A86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C38 | sing | 1.51Å | 1.50Å | |
| C38 | O5 | doub | 1.21Å | 1.22Å | |
| C38 | O4 | sing | 1.34Å | 1.46Å | |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.54Å | 1.52Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| O4 | C34 | sing | 1.45Å | 1.43Å | |
| C36 | O3 | sing | 1.43Å | 1.43Å | |
| C36 | C31 | sing | 1.51Å | 1.52Å | |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | C30 | doub | 1.31Å | 1.26Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| C30 | C29 | doub | 1.31Å | 1.26Å | |
| C27 | C29 | sing | 1.34Å | 1.48Å | |
| C27 | C26 | doub | 1.41Å | 1.34Å | |
| C32 | C40 | sing | 1.53Å | 1.53Å | |
| C32 | C41 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.36Å | 1.46Å | |
| C25 | C24 | doub | 1.40Å | 1.33Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C24 | C1 | sing | 1.38Å | 1.47Å | |
| C1 | C2 | doub | 1.39Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.47Å | |
| C3 | C4 | doub | 1.39Å | 1.33Å | |
| C4 | C5 | sing | 1.39Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.35Å | |
| O1 | C20 | sing | 1.42Å | 1.44Å | |
| O1 | C15 | sing | 1.44Å | 1.44Å | |
| C6 | C8 | sing | 1.39Å | 1.48Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.38Å | 1.33Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.39Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.35Å | |
| C20 | C15 | sing | 1.52Å | 1.53Å | |
| C20 | C19 | sing | 1.52Å | 1.51Å | |
| C22 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.40Å | 1.47Å | |
| C13 | O | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C23 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | O2 | sing | 1.43Å | 1.42Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.08Å | 1.08Å | |
| C3 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C39 | H41 | sing | 1.09Å | 1.10Å | |
| C39 | H42 | sing | 1.09Å | 1.10Å | |
| C39 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H44 | sing | 1.08Å | 1.08Å | |
| C40 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| C41 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C7 | H52 | sing | 1.09Å | 1.10Å | |
| C7 | H53 | sing | 1.09Å | 1.10Å | |
| C7 | H54 | sing | 1.09Å | 1.10Å | |
| C8 | H55 | sing | 1.08Å | 1.08Å | |
| C9 | H56 | sing | 1.08Å | 1.08Å | |
| O2 | H57 | sing | 0.97Å | 0.95Å | |
| O3 | H58 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | C38 | O5 | 121.9° | 120.0° |
| C39 | C38 | O4 | 120.2° | 120.0° |
| C38 | C39 | H41 | 109.5° | 109.5° |
| C38 | C39 | H42 | 109.4° | 109.5° |
| C38 | C39 | H43 | 109.5° | 109.5° |
| O5 | C38 | O4 | 117.9° | 120.0° |
| C38 | O4 | C34 | 113.1° | 117.0° |
| C37 | C36 | C35 | 109.9° | 109.6° |
| C37 | C36 | O3 | 107.8° | 109.6° |
| C37 | C36 | C31 | 110.0° | 109.7° |
| C36 | C37 | H38 | 109.5° | 109.5° |
| C36 | C37 | H39 | 109.5° | 109.5° |
| C36 | C37 | H40 | 109.5° | 109.5° |
| C36 | C35 | C34 | 113.1° | 109.3° |
| C35 | C36 | O3 | 107.7° | 109.7° |
| C35 | C36 | C31 | 112.7° | 108.3° |
| C36 | C35 | H36 | 108.5° | 109.5° |
| C36 | C35 | H37 | 108.6° | 109.5° |
| C35 | C34 | O4 | 111.8° | 109.4° |
| C35 | C34 | C33 | 107.5° | 109.8° |
| C35 | C34 | H35 | 108.4° | 109.4° |
| C34 | C35 | H36 | 108.6° | 109.7° |
| C34 | C35 | H37 | 108.5° | 109.4° |
| O4 | C34 | C33 | 111.0° | 109.4° |
| O4 | C34 | H35 | 109.6° | 109.4° |
| O3 | C36 | C31 | 108.5° | 110.0° |
| C36 | O3 | H58 | 109.5° | 114.0° |
| C36 | C31 | C30 | 118.5° | 120.9° |
| C36 | C31 | C32 | 124.9° | 118.3° |
| C34 | C33 | C32 | 113.2° | 109.4° |
| C34 | C33 | H33 | 108.5° | 109.4° |
| C34 | C33 | H34 | 108.5° | 109.5° |
| C33 | C34 | H35 | 108.5° | 109.4° |
| C30 | C31 | C32 | 116.6° | 120.9° |
| C31 | C30 | C29 | 177.4° | 180.0° |
| C31 | C32 | C33 | 113.2° | 108.6° |
| C31 | C32 | C40 | 108.2° | 109.6° |
| C31 | C32 | C41 | 107.7° | 109.6° |
| C33 | C32 | C40 | 110.1° | 109.6° |
| C33 | C32 | C41 | 109.0° | 109.8° |
| C32 | C33 | H33 | 108.5° | 109.5° |
| C32 | C33 | H34 | 108.5° | 109.5° |
| C28 | C27 | C29 | 120.8° | 120.0° |
| C28 | C27 | C26 | 121.4° | 120.0° |
| C27 | C28 | H28 | 109.5° | 109.5° |
| C27 | C28 | H29 | 109.5° | 109.5° |
| C27 | C28 | H30 | 109.5° | 109.5° |
| C30 | C29 | C27 | 123.4° | 120.0° |
| C30 | C29 | H31 | 118.3° | 120.0° |
| C29 | C27 | C26 | 117.8° | 120.0° |
| C27 | C29 | H31 | 118.3° | 120.0° |
| C27 | C26 | C25 | 123.6° | 120.0° |
| C27 | C26 | H27 | 118.2° | 119.9° |
| C40 | C32 | C41 | 108.4° | 109.6° |
| C32 | C40 | H45 | 109.5° | 109.5° |
| C32 | C40 | H46 | 109.5° | 109.5° |
| C32 | C40 | H47 | 109.5° | 109.5° |
| C32 | C41 | H48 | 109.5° | 109.5° |
| C32 | C41 | H49 | 109.4° | 109.5° |
| C32 | C41 | H50 | 109.5° | 109.5° |
| C26 | C25 | C24 | 116.7° | 120.0° |
| C26 | C25 | H26 | 121.6° | 120.0° |
| C25 | C26 | H27 | 118.2° | 120.0° |
| C25 | C24 | C1 | 121.7° | 120.0° |
| C25 | C24 | H25 | 119.2° | 120.0° |
| C24 | C25 | H26 | 121.6° | 120.0° |
| C | C1 | C24 | 119.1° | 120.0° |
| C | C1 | C2 | 121.5° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.4° |
| C24 | C1 | C2 | 119.4° | 120.0° |
| C1 | C24 | H25 | 119.2° | 120.0° |
| C1 | C2 | C3 | 122.0° | 120.0° |
| C1 | C2 | H15 | 119.0° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H15 | 119.0° | 120.0° |
| C2 | C3 | H32 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H32 | 119.7° | 120.1° |
| C3 | C4 | H44 | 120.1° | 120.1° |
| C4 | C5 | C6 | 123.3° | 120.0° |
| C5 | C4 | H44 | 120.1° | 120.0° |
| C4 | C5 | H51 | 118.3° | 120.0° |
| C5 | C6 | C8 | 118.4° | 120.0° |
| C5 | C6 | C7 | 121.2° | 120.0° |
| C6 | C5 | H51 | 118.4° | 120.0° |
| C20 | O1 | C15 | 64.3° | 64.3° |
| O1 | C20 | C21 | 111.3° | 115.8° |
| O1 | C20 | C15 | 57.9° | 58.3° |
| O1 | C20 | C19 | 108.7° | 120.2° |
| O1 | C15 | C14 | 104.5° | 117.5° |
| O1 | C15 | C20 | 57.9° | 57.3° |
| O1 | C15 | C16 | 108.8° | 115.9° |
| C8 | C6 | C7 | 120.4° | 120.0° |
| C6 | C8 | C9 | 124.3° | 120.0° |
| C6 | C8 | H55 | 117.8° | 120.0° |
| C6 | C7 | H52 | 109.5° | 109.5° |
| C6 | C7 | H53 | 109.5° | 109.5° |
| C6 | C7 | H54 | 109.4° | 109.5° |
| C8 | C9 | C10 | 119.0° | 120.0° |
| C9 | C8 | H55 | 117.9° | 120.0° |
| C8 | C9 | H56 | 120.5° | 120.0° |
| C15 | C14 | C13 | 108.4° | 109.4° |
| C14 | C15 | C20 | 112.2° | 117.5° |
| C14 | C15 | C16 | 128.5° | 115.5° |
| C15 | C14 | H8 | 109.7° | 109.5° |
| C15 | C14 | H9 | 109.7° | 109.5° |
| C14 | C13 | C11 | 122.1° | 120.0° |
| C14 | C13 | O | 118.2° | 120.0° |
| C13 | C14 | H8 | 109.7° | 109.5° |
| C13 | C14 | H9 | 109.7° | 109.5° |
| C21 | C20 | C15 | 127.7° | 116.3° |
| C21 | C20 | C19 | 111.5° | 114.8° |
| C20 | C21 | H16 | 109.5° | 109.4° |
| C20 | C21 | H17 | 109.4° | 109.5° |
| C20 | C21 | H18 | 109.5° | 109.5° |
| C9 | C10 | C11 | 121.6° | 120.0° |
| C9 | C10 | H4 | 119.2° | 120.0° |
| C10 | C9 | H56 | 120.5° | 120.0° |
| C10 | C11 | C13 | 121.4° | 120.1° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H4 | 119.2° | 119.9° |
| C15 | C20 | C19 | 120.5° | 119.9° |
| C20 | C15 | C16 | 118.7° | 120.6° |
| C20 | C19 | C18 | 112.8° | 110.5° |
| C20 | C19 | H13 | 108.6° | 109.3° |
| C20 | C19 | H14 | 108.6° | 109.2° |
| C22 | C16 | C15 | 108.6° | 109.3° |
| C22 | C16 | C23 | 108.4° | 109.4° |
| C22 | C16 | C17 | 109.1° | 109.3° |
| C16 | C22 | H19 | 109.5° | 109.5° |
| C16 | C22 | H20 | 109.5° | 109.4° |
| C16 | C22 | H21 | 109.5° | 109.5° |
| C15 | C16 | C23 | 110.5° | 109.4° |
| C15 | C16 | C17 | 114.1° | 110.1° |
| C11 | C13 | O | 119.7° | 120.0° |
| C13 | C11 | C12 | 118.2° | 120.0° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C19 | C18 | C17 | 109.9° | 108.7° |
| C19 | C18 | O2 | 106.2° | 109.6° |
| C19 | C18 | H12 | 110.8° | 109.7° |
| C18 | C19 | H13 | 108.6° | 109.3° |
| C18 | C19 | H14 | 108.6° | 109.3° |
| C23 | C16 | C17 | 106.0° | 109.4° |
| C16 | C23 | H22 | 109.5° | 109.5° |
| C16 | C23 | H23 | 109.5° | 109.5° |
| C16 | C23 | H24 | 109.5° | 109.5° |
| C16 | C17 | C18 | 113.6° | 108.6° |
| C16 | C17 | H10 | 108.4° | 109.6° |
| C16 | C17 | H11 | 108.4° | 109.6° |
| C17 | C18 | O2 | 106.7° | 109.6° |
| C18 | C17 | H10 | 108.5° | 109.6° |
| C18 | C17 | H11 | 108.4° | 109.8° |
| C17 | C18 | H12 | 110.9° | 109.6° |
| O2 | C18 | H12 | 112.2° | 109.6° |
| C18 | O2 | H57 | 109.5° | 114.0° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.4° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.6° |
| H13 | C19 | H14 | 109.5° | 109.3° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H18 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.4° |
| H19 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.4° | 109.5° |
| H22 | C23 | H23 | 109.4° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H28 | C28 | H29 | 109.5° | 109.5° |
| H28 | C28 | H30 | 109.5° | 109.4° |
| H29 | C28 | H30 | 109.5° | 109.4° |
| H33 | C33 | H34 | 109.5° | 109.5° |
| H36 | C35 | H37 | 109.5° | 109.4° |
| H38 | C37 | H39 | 109.5° | 109.4° |
| H38 | C37 | H40 | 109.5° | 109.4° |
| H39 | C37 | H40 | 109.5° | 109.5° |
| H41 | C39 | H42 | 109.5° | 109.5° |
| H41 | C39 | H43 | 109.5° | 109.5° |
| H42 | C39 | H43 | 109.5° | 109.5° |
| H45 | C40 | H46 | 109.4° | 109.5° |
| H45 | C40 | H47 | 109.4° | 109.5° |
| H46 | C40 | H47 | 109.5° | 109.4° |
| H48 | C41 | H49 | 109.5° | 109.5° |
| H48 | C41 | H50 | 109.5° | 109.4° |
| H49 | C41 | H50 | 109.4° | 109.5° |
| H52 | C7 | H53 | 109.5° | 109.5° |
| H52 | C7 | H54 | 109.5° | 109.4° |
| H53 | C7 | H54 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | C38 | O5 | O4 | 179.6° | 180.0° |
| C39 | C38 | O4 | C34 | 23.8° | 180.0° |
| C38 | C39 | H41 | H42 | 120.0° | 120.0° |
| C38 | C39 | H41 | H43 | 120.0° | 120.0° |
| C38 | C39 | H42 | H43 | 120.0° | 120.0° |
| O5 | C38 | O4 | C34 | 156.6° | 0.0° |
| O5 | C38 | C39 | H41 | 0.0° | 90.0° |
| O5 | C38 | C39 | H42 | 120.0° | 150.0° |
| O5 | C38 | C39 | H43 | 120.0° | 30.0° |
| C38 | O4 | C34 | C35 | 119.2° | 89.7° |
| C38 | O4 | C34 | C33 | 120.8° | 150.0° |
| C38 | O4 | C34 | H35 | 1.0° | 30.2° |
| O4 | C38 | C39 | H41 | 179.6° | 90.0° |
| O4 | C38 | C39 | H42 | 60.4° | 30.0° |
| O4 | C38 | C39 | H43 | 59.6° | 150.0° |
| C37 | C36 | C35 | O3 | 117.2° | 120.4° |
| C37 | C36 | C35 | C31 | 123.1° | 119.6° |
| C37 | C36 | C35 | C34 | 91.4° | 174.5° |
| C37 | C36 | O3 | C31 | 119.1° | 120.6° |
| C37 | C36 | C31 | C30 | 56.2° | 9.0° |
| C37 | C36 | C31 | C32 | 125.7° | 171.3° |
| C37 | C36 | C35 | H36 | 148.1° | 54.3° |
| C37 | C36 | C35 | H37 | 29.2° | 65.7° |
| C36 | C37 | H38 | H39 | 120.0° | 120.0° |
| C36 | C37 | H38 | H40 | 120.0° | 120.0° |
| C36 | C37 | H39 | H40 | 120.0° | 120.1° |
| C37 | C36 | O3 | H58 | 180.0° | 60.4° |
| C36 | C35 | C34 | H36 | 120.6° | 120.1° |
| C36 | C35 | C34 | H37 | 120.5° | 119.9° |
| C36 | C35 | C34 | O4 | 57.4° | 176.2° |
| C35 | C36 | O3 | C31 | 122.3° | 119.0° |
| C36 | C35 | C34 | C33 | 64.7° | 63.7° |
| C35 | C36 | C31 | C30 | 179.3° | 128.6° |
| C35 | C36 | C31 | C32 | 2.7° | 51.7° |
| C36 | C35 | C34 | H35 | 178.3° | 56.3° |
| C36 | C35 | H36 | H37 | 118.3° | 120.0° |
| C35 | C36 | C37 | H38 | 180.0° | 60.0° |
| C35 | C36 | C37 | H39 | 60.0° | 180.0° |
| C35 | C36 | C37 | H40 | 60.0° | 60.0° |
| C35 | C36 | O3 | H58 | 61.4° | 60.0° |
| C35 | C34 | O4 | C33 | 120.0° | 120.3° |
| C35 | C34 | O4 | H35 | 120.2° | 119.8° |
| C34 | C35 | C36 | O3 | 151.4° | 65.1° |
| C34 | C35 | C36 | C31 | 31.8° | 54.9° |
| C35 | C34 | C33 | H35 | 117.0° | 120.1° |
| C35 | C34 | C33 | C32 | 63.4° | 63.5° |
| C35 | C34 | C33 | H33 | 57.1° | 56.4° |
| C35 | C34 | C33 | H34 | 176.0° | 176.4° |
| C34 | C35 | H36 | H37 | 118.3° | 120.0° |
| O4 | C34 | C33 | H35 | 120.5° | 119.9° |
| O4 | C34 | C33 | C32 | 59.0° | 176.4° |
| O4 | C34 | C33 | H33 | 179.6° | 63.7° |
| O4 | C34 | C33 | H34 | 61.5° | 56.4° |
| O4 | C34 | C35 | H36 | 177.9° | 63.7° |
| O4 | C34 | C35 | H37 | 63.1° | 56.3° |
| O3 | C36 | C31 | C30 | 61.5° | 111.6° |
| O3 | C36 | C31 | C32 | 116.5° | 68.1° |
| O3 | C36 | C35 | H36 | 30.8° | 174.6° |
| O3 | C36 | C35 | H37 | 88.1° | 54.7° |
| O3 | C36 | C37 | H38 | 62.8° | 60.4° |
| O3 | C36 | C37 | H39 | 177.2° | 59.6° |
| O3 | C36 | C37 | H40 | 57.2° | 179.6° |
| C36 | C31 | C30 | C32 | 178.2° | 179.7° |
| C36 | C31 | C32 | C33 | 3.7° | 51.6° |
| C36 | C31 | C30 | C29 | 75.1° | 157.5° |
| C36 | C31 | C32 | C40 | 126.0° | 171.3° |
| C36 | C31 | C32 | C41 | 117.0° | 68.3° |
| C31 | C36 | C35 | H36 | 88.8° | 65.4° |
| C31 | C36 | C35 | H37 | 152.3° | 174.7° |
| C31 | C36 | C37 | H38 | 55.3° | 178.8° |
| C31 | C36 | C37 | H39 | 64.7° | 61.2° |
| C31 | C36 | C37 | H40 | 175.3° | 58.8° |
| C31 | C36 | O3 | H58 | 60.9° | 179.0° |
| C34 | C33 | C32 | C31 | 29.8° | 54.6° |
| C34 | C33 | C32 | H33 | 120.5° | 119.9° |
| C34 | C33 | C32 | H34 | 120.6° | 120.0° |
| C34 | C33 | C32 | C40 | 91.5° | 174.3° |
| C34 | C33 | C32 | C41 | 149.7° | 65.2° |
| C34 | C33 | H33 | H34 | 118.3° | 120.0° |
| C33 | C34 | C35 | H36 | 55.9° | 56.4° |
| C33 | C34 | C35 | H37 | 174.8° | 176.4° |
| C30 | C31 | C32 | C33 | 178.2° | 128.7° |
| C31 | C30 | C29 | C27 | 166.8° | 112.7° |
| C30 | C31 | C32 | C40 | 55.9° | 9.0° |
| C30 | C31 | C32 | C41 | 61.1° | 111.4° |
| C31 | C30 | C29 | H31 | 13.2° | 67.2° |
| C31 | C32 | C33 | C40 | 121.3° | 119.7° |
| C31 | C32 | C33 | C41 | 119.9° | 119.8° |
| C32 | C31 | C30 | C29 | 103.1° | 22.8° |
| C31 | C32 | C40 | C41 | 116.6° | 120.4° |
| C31 | C32 | C33 | H33 | 90.7° | 65.3° |
| C31 | C32 | C33 | H34 | 150.4° | 174.6° |
| C31 | C32 | C40 | H45 | 180.0° | 60.0° |
| C31 | C32 | C40 | H46 | 60.0° | 180.0° |
| C31 | C32 | C40 | H47 | 60.0° | 60.0° |
| C31 | C32 | C41 | H48 | 180.0° | 60.0° |
| C31 | C32 | C41 | H49 | 60.0° | 180.0° |
| C31 | C32 | C41 | H50 | 60.0° | 60.0° |
| C33 | C32 | C40 | C41 | 119.2° | 120.6° |
| C32 | C33 | H33 | H34 | 118.3° | 120.1° |
| C32 | C33 | C34 | H35 | 179.5° | 56.5° |
| C33 | C32 | C40 | H45 | 55.8° | 179.1° |
| C33 | C32 | C40 | H46 | 64.2° | 60.9° |
| C33 | C32 | C40 | H47 | 175.8° | 59.0° |
| C33 | C32 | C41 | H48 | 56.8° | 59.2° |
| C33 | C32 | C41 | H49 | 176.8° | 60.9° |
| C33 | C32 | C41 | H50 | 63.3° | 179.1° |
| C28 | C27 | C29 | C30 | 3.5° | 0.0° |
| C28 | C27 | C29 | C26 | 179.6° | 179.9° |
| C28 | C27 | C26 | C25 | 0.7° | 0.0° |
| C28 | C27 | C26 | H27 | 179.3° | 180.0° |
| C27 | C28 | H28 | H29 | 120.0° | 120.0° |
| C27 | C28 | H28 | H30 | 120.0° | 120.0° |
| C27 | C28 | H29 | H30 | 120.0° | 120.0° |
| C28 | C27 | C29 | H31 | 176.5° | 180.0° |
| C30 | C29 | C27 | H31 | 180.0° | 180.0° |
| C30 | C29 | C27 | C26 | 176.1° | 180.0° |
| C29 | C27 | C26 | C25 | 179.7° | 180.0° |
| C29 | C27 | C26 | H27 | 0.2° | 0.1° |
| C29 | C27 | C28 | H28 | 180.0° | 90.0° |
| C29 | C27 | C28 | H29 | 60.0° | 149.9° |
| C29 | C27 | C28 | H30 | 60.0° | 30.0° |
| C27 | C26 | C25 | H27 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 172.0° | 179.9° |
| C27 | C26 | C25 | H26 | 8.0° | 0.0° |
| C26 | C27 | C28 | H28 | 0.4° | 90.0° |
| C26 | C27 | C28 | H29 | 120.4° | 30.0° |
| C26 | C27 | C28 | H30 | 119.6° | 150.0° |
| C26 | C27 | C29 | H31 | 3.9° | 0.1° |
| C40 | C32 | C33 | H33 | 148.0° | 54.4° |
| C40 | C32 | C33 | H34 | 29.1° | 65.7° |
| C32 | C40 | H45 | H46 | 120.0° | 120.0° |
| C32 | C40 | H45 | H47 | 120.0° | 120.0° |
| C32 | C40 | H46 | H47 | 120.0° | 120.0° |
| C40 | C32 | C41 | H48 | 63.1° | 179.7° |
| C40 | C32 | C41 | H49 | 56.9° | 59.6° |
| C40 | C32 | C41 | H50 | 176.9° | 60.4° |
| C41 | C32 | C33 | H33 | 29.2° | 174.9° |
| C41 | C32 | C33 | H34 | 89.7° | 54.8° |
| C41 | C32 | C40 | H45 | 63.4° | 60.4° |
| C41 | C32 | C40 | H46 | 176.6° | 59.6° |
| C41 | C32 | C40 | H47 | 56.6° | 179.6° |
| C32 | C41 | H48 | H49 | 120.0° | 120.0° |
| C32 | C41 | H48 | H50 | 120.0° | 120.0° |
| C32 | C41 | H49 | H50 | 120.0° | 120.0° |
| C26 | C25 | C24 | H26 | 180.0° | 179.9° |
| C26 | C25 | C24 | C1 | 179.3° | 180.0° |
| C26 | C25 | C24 | H25 | 0.7° | 0.1° |
| C25 | C24 | C1 | C | 5.0° | 0.0° |
| C25 | C24 | C1 | H25 | 180.0° | 179.9° |
| C25 | C24 | C1 | C2 | 175.1° | 180.0° |
| C24 | C25 | C26 | H27 | 8.0° | 0.1° |
| C | C1 | C24 | C2 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C | C1 | C2 | H15 | 179.6° | 179.9° |
| C | C1 | C24 | H25 | 175.1° | 179.9° |
| C24 | C1 | C2 | C3 | 179.5° | 180.0° |
| C24 | C1 | C | H1 | 180.0° | 90.0° |
| C24 | C1 | C | H2 | 60.0° | 30.0° |
| C24 | C1 | C | H3 | 60.0° | 150.0° |
| C24 | C1 | C2 | H15 | 0.5° | 0.0° |
| C1 | C24 | C25 | H26 | 0.7° | 0.1° |
| C1 | C2 | C3 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | C1 | C | H1 | 0.0° | 90.0° |
| C2 | C1 | C | H2 | 120.0° | 150.0° |
| C2 | C1 | C | H3 | 120.0° | 30.0° |
| C2 | C1 | C24 | H25 | 4.9° | 0.0° |
| C1 | C2 | C3 | H32 | 0.7° | 0.0° |
| C2 | C3 | C4 | H32 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H44 | 0.9° | 0.0° |
| C3 | C4 | C5 | H44 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 174.1° | 179.9° |
| C4 | C3 | C2 | H15 | 0.7° | 0.0° |
| C3 | C4 | C5 | H51 | 5.9° | 0.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C5 | C4 | C3 | H32 | 0.8° | 0.0° |
| C5 | C6 | C8 | C7 | 178.5° | 180.0° |
| C5 | C6 | C8 | C9 | 170.6° | 180.0° |
| C6 | C5 | C4 | H44 | 5.9° | 0.0° |
| C5 | C6 | C7 | H52 | 180.0° | 89.9° |
| C5 | C6 | C7 | H53 | 60.0° | 150.0° |
| C5 | C6 | C7 | H54 | 60.0° | 30.0° |
| C5 | C6 | C8 | H55 | 9.4° | 0.0° |
| O1 | C20 | C15 | C14 | 93.6° | 106.5° |
| O1 | C20 | C21 | C15 | 65.1° | 65.7° |
| O1 | C20 | C21 | C19 | 121.6° | 147.0° |
| O1 | C20 | C15 | C19 | 94.0° | 109.0° |
| C20 | O1 | C15 | C16 | 112.6° | 111.1° |
| O1 | C20 | C19 | C18 | 42.8° | 46.2° |
| O1 | C20 | C19 | H13 | 77.7° | 166.5° |
| O1 | C20 | C19 | H14 | 163.2° | 74.0° |
| O1 | C20 | C21 | H16 | 180.0° | 125.7° |
| O1 | C20 | C21 | H17 | 60.0° | 114.3° |
| O1 | C20 | C21 | H18 | 60.0° | 5.8° |
| O1 | C15 | C14 | C16 | 129.1° | 142.5° |
| O1 | C15 | C14 | C13 | 153.0° | 76.8° |
| O1 | C15 | C16 | C22 | 49.6° | 32.3° |
| O1 | C15 | C16 | C23 | 168.4° | 152.0° |
| O1 | C15 | C16 | C17 | 72.3° | 87.8° |
| O1 | C15 | C14 | H8 | 33.1° | 43.2° |
| O1 | C15 | C14 | H9 | 87.2° | 163.2° |
| C6 | C8 | C9 | H55 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 179.5° | 180.0° |
| C8 | C6 | C5 | H51 | 0.2° | 0.0° |
| C8 | C6 | C7 | H52 | 1.6° | 90.1° |
| C8 | C6 | C7 | H53 | 118.5° | 30.0° |
| C8 | C6 | C7 | H54 | 121.6° | 150.0° |
| C6 | C8 | C9 | H56 | 0.5° | 0.0° |
| C7 | C6 | C8 | C9 | 10.9° | 0.0° |
| C7 | C6 | C5 | H51 | 178.7° | 180.0° |
| C6 | C7 | H52 | H53 | 120.0° | 120.0° |
| C6 | C7 | H52 | H54 | 120.0° | 120.0° |
| C6 | C7 | H53 | H54 | 119.9° | 120.0° |
| C7 | C6 | C8 | H55 | 169.1° | 180.0° |
| C8 | C9 | C10 | H56 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 177.6° | 180.0° |
| C8 | C9 | C10 | H4 | 2.4° | 0.0° |
| C15 | C14 | C13 | H8 | 119.8° | 120.0° |
| C15 | C14 | C13 | H9 | 119.8° | 120.0° |
| C14 | C15 | C20 | C21 | 0.4° | 1.1° |
| C14 | C15 | C20 | C16 | 171.2° | 150.6° |
| C14 | C15 | C20 | C19 | 172.4° | 144.4° |
| C14 | C15 | C16 | C22 | 77.9° | 110.8° |
| C15 | C14 | C13 | C11 | 136.2° | 173.9° |
| C15 | C14 | C13 | O | 44.1° | 6.1° |
| C14 | C15 | C16 | C23 | 40.9° | 8.9° |
| C14 | C15 | C16 | C17 | 160.2° | 129.1° |
| C15 | C14 | H8 | H9 | 120.5° | 120.0° |
| C14 | C13 | C11 | C10 | 20.1° | 180.0° |
| C13 | C14 | C15 | C20 | 92.2° | 142.3° |
| C13 | C14 | C15 | C16 | 78.0° | 65.7° |
| C14 | C13 | C11 | O | 179.7° | 180.0° |
| C14 | C13 | C11 | C12 | 159.8° | 0.0° |
| C13 | C14 | H8 | H9 | 120.5° | 120.0° |
| C21 | C20 | C15 | C19 | 172.8° | 145.6° |
| C21 | C20 | C15 | C16 | 171.6° | 151.7° |
| C21 | C20 | C19 | C18 | 165.8° | 168.4° |
| C21 | C20 | C19 | H13 | 45.3° | 48.1° |
| C21 | C20 | C19 | H14 | 73.7° | 71.4° |
| C20 | C21 | H16 | H17 | 120.0° | 120.0° |
| C20 | C21 | H16 | H18 | 120.0° | 120.0° |
| C20 | C21 | H17 | H18 | 120.0° | 120.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | H55 | 0.5° | 0.0° |
| C10 | C11 | C13 | C12 | 180.0° | 180.0° |
| C10 | C11 | C13 | O | 160.2° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 90.0° |
| C10 | C11 | C12 | H6 | 60.0° | 150.0° |
| C10 | C11 | C12 | H7 | 60.0° | 30.0° |
| C11 | C10 | C9 | H56 | 2.4° | 0.0° |
| C20 | C15 | C16 | C22 | 112.6° | 98.1° |
| C15 | C20 | C19 | C18 | 20.4° | 22.3° |
| C20 | C15 | C16 | C23 | 128.7° | 142.2° |
| C20 | C15 | C16 | C17 | 9.3° | 22.0° |
| C20 | C15 | C14 | H8 | 27.7° | 22.3° |
| C20 | C15 | C14 | H9 | 148.0° | 97.7° |
| C15 | C20 | C19 | H13 | 140.9° | 98.0° |
| C15 | C20 | C19 | H14 | 100.1° | 142.6° |
| C15 | C20 | C21 | H16 | 114.9° | 60.0° |
| C15 | C20 | C21 | H17 | 125.1° | 180.0° |
| C15 | C20 | C21 | H18 | 5.1° | 60.0° |
| C19 | C20 | C15 | C16 | 1.2° | 6.1° |
| C20 | C19 | C18 | H13 | 120.5° | 120.3° |
| C20 | C19 | C18 | H14 | 120.5° | 120.2° |
| C20 | C19 | C18 | C17 | 51.7° | 55.1° |
| C20 | C19 | C18 | O2 | 166.7° | 174.8° |
| C20 | C19 | C18 | H12 | 71.2° | 64.8° |
| C20 | C19 | H13 | H14 | 118.5° | 119.4° |
| C19 | C20 | C21 | H16 | 58.4° | 87.3° |
| C19 | C20 | C21 | H17 | 61.6° | 32.7° |
| C19 | C20 | C21 | H18 | 178.4° | 152.7° |
| C22 | C16 | C15 | C23 | 118.8° | 119.7° |
| C22 | C16 | C15 | C17 | 121.9° | 120.0° |
| C22 | C16 | C23 | C17 | 116.9° | 119.6° |
| C22 | C16 | C17 | C18 | 79.5° | 65.6° |
| C22 | C16 | C17 | H10 | 159.9° | 174.7° |
| C22 | C16 | C17 | H11 | 41.1° | 54.4° |
| C16 | C22 | H19 | H20 | 120.0° | 119.9° |
| C16 | C22 | H19 | H21 | 120.0° | 120.0° |
| C16 | C22 | H20 | H21 | 120.0° | 120.0° |
| C22 | C16 | C23 | H22 | 180.0° | 52.9° |
| C22 | C16 | C23 | H23 | 60.0° | 67.1° |
| C22 | C16 | C23 | H24 | 60.0° | 172.8° |
| C15 | C16 | C23 | C17 | 124.2° | 120.7° |
| C15 | C16 | C17 | C18 | 42.2° | 54.5° |
| C16 | C15 | C14 | H8 | 162.2° | 174.4° |
| C16 | C15 | C14 | H9 | 41.9° | 54.3° |
| C15 | C16 | C17 | H10 | 78.5° | 65.2° |
| C15 | C16 | C17 | H11 | 162.8° | 174.5° |
| C15 | C16 | C22 | H19 | 180.0° | 52.8° |
| C15 | C16 | C22 | H20 | 60.0° | 172.7° |
| C15 | C16 | C22 | H21 | 60.0° | 67.3° |
| C15 | C16 | C23 | H22 | 61.1° | 66.8° |
| C15 | C16 | C23 | H23 | 58.9° | 173.2° |
| C15 | C16 | C23 | H24 | 178.9° | 53.1° |
| C13 | C11 | C10 | H4 | 0.3° | 0.0° |
| C13 | C11 | C12 | H5 | 0.0° | 90.0° |
| C13 | C11 | C12 | H6 | 120.0° | 30.0° |
| C13 | C11 | C12 | H7 | 120.0° | 150.0° |
| C11 | C13 | C14 | H8 | 103.9° | 66.1° |
| C11 | C13 | C14 | H9 | 16.4° | 54.0° |
| O | C13 | C11 | C12 | 19.8° | 180.0° |
| O | C13 | C14 | H8 | 75.8° | 113.9° |
| O | C13 | C14 | H9 | 163.9° | 126.1° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C11 | C12 | H5 | H6 | 120.0° | 120.1° |
| C11 | C12 | H5 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| C19 | C18 | C17 | C16 | 64.8° | 74.3° |
| C19 | C18 | C17 | O2 | 114.7° | 119.8° |
| C19 | C18 | C17 | H12 | 122.8° | 119.9° |
| C19 | C18 | O2 | H12 | 121.2° | 120.5° |
| C19 | C18 | C17 | H10 | 55.8° | 45.4° |
| C19 | C18 | C17 | H11 | 174.6° | 165.9° |
| C18 | C19 | H13 | H14 | 118.4° | 119.5° |
| C19 | C18 | O2 | H57 | 180.0° | 60.8° |
| C23 | C16 | C17 | C18 | 164.0° | 174.7° |
| C23 | C16 | C17 | H10 | 43.4° | 55.0° |
| C23 | C16 | C17 | H11 | 75.4° | 65.3° |
| C23 | C16 | C22 | H19 | 59.9° | 172.5° |
| C23 | C16 | C22 | H20 | 60.1° | 67.6° |
| C23 | C16 | C22 | H21 | 179.9° | 52.5° |
| C16 | C23 | H22 | H23 | 120.0° | 120.0° |
| C16 | C23 | H22 | H24 | 120.0° | 120.0° |
| C16 | C23 | H23 | H24 | 120.0° | 120.1° |
| C16 | C17 | C18 | H10 | 120.6° | 119.7° |
| C16 | C17 | C18 | H11 | 120.6° | 119.9° |
| C16 | C17 | C18 | O2 | 179.5° | 165.9° |
| C16 | C17 | H10 | H11 | 118.1° | 120.3° |
| C16 | C17 | C18 | H12 | 58.0° | 45.7° |
| C17 | C16 | C22 | H19 | 55.0° | 67.8° |
| C17 | C16 | C22 | H20 | 175.1° | 52.1° |
| C17 | C16 | C22 | H21 | 65.0° | 172.2° |
| C17 | C16 | C23 | H22 | 63.1° | 172.5° |
| C17 | C16 | C23 | H23 | 176.9° | 52.5° |
| C17 | C16 | C23 | H24 | 57.0° | 67.5° |
| C17 | C18 | O2 | H12 | 121.6° | 120.3° |
| C18 | C17 | H10 | H11 | 118.1° | 120.6° |
| C17 | C18 | C19 | H13 | 172.2° | 65.2° |
| C17 | C18 | C19 | H14 | 68.8° | 175.3° |
| C17 | C18 | O2 | H57 | 62.8° | 180.0° |
| O2 | C18 | C17 | H10 | 58.9° | 74.3° |
| O2 | C18 | C17 | H11 | 59.9° | 46.1° |
| O2 | C18 | C19 | H13 | 72.7° | 54.5° |
| O2 | C18 | C19 | H14 | 46.2° | 65.0° |
| H1 | C | H2 | H3 | 120.0° | 120.1° |
| H4 | C10 | C9 | H56 | 177.6° | 180.0° |
| H5 | C12 | H6 | H7 | 120.0° | 119.9° |
| H10 | C17 | C18 | H12 | 178.6° | 165.4° |
| H11 | C17 | C18 | H12 | 62.6° | 74.2° |
| H12 | C18 | C19 | H13 | 49.4° | 174.9° |
| H12 | C18 | C19 | H14 | 168.3° | 55.4° |
| H12 | C18 | O2 | H57 | 58.8° | 59.7° |
| H15 | C2 | C3 | H32 | 179.3° | 180.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
| H19 | C22 | H20 | H21 | 120.0° | 120.1° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
| H25 | C24 | C25 | H26 | 179.3° | NaN° |
| H26 | C25 | C26 | H27 | 172.0° | 179.9° |
| H28 | C28 | H29 | H30 | 120.0° | 120.0° |
| H32 | C3 | C4 | H44 | 179.2° | 180.0° |
| H33 | C33 | C34 | H35 | 59.9° | 176.4° |
| H34 | C33 | C34 | H35 | 59.0° | 63.5° |
| H35 | C34 | C35 | H36 | 61.1° | 176.4° |
| H35 | C34 | C35 | H37 | 57.8° | 63.5° |
| H38 | C37 | H39 | H40 | 120.0° | 119.9° |
| H41 | C39 | H42 | H43 | 120.0° | 120.0° |
| H44 | C4 | C5 | H51 | 174.1° | 180.0° |
| H45 | C40 | H46 | H47 | 119.9° | 120.0° |
| H48 | C41 | H49 | H50 | 120.0° | 120.0° |
| H52 | C7 | H53 | H54 | 120.0° | 120.0° |
| H55 | C8 | C9 | H56 | 179.5° | 180.0° |
