A1AIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C49 | C48 | sing | 1.53Å | 1.53Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | C39 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C39 | O38 | sing | 1.34Å | 1.40Å | |
| C39 | O40 | doub | 1.21Å | 1.18Å | |
| O38 | C20 | sing | 1.45Å | 1.40Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O34 | C31 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O33 | C32 | sing | 1.43Å | 1.40Å | |
| C19 | O18 | sing | 1.45Å | 1.40Å | |
| C21 | O22 | sing | 1.43Å | 1.40Å | |
| O17 | C16 | doub | 1.21Å | 1.18Å | |
| C16 | O18 | sing | 1.34Å | 1.40Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| O35 | C30 | sing | 1.43Å | 1.40Å | |
| C32 | C27 | sing | 1.53Å | 1.54Å | |
| O22 | P23 | sing | 1.61Å | 1.65Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | O26 | sing | 1.43Å | 1.40Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| P23 | O26 | sing | 1.61Å | 1.65Å | |
| P23 | O24 | doub | 1.48Å | 1.51Å | |
| P23 | O25 | sing | 1.61Å | 1.51Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C29 | O36 | sing | 1.43Å | 1.41Å | |
| C28 | O37 | sing | 1.43Å | 1.40Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| O35 | H12 | sing | 0.97Å | 0.95Å | |
| C41 | H13 | sing | 1.09Å | 1.10Å | |
| C41 | H14 | sing | 1.09Å | 1.10Å | |
| C44 | H15 | sing | 1.09Å | 1.10Å | |
| C44 | H16 | sing | 1.09Å | 1.10Å | |
| C45 | H17 | sing | 1.09Å | 1.10Å | |
| C45 | H18 | sing | 1.09Å | 1.10Å | |
| C47 | H19 | sing | 1.09Å | 1.10Å | |
| C47 | H20 | sing | 1.09Å | 1.10Å | |
| C48 | H21 | sing | 1.09Å | 1.10Å | |
| C48 | H22 | sing | 1.09Å | 1.10Å | |
| C49 | H23 | sing | 1.09Å | 1.10Å | |
| C49 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C43 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| C46 | H43 | sing | 1.09Å | 1.10Å | |
| C46 | H44 | sing | 1.09Å | 1.10Å | |
| O25 | H45 | sing | 0.97Å | 0.95Å | |
| O33 | H46 | sing | 0.97Å | 0.95Å | |
| O34 | H47 | sing | 0.97Å | 0.95Å | |
| O36 | H48 | sing | 0.97Å | 0.95Å | |
| O37 | H49 | sing | 0.97Å | 0.95Å | |
| C10 | C1 | sing | 1.53Å | 229.37Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C6 | C7 | sing | 1.53Å | 0.00Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C49 | C17 | sing | 1.53Å | 229.64Å | |
| C17 | C18 | sing | 1.53Å | 0.00Å | |
| C18 | C22 | sing | 1.53Å | 0.00Å | |
| C22 | C23 | sing | 1.53Å | 0.00Å | |
| C23 | C24 | sing | 1.53Å | 0.00Å | |
| C24 | C25 | sing | 1.53Å | 0.00Å | |
| C1 | H25 | sing | 1.09Å | 0.00Å | |
| C1 | H30 | sing | 1.09Å | 0.00Å | |
| C2 | H50 | sing | 1.09Å | 0.00Å | |
| C2 | H51 | sing | 1.09Å | 0.00Å | |
| C3 | H52 | sing | 1.09Å | 0.00Å | |
| C3 | H53 | sing | 1.09Å | 0.00Å | |
| C4 | H54 | sing | 1.09Å | 0.00Å | |
| C4 | H55 | sing | 1.09Å | 0.00Å | |
| C5 | H56 | sing | 1.09Å | 0.00Å | |
| C5 | H57 | sing | 1.09Å | 0.00Å | |
| C6 | H58 | sing | 1.09Å | 0.00Å | |
| C6 | H59 | sing | 1.09Å | 0.00Å | |
| C7 | H60 | sing | 1.09Å | 0.00Å | |
| C7 | H61 | sing | 1.09Å | 0.00Å | |
| C8 | H62 | sing | 1.09Å | 0.00Å | |
| C8 | H63 | sing | 1.09Å | 0.00Å | |
| C9 | H64 | sing | 1.09Å | 0.00Å | |
| C9 | H65 | sing | 1.09Å | 0.00Å | |
| C9 | H66 | sing | 1.09Å | 0.00Å | |
| C17 | H67 | sing | 1.09Å | 0.00Å | |
| C17 | H68 | sing | 1.09Å | 0.00Å | |
| C18 | H69 | sing | 1.09Å | 0.00Å | |
| C18 | H70 | sing | 1.09Å | 0.00Å | |
| C22 | H71 | sing | 1.09Å | 0.00Å | |
| C22 | H72 | sing | 1.09Å | 0.00Å | |
| C23 | H73 | sing | 1.09Å | 0.00Å | |
| C23 | H74 | sing | 1.09Å | 0.00Å | |
| C24 | H75 | sing | 1.09Å | 0.00Å | |
| C24 | H76 | sing | 1.09Å | 0.00Å | |
| C25 | H77 | sing | 1.09Å | 0.00Å | |
| C25 | H78 | sing | 1.09Å | 0.00Å | |
| C25 | H79 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C49 | C48 | C47 | 112.4° | 109.5° |
| C49 | C48 | H21 | 108.7° | 109.5° |
| C49 | C48 | H22 | 108.7° | 109.5° |
| C48 | C49 | H23 | 118.7° | 109.5° |
| C48 | C49 | H24 | 118.7° | 109.6° |
| C48 | C49 | C17 | 67.6° | 109.4° |
| C48 | C47 | C46 | 112.3° | 109.5° |
| C48 | C47 | H19 | 108.8° | 109.5° |
| C48 | C47 | H20 | 108.8° | 109.5° |
| C47 | C48 | H21 | 108.7° | 109.4° |
| C47 | C48 | H22 | 108.7° | 109.5° |
| C47 | C46 | C45 | 113.8° | 109.5° |
| C46 | C47 | H19 | 108.7° | 109.5° |
| C46 | C47 | H20 | 108.8° | 109.5° |
| C47 | C46 | H43 | 108.4° | 109.5° |
| C47 | C46 | H44 | 108.4° | 109.4° |
| C46 | C45 | C44 | 113.8° | 109.5° |
| C46 | C45 | H17 | 108.4° | 109.5° |
| C46 | C45 | H18 | 108.4° | 109.4° |
| C45 | C46 | H43 | 108.4° | 109.5° |
| C45 | C46 | H44 | 108.4° | 109.4° |
| C45 | C44 | C43 | 112.0° | 109.5° |
| C45 | C44 | H15 | 108.8° | 109.4° |
| C45 | C44 | H16 | 108.8° | 109.5° |
| C44 | C45 | H17 | 108.4° | 109.5° |
| C44 | C45 | H18 | 108.4° | 109.4° |
| C44 | C43 | C42 | 112.5° | 109.5° |
| C43 | C44 | H15 | 108.8° | 109.4° |
| C43 | C44 | H16 | 108.8° | 109.5° |
| C44 | C43 | H41 | 108.7° | 109.4° |
| C44 | C43 | H42 | 108.7° | 109.5° |
| C43 | C42 | C41 | 112.2° | 109.5° |
| C43 | C42 | H39 | 108.8° | 109.5° |
| C43 | C42 | H40 | 108.8° | 109.5° |
| C42 | C43 | H41 | 108.7° | 109.4° |
| C42 | C43 | H42 | 108.7° | 109.5° |
| C42 | C41 | C39 | 112.1° | 109.5° |
| C42 | C41 | H13 | 108.8° | 109.4° |
| C42 | C41 | H14 | 108.8° | 109.5° |
| C41 | C42 | H39 | 108.8° | 109.5° |
| C41 | C42 | H40 | 108.8° | 109.5° |
| C41 | C39 | O38 | 120.3° | 120.0° |
| C41 | C39 | O40 | 119.8° | 120.0° |
| C39 | C41 | H13 | 108.8° | 109.5° |
| C39 | C41 | H14 | 108.8° | 109.5° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C10 | C11 | H1 | 108.8° | 109.5° |
| C10 | C11 | H2 | 108.8° | 109.5° |
| C11 | C10 | H28 | 116.0° | 109.5° |
| C11 | C10 | H29 | 116.0° | 109.4° |
| C11 | C10 | C1 | 81.1° | 109.5° |
| O38 | C39 | O40 | 119.8° | 120.0° |
| C39 | O38 | C20 | 113.7° | 117.0° |
| O38 | C20 | C19 | 109.2° | 109.5° |
| O38 | C20 | C21 | 109.6° | 109.5° |
| O38 | C20 | H9 | 110.6° | 109.5° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C12 | C11 | H1 | 108.8° | 109.5° |
| C12 | C11 | H2 | 108.8° | 109.4° |
| C11 | C12 | H3 | 108.7° | 109.4° |
| C11 | C12 | H4 | 108.7° | 109.5° |
| C12 | C13 | C14 | 112.8° | 109.5° |
| C13 | C12 | H3 | 108.7° | 109.4° |
| C13 | C12 | H4 | 108.7° | 109.5° |
| C12 | C13 | H31 | 108.6° | 109.5° |
| C12 | C13 | H32 | 108.6° | 109.5° |
| O34 | C31 | C32 | 108.1° | 109.5° |
| O34 | C31 | C30 | 108.1° | 109.5° |
| O34 | C31 | H37 | 108.8° | 109.5° |
| C31 | O34 | H47 | 109.5° | 114.0° |
| C13 | C14 | C15 | 112.0° | 109.5° |
| C13 | C14 | H5 | 108.8° | 109.5° |
| C13 | C14 | H6 | 108.8° | 109.4° |
| C14 | C13 | H31 | 108.6° | 109.5° |
| C14 | C13 | H32 | 108.6° | 109.4° |
| C19 | C20 | C21 | 109.8° | 109.4° |
| C20 | C19 | O18 | 107.9° | 109.5° |
| C20 | C19 | H7 | 109.8° | 109.5° |
| C20 | C19 | H8 | 109.9° | 109.5° |
| C19 | C20 | H9 | 108.8° | 109.4° |
| C20 | C21 | O22 | 108.7° | 109.4° |
| C21 | C20 | H9 | 108.8° | 109.5° |
| C20 | C21 | H10 | 109.7° | 109.5° |
| C20 | C21 | H11 | 109.6° | 109.4° |
| C14 | C15 | C16 | 112.6° | 109.5° |
| C15 | C14 | H5 | 108.8° | 109.5° |
| C15 | C14 | H6 | 108.8° | 109.5° |
| C14 | C15 | H33 | 108.7° | 109.5° |
| C14 | C15 | H34 | 108.7° | 109.5° |
| O33 | C32 | C31 | 107.5° | 109.4° |
| O33 | C32 | C27 | 108.0° | 109.5° |
| O33 | C32 | H38 | 109.0° | 109.6° |
| C32 | O33 | H46 | 109.5° | 114.0° |
| C19 | O18 | C16 | 114.2° | 117.0° |
| O18 | C19 | H7 | 109.9° | 109.5° |
| O18 | C19 | H8 | 109.9° | 109.5° |
| C21 | O22 | P23 | 118.7° | 123.0° |
| O22 | C21 | H10 | 109.6° | 109.5° |
| O22 | C21 | H11 | 109.7° | 109.5° |
| O17 | C16 | O18 | 120.1° | 120.1° |
| O17 | C16 | C15 | 120.1° | 119.9° |
| O18 | C16 | C15 | 119.8° | 120.0° |
| C16 | C15 | H33 | 108.7° | 109.5° |
| C16 | C15 | H34 | 108.7° | 109.5° |
| C32 | C31 | C30 | 117.6° | 109.5° |
| C31 | C32 | C27 | 117.7° | 109.5° |
| C32 | C31 | H37 | 107.0° | 109.5° |
| C31 | C32 | H38 | 107.2° | 109.5° |
| C31 | C30 | O35 | 108.4° | 109.5° |
| C31 | C30 | C29 | 114.3° | 109.5° |
| C31 | C30 | H36 | 107.9° | 109.5° |
| C30 | C31 | H37 | 107.1° | 109.5° |
| O35 | C30 | C29 | 108.5° | 109.5° |
| C30 | O35 | H12 | 109.5° | 114.0° |
| O35 | C30 | H36 | 109.7° | 109.5° |
| C32 | C27 | O26 | 108.6° | 109.5° |
| C32 | C27 | C28 | 113.8° | 109.5° |
| C32 | C27 | H35 | 108.1° | 109.5° |
| C27 | C32 | H38 | 107.3° | 109.4° |
| O22 | P23 | O26 | 110.2° | 109.5° |
| O22 | P23 | O24 | 109.5° | 109.5° |
| O22 | P23 | O25 | 109.2° | 109.5° |
| C30 | C29 | C28 | 109.9° | 109.5° |
| C30 | C29 | O36 | 109.2° | 109.5° |
| C30 | C29 | H27 | 109.0° | 109.5° |
| C29 | C30 | H36 | 108.0° | 109.4° |
| O26 | C27 | C28 | 108.1° | 109.5° |
| C27 | O26 | P23 | 119.4° | 123.0° |
| O26 | C27 | H35 | 109.9° | 109.5° |
| C27 | C28 | C29 | 110.0° | 109.5° |
| C27 | C28 | O37 | 109.2° | 109.5° |
| C27 | C28 | H26 | 109.0° | 109.4° |
| C28 | C27 | H35 | 108.3° | 109.4° |
| O26 | P23 | O24 | 109.7° | 109.5° |
| O26 | P23 | O25 | 109.1° | 109.5° |
| O24 | P23 | O25 | 109.1° | 109.5° |
| P23 | O25 | H45 | 109.5° | 114.0° |
| C28 | C29 | O36 | 109.1° | 109.5° |
| C29 | C28 | O37 | 109.0° | 109.5° |
| C29 | C28 | H26 | 109.0° | 109.5° |
| C28 | C29 | H27 | 109.1° | 109.5° |
| O36 | C29 | H27 | 110.6° | 109.5° |
| C29 | O36 | H48 | 109.5° | 114.0° |
| O37 | C28 | H26 | 110.7° | 109.5° |
| C28 | O37 | H49 | 109.5° | 114.0° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H13 | C41 | H14 | 109.5° | 109.5° |
| H15 | C44 | H16 | 109.5° | 109.5° |
| H17 | C45 | H18 | 109.4° | 109.5° |
| H19 | C47 | H20 | 109.5° | 109.4° |
| H21 | C48 | H22 | 109.5° | 109.5° |
| H23 | C49 | H24 | 109.4° | 109.5° |
| H23 | C49 | C17 | 118.7° | 109.4° |
| H24 | C49 | C17 | 118.7° | 109.5° |
| H28 | C10 | H29 | 109.5° | 109.4° |
| H28 | C10 | C1 | 116.0° | 109.5° |
| H29 | C10 | C1 | 116.0° | 109.5° |
| H31 | C13 | H32 | 109.5° | 109.5° |
| H33 | C15 | H34 | 109.4° | 109.5° |
| H39 | C42 | H40 | 109.5° | 109.4° |
| H41 | C43 | H42 | 109.5° | 109.5° |
| H43 | C46 | H44 | 109.5° | 109.5° |
| C10 | C1 | C2 | 90.0° | 109.5° |
| C10 | C1 | H25 | 90.0° | 109.4° |
| C10 | C1 | H30 | 90.0° | 109.4° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H25 | 90.0° | 109.5° |
| C2 | C1 | H30 | 90.0° | 109.5° |
| C1 | C2 | H50 | 90.0° | 109.5° |
| C1 | C2 | H51 | 90.0° | 109.4° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C3 | C2 | H50 | 90.0° | 109.5° |
| C3 | C2 | H51 | 90.0° | 109.4° |
| C2 | C3 | H52 | 90.0° | 109.5° |
| C2 | C3 | H53 | 90.0° | 109.4° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C4 | C3 | H52 | 90.0° | 109.5° |
| C4 | C3 | H53 | 90.0° | 109.5° |
| C3 | C4 | H54 | 90.0° | 109.5° |
| C3 | C4 | H55 | 90.0° | 109.4° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| C5 | C4 | H54 | 90.0° | 109.5° |
| C5 | C4 | H55 | 90.0° | 109.5° |
| C4 | C5 | H56 | 90.0° | 109.5° |
| C4 | C5 | H57 | 90.0° | 109.5° |
| C5 | C6 | C7 | 90.0° | 109.5° |
| C6 | C5 | H56 | 90.0° | 109.5° |
| C6 | C5 | H57 | 90.0° | 109.4° |
| C5 | C6 | H58 | 90.0° | 109.5° |
| C5 | C6 | H59 | 90.0° | 109.4° |
| C6 | C7 | C8 | 90.0° | 109.5° |
| C7 | C6 | H58 | 90.0° | 109.5° |
| C7 | C6 | H59 | 90.0° | 109.4° |
| C6 | C7 | H60 | 90.0° | 109.5° |
| C6 | C7 | H61 | 90.0° | 109.4° |
| C7 | C8 | C9 | 90.0° | 109.4° |
| C8 | C7 | H60 | 90.0° | 109.5° |
| C8 | C7 | H61 | 90.0° | 109.5° |
| C7 | C8 | H62 | 90.0° | 109.5° |
| C7 | C8 | H63 | 90.0° | 109.4° |
| C9 | C8 | H62 | 90.0° | 109.5° |
| C9 | C8 | H63 | 90.0° | 109.5° |
| C8 | C9 | H64 | 90.0° | 109.5° |
| C8 | C9 | H65 | 90.0° | 109.5° |
| C8 | C9 | H66 | 90.0° | 109.4° |
| C49 | C17 | C18 | 90.0° | 109.5° |
| C49 | C17 | H67 | 90.0° | 109.4° |
| C49 | C17 | H68 | 90.0° | 109.5° |
| C17 | C18 | C22 | 90.0° | 109.4° |
| C18 | C17 | H67 | 90.0° | 109.5° |
| C18 | C17 | H68 | 90.0° | 109.5° |
| C17 | C18 | H69 | 90.0° | 109.5° |
| C17 | C18 | H70 | 90.0° | 109.5° |
| C18 | C22 | C23 | 90.0° | 109.4° |
| C22 | C18 | H69 | 90.0° | 109.5° |
| C22 | C18 | H70 | 90.0° | 109.5° |
| C18 | C22 | H71 | 90.0° | 109.5° |
| C18 | C22 | H72 | 90.0° | 109.5° |
| C22 | C23 | C24 | 90.0° | 109.5° |
| C23 | C22 | H71 | 90.0° | 109.5° |
| C23 | C22 | H72 | 90.0° | 109.4° |
| C22 | C23 | H73 | 90.0° | 109.5° |
| C22 | C23 | H74 | 90.0° | 109.4° |
| C23 | C24 | C25 | 90.0° | 109.5° |
| C24 | C23 | H73 | 90.0° | 109.5° |
| C24 | C23 | H74 | 90.0° | 109.4° |
| C23 | C24 | H75 | 90.0° | 109.5° |
| C23 | C24 | H76 | 90.0° | 109.4° |
| C25 | C24 | H75 | 90.0° | 109.5° |
| C25 | C24 | H76 | 90.0° | 109.4° |
| C24 | C25 | H77 | 90.0° | 109.5° |
| C24 | C25 | H78 | 90.0° | 109.4° |
| C24 | C25 | H79 | 90.0° | 109.5° |
| H25 | C1 | H30 | 90.0° | 109.5° |
| H50 | C2 | H51 | 90.0° | 109.5° |
| H52 | C3 | H53 | 90.0° | 109.5° |
| H54 | C4 | H55 | 90.0° | 109.5° |
| H56 | C5 | H57 | 90.0° | 109.5° |
| H58 | C6 | H59 | 90.0° | 109.5° |
| H60 | C7 | H61 | 90.0° | 109.4° |
| H62 | C8 | H63 | 90.0° | 109.5° |
| H64 | C9 | H65 | 90.0° | 109.5° |
| H64 | C9 | H66 | 90.0° | 109.5° |
| H65 | C9 | H66 | 90.0° | 109.5° |
| H67 | C17 | H68 | 90.0° | 109.5° |
| H69 | C18 | H70 | 90.0° | 109.5° |
| H71 | C22 | H72 | 90.0° | 109.5° |
| H73 | C23 | H74 | 90.0° | 109.5° |
| H75 | C24 | H76 | 90.0° | 109.5° |
| H77 | C25 | H78 | 90.0° | 109.5° |
| H77 | C25 | H79 | 90.0° | 109.5° |
| H78 | C25 | H79 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C49 | C48 | C47 | H21 | 120.4° | 120.0° |
| C49 | C48 | C47 | H22 | 120.4° | 120.1° |
| C49 | C48 | C47 | C46 | 52.9° | 180.0° |
| C49 | C48 | C47 | H19 | 173.3° | 59.9° |
| C49 | C48 | C47 | H20 | 67.5° | 60.0° |
| C49 | C48 | H21 | H22 | 118.7° | 120.0° |
| C48 | C49 | H23 | H24 | 140.7° | 120.1° |
| C48 | C49 | H23 | C17 | 78.7° | 119.9° |
| C48 | C49 | H24 | C17 | 78.7° | 120.0° |
| C48 | C49 | C17 | C18 | 90.0° | 180.0° |
| C48 | C49 | C17 | H67 | 90.0° | 60.0° |
| C48 | C49 | C17 | H68 | 90.0° | 59.9° |
| C48 | C47 | C46 | H19 | 120.4° | 120.0° |
| C48 | C47 | C46 | H20 | 120.4° | 120.1° |
| C48 | C47 | C46 | C45 | 156.7° | 180.0° |
| C48 | C47 | H19 | H20 | 118.7° | 120.0° |
| C47 | C48 | H21 | H22 | 118.7° | 120.0° |
| C47 | C48 | C49 | H23 | 168.1° | 60.0° |
| C47 | C48 | C49 | H24 | 31.0° | 60.0° |
| C48 | C47 | C46 | H43 | 82.7° | 60.0° |
| C48 | C47 | C46 | H44 | 36.0° | 60.0° |
| C47 | C48 | C49 | C17 | 80.5° | 180.0° |
| C47 | C46 | C45 | H43 | 120.6° | 120.0° |
| C47 | C46 | C45 | H44 | 120.6° | 120.0° |
| C47 | C46 | C45 | C44 | 0.6° | 180.0° |
| C47 | C46 | C45 | H17 | 120.0° | 60.0° |
| C47 | C46 | C45 | H18 | 121.3° | 60.0° |
| C46 | C47 | H19 | H20 | 118.7° | 120.0° |
| C46 | C47 | C48 | H21 | 67.5° | 60.0° |
| C46 | C47 | C48 | H22 | 173.3° | 60.0° |
| C47 | C46 | H43 | H44 | 118.0° | 120.0° |
| C46 | C45 | C44 | H17 | 120.7° | 120.0° |
| C46 | C45 | C44 | H18 | 120.7° | 119.9° |
| C46 | C45 | C44 | C43 | 171.8° | 180.0° |
| C46 | C45 | C44 | H15 | 67.9° | 60.1° |
| C46 | C45 | C44 | H16 | 51.4° | 60.0° |
| C46 | C45 | H17 | H18 | 118.0° | 120.0° |
| C45 | C46 | C47 | H19 | 36.2° | 60.0° |
| C45 | C46 | C47 | H20 | 82.9° | 59.9° |
| C45 | C46 | H43 | H44 | 118.1° | 120.0° |
| C45 | C44 | C43 | H15 | 120.4° | 119.9° |
| C45 | C44 | C43 | H16 | 120.4° | 120.0° |
| C45 | C44 | C43 | C42 | 166.7° | 180.0° |
| C45 | C44 | H15 | H16 | 118.8° | 120.0° |
| C44 | C45 | H17 | H18 | 118.0° | 120.0° |
| C45 | C44 | C43 | H41 | 72.8° | 60.1° |
| C45 | C44 | C43 | H42 | 46.2° | 60.0° |
| C44 | C45 | C46 | H43 | 121.3° | 60.0° |
| C44 | C45 | C46 | H44 | 120.0° | 60.1° |
| C44 | C43 | C42 | H41 | 120.4° | 120.0° |
| C44 | C43 | C42 | H42 | 120.5° | 120.0° |
| C44 | C43 | C42 | C41 | 143.3° | 180.0° |
| C43 | C44 | H15 | H16 | 118.9° | 120.0° |
| C43 | C44 | C45 | H17 | 51.1° | 60.0° |
| C43 | C44 | C45 | H18 | 67.6° | 60.1° |
| C44 | C43 | C42 | H39 | 96.3° | 59.9° |
| C44 | C43 | C42 | H40 | 22.9° | 60.0° |
| C44 | C43 | H41 | H42 | 118.6° | 120.0° |
| C43 | C42 | C41 | H39 | 120.4° | 120.1° |
| C43 | C42 | C41 | H40 | 120.4° | 120.0° |
| C43 | C42 | C41 | C39 | 122.0° | 180.0° |
| C43 | C42 | C41 | H13 | 117.7° | 60.0° |
| C43 | C42 | C41 | H14 | 1.6° | 60.0° |
| C42 | C43 | C44 | H15 | 46.4° | 60.0° |
| C42 | C43 | C44 | H16 | 72.9° | 60.0° |
| C43 | C42 | H39 | H40 | 118.8° | 120.0° |
| C42 | C43 | H41 | H42 | 118.6° | 120.0° |
| C42 | C41 | C39 | H13 | 120.4° | 120.0° |
| C42 | C41 | C39 | H14 | 120.4° | 120.0° |
| C42 | C41 | C39 | O38 | 155.8° | 180.0° |
| C42 | C41 | C39 | O40 | 24.4° | 0.0° |
| C42 | C41 | H13 | H14 | 118.8° | 120.0° |
| C41 | C42 | H39 | H40 | 118.8° | 119.9° |
| C41 | C42 | C43 | H41 | 22.9° | 60.0° |
| C41 | C42 | C43 | H42 | 96.2° | 60.0° |
| C41 | C39 | O38 | O40 | 179.9° | 180.0° |
| C41 | C39 | O38 | C20 | 119.8° | 180.0° |
| C39 | C41 | H13 | H14 | 118.8° | 120.0° |
| C39 | C41 | C42 | H39 | 1.6° | 60.0° |
| C39 | C41 | C42 | H40 | 117.6° | 59.9° |
| C10 | C11 | C12 | H1 | 120.4° | 120.0° |
| C10 | C11 | C12 | H2 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 159.8° | 180.0° |
| C10 | C11 | H1 | H2 | 118.7° | 120.0° |
| C10 | C11 | C12 | H3 | 39.3° | 60.1° |
| C10 | C11 | C12 | H4 | 79.7° | 60.0° |
| C11 | C10 | H28 | H29 | 133.7° | 119.9° |
| C11 | C10 | H28 | C1 | 92.6° | 120.1° |
| C11 | C10 | H29 | C1 | 92.6° | 120.0° |
| C11 | C10 | C1 | C2 | 90.0° | 180.0° |
| C11 | C10 | C1 | H25 | 90.0° | 60.0° |
| C11 | C10 | C1 | H30 | 90.0° | 60.0° |
| C39 | O38 | C20 | C19 | 74.8° | 150.0° |
| C39 | O38 | C20 | C21 | 164.9° | 90.0° |
| C39 | O38 | C20 | H9 | 45.0° | 30.0° |
| O38 | C39 | C41 | H13 | 35.4° | 60.0° |
| O38 | C39 | C41 | H14 | 83.9° | 60.0° |
| O40 | C39 | O38 | C20 | 60.1° | 0.0° |
| O40 | C39 | C41 | H13 | 144.8° | 120.0° |
| O40 | C39 | C41 | H14 | 96.0° | 120.0° |
| O38 | C20 | C19 | C21 | 120.2° | 120.0° |
| O38 | C20 | C19 | H9 | 120.8° | 120.0° |
| O38 | C20 | C21 | H9 | 121.0° | 120.0° |
| O38 | C20 | C19 | O18 | 95.2° | 65.0° |
| O38 | C20 | C21 | O22 | 145.4° | 65.0° |
| O38 | C20 | C19 | H7 | 145.0° | 55.0° |
| O38 | C20 | C19 | H8 | 24.5° | 175.0° |
| O38 | C20 | C21 | H10 | 94.7° | 175.0° |
| O38 | C20 | C21 | H11 | 25.5° | 55.0° |
| C11 | C12 | C13 | H3 | 120.5° | 119.9° |
| C11 | C12 | C13 | H4 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 36.1° | 180.0° |
| C12 | C11 | H1 | H2 | 118.7° | 120.0° |
| C11 | C12 | H3 | H4 | 118.6° | 120.0° |
| C12 | C11 | C10 | H28 | 3.6° | 59.9° |
| C12 | C11 | C10 | H29 | 127.0° | 60.0° |
| C11 | C12 | C13 | H31 | 84.4° | 60.0° |
| C11 | C12 | C13 | H32 | 156.6° | 60.0° |
| C12 | C11 | C10 | C1 | 118.3° | 180.0° |
| C12 | C13 | C14 | H31 | 120.5° | 120.0° |
| C12 | C13 | C14 | H32 | 120.5° | 120.0° |
| C12 | C13 | C14 | C15 | 170.3° | 180.0° |
| C13 | C12 | C11 | H1 | 79.7° | 60.0° |
| C13 | C12 | C11 | H2 | 39.4° | 60.0° |
| C13 | C12 | H3 | H4 | 118.5° | 120.0° |
| C12 | C13 | C14 | H5 | 49.9° | 60.0° |
| C12 | C13 | C14 | H6 | 69.3° | 60.0° |
| C12 | C13 | H31 | H32 | 118.5° | 120.0° |
| O34 | C31 | C32 | O33 | 28.0° | 60.0° |
| O34 | C31 | C32 | C30 | 122.6° | 120.0° |
| O34 | C31 | C32 | H37 | 117.0° | 120.0° |
| O34 | C31 | C30 | H37 | 117.0° | 120.0° |
| O34 | C31 | C30 | O35 | 5.5° | 60.0° |
| O34 | C31 | C32 | C27 | 150.0° | 60.0° |
| O34 | C31 | C30 | C29 | 126.6° | 60.0° |
| O34 | C31 | C30 | H36 | 113.2° | 180.0° |
| O34 | C31 | C32 | H38 | 89.0° | 180.0° |
| C13 | C14 | C15 | H5 | 120.4° | 120.0° |
| C13 | C14 | C15 | H6 | 120.4° | 120.0° |
| C13 | C14 | C15 | C16 | 152.5° | 180.0° |
| C14 | C13 | C12 | H3 | 156.6° | 60.0° |
| C14 | C13 | C12 | H4 | 84.4° | 60.0° |
| C13 | C14 | H5 | H6 | 118.8° | 120.0° |
| C14 | C13 | H31 | H32 | 118.5° | 120.0° |
| C13 | C14 | C15 | H33 | 87.1° | 60.0° |
| C13 | C14 | C15 | H34 | 32.0° | 60.0° |
| C19 | C20 | C21 | H9 | 119.0° | 119.9° |
| C20 | C19 | O18 | H7 | 119.8° | 120.0° |
| C20 | C19 | O18 | H8 | 119.8° | 120.1° |
| C19 | C20 | C21 | O22 | 25.4° | 55.0° |
| C20 | C19 | O18 | C16 | 161.3° | 180.0° |
| C20 | C19 | H7 | H8 | 120.7° | 120.0° |
| C19 | C20 | C21 | H10 | 145.3° | 65.0° |
| C19 | C20 | C21 | H11 | 94.5° | 175.0° |
| C21 | C20 | C19 | O18 | 144.6° | 55.0° |
| C20 | C21 | O22 | H10 | 119.9° | 120.0° |
| C20 | C21 | O22 | H11 | 119.9° | 120.0° |
| C20 | C21 | O22 | P23 | 103.8° | 180.0° |
| C21 | C20 | C19 | H7 | 24.8° | 175.0° |
| C21 | C20 | C19 | H8 | 95.7° | 65.0° |
| C20 | C21 | H10 | H11 | 120.3° | 120.0° |
| C14 | C15 | C16 | O17 | 30.1° | 0.0° |
| C14 | C15 | C16 | O18 | 149.7° | 180.0° |
| C14 | C15 | C16 | H33 | 120.5° | 120.0° |
| C14 | C15 | C16 | H34 | 120.5° | 120.0° |
| C15 | C14 | H5 | H6 | 118.8° | 120.0° |
| C15 | C14 | C13 | H31 | 69.2° | 59.9° |
| C15 | C14 | C13 | H32 | 49.8° | 60.0° |
| C14 | C15 | H33 | H34 | 118.6° | 120.0° |
| O33 | C32 | C31 | C27 | 122.0° | 120.0° |
| O33 | C32 | C31 | H38 | 117.0° | 120.1° |
| O33 | C32 | C31 | C30 | 94.6° | 180.0° |
| O33 | C32 | C27 | H38 | 117.3° | 120.1° |
| O33 | C32 | C27 | O26 | 119.7° | 60.0° |
| O33 | C32 | C27 | C28 | 119.8° | 179.9° |
| O33 | C32 | C27 | H35 | 0.5° | 60.0° |
| O33 | C32 | C31 | H37 | 145.0° | 60.0° |
| C19 | O18 | C16 | O17 | 15.0° | 0.0° |
| C19 | O18 | C16 | C15 | 164.8° | 180.0° |
| O18 | C19 | H7 | H8 | 120.7° | 120.0° |
| O18 | C19 | C20 | H9 | 25.6° | 175.0° |
| C21 | O22 | P23 | O26 | 100.2° | 175.0° |
| C21 | O22 | P23 | O24 | 20.6° | 55.0° |
| C21 | O22 | P23 | O25 | 140.0° | 65.0° |
| O22 | C21 | C20 | H9 | 93.6° | 174.9° |
| O22 | C21 | H10 | H11 | 120.4° | 120.1° |
| O17 | C16 | O18 | C15 | 179.8° | 180.0° |
| O17 | C16 | C15 | H33 | 90.4° | 120.0° |
| O17 | C16 | C15 | H34 | 150.5° | 120.0° |
| C16 | O18 | C19 | H7 | 78.9° | 60.0° |
| C16 | O18 | C19 | H8 | 41.6° | 60.0° |
| O18 | C16 | C15 | H33 | 89.8° | 60.0° |
| O18 | C16 | C15 | H34 | 29.2° | 60.0° |
| C16 | C15 | C14 | H5 | 32.1° | 60.0° |
| C16 | C15 | C14 | H6 | 87.2° | 60.0° |
| C16 | C15 | H33 | H34 | 118.6° | 120.0° |
| C32 | C31 | C30 | H37 | 120.4° | 120.0° |
| C32 | C31 | C30 | O35 | 117.1° | 180.0° |
| C31 | C32 | C27 | H38 | 120.9° | 119.9° |
| C32 | C31 | C30 | C29 | 4.0° | 60.0° |
| C31 | C32 | C27 | O26 | 118.5° | 180.0° |
| C31 | C32 | C27 | C28 | 2.0° | 60.0° |
| C31 | C32 | C27 | H35 | 122.3° | 60.0° |
| C32 | C31 | C30 | H36 | 124.2° | 60.0° |
| C31 | C32 | O33 | H46 | 180.0° | 60.1° |
| C32 | C31 | O34 | H47 | 180.0° | 180.0° |
| C31 | C30 | O35 | C29 | 124.6° | 120.0° |
| C31 | C30 | O35 | H36 | 117.6° | 120.0° |
| C30 | C31 | C32 | C27 | 27.4° | 60.0° |
| C31 | C30 | C29 | H36 | 120.1° | 120.0° |
| C31 | C30 | C29 | C28 | 42.9° | 60.0° |
| C31 | C30 | C29 | O36 | 162.6° | 180.0° |
| C31 | C30 | O35 | H12 | 180.0° | 60.0° |
| C31 | C30 | C29 | H27 | 76.5° | 60.0° |
| C30 | C31 | C32 | H38 | 148.4° | 60.0° |
| C30 | C31 | O34 | H47 | 51.8° | 60.0° |
| O35 | C30 | C29 | H36 | 118.8° | 120.0° |
| O35 | C30 | C29 | C28 | 164.0° | 180.0° |
| O35 | C30 | C29 | O36 | 76.4° | 60.0° |
| O35 | C30 | C29 | H27 | 44.5° | 60.0° |
| O35 | C30 | C31 | H37 | 122.6° | 60.0° |
| C32 | C27 | O26 | C28 | 124.0° | 120.0° |
| C32 | C27 | O26 | H35 | 118.0° | 120.0° |
| C32 | C27 | C28 | H35 | 120.2° | 120.0° |
| C32 | C27 | O26 | P23 | 94.9° | 120.0° |
| C32 | C27 | C28 | C29 | 45.2° | 60.0° |
| C32 | C27 | C28 | O37 | 164.8° | 180.0° |
| C32 | C27 | C28 | H26 | 74.2° | 60.0° |
| C27 | C32 | C31 | H37 | 93.0° | 180.0° |
| C27 | C32 | O33 | H46 | 52.1° | 179.9° |
| O22 | P23 | O26 | C27 | 69.6° | 175.0° |
| O22 | P23 | O26 | O24 | 120.7° | 120.0° |
| O22 | P23 | O26 | O25 | 119.8° | 120.0° |
| O22 | P23 | O24 | O25 | 119.4° | 120.0° |
| P23 | O22 | C21 | H10 | 16.1° | 60.0° |
| P23 | O22 | C21 | H11 | 136.4° | 60.0° |
| O22 | P23 | O25 | H45 | 119.6° | 60.0° |
| C30 | C29 | C28 | C27 | 69.3° | 60.0° |
| C30 | C29 | C28 | O36 | 119.7° | 120.0° |
| C30 | C29 | C28 | H27 | 119.4° | 120.0° |
| C30 | C29 | O36 | H27 | 119.9° | 120.0° |
| C30 | C29 | C28 | O37 | 171.0° | 180.0° |
| C29 | C30 | O35 | H12 | 55.4° | 180.0° |
| C30 | C29 | C28 | H26 | 50.1° | 60.0° |
| C29 | C30 | C31 | H37 | 116.3° | 180.0° |
| C30 | C29 | O36 | H48 | 180.0° | 60.0° |
| O26 | C27 | C28 | H35 | 119.0° | 120.0° |
| C27 | O26 | P23 | O24 | 51.0° | 55.0° |
| C27 | O26 | P23 | O25 | 170.5° | 65.0° |
| O26 | C27 | C28 | C29 | 165.9° | 180.0° |
| O26 | C27 | C28 | O37 | 74.5° | 60.0° |
| O26 | C27 | C28 | H26 | 46.5° | 60.1° |
| O26 | C27 | C32 | H38 | 2.4° | 60.1° |
| C28 | C27 | O26 | P23 | 141.1° | 120.0° |
| C27 | C28 | C29 | O37 | 119.7° | 120.0° |
| C27 | C28 | C29 | H26 | 119.4° | 120.0° |
| C27 | C28 | C29 | O36 | 171.1° | 180.0° |
| C27 | C28 | O37 | H26 | 120.0° | 120.0° |
| C27 | C28 | C29 | H27 | 50.2° | 60.0° |
| C28 | C27 | C32 | H38 | 122.9° | 60.0° |
| C27 | C28 | O37 | H49 | 180.0° | 180.0° |
| O26 | P23 | O24 | O25 | 119.5° | 120.0° |
| P23 | O26 | C27 | H35 | 23.1° | 0.0° |
| O26 | P23 | O25 | H45 | 119.9° | 60.0° |
| O24 | P23 | O25 | H45 | 0.0° | 180.0° |
| C28 | C29 | O36 | H27 | 120.0° | 120.0° |
| C29 | C28 | O37 | H26 | 119.9° | 120.0° |
| C29 | C28 | C27 | H35 | 75.0° | 60.0° |
| C28 | C29 | C30 | H36 | 77.2° | 60.0° |
| C28 | C29 | O36 | H48 | 59.9° | 180.0° |
| C29 | C28 | O37 | H49 | 59.8° | 60.0° |
| O36 | C29 | C28 | O37 | 51.4° | 60.0° |
| O36 | C29 | C28 | H26 | 69.5° | 60.0° |
| O36 | C29 | C30 | H36 | 42.5° | 60.0° |
| O37 | C28 | C29 | H27 | 69.5° | 60.0° |
| O37 | C28 | C27 | H35 | 44.6° | 60.0° |
| H1 | C11 | C12 | H3 | 159.8° | 60.0° |
| H1 | C11 | C12 | H4 | 40.7° | 180.0° |
| H1 | C11 | C10 | H28 | 116.8° | 180.0° |
| H1 | C11 | C10 | H29 | 112.6° | 60.0° |
| H1 | C11 | C10 | C1 | 2.1° | 60.0° |
| H2 | C11 | C12 | H3 | 81.1° | 180.0° |
| H2 | C11 | C12 | H4 | 159.9° | 60.0° |
| H2 | C11 | C10 | H28 | 124.1° | 60.0° |
| H2 | C11 | C10 | H29 | 6.6° | 180.0° |
| H2 | C11 | C10 | C1 | 121.3° | 60.0° |
| H3 | C12 | C13 | H31 | 36.1° | 180.0° |
| H3 | C12 | C13 | H32 | 83.0° | 60.0° |
| H4 | C12 | C13 | H31 | 155.1° | 60.0° |
| H4 | C12 | C13 | H32 | 36.1° | 180.0° |
| H5 | C14 | C13 | H31 | 170.4° | 180.0° |
| H5 | C14 | C13 | H32 | 70.6° | 60.0° |
| H5 | C14 | C15 | H33 | 152.5° | 180.0° |
| H5 | C14 | C15 | H34 | 88.4° | 60.0° |
| H6 | C14 | C13 | H31 | 51.2° | 60.0° |
| H6 | C14 | C13 | H32 | 170.2° | NaN° |
| H6 | C14 | C15 | H33 | 33.3° | 60.0° |
| H6 | C14 | C15 | H34 | 152.3° | 180.0° |
| H7 | C19 | C20 | H9 | 94.2° | 65.0° |
| H8 | C19 | C20 | H9 | 145.4° | 54.9° |
| H9 | C20 | C21 | H10 | 26.3° | 55.0° |
| H9 | C20 | C21 | H11 | 146.5° | 65.1° |
| H12 | O35 | C30 | H36 | 62.4° | 60.0° |
| H13 | C41 | C42 | H39 | 122.0° | 179.9° |
| H13 | C41 | C42 | H40 | 2.7° | 60.0° |
| H14 | C41 | C42 | H39 | 118.8° | 60.1° |
| H14 | C41 | C42 | H40 | 122.0° | 180.0° |
| H15 | C44 | C45 | H17 | 171.5° | 60.0° |
| H15 | C44 | C45 | H18 | 52.8° | NaN° |
| H15 | C44 | C43 | H41 | 166.8° | 180.0° |
| H15 | C44 | C43 | H42 | 74.1° | 60.0° |
| H16 | C44 | C45 | H17 | 69.3° | 180.0° |
| H16 | C44 | C45 | H18 | 172.0° | 60.0° |
| H16 | C44 | C43 | H41 | 47.6° | 60.0° |
| H16 | C44 | C43 | H42 | 166.6° | 180.0° |
| H17 | C45 | C46 | H43 | 0.6° | 180.0° |
| H17 | C45 | C46 | H44 | 119.4° | 60.0° |
| H18 | C45 | C46 | H43 | 118.1° | 60.0° |
| H18 | C45 | C46 | H44 | 0.7° | NaN° |
| H19 | C47 | C48 | H21 | 52.9° | 60.0° |
| H19 | C47 | C48 | H22 | 66.3° | 180.0° |
| H19 | C47 | C46 | H43 | 156.9° | 60.0° |
| H19 | C47 | C46 | H44 | 84.4° | 180.0° |
| H20 | C47 | C48 | H21 | 172.0° | 180.0° |
| H20 | C47 | C48 | H22 | 52.9° | 60.1° |
| H20 | C47 | C46 | H43 | 37.7° | 179.9° |
| H20 | C47 | C46 | H44 | 156.5° | 60.1° |
| H21 | C48 | C49 | H23 | 47.7° | 180.0° |
| H21 | C48 | C49 | H24 | 89.4° | 60.0° |
| H21 | C48 | C49 | C17 | 159.1° | 60.1° |
| H22 | C48 | C49 | H23 | 71.5° | 60.0° |
| H22 | C48 | C49 | H24 | 151.4° | 180.0° |
| H22 | C48 | C49 | C17 | 39.9° | 59.9° |
| H23 | C49 | H24 | C17 | 140.7° | 119.9° |
| H23 | C49 | C17 | C18 | 90.0° | 60.0° |
| H23 | C49 | C17 | H67 | 90.0° | 180.0° |
| H23 | C49 | C17 | H68 | 90.0° | 60.0° |
| H24 | C49 | C17 | C18 | 90.0° | 59.9° |
| H24 | C49 | C17 | H67 | 90.0° | 60.0° |
| H24 | C49 | C17 | H68 | 90.0° | 180.0° |
| H26 | C28 | C29 | H27 | 169.6° | 180.0° |
| H26 | C28 | C27 | H35 | 165.6° | 179.9° |
| H26 | C28 | O37 | H49 | 60.0° | 60.0° |
| H27 | C29 | C30 | H36 | 163.4° | 180.0° |
| H27 | C29 | O36 | H48 | 60.1° | 60.0° |
| H28 | C10 | H29 | C1 | 133.7° | 120.0° |
| H28 | C10 | C1 | C2 | 90.0° | 60.0° |
| H28 | C10 | C1 | H25 | 90.0° | 180.0° |
| H28 | C10 | C1 | H30 | 90.0° | 60.0° |
| H29 | C10 | C1 | C2 | 90.0° | 60.0° |
| H29 | C10 | C1 | H25 | 90.0° | 60.0° |
| H29 | C10 | C1 | H30 | 90.0° | 180.0° |
| H35 | C27 | C32 | H38 | 116.8° | 179.9° |
| H36 | C30 | C31 | H37 | 3.8° | 60.0° |
| H37 | C31 | C32 | H38 | 28.0° | 60.1° |
| H37 | C31 | O34 | H47 | 64.2° | 60.0° |
| H38 | C32 | O33 | H46 | 64.1° | 59.9° |
| H39 | C42 | C43 | H41 | 143.3° | 60.0° |
| H39 | C42 | C43 | H42 | 24.2° | 180.0° |
| H40 | C42 | C43 | H41 | 97.5° | 180.0° |
| H40 | C42 | C43 | H42 | 143.4° | 60.0° |
| C10 | C1 | C2 | H25 | 90.0° | 120.0° |
| C10 | C1 | C2 | H30 | 90.0° | 120.0° |
| C10 | C1 | C2 | C3 | 90.0° | 180.0° |
| C10 | C1 | H25 | H30 | 90.0° | 120.0° |
| C10 | C1 | C2 | H50 | 90.0° | 60.0° |
| C10 | C1 | C2 | H51 | 90.0° | 60.1° |
| C1 | C2 | C3 | H50 | 90.0° | 120.1° |
| C1 | C2 | C3 | H51 | 90.0° | 119.9° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C2 | C1 | H25 | H30 | 90.0° | 120.0° |
| C1 | C2 | H50 | H51 | 90.0° | 120.0° |
| C1 | C2 | C3 | H52 | 90.0° | 60.0° |
| C1 | C2 | C3 | H53 | 90.0° | 60.0° |
| C2 | C3 | C4 | H52 | 90.0° | 120.0° |
| C2 | C3 | C4 | H53 | 90.0° | 120.0° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C3 | C2 | C1 | H25 | 90.0° | 60.0° |
| C3 | C2 | C1 | H30 | 90.0° | 60.0° |
| C3 | C2 | H50 | H51 | 90.0° | 120.0° |
| C2 | C3 | H52 | H53 | 90.0° | 120.0° |
| C2 | C3 | C4 | H54 | 90.0° | 60.0° |
| C2 | C3 | C4 | H55 | 90.0° | 60.0° |
| C3 | C4 | C5 | H54 | 90.0° | 120.0° |
| C3 | C4 | C5 | H55 | 90.0° | 119.9° |
| C3 | C4 | C5 | C6 | 90.0° | 180.0° |
| C4 | C3 | C2 | H50 | 90.0° | 59.9° |
| C4 | C3 | C2 | H51 | 90.0° | 60.0° |
| C4 | C3 | H52 | H53 | 90.0° | 120.0° |
| C3 | C4 | H54 | H55 | 90.0° | 119.9° |
| C3 | C4 | C5 | H56 | 90.0° | 60.0° |
| C3 | C4 | C5 | H57 | 90.0° | 60.0° |
| C4 | C5 | C6 | H56 | 90.0° | 120.0° |
| C4 | C5 | C6 | H57 | 90.0° | 120.0° |
| C4 | C5 | C6 | C7 | 90.0° | 180.0° |
| C5 | C4 | C3 | H52 | 90.0° | 60.0° |
| C5 | C4 | C3 | H53 | 90.0° | 60.0° |
| C5 | C4 | H54 | H55 | 90.0° | 120.1° |
| C4 | C5 | H56 | H57 | 90.0° | 120.1° |
| C4 | C5 | C6 | H58 | 90.0° | 60.0° |
| C4 | C5 | C6 | H59 | 90.0° | 60.0° |
| C5 | C6 | C7 | H58 | 90.0° | 120.0° |
| C5 | C6 | C7 | H59 | 90.0° | 120.0° |
| C5 | C6 | C7 | C8 | 90.0° | 180.0° |
| C6 | C5 | C4 | H54 | 90.0° | 60.0° |
| C6 | C5 | C4 | H55 | 90.0° | 60.1° |
| C6 | C5 | H56 | H57 | 90.0° | 120.0° |
| C5 | C6 | H58 | H59 | 90.0° | 120.0° |
| C5 | C6 | C7 | H60 | 90.0° | 59.9° |
| C5 | C6 | C7 | H61 | 90.0° | 60.0° |
| C6 | C7 | C8 | H60 | 90.0° | 120.0° |
| C6 | C7 | C8 | H61 | 90.0° | 120.0° |
| C6 | C7 | C8 | C9 | 90.0° | 180.0° |
| C7 | C6 | C5 | H56 | 90.0° | 60.0° |
| C7 | C6 | C5 | H57 | 90.0° | 60.0° |
| C7 | C6 | H58 | H59 | 90.0° | 120.0° |
| C6 | C7 | H60 | H61 | 90.0° | 119.9° |
| C6 | C7 | C8 | H62 | 90.0° | 60.0° |
| C6 | C7 | C8 | H63 | 90.0° | 60.1° |
| C7 | C8 | C9 | H62 | 90.0° | 120.0° |
| C7 | C8 | C9 | H63 | 90.0° | 119.9° |
| C8 | C7 | C6 | H58 | 90.0° | 60.0° |
| C8 | C7 | C6 | H59 | 90.0° | 60.1° |
| C8 | C7 | H60 | H61 | 90.0° | 120.0° |
| C7 | C8 | H62 | H63 | 90.0° | 120.0° |
| C7 | C8 | C9 | H64 | 90.0° | 60.0° |
| C7 | C8 | C9 | H65 | 90.0° | 60.0° |
| C7 | C8 | C9 | H66 | 90.0° | 180.0° |
| C9 | C8 | C7 | H60 | 90.0° | 60.0° |
| C9 | C8 | C7 | H61 | 90.0° | 60.0° |
| C9 | C8 | H62 | H63 | 90.0° | 120.0° |
| C8 | C9 | H64 | H65 | 90.0° | 120.0° |
| C8 | C9 | H64 | H66 | 90.0° | 119.9° |
| C8 | C9 | H65 | H66 | 90.0° | 119.9° |
| C49 | C17 | C18 | H67 | 90.0° | 119.9° |
| C49 | C17 | C18 | H68 | 90.0° | 120.1° |
| C49 | C17 | C18 | C22 | 90.0° | 180.0° |
| C49 | C17 | H67 | H68 | 90.0° | 120.0° |
| C49 | C17 | C18 | H69 | 90.0° | 60.1° |
| C49 | C17 | C18 | H70 | 90.0° | 60.0° |
| C17 | C18 | C22 | H69 | 90.0° | 120.0° |
| C17 | C18 | C22 | H70 | 90.0° | 120.0° |
| C17 | C18 | C22 | C23 | 90.0° | 180.0° |
| C18 | C17 | H67 | H68 | 90.0° | 120.0° |
| C17 | C18 | H69 | H70 | 90.0° | 120.0° |
| C17 | C18 | C22 | H71 | 90.0° | 60.0° |
| C17 | C18 | C22 | H72 | 90.0° | 60.0° |
| C18 | C22 | C23 | H71 | 90.0° | 120.0° |
| C18 | C22 | C23 | H72 | 90.0° | 120.0° |
| C18 | C22 | C23 | C24 | 90.0° | 180.0° |
| C22 | C18 | C17 | H67 | 90.0° | 60.0° |
| C22 | C18 | C17 | H68 | 90.0° | 60.0° |
| C22 | C18 | H69 | H70 | 90.0° | 120.0° |
| C18 | C22 | H71 | H72 | 90.0° | 120.0° |
| C18 | C22 | C23 | H73 | 90.0° | 60.0° |
| C18 | C22 | C23 | H74 | 90.0° | 60.0° |
| C22 | C23 | C24 | H73 | 90.0° | 120.0° |
| C22 | C23 | C24 | H74 | 90.0° | 120.0° |
| C22 | C23 | C24 | C25 | 90.0° | 180.0° |
| C23 | C22 | C18 | H69 | 90.0° | 60.0° |
| C23 | C22 | C18 | H70 | 90.0° | 60.0° |
| C23 | C22 | H71 | H72 | 90.0° | 120.0° |
| C22 | C23 | H73 | H74 | 90.0° | 120.0° |
| C22 | C23 | C24 | H75 | 90.0° | 59.9° |
| C22 | C23 | C24 | H76 | 90.0° | 60.0° |
| C23 | C24 | C25 | H75 | 90.0° | 120.1° |
| C23 | C24 | C25 | H76 | 90.0° | 119.9° |
| C24 | C23 | C22 | H71 | 90.0° | 60.0° |
| C24 | C23 | C22 | H72 | 90.0° | 60.0° |
| C24 | C23 | H73 | H74 | 90.0° | 120.0° |
| C23 | C24 | H75 | H76 | 90.0° | 120.0° |
| C23 | C24 | C25 | H77 | 90.0° | 60.0° |
| C23 | C24 | C25 | H78 | 90.0° | 60.1° |
| C23 | C24 | C25 | H79 | 90.0° | 180.0° |
| C25 | C24 | C23 | H73 | 90.0° | 60.0° |
| C25 | C24 | C23 | H74 | 90.0° | 60.1° |
| C25 | C24 | H75 | H76 | 90.0° | 120.0° |
| C24 | C25 | H77 | H78 | 90.0° | 120.0° |
| C24 | C25 | H77 | H79 | 90.0° | 120.0° |
| C24 | C25 | H78 | H79 | 90.0° | 120.0° |
| H25 | C1 | C2 | H50 | 90.0° | 179.9° |
| H25 | C1 | C2 | H51 | 90.0° | 59.9° |
| H30 | C1 | C2 | H50 | 90.0° | 60.0° |
| H30 | C1 | C2 | H51 | 90.0° | 180.0° |
| H50 | C2 | C3 | H52 | 90.0° | 180.0° |
| H50 | C2 | C3 | H53 | 90.0° | 60.1° |
| H51 | C2 | C3 | H52 | 90.0° | 60.0° |
| H51 | C2 | C3 | H53 | 90.0° | 180.0° |
| H52 | C3 | C4 | H54 | 90.0° | 180.0° |
| H52 | C3 | C4 | H55 | 90.0° | 60.0° |
| H53 | C3 | C4 | H54 | 90.0° | 60.0° |
| H53 | C3 | C4 | H55 | 90.0° | 180.0° |
| H54 | C4 | C5 | H56 | 90.0° | 180.0° |
| H54 | C4 | C5 | H57 | 90.0° | 60.0° |
| H55 | C4 | C5 | H56 | 90.0° | 59.9° |
| H55 | C4 | C5 | H57 | 90.0° | 180.0° |
| H56 | C5 | C6 | H58 | 90.0° | 180.0° |
| H56 | C5 | C6 | H59 | 90.0° | 60.0° |
| H57 | C5 | C6 | H58 | 90.0° | 60.1° |
| H57 | C5 | C6 | H59 | 90.0° | 179.9° |
| H58 | C6 | C7 | H60 | 90.0° | 180.0° |
| H58 | C6 | C7 | H61 | 90.0° | 60.0° |
| H59 | C6 | C7 | H60 | 90.0° | 60.0° |
| H59 | C6 | C7 | H61 | 90.0° | 180.0° |
| H60 | C7 | C8 | H62 | 90.0° | 180.0° |
| H60 | C7 | C8 | H63 | 90.0° | 60.0° |
| H61 | C7 | C8 | H62 | 90.0° | 60.0° |
| H61 | C7 | C8 | H63 | 90.0° | 180.0° |
| H62 | C8 | C9 | H64 | 90.0° | 180.0° |
| H62 | C8 | C9 | H65 | 90.0° | 60.0° |
| H62 | C8 | C9 | H66 | 90.0° | 60.0° |
| H63 | C8 | C9 | H64 | 90.0° | 59.9° |
| H63 | C8 | C9 | H65 | 90.0° | 180.0° |
| H63 | C8 | C9 | H66 | 90.0° | 60.0° |
| H64 | C9 | H65 | H66 | 90.0° | 120.1° |
| H67 | C17 | C18 | H69 | 90.0° | 180.0° |
| H67 | C17 | C18 | H70 | 90.0° | 60.0° |
| H68 | C17 | C18 | H69 | 90.0° | 60.0° |
| H68 | C17 | C18 | H70 | 90.0° | 180.0° |
| H69 | C18 | C22 | H71 | 90.0° | 180.0° |
| H69 | C18 | C22 | H72 | 90.0° | 59.9° |
| H70 | C18 | C22 | H71 | 90.0° | 59.9° |
| H70 | C18 | C22 | H72 | 90.0° | 180.0° |
| H71 | C22 | C23 | H73 | 90.0° | NaN° |
| H71 | C22 | C23 | H74 | 90.0° | 60.0° |
| H72 | C22 | C23 | H73 | 90.0° | 60.0° |
| H72 | C22 | C23 | H74 | 90.0° | 180.0° |
| H73 | C23 | C24 | H75 | 90.0° | 179.9° |
| H73 | C23 | C24 | H76 | 90.0° | 60.0° |
| H74 | C23 | C24 | H75 | 90.0° | 60.0° |
| H74 | C23 | C24 | H76 | 90.0° | 180.0° |
| H75 | C24 | C25 | H77 | 90.0° | 180.0° |
| H75 | C24 | C25 | H78 | 90.0° | 60.0° |
| H75 | C24 | C25 | H79 | 90.0° | 59.9° |
| H76 | C24 | C25 | H77 | 90.0° | 60.0° |
| H76 | C24 | C25 | H78 | 90.0° | 180.0° |
| H76 | C24 | C25 | H79 | 90.0° | 60.1° |
| H77 | C25 | H78 | H79 | 90.0° | 120.0° |
