8SU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C15 | sing | 1.43Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | doub | 1.31Å | 1.32Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | doub | 1.32Å | 1.33Å | |
| C12 | C8 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C9 | O9 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | doub | 1.31Å | 1.34Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| O15 | H22 | sing | 0.97Å | 0.95Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H33 | sing | 1.09Å | 1.10Å | |
| O1 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C15 | C16 | 111.5° | 109.5° |
| O15 | C15 | C14 | 108.2° | 109.5° |
| O15 | C15 | H10 | 109.3° | 109.4° |
| C15 | O15 | H22 | 109.5° | 114.0° |
| C20 | C19 | C18 | 112.5° | 109.5° |
| C20 | C19 | H17 | 108.7° | 109.5° |
| C20 | C19 | H18 | 108.7° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H21 | 109.5° | 109.4° |
| C16 | C17 | C18 | 111.0° | 109.5° |
| C17 | C16 | C15 | 112.2° | 109.5° |
| C17 | C16 | H11 | 108.8° | 109.4° |
| C17 | C16 | H12 | 108.7° | 109.5° |
| C16 | C17 | H13 | 109.1° | 109.5° |
| C16 | C17 | H14 | 109.1° | 109.5° |
| C17 | C18 | C19 | 113.3° | 109.5° |
| C18 | C17 | H13 | 109.1° | 109.4° |
| C18 | C17 | H14 | 109.1° | 109.5° |
| C17 | C18 | H15 | 108.5° | 109.5° |
| C17 | C18 | H16 | 108.5° | 109.5° |
| C16 | C15 | C14 | 111.2° | 109.4° |
| C16 | C15 | H10 | 108.2° | 109.4° |
| C15 | C16 | H11 | 108.8° | 109.4° |
| C15 | C16 | H12 | 108.8° | 109.5° |
| C15 | C14 | C13 | 111.3° | 120.0° |
| C15 | C14 | H8 | 124.3° | 120.0° |
| C14 | C15 | H10 | 108.4° | 109.5° |
| C19 | C18 | H15 | 108.5° | 109.5° |
| C19 | C18 | H16 | 108.5° | 109.4° |
| C18 | C19 | H17 | 108.7° | 109.5° |
| C18 | C19 | H18 | 108.7° | 109.4° |
| C14 | C13 | C12 | 128.9° | 120.0° |
| C14 | C13 | H6 | 115.5° | 120.0° |
| C13 | C14 | H8 | 124.3° | 120.0° |
| C13 | C12 | C11 | 105.4° | 110.2° |
| C13 | C12 | C8 | 111.8° | 110.4° |
| C13 | C12 | H5 | 111.4° | 110.2° |
| C12 | C13 | H6 | 115.6° | 120.0° |
| O2 | C1 | C2 | 119.3° | 120.0° |
| O2 | C1 | O1 | 122.7° | 120.0° |
| C2 | C1 | O1 | 118.0° | 120.0° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | H32 | 108.9° | 109.5° |
| C1 | C2 | H33 | 108.9° | 109.4° |
| C1 | O1 | H34 | 109.5° | 117.0° |
| C12 | C11 | C10 | 111.1° | 110.5° |
| C11 | C12 | C8 | 105.8° | 105.6° |
| C12 | C11 | H3 | 124.5° | 124.7° |
| C11 | C12 | H5 | 111.1° | 110.3° |
| C11 | C10 | C9 | 107.5° | 112.3° |
| C11 | C10 | H1 | 126.3° | 123.9° |
| C10 | C11 | H3 | 124.4° | 124.7° |
| C12 | C8 | C7 | 111.4° | 110.5° |
| C12 | C8 | C9 | 102.1° | 104.1° |
| C8 | C12 | H5 | 111.0° | 110.0° |
| C12 | C8 | H23 | 111.3° | 110.5° |
| C2 | C3 | C4 | 111.1° | 109.4° |
| C2 | C3 | H30 | 109.1° | 109.5° |
| C2 | C3 | H31 | 109.1° | 109.5° |
| C3 | C2 | H32 | 108.9° | 109.5° |
| C3 | C2 | H33 | 108.9° | 109.5° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C3 | C4 | H28 | 109.1° | 109.5° |
| C3 | C4 | H29 | 109.1° | 109.5° |
| C4 | C3 | H30 | 109.1° | 109.5° |
| C4 | C3 | H31 | 109.1° | 109.5° |
| C10 | C9 | C8 | 110.9° | 107.5° |
| C10 | C9 | O9 | 124.2° | 126.2° |
| C9 | C10 | H1 | 126.2° | 123.8° |
| C7 | C8 | C9 | 108.5° | 110.8° |
| C8 | C7 | C6 | 111.2° | 109.5° |
| C7 | C8 | H23 | 111.3° | 110.5° |
| C8 | C7 | H24 | 109.1° | 109.4° |
| C8 | C7 | H25 | 109.0° | 109.5° |
| C8 | C9 | O9 | 124.9° | 126.3° |
| C9 | C8 | H23 | 111.8° | 110.3° |
| C7 | C6 | C5 | 123.1° | 120.0° |
| C6 | C7 | H24 | 109.0° | 109.5° |
| C6 | C7 | H25 | 109.0° | 109.5° |
| C7 | C6 | H26 | 118.5° | 120.0° |
| C4 | C5 | C6 | 124.0° | 120.0° |
| C4 | C5 | H27 | 118.0° | 120.0° |
| C5 | C4 | H28 | 109.1° | 109.5° |
| C5 | C4 | H29 | 109.1° | 109.5° |
| C5 | C6 | H26 | 118.5° | 120.0° |
| C6 | C5 | H27 | 118.0° | 120.0° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.4° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H24 | C7 | H25 | 109.4° | 109.5° |
| H28 | C4 | H29 | 109.5° | 109.5° |
| H30 | C3 | H31 | 109.5° | 109.5° |
| H32 | C2 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C15 | C16 | C17 | 64.0° | 64.9° |
| O15 | C15 | C16 | C14 | 120.8° | 120.1° |
| O15 | C15 | C16 | H10 | 120.2° | 119.9° |
| O15 | C15 | C14 | H10 | 118.4° | 120.0° |
| O15 | C15 | C14 | C13 | 92.1° | 5.0° |
| O15 | C15 | C14 | H8 | 87.9° | 175.0° |
| O15 | C15 | C16 | H11 | 175.6° | 55.0° |
| O15 | C15 | C16 | H12 | 56.4° | 175.0° |
| C20 | C19 | C18 | C17 | 88.7° | 180.0° |
| C20 | C19 | C18 | H17 | 120.5° | 120.0° |
| C20 | C19 | C18 | H18 | 120.5° | 120.0° |
| C20 | C19 | C18 | H15 | 150.7° | 60.0° |
| C20 | C19 | C18 | H16 | 31.9° | 60.0° |
| C20 | C19 | H17 | H18 | 118.6° | 120.0° |
| C19 | C20 | H19 | H20 | 120.0° | 120.0° |
| C19 | C20 | H19 | H21 | 120.0° | 119.9° |
| C19 | C20 | H20 | H21 | 120.0° | 120.0° |
| C16 | C17 | C18 | H13 | 120.2° | 120.0° |
| C16 | C17 | C18 | H14 | 120.2° | 120.0° |
| C17 | C16 | C15 | H11 | 120.4° | 119.9° |
| C17 | C16 | C15 | H12 | 120.4° | 120.1° |
| C17 | C16 | C15 | C14 | 175.2° | 175.0° |
| C16 | C17 | C18 | C19 | 161.9° | 180.0° |
| C17 | C16 | C15 | H10 | 56.3° | 55.0° |
| C17 | C16 | H11 | H12 | 118.7° | 120.0° |
| C16 | C17 | H13 | H14 | 119.3° | 120.0° |
| C16 | C17 | C18 | H15 | 41.4° | 60.1° |
| C16 | C17 | C18 | H16 | 77.5° | 60.0° |
| C18 | C17 | C16 | C15 | 80.2° | 180.0° |
| C17 | C18 | C19 | H15 | 120.6° | 120.0° |
| C17 | C18 | C19 | H16 | 120.6° | 120.0° |
| C18 | C17 | C16 | H11 | 40.2° | 60.0° |
| C18 | C17 | C16 | H12 | 159.4° | 59.9° |
| C18 | C17 | H13 | H14 | 119.3° | 120.0° |
| C17 | C18 | H15 | H16 | 118.2° | 120.0° |
| C17 | C18 | C19 | H17 | 150.9° | 60.0° |
| C17 | C18 | C19 | H18 | 31.8° | 60.0° |
| C16 | C15 | C14 | H10 | 118.8° | 120.0° |
| C16 | C15 | C14 | C13 | 145.1° | 125.1° |
| C16 | C15 | C14 | H8 | 34.9° | 55.0° |
| C15 | C16 | H11 | H12 | 118.8° | 120.1° |
| C15 | C16 | C17 | H13 | 40.1° | 60.1° |
| C15 | C16 | C17 | H14 | 159.6° | 60.0° |
| C16 | C15 | O15 | H22 | 180.0° | 60.1° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 178.5° | 180.0° |
| C15 | C14 | C13 | H6 | 1.5° | 0.0° |
| C14 | C15 | C16 | H11 | 54.8° | 65.1° |
| C14 | C15 | C16 | H12 | 64.4° | 55.0° |
| C14 | C15 | O15 | H22 | 57.4° | 59.9° |
| C19 | C18 | C17 | H13 | 77.8° | 60.0° |
| C19 | C18 | C17 | H14 | 41.7° | 60.0° |
| C19 | C18 | H15 | H16 | 118.2° | 120.0° |
| C18 | C19 | H17 | H18 | 118.6° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 60.0° |
| C18 | C19 | C20 | H20 | 60.0° | 60.0° |
| C18 | C19 | C20 | H21 | 60.0° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 157.4° | 121.4° |
| C14 | C13 | C12 | C8 | 88.1° | 122.3° |
| C14 | C13 | C12 | H5 | 36.8° | 0.5° |
| C13 | C14 | C15 | H10 | 26.3° | 115.0° |
| C13 | C12 | C11 | C8 | 118.6° | 119.3° |
| C13 | C12 | C11 | H5 | 120.8° | 121.9° |
| C13 | C12 | C11 | C10 | 127.0° | 119.1° |
| C13 | C12 | C8 | H5 | 125.1° | 121.9° |
| C13 | C12 | C8 | C7 | 132.3° | 122.2° |
| C13 | C12 | C8 | C9 | 112.1° | 118.8° |
| C13 | C12 | C11 | H3 | 53.0° | 60.8° |
| C12 | C13 | C14 | H8 | 1.5° | 0.1° |
| C13 | C12 | C8 | H23 | 7.4° | 0.4° |
| O2 | C1 | C2 | O1 | 179.4° | 179.9° |
| O2 | C1 | C2 | C3 | 47.0° | 0.0° |
| O2 | C1 | C2 | H32 | 167.3° | 120.0° |
| O2 | C1 | C2 | H33 | 73.3° | 120.1° |
| O2 | C1 | O1 | H34 | 0.0° | 0.0° |
| C1 | C2 | C3 | H32 | 120.3° | 120.0° |
| C1 | C2 | C3 | H33 | 120.3° | 119.9° |
| C1 | C2 | C3 | C4 | 110.5° | 180.0° |
| C1 | C2 | C3 | H30 | 129.3° | 60.0° |
| C1 | C2 | C3 | H31 | 9.8° | 60.0° |
| C1 | C2 | H32 | H33 | 119.0° | 119.9° |
| C2 | C1 | O1 | H34 | 179.4° | 180.0° |
| O1 | C1 | C2 | C3 | 133.6° | 180.0° |
| O1 | C1 | C2 | H32 | 13.3° | 59.9° |
| O1 | C1 | C2 | H33 | 106.1° | 60.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.8° |
| C11 | C12 | C8 | H5 | 120.7° | 119.0° |
| C12 | C11 | C10 | C9 | 15.4° | 0.0° |
| C11 | C12 | C8 | C7 | 113.5° | 118.6° |
| C11 | C12 | C8 | C9 | 2.1° | 0.4° |
| C12 | C11 | C10 | H1 | 164.6° | 179.9° |
| C11 | C12 | C13 | H6 | 22.6° | 58.6° |
| C11 | C12 | C8 | H23 | 121.6° | 118.8° |
| C10 | C11 | C12 | C8 | 8.4° | 0.2° |
| C11 | C10 | C9 | H1 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 17.1° | 0.3° |
| C11 | C10 | C9 | O9 | 161.2° | 180.0° |
| C10 | C11 | C12 | H5 | 112.2° | 119.0° |
| C12 | C8 | C9 | C10 | 11.2° | 0.4° |
| C12 | C8 | C7 | C9 | 111.7° | 114.9° |
| C12 | C8 | C7 | H23 | 124.9° | 122.6° |
| C12 | C8 | C9 | H23 | 119.1° | 118.6° |
| C12 | C8 | C7 | C6 | 125.8° | 175.0° |
| C12 | C8 | C9 | O9 | 167.2° | 179.9° |
| C8 | C12 | C11 | H3 | 171.6° | 180.0° |
| C8 | C12 | C13 | H6 | 91.9° | 57.7° |
| C12 | C8 | C7 | H24 | 5.5° | 55.1° |
| C12 | C8 | C7 | H25 | 114.0° | 65.0° |
| C2 | C3 | C4 | H30 | 120.2° | 120.0° |
| C2 | C3 | C4 | H31 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 177.7° | 180.0° |
| C2 | C3 | C4 | H28 | 57.5° | 60.0° |
| C2 | C3 | C4 | H29 | 62.1° | 60.0° |
| C2 | C3 | H30 | H31 | 119.3° | 120.0° |
| C3 | C2 | H32 | H33 | 119.0° | 120.1° |
| C3 | C4 | C5 | H28 | 120.2° | 120.0° |
| C3 | C4 | C5 | H29 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 94.6° | 126.3° |
| C3 | C4 | C5 | H27 | 85.5° | 53.7° |
| C3 | C4 | H28 | H29 | 119.4° | 120.0° |
| C4 | C3 | H30 | H31 | 119.3° | 120.0° |
| C4 | C3 | C2 | H32 | 9.9° | 60.0° |
| C4 | C3 | C2 | H33 | 129.2° | 60.1° |
| C10 | C9 | C8 | C7 | 106.6° | 118.4° |
| C10 | C9 | C8 | O9 | 178.4° | 179.7° |
| C9 | C10 | C11 | H3 | 164.6° | 179.8° |
| C10 | C9 | C8 | H23 | 130.2° | 119.0° |
| C7 | C8 | C9 | H23 | 123.2° | 122.6° |
| C8 | C7 | C6 | H24 | 120.3° | 119.9° |
| C8 | C7 | C6 | H25 | 120.3° | 120.0° |
| C7 | C8 | C9 | O9 | 75.1° | 61.3° |
| C8 | C7 | C6 | C5 | 157.3° | 127.6° |
| C7 | C8 | C12 | H5 | 7.1° | 0.3° |
| C8 | C7 | H24 | H25 | 119.2° | 120.0° |
| C8 | C7 | C6 | H26 | 22.7° | 52.4° |
| C9 | C8 | C7 | C6 | 122.6° | 70.1° |
| C8 | C9 | C10 | H1 | 162.9° | 179.8° |
| C9 | C8 | C12 | H5 | 122.8° | 119.3° |
| C9 | C8 | C7 | H24 | 117.1° | 169.9° |
| C9 | C8 | C7 | H25 | 2.3° | 49.9° |
| C7 | C6 | C5 | C4 | 0.4° | 7.5° |
| C7 | C6 | C5 | H26 | 180.0° | 180.0° |
| C6 | C7 | C8 | H23 | 0.9° | 52.4° |
| C6 | C7 | H24 | H25 | 119.2° | 120.0° |
| C7 | C6 | C5 | H27 | 179.6° | 172.5° |
| C4 | C5 | C6 | H27 | 180.0° | 180.0° |
| C4 | C5 | C6 | H26 | 179.6° | 172.5° |
| C5 | C4 | H28 | H29 | 119.4° | 120.0° |
| C5 | C4 | C3 | H30 | 62.1° | 60.0° |
| C5 | C4 | C3 | H31 | 57.4° | 60.0° |
| O9 | C9 | C10 | H1 | 18.8° | 0.1° |
| O9 | C9 | C8 | H23 | 48.1° | 61.3° |
| C5 | C6 | C7 | H24 | 37.0° | 7.6° |
| C5 | C6 | C7 | H25 | 82.4° | 112.4° |
| C6 | C5 | C4 | H28 | 145.3° | 113.7° |
| C6 | C5 | C4 | H29 | 25.7° | 6.3° |
| H1 | C10 | C11 | H3 | 15.4° | 0.1° |
| H3 | C11 | C12 | H5 | 67.8° | 61.2° |
| H5 | C12 | C13 | H6 | 143.2° | 179.5° |
| H5 | C12 | C8 | H23 | 117.7° | 122.3° |
| H6 | C13 | C14 | H8 | 178.5° | 179.9° |
| H8 | C14 | C15 | H10 | 153.7° | 64.9° |
| H10 | C15 | C16 | H11 | 64.1° | 175.0° |
| H10 | C15 | C16 | H12 | 176.7° | 65.0° |
| H10 | C15 | O15 | H22 | 60.4° | 180.0° |
| H11 | C16 | C17 | H13 | 160.5° | 180.0° |
| H11 | C16 | C17 | H14 | 80.0° | 60.0° |
| H12 | C16 | C17 | H13 | 80.3° | 60.0° |
| H12 | C16 | C17 | H14 | 39.2° | 179.9° |
| H13 | C17 | C18 | H15 | 161.6° | 180.0° |
| H13 | C17 | C18 | H16 | 42.7° | 60.0° |
| H14 | C17 | C18 | H15 | 78.9° | 60.0° |
| H14 | C17 | C18 | H16 | 162.3° | 180.0° |
| H15 | C18 | C19 | H17 | 30.3° | 180.0° |
| H15 | C18 | C19 | H18 | 88.8° | 60.0° |
| H16 | C18 | C19 | H17 | 88.6° | 60.0° |
| H16 | C18 | C19 | H18 | 152.4° | 180.0° |
| H17 | C19 | C20 | H19 | 59.5° | 180.0° |
| H17 | C19 | C20 | H20 | 60.4° | 60.0° |
| H17 | C19 | C20 | H21 | 179.6° | 60.1° |
| H18 | C19 | C20 | H19 | 59.5° | 60.0° |
| H18 | C19 | C20 | H20 | 179.5° | 180.0° |
| H18 | C19 | C20 | H21 | 60.5° | 60.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H23 | C8 | C7 | H24 | 119.4° | 67.6° |
| H23 | C8 | C7 | H25 | 121.2° | 172.4° |
| H24 | C7 | C6 | H26 | 143.0° | 172.4° |
| H25 | C7 | C6 | H26 | 97.6° | 67.6° |
| H26 | C6 | C5 | H27 | 0.4° | 7.4° |
| H27 | C5 | C4 | H28 | 34.7° | 66.3° |
| H27 | C5 | C4 | H29 | 154.3° | 173.7° |
| H28 | C4 | C3 | H30 | 177.7° | 180.0° |
| H28 | C4 | C3 | H31 | 62.8° | 60.0° |
| H29 | C4 | C3 | H30 | 58.1° | 60.0° |
| H29 | C4 | C3 | H31 | 177.6° | 180.0° |
| H30 | C3 | C2 | H32 | 110.4° | NaN° |
| H30 | C3 | C2 | H33 | 9.0° | 59.9° |
| H31 | C3 | C2 | H32 | 130.1° | 60.0° |
| H31 | C3 | C2 | H33 | 110.5° | 180.0° |
