S6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C4 | N1 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| N4 | C18 | trip | 1.14Å | 1.14Å | |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C18 | C6 | sing | 1.43Å | 1.44Å | |
| N2 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | N3 | sing | 1.49Å | 1.46Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C9 | N3 | sing | 1.39Å | 1.38Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.51Å | |
| N3 | C10 | sing | 1.49Å | 1.47Å | |
| C12 | C11 | sing | 1.54Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.50Å | |
| F3 | C17 | sing | 1.40Å | 1.32Å | |
| C17 | F1 | sing | 1.40Å | 1.31Å | |
| C17 | F2 | sing | 1.40Å | 1.31Å | |
| O1 | C16 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | O2 | sing | 1.34Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 111.8° | 114.2° |
| O3 | C3 | C2 | 107.0° | 114.2° |
| O3 | C3 | H10 | 116.6° | 113.4° |
| C3 | O3 | H19 | 109.5° | 114.0° |
| C4 | C3 | C2 | 88.7° | 83.5° |
| C3 | C4 | N1 | 89.3° | 87.9° |
| C3 | C4 | H1 | 114.3° | 113.5° |
| C3 | C4 | H2 | 114.3° | 113.5° |
| C4 | C3 | H10 | 114.7° | 114.2° |
| C3 | C2 | C1 | 118.4° | 113.4° |
| C3 | C2 | N1 | 88.9° | 88.0° |
| C3 | C2 | H9 | 111.7° | 113.6° |
| C2 | C3 | H10 | 114.6° | 114.2° |
| C4 | N1 | C2 | 92.5° | 87.8° |
| C4 | N1 | C5 | 128.8° | 111.0° |
| N1 | C4 | H1 | 114.2° | 113.4° |
| N1 | C4 | H2 | 114.3° | 113.5° |
| C1 | C2 | N1 | 111.3° | 113.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 112.0° | 112.8° |
| C2 | N1 | C5 | 121.7° | 111.0° |
| N1 | C2 | H9 | 112.5° | 113.5° |
| N1 | C5 | N2 | 115.7° | 119.8° |
| N1 | C5 | C6 | 120.2° | 119.7° |
| N4 | C18 | C6 | 176.7° | 180.0° |
| N2 | C5 | C6 | 123.9° | 120.5° |
| C5 | N2 | C9 | 119.8° | 121.7° |
| C5 | C6 | C18 | 123.4° | 120.6° |
| C5 | C6 | C7 | 114.1° | 118.9° |
| C18 | C6 | C7 | 122.5° | 120.5° |
| N2 | C9 | N3 | 116.2° | 119.5° |
| N2 | C9 | C8 | 121.7° | 121.1° |
| C6 | C7 | C8 | 122.7° | 118.4° |
| C6 | C7 | C17 | 120.5° | 120.8° |
| N3 | C13 | C12 | 105.5° | 104.6° |
| C13 | N3 | C9 | 121.2° | 111.0° |
| C13 | N3 | C10 | 112.1° | 104.2° |
| N3 | C13 | H3 | 110.4° | 110.4° |
| N3 | C13 | H4 | 110.5° | 110.4° |
| C13 | C12 | C11 | 107.8° | 105.0° |
| C13 | C12 | C14 | 112.7° | 118.1° |
| C12 | C13 | H3 | 110.4° | 110.4° |
| C12 | C13 | H4 | 110.5° | 110.4° |
| C13 | C12 | H14 | 120.1° | 117.7° |
| N3 | C9 | C8 | 122.1° | 119.5° |
| C9 | N3 | C10 | 126.7° | 111.0° |
| C9 | C8 | C7 | 117.7° | 119.4° |
| C9 | C8 | H5 | 121.1° | 120.3° |
| C8 | C7 | C17 | 116.8° | 120.8° |
| C7 | C8 | H5 | 121.1° | 120.3° |
| C7 | C17 | F3 | 112.4° | 109.5° |
| C7 | C17 | F1 | 112.6° | 109.4° |
| C7 | C17 | F2 | 112.9° | 109.5° |
| N3 | C10 | C11 | 105.1° | 104.6° |
| N3 | C10 | H11 | 110.5° | 110.4° |
| N3 | C10 | H12 | 110.5° | 110.4° |
| C11 | C12 | C14 | 60.3° | 59.7° |
| C12 | C11 | C10 | 107.5° | 105.1° |
| C12 | C11 | C14 | 60.0° | 59.7° |
| C12 | C11 | H13 | 118.8° | 123.1° |
| C11 | C12 | H14 | 120.7° | 121.8° |
| C12 | C14 | C11 | 59.7° | 60.5° |
| C12 | C14 | C15 | 119.9° | 117.4° |
| C14 | C12 | H14 | 120.6° | 120.2° |
| C12 | C14 | H15 | 114.8° | 117.4° |
| F3 | C17 | F1 | 108.4° | 109.5° |
| F3 | C17 | F2 | 105.2° | 109.5° |
| F1 | C17 | F2 | 104.8° | 109.5° |
| O1 | C16 | C15 | 123.4° | 120.1° |
| O1 | C16 | O2 | 122.9° | 120.0° |
| C10 | C11 | C14 | 119.0° | 118.1° |
| C11 | C10 | H11 | 110.6° | 110.4° |
| C11 | C10 | H12 | 110.6° | 110.4° |
| C10 | C11 | H13 | 118.3° | 117.6° |
| C11 | C14 | C15 | 122.7° | 117.5° |
| C14 | C11 | H13 | 118.7° | 119.5° |
| C11 | C14 | H15 | 114.7° | 117.4° |
| C14 | C15 | C16 | 112.8° | 109.5° |
| C15 | C14 | H15 | 114.2° | 115.5° |
| C14 | C15 | H16 | 108.6° | 109.4° |
| C14 | C15 | H17 | 108.6° | 109.5° |
| C15 | C16 | O2 | 113.6° | 120.0° |
| C16 | C15 | H16 | 108.7° | 109.5° |
| C16 | C15 | H17 | 108.6° | 109.5° |
| C16 | O2 | H18 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.4° | 112.8° |
| H3 | C13 | H4 | 109.5° | 110.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 110.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | C2 | 107.8° | 113.6° |
| O3 | C3 | C4 | H10 | 135.6° | 132.7° |
| O3 | C3 | C2 | H10 | 130.9° | 132.8° |
| O3 | C3 | C4 | N1 | 113.7° | 139.6° |
| O3 | C3 | C2 | C1 | 127.9° | 105.6° |
| O3 | C3 | C2 | N1 | 118.3° | 139.7° |
| O3 | C3 | C4 | H1 | 2.7° | 24.9° |
| O3 | C3 | C4 | H2 | 129.9° | 105.6° |
| O3 | C3 | C2 | H9 | 4.5° | 24.9° |
| C4 | C3 | C2 | H10 | 116.6° | 113.6° |
| C3 | C4 | N1 | H1 | 116.5° | 114.7° |
| C3 | C4 | N1 | H2 | 116.5° | 114.8° |
| C4 | C3 | C2 | C1 | 119.6° | 140.8° |
| C4 | C3 | C2 | N1 | 5.9° | 26.0° |
| C3 | C4 | N1 | C5 | 141.3° | 138.7° |
| C3 | C4 | H1 | H2 | 129.6° | 130.8° |
| C4 | C3 | C2 | H9 | 108.0° | 88.8° |
| C4 | C3 | O3 | H19 | 180.0° | 79.5° |
| C3 | C2 | C1 | N1 | 100.8° | 98.4° |
| C3 | C2 | C1 | H9 | 132.3° | 130.9° |
| C3 | C2 | N1 | H9 | 113.1° | 114.9° |
| C3 | C2 | N1 | C5 | 145.9° | 138.7° |
| C2 | C3 | C4 | H1 | 110.5° | 88.7° |
| C2 | C3 | C4 | H2 | 122.3° | 140.8° |
| C3 | C2 | C1 | H6 | 180.0° | 38.4° |
| C3 | C2 | C1 | H7 | 60.0° | 81.7° |
| C3 | C2 | C1 | H8 | 60.0° | 158.4° |
| C2 | C3 | O3 | H19 | 84.4° | 173.3° |
| C4 | N1 | C2 | C1 | 126.3° | 141.8° |
| C4 | N1 | C2 | C5 | 139.8° | 111.7° |
| C4 | N1 | C5 | N2 | 139.6° | 98.5° |
| C4 | N1 | C5 | C6 | 35.5° | 81.5° |
| N1 | C4 | H1 | H2 | 129.5° | 130.8° |
| C4 | N1 | C2 | H9 | 107.1° | 87.9° |
| N1 | C4 | C3 | H10 | 110.7° | 87.6° |
| C1 | C2 | N1 | H9 | 126.6° | 130.4° |
| C1 | C2 | N1 | C5 | 93.9° | 106.5° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 3.0° | 27.1° |
| C2 | N1 | C5 | N2 | 15.4° | 2.5° |
| C2 | N1 | C5 | C6 | 159.8° | 177.5° |
| C2 | N1 | C4 | H1 | 110.4° | 87.7° |
| C2 | N1 | C4 | H2 | 122.5° | 141.8° |
| N1 | C2 | C1 | H6 | 79.2° | 60.0° |
| N1 | C2 | C1 | H7 | 40.8° | 179.9° |
| N1 | C2 | C1 | H8 | 160.8° | 60.0° |
| N1 | C2 | C3 | H10 | 110.8° | 87.6° |
| N1 | C5 | N2 | C6 | 175.0° | 180.0° |
| N1 | C5 | C6 | C18 | 8.1° | 0.0° |
| N1 | C5 | N2 | C9 | 172.8° | 180.0° |
| N1 | C5 | C6 | C7 | 172.4° | 180.0° |
| C5 | N1 | C4 | H1 | 24.9° | 24.0° |
| C5 | N1 | C4 | H2 | 102.2° | 106.5° |
| C5 | N1 | C2 | H9 | 32.7° | 23.8° |
| N4 | C18 | C6 | C5 | 1.7° | 127.1° |
| N4 | C18 | C6 | C7 | 177.6° | 52.9° |
| N2 | C5 | C6 | C18 | 177.1° | 180.0° |
| N2 | C5 | C6 | C7 | 2.3° | 0.1° |
| C5 | N2 | C9 | N3 | 178.0° | 180.0° |
| C5 | N2 | C9 | C8 | 0.1° | 0.0° |
| C5 | C6 | C18 | C7 | 179.4° | 180.0° |
| C6 | C5 | N2 | C9 | 2.1° | 0.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | C17 | 179.4° | 180.0° |
| C18 | C6 | C7 | C8 | 178.8° | 180.0° |
| C18 | C6 | C7 | C17 | 0.0° | 0.0° |
| N2 | C9 | N3 | C13 | 2.2° | 115.4° |
| N2 | C9 | N3 | C8 | 177.9° | 179.9° |
| N2 | C9 | C8 | C7 | 1.5° | 0.1° |
| N2 | C9 | N3 | C10 | 179.8° | 0.0° |
| N2 | C9 | C8 | H5 | 178.5° | 180.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C6 | C7 | C8 | C17 | 178.8° | 180.0° |
| C6 | C7 | C17 | F3 | 82.2° | 60.1° |
| C6 | C7 | C17 | F1 | 40.5° | 180.0° |
| C6 | C7 | C17 | F2 | 158.9° | 60.0° |
| C6 | C7 | C8 | H5 | 178.8° | 180.0° |
| N3 | C13 | C12 | H3 | 119.4° | 118.9° |
| N3 | C13 | C12 | H4 | 119.4° | 118.8° |
| C13 | N3 | C9 | C10 | 178.0° | 115.4° |
| C13 | N3 | C9 | C8 | 175.7° | 64.7° |
| N3 | C13 | C12 | C11 | 1.3° | 23.9° |
| N3 | C13 | C12 | C14 | 63.2° | 87.2° |
| C13 | N3 | C10 | C11 | 14.8° | 39.5° |
| N3 | C13 | H3 | H4 | 121.8° | 122.4° |
| C13 | N3 | C10 | H11 | 104.5° | 158.3° |
| C13 | N3 | C10 | H12 | 134.1° | 79.3° |
| N3 | C13 | C12 | H14 | 145.0° | 115.3° |
| C12 | C13 | N3 | C9 | 168.1° | 159.0° |
| C12 | C13 | N3 | C10 | 10.3° | 39.5° |
| C13 | C12 | C11 | C14 | 106.5° | 114.1° |
| C13 | C12 | C11 | H14 | 143.5° | 137.0° |
| C13 | C12 | C14 | H14 | 151.6° | 156.9° |
| C13 | C12 | C11 | C10 | 7.5° | 0.0° |
| C13 | C12 | C14 | C15 | 149.0° | 160.7° |
| C12 | C13 | H3 | H4 | 121.8° | 122.3° |
| C13 | C12 | C11 | H13 | 145.2° | 138.5° |
| C13 | C12 | C14 | H15 | 7.1° | 16.0° |
| N3 | C9 | C8 | C7 | 176.3° | 180.0° |
| C9 | N3 | C10 | C11 | 163.4° | 159.0° |
| C9 | N3 | C13 | H3 | 48.7° | 40.2° |
| C9 | N3 | C13 | H4 | 72.6° | 82.2° |
| N3 | C9 | C8 | H5 | 3.7° | 0.1° |
| C9 | N3 | C10 | H11 | 77.3° | 82.2° |
| C9 | N3 | C10 | H12 | 44.1° | 40.3° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C17 | 177.7° | 179.9° |
| C8 | C9 | N3 | C10 | 2.3° | 179.9° |
| C8 | C7 | C17 | F3 | 98.9° | 120.0° |
| C8 | C7 | C17 | F1 | 138.4° | 0.0° |
| C8 | C7 | C17 | F2 | 20.0° | 120.0° |
| C7 | C17 | F3 | F1 | 125.1° | 120.0° |
| C7 | C17 | F3 | F2 | 123.3° | 120.0° |
| C7 | C17 | F1 | F2 | 123.1° | 120.0° |
| C17 | C7 | C8 | H5 | 2.3° | 0.0° |
| N3 | C10 | C11 | C12 | 13.3° | 23.8° |
| N3 | C10 | C11 | H11 | 119.3° | 118.8° |
| N3 | C10 | C11 | H12 | 119.3° | 118.7° |
| N3 | C10 | C11 | C14 | 51.6° | 87.2° |
| C10 | N3 | C13 | H3 | 129.6° | 79.4° |
| C10 | N3 | C13 | H4 | 109.1° | 158.2° |
| N3 | C10 | H11 | H12 | 122.0° | 122.4° |
| N3 | C10 | C11 | H13 | 151.3° | 117.3° |
| C11 | C12 | C14 | H14 | 110.2° | 111.4° |
| C12 | C11 | C10 | C14 | 64.8° | 63.4° |
| C12 | C11 | C10 | H13 | 138.0° | 141.2° |
| C12 | C11 | C14 | H13 | 108.6° | 113.3° |
| C11 | C12 | C14 | C15 | 112.8° | 107.7° |
| C11 | C12 | C13 | H3 | 120.7° | 95.0° |
| C11 | C12 | C13 | H4 | 118.1° | 142.6° |
| C12 | C11 | C10 | H11 | 106.0° | 142.7° |
| C12 | C11 | C10 | H12 | 132.5° | 94.9° |
| C11 | C12 | C14 | H15 | 105.3° | 107.6° |
| C12 | C14 | C15 | H15 | 142.1° | 145.4° |
| C12 | C14 | C15 | C16 | 88.8° | 115.8° |
| C14 | C12 | C13 | H3 | 56.1° | 31.6° |
| C14 | C12 | C13 | H4 | 177.4° | 154.0° |
| C12 | C14 | C15 | H16 | 31.7° | 124.3° |
| C12 | C14 | C15 | H17 | 150.7° | 4.2° |
| F3 | C17 | F1 | F2 | 112.0° | 120.0° |
| O1 | C16 | C15 | C14 | 27.8° | 0.1° |
| O1 | C16 | C15 | O2 | 178.4° | 179.9° |
| O1 | C16 | C15 | H16 | 92.7° | 120.0° |
| O1 | C16 | C15 | H17 | 148.3° | 120.0° |
| O1 | C16 | O2 | H18 | 0.0° | 0.0° |
| C10 | C11 | C14 | H13 | 157.1° | 155.0° |
| C10 | C11 | C14 | C15 | 157.6° | 160.7° |
| C11 | C10 | H11 | H12 | 122.1° | 122.4° |
| C10 | C11 | C12 | H14 | 136.0° | 137.0° |
| C10 | C11 | C14 | H15 | 11.1° | 15.9° |
| C11 | C14 | C15 | H15 | 146.6° | 145.4° |
| C11 | C14 | C15 | C16 | 160.1° | 175.0° |
| C14 | C11 | C10 | H11 | 170.8° | 153.9° |
| C14 | C11 | C10 | H12 | 67.7° | 31.5° |
| C11 | C14 | C15 | H16 | 39.6° | 55.1° |
| C11 | C14 | C15 | H17 | 79.4° | 65.0° |
| C14 | C15 | C16 | H16 | 120.5° | 119.9° |
| C14 | C15 | C16 | H17 | 120.5° | 120.0° |
| C14 | C15 | C16 | O2 | 153.8° | 180.0° |
| C15 | C14 | C11 | H13 | 0.5° | 5.7° |
| C15 | C14 | C12 | H14 | 2.5° | 3.8° |
| C14 | C15 | H16 | H17 | 118.5° | 120.0° |
| C16 | C15 | C14 | H15 | 53.3° | 29.6° |
| C16 | C15 | H16 | H17 | 118.5° | 120.0° |
| C15 | C16 | O2 | H18 | 178.4° | 180.0° |
| O2 | C16 | C15 | H16 | 85.7° | 60.1° |
| O2 | C16 | C15 | H17 | 33.3° | 60.0° |
| H1 | C4 | C3 | H10 | 132.9° | 157.6° |
| H2 | C4 | C3 | H10 | 5.8° | 27.2° |
| H3 | C13 | C12 | H14 | 95.6° | 125.9° |
| H4 | C13 | C12 | H14 | 25.7° | 3.5° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 47.7° | 169.2° |
| H7 | C1 | C2 | H9 | 167.7° | 49.2° |
| H8 | C1 | C2 | H9 | 72.3° | 70.7° |
| H9 | C2 | C3 | H10 | 135.4° | 157.6° |
| H10 | C3 | O3 | H19 | 45.3° | 53.5° |
| H11 | C10 | C11 | H13 | 32.0° | 1.5° |
| H12 | C10 | C11 | H13 | 89.4° | 123.9° |
| H13 | C11 | C12 | H14 | 1.7° | 1.4° |
| H13 | C11 | C14 | H15 | 146.0° | 139.0° |
| H14 | C12 | C14 | H15 | 144.5° | 140.9° |
| H15 | C14 | C15 | H16 | 173.8° | 90.3° |
| H15 | C14 | C15 | H17 | 67.2° | 149.6° |
