A1EL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C33 | sing | 1.43Å | 1.43Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.51Å | |
| C34 | O2 | sing | 1.43Å | 1.43Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.50Å | 1.50Å | |
| C35 | C30 | sing | 1.50Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C31 | C38 | sing | 1.51Å | 1.50Å | |
| C31 | C30 | doub | 1.32Å | 1.35Å | |
| C30 | C29 | sing | 1.42Å | 1.46Å | |
| C29 | C28 | doub | 1.36Å | 1.37Å | |
| C28 | C26 | sing | 1.41Å | 1.39Å | |
| C26 | C25 | doub | 1.37Å | 1.40Å | |
| C26 | C27 | sing | 1.51Å | 1.48Å | |
| C25 | C24 | sing | 1.40Å | 1.38Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | |
| C23 | C21 | sing | 1.40Å | 1.40Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | |
| C20 | C19 | sing | 1.40Å | 1.38Å | |
| C39 | C16 | sing | 1.51Å | 1.48Å | |
| C21 | C22 | sing | 1.51Å | 1.48Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | |
| C18 | C17 | sing | 1.40Å | 1.38Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | |
| C16 | C15 | sing | 1.40Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C40 | C12 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | |
| C14 | C13 | sing | 1.40Å | 1.38Å | |
| C12 | C13 | doub | 1.37Å | 1.40Å | |
| C12 | C11 | sing | 1.41Å | 1.39Å | |
| C11 | C10 | doub | 1.36Å | 1.36Å | |
| C2 | C7 | sing | 1.50Å | 1.50Å | |
| C2 | C3 | doub | 1.32Å | 1.35Å | |
| C10 | C3 | sing | 1.42Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.50Å | 1.52Å | |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H39 | sing | 1.08Å | 1.08Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C38 | H50 | sing | 1.09Å | 1.10Å | |
| C38 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | H54 | sing | 1.09Å | 1.10Å | |
| C39 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C33 | C34 | 111.6° | 109.6° |
| O3 | C33 | C32 | 110.1° | 109.6° |
| C33 | O3 | H22 | 109.5° | 114.0° |
| O3 | C33 | H42 | 109.6° | 109.7° |
| C34 | C33 | C32 | 108.5° | 108.5° |
| C33 | C34 | O2 | 108.7° | 109.6° |
| C33 | C34 | C35 | 112.3° | 108.4° |
| C34 | C33 | H42 | 108.5° | 109.7° |
| C33 | C34 | H43 | 108.9° | 109.6° |
| C33 | C32 | C31 | 110.8° | 110.1° |
| C33 | C32 | H40 | 109.1° | 109.4° |
| C33 | C32 | H41 | 109.1° | 109.3° |
| C32 | C33 | H42 | 108.5° | 109.7° |
| O2 | C34 | C35 | 108.1° | 109.9° |
| C34 | O2 | H20 | 109.5° | 114.0° |
| O2 | C34 | H43 | 110.1° | 109.6° |
| C34 | C35 | C36 | 109.1° | 109.4° |
| C34 | C35 | C30 | 114.1° | 110.0° |
| C34 | C35 | C37 | 106.7° | 109.3° |
| C35 | C34 | H43 | 108.7° | 109.7° |
| C36 | C35 | C30 | 110.0° | 109.7° |
| C36 | C35 | C37 | 107.1° | 109.3° |
| C35 | C36 | H44 | 109.5° | 109.4° |
| C35 | C36 | H45 | 109.5° | 109.5° |
| C35 | C36 | H46 | 109.5° | 109.5° |
| C32 | C31 | C38 | 114.0° | 118.1° |
| C32 | C31 | C30 | 122.5° | 123.7° |
| C31 | C32 | H40 | 109.2° | 109.4° |
| C31 | C32 | H41 | 109.2° | 109.3° |
| C30 | C35 | C37 | 109.6° | 109.1° |
| C35 | C30 | C31 | 120.7° | 123.7° |
| C35 | C30 | C29 | 121.1° | 118.2° |
| C35 | C37 | H47 | 109.5° | 109.4° |
| C35 | C37 | H48 | 109.4° | 109.5° |
| C35 | C37 | H49 | 109.5° | 109.5° |
| C38 | C31 | C30 | 123.6° | 118.2° |
| C31 | C38 | H50 | 109.5° | 109.5° |
| C31 | C38 | H51 | 109.5° | 109.5° |
| C31 | C38 | H52 | 109.5° | 109.4° |
| C31 | C30 | C29 | 118.2° | 118.1° |
| C30 | C29 | C28 | 128.8° | 120.0° |
| C30 | C29 | H39 | 115.6° | 120.0° |
| C29 | C28 | C26 | 127.3° | 120.0° |
| C29 | C28 | H38 | 116.4° | 120.0° |
| C28 | C29 | H39 | 115.6° | 120.0° |
| C28 | C26 | C25 | 122.1° | 120.0° |
| C28 | C26 | C27 | 120.9° | 120.0° |
| C26 | C28 | H38 | 116.3° | 120.0° |
| C25 | C26 | C27 | 117.0° | 120.0° |
| C26 | C25 | C24 | 128.8° | 120.0° |
| C26 | C25 | H34 | 115.6° | 120.0° |
| C26 | C27 | H35 | 109.5° | 109.5° |
| C26 | C27 | H36 | 109.5° | 109.5° |
| C26 | C27 | H37 | 109.5° | 109.5° |
| C25 | C24 | C23 | 125.0° | 120.0° |
| C25 | C24 | H33 | 117.5° | 120.0° |
| C24 | C25 | H34 | 115.6° | 120.0° |
| C24 | C23 | C21 | 129.8° | 120.0° |
| C24 | C23 | H32 | 115.1° | 120.0° |
| C23 | C24 | H33 | 117.5° | 120.0° |
| C23 | C21 | C20 | 122.1° | 120.0° |
| C23 | C21 | C22 | 119.0° | 120.0° |
| C21 | C23 | H32 | 115.1° | 119.9° |
| C21 | C20 | C19 | 129.7° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C21 | C20 | H27 | 115.1° | 120.0° |
| C20 | C19 | C18 | 127.5° | 120.0° |
| C20 | C19 | H26 | 116.2° | 120.0° |
| C19 | C20 | H27 | 115.1° | 120.0° |
| C39 | C16 | C17 | 118.4° | 120.0° |
| C39 | C16 | C15 | 118.5° | 120.0° |
| C16 | C39 | H53 | 109.5° | 109.4° |
| C16 | C39 | H54 | 109.5° | 109.5° |
| C16 | C39 | H55 | 109.5° | 109.5° |
| C21 | C22 | H29 | 109.5° | 109.5° |
| C21 | C22 | H30 | 109.5° | 109.5° |
| C21 | C22 | H31 | 109.5° | 109.5° |
| C19 | C18 | C17 | 132.2° | 120.0° |
| C19 | C18 | H25 | 113.9° | 120.0° |
| C18 | C19 | H26 | 116.3° | 120.0° |
| C18 | C17 | C16 | 128.2° | 120.0° |
| C18 | C17 | H24 | 115.9° | 120.0° |
| C17 | C18 | H25 | 113.9° | 120.0° |
| C17 | C16 | C15 | 123.0° | 120.0° |
| C16 | C17 | H24 | 115.9° | 120.0° |
| C16 | C15 | C14 | 129.2° | 120.0° |
| C16 | C15 | H21 | 115.4° | 120.0° |
| C1 | C2 | C7 | 113.7° | 118.1° |
| C1 | C2 | C3 | 123.7° | 118.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C40 | C12 | C13 | 117.5° | 120.0° |
| C40 | C12 | C11 | 121.6° | 120.0° |
| C12 | C40 | H56 | 109.5° | 109.4° |
| C12 | C40 | H57 | 109.5° | 109.5° |
| C12 | C40 | H58 | 109.5° | 109.5° |
| C15 | C14 | C13 | 124.9° | 120.0° |
| C15 | C14 | H19 | 117.5° | 119.9° |
| C14 | C15 | H21 | 115.4° | 119.9° |
| C14 | C13 | C12 | 129.3° | 120.0° |
| C14 | C13 | H17 | 115.4° | 120.0° |
| C13 | C14 | H19 | 117.5° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H17 | 115.4° | 120.0° |
| C12 | C11 | C10 | 128.6° | 120.0° |
| C12 | C11 | H16 | 115.7° | 120.0° |
| C11 | C10 | C3 | 126.6° | 120.0° |
| C11 | C10 | H15 | 116.7° | 120.0° |
| C10 | C11 | H16 | 115.7° | 120.0° |
| C7 | C2 | C3 | 122.5° | 123.7° |
| C2 | C7 | C6 | 113.6° | 110.2° |
| C2 | C7 | H7 | 108.5° | 109.4° |
| C2 | C7 | H8 | 108.5° | 109.4° |
| C2 | C3 | C10 | 120.4° | 118.2° |
| C2 | C3 | C4 | 122.7° | 123.7° |
| C10 | C3 | C4 | 116.9° | 118.1° |
| C3 | C10 | H15 | 116.7° | 120.0° |
| C7 | C6 | O1 | 110.0° | 109.7° |
| C7 | C6 | C5 | 109.6° | 108.7° |
| C7 | C6 | H6 | 108.6° | 109.7° |
| C6 | C7 | H7 | 108.4° | 109.4° |
| C6 | C7 | H8 | 108.4° | 109.2° |
| C3 | C4 | C8 | 109.4° | 109.4° |
| C3 | C4 | C5 | 111.5° | 110.1° |
| C3 | C4 | C9 | 110.1° | 109.4° |
| O1 | C6 | C5 | 110.1° | 109.6° |
| O1 | C6 | H6 | 109.9° | 109.6° |
| C6 | O1 | H18 | 109.5° | 114.0° |
| C6 | C5 | C4 | 112.6° | 108.5° |
| C6 | C5 | H4 | 108.7° | 109.6° |
| C6 | C5 | H5 | 108.7° | 109.8° |
| C5 | C6 | H6 | 108.7° | 109.6° |
| C8 | C4 | C5 | 109.2° | 109.4° |
| C8 | C4 | C9 | 107.9° | 109.4° |
| C4 | C8 | H9 | 109.5° | 109.5° |
| C4 | C8 | H10 | 109.4° | 109.5° |
| C4 | C8 | H11 | 109.4° | 109.5° |
| C5 | C4 | C9 | 108.6° | 109.3° |
| C4 | C5 | H4 | 108.7° | 109.6° |
| C4 | C5 | H5 | 108.7° | 109.6° |
| C4 | C9 | H12 | 109.5° | 109.5° |
| C4 | C9 | H13 | 109.5° | 109.5° |
| C4 | C9 | H14 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.6° |
| H7 | C7 | H8 | 109.5° | 109.2° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H29 | C22 | H31 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| H35 | C27 | H36 | 109.5° | 109.5° |
| H35 | C27 | H37 | 109.4° | 109.4° |
| H36 | C27 | H37 | 109.5° | 109.4° |
| H40 | C32 | H41 | 109.4° | 109.3° |
| H44 | C36 | H45 | 109.5° | 109.4° |
| H44 | C36 | H46 | 109.5° | 109.5° |
| H45 | C36 | H46 | 109.5° | 109.5° |
| H47 | C37 | H48 | 109.5° | 109.4° |
| H47 | C37 | H49 | 109.4° | 109.5° |
| H48 | C37 | H49 | 109.5° | 109.5° |
| H50 | C38 | H51 | 109.5° | 109.5° |
| H50 | C38 | H52 | 109.5° | 109.4° |
| H51 | C38 | H52 | 109.4° | 109.5° |
| H53 | C39 | H54 | 109.5° | 109.4° |
| H53 | C39 | H55 | 109.4° | 109.5° |
| H54 | C39 | H55 | 109.5° | 109.5° |
| H56 | C40 | H57 | 109.5° | 109.5° |
| H56 | C40 | H58 | 109.4° | 109.5° |
| H57 | C40 | H58 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C33 | C34 | C32 | 121.5° | 119.7° |
| O3 | C33 | C34 | H42 | 120.8° | 120.6° |
| O3 | C33 | C32 | H42 | 120.0° | 120.5° |
| O3 | C33 | C34 | O2 | 179.3° | 171.2° |
| O3 | C33 | C34 | C35 | 61.2° | 51.3° |
| O3 | C33 | C32 | C31 | 65.3° | 69.8° |
| O3 | C33 | C32 | H40 | 54.9° | 169.9° |
| O3 | C33 | C32 | H41 | 174.5° | 50.3° |
| O3 | C33 | C34 | H43 | 59.3° | 68.5° |
| C34 | C33 | C32 | H42 | 117.7° | 119.8° |
| C33 | C34 | O2 | C35 | 122.1° | 119.0° |
| C33 | C34 | O2 | H43 | 119.2° | 120.4° |
| C33 | C34 | C35 | H43 | 120.6° | 119.7° |
| C33 | C34 | C35 | C36 | 86.3° | 70.3° |
| C34 | C33 | C32 | C31 | 57.1° | 49.9° |
| C33 | C34 | C35 | C30 | 37.1° | 50.2° |
| C33 | C34 | C35 | C37 | 158.3° | 170.0° |
| C33 | C34 | O2 | H20 | 180.0° | 60.0° |
| C34 | C33 | O3 | H22 | 180.0° | 180.0° |
| C34 | C33 | C32 | H40 | 177.3° | 70.4° |
| C34 | C33 | C32 | H41 | 63.2° | 170.0° |
| C32 | C33 | C34 | O2 | 59.2° | 51.5° |
| C32 | C33 | C34 | C35 | 60.3° | 68.4° |
| C33 | C32 | C31 | H40 | 120.2° | 120.2° |
| C33 | C32 | C31 | H41 | 120.2° | 120.1° |
| C33 | C32 | C31 | C38 | 146.6° | 162.8° |
| C33 | C32 | C31 | C30 | 34.0° | 17.2° |
| C32 | C33 | O3 | H22 | 59.4° | 61.0° |
| C33 | C32 | H40 | H41 | 119.3° | 119.6° |
| C32 | C33 | C34 | H43 | 179.2° | 171.9° |
| O2 | C34 | C35 | H43 | 119.5° | 120.6° |
| O2 | C34 | C35 | C36 | 153.8° | 169.9° |
| O2 | C34 | C35 | C30 | 82.8° | 69.5° |
| O2 | C34 | C35 | C37 | 38.4° | 50.3° |
| O2 | C34 | C33 | H42 | 58.5° | 68.3° |
| C34 | C35 | C36 | C30 | 125.8° | 120.8° |
| C34 | C35 | C36 | C37 | 115.1° | 119.7° |
| C34 | C35 | C30 | C37 | 119.6° | 120.0° |
| C34 | C35 | C30 | C31 | 12.0° | 17.6° |
| C34 | C35 | C30 | C29 | 167.5° | 162.6° |
| C35 | C34 | O2 | H20 | 57.9° | 179.0° |
| C35 | C34 | C33 | H42 | 178.0° | 171.8° |
| C34 | C35 | C36 | H44 | 180.0° | 73.0° |
| C34 | C35 | C36 | H45 | 60.0° | 167.1° |
| C34 | C35 | C36 | H46 | 60.0° | 47.1° |
| C34 | C35 | C37 | H47 | 180.0° | 63.2° |
| C34 | C35 | C37 | H48 | 60.0° | 176.9° |
| C34 | C35 | C37 | H49 | 60.0° | 56.9° |
| C36 | C35 | C30 | C37 | 117.5° | 119.6° |
| C36 | C35 | C30 | C31 | 110.9° | 102.8° |
| C36 | C35 | C30 | C29 | 69.6° | 77.0° |
| C36 | C35 | C34 | H43 | 34.3° | 49.3° |
| C35 | C36 | H44 | H45 | 120.0° | 120.0° |
| C35 | C36 | H44 | H46 | 120.0° | 120.0° |
| C35 | C36 | H45 | H46 | 120.0° | 120.0° |
| C36 | C35 | C37 | H47 | 63.3° | 56.5° |
| C36 | C35 | C37 | H48 | 176.7° | 63.4° |
| C36 | C35 | C37 | H49 | 56.7° | 176.6° |
| C32 | C31 | C30 | C35 | 10.8° | 0.7° |
| C32 | C31 | C38 | C30 | 179.4° | 180.0° |
| C32 | C31 | C30 | C29 | 168.7° | 179.6° |
| C31 | C32 | H40 | H41 | 119.4° | 119.7° |
| C31 | C32 | C33 | H42 | 174.7° | 169.6° |
| C32 | C31 | C38 | H50 | 180.0° | 90.8° |
| C32 | C31 | C38 | H51 | 60.0° | 29.2° |
| C32 | C31 | C38 | H52 | 60.0° | 149.3° |
| C35 | C30 | C31 | C38 | 169.8° | 179.3° |
| C35 | C30 | C31 | C29 | 179.5° | 179.7° |
| C35 | C30 | C29 | C28 | 28.5° | 121.7° |
| C35 | C30 | C29 | H39 | 151.5° | 58.2° |
| C30 | C35 | C34 | H43 | 157.7° | 169.9° |
| C30 | C35 | C36 | H44 | 54.2° | 47.8° |
| C30 | C35 | C36 | H45 | 174.2° | 72.1° |
| C30 | C35 | C36 | H46 | 65.8° | 167.8° |
| C30 | C35 | C37 | H47 | 56.0° | 176.4° |
| C30 | C35 | C37 | H48 | 64.0° | 56.5° |
| C30 | C35 | C37 | H49 | 176.0° | 63.5° |
| C37 | C35 | C30 | C31 | 131.6° | 137.6° |
| C37 | C35 | C30 | C29 | 47.9° | 42.7° |
| C37 | C35 | C34 | H43 | 81.1° | 70.3° |
| C37 | C35 | C36 | H44 | 64.9° | 167.4° |
| C37 | C35 | C36 | H45 | 55.1° | 47.4° |
| C37 | C35 | C36 | H46 | 175.1° | 72.6° |
| C35 | C37 | H47 | H48 | 120.0° | 119.9° |
| C35 | C37 | H47 | H49 | 120.0° | 120.0° |
| C35 | C37 | H48 | H49 | 120.0° | 120.0° |
| C38 | C31 | C30 | C29 | 10.7° | 0.4° |
| C38 | C31 | C32 | H40 | 26.4° | 76.9° |
| C38 | C31 | C32 | H41 | 93.2° | 42.8° |
| C31 | C38 | H50 | H51 | 120.0° | 120.0° |
| C31 | C38 | H50 | H52 | 120.0° | 119.9° |
| C31 | C38 | H51 | H52 | 120.0° | 120.0° |
| C31 | C30 | C29 | C28 | 152.0° | 58.0° |
| C31 | C30 | C29 | H39 | 28.0° | 122.0° |
| C30 | C31 | C32 | H40 | 154.2° | 103.1° |
| C30 | C31 | C32 | H41 | 86.2° | 137.2° |
| C30 | C31 | C38 | H50 | 0.6° | 89.2° |
| C30 | C31 | C38 | H51 | 120.6° | 150.8° |
| C30 | C31 | C38 | H52 | 119.4° | 30.7° |
| C30 | C29 | C28 | H39 | 180.0° | 180.0° |
| C30 | C29 | C28 | C26 | 177.2° | 177.0° |
| C30 | C29 | C28 | H38 | 2.8° | 3.0° |
| C29 | C28 | C26 | H38 | 180.0° | 180.0° |
| C29 | C28 | C26 | C25 | 172.7° | 180.0° |
| C29 | C28 | C26 | C27 | 7.6° | 0.0° |
| C28 | C26 | C25 | C27 | 179.6° | 180.0° |
| C28 | C26 | C25 | C24 | 177.2° | 180.0° |
| C28 | C26 | C25 | H34 | 2.8° | 0.0° |
| C28 | C26 | C27 | H35 | 180.0° | 90.0° |
| C28 | C26 | C27 | H36 | 60.0° | 30.0° |
| C28 | C26 | C27 | H37 | 60.0° | 150.0° |
| C26 | C28 | C29 | H39 | 2.8° | 2.9° |
| C26 | C25 | C24 | H34 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 178.5° | 180.0° |
| C26 | C25 | C24 | H33 | 1.5° | 0.1° |
| C25 | C26 | C27 | H35 | 0.3° | 90.0° |
| C25 | C26 | C27 | H36 | 120.3° | 150.0° |
| C25 | C26 | C27 | H37 | 119.6° | 30.0° |
| C25 | C26 | C28 | H38 | 7.3° | 0.0° |
| C27 | C26 | C25 | C24 | 3.2° | 0.1° |
| C27 | C26 | C25 | H34 | 176.8° | 180.0° |
| C26 | C27 | H35 | H36 | 120.0° | 120.0° |
| C26 | C27 | H35 | H37 | 120.0° | 120.0° |
| C26 | C27 | H36 | H37 | 120.0° | 120.0° |
| C27 | C26 | C28 | H38 | 172.4° | 180.0° |
| C25 | C24 | C23 | H33 | 180.0° | 180.0° |
| C25 | C24 | C23 | C21 | 177.8° | 180.0° |
| C25 | C24 | C23 | H32 | 2.2° | 0.0° |
| C24 | C23 | C21 | H32 | 180.0° | 180.0° |
| C24 | C23 | C21 | C20 | 178.4° | 180.0° |
| C24 | C23 | C21 | C22 | 2.3° | 0.0° |
| C23 | C24 | C25 | H34 | 1.5° | 0.0° |
| C23 | C21 | C20 | C22 | 179.3° | 180.0° |
| C23 | C21 | C20 | C19 | 174.5° | 180.0° |
| C23 | C21 | C20 | H27 | 5.5° | 0.0° |
| C23 | C21 | C22 | H29 | 180.0° | 90.0° |
| C23 | C21 | C22 | H30 | 60.0° | 30.0° |
| C23 | C21 | C22 | H31 | 60.0° | 150.0° |
| C21 | C23 | C24 | H33 | 2.2° | 0.0° |
| C21 | C20 | C19 | H27 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.8° | 180.0° |
| C21 | C20 | C19 | H26 | 0.2° | 0.0° |
| C20 | C21 | C22 | H29 | 0.6° | 90.0° |
| C20 | C21 | C22 | H30 | 119.4° | 150.0° |
| C20 | C21 | C22 | H31 | 120.6° | 30.0° |
| C20 | C21 | C23 | H32 | 1.6° | 0.0° |
| C19 | C20 | C21 | C22 | 4.8° | 0.0° |
| C20 | C19 | C18 | H26 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 172.4° | 180.0° |
| C20 | C19 | C18 | H25 | 7.6° | 0.0° |
| C39 | C16 | C17 | C18 | 7.0° | 0.1° |
| C39 | C16 | C17 | C15 | 179.9° | 179.9° |
| C39 | C16 | C15 | C14 | 0.6° | 0.1° |
| C39 | C16 | C15 | H21 | 179.4° | 180.0° |
| C39 | C16 | C17 | H24 | 173.0° | 180.0° |
| C16 | C39 | H53 | H54 | 120.0° | 119.9° |
| C16 | C39 | H53 | H55 | 120.0° | 120.1° |
| C16 | C39 | H54 | H55 | 120.0° | 120.1° |
| C22 | C21 | C20 | H27 | 175.2° | 180.0° |
| C21 | C22 | H29 | H30 | 120.0° | 120.0° |
| C21 | C22 | H29 | H31 | 120.0° | 120.0° |
| C21 | C22 | H30 | H31 | 120.0° | 120.0° |
| C22 | C21 | C23 | H32 | 177.7° | 180.0° |
| C19 | C18 | C17 | H25 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 177.6° | 179.9° |
| C19 | C18 | C17 | H24 | 2.4° | 0.1° |
| C18 | C19 | C20 | H27 | 0.2° | 0.0° |
| C18 | C17 | C16 | H24 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 173.0° | 180.0° |
| C17 | C18 | C19 | H26 | 7.6° | 0.0° |
| C17 | C16 | C15 | C14 | 179.5° | 180.0° |
| C17 | C16 | C15 | H21 | 0.5° | 0.1° |
| C16 | C17 | C18 | H25 | 2.4° | 0.1° |
| C17 | C16 | C39 | H53 | 180.0° | 90.1° |
| C17 | C16 | C39 | H54 | 60.0° | 150.0° |
| C17 | C16 | C39 | H55 | 60.0° | 29.9° |
| C16 | C15 | C14 | H21 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 176.6° | 179.9° |
| C16 | C15 | C14 | H19 | 3.4° | 0.0° |
| C15 | C16 | C17 | H24 | 7.0° | 0.1° |
| C15 | C16 | C39 | H53 | 0.1° | 90.0° |
| C15 | C16 | C39 | H54 | 120.1° | 29.9° |
| C15 | C16 | C39 | H55 | 119.9° | 149.9° |
| C1 | C2 | C7 | C3 | 179.3° | 179.8° |
| C1 | C2 | C3 | C10 | 0.1° | 0.4° |
| C1 | C2 | C7 | C6 | 163.2° | 163.0° |
| C1 | C2 | C3 | C4 | 179.6° | 179.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C7 | H7 | 42.5° | 42.6° |
| C1 | C2 | C7 | H8 | 76.3° | 77.0° |
| C40 | C12 | C13 | C14 | 1.5° | 0.0° |
| C40 | C12 | C13 | C11 | 179.5° | 180.0° |
| C40 | C12 | C11 | C10 | 12.5° | 0.0° |
| C40 | C12 | C11 | H16 | 167.5° | 180.0° |
| C40 | C12 | C13 | H17 | 178.5° | 180.0° |
| C12 | C40 | H56 | H57 | 120.0° | 120.0° |
| C12 | C40 | H56 | H58 | 120.0° | 120.0° |
| C12 | C40 | H57 | H58 | 120.0° | 120.0° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 176.9° | 180.0° |
| C15 | C14 | C13 | H17 | 3.1° | 0.0° |
| C14 | C13 | C12 | H17 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 178.9° | 180.0° |
| C13 | C14 | C15 | H21 | 3.4° | 0.0° |
| C13 | C12 | C11 | C10 | 168.0° | 180.0° |
| C13 | C12 | C11 | H16 | 12.0° | 0.0° |
| C12 | C13 | C14 | H19 | 3.1° | 0.1° |
| C13 | C12 | C40 | H56 | 180.0° | 90.0° |
| C13 | C12 | C40 | H57 | 60.0° | 150.0° |
| C13 | C12 | C40 | H58 | 60.0° | 30.0° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C3 | 177.3° | 176.7° |
| C12 | C11 | C10 | H15 | 2.7° | 3.3° |
| C11 | C12 | C13 | H17 | 1.1° | 0.0° |
| C11 | C12 | C40 | H56 | 0.5° | 90.0° |
| C11 | C12 | C40 | H57 | 120.4° | 30.0° |
| C11 | C12 | C40 | H58 | 119.5° | 150.0° |
| C11 | C10 | C3 | C2 | 81.2° | 58.0° |
| C11 | C10 | C3 | H15 | 180.0° | 180.0° |
| C11 | C10 | C3 | C4 | 99.2° | 122.0° |
| C7 | C2 | C3 | C10 | 179.2° | 179.8° |
| C2 | C7 | C6 | H7 | 120.6° | 120.3° |
| C2 | C7 | C6 | H8 | 120.6° | 120.1° |
| C7 | C2 | C3 | C4 | 1.2° | 0.2° |
| C2 | C7 | C6 | O1 | 167.2° | 169.3° |
| C2 | C7 | C6 | C5 | 46.0° | 49.5° |
| C7 | C2 | C1 | H1 | 180.0° | 5.8° |
| C7 | C2 | C1 | H2 | 60.0° | 125.8° |
| C7 | C2 | C1 | H3 | 60.0° | 114.3° |
| C2 | C7 | C6 | H6 | 72.5° | 70.2° |
| C2 | C7 | H7 | H8 | 118.2° | 119.7° |
| C2 | C3 | C10 | C4 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 17.6° | 16.8° |
| C2 | C3 | C4 | C8 | 106.5° | 103.0° |
| C2 | C3 | C4 | C5 | 14.4° | 17.2° |
| C2 | C3 | C4 | C9 | 135.1° | 137.3° |
| C3 | C2 | C1 | H1 | 0.7° | 174.0° |
| C3 | C2 | C1 | H2 | 119.3° | 54.0° |
| C3 | C2 | C1 | H3 | 120.7° | 65.9° |
| C3 | C2 | C7 | H7 | 138.2° | 137.1° |
| C3 | C2 | C7 | H8 | 103.0° | 103.2° |
| C2 | C3 | C10 | H15 | 98.8° | 122.0° |
| C10 | C3 | C4 | C8 | 73.1° | 77.0° |
| C10 | C3 | C4 | C5 | 166.0° | 162.8° |
| C10 | C3 | C4 | C9 | 45.3° | 42.7° |
| C3 | C10 | C11 | H16 | 2.7° | 3.3° |
| C7 | C6 | O1 | C5 | 120.9° | 119.3° |
| C7 | C6 | O1 | H6 | 119.5° | 120.5° |
| C7 | C6 | C5 | H6 | 118.5° | 119.8° |
| C7 | C6 | C5 | C4 | 60.9° | 68.1° |
| C7 | C6 | C5 | H4 | 178.6° | 51.6° |
| C7 | C6 | C5 | H5 | 59.6° | 172.1° |
| C6 | C7 | H7 | H8 | 118.1° | 119.5° |
| C7 | C6 | O1 | H18 | 180.0° | 60.8° |
| C3 | C4 | C5 | C6 | 44.3° | 49.8° |
| C3 | C4 | C8 | C5 | 122.3° | 120.6° |
| C3 | C4 | C8 | C9 | 119.8° | 119.7° |
| C3 | C4 | C5 | C9 | 121.5° | 120.1° |
| C3 | C4 | C5 | H4 | 164.7° | 69.9° |
| C3 | C4 | C5 | H5 | 76.2° | 169.7° |
| C3 | C4 | C8 | H9 | 180.0° | 60.0° |
| C3 | C4 | C8 | H10 | 60.0° | 180.0° |
| C3 | C4 | C8 | H11 | 60.0° | 60.0° |
| C3 | C4 | C9 | H12 | 180.0° | 65.2° |
| C3 | C4 | C9 | H13 | 60.0° | 174.7° |
| C3 | C4 | C9 | H14 | 60.0° | 54.8° |
| C4 | C3 | C10 | H15 | 80.8° | 58.0° |
| O1 | C6 | C5 | H6 | 120.3° | 120.3° |
| O1 | C6 | C5 | C4 | 177.9° | 172.0° |
| O1 | C6 | C5 | H4 | 57.5° | 68.3° |
| O1 | C6 | C5 | H5 | 61.6° | 52.2° |
| O1 | C6 | C7 | H7 | 72.2° | 70.3° |
| O1 | C6 | C7 | H8 | 46.6° | 49.2° |
| C6 | C5 | C4 | C8 | 76.8° | 70.3° |
| C6 | C5 | C4 | H4 | 120.5° | 119.7° |
| C6 | C5 | C4 | H5 | 120.5° | 119.9° |
| C6 | C5 | C4 | C9 | 165.8° | 170.0° |
| C6 | C5 | H4 | H5 | 118.6° | 120.6° |
| C5 | C6 | C7 | H7 | 166.7° | 169.9° |
| C5 | C6 | C7 | H8 | 74.6° | 70.6° |
| C5 | C6 | O1 | H18 | 59.1° | 180.0° |
| C8 | C4 | C5 | C9 | 117.5° | 119.7° |
| C8 | C4 | C5 | H4 | 43.7° | 169.9° |
| C8 | C4 | C5 | H5 | 162.7° | 49.5° |
| C4 | C8 | H9 | H10 | 120.0° | 120.0° |
| C4 | C8 | H9 | H11 | 120.0° | 120.0° |
| C4 | C8 | H10 | H11 | 120.0° | 120.0° |
| C8 | C4 | C9 | H12 | 60.6° | 54.5° |
| C8 | C4 | C9 | H13 | 179.4° | 65.5° |
| C8 | C4 | C9 | H14 | 59.4° | 174.5° |
| C4 | C5 | H4 | H5 | 118.6° | 120.4° |
| C4 | C5 | C6 | H6 | 57.6° | 51.7° |
| C5 | C4 | C8 | H9 | 57.7° | 60.7° |
| C5 | C4 | C8 | H10 | 177.7° | 59.4° |
| C5 | C4 | C8 | H11 | 62.3° | 179.3° |
| C5 | C4 | C9 | H12 | 57.6° | 174.2° |
| C5 | C4 | C9 | H13 | 62.4° | 54.1° |
| C5 | C4 | C9 | H14 | 177.6° | 65.8° |
| C9 | C4 | C5 | H4 | 73.8° | 50.2° |
| C9 | C4 | C5 | H5 | 45.3° | 70.1° |
| C9 | C4 | C8 | H9 | 60.2° | 179.7° |
| C9 | C4 | C8 | H10 | 59.8° | 60.3° |
| C9 | C4 | C8 | H11 | 179.8° | 59.7° |
| C4 | C9 | H12 | H13 | 120.0° | 120.0° |
| C4 | C9 | H12 | H14 | 120.0° | 120.0° |
| C4 | C9 | H13 | H14 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H6 | 62.9° | 171.4° |
| H5 | C5 | C6 | H6 | 178.1° | 68.1° |
| H6 | C6 | C7 | H7 | 48.1° | 50.1° |
| H6 | C6 | C7 | H8 | 166.9° | 169.6° |
| H6 | C6 | O1 | H18 | 60.5° | 59.7° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
| H15 | C10 | C11 | H16 | 177.3° | 176.7° |
| H17 | C13 | C14 | H19 | 176.9° | 180.0° |
| H19 | C14 | C15 | H21 | 176.6° | NaN° |
| H20 | O2 | C34 | H43 | 60.7° | 60.4° |
| H22 | O3 | C33 | H42 | 59.9° | 59.5° |
| H24 | C17 | C18 | H25 | 177.5° | 180.0° |
| H25 | C18 | C19 | H26 | 172.4° | 179.9° |
| H26 | C19 | C20 | H27 | 179.8° | 180.0° |
| H29 | C22 | H30 | H31 | 120.0° | 120.0° |
| H32 | C23 | C24 | H33 | 177.8° | 180.0° |
| H33 | C24 | C25 | H34 | 178.5° | 180.0° |
| H35 | C27 | H36 | H37 | 119.9° | 119.9° |
| H38 | C28 | C29 | H39 | 177.2° | 177.1° |
| H40 | C32 | C33 | H42 | 65.0° | 49.4° |
| H41 | C32 | C33 | H42 | 54.5° | 70.3° |
| H42 | C33 | C34 | H43 | 61.5° | 52.1° |
| H44 | C36 | H45 | H46 | 120.0° | 120.0° |
| H47 | C37 | H48 | H49 | 120.0° | 120.1° |
| H50 | C38 | H51 | H52 | 120.0° | 120.0° |
| H53 | C39 | H54 | H55 | 119.9° | 120.0° |
| H56 | C40 | H57 | H58 | 120.0° | 120.0° |
