S6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.39Å | 1.49Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | CL | sing | 1.80Å | 1.78Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C7 | C14 | sing | 1.39Å | 1.50Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | N | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| O | C2 | sing | 1.43Å | 1.43Å | |
| O | C3 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 105.2° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.4° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C10 | C9 | H25 | 110.5° | 109.4° |
| C10 | C9 | H26 | 110.5° | 109.5° |
| C12 | C11 | C8 | 121.8° | 120.1° |
| C11 | C12 | C13 | 121.6° | 120.1° |
| C12 | C11 | H11 | 119.1° | 119.9° |
| C11 | C12 | H12 | 119.2° | 119.9° |
| C11 | C8 | C9 | 117.8° | 120.0° |
| C11 | C8 | C7 | 119.3° | 119.9° |
| C8 | C11 | H11 | 119.1° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C13 | C12 | H12 | 119.2° | 120.0° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C9 | C8 | C7 | 122.9° | 120.1° |
| C8 | C9 | H25 | 110.5° | 109.5° |
| C8 | C9 | H26 | 110.5° | 109.5° |
| C8 | C7 | C14 | 116.6° | 119.9° |
| C8 | C7 | N | 121.3° | 120.0° |
| C13 | C14 | C7 | 119.2° | 119.9° |
| C13 | C14 | C15 | 117.9° | 120.1° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| CL | C6 | C5 | 107.7° | 109.5° |
| CL | C6 | H23 | 109.9° | 109.4° |
| CL | C6 | H24 | 109.9° | 109.5° |
| C6 | C5 | N | 118.3° | 120.0° |
| C6 | C5 | O1 | 118.3° | 120.0° |
| C5 | C6 | H23 | 109.9° | 109.5° |
| C5 | C6 | H24 | 109.9° | 109.5° |
| C14 | C7 | N | 122.0° | 120.1° |
| C7 | C14 | C15 | 122.9° | 120.0° |
| C7 | N | C5 | 121.3° | 120.0° |
| C7 | N | C4 | 115.7° | 120.0° |
| C14 | C15 | C16 | 112.9° | 109.5° |
| C14 | C15 | H14 | 108.6° | 109.4° |
| C14 | C15 | H15 | 108.6° | 109.5° |
| C | C1 | C2 | 115.0° | 109.5° |
| C | C1 | H1 | 108.1° | 109.5° |
| C | C1 | H2 | 108.1° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C2 | O | 107.5° | 109.5° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C2 | C1 | H2 | 108.1° | 109.5° |
| C1 | C2 | H3 | 110.0° | 109.4° |
| C1 | C2 | H4 | 110.0° | 109.5° |
| N | C5 | O1 | 123.4° | 120.0° |
| C5 | N | C4 | 122.9° | 120.0° |
| N | C4 | C3 | 111.8° | 109.5° |
| N | C4 | H21 | 108.9° | 109.5° |
| N | C4 | H22 | 108.9° | 109.4° |
| C2 | O | C3 | 115.6° | 114.0° |
| O | C2 | H3 | 110.0° | 109.5° |
| O | C2 | H4 | 110.0° | 109.5° |
| O | C3 | C4 | 112.9° | 109.5° |
| O | C3 | H19 | 108.6° | 109.4° |
| O | C3 | H20 | 108.6° | 109.5° |
| C16 | C15 | H14 | 108.6° | 109.5° |
| C16 | C15 | H15 | 108.6° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.4° |
| C4 | C3 | H19 | 108.6° | 109.5° |
| C4 | C3 | H20 | 108.6° | 109.5° |
| C3 | C4 | H21 | 108.9° | 109.5° |
| C3 | C4 | H22 | 108.9° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.4° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.4° | 109.5° |
| H16 | C16 | H18 | 109.4° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H21 | C4 | H22 | 109.5° | 109.5° |
| H23 | C6 | H24 | 109.5° | 109.4° |
| H25 | C9 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | C11 | 67.1° | 70.6° |
| C10 | C9 | C8 | H25 | 119.3° | 120.0° |
| C10 | C9 | C8 | H26 | 119.3° | 120.0° |
| C10 | C9 | C8 | C7 | 111.1° | 109.4° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H10 | 120.0° | 120.0° |
| C9 | C10 | H9 | H10 | 120.0° | 120.1° |
| C10 | C9 | H25 | H26 | 121.9° | 120.0° |
| C12 | C11 | C8 | H11 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C8 | C9 | 179.7° | 179.9° |
| C12 | C11 | C8 | C7 | 1.5° | 0.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.5° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 0.7° | 0.3° |
| C11 | C8 | C9 | C7 | 178.1° | 180.0° |
| C11 | C8 | C7 | C14 | 1.6° | 0.0° |
| C11 | C8 | C7 | N | 178.7° | 179.8° |
| C8 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C8 | C9 | H25 | 173.6° | 169.4° |
| C11 | C8 | C9 | H26 | 52.3° | 49.4° |
| C12 | C13 | C14 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | C7 | 0.1° | 0.5° |
| C12 | C13 | C14 | C15 | 179.8° | 179.5° |
| C13 | C12 | C11 | H11 | 179.3° | 179.9° |
| C9 | C8 | C7 | C14 | 179.7° | 179.9° |
| C9 | C8 | C7 | N | 3.2° | 0.2° |
| C8 | C9 | C10 | H8 | 180.0° | 61.9° |
| C8 | C9 | C10 | H9 | 60.0° | 178.2° |
| C8 | C9 | C10 | H10 | 60.0° | 58.1° |
| C9 | C8 | C11 | H11 | 0.3° | 0.3° |
| C8 | C9 | H25 | H26 | 122.0° | 120.0° |
| C8 | C7 | C14 | C13 | 0.9° | 0.3° |
| C8 | C7 | C14 | N | 177.1° | 179.7° |
| C8 | C7 | C14 | C15 | 179.4° | 179.7° |
| C8 | C7 | N | C5 | 68.2° | 75.2° |
| C8 | C7 | N | C4 | 111.6° | 104.8° |
| C7 | C8 | C11 | H11 | 178.5° | 179.7° |
| C7 | C8 | C9 | H25 | 8.3° | 10.5° |
| C7 | C8 | C9 | H26 | 129.6° | 130.6° |
| C13 | C14 | C7 | C15 | 179.7° | 180.0° |
| C13 | C14 | C7 | N | 178.1° | 180.0° |
| C13 | C14 | C15 | C16 | 45.8° | 92.5° |
| C14 | C13 | C12 | H12 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 74.7° | 27.5° |
| C13 | C14 | C15 | H15 | 166.3° | 147.5° |
| CL | C6 | C5 | H23 | 119.7° | 119.9° |
| CL | C6 | C5 | H24 | 119.7° | 120.1° |
| CL | C6 | C5 | N | 97.3° | 175.5° |
| CL | C6 | C5 | O1 | 81.3° | 4.5° |
| CL | C6 | H23 | H24 | 120.8° | 120.0° |
| C6 | C5 | N | C7 | 16.8° | 3.8° |
| C6 | C5 | N | O1 | 178.5° | 179.9° |
| C6 | C5 | N | C4 | 163.4° | 176.2° |
| C5 | C6 | H23 | H24 | 120.8° | 120.0° |
| C14 | C7 | N | C5 | 114.8° | 104.5° |
| C14 | C7 | N | C4 | 65.4° | 75.4° |
| C7 | C14 | C15 | C16 | 134.5° | 87.5° |
| C7 | C14 | C13 | H13 | 179.9° | 180.0° |
| C7 | C14 | C15 | H14 | 105.0° | 152.5° |
| C7 | C14 | C15 | H15 | 14.0° | 32.5° |
| N | C7 | C14 | C15 | 2.3° | 0.0° |
| C7 | N | C5 | C4 | 179.8° | 180.0° |
| C7 | N | C5 | O1 | 164.8° | 176.2° |
| C7 | N | C4 | C3 | 66.4° | 95.7° |
| C7 | N | C4 | H21 | 54.0° | 144.3° |
| C7 | N | C4 | H22 | 173.3° | 24.3° |
| C14 | C15 | C16 | H14 | 120.5° | 119.9° |
| C14 | C15 | C16 | H15 | 120.5° | 120.0° |
| C15 | C14 | C13 | H13 | 0.2° | 0.0° |
| C14 | C15 | H14 | H15 | 118.4° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 57.6° |
| C14 | C15 | C16 | H17 | 60.0° | 62.4° |
| C14 | C15 | C16 | H18 | 60.0° | 177.5° |
| C | C1 | C2 | H1 | 120.8° | 120.0° |
| C | C1 | C2 | H2 | 120.8° | 120.0° |
| C | C1 | C2 | O | 167.5° | 180.0° |
| C | C1 | H1 | H2 | 117.5° | 120.0° |
| C | C1 | C2 | H3 | 72.8° | 60.0° |
| C | C1 | C2 | H4 | 47.8° | 60.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | C2 | O | H3 | 119.7° | 120.0° |
| C1 | C2 | O | H4 | 119.7° | 120.0° |
| C1 | C2 | O | C3 | 155.0° | 180.0° |
| C2 | C1 | H1 | H2 | 117.5° | 120.0° |
| C1 | C2 | H3 | H4 | 120.9° | 120.0° |
| C2 | C1 | C | H5 | 180.0° | 180.0° |
| C2 | C1 | C | H6 | 60.0° | 60.0° |
| C2 | C1 | C | H7 | 60.0° | 60.0° |
| C5 | N | C4 | C3 | 113.4° | 84.3° |
| C5 | N | C4 | H21 | 126.2° | 35.7° |
| C5 | N | C4 | H22 | 6.9° | 155.7° |
| N | C5 | C6 | H23 | 143.0° | 55.5° |
| N | C5 | C6 | H24 | 22.4° | 64.5° |
| O1 | C5 | N | C4 | 15.0° | 3.9° |
| O1 | C5 | C6 | H23 | 38.4° | 124.4° |
| O1 | C5 | C6 | H24 | 159.0° | 115.6° |
| N | C4 | C3 | O | 69.9° | 65.1° |
| N | C4 | C3 | H21 | 120.3° | 120.0° |
| N | C4 | C3 | H22 | 120.3° | 119.9° |
| N | C4 | C3 | H19 | 50.6° | 54.9° |
| N | C4 | C3 | H20 | 169.6° | 174.9° |
| N | C4 | H21 | H22 | 118.9° | 119.9° |
| C2 | O | C3 | C4 | 103.8° | 180.0° |
| O | C2 | C1 | H1 | 46.7° | 60.0° |
| O | C2 | C1 | H2 | 71.7° | 60.1° |
| O | C2 | H3 | H4 | 120.9° | 120.0° |
| C2 | O | C3 | H19 | 135.7° | 60.0° |
| C2 | O | C3 | H20 | 16.7° | 60.0° |
| O | C3 | C4 | H19 | 120.5° | 120.0° |
| O | C3 | C4 | H20 | 120.5° | 120.0° |
| C3 | O | C2 | H3 | 35.4° | 60.0° |
| C3 | O | C2 | H4 | 85.2° | 60.0° |
| O | C3 | H19 | H20 | 118.4° | 120.0° |
| O | C3 | C4 | H21 | 50.4° | 54.9° |
| O | C3 | C4 | H22 | 169.7° | 175.0° |
| C16 | C15 | H14 | H15 | 118.4° | 120.1° |
| C15 | C16 | H16 | H17 | 120.0° | 120.1° |
| C15 | C16 | H16 | H18 | 120.0° | 119.9° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C4 | C3 | H19 | H20 | 118.5° | 120.0° |
| C3 | C4 | H21 | H22 | 119.0° | 120.1° |
| H1 | C1 | C2 | H3 | 166.4° | 60.1° |
| H1 | C1 | C2 | H4 | 73.0° | 180.0° |
| H1 | C1 | C | H5 | 59.2° | 60.0° |
| H1 | C1 | C | H6 | 60.8° | 180.0° |
| H1 | C1 | C | H7 | 179.2° | 60.0° |
| H2 | C1 | C2 | H3 | 48.0° | 179.9° |
| H2 | C1 | C2 | H4 | 168.6° | 60.0° |
| H2 | C1 | C | H5 | 59.2° | 60.0° |
| H2 | C1 | C | H6 | 179.2° | 60.0° |
| H2 | C1 | C | H7 | 60.8° | 180.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H8 | C10 | C9 | H25 | 60.7° | 178.2° |
| H8 | C10 | C9 | H26 | 60.6° | 58.2° |
| H9 | C10 | C9 | H25 | 59.3° | 58.2° |
| H9 | C10 | C9 | H26 | 179.3° | 61.8° |
| H10 | C10 | C9 | H25 | 179.3° | 61.9° |
| H10 | C10 | C9 | H26 | 59.4° | 178.1° |
| H11 | C11 | C12 | H12 | 0.7° | 0.3° |
| H12 | C12 | C13 | H13 | 0.0° | 0.2° |
| H14 | C15 | C16 | H16 | 59.5° | 177.6° |
| H14 | C15 | C16 | H17 | 179.5° | 57.5° |
| H14 | C15 | C16 | H18 | 60.5° | 62.5° |
| H15 | C15 | C16 | H16 | 59.5° | 62.4° |
| H15 | C15 | C16 | H17 | 60.5° | 177.6° |
| H15 | C15 | C16 | H18 | 179.5° | 57.5° |
| H16 | C16 | H17 | H18 | 120.0° | 119.9° |
| H19 | C3 | C4 | H21 | 170.9° | 174.9° |
| H19 | C3 | C4 | H22 | 69.8° | 65.0° |
| H20 | C3 | C4 | H21 | 70.1° | 65.1° |
| H20 | C3 | C4 | H22 | 49.3° | 55.0° |
