3TF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.46Å | |
| O5 | C1 | sing | 1.43Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| O5 | C5 | sing | 1.43Å | 1.48Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C10 | O7 | sing | 1.34Å | 1.37Å | |
| O7 | C9 | sing | 1.45Å | 1.44Å | |
| O8 | C8 | sing | 1.45Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | O8 | sing | 1.34Å | 1.38Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C26 | O9 | doub | 1.21Å | 1.24Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | O10 | doub | 1.21Å | 1.24Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C27 | C26 | sing | 1.51Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C29 | C28 | sing | 1.53Å | 1.54Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | C32 | sing | 1.53Å | 1.55Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C34 | C33 | sing | 1.53Å | 1.55Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C35 | C34 | sing | 1.53Å | 1.55Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C36 | C35 | sing | 1.51Å | 1.40Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C37 | C36 | doub | 1.31Å | 1.41Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.51Å | 1.40Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C41 | C40 | sing | 1.53Å | 1.55Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.55Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O5 | 114.6° | 109.5° |
| O1 | C1 | C2 | 108.0° | 109.5° |
| O1 | C1 | H1 | 108.5° | 109.5° |
| C1 | O1 | C7 | 115.3° | 114.0° |
| O5 | C1 | C2 | 113.5° | 109.4° |
| O5 | C1 | H1 | 102.3° | 109.5° |
| C1 | O5 | C5 | 116.8° | 114.1° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.2° |
| C1 | C2 | O2 | 110.7° | 109.5° |
| C1 | C2 | H2 | 107.1° | 109.5° |
| O1 | C7 | C8 | 114.1° | 109.5° |
| O1 | C7 | H7 | 108.0° | 109.5° |
| O1 | C7 | H7A | 108.0° | 109.5° |
| C3 | C2 | O2 | 109.2° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.0° |
| C2 | C3 | O3 | 109.7° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 110.9° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.6° |
| C3 | C4 | C5 | 109.8° | 109.1° |
| C3 | C4 | O4 | 110.2° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| O3 | C3 | H3 | 108.6° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 111.5° | 109.5° |
| C5 | C4 | H4 | 108.1° | 109.6° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C4 | C5 | O5 | 110.4° | 109.4° |
| C4 | C5 | H5 | 105.9° | 109.5° |
| O4 | C4 | H4 | 107.7° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 109.5° | 109.5° |
| C6 | C5 | H5 | 106.9° | 109.5° |
| C5 | C6 | O6 | 110.5° | 109.5° |
| C5 | C6 | H6 | 109.1° | 109.4° |
| C5 | C6 | H6A | 109.2° | 109.5° |
| O5 | C5 | H5 | 110.4° | 109.5° |
| O6 | C6 | H6 | 109.2° | 109.5° |
| O6 | C6 | H6A | 109.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H6 | C6 | H6A | 109.8° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.5° |
| C8 | C7 | H7A | 107.9° | 109.5° |
| C7 | C8 | O8 | 113.4° | 109.5° |
| C7 | C8 | C9 | 107.7° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| H7 | C7 | H7A | 110.9° | 109.4° |
| C10 | O7 | C9 | 113.0° | 117.0° |
| O7 | C10 | C11 | 119.1° | 120.0° |
| O7 | C10 | O10 | 120.8° | 120.0° |
| O7 | C9 | C8 | 113.1° | 109.4° |
| O7 | C9 | H9 | 108.3° | 109.4° |
| O7 | C9 | H9A | 108.3° | 109.5° |
| O8 | C8 | C9 | 112.0° | 109.5° |
| O8 | C8 | H8 | 104.4° | 109.5° |
| C8 | O8 | C26 | 119.0° | 117.0° |
| C9 | C8 | H8 | 110.4° | 109.4° |
| C8 | C9 | H9 | 108.3° | 109.5° |
| C8 | C9 | H9A | 108.3° | 109.5° |
| O8 | C26 | O9 | 121.8° | 120.0° |
| O8 | C26 | C27 | 118.6° | 120.0° |
| H9 | C9 | H9A | 110.6° | 109.5° |
| O9 | C26 | C27 | 119.6° | 120.0° |
| C11 | C10 | O10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 110.9° | 109.5° |
| C10 | C11 | H11 | 109.0° | 109.5° |
| C10 | C11 | H11A | 109.0° | 109.5° |
| C12 | C11 | H11 | 109.0° | 109.4° |
| C12 | C11 | H11A | 109.0° | 109.4° |
| C11 | C12 | C13 | 111.4° | 109.5° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H12A | 108.9° | 109.5° |
| H11 | C11 | H11A | 110.0° | 109.5° |
| C13 | C12 | H12 | 108.8° | 109.5° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| C12 | C13 | C14 | 111.7° | 109.5° |
| C12 | C13 | H13 | 108.7° | 109.5° |
| C12 | C13 | H13A | 108.7° | 109.5° |
| H12 | C12 | H12A | 110.1° | 109.5° |
| C14 | C13 | H13 | 108.8° | 109.5° |
| C14 | C13 | H13A | 108.7° | 109.5° |
| C13 | C14 | C15 | 112.0° | 109.4° |
| C13 | C14 | H14 | 108.6° | 109.4° |
| C13 | C14 | H14A | 108.6° | 109.4° |
| H13 | C13 | H13A | 110.2° | 109.5° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C15 | C14 | H14A | 108.7° | 109.5° |
| C14 | C15 | C16 | 110.7° | 109.4° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C14 | C15 | H15A | 109.1° | 109.5° |
| H14 | C14 | H14A | 110.3° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C16 | C15 | H15A | 109.1° | 109.5° |
| C15 | C16 | C17 | 111.4° | 109.5° |
| C15 | C16 | H16 | 108.9° | 109.5° |
| C15 | C16 | H16A | 108.8° | 109.5° |
| H15 | C15 | H15A | 109.9° | 109.5° |
| C17 | C16 | H16 | 108.8° | 109.5° |
| C17 | C16 | H16A | 108.9° | 109.5° |
| C16 | C17 | C18 | 111.1° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| C16 | C17 | H17A | 108.9° | 109.5° |
| H16 | C16 | H16A | 110.1° | 109.5° |
| C18 | C17 | H17 | 108.9° | 109.4° |
| C18 | C17 | H17A | 108.9° | 109.5° |
| C17 | C18 | C19 | 110.5° | 109.4° |
| C17 | C18 | H18 | 109.1° | 109.4° |
| C17 | C18 | H18A | 109.1° | 109.5° |
| H17 | C17 | H17A | 110.0° | 109.5° |
| C19 | C18 | H18 | 109.1° | 109.5° |
| C19 | C18 | H18A | 109.1° | 109.5° |
| C18 | C19 | C20 | 111.7° | 109.5° |
| C18 | C19 | H19 | 108.7° | 109.5° |
| C18 | C19 | H19A | 108.7° | 109.5° |
| H18 | C18 | H18A | 109.8° | 109.5° |
| C20 | C19 | H19 | 108.7° | 109.5° |
| C20 | C19 | H19A | 108.7° | 109.5° |
| C19 | C20 | C21 | 111.7° | 109.5° |
| C19 | C20 | H20 | 108.7° | 109.5° |
| C19 | C20 | H20A | 108.7° | 109.5° |
| H19 | C19 | H19A | 110.2° | 109.5° |
| C21 | C20 | H20 | 108.7° | 109.5° |
| C21 | C20 | H20A | 108.7° | 109.4° |
| C20 | C21 | C22 | 110.7° | 109.5° |
| C20 | C21 | H21 | 109.0° | 109.5° |
| C20 | C21 | H21A | 109.0° | 109.5° |
| H20 | C20 | H20A | 110.2° | 109.5° |
| C22 | C21 | H21 | 109.1° | 109.5° |
| C22 | C21 | H21A | 109.1° | 109.5° |
| C21 | C22 | C23 | 112.2° | 109.5° |
| C21 | C22 | H22 | 108.6° | 109.5° |
| C21 | C22 | H22A | 108.6° | 109.5° |
| H21 | C21 | H21A | 109.9° | 109.4° |
| C23 | C22 | H22 | 108.6° | 109.4° |
| C23 | C22 | H22A | 108.6° | 109.5° |
| C22 | C23 | C24 | 111.5° | 109.5° |
| C22 | C23 | H23 | 108.8° | 109.5° |
| C22 | C23 | H23A | 108.8° | 109.5° |
| H22 | C22 | H22A | 110.3° | 109.5° |
| C24 | C23 | H23 | 108.8° | 109.5° |
| C24 | C23 | H23A | 108.8° | 109.5° |
| C23 | C24 | C25 | 112.2° | 109.5° |
| C23 | C24 | H24 | 108.6° | 109.5° |
| C23 | C24 | H24A | 108.6° | 109.5° |
| H23 | C23 | H23A | 110.1° | 109.5° |
| C25 | C24 | H24 | 108.6° | 109.5° |
| C25 | C24 | H24A | 108.6° | 109.4° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H25A | 109.5° | 109.5° |
| C24 | C25 | H25B | 109.5° | 109.5° |
| H24 | C24 | H24A | 110.4° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.4° |
| C26 | C27 | C28 | 111.6° | 109.5° |
| C26 | C27 | H27 | 108.8° | 109.5° |
| C26 | C27 | H27A | 108.8° | 109.5° |
| C28 | C27 | H27 | 108.8° | 109.5° |
| C28 | C27 | H27A | 108.8° | 109.5° |
| C27 | C28 | C29 | 111.5° | 109.5° |
| C27 | C28 | H28 | 108.8° | 109.5° |
| C27 | C28 | H28A | 108.8° | 109.4° |
| H27 | C27 | H27A | 110.1° | 109.4° |
| C29 | C28 | H28 | 108.8° | 109.5° |
| C29 | C28 | H28A | 108.8° | 109.5° |
| C28 | C29 | C30 | 110.8° | 109.5° |
| C28 | C29 | H29 | 109.0° | 109.5° |
| C28 | C29 | H29A | 109.0° | 109.4° |
| H28 | C28 | H28A | 110.1° | 109.5° |
| C30 | C29 | H29 | 109.0° | 109.5° |
| C30 | C29 | H29A | 109.0° | 109.5° |
| C29 | C30 | C31 | 113.8° | 109.5° |
| C29 | C30 | H30 | 108.1° | 109.5° |
| C29 | C30 | H30A | 108.0° | 109.4° |
| H29 | C29 | H29A | 109.9° | 109.4° |
| C31 | C30 | H30 | 108.0° | 109.5° |
| C31 | C30 | H30A | 108.1° | 109.5° |
| C30 | C31 | C32 | 111.3° | 109.4° |
| C30 | C31 | H31 | 108.9° | 109.5° |
| C30 | C31 | H31A | 108.9° | 109.4° |
| H30 | C30 | H30A | 110.9° | 109.5° |
| C32 | C31 | H31 | 108.9° | 109.5° |
| C32 | C31 | H31A | 108.9° | 109.5° |
| C31 | C32 | C33 | 111.6° | 109.4° |
| C31 | C32 | H32 | 108.8° | 109.5° |
| C31 | C32 | H32A | 108.8° | 109.4° |
| H31 | C31 | H31A | 110.1° | 109.5° |
| C33 | C32 | H32 | 108.8° | 109.5° |
| C33 | C32 | H32A | 108.8° | 109.5° |
| C32 | C33 | C34 | 114.0° | 109.5° |
| C32 | C33 | H33 | 108.0° | 109.5° |
| C32 | C33 | H33A | 108.0° | 109.5° |
| H32 | C32 | H32A | 110.1° | 109.5° |
| C34 | C33 | H33 | 108.0° | 109.4° |
| C34 | C33 | H33A | 108.0° | 109.4° |
| C33 | C34 | C35 | 111.5° | 109.5° |
| C33 | C34 | H34 | 108.8° | 109.5° |
| C33 | C34 | H34A | 108.8° | 109.4° |
| H33 | C33 | H33A | 110.9° | 109.5° |
| C35 | C34 | H34 | 108.8° | 109.5° |
| C35 | C34 | H34A | 108.8° | 109.5° |
| C34 | C35 | C36 | 114.3° | 109.5° |
| C34 | C35 | H35 | 107.9° | 109.5° |
| C34 | C35 | H35A | 107.9° | 109.5° |
| H34 | C34 | H34A | 110.1° | 109.5° |
| C36 | C35 | H35 | 107.9° | 109.5° |
| C36 | C35 | H35A | 107.9° | 109.4° |
| C35 | C36 | C37 | 124.8° | 120.0° |
| C35 | C36 | H36 | 117.7° | 120.0° |
| H35 | C35 | H35A | 111.0° | 109.5° |
| C37 | C36 | H36 | 117.6° | 120.0° |
| C36 | C37 | C38 | 125.4° | 120.0° |
| C36 | C37 | H37 | 117.3° | 120.0° |
| C38 | C37 | H37 | 117.3° | 120.0° |
| C37 | C38 | C39 | 112.7° | 109.5° |
| C37 | C38 | H38 | 108.4° | 109.4° |
| C37 | C38 | H38A | 108.4° | 109.4° |
| C39 | C38 | H38 | 108.4° | 109.5° |
| C39 | C38 | H38A | 108.4° | 109.5° |
| C38 | C39 | C40 | 113.3° | 109.5° |
| C38 | C39 | H39 | 108.2° | 109.4° |
| C38 | C39 | H39A | 108.2° | 109.5° |
| H38 | C38 | H38A | 110.5° | 109.5° |
| C40 | C39 | H39 | 108.2° | 109.5° |
| C40 | C39 | H39A | 108.2° | 109.5° |
| C39 | C40 | C41 | 111.5° | 109.5° |
| C39 | C40 | H40 | 108.8° | 109.5° |
| C39 | C40 | H40A | 108.8° | 109.5° |
| H39 | C39 | H39A | 110.7° | 109.5° |
| C41 | C40 | H40 | 108.8° | 109.5° |
| C41 | C40 | H40A | 108.8° | 109.4° |
| C40 | C41 | C42 | 114.2° | 109.5° |
| C40 | C41 | H41 | 107.9° | 109.5° |
| C40 | C41 | H41A | 107.9° | 109.5° |
| H40 | C40 | H40A | 110.1° | 109.5° |
| C42 | C41 | H41 | 107.9° | 109.5° |
| C42 | C41 | H41A | 107.9° | 109.4° |
| C41 | C42 | C43 | 112.0° | 109.5° |
| C41 | C42 | H42 | 108.6° | 109.5° |
| C41 | C42 | H42A | 108.6° | 109.5° |
| H41 | C41 | H41A | 111.0° | 109.5° |
| C43 | C42 | H42 | 108.6° | 109.5° |
| C43 | C42 | H42A | 108.7° | 109.5° |
| C42 | C43 | H43 | 109.5° | 109.5° |
| C42 | C43 | H43A | 109.5° | 109.5° |
| C42 | C43 | H43B | 109.5° | 109.4° |
| H42 | C42 | H42A | 110.3° | 109.4° |
| H43 | C43 | H43A | 109.4° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C2 | 124.7° | 119.9° |
| O1 | C1 | O5 | H1 | 117.2° | 120.1° |
| O1 | C1 | C2 | H1 | 118.1° | 120.1° |
| O1 | C1 | C2 | C3 | 81.8° | 62.4° |
| O1 | C1 | C2 | O2 | 40.1° | 57.6° |
| O1 | C1 | C2 | H2 | 159.4° | 177.7° |
| O1 | C1 | O5 | C5 | 78.4° | 58.8° |
| C1 | O1 | C7 | C8 | 94.4° | 180.0° |
| C1 | O1 | C7 | H7 | 145.6° | 60.0° |
| C1 | O1 | C7 | H7A | 25.6° | 60.0° |
| O5 | C1 | C2 | H1 | 113.7° | 120.0° |
| O5 | C1 | O1 | C7 | 36.2° | 70.1° |
| O5 | C1 | C2 | C3 | 46.4° | 57.6° |
| O5 | C1 | C2 | O2 | 168.3° | 177.5° |
| O5 | C1 | C2 | H2 | 72.4° | 62.3° |
| C1 | O5 | C5 | C4 | 51.4° | 61.2° |
| C1 | O5 | C5 | C6 | 177.2° | 178.8° |
| C1 | O5 | C5 | H5 | 65.4° | 58.8° |
| C2 | C1 | O1 | C7 | 163.8° | 170.0° |
| C1 | C2 | C3 | O2 | 122.7° | 119.9° |
| C1 | C2 | C3 | H2 | 117.9° | 119.9° |
| C1 | C2 | O2 | H2 | 117.9° | 120.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | C4 | 54.0° | 57.0° |
| C1 | C2 | C3 | O3 | 176.4° | 176.8° |
| C1 | C2 | C3 | H3 | 64.7° | 63.0° |
| C2 | C1 | O5 | C5 | 46.3° | 61.2° |
| H1 | C1 | O1 | C7 | 77.4° | 49.9° |
| H1 | C1 | C2 | C3 | 160.1° | 177.6° |
| H1 | C1 | C2 | O2 | 78.0° | 62.5° |
| H1 | C1 | C2 | H2 | 41.3° | 57.6° |
| H1 | C1 | O5 | C5 | 164.4° | 178.8° |
| O1 | C7 | C8 | H7 | 120.0° | 120.0° |
| O1 | C7 | C8 | H7A | 120.0° | 120.0° |
| O1 | C7 | H7 | H7A | 118.1° | 120.0° |
| O1 | C7 | C8 | O8 | 171.4° | 65.0° |
| O1 | C7 | C8 | C9 | 64.1° | 55.1° |
| O1 | C7 | C8 | H8 | 55.7° | 175.0° |
| C3 | C2 | O2 | H2 | 118.9° | 120.2° |
| C3 | C2 | O2 | HO2 | 56.8° | 179.7° |
| C2 | C3 | C4 | O3 | 121.7° | 119.9° |
| C2 | C3 | C4 | H3 | 119.4° | 119.9° |
| C2 | C3 | O3 | H3 | 119.4° | 120.2° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 59.7° | 57.0° |
| C2 | C3 | C4 | O4 | 177.0° | 176.9° |
| C2 | C3 | C4 | H4 | 58.8° | 63.0° |
| O2 | C2 | C3 | C4 | 176.7° | 176.9° |
| O2 | C2 | C3 | O3 | 60.9° | 63.3° |
| O2 | C2 | C3 | H3 | 58.1° | 56.9° |
| H2 | C2 | O2 | HO2 | 62.1° | 60.1° |
| H2 | C2 | C3 | C4 | 63.9° | 62.9° |
| H2 | C2 | C3 | O3 | 58.5° | 56.9° |
| H2 | C2 | C3 | H3 | 177.5° | 177.1° |
| C4 | C3 | O3 | H3 | 118.6° | 120.3° |
| C4 | C3 | O3 | HO3 | 58.0° | 179.6° |
| C3 | C4 | C5 | O4 | 122.5° | 119.9° |
| C3 | C4 | C5 | H4 | 119.3° | 119.9° |
| C3 | C4 | O4 | H4 | 119.3° | 120.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 179.4° | 177.6° |
| C3 | C4 | C5 | O5 | 57.2° | 57.6° |
| C3 | C4 | C5 | H5 | 62.3° | 62.4° |
| O3 | C3 | C4 | C5 | 178.5° | 176.8° |
| O3 | C3 | C4 | O4 | 55.3° | 63.3° |
| O3 | C3 | C4 | H4 | 63.0° | 56.9° |
| H3 | C3 | O3 | HO3 | 60.6° | 60.2° |
| H3 | C3 | C4 | C5 | 59.6° | 62.9° |
| H3 | C3 | C4 | O4 | 63.7° | 57.0° |
| H3 | C3 | C4 | H4 | 178.1° | 177.1° |
| C5 | C4 | O4 | H4 | 118.4° | 120.2° |
| C5 | C4 | O4 | HO4 | 57.7° | 179.7° |
| C4 | C5 | C6 | O5 | 123.9° | 119.9° |
| C4 | C5 | C6 | H5 | 116.5° | 120.0° |
| C4 | C5 | O5 | H5 | 116.8° | 120.0° |
| C4 | C5 | C6 | O6 | 148.1° | 175.0° |
| C4 | C5 | C6 | H6 | 28.1° | 55.0° |
| C4 | C5 | C6 | H6A | 91.9° | 65.0° |
| O4 | C4 | C5 | C6 | 56.9° | 62.5° |
| O4 | C4 | C5 | O5 | 179.7° | 177.5° |
| O4 | C4 | C5 | H5 | 60.2° | 57.5° |
| H4 | C4 | O4 | HO4 | 60.7° | 60.1° |
| H4 | C4 | C5 | C6 | 61.3° | 57.7° |
| H4 | C4 | C5 | O5 | 62.1° | 62.3° |
| H4 | C4 | C5 | H5 | 178.3° | 177.7° |
| C6 | C5 | O5 | H5 | 117.4° | 120.1° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | O6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 119.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 88.0° | 65.1° |
| O5 | C5 | C6 | H6 | 152.0° | 174.9° |
| O5 | C5 | C6 | H6A | 32.0° | 54.9° |
| H5 | C5 | C6 | O6 | 31.6° | 55.0° |
| H5 | C5 | C6 | H6 | 88.4° | 65.0° |
| H5 | C5 | C6 | H6A | 151.6° | 175.0° |
| O6 | C6 | H6 | H6A | 119.6° | 120.0° |
| H6 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H6A | C6 | O6 | HO6 | 60.0° | 60.0° |
| C8 | C7 | H7 | H7A | 118.1° | 120.0° |
| C7 | C8 | C9 | O7 | 74.4° | 55.0° |
| C7 | C8 | O8 | C9 | 122.2° | 120.1° |
| C7 | C8 | O8 | H8 | 118.4° | 120.0° |
| C7 | C8 | C9 | H8 | 118.8° | 120.0° |
| C7 | C8 | O8 | C26 | 68.8° | 90.0° |
| C7 | C8 | C9 | H9 | 45.6° | 64.9° |
| C7 | C8 | C9 | H9A | 165.6° | 175.0° |
| H7 | C7 | C8 | O8 | 68.5° | 55.0° |
| H7 | C7 | C8 | C9 | 55.9° | 175.0° |
| H7 | C7 | C8 | H8 | 175.7° | 65.0° |
| H7A | C7 | C8 | O8 | 51.4° | 175.0° |
| H7A | C7 | C8 | C9 | 175.9° | 65.0° |
| H7A | C7 | C8 | H8 | 64.3° | 54.9° |
| C10 | O7 | C9 | C8 | 158.4° | 180.0° |
| C10 | O7 | C9 | H9 | 81.5° | 60.0° |
| C10 | O7 | C9 | H9A | 38.4° | 60.0° |
| O7 | C10 | C11 | O10 | 178.8° | 180.0° |
| O7 | C10 | C11 | C12 | 150.1° | 180.0° |
| O7 | C10 | C11 | H11 | 30.1° | 60.0° |
| O7 | C10 | C11 | H11A | 89.9° | 60.0° |
| O7 | C9 | C8 | O8 | 51.0° | 65.0° |
| O7 | C9 | C8 | H9 | 120.0° | 120.0° |
| O7 | C9 | C8 | H9A | 120.0° | 120.0° |
| O7 | C9 | C8 | H8 | 166.8° | 175.0° |
| O7 | C9 | H9 | H9A | 118.5° | 120.0° |
| C9 | O7 | C10 | C11 | 129.1° | 180.0° |
| C9 | O7 | C10 | O10 | 52.1° | 0.0° |
| O8 | C8 | C9 | H8 | 115.9° | 120.0° |
| O8 | C8 | C9 | H9 | 171.0° | 175.0° |
| O8 | C8 | C9 | H9A | 69.0° | 54.9° |
| C8 | O8 | C26 | O9 | 11.7° | 0.0° |
| C8 | O8 | C26 | C27 | 167.7° | 180.0° |
| C9 | C8 | O8 | C26 | 169.1° | 150.0° |
| C8 | C9 | H9 | H9A | 118.5° | 120.1° |
| H8 | C8 | O8 | C26 | 49.6° | 30.1° |
| H8 | C8 | C9 | H9 | 73.2° | 55.0° |
| H8 | C8 | C9 | H9A | 46.8° | 65.0° |
| O8 | C26 | O9 | C27 | 179.4° | 180.0° |
| O8 | C26 | C27 | C28 | 66.6° | 180.0° |
| O8 | C26 | C27 | H27 | 53.4° | 60.0° |
| O8 | C26 | C27 | H27A | 173.4° | 60.0° |
| O9 | C26 | C27 | C28 | 113.9° | 0.0° |
| O9 | C26 | C27 | H27 | 126.0° | 120.0° |
| O9 | C26 | C27 | H27A | 6.1° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 119.4° | 120.1° |
| C10 | C11 | C12 | C13 | 167.3° | 180.0° |
| C10 | C11 | C12 | H12 | 47.3° | 60.0° |
| C10 | C11 | C12 | H12A | 72.7° | 60.0° |
| O10 | C10 | C11 | C12 | 28.7° | 0.0° |
| O10 | C10 | C11 | H11 | 148.8° | 120.0° |
| O10 | C10 | C11 | H11A | 91.2° | 120.0° |
| C12 | C11 | H11 | H11A | 119.4° | 119.9° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 119.2° | 120.0° |
| C11 | C12 | C13 | C14 | 157.5° | 180.0° |
| C11 | C12 | C13 | H13 | 82.5° | 60.0° |
| C11 | C12 | C13 | H13A | 37.5° | 60.0° |
| H11 | C11 | C12 | C13 | 72.7° | 60.0° |
| H11 | C11 | C12 | H12 | 167.3° | 180.0° |
| H11 | C11 | C12 | H12A | 47.3° | 60.0° |
| H11A | C11 | C12 | C13 | 47.3° | 60.0° |
| H11A | C11 | C12 | H12 | 72.7° | 60.0° |
| H11A | C11 | C12 | H12A | 167.3° | 180.0° |
| C13 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 119.1° | 120.0° |
| C12 | C13 | C14 | C15 | 65.7° | 180.0° |
| C12 | C13 | C14 | H14 | 174.4° | 60.0° |
| C12 | C13 | C14 | H14A | 54.4° | 60.0° |
| H12 | C12 | C13 | C14 | 37.5° | 60.0° |
| H12 | C12 | C13 | H13 | 157.5° | NaN° |
| H12 | C12 | C13 | H13A | 82.5° | 60.0° |
| H12A | C12 | C13 | C14 | 82.5° | 60.0° |
| H12A | C12 | C13 | H13 | 37.6° | 60.0° |
| H12A | C12 | C13 | H13A | 157.6° | 180.0° |
| C14 | C13 | H13 | H13A | 119.1° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 119.0° | 119.9° |
| C13 | C14 | C15 | C16 | 141.3° | 180.0° |
| C13 | C14 | C15 | H15 | 98.7° | 60.0° |
| C13 | C14 | C15 | H15A | 21.3° | 60.0° |
| H13 | C13 | C14 | C15 | 54.4° | 60.0° |
| H13 | C13 | C14 | H14 | 65.6° | 180.0° |
| H13 | C13 | C14 | H14A | 174.4° | 60.0° |
| H13A | C13 | C14 | C15 | 174.4° | 60.0° |
| H13A | C13 | C14 | H14 | 54.4° | 60.0° |
| H13A | C13 | C14 | H14A | 65.6° | 180.0° |
| C15 | C14 | H14 | H14A | 119.0° | 120.1° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.5° | 120.1° |
| C14 | C15 | C16 | C17 | 141.8° | 180.0° |
| C14 | C15 | C16 | H16 | 98.2° | 60.0° |
| C14 | C15 | C16 | H16A | 21.8° | 60.0° |
| H14 | C14 | C15 | C16 | 21.3° | 60.0° |
| H14 | C14 | C15 | H15 | 141.3° | 180.0° |
| H14 | C14 | C15 | H15A | 98.7° | 60.0° |
| H14A | C14 | C15 | C16 | 98.7° | 60.0° |
| H14A | C14 | C15 | H15 | 21.3° | 59.9° |
| H14A | C14 | C15 | H15A | 141.3° | 180.0° |
| C16 | C15 | H15 | H15A | 119.5° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 119.2° | 120.0° |
| C15 | C16 | C17 | C18 | 88.1° | 180.0° |
| C15 | C16 | C17 | H17 | 32.0° | 60.0° |
| C15 | C16 | C17 | H17A | 152.0° | 60.0° |
| H15 | C15 | C16 | C17 | 21.8° | 60.0° |
| H15 | C15 | C16 | H16 | 141.8° | 180.0° |
| H15 | C15 | C16 | H16A | 98.2° | 60.0° |
| H15A | C15 | C16 | C17 | 98.2° | 60.0° |
| H15A | C15 | C16 | H16 | 21.8° | 60.0° |
| H15A | C15 | C16 | H16A | 141.8° | 180.0° |
| C17 | C16 | H16 | H16A | 119.2° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 119.4° | 120.0° |
| C16 | C17 | C18 | C19 | 123.9° | 180.0° |
| C16 | C17 | C18 | H18 | 3.9° | 60.0° |
| C16 | C17 | C18 | H18A | 116.1° | 59.9° |
| H16 | C16 | C17 | C18 | 151.9° | 60.1° |
| H16 | C16 | C17 | H17 | 88.1° | NaN° |
| H16 | C16 | C17 | H17A | 31.9° | 60.0° |
| H16A | C16 | C17 | C18 | 31.9° | 59.9° |
| H16A | C16 | C17 | H17 | 151.9° | 60.0° |
| H16A | C16 | C17 | H17A | 88.0° | 180.0° |
| C18 | C17 | H17 | H17A | 119.3° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 119.5° | 120.0° |
| C17 | C18 | C19 | C20 | 173.3° | 180.0° |
| C17 | C18 | C19 | H19 | 53.3° | 60.1° |
| C17 | C18 | C19 | H19A | 66.7° | 60.0° |
| H17 | C17 | C18 | C19 | 116.1° | 60.1° |
| H17 | C17 | C18 | H18 | 123.9° | NaN° |
| H17 | C17 | C18 | H18A | 3.9° | 60.0° |
| H17A | C17 | C18 | C19 | 3.9° | 60.0° |
| H17A | C17 | C18 | H18 | 116.1° | 60.0° |
| H17A | C17 | C18 | H18A | 123.9° | 180.0° |
| C19 | C18 | H18 | H18A | 119.6° | 120.1° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.1° |
| C18 | C19 | H19 | H19A | 119.1° | 120.1° |
| C18 | C19 | C20 | C21 | 73.7° | 179.9° |
| C18 | C19 | C20 | H20 | 166.3° | 60.0° |
| C18 | C19 | C20 | H20A | 46.3° | 60.0° |
| H18 | C18 | C19 | C20 | 66.7° | 60.0° |
| H18 | C18 | C19 | H19 | 173.3° | 180.0° |
| H18 | C18 | C19 | H19A | 53.3° | 60.0° |
| H18A | C18 | C19 | C20 | 53.3° | 60.0° |
| H18A | C18 | C19 | H19 | 66.6° | 60.0° |
| H18A | C18 | C19 | H19A | 173.3° | 180.0° |
| C20 | C19 | H19 | H19A | 119.1° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 119.1° | 120.0° |
| C19 | C20 | C21 | C22 | 174.8° | 180.0° |
| C19 | C20 | C21 | H21 | 54.8° | 59.9° |
| C19 | C20 | C21 | H21A | 65.2° | 60.0° |
| H19 | C19 | C20 | C21 | 46.3° | 60.0° |
| H19 | C19 | C20 | H20 | 73.7° | 180.0° |
| H19 | C19 | C20 | H20A | 166.3° | 60.0° |
| H19A | C19 | C20 | C21 | 166.3° | 60.0° |
| H19A | C19 | C20 | H20 | 46.3° | 60.0° |
| H19A | C19 | C20 | H20A | 73.7° | 180.0° |
| C21 | C20 | H20 | H20A | 119.1° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.1° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 119.5° | 120.0° |
| C20 | C21 | C22 | C23 | 171.9° | 180.0° |
| C20 | C21 | C22 | H22 | 51.9° | 60.0° |
| C20 | C21 | C22 | H22A | 68.1° | 60.0° |
| H20 | C20 | C21 | C22 | 65.2° | 60.0° |
| H20 | C20 | C21 | H21 | 174.8° | 179.9° |
| H20 | C20 | C21 | H21A | 54.8° | 60.0° |
| H20A | C20 | C21 | C22 | 54.8° | 60.0° |
| H20A | C20 | C21 | H21 | 65.2° | 60.1° |
| H20A | C20 | C21 | H21A | 174.8° | 180.0° |
| C22 | C21 | H21 | H21A | 119.5° | 120.0° |
| C21 | C22 | C23 | H22 | 120.0° | 120.0° |
| C21 | C22 | C23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 118.9° | 120.0° |
| C21 | C22 | C23 | C24 | 156.2° | 180.0° |
| C21 | C22 | C23 | H23 | 83.8° | 60.0° |
| C21 | C22 | C23 | H23A | 36.2° | 60.0° |
| H21 | C21 | C22 | C23 | 68.1° | 60.0° |
| H21 | C21 | C22 | H22 | 171.9° | 180.0° |
| H21 | C21 | C22 | H22A | 51.9° | 60.0° |
| H21A | C21 | C22 | C23 | 51.9° | 60.0° |
| H21A | C21 | C22 | H22 | 68.1° | 60.0° |
| H21A | C21 | C22 | H22A | 171.9° | 180.0° |
| C23 | C22 | H22 | H22A | 118.9° | 120.0° |
| C22 | C23 | C24 | H23 | 120.0° | 120.0° |
| C22 | C23 | C24 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23A | 119.2° | 120.0° |
| C22 | C23 | C24 | C25 | 150.1° | 180.0° |
| C22 | C23 | C24 | H24 | 30.1° | 60.0° |
| C22 | C23 | C24 | H24A | 89.9° | 60.0° |
| H22 | C22 | C23 | C24 | 36.2° | 60.0° |
| H22 | C22 | C23 | H23 | 156.2° | 180.0° |
| H22 | C22 | C23 | H23A | 83.8° | 60.0° |
| H22A | C22 | C23 | C24 | 83.8° | 60.0° |
| H22A | C22 | C23 | H23 | 36.2° | 60.0° |
| H22A | C22 | C23 | H23A | 156.2° | 180.0° |
| C24 | C23 | H23 | H23A | 119.2° | 120.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24A | 118.9° | 120.0° |
| C23 | C24 | C25 | H25 | 180.0° | 60.0° |
| C23 | C24 | C25 | H25A | 60.0° | 60.0° |
| C23 | C24 | C25 | H25B | 60.0° | 179.9° |
| H23 | C23 | C24 | C25 | 89.9° | 60.0° |
| H23 | C23 | C24 | H24 | 150.1° | 180.0° |
| H23 | C23 | C24 | H24A | 30.1° | 60.0° |
| H23A | C23 | C24 | C25 | 30.1° | 60.0° |
| H23A | C23 | C24 | H24 | 89.9° | 60.0° |
| H23A | C23 | C24 | H24A | 150.1° | 180.0° |
| C25 | C24 | H24 | H24A | 118.9° | 120.0° |
| C24 | C25 | H25 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25B | 120.0° | 120.0° |
| C24 | C25 | H25A | H25B | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 60.0° | 180.0° |
| H24 | C24 | C25 | H25A | 180.0° | 60.0° |
| H24 | C24 | C25 | H25B | 60.0° | 59.9° |
| H24A | C24 | C25 | H25 | 60.0° | 60.0° |
| H24A | C24 | C25 | H25A | 60.0° | 180.0° |
| H24A | C24 | C25 | H25B | 180.0° | 60.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| C26 | C27 | C28 | H27 | 120.0° | 120.0° |
| C26 | C27 | C28 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27A | 119.1° | 120.0° |
| C26 | C27 | C28 | C29 | 93.4° | 180.0° |
| C26 | C27 | C28 | H28 | 146.6° | 60.0° |
| C26 | C27 | C28 | H28A | 26.6° | 60.0° |
| C28 | C27 | H27 | H27A | 119.1° | 120.0° |
| C27 | C28 | C29 | H28 | 120.0° | 120.0° |
| C27 | C28 | C29 | H28A | 120.0° | 120.0° |
| C27 | C28 | H28 | H28A | 119.2° | 119.9° |
| C27 | C28 | C29 | C30 | 179.7° | 180.0° |
| C27 | C28 | C29 | H29 | 59.7° | 59.9° |
| C27 | C28 | C29 | H29A | 60.3° | 60.0° |
| H27 | C27 | C28 | C29 | 26.6° | 59.9° |
| H27 | C27 | C28 | H28 | 93.4° | 180.0° |
| H27 | C27 | C28 | H28A | 146.6° | 60.0° |
| H27A | C27 | C28 | C29 | 146.6° | 60.0° |
| H27A | C27 | C28 | H28 | 26.6° | 60.0° |
| H27A | C27 | C28 | H28A | 93.4° | 180.0° |
| C29 | C28 | H28 | H28A | 119.2° | 120.0° |
| C28 | C29 | C30 | H29 | 120.0° | 120.1° |
| C28 | C29 | C30 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29A | 119.4° | 120.0° |
| C28 | C29 | C30 | C31 | 179.7° | 180.0° |
| C28 | C29 | C30 | H30 | 60.4° | 60.0° |
| C28 | C29 | C30 | H30A | 59.7° | 60.0° |
| H28 | C28 | C29 | C30 | 60.3° | 60.0° |
| H28 | C28 | C29 | H29 | 179.7° | 180.0° |
| H28 | C28 | C29 | H29A | 59.7° | 60.0° |
| H28A | C28 | C29 | C30 | 59.7° | 60.0° |
| H28A | C28 | C29 | H29 | 60.3° | 60.0° |
| H28A | C28 | C29 | H29A | 179.7° | 180.0° |
| C30 | C29 | H29 | H29A | 119.5° | 120.0° |
| C29 | C30 | C31 | H30 | 120.0° | 120.0° |
| C29 | C30 | C31 | H30A | 120.0° | 119.9° |
| C29 | C30 | H30 | H30A | 118.2° | 119.9° |
| C29 | C30 | C31 | C32 | 170.6° | 180.0° |
| C29 | C30 | C31 | H31 | 69.4° | 60.0° |
| C29 | C30 | C31 | H31A | 50.6° | 60.1° |
| H29 | C29 | C30 | C31 | 59.7° | 59.9° |
| H29 | C29 | C30 | H30 | 179.7° | 180.0° |
| H29 | C29 | C30 | H30A | 60.3° | 60.0° |
| H29A | C29 | C30 | C31 | 60.3° | 60.0° |
| H29A | C29 | C30 | H30 | 59.6° | 60.0° |
| H29A | C29 | C30 | H30A | 179.7° | 180.0° |
| C31 | C30 | H30 | H30A | 118.2° | 120.0° |
| C30 | C31 | C32 | H31 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31A | 120.0° | 119.9° |
| C30 | C31 | H31 | H31A | 119.3° | 119.9° |
| C30 | C31 | C32 | C33 | 88.8° | 180.0° |
| C30 | C31 | C32 | H32 | 31.3° | 60.0° |
| C30 | C31 | C32 | H32A | 151.2° | 60.0° |
| H30 | C30 | C31 | C32 | 50.6° | 59.9° |
| H30 | C30 | C31 | H31 | 170.6° | 180.0° |
| H30 | C30 | C31 | H31A | 69.4° | 60.0° |
| H30A | C30 | C31 | C32 | 69.4° | 60.1° |
| H30A | C30 | C31 | H31 | 50.6° | 60.0° |
| H30A | C30 | C31 | H31A | 170.6° | 180.0° |
| C32 | C31 | H31 | H31A | 119.2° | 120.0° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 120.0° | 119.9° |
| C31 | C32 | H32 | H32A | 119.1° | 120.0° |
| C31 | C32 | C33 | C34 | 160.3° | 180.0° |
| C31 | C32 | C33 | H33 | 79.7° | 60.0° |
| C31 | C32 | C33 | H33A | 40.2° | 60.1° |
| H31 | C31 | C32 | C33 | 151.2° | 60.0° |
| H31 | C31 | C32 | H32 | 88.7° | 180.0° |
| H31 | C31 | C32 | H32A | 31.2° | 60.0° |
| H31A | C31 | C32 | C33 | 31.2° | 60.1° |
| H31A | C31 | C32 | H32 | 151.3° | 59.9° |
| H31A | C31 | C32 | H32A | 88.8° | 179.9° |
| C33 | C32 | H32 | H32A | 119.1° | 120.0° |
| C32 | C33 | C34 | H33 | 120.0° | 120.1° |
| C32 | C33 | C34 | H33A | 120.0° | 120.0° |
| C32 | C33 | H33 | H33A | 118.1° | 120.1° |
| C32 | C33 | C34 | C35 | 166.3° | 180.0° |
| C32 | C33 | C34 | H34 | 46.3° | 59.9° |
| C32 | C33 | C34 | H34A | 73.7° | 60.0° |
| H32 | C32 | C33 | C34 | 40.3° | 60.0° |
| H32 | C32 | C33 | H33 | 160.2° | 180.0° |
| H32 | C32 | C33 | H33A | 79.8° | 60.0° |
| H32A | C32 | C33 | C34 | 79.7° | 60.1° |
| H32A | C32 | C33 | H33 | 40.3° | 59.9° |
| H32A | C32 | C33 | H33A | 160.3° | NaN° |
| C34 | C33 | H33 | H33A | 118.2° | 119.9° |
| C33 | C34 | C35 | H34 | 120.0° | 120.0° |
| C33 | C34 | C35 | H34A | 120.0° | 119.9° |
| C33 | C34 | H34 | H34A | 119.2° | 119.9° |
| C33 | C34 | C35 | C36 | 150.6° | 180.0° |
| C33 | C34 | C35 | H35 | 30.6° | 60.0° |
| C33 | C34 | C35 | H35A | 89.4° | 60.1° |
| H33 | C33 | C34 | C35 | 73.7° | 60.0° |
| H33 | C33 | C34 | H34 | 166.3° | 180.0° |
| H33 | C33 | C34 | H34A | 46.3° | 60.0° |
| H33A | C33 | C34 | C35 | 46.3° | 60.0° |
| H33A | C33 | C34 | H34 | 73.7° | 60.0° |
| H33A | C33 | C34 | H34A | 166.3° | 180.0° |
| C35 | C34 | H34 | H34A | 119.2° | 120.0° |
| C34 | C35 | C36 | H35 | 120.0° | 120.0° |
| C34 | C35 | C36 | H35A | 120.0° | 120.0° |
| C34 | C35 | H35 | H35A | 118.0° | 120.0° |
| C34 | C35 | C36 | C37 | 136.9° | 127.6° |
| C34 | C35 | C36 | H36 | 43.1° | 52.4° |
| H34 | C34 | C35 | C36 | 89.4° | 60.0° |
| H34 | C34 | C35 | H35 | 150.6° | 180.0° |
| H34 | C34 | C35 | H35A | 30.6° | 60.0° |
| H34A | C34 | C35 | C36 | 30.6° | 60.0° |
| H34A | C34 | C35 | H35 | 89.4° | 60.0° |
| H34A | C34 | C35 | H35A | 150.6° | 180.0° |
| C36 | C35 | H35 | H35A | 118.0° | 120.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 3.7° | 7.6° |
| C35 | C36 | C37 | H37 | 176.3° | 172.5° |
| H35 | C35 | C36 | C37 | 103.1° | 7.6° |
| H35 | C35 | C36 | H36 | 76.9° | 172.4° |
| H35A | C35 | C36 | C37 | 16.9° | 112.4° |
| H35A | C35 | C36 | H36 | 163.1° | 67.6° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 163.5° | 126.3° |
| C36 | C37 | C38 | H38 | 76.5° | 113.6° |
| C36 | C37 | C38 | H38A | 43.5° | 6.3° |
| H36 | C36 | C37 | C38 | 176.4° | 172.4° |
| H36 | C36 | C37 | H37 | 3.6° | 7.5° |
| C37 | C38 | C39 | H38 | 120.0° | 120.0° |
| C37 | C38 | C39 | H38A | 120.0° | 120.0° |
| C37 | C38 | H38 | H38A | 118.7° | 119.9° |
| C37 | C38 | C39 | C40 | 130.8° | 180.0° |
| C37 | C38 | C39 | H39 | 10.8° | 60.0° |
| C37 | C38 | C39 | H39A | 109.2° | 60.0° |
| H37 | C37 | C38 | C39 | 16.5° | 53.6° |
| H37 | C37 | C38 | H38 | 103.5° | 66.4° |
| H37 | C37 | C38 | H38A | 136.5° | 173.6° |
| C39 | C38 | H38 | H38A | 118.7° | 120.0° |
| C38 | C39 | C40 | H39 | 120.0° | 120.0° |
| C38 | C39 | C40 | H39A | 120.0° | 120.0° |
| C38 | C39 | H39 | H39A | 118.5° | 120.0° |
| C38 | C39 | C40 | C41 | 124.0° | 180.0° |
| C38 | C39 | C40 | H40 | 116.0° | 60.0° |
| C38 | C39 | C40 | H40A | 4.0° | 60.0° |
| H38 | C38 | C39 | C40 | 109.2° | 60.0° |
| H38 | C38 | C39 | H39 | 130.8° | 180.0° |
| H38 | C38 | C39 | H39A | 10.8° | 60.1° |
| H38A | C38 | C39 | C40 | 10.8° | 60.0° |
| H38A | C38 | C39 | H39 | 109.2° | 60.0° |
| H38A | C38 | C39 | H39A | 130.8° | 179.9° |
| C40 | C39 | H39 | H39A | 118.4° | 120.0° |
| C39 | C40 | C41 | H40 | 120.0° | 120.0° |
| C39 | C40 | C41 | H40A | 120.0° | 120.0° |
| C39 | C40 | H40 | H40A | 119.2° | 120.0° |
| C39 | C40 | C41 | C42 | 156.9° | 180.0° |
| C39 | C40 | C41 | H41 | 36.9° | 60.0° |
| C39 | C40 | C41 | H41A | 83.1° | 60.0° |
| H39 | C39 | C40 | C41 | 4.0° | 60.0° |
| H39 | C39 | C40 | H40 | 124.0° | 179.9° |
| H39 | C39 | C40 | H40A | 116.0° | 59.9° |
| H39A | C39 | C40 | C41 | 116.0° | 60.0° |
| H39A | C39 | C40 | H40 | 4.0° | 60.0° |
| H39A | C39 | C40 | H40A | 124.0° | 180.0° |
| C41 | C40 | H40 | H40A | 119.1° | 119.9° |
| C40 | C41 | C42 | H41 | 120.0° | 120.0° |
| C40 | C41 | C42 | H41A | 120.0° | 120.0° |
| C40 | C41 | H41 | H41A | 118.1° | 120.0° |
| C40 | C41 | C42 | C43 | 156.0° | 180.0° |
| C40 | C41 | C42 | H42 | 84.0° | 60.0° |
| C40 | C41 | C42 | H42A | 36.0° | 60.0° |
| H40 | C40 | C41 | C42 | 83.1° | 60.0° |
| H40 | C40 | C41 | H41 | 156.9° | 180.0° |
| H40 | C40 | C41 | H41A | 36.9° | 60.0° |
| H40A | C40 | C41 | C42 | 36.9° | 60.0° |
| H40A | C40 | C41 | H41 | 83.1° | 60.0° |
| H40A | C40 | C41 | H41A | 156.9° | 180.0° |
| C42 | C41 | H41 | H41A | 118.1° | 119.9° |
| C41 | C42 | C43 | H42 | 120.0° | 120.0° |
| C41 | C42 | C43 | H42A | 120.0° | 120.0° |
| C41 | C42 | H42 | H42A | 118.9° | 119.9° |
| C41 | C42 | C43 | H43 | 180.0° | 180.0° |
| C41 | C42 | C43 | H43A | 60.0° | 60.0° |
| C41 | C42 | C43 | H43B | 60.0° | 60.0° |
| H41 | C41 | C42 | C43 | 36.0° | 60.0° |
| H41 | C41 | C42 | H42 | 156.1° | 180.0° |
| H41 | C41 | C42 | H42A | 84.0° | 60.1° |
| H41A | C41 | C42 | C43 | 84.0° | 60.0° |
| H41A | C41 | C42 | H42 | 36.0° | 60.0° |
| H41A | C41 | C42 | H42A | 156.0° | 180.0° |
| C43 | C42 | H42 | H42A | 119.0° | 120.0° |
| C42 | C43 | H43 | H43A | 120.0° | 120.0° |
| C42 | C43 | H43 | H43B | 120.0° | 120.0° |
| C42 | C43 | H43A | H43B | 120.0° | 119.9° |
| H42 | C42 | C43 | H43 | 60.0° | 60.0° |
| H42 | C42 | C43 | H43A | 180.0° | 180.0° |
| H42 | C42 | C43 | H43B | 60.0° | 60.0° |
| H42A | C42 | C43 | H43 | 60.0° | 60.0° |
| H42A | C42 | C43 | H43A | 60.0° | 60.1° |
| H42A | C42 | C43 | H43B | 180.0° | 180.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
