S65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.80Å | 1.76Å | |
| CL | C4 | sing | 1.80Å | 1.79Å | |
| CL6 | C9 | sing | 1.80Å | 1.77Å | |
| C5 | C9 | sing | 1.57Å | 1.55Å | |
| C5 | C3 | sing | 1.55Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| CL5 | C9 | sing | 1.80Å | 1.77Å | |
| C9 | C8 | sing | 1.56Å | 1.55Å | |
| C3 | C4 | sing | 1.52Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.56Å | |
| CL2 | C6 | sing | 1.74Å | 1.70Å | |
| C4 | C | sing | 1.55Å | 1.52Å | |
| C6 | C7 | doub | 1.32Å | 1.32Å | |
| C2 | C8 | sing | 1.57Å | 1.55Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | CL4 | sing | 1.80Å | 1.76Å | |
| C7 | CL3 | sing | 1.74Å | 1.71Å | |
| C | C1 | sing | 1.53Å | 1.45Å | |
| C | O | sing | 1.42Å | 1.45Å | |
| C1 | O | sing | 1.44Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C9 | 116.0° | 116.7° |
| CL1 | C5 | C3 | 114.1° | 115.9° |
| CL1 | C5 | C6 | 116.0° | 116.8° |
| CL | C4 | C3 | 108.2° | 109.8° |
| CL | C4 | C | 112.8° | 109.3° |
| CL | C4 | H4 | 107.8° | 109.8° |
| CL6 | C9 | C5 | 113.9° | 112.5° |
| CL6 | C9 | CL5 | 107.7° | 112.1° |
| CL6 | C9 | C8 | 114.3° | 112.9° |
| C9 | C5 | C3 | 100.7° | 99.6° |
| C9 | C5 | C6 | 98.3° | 99.8° |
| C5 | C9 | CL5 | 113.9° | 112.5° |
| C5 | C9 | C8 | 92.5° | 93.2° |
| C3 | C5 | C6 | 109.7° | 105.5° |
| C5 | C3 | C4 | 110.3° | 110.9° |
| C5 | C3 | C2 | 102.7° | 103.9° |
| C5 | C3 | H3 | 112.2° | 111.6° |
| C5 | C6 | CL2 | 124.2° | 125.7° |
| C5 | C6 | C7 | 107.5° | 108.6° |
| CL5 | C9 | C8 | 114.2° | 112.3° |
| C9 | C8 | C2 | 100.5° | 101.2° |
| C9 | C8 | C7 | 98.6° | 100.1° |
| C9 | C8 | CL4 | 115.7° | 117.2° |
| C4 | C3 | C2 | 106.6° | 107.6° |
| C3 | C4 | C | 105.8° | 108.2° |
| C4 | C3 | H3 | 112.5° | 111.1° |
| C3 | C4 | H4 | 111.0° | 109.8° |
| C3 | C2 | C8 | 102.7° | 103.2° |
| C3 | C2 | C1 | 105.7° | 106.3° |
| C3 | C2 | H2 | 109.1° | 114.0° |
| C2 | C3 | H3 | 112.0° | 111.5° |
| CL2 | C6 | C7 | 128.3° | 125.7° |
| C4 | C | C1 | 109.5° | 106.0° |
| C4 | C | O | 107.9° | 121.1° |
| C | C4 | H4 | 111.2° | 109.9° |
| C4 | C | H5 | 120.5° | 116.7° |
| C6 | C7 | C8 | 107.7° | 107.9° |
| C6 | C7 | CL3 | 127.9° | 125.9° |
| C8 | C2 | C1 | 120.2° | 106.0° |
| C2 | C8 | C7 | 110.2° | 103.2° |
| C2 | C8 | CL4 | 114.2° | 116.4° |
| C8 | C2 | H2 | 109.2° | 113.3° |
| C2 | C1 | C | 109.0° | 109.4° |
| C2 | C1 | O | 117.4° | 115.5° |
| C2 | C1 | H1 | 117.8° | 118.0° |
| C1 | C2 | H2 | 109.4° | 113.1° |
| C7 | C8 | CL4 | 115.8° | 116.2° |
| C8 | C7 | CL3 | 124.5° | 126.2° |
| C1 | C | O | 59.8° | 58.2° |
| C | C1 | O | 59.9° | 57.0° |
| C | C1 | H1 | 119.5° | 122.3° |
| C1 | C | H5 | 122.0° | 120.6° |
| C | O | C1 | 60.3° | 64.8° |
| O | C | H5 | 122.2° | 119.2° |
| O | C1 | H1 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C9 | CL6 | 64.4° | 67.4° |
| CL1 | C5 | C9 | C3 | 123.7° | 125.5° |
| CL1 | C5 | C9 | C6 | 124.4° | 126.8° |
| CL1 | C5 | C3 | C6 | 132.2° | 131.0° |
| CL1 | C5 | C9 | CL5 | 59.7° | 60.4° |
| CL1 | C5 | C9 | C8 | 177.6° | 176.1° |
| CL1 | C5 | C3 | C4 | 84.8° | 79.0° |
| CL1 | C5 | C3 | C2 | 161.9° | 165.7° |
| CL1 | C5 | C6 | CL2 | 20.5° | 20.5° |
| CL1 | C5 | C6 | C7 | 159.6° | 159.5° |
| CL1 | C5 | C3 | H3 | 41.4° | 45.4° |
| CL | C4 | C3 | C5 | 110.3° | 143.8° |
| CL | C4 | C3 | C | 121.1° | 119.2° |
| CL | C4 | C3 | H4 | 118.2° | 120.8° |
| CL | C4 | C3 | C2 | 138.9° | 103.2° |
| CL | C4 | C | H4 | 121.2° | 120.6° |
| CL | C4 | C | C1 | 136.5° | 104.3° |
| CL | C4 | C | O | 160.0° | 166.4° |
| CL | C4 | C3 | H3 | 15.8° | 19.1° |
| CL | C4 | C | H5 | 12.9° | 33.1° |
| CL6 | C9 | C5 | CL5 | 124.1° | 127.8° |
| CL6 | C9 | C5 | C8 | 118.1° | 116.4° |
| CL6 | C9 | C5 | C3 | 59.3° | 58.1° |
| CL6 | C9 | C5 | C6 | 171.3° | 165.8° |
| CL6 | C9 | CL5 | C8 | 128.1° | 128.3° |
| CL6 | C9 | C8 | C2 | 58.8° | 60.1° |
| CL6 | C9 | C8 | C7 | 171.3° | 165.9° |
| CL6 | C9 | C8 | CL4 | 64.6° | 67.6° |
| C9 | C5 | C3 | C6 | 102.9° | 103.0° |
| C5 | C9 | CL5 | C8 | 104.5° | 103.7° |
| C9 | C5 | C3 | C4 | 150.2° | 155.0° |
| C9 | C5 | C3 | C2 | 36.9° | 39.7° |
| C9 | C5 | C6 | CL2 | 144.8° | 147.2° |
| C9 | C5 | C6 | C7 | 35.2° | 32.9° |
| C5 | C9 | C8 | C2 | 58.9° | 56.0° |
| C5 | C9 | C8 | C7 | 53.6° | 49.8° |
| C5 | C9 | C8 | CL4 | 177.6° | 176.3° |
| C9 | C5 | C3 | H3 | 83.6° | 80.6° |
| C3 | C5 | C9 | CL5 | 176.6° | 174.1° |
| C3 | C5 | C9 | C8 | 58.7° | 58.3° |
| C5 | C3 | C4 | C2 | 110.8° | 112.9° |
| C5 | C3 | C4 | H3 | 126.1° | 124.7° |
| C5 | C3 | C2 | H3 | 120.6° | 120.3° |
| C3 | C5 | C6 | CL2 | 110.7° | 110.0° |
| C5 | C3 | C4 | C | 128.6° | 96.9° |
| C3 | C5 | C6 | C7 | 69.3° | 70.0° |
| C5 | C3 | C2 | C8 | 0.4° | 4.2° |
| C5 | C3 | C2 | C1 | 127.2° | 107.2° |
| C5 | C3 | C2 | H2 | 115.3° | 127.4° |
| C5 | C3 | C4 | H4 | 7.9° | 23.1° |
| C6 | C5 | C9 | CL5 | 64.7° | 66.4° |
| C6 | C5 | C9 | C8 | 53.2° | 49.3° |
| C6 | C5 | C3 | C4 | 47.3° | 51.9° |
| C6 | C5 | C3 | C2 | 66.0° | 63.4° |
| C5 | C6 | CL2 | C7 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.5° |
| C5 | C6 | C7 | CL3 | 179.9° | 179.5° |
| C6 | C5 | C3 | H3 | 173.6° | 176.4° |
| CL5 | C9 | C8 | C2 | 176.5° | 171.9° |
| CL5 | C9 | C8 | C7 | 64.0° | 66.2° |
| CL5 | C9 | C8 | CL4 | 60.0° | 60.4° |
| C9 | C8 | C2 | C3 | 37.8° | 33.2° |
| C9 | C8 | C7 | C6 | 36.0° | 33.9° |
| C9 | C8 | C2 | C7 | 103.2° | 103.3° |
| C9 | C8 | C2 | CL4 | 124.5° | 128.2° |
| C9 | C8 | C2 | C1 | 154.6° | 144.8° |
| C9 | C8 | C7 | CL4 | 124.0° | 127.2° |
| C9 | C8 | C7 | CL3 | 144.2° | 146.0° |
| C9 | C8 | C2 | H2 | 77.9° | 90.5° |
| C4 | C3 | C2 | H3 | 123.5° | 122.1° |
| C3 | C4 | C | H4 | 120.6° | 119.9° |
| C4 | C3 | C2 | C8 | 115.6° | 121.8° |
| C4 | C3 | C2 | C1 | 11.2° | 10.4° |
| C3 | C4 | C | C1 | 18.4° | 15.2° |
| C3 | C4 | C | O | 81.8° | 46.9° |
| C4 | C3 | C2 | H2 | 128.7° | 115.0° |
| C3 | C4 | C | H5 | 131.1° | 152.7° |
| C2 | C3 | C4 | C | 17.8° | 16.0° |
| C3 | C2 | C8 | C1 | 116.8° | 111.6° |
| C3 | C2 | C8 | H2 | 115.7° | 123.7° |
| C3 | C2 | C1 | H2 | 117.3° | 125.9° |
| C3 | C2 | C8 | C7 | 65.5° | 70.1° |
| C3 | C2 | C8 | CL4 | 162.2° | 161.4° |
| C3 | C2 | C1 | C | 0.0° | 0.9° |
| C3 | C2 | C1 | O | 65.2° | 60.9° |
| C3 | C2 | C1 | H1 | 140.3° | 147.0° |
| C2 | C3 | C4 | H4 | 102.9° | 136.0° |
| CL2 | C6 | C7 | C8 | 179.6° | 179.5° |
| CL2 | C6 | C7 | CL3 | 0.2° | 0.5° |
| C4 | C | C1 | C2 | 11.4° | 8.7° |
| C4 | C | C1 | O | 99.8° | 117.0° |
| C4 | C | C1 | H5 | 148.9° | 135.4° |
| C4 | C | O | H5 | 146.4° | 160.0° |
| C4 | C | C1 | H1 | 150.9° | 135.7° |
| C | C4 | C3 | H3 | 105.4° | 138.3° |
| C6 | C7 | C8 | C2 | 68.5° | 70.2° |
| C6 | C7 | C8 | CL3 | 179.8° | 179.9° |
| C6 | C7 | C8 | CL4 | 160.0° | 161.2° |
| C8 | C2 | C1 | H2 | 127.4° | 124.8° |
| C2 | C8 | C7 | CL4 | 131.5° | 128.6° |
| C2 | C8 | C7 | CL3 | 111.3° | 109.8° |
| C8 | C2 | C1 | C | 115.3° | 110.3° |
| C8 | C2 | C1 | O | 50.0° | 48.4° |
| C8 | C2 | C1 | H1 | 104.5° | 103.6° |
| C8 | C2 | C3 | H3 | 121.0° | 116.2° |
| C1 | C2 | C8 | C7 | 51.4° | 41.4° |
| C1 | C2 | C8 | CL4 | 80.9° | 87.0° |
| C2 | C1 | C | O | 111.3° | 108.3° |
| C2 | C1 | C | H1 | 139.5° | 144.4° |
| C2 | C1 | O | H1 | 154.0° | 151.5° |
| C1 | C2 | C3 | H3 | 112.3° | 132.5° |
| C2 | C1 | C | H5 | 137.4° | 144.1° |
| C7 | C8 | C2 | H2 | 178.9° | 166.1° |
| CL4 | C8 | C7 | CL3 | 20.2° | 18.8° |
| CL4 | C8 | C2 | H2 | 46.6° | 37.7° |
| C1 | C | O | H5 | 111.0° | 109.8° |
| C | C1 | O | H1 | 109.0° | 111.1° |
| C | C1 | C2 | H2 | 117.3° | 125.0° |
| C1 | C | C4 | H4 | 102.2° | 135.1° |
| O | C | C4 | H4 | 38.8° | 73.0° |
| O | C1 | C2 | H2 | 177.4° | 173.2° |
| H1 | C1 | C2 | H2 | 22.9° | 21.1° |
| H1 | C1 | C | H5 | 2.1° | 0.2° |
| H2 | C2 | C3 | H3 | 5.3° | 7.1° |
| H3 | C3 | C4 | H4 | 133.9° | 101.7° |
| H4 | C4 | C | H5 | 108.3° | 87.5° |
