | C1 | H1 | 157.5° | 159.4° |
| O4 | C4 | C3 | H3 | 67.6° | 94.8° |
| O4 | C4 | C5 | H5 | 160.0° | 176.4° |
| O1 | C1 | C2 | H1 | 124.5° | 122.3° |
| O1 | C1 | C2 | C3 | 110.8° | 94.9° |
| O1 | C1 | C2 | O2 | 131.8° | 146.5° |
| C1 | O1 | CAH | H6 | 83.5° | 60.1° |
| C1 | O1 | CAH | H7 | 36.9° | 60.0° |
| O1 | C1 | C2 | H2 | 6.4° | 23.8° |
| O5 | C5 | C4 | H5 | 120.2° | 120.0° |
| O5 | C5 | C4 | C3 | 65.9° | 51.7° |
| O5 | C5 | C4 | H4 | 167.6° | 174.1° |
| O5 | C5 | C6 | H61 | 69.4° | 175.0° |
| O5 | C5 | C6 | H62 | 170.3° | 55.0° |
| C1 | C2 | C3 | C4 | 29.6° | 0.0° |
| C1 | C2 | C3 | O2 | 121.1° | 118.6° |
| C1 | C2 | C3 | H2 | 117.0° | 118.7° |
| C1 | C2 | O2 | H2 | 124.6° | 122.7° |
| C1 | C2 | C3 | O3 | 148.1° | 118.6° |
| C1 | C2 | O2 | HO2 | 180.0° | 61.5° |
| C1 | C2 | C3 | H3 | 88.7° | 118.8° |
| C5 | C4 | C3 | H4 | 126.3° | 122.4° |
| C5 | C4 | C3 | C2 | 165.1° | 142.8° |
| C5 | C4 | C3 | O3 | 80.9° | 98.6° |
| C5 | C4 | C3 | H3 | 46.5° | 24.0° |
| C4 | C5 | O5 | HO5 | 57.8° | 60.1° |
| C4 | C5 | C6 | H61 | 51.8° | 55.0° |
| C4 | C5 | C6 | H62 | 68.5° | 65.1° |
| C4 | C3 | C2 | O3 | 118.5° | 118.6° |
| C4 | C3 | C2 | H3 | 118.3° | 118.8° |
| C4 | C3 | C2 | O2 | 150.8° | 118.6° |
| C4 | C3 | O3 | H3 | 126.7° | 122.7° |
| C4 | C3 | C2 | H2 | 87.4° | 118.6° |
| C4 | C3 | O3 | HO3 | 180.0° | 176.1° |
| C3 | C4 | C5 | H5 | 54.2° | 68.2° |
| C3 | C2 | O2 | H2 | 121.2° | 122.7° |
| C2 | C3 | O3 | H3 | 122.5° | 122.6° |
| C3 | C2 | C1 | H1 | 124.7° | 142.9° |
| C3 | C2 | O2 | HO2 | 65.8° | 176.1° |
| C2 | C3 | O3 | HO3 | 69.2° | 61.4° |
| C2 | C3 | C4 | H4 | 68.6° | 94.8° |
| O2 | C2 | C3 | O3 | 90.7° | 122.8° |
| O2 | C2 | C1 | H1 | 7.3° | 24.3° |
| O2 | C2 | C3 | H3 | 32.4° | 0.2° |
| O3 | C3 | C2 | H2 | 31.1° | 0.0° |
| O3 | C3 | C4 | H4 | 45.4° | 23.8° |
| H1A | CAA | CAF | H4A | 179.9° | 0.0° |
| H2A | CAA | CAF | H4A | 0.0° | 179.7° |
| H4A | CAF | CAH | H6 | 79.0° | 75.0° |
| H4A | CAF | CAH | H7 | 160.7° | 165.0° |
| H1 | C1 | C2 | H2 | 118.0° | 98.5° |
| H2 | C2 | O2 | HO2 | 55.4° | 61.2° |
| H2 | C2 | C3 | H3 | 154.3° | 122.5° |
| H3 | C3 | O3 | HO3 | 53.3° | 61.2° |
| H3 | C3 | C4 | H4 | 172.8° | 146.4° |
| H4 | C4 | C5 | H5 | 72.3° | 54.1° |
| H5 | C5 | O5 | HO5 | 61.4° | 179.9° |
| H5 | C5 | C6 | H61 | 171.2° | 65.0° |
| H5 | C5 | C6 | H62 | 50.9° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.2° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.1° | 60.0° |
