S6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C03 | sing | 1.80Å | 1.86Å | |
| C02 | C03 | sing | 1.55Å | 1.37Å | |
| C02 | C01 | sing | 1.54Å | 1.47Å | |
| C03 | C05 | sing | 1.55Å | 1.52Å | |
| CL6 | C14 | sing | 1.80Å | 2.00Å | |
| C01 | C14 | sing | 1.56Å | 1.45Å | |
| C01 | C07 | sing | 1.55Å | 1.50Å | |
| C05 | C07 | sing | 1.54Å | 1.36Å | |
| C05 | CL2 | sing | 1.80Å | 1.81Å | |
| C14 | C12 | sing | 1.53Å | 1.44Å | |
| C14 | C16 | sing | 1.57Å | 1.44Å | |
| C07 | C08 | sing | 1.56Å | 1.50Å | |
| CL5 | C12 | sing | 1.74Å | 1.75Å | |
| C12 | C10 | doub | 1.32Å | 1.37Å | |
| CL7 | C16 | sing | 1.80Å | 1.76Å | |
| C16 | C08 | sing | 1.57Å | 1.40Å | |
| C16 | CL8 | sing | 1.80Å | 1.78Å | |
| C08 | C10 | sing | 1.53Å | 1.46Å | |
| C08 | CL3 | sing | 1.80Å | 1.78Å | |
| C10 | CL4 | sing | 1.74Å | 1.76Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C03 | C02 | 107.5° | 110.8° |
| CL1 | C03 | C05 | 111.7° | 110.7° |
| CL1 | C03 | H4 | 108.1° | 110.8° |
| C03 | C02 | C01 | 101.6° | 104.4° |
| C02 | C03 | C05 | 101.9° | 102.7° |
| C03 | C02 | H2 | 111.4° | 110.4° |
| C03 | C02 | H3 | 111.4° | 110.5° |
| C02 | C03 | H4 | 115.0° | 110.8° |
| C02 | C01 | C14 | 113.6° | 107.9° |
| C02 | C01 | C07 | 109.0° | 106.3° |
| C02 | C01 | H1 | 111.4° | 113.0° |
| C01 | C02 | H2 | 111.4° | 110.4° |
| C01 | C02 | H3 | 111.4° | 110.4° |
| C03 | C05 | C07 | 105.2° | 104.4° |
| C03 | C05 | CL2 | 107.0° | 110.5° |
| C05 | C03 | H4 | 112.4° | 110.8° |
| C03 | C05 | H5 | 113.8° | 110.4° |
| CL6 | C14 | C01 | 118.1° | 116.3° |
| CL6 | C14 | C12 | 112.9° | 116.3° |
| CL6 | C14 | C16 | 121.0° | 117.3° |
| C14 | C01 | C07 | 99.9° | 103.6° |
| C01 | C14 | C12 | 101.3° | 104.1° |
| C01 | C14 | C16 | 99.7° | 100.4° |
| C14 | C01 | H1 | 111.6° | 112.7° |
| C01 | C07 | C05 | 100.4° | 106.3° |
| C01 | C07 | C08 | 105.6° | 103.6° |
| C07 | C01 | H1 | 110.8° | 112.7° |
| C01 | C07 | H6 | 110.2° | 112.7° |
| C07 | C05 | CL2 | 103.4° | 110.5° |
| C05 | C07 | C08 | 116.9° | 107.9° |
| C07 | C05 | H5 | 116.8° | 110.4° |
| C05 | C07 | H6 | 112.5° | 112.5° |
| CL2 | C05 | H5 | 109.8° | 110.5° |
| C12 | C14 | C16 | 100.6° | 99.8° |
| C14 | C12 | CL5 | 128.6° | 125.8° |
| C14 | C12 | C10 | 106.0° | 108.4° |
| C14 | C16 | CL7 | 111.0° | 112.5° |
| C14 | C16 | C08 | 100.3° | 93.4° |
| C14 | C16 | CL8 | 113.0° | 112.5° |
| C07 | C08 | C16 | 100.2° | 100.4° |
| C07 | C08 | C10 | 105.1° | 104.2° |
| C07 | C08 | CL3 | 123.2° | 116.3° |
| C08 | C07 | H6 | 110.3° | 113.2° |
| CL5 | C12 | C10 | 118.1° | 125.8° |
| C12 | C10 | C08 | 102.8° | 108.4° |
| C12 | C10 | CL4 | 116.7° | 125.8° |
| CL7 | C16 | C08 | 109.5° | 112.5° |
| CL7 | C16 | CL8 | 110.0° | 112.1° |
| C08 | C16 | CL8 | 112.8° | 112.5° |
| C16 | C08 | C10 | 94.6° | 99.8° |
| C16 | C08 | CL3 | 117.8° | 117.2° |
| C10 | C08 | CL3 | 111.6° | 116.3° |
| C08 | C10 | CL4 | 131.7° | 125.8° |
| H2 | C02 | H3 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C03 | C02 | C05 | 117.6° | 118.3° |
| CL1 | C03 | C02 | H4 | 120.5° | 123.4° |
| CL1 | C03 | C02 | C01 | 79.1° | 80.0° |
| CL1 | C03 | C05 | H4 | 121.8° | 123.4° |
| CL1 | C03 | C05 | C07 | 65.1° | 80.0° |
| CL1 | C03 | C05 | CL2 | 44.4° | 38.8° |
| CL1 | C03 | C02 | H2 | 39.6° | 161.3° |
| CL1 | C03 | C02 | H3 | 162.2° | 38.7° |
| CL1 | C03 | C05 | H5 | 165.8° | 161.3° |
| C03 | C02 | C01 | H2 | 118.7° | 118.7° |
| C03 | C02 | C01 | H3 | 118.7° | 118.7° |
| C02 | C03 | C05 | H4 | 123.7° | 118.3° |
| C03 | C02 | C01 | C14 | 129.7° | 134.4° |
| C03 | C02 | C01 | C07 | 19.3° | 23.8° |
| C02 | C03 | C05 | C07 | 49.4° | 38.3° |
| C02 | C03 | C05 | CL2 | 158.9° | 157.1° |
| C03 | C02 | C01 | H1 | 103.3° | 100.4° |
| C03 | C02 | H2 | H3 | 123.7° | 122.6° |
| C02 | C03 | C05 | H5 | 79.7° | 80.4° |
| C01 | C02 | C03 | C05 | 38.5° | 38.3° |
| C02 | C01 | C14 | CL6 | 68.3° | 83.6° |
| C02 | C01 | C14 | C07 | 115.9° | 112.4° |
| C02 | C01 | C14 | H1 | 126.9° | 125.5° |
| C02 | C01 | C07 | H1 | 122.9° | 124.3° |
| C02 | C01 | C07 | C05 | 10.7° | 0.0° |
| C02 | C01 | C14 | C12 | 55.5° | 45.8° |
| C02 | C01 | C14 | C16 | 158.5° | 148.8° |
| C02 | C01 | C07 | C08 | 132.7° | 113.6° |
| C01 | C02 | H2 | H3 | 123.7° | 122.5° |
| C01 | C02 | C03 | H4 | 160.4° | 156.6° |
| C02 | C01 | C07 | H6 | 108.1° | 123.7° |
| C03 | C05 | C07 | C01 | 34.1° | 23.8° |
| C03 | C05 | C07 | CL2 | 112.1° | 118.8° |
| C03 | C05 | C07 | H5 | 127.3° | 118.7° |
| C03 | C05 | CL2 | H5 | 123.9° | 122.5° |
| C03 | C05 | C07 | C08 | 147.7° | 134.4° |
| C05 | C03 | C02 | H2 | 157.2° | 80.4° |
| C05 | C03 | C02 | H3 | 80.2° | 157.0° |
| C03 | C05 | C07 | H6 | 83.0° | 100.0° |
| CL6 | C14 | C01 | C12 | 123.8° | 129.4° |
| CL6 | C14 | C01 | C16 | 133.2° | 127.6° |
| CL6 | C14 | C01 | C07 | 175.8° | 163.9° |
| CL6 | C14 | C12 | C16 | 130.4° | 127.2° |
| CL6 | C14 | C12 | CL5 | 7.8° | 19.6° |
| CL6 | C14 | C12 | C10 | 141.1° | 160.5° |
| CL6 | C14 | C16 | CL7 | 75.4° | 67.9° |
| CL6 | C14 | C16 | C08 | 169.0° | 176.0° |
| CL6 | C14 | C16 | CL8 | 48.6° | 59.9° |
| CL6 | C14 | C01 | H1 | 58.5° | 41.8° |
| C14 | C01 | C07 | H1 | 117.8° | 122.1° |
| C14 | C01 | C07 | C05 | 108.6° | 113.6° |
| C01 | C14 | C12 | C16 | 102.3° | 103.5° |
| C14 | C01 | C07 | C08 | 13.4° | 0.0° |
| C01 | C14 | C12 | CL5 | 119.5° | 109.8° |
| C01 | C14 | C12 | C10 | 91.6° | 70.1° |
| C01 | C14 | C16 | CL7 | 55.9° | 59.0° |
| C01 | C14 | C16 | C08 | 59.7° | 57.1° |
| C01 | C14 | C16 | CL8 | 180.0° | 173.1° |
| C14 | C01 | C02 | H2 | 111.6° | 15.7° |
| C14 | C01 | C02 | H3 | 11.0° | 106.9° |
| C14 | C01 | C07 | H6 | 132.6° | 122.7° |
| C01 | C07 | C05 | C08 | 113.6° | 110.6° |
| C01 | C07 | C05 | H6 | 117.2° | 123.8° |
| C01 | C07 | C05 | CL2 | 146.2° | 142.5° |
| C07 | C01 | C14 | C12 | 60.4° | 66.7° |
| C07 | C01 | C14 | C16 | 42.6° | 36.3° |
| C01 | C07 | C08 | H6 | 119.1° | 122.4° |
| C01 | C07 | C08 | C16 | 21.7° | 36.3° |
| C01 | C07 | C08 | C10 | 76.0° | 66.7° |
| C01 | C07 | C08 | CL3 | 154.8° | 163.9° |
| C07 | C01 | C02 | H2 | 138.1° | 94.9° |
| C07 | C01 | C02 | H3 | 99.4° | 142.5° |
| C01 | C07 | C05 | H5 | 93.2° | 95.0° |
| C07 | C05 | CL2 | H5 | 125.3° | 122.5° |
| C05 | C07 | C08 | H6 | 130.3° | 125.2° |
| C05 | C07 | C08 | C16 | 132.3° | 148.8° |
| C05 | C07 | C08 | C10 | 34.6° | 45.7° |
| C05 | C07 | C08 | CL3 | 94.6° | 83.6° |
| C05 | C07 | C01 | H1 | 133.6° | 124.3° |
| C07 | C05 | C03 | H4 | 173.2° | 156.6° |
| CL2 | C05 | C07 | C08 | 100.2° | 106.8° |
| CL2 | C05 | C03 | H4 | 77.3° | 84.6° |
| CL2 | C05 | C07 | H6 | 29.0° | 18.7° |
| C14 | C12 | CL5 | C10 | 145.8° | 179.9° |
| C12 | C14 | C16 | CL7 | 159.5° | 165.5° |
| C12 | C14 | C16 | C08 | 43.9° | 49.4° |
| C12 | C14 | C16 | CL8 | 76.5° | 66.6° |
| C14 | C12 | C10 | C08 | 24.6° | 0.0° |
| C14 | C12 | C10 | CL4 | 176.0° | 180.0° |
| C12 | C14 | C01 | H1 | 177.6° | 171.2° |
| C14 | C16 | C08 | C07 | 48.9° | 57.1° |
| C16 | C14 | C12 | CL5 | 138.2° | 146.7° |
| C16 | C14 | C12 | C10 | 10.7° | 33.3° |
| C14 | C16 | CL7 | C08 | 109.8° | 103.9° |
| C14 | C16 | CL7 | CL8 | 125.7° | 128.0° |
| C14 | C16 | C08 | CL8 | 120.5° | 116.1° |
| C14 | C16 | C08 | C10 | 57.4° | 49.5° |
| C14 | C16 | C08 | CL3 | 174.8° | 176.0° |
| C16 | C14 | C01 | H1 | 74.6° | 85.8° |
| C07 | C08 | C10 | C12 | 50.9° | 70.2° |
| C07 | C08 | C16 | CL7 | 67.9° | 59.0° |
| C07 | C08 | C16 | C10 | 106.3° | 106.5° |
| C07 | C08 | C16 | CL3 | 136.4° | 127.0° |
| C07 | C08 | C16 | CL8 | 169.3° | 173.1° |
| C07 | C08 | C10 | CL3 | 135.8° | 129.4° |
| C07 | C08 | C10 | CL4 | 94.1° | 109.9° |
| C08 | C07 | C01 | H1 | 104.4° | 122.1° |
| C08 | C07 | C05 | H5 | 20.4° | 15.6° |
| CL5 | C12 | C10 | C08 | 177.4° | 179.9° |
| CL5 | C12 | C10 | CL4 | 31.2° | 0.1° |
| C12 | C10 | C08 | C16 | 51.0° | 33.3° |
| C12 | C10 | C08 | CL4 | 145.0° | 180.0° |
| C12 | C10 | C08 | CL3 | 173.3° | 160.5° |
| CL7 | C16 | C08 | CL8 | 122.8° | 127.9° |
| CL7 | C16 | C08 | C10 | 174.2° | 165.5° |
| CL7 | C16 | C08 | CL3 | 68.5° | 67.9° |
| C16 | C08 | C10 | CL3 | 122.3° | 127.1° |
| C16 | C08 | C10 | CL4 | 164.0° | 146.6° |
| C16 | C08 | C07 | H6 | 97.4° | 86.0° |
| CL8 | C16 | C08 | C10 | 63.0° | 66.6° |
| CL8 | C16 | C08 | CL3 | 54.3° | 59.9° |
| C10 | C08 | C07 | H6 | 164.9° | 170.9° |
| CL3 | C08 | C10 | CL4 | 41.7° | 19.5° |
| CL3 | C08 | C07 | H6 | 35.7° | 41.6° |
| H1 | C01 | C02 | H2 | 15.5° | 140.9° |
| H1 | C01 | C02 | H3 | 138.0° | 18.4° |
| H1 | C01 | C07 | H6 | 14.8° | 0.6° |
| H2 | C02 | C03 | H4 | 80.9° | 37.9° |
| H3 | C02 | C03 | H4 | 41.7° | 84.7° |
| H4 | C03 | C05 | H5 | 44.0° | 37.9° |
| H5 | C05 | C07 | H6 | 149.7° | 141.2° |
