L88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | S7 | sing | 1.76Å | 1.68Å | Aromatic |
| C29 | C20 | doub | 1.35Å | 1.37Å | Aromatic |
| S7 | C18 | sing | 1.76Å | 1.69Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.46Å | |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C26 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.34Å | 1.36Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.48Å | |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
| C27 | C13 | sing | 1.51Å | 1.46Å | |
| C27 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.47Å | |
| O2 | C11 | doub | 1.21Å | 1.17Å | |
| O4E | C10 | doub | 1.21Å | 1.23Å | |
| C11 | N2 | sing | 1.35Å | 1.29Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | O4 | sing | 1.34Å | 1.20Å | |
| N2 | C7 | sing | 1.46Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| N1 | C53 | sing | 1.46Å | 1.45Å | |
| C6 | O1 | doub | 1.21Å | 1.18Å | |
| C53 | C54 | sing | 1.53Å | 1.52Å | |
| C54 | C55 | sing | 1.53Å | 1.54Å | |
| C68 | C69 | sing | 1.53Å | 1.52Å | |
| C68 | O67 | sing | 1.43Å | 1.42Å | |
| C69 | O70 | sing | 1.43Å | 1.44Å | |
| C58 | O67 | sing | 1.43Å | 1.43Å | |
| C58 | C57 | sing | 1.53Å | 1.52Å | |
| C55 | O56 | sing | 1.43Å | 1.43Å | |
| C71 | O70 | sing | 1.43Å | 1.42Å | |
| C71 | C72 | sing | 1.53Å | 1.54Å | |
| O56 | C57 | sing | 1.43Å | 1.45Å | |
| C72 | C73 | sing | 1.53Å | 1.51Å | |
| C73 | N74 | sing | 1.47Å | 1.46Å | |
| O77 | C75 | doub | 1.21Å | 1.18Å | |
| N74 | C75 | sing | 1.35Å | 1.33Å | |
| C75 | C76 | sing | 1.51Å | 1.54Å | |
| C76 | C78 | sing | 1.53Å | 1.50Å | |
| C76 | N82 | sing | 1.47Å | 1.42Å | |
| C78 | C83 | sing | 1.53Å | 1.54Å | |
| O80 | C79 | doub | 1.21Å | 1.20Å | |
| C83 | C79 | sing | 1.51Å | 1.52Å | |
| N82 | C84 | sing | 1.35Å | 1.29Å | |
| C79 | O81 | sing | 1.34Å | 1.23Å | |
| C84 | O85 | doub | 1.21Å | 1.17Å | |
| C84 | C86 | sing | 1.51Å | 1.47Å | |
| C86 | C5 | sing | 1.53Å | 1.50Å | |
| C88 | C89 | doub | 1.38Å | 1.36Å | Aromatic |
| C88 | C87 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | C87 | sing | 1.51Å | 1.46Å | |
| C89 | C90 | sing | 1.40Å | 1.36Å | Aromatic |
| C87 | C92 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C99 | doub | 1.38Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C99 | C98 | sing | 1.39Å | 1.37Å | Aromatic |
| C90 | C93 | sing | 1.48Å | 1.48Å | |
| C90 | C91 | doub | 1.40Å | 1.35Å | Aromatic |
| C92 | C91 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C94 | C93 | doub | 1.34Å | 1.36Å | Aromatic |
| C94 | C95 | sing | 1.39Å | 1.38Å | Aromatic |
| C93 | S97 | sing | 1.76Å | 1.69Å | Aromatic |
| C98 | C95 | sing | 1.48Å | 1.46Å | |
| C98 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C95 | C96 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| S97 | C96 | sing | 1.76Å | 1.68Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C29 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| C53 | H24 | sing | 1.09Å | 1.10Å | |
| C53 | H25 | sing | 1.09Å | 1.10Å | |
| C54 | H26 | sing | 1.09Å | 1.10Å | |
| C54 | H27 | sing | 1.09Å | 1.10Å | |
| C55 | H28 | sing | 1.09Å | 1.10Å | |
| C55 | H29 | sing | 1.09Å | 1.10Å | |
| C57 | H30 | sing | 1.09Å | 1.10Å | |
| C57 | H31 | sing | 1.09Å | 1.10Å | |
| C58 | H32 | sing | 1.09Å | 1.10Å | |
| C58 | H33 | sing | 1.09Å | 1.10Å | |
| C68 | H34 | sing | 1.09Å | 1.10Å | |
| C68 | H35 | sing | 1.09Å | 1.10Å | |
| C69 | H36 | sing | 1.09Å | 1.10Å | |
| C69 | H37 | sing | 1.09Å | 1.10Å | |
| C71 | H38 | sing | 1.09Å | 1.10Å | |
| C71 | H39 | sing | 1.09Å | 1.10Å | |
| C72 | H40 | sing | 1.09Å | 1.10Å | |
| C72 | H41 | sing | 1.09Å | 1.10Å | |
| C73 | H42 | sing | 1.09Å | 1.10Å | |
| C73 | H43 | sing | 1.09Å | 1.10Å | |
| N74 | H44 | sing | 0.97Å | 1.00Å | |
| C76 | H45 | sing | 1.09Å | 1.10Å | |
| C78 | H46 | sing | 1.09Å | 1.10Å | |
| C78 | H47 | sing | 1.09Å | 1.10Å | |
| C83 | H48 | sing | 1.09Å | 1.10Å | |
| C83 | H49 | sing | 1.09Å | 1.10Å | |
| O81 | H50 | sing | 0.97Å | 0.95Å | |
| N82 | H51 | sing | 0.97Å | 1.00Å | |
| C86 | H52 | sing | 1.09Å | 1.10Å | |
| C86 | H53 | sing | 1.09Å | 1.10Å | |
| C5 | H54 | sing | 1.09Å | 1.10Å | |
| C5 | H55 | sing | 1.09Å | 1.10Å | |
| C88 | H56 | sing | 1.08Å | 1.08Å | |
| C89 | H57 | sing | 1.08Å | 1.08Å | |
| C91 | H58 | sing | 1.08Å | 1.08Å | |
| C92 | H59 | sing | 1.08Å | 1.08Å | |
| C94 | H60 | sing | 1.08Å | 1.08Å | |
| C96 | H61 | sing | 1.08Å | 1.08Å | |
| C99 | H62 | sing | 1.08Å | 1.08Å | |
| C1 | H63 | sing | 1.08Å | 1.08Å | |
| C2 | H64 | sing | 1.08Å | 1.08Å | |
| C3 | H65 | sing | 1.08Å | 1.08Å | |
| C4 | H66 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S7 | C29 | C20 | 103.6° | 109.7° |
| C29 | S7 | C18 | 100.1° | 91.2° |
| S7 | C29 | H7 | 128.2° | 125.2° |
| C29 | C20 | C21 | 121.4° | 122.7° |
| C29 | C20 | C19 | 116.4° | 114.6° |
| C20 | C29 | H7 | 128.2° | 125.1° |
| S7 | C18 | C19 | 104.3° | 109.8° |
| S7 | C18 | C16 | 120.4° | 125.1° |
| C23 | C22 | C21 | 120.3° | 119.9° |
| C22 | C23 | C24 | 119.4° | 120.1° |
| C22 | C23 | H11 | 120.3° | 119.9° |
| C23 | C22 | H12 | 119.9° | 120.0° |
| C22 | C21 | C20 | 121.5° | 120.1° |
| C22 | C21 | C26 | 119.8° | 119.8° |
| C21 | C22 | H12 | 119.9° | 120.1° |
| C23 | C24 | C25 | 119.8° | 120.2° |
| C23 | C24 | H10 | 120.1° | 119.8° |
| C24 | C23 | H11 | 120.3° | 119.9° |
| C21 | C20 | C19 | 122.1° | 122.7° |
| C20 | C21 | C26 | 118.7° | 120.1° |
| C20 | C19 | C18 | 115.5° | 114.7° |
| C20 | C19 | H13 | 122.3° | 122.7° |
| C21 | C26 | C25 | 120.6° | 119.9° |
| C21 | C26 | H8 | 119.7° | 120.0° |
| C28 | C15 | C16 | 120.8° | 119.8° |
| C15 | C28 | C27 | 120.1° | 120.2° |
| C28 | C15 | H14 | 119.6° | 120.1° |
| C15 | C28 | H15 | 119.9° | 119.9° |
| C15 | C16 | C18 | 123.2° | 120.1° |
| C15 | C16 | C17 | 117.8° | 119.7° |
| C16 | C15 | H14 | 119.6° | 120.1° |
| C19 | C18 | C16 | 135.1° | 125.1° |
| C18 | C19 | H13 | 122.3° | 122.7° |
| C18 | C16 | C17 | 118.9° | 120.1° |
| C24 | C25 | C26 | 120.1° | 120.1° |
| C24 | C25 | H9 | 120.0° | 119.9° |
| C25 | C24 | H10 | 120.1° | 119.9° |
| C28 | C27 | C13 | 121.1° | 119.9° |
| C28 | C27 | C14 | 119.5° | 120.3° |
| C27 | C28 | H15 | 120.0° | 119.9° |
| C16 | C17 | C14 | 121.9° | 119.8° |
| C16 | C17 | H6 | 119.1° | 120.1° |
| C25 | C26 | H8 | 119.7° | 120.1° |
| C26 | C25 | H9 | 119.9° | 120.0° |
| C13 | C27 | C14 | 119.3° | 119.8° |
| C27 | C13 | C12 | 108.3° | 109.5° |
| C27 | C13 | H3 | 109.8° | 109.5° |
| C27 | C13 | H4 | 109.8° | 109.5° |
| C27 | C14 | C17 | 119.9° | 120.1° |
| C27 | C14 | H5 | 120.1° | 119.9° |
| C17 | C14 | H5 | 120.0° | 119.9° |
| C14 | C17 | H6 | 119.1° | 120.1° |
| C13 | C12 | C11 | 104.1° | 109.5° |
| C13 | C12 | H1 | 110.8° | 109.5° |
| C13 | C12 | H2 | 110.8° | 109.5° |
| C12 | C13 | H3 | 109.8° | 109.5° |
| C12 | C13 | H4 | 109.8° | 109.5° |
| C12 | C11 | O2 | 124.8° | 120.0° |
| C12 | C11 | N2 | 109.7° | 120.1° |
| C11 | C12 | H1 | 110.8° | 109.4° |
| C11 | C12 | H2 | 110.8° | 109.5° |
| O2 | C11 | N2 | 125.4° | 120.0° |
| O4E | C10 | C9 | 122.3° | 120.0° |
| O4E | C10 | O4 | 122.0° | 120.0° |
| C11 | N2 | C7 | 131.5° | 120.0° |
| C11 | N2 | H16 | 114.3° | 120.0° |
| C9 | C10 | O4 | 115.7° | 120.0° |
| C10 | C9 | C8 | 120.8° | 109.5° |
| C10 | C9 | H20 | 106.6° | 109.4° |
| C10 | C9 | H21 | 106.5° | 109.5° |
| C10 | O4 | H22 | 109.5° | 117.0° |
| N2 | C7 | C8 | 107.3° | 109.5° |
| N2 | C7 | C6 | 113.8° | 109.5° |
| C7 | N2 | H16 | 114.3° | 120.0° |
| N2 | C7 | H17 | 106.5° | 109.5° |
| C9 | C8 | C7 | 119.2° | 109.5° |
| C9 | C8 | H18 | 107.0° | 109.5° |
| C9 | C8 | H19 | 107.0° | 109.5° |
| C8 | C9 | H20 | 106.5° | 109.4° |
| C8 | C9 | H21 | 106.6° | 109.5° |
| C8 | C7 | C6 | 117.3° | 109.5° |
| C8 | C7 | H17 | 105.7° | 109.4° |
| C7 | C8 | H18 | 107.0° | 109.4° |
| C7 | C8 | H19 | 107.0° | 109.4° |
| C7 | C6 | N1 | 113.8° | 120.1° |
| C7 | C6 | O1 | 122.5° | 120.0° |
| C6 | C7 | H17 | 105.4° | 109.5° |
| C6 | N1 | C53 | 125.1° | 120.0° |
| N1 | C6 | O1 | 123.5° | 120.0° |
| C6 | N1 | H23 | 117.5° | 119.9° |
| N1 | C53 | C54 | 116.1° | 109.5° |
| C53 | N1 | H23 | 117.4° | 120.0° |
| N1 | C53 | H24 | 107.8° | 109.5° |
| N1 | C53 | H25 | 107.8° | 109.5° |
| C53 | C54 | C55 | 110.8° | 109.5° |
| C54 | C53 | H24 | 107.8° | 109.4° |
| C54 | C53 | H25 | 107.8° | 109.5° |
| C53 | C54 | H26 | 109.1° | 109.5° |
| C53 | C54 | H27 | 109.1° | 109.5° |
| C54 | C55 | O56 | 108.1° | 109.5° |
| C55 | C54 | H26 | 109.2° | 109.4° |
| C55 | C54 | H27 | 109.1° | 109.5° |
| C54 | C55 | H28 | 109.8° | 109.5° |
| C54 | C55 | H29 | 109.8° | 109.5° |
| C69 | C68 | O67 | 108.5° | 109.5° |
| C68 | C69 | O70 | 109.2° | 109.4° |
| C69 | C68 | H34 | 109.7° | 109.5° |
| C69 | C68 | H35 | 109.7° | 109.4° |
| C68 | C69 | H36 | 109.5° | 109.5° |
| C68 | C69 | H37 | 109.6° | 109.5° |
| C68 | O67 | C58 | 114.2° | 114.0° |
| O67 | C68 | H34 | 109.7° | 109.5° |
| O67 | C68 | H35 | 109.7° | 109.5° |
| C69 | O70 | C71 | 116.6° | 114.0° |
| O70 | C69 | H36 | 109.6° | 109.5° |
| O70 | C69 | H37 | 109.5° | 109.4° |
| O67 | C58 | C57 | 110.3° | 109.4° |
| O67 | C58 | H32 | 109.3° | 109.5° |
| O67 | C58 | H33 | 109.3° | 109.5° |
| C58 | C57 | O56 | 103.9° | 109.5° |
| C58 | C57 | H30 | 110.8° | 109.5° |
| C58 | C57 | H31 | 110.8° | 109.4° |
| C57 | C58 | H32 | 109.2° | 109.5° |
| C57 | C58 | H33 | 109.3° | 109.5° |
| C55 | O56 | C57 | 119.9° | 114.0° |
| O56 | C55 | H28 | 109.8° | 109.5° |
| O56 | C55 | H29 | 109.8° | 109.4° |
| O70 | C71 | C72 | 108.7° | 109.4° |
| O70 | C71 | H38 | 109.7° | 109.5° |
| O70 | C71 | H39 | 109.7° | 109.5° |
| C71 | C72 | C73 | 111.9° | 109.5° |
| C72 | C71 | H38 | 109.6° | 109.4° |
| C72 | C71 | H39 | 109.6° | 109.5° |
| C71 | C72 | H40 | 108.9° | 109.5° |
| C71 | C72 | H41 | 108.9° | 109.5° |
| O56 | C57 | H30 | 110.8° | 109.5° |
| O56 | C57 | H31 | 110.9° | 109.5° |
| C72 | C73 | N74 | 114.7° | 109.5° |
| C73 | C72 | H40 | 108.9° | 109.4° |
| C73 | C72 | H41 | 108.8° | 109.5° |
| C72 | C73 | H42 | 108.2° | 109.5° |
| C72 | C73 | H43 | 108.1° | 109.5° |
| C73 | N74 | C75 | 126.2° | 120.0° |
| N74 | C73 | H42 | 108.2° | 109.4° |
| N74 | C73 | H43 | 108.1° | 109.5° |
| C73 | N74 | H44 | 116.9° | 120.0° |
| O77 | C75 | N74 | 123.8° | 120.1° |
| O77 | C75 | C76 | 122.6° | 120.0° |
| N74 | C75 | C76 | 113.6° | 119.9° |
| C75 | N74 | H44 | 116.9° | 120.1° |
| C75 | C76 | C78 | 119.0° | 109.5° |
| C75 | C76 | N82 | 113.8° | 109.4° |
| C75 | C76 | H45 | 101.9° | 109.4° |
| C78 | C76 | N82 | 114.0° | 109.5° |
| C76 | C78 | C83 | 121.6° | 109.5° |
| C78 | C76 | H45 | 102.1° | 109.5° |
| C76 | C78 | H46 | 106.4° | 109.5° |
| C76 | C78 | H47 | 106.4° | 109.5° |
| C76 | N82 | C84 | 128.8° | 120.0° |
| N82 | C76 | H45 | 102.8° | 109.5° |
| C76 | N82 | H51 | 115.6° | 119.9° |
| C78 | C83 | C79 | 122.0° | 109.5° |
| C83 | C78 | H46 | 106.3° | 109.5° |
| C83 | C78 | H47 | 106.3° | 109.4° |
| C78 | C83 | H48 | 106.2° | 109.5° |
| C78 | C83 | H49 | 106.3° | 109.4° |
| O80 | C79 | C83 | 115.8° | 120.0° |
| O80 | C79 | O81 | 122.1° | 120.0° |
| C83 | C79 | O81 | 122.1° | 120.0° |
| C79 | C83 | H48 | 106.3° | 109.5° |
| C79 | C83 | H49 | 106.3° | 109.5° |
| N82 | C84 | O85 | 124.7° | 120.0° |
| N82 | C84 | C86 | 110.4° | 120.0° |
| C84 | N82 | H51 | 115.6° | 120.1° |
| C79 | O81 | H50 | 109.5° | 117.0° |
| O85 | C84 | C86 | 124.8° | 120.0° |
| C84 | C86 | C5 | 104.8° | 109.5° |
| C84 | C86 | H52 | 110.6° | 109.4° |
| C84 | C86 | H53 | 110.7° | 109.5° |
| C86 | C5 | C87 | 107.7° | 109.5° |
| C5 | C86 | H52 | 110.6° | 109.4° |
| C5 | C86 | H53 | 110.6° | 109.5° |
| C86 | C5 | H54 | 109.9° | 109.5° |
| C86 | C5 | H55 | 109.9° | 109.5° |
| C89 | C88 | C87 | 119.8° | 120.1° |
| C88 | C89 | C90 | 121.8° | 119.9° |
| C89 | C88 | H56 | 120.1° | 119.9° |
| C88 | C89 | H57 | 119.1° | 120.1° |
| C88 | C87 | C5 | 119.3° | 119.9° |
| C88 | C87 | C92 | 119.7° | 120.3° |
| C87 | C88 | H56 | 120.1° | 119.9° |
| C5 | C87 | C92 | 121.0° | 119.8° |
| C87 | C5 | H54 | 109.9° | 109.4° |
| C87 | C5 | H55 | 109.9° | 109.4° |
| C89 | C90 | C93 | 118.8° | 120.1° |
| C89 | C90 | C91 | 117.9° | 119.7° |
| C90 | C89 | H57 | 119.1° | 120.1° |
| C87 | C92 | C91 | 120.0° | 120.1° |
| C87 | C92 | H59 | 120.0° | 119.9° |
| C99 | C1 | C2 | 120.1° | 120.1° |
| C1 | C99 | C98 | 120.7° | 119.8° |
| C1 | C99 | H62 | 119.6° | 120.1° |
| C99 | C1 | H63 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.3° |
| C2 | C1 | H63 | 119.9° | 119.9° |
| C1 | C2 | H64 | 120.1° | 119.9° |
| C99 | C98 | C95 | 118.7° | 120.1° |
| C99 | C98 | C4 | 119.7° | 119.8° |
| C98 | C99 | H62 | 119.7° | 120.1° |
| C93 | C90 | C91 | 123.2° | 120.2° |
| C90 | C93 | C94 | 135.0° | 125.1° |
| C90 | C93 | S97 | 120.4° | 125.1° |
| C90 | C91 | C92 | 120.7° | 119.9° |
| C90 | C91 | H58 | 119.6° | 120.1° |
| C92 | C91 | H58 | 119.7° | 120.0° |
| C91 | C92 | H59 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C3 | C2 | H64 | 120.1° | 119.8° |
| C2 | C3 | H65 | 120.3° | 119.9° |
| C93 | C94 | C95 | 115.4° | 114.7° |
| C94 | C93 | S97 | 104.4° | 109.8° |
| C93 | C94 | H60 | 122.3° | 122.7° |
| C94 | C95 | C98 | 122.0° | 122.7° |
| C94 | C95 | C96 | 116.5° | 114.6° |
| C95 | C94 | H60 | 122.3° | 122.6° |
| C93 | S97 | C96 | 100.1° | 91.2° |
| C95 | C98 | C4 | 121.6° | 120.1° |
| C98 | C95 | C96 | 121.4° | 122.7° |
| C98 | C4 | C3 | 120.3° | 119.9° |
| C98 | C4 | H66 | 119.9° | 120.1° |
| C95 | C96 | S97 | 103.6° | 109.7° |
| C95 | C96 | H61 | 128.2° | 125.1° |
| C4 | C3 | H65 | 120.3° | 120.0° |
| C3 | C4 | H66 | 119.9° | 120.0° |
| S97 | C96 | H61 | 128.2° | 125.2° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H18 | C8 | H19 | 109.4° | 109.4° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H24 | C53 | H25 | 109.5° | 109.4° |
| H26 | C54 | H27 | 109.5° | 109.5° |
| H28 | C55 | H29 | 109.4° | 109.5° |
| H30 | C57 | H31 | 109.5° | 109.5° |
| H32 | C58 | H33 | 109.5° | 109.5° |
| H34 | C68 | H35 | 109.5° | 109.5° |
| H36 | C69 | H37 | 109.5° | 109.5° |
| H38 | C71 | H39 | 109.5° | 109.5° |
| H40 | C72 | H41 | 109.5° | 109.5° |
| H42 | C73 | H43 | 109.4° | 109.5° |
| H46 | C78 | H47 | 109.5° | 109.5° |
| H48 | C83 | H49 | 109.5° | 109.5° |
| H52 | C86 | H53 | 109.5° | 109.5° |
| H54 | C5 | H55 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S7 | C29 | C20 | H7 | 180.0° | 180.0° |
| S7 | C29 | C20 | C21 | 178.9° | 180.0° |
| S7 | C29 | C20 | C19 | 1.8° | 0.0° |
| C29 | S7 | C18 | C19 | 1.3° | 0.1° |
| C29 | S7 | C18 | C16 | 177.6° | 179.7° |
| C20 | C29 | S7 | C18 | 0.2° | 0.0° |
| C29 | C20 | C21 | C22 | 21.0° | 179.7° |
| C29 | C20 | C21 | C19 | 176.9° | 180.0° |
| C29 | C20 | C21 | C26 | 158.4° | 0.0° |
| C29 | C20 | C19 | C18 | 3.1° | 0.1° |
| C29 | C20 | C19 | H13 | 176.9° | 179.7° |
| S7 | C18 | C19 | C20 | 2.6° | 0.1° |
| S7 | C18 | C16 | C15 | 8.8° | 179.7° |
| S7 | C18 | C19 | C16 | 175.5° | 179.8° |
| S7 | C18 | C16 | C17 | 167.5° | 0.3° |
| C18 | S7 | C29 | H7 | 179.8° | 180.0° |
| S7 | C18 | C19 | H13 | 177.4° | 179.7° |
| C23 | C22 | C21 | H12 | 180.0° | 179.3° |
| C22 | C23 | C24 | H11 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 179.7° | 179.7° |
| C23 | C22 | C21 | C26 | 0.9° | 0.6° |
| C22 | C23 | C24 | C25 | 1.9° | 0.3° |
| C22 | C23 | C24 | H10 | 178.1° | 179.7° |
| C21 | C22 | C23 | C24 | 1.8° | 0.6° |
| C22 | C21 | C20 | C26 | 179.4° | 179.7° |
| C22 | C21 | C20 | C19 | 162.1° | 0.4° |
| C22 | C21 | C26 | C25 | 0.1° | 0.3° |
| C22 | C21 | C26 | H8 | 179.9° | 179.7° |
| C21 | C22 | C23 | H11 | 178.2° | 179.6° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.2° | 0.0° |
| C23 | C24 | C25 | H9 | 178.8° | 180.0° |
| C24 | C23 | C22 | H12 | 178.2° | 179.9° |
| C21 | C20 | C19 | C18 | 179.8° | 180.0° |
| C20 | C21 | C26 | C25 | 179.5° | 180.0° |
| C21 | C20 | C29 | H7 | 1.1° | 0.0° |
| C20 | C21 | C26 | H8 | 0.5° | 0.0° |
| C20 | C21 | C22 | H12 | 0.2° | 0.4° |
| C21 | C20 | C19 | H13 | 0.2° | 0.4° |
| C19 | C20 | C21 | C26 | 18.5° | 179.9° |
| C20 | C19 | C18 | H13 | 180.0° | 179.6° |
| C20 | C19 | C18 | C16 | 178.1° | 179.7° |
| C19 | C20 | C29 | H7 | 178.2° | 180.0° |
| C21 | C26 | C25 | C24 | 0.3° | 0.1° |
| C21 | C26 | C25 | H8 | 180.0° | 180.0° |
| C21 | C26 | C25 | H9 | 179.7° | 180.0° |
| C26 | C21 | C22 | H12 | 179.1° | 179.9° |
| C28 | C15 | C16 | H14 | 180.0° | 179.5° |
| C28 | C15 | C16 | C18 | 177.8° | 179.7° |
| C15 | C28 | C27 | H15 | 180.0° | 179.5° |
| C28 | C15 | C16 | C17 | 1.5° | 0.3° |
| C15 | C28 | C27 | C13 | 179.8° | 179.7° |
| C15 | C28 | C27 | C14 | 1.6° | 0.5° |
| C15 | C16 | C18 | C19 | 176.2° | 0.0° |
| C15 | C16 | C18 | C17 | 176.3° | 180.0° |
| C16 | C15 | C28 | C27 | 0.3° | 0.6° |
| C15 | C16 | C17 | C14 | 2.2° | 0.0° |
| C15 | C16 | C17 | H6 | 177.8° | 180.0° |
| C16 | C15 | C28 | H15 | 179.7° | 180.0° |
| C19 | C18 | C16 | C17 | 7.5° | 179.9° |
| C18 | C16 | C17 | C14 | 178.7° | 180.0° |
| C18 | C16 | C17 | H6 | 1.3° | 0.0° |
| C16 | C18 | C19 | H13 | 1.9° | 0.1° |
| C18 | C16 | C15 | H14 | 2.2° | 0.2° |
| C24 | C25 | C26 | H9 | 180.0° | 180.0° |
| C24 | C25 | C26 | H8 | 179.7° | 180.0° |
| C25 | C24 | C23 | H11 | 178.1° | 179.9° |
| C28 | C27 | C13 | C14 | 178.6° | 179.7° |
| C28 | C27 | C14 | C17 | 0.9° | 0.3° |
| C28 | C27 | C13 | C12 | 91.8° | 90.3° |
| C28 | C27 | C13 | H3 | 28.0° | 149.7° |
| C28 | C27 | C13 | H4 | 148.4° | 29.7° |
| C28 | C27 | C14 | H5 | 179.1° | 179.7° |
| C27 | C28 | C15 | H14 | 179.7° | 180.0° |
| C16 | C17 | C14 | C27 | 1.0° | 0.0° |
| C16 | C17 | C14 | H6 | 180.0° | 180.0° |
| C16 | C17 | C14 | H5 | 179.0° | 180.0° |
| C17 | C16 | C15 | H14 | 178.5° | 179.8° |
| C26 | C25 | C24 | H10 | 178.8° | 180.0° |
| C13 | C27 | C14 | C17 | 179.5° | 180.0° |
| C27 | C13 | C12 | H3 | 119.8° | 120.1° |
| C27 | C13 | C12 | H4 | 119.8° | 120.0° |
| C27 | C13 | C12 | C11 | 176.5° | 179.9° |
| C27 | C13 | C12 | H1 | 57.4° | 60.0° |
| C27 | C13 | C12 | H2 | 64.3° | 60.0° |
| C27 | C13 | H3 | H4 | 120.6° | 120.0° |
| C13 | C27 | C14 | H5 | 0.4° | 0.0° |
| C13 | C27 | C28 | H15 | 0.2° | 0.3° |
| C27 | C14 | C17 | H5 | 180.0° | 180.0° |
| C14 | C27 | C13 | C12 | 86.8° | 90.0° |
| C14 | C27 | C13 | H3 | 153.4° | 30.1° |
| C14 | C27 | C13 | H4 | 33.0° | 150.0° |
| C27 | C14 | C17 | H6 | 179.0° | 180.0° |
| C14 | C27 | C28 | H15 | 178.4° | 180.0° |
| C13 | C12 | C11 | H1 | 119.1° | 120.0° |
| C13 | C12 | C11 | H2 | 119.1° | 120.0° |
| C13 | C12 | C11 | O2 | 97.1° | 0.0° |
| C13 | C12 | C11 | N2 | 79.3° | 179.8° |
| C13 | C12 | H1 | H2 | 122.4° | 120.0° |
| C12 | C13 | H3 | H4 | 120.5° | 120.0° |
| C12 | C11 | O2 | N2 | 175.8° | 179.8° |
| C12 | C11 | N2 | C7 | 178.5° | 179.7° |
| C11 | C12 | H1 | H2 | 122.5° | 120.0° |
| C11 | C12 | C13 | H3 | 63.6° | 60.0° |
| C11 | C12 | C13 | H4 | 56.7° | 60.0° |
| C12 | C11 | N2 | H16 | 1.5° | 0.2° |
| O2 | C11 | N2 | C7 | 2.1° | 0.0° |
| O2 | C11 | C12 | H1 | 143.8° | 120.0° |
| O2 | C11 | C12 | H2 | 22.1° | 120.0° |
| O2 | C11 | N2 | H16 | 177.9° | 180.0° |
| O4E | C10 | C9 | O4 | 179.0° | 180.0° |
| O4E | C10 | C9 | C8 | 122.9° | 0.0° |
| O4E | C10 | C9 | H20 | 1.3° | 120.0° |
| O4E | C10 | C9 | H21 | 115.6° | 120.0° |
| O4E | C10 | O4 | H22 | 0.0° | 0.0° |
| C11 | N2 | C7 | H16 | 180.0° | 179.9° |
| C11 | N2 | C7 | C8 | 52.8° | 84.9° |
| C11 | N2 | C7 | C6 | 78.7° | 155.0° |
| N2 | C11 | C12 | H1 | 39.8° | 59.8° |
| N2 | C11 | C12 | H2 | 161.5° | 60.2° |
| C11 | N2 | C7 | H17 | 165.7° | 35.0° |
| C10 | C9 | C8 | H20 | 121.6° | 120.0° |
| C10 | C9 | C8 | H21 | 121.6° | 120.1° |
| C10 | C9 | C8 | C7 | 47.8° | 180.0° |
| C10 | C9 | C8 | H18 | 73.6° | 60.0° |
| C10 | C9 | C8 | H19 | 169.2° | 60.0° |
| C10 | C9 | H20 | H21 | 114.9° | 120.0° |
| C9 | C10 | O4 | H22 | 178.9° | 180.0° |
| O4 | C10 | C9 | C8 | 58.2° | 180.0° |
| O4 | C10 | C9 | H20 | 179.7° | 60.0° |
| O4 | C10 | C9 | H21 | 63.4° | 60.0° |
| N2 | C7 | C8 | C9 | 88.2° | 65.0° |
| N2 | C7 | C8 | C6 | 129.5° | 120.1° |
| N2 | C7 | C8 | H17 | 113.4° | 120.0° |
| N2 | C7 | C6 | H17 | 116.3° | 120.0° |
| N2 | C7 | C6 | N1 | 19.6° | 180.0° |
| N2 | C7 | C6 | O1 | 164.4° | 0.1° |
| N2 | C7 | C8 | H18 | 33.2° | 175.0° |
| N2 | C7 | C8 | H19 | 150.4° | 55.1° |
| C9 | C8 | C7 | H18 | 121.4° | 120.1° |
| C9 | C8 | C7 | H19 | 121.4° | 120.0° |
| C9 | C8 | C7 | C6 | 142.3° | 175.0° |
| C9 | C8 | C7 | H17 | 25.2° | 55.0° |
| C9 | C8 | H18 | H19 | 115.6° | 120.0° |
| C8 | C9 | H20 | H21 | 114.9° | 120.0° |
| C8 | C7 | C6 | H17 | 117.3° | 119.9° |
| C8 | C7 | C6 | N1 | 146.0° | 59.9° |
| C8 | C7 | C6 | O1 | 38.0° | 120.0° |
| C8 | C7 | N2 | H16 | 127.2° | 95.0° |
| C7 | C8 | H18 | H19 | 115.6° | 119.9° |
| C7 | C8 | C9 | H20 | 169.4° | 60.0° |
| C7 | C8 | C9 | H21 | 73.7° | 60.0° |
| C7 | C6 | N1 | O1 | 176.0° | 179.9° |
| C7 | C6 | N1 | C53 | 168.0° | 180.0° |
| C6 | C7 | N2 | H16 | 101.3° | 25.0° |
| C6 | C7 | C8 | H18 | 96.3° | 54.9° |
| C6 | C7 | C8 | H19 | 20.9° | 65.0° |
| C7 | C6 | N1 | H23 | 12.0° | 0.1° |
| C6 | N1 | C53 | H23 | 180.0° | 179.9° |
| C6 | N1 | C53 | C54 | 65.0° | 179.9° |
| N1 | C6 | C7 | H17 | 96.7° | 60.0° |
| C6 | N1 | C53 | H24 | 56.0° | 60.0° |
| C6 | N1 | C53 | H25 | 174.1° | 60.0° |
| C53 | N1 | C6 | O1 | 8.0° | 0.1° |
| N1 | C53 | C54 | H24 | 121.0° | 120.0° |
| N1 | C53 | C54 | H25 | 120.9° | 120.1° |
| N1 | C53 | C54 | C55 | 167.9° | 180.0° |
| N1 | C53 | H24 | H25 | 117.0° | 120.0° |
| N1 | C53 | C54 | H26 | 47.6° | 60.0° |
| N1 | C53 | C54 | H27 | 71.9° | 60.0° |
| O1 | C6 | C7 | H17 | 79.3° | 120.1° |
| O1 | C6 | N1 | H23 | 172.0° | 180.0° |
| C53 | C54 | C55 | H26 | 120.2° | 120.0° |
| C53 | C54 | C55 | H27 | 120.2° | 120.0° |
| C53 | C54 | C55 | O56 | 17.9° | 180.0° |
| C54 | C53 | N1 | H23 | 115.1° | 0.0° |
| C54 | C53 | H24 | H25 | 117.0° | 120.0° |
| C53 | C54 | H26 | H27 | 119.3° | 120.0° |
| C53 | C54 | C55 | H28 | 137.6° | 60.0° |
| C53 | C54 | C55 | H29 | 102.0° | 60.0° |
| C54 | C55 | O56 | H28 | 119.8° | 120.0° |
| C54 | C55 | O56 | H29 | 119.8° | 120.0° |
| C54 | C55 | O56 | C57 | 156.7° | 180.0° |
| C55 | C54 | C53 | H24 | 71.2° | 60.0° |
| C55 | C54 | C53 | H25 | 46.9° | 60.0° |
| C55 | C54 | H26 | H27 | 119.4° | 120.0° |
| C54 | C55 | H28 | H29 | 120.6° | 120.0° |
| C69 | C68 | O67 | H34 | 119.9° | 120.0° |
| C69 | C68 | O67 | H35 | 119.9° | 120.0° |
| C68 | C69 | O70 | H36 | 119.9° | 120.0° |
| C68 | C69 | O70 | H37 | 120.0° | 119.9° |
| C69 | C68 | O67 | C58 | 156.2° | 180.0° |
| C68 | C69 | O70 | C71 | 170.3° | 180.0° |
| C69 | C68 | H34 | H35 | 120.5° | 119.9° |
| C68 | C69 | H36 | H37 | 120.2° | 120.0° |
| O67 | C68 | C69 | O70 | 3.3° | 65.0° |
| C68 | O67 | C58 | C57 | 177.4° | 180.0° |
| C68 | O67 | C58 | H32 | 62.4° | 60.0° |
| C68 | O67 | C58 | H33 | 57.3° | 60.0° |
| O67 | C68 | H34 | H35 | 120.4° | 120.1° |
| O67 | C68 | C69 | H36 | 123.3° | 175.0° |
| O67 | C68 | C69 | H37 | 116.6° | 54.9° |
| C69 | O70 | C71 | C72 | 179.0° | 179.9° |
| O70 | C69 | C68 | H34 | 123.2° | 55.1° |
| O70 | C69 | C68 | H35 | 116.5° | 175.0° |
| O70 | C69 | H36 | H37 | 120.1° | 120.0° |
| C69 | O70 | C71 | H38 | 61.1° | 60.0° |
| C69 | O70 | C71 | H39 | 59.2° | 60.1° |
| O67 | C58 | C57 | H32 | 120.1° | 120.0° |
| O67 | C58 | C57 | H33 | 120.1° | 120.0° |
| O67 | C58 | C57 | O56 | 59.3° | 65.0° |
| O67 | C58 | C57 | H30 | 59.8° | 55.0° |
| O67 | C58 | C57 | H31 | 178.4° | 175.0° |
| O67 | C58 | H32 | H33 | 119.6° | 120.0° |
| C58 | O67 | C68 | H34 | 84.0° | 60.0° |
| C58 | O67 | C68 | H35 | 36.3° | 60.0° |
| C58 | C57 | O56 | C55 | 140.5° | 180.0° |
| C58 | C57 | O56 | H30 | 119.1° | 120.0° |
| C58 | C57 | O56 | H31 | 119.1° | 120.0° |
| C58 | C57 | H30 | H31 | 122.5° | 119.9° |
| C57 | C58 | H32 | H33 | 119.6° | 120.0° |
| O56 | C55 | C54 | H26 | 102.4° | 60.0° |
| O56 | C55 | C54 | H27 | 138.1° | 60.0° |
| O56 | C55 | H28 | H29 | 120.6° | 119.9° |
| C55 | O56 | C57 | H30 | 100.4° | 60.0° |
| C55 | O56 | C57 | H31 | 21.4° | 60.0° |
| O70 | C71 | C72 | H38 | 119.9° | 120.0° |
| O70 | C71 | C72 | H39 | 119.9° | 120.0° |
| O70 | C71 | C72 | C73 | 19.2° | 180.0° |
| C71 | O70 | C69 | H36 | 50.4° | 60.0° |
| C71 | O70 | C69 | H37 | 69.7° | 60.1° |
| O70 | C71 | H38 | H39 | 120.4° | 120.0° |
| O70 | C71 | C72 | H40 | 139.6° | 60.0° |
| O70 | C71 | C72 | H41 | 101.1° | 60.0° |
| C71 | C72 | C73 | H40 | 120.4° | 120.0° |
| C71 | C72 | C73 | H41 | 120.4° | 120.1° |
| C71 | C72 | C73 | N74 | 179.1° | 180.0° |
| C72 | C71 | H38 | H39 | 120.3° | 120.0° |
| C71 | C72 | H40 | H41 | 118.9° | 120.1° |
| C71 | C72 | C73 | H42 | 60.1° | 60.0° |
| C71 | C72 | C73 | H43 | 58.4° | 59.9° |
| C57 | O56 | C55 | H28 | 36.9° | 60.0° |
| C57 | O56 | C55 | H29 | 83.5° | 60.0° |
| O56 | C57 | H30 | H31 | 122.6° | 120.0° |
| O56 | C57 | C58 | H32 | 179.4° | 175.0° |
| O56 | C57 | C58 | H33 | 60.9° | 55.0° |
| C72 | C73 | N74 | H42 | 120.8° | 120.0° |
| C72 | C73 | N74 | H43 | 120.8° | 120.0° |
| C72 | C73 | N74 | C75 | 29.7° | 180.0° |
| C73 | C72 | C71 | H38 | 100.7° | 60.0° |
| C73 | C72 | C71 | H39 | 139.1° | 60.0° |
| C73 | C72 | H40 | H41 | 118.9° | 120.0° |
| C72 | C73 | H42 | H43 | 117.6° | 120.0° |
| C72 | C73 | N74 | H44 | 150.3° | 0.0° |
| C73 | N74 | C75 | O77 | 9.2° | 0.0° |
| C73 | N74 | C75 | H44 | 180.0° | 180.0° |
| C73 | N74 | C75 | C76 | 174.4° | 180.0° |
| N74 | C73 | C72 | H40 | 58.8° | 60.0° |
| N74 | C73 | C72 | H41 | 60.5° | 60.0° |
| N74 | C73 | H42 | H43 | 117.6° | 120.0° |
| O77 | C75 | N74 | C76 | 176.5° | 179.9° |
| O77 | C75 | C76 | C78 | 27.1° | 120.0° |
| O77 | C75 | C76 | N82 | 166.0° | 0.1° |
| O77 | C75 | N74 | H44 | 170.8° | 179.9° |
| O77 | C75 | C76 | H45 | 84.1° | 120.0° |
| N74 | C75 | C76 | C78 | 156.3° | 60.0° |
| N74 | C75 | C76 | N82 | 17.5° | 180.0° |
| C75 | N74 | C73 | H42 | 150.5° | 60.0° |
| C75 | N74 | C73 | H43 | 91.0° | 60.0° |
| N74 | C75 | C76 | H45 | 92.4° | 60.0° |
| C75 | C76 | C78 | N82 | 138.8° | 120.0° |
| C75 | C76 | C78 | H45 | 111.1° | 120.0° |
| C75 | C76 | N82 | H45 | 109.4° | 119.9° |
| C75 | C76 | C78 | C83 | 140.5° | 175.0° |
| C75 | C76 | N82 | C84 | 87.8° | 155.0° |
| C76 | C75 | N74 | H44 | 5.7° | 0.0° |
| C75 | C76 | C78 | H46 | 18.8° | 55.0° |
| C75 | C76 | C78 | H47 | 97.8° | 65.0° |
| C75 | C76 | N82 | H51 | 92.3° | 25.0° |
| C78 | C76 | N82 | H45 | 109.7° | 120.0° |
| C76 | C78 | C83 | H46 | 121.7° | 120.0° |
| C76 | C78 | C83 | H47 | 121.7° | 120.0° |
| C76 | C78 | C83 | C79 | 41.9° | 180.0° |
| C78 | C76 | N82 | C84 | 53.2° | 84.9° |
| C76 | C78 | H46 | H47 | 114.5° | 120.0° |
| C76 | C78 | C83 | H48 | 79.9° | 60.0° |
| C76 | C78 | C83 | H49 | 163.6° | 60.0° |
| C78 | C76 | N82 | H51 | 126.8° | 95.0° |
| N82 | C76 | C78 | C83 | 80.7° | 65.0° |
| C76 | N82 | C84 | H51 | 180.0° | 179.9° |
| C76 | N82 | C84 | O85 | 2.2° | 0.1° |
| C76 | N82 | C84 | C86 | 174.6° | 180.0° |
| N82 | C76 | C78 | H46 | 157.6° | 175.0° |
| N82 | C76 | C78 | H47 | 41.0° | 55.0° |
| C78 | C83 | C79 | O80 | 57.2° | 0.0° |
| C78 | C83 | C79 | H48 | 121.7° | 120.0° |
| C78 | C83 | C79 | H49 | 121.7° | 119.9° |
| C78 | C83 | C79 | O81 | 124.0° | 180.0° |
| C83 | C78 | C76 | H45 | 29.4° | 55.0° |
| C83 | C78 | H46 | H47 | 114.5° | 120.0° |
| C78 | C83 | H48 | H49 | 114.4° | 120.0° |
| O80 | C79 | C83 | O81 | 178.8° | 180.0° |
| O80 | C79 | C83 | H48 | 64.5° | 120.0° |
| O80 | C79 | C83 | H49 | 178.9° | 119.9° |
| O80 | C79 | O81 | H50 | 0.0° | 0.0° |
| C79 | C83 | C78 | H46 | 163.5° | 59.9° |
| C79 | C83 | C78 | H47 | 79.8° | 60.0° |
| C79 | C83 | H48 | H49 | 114.4° | 120.0° |
| C83 | C79 | O81 | H50 | 178.7° | 180.0° |
| N82 | C84 | O85 | C86 | 176.3° | 179.9° |
| N82 | C84 | C86 | C5 | 80.5° | 180.0° |
| C84 | N82 | C76 | H45 | 162.9° | 35.1° |
| N82 | C84 | C86 | H52 | 160.2° | 60.1° |
| N82 | C84 | C86 | H53 | 38.7° | 59.9° |
| O81 | C79 | C83 | H48 | 114.3° | 60.0° |
| O81 | C79 | C83 | H49 | 2.3° | 60.0° |
| O85 | C84 | C86 | C5 | 96.2° | 0.1° |
| O85 | C84 | N82 | H51 | 177.8° | 180.0° |
| O85 | C84 | C86 | H52 | 23.1° | 120.0° |
| O85 | C84 | C86 | H53 | 144.6° | 120.0° |
| C84 | C86 | C5 | H52 | 119.2° | 119.9° |
| C84 | C86 | C5 | H53 | 119.3° | 120.1° |
| C84 | C86 | C5 | C87 | 176.2° | 180.0° |
| C86 | C84 | N82 | H51 | 5.4° | 0.1° |
| C84 | C86 | H52 | H53 | 122.2° | 120.0° |
| C84 | C86 | C5 | H54 | 56.5° | 60.1° |
| C84 | C86 | C5 | H55 | 64.1° | 60.0° |
| C86 | C5 | C87 | C88 | 87.3° | 89.7° |
| C86 | C5 | C87 | H54 | 119.7° | 120.0° |
| C86 | C5 | C87 | H55 | 119.7° | 120.0° |
| C86 | C5 | C87 | C92 | 91.4° | 89.9° |
| C5 | C86 | H52 | H53 | 122.2° | 120.0° |
| C86 | C5 | H54 | H55 | 120.8° | 120.0° |
| C89 | C88 | C87 | H56 | 180.0° | 179.9° |
| C89 | C88 | C87 | C5 | 179.7° | 180.0° |
| C88 | C89 | C90 | H57 | 180.0° | 179.9° |
| C89 | C88 | C87 | C92 | 0.9° | 0.3° |
| C88 | C89 | C90 | C93 | 178.7° | 180.0° |
| C88 | C89 | C90 | C91 | 2.1° | 0.0° |
| C88 | C87 | C5 | C92 | 178.8° | 179.6° |
| C87 | C88 | C89 | C90 | 1.0° | 0.0° |
| C88 | C87 | C92 | C91 | 1.6° | 0.6° |
| C88 | C87 | C5 | H54 | 32.4° | 150.3° |
| C88 | C87 | C5 | H55 | 152.9° | 30.3° |
| C87 | C88 | C89 | H57 | 179.0° | 179.9° |
| C88 | C87 | C92 | H59 | 178.4° | 179.7° |
| C5 | C87 | C92 | C91 | 179.7° | 179.8° |
| C87 | C5 | C86 | H52 | 64.6° | 60.0° |
| C87 | C5 | C86 | H53 | 56.9° | 60.0° |
| C87 | C5 | H54 | H55 | 120.8° | 120.0° |
| C5 | C87 | C88 | H56 | 0.3° | 0.1° |
| C5 | C87 | C92 | H59 | 0.4° | 0.1° |
| C89 | C90 | C93 | C91 | 176.4° | 180.0° |
| C89 | C90 | C91 | C92 | 1.4° | 0.2° |
| C89 | C90 | C93 | C94 | 7.6° | 179.8° |
| C89 | C90 | C93 | S97 | 167.7° | 0.0° |
| C90 | C89 | C88 | H56 | 179.1° | 180.0° |
| C89 | C90 | C91 | H58 | 178.6° | 180.0° |
| C87 | C92 | C91 | C90 | 0.4° | 0.5° |
| C87 | C92 | C91 | H59 | 180.0° | 179.7° |
| C92 | C87 | C5 | H54 | 148.9° | 30.1° |
| C92 | C87 | C5 | H55 | 28.3° | 150.1° |
| C92 | C87 | C88 | H56 | 179.1° | 179.7° |
| C87 | C92 | C91 | H58 | 179.6° | 179.7° |
| C99 | C1 | C2 | H63 | 180.0° | 180.0° |
| C1 | C99 | C98 | H62 | 180.0° | 180.0° |
| C99 | C1 | C2 | C3 | 1.2° | 0.0° |
| C1 | C99 | C98 | C95 | 179.5° | 180.0° |
| C1 | C99 | C98 | C4 | 0.2° | 0.2° |
| C99 | C1 | C2 | H64 | 178.8° | 179.9° |
| C2 | C1 | C99 | C98 | 0.4° | 0.0° |
| C1 | C2 | C3 | H64 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.9° | 0.3° |
| C2 | C1 | C99 | H62 | 179.6° | 179.9° |
| C1 | C2 | C3 | H65 | 178.1° | 180.0° |
| C99 | C98 | C95 | C94 | 18.6° | 0.3° |
| C99 | C98 | C95 | C4 | 179.3° | 179.8° |
| C99 | C98 | C95 | C96 | 158.4° | 179.8° |
| C99 | C98 | C4 | C3 | 1.0° | 0.5° |
| C98 | C99 | C1 | H63 | 179.6° | 180.0° |
| C99 | C98 | C4 | H66 | 179.0° | 179.7° |
| C93 | C90 | C91 | C92 | 177.9° | 179.8° |
| C90 | C93 | C94 | S97 | 175.8° | 179.8° |
| C90 | C93 | C94 | C95 | 178.2° | 180.0° |
| C90 | C93 | S97 | C96 | 177.8° | 179.9° |
| C93 | C90 | C89 | H57 | 1.3° | 0.1° |
| C93 | C90 | C91 | H58 | 2.1° | 0.0° |
| C90 | C93 | C94 | H60 | 1.8° | 0.1° |
| C90 | C91 | C92 | H58 | 180.0° | 179.8° |
| C91 | C90 | C93 | C94 | 176.0° | 0.2° |
| C91 | C90 | C93 | S97 | 8.8° | 180.0° |
| C91 | C90 | C89 | H57 | 177.9° | 179.9° |
| C90 | C91 | C92 | H59 | 179.6° | 179.8° |
| C2 | C3 | C4 | C98 | 1.8° | 0.6° |
| C2 | C3 | C4 | H65 | 180.0° | 179.8° |
| C3 | C2 | C1 | H63 | 178.8° | 180.0° |
| C2 | C3 | C4 | H66 | 178.2° | 179.7° |
| C93 | C94 | C95 | H60 | 180.0° | 179.9° |
| C93 | C94 | C95 | C98 | 179.8° | 180.0° |
| C93 | C94 | C95 | C96 | 3.0° | 0.1° |
| C94 | C93 | S97 | C96 | 1.3° | 0.3° |
| C95 | C94 | C93 | S97 | 2.5° | 0.2° |
| C94 | C95 | C98 | C96 | 177.0° | 179.9° |
| C94 | C95 | C98 | C4 | 162.1° | 179.9° |
| C94 | C95 | C96 | S97 | 1.8° | 0.3° |
| C94 | C95 | C96 | H61 | 178.3° | 179.9° |
| C93 | S97 | C96 | C95 | 0.2° | 0.3° |
| S97 | C93 | C94 | H60 | 177.5° | 179.7° |
| C93 | S97 | C96 | H61 | 179.8° | 179.9° |
| C95 | C98 | C4 | C3 | 179.8° | 179.7° |
| C98 | C95 | C96 | S97 | 178.9° | 179.8° |
| C98 | C95 | C94 | H60 | 0.2° | 0.1° |
| C98 | C95 | C96 | H61 | 1.1° | 0.0° |
| C95 | C98 | C99 | H62 | 0.5° | 0.0° |
| C95 | C98 | C4 | H66 | 0.2° | 0.0° |
| C4 | C98 | C95 | C96 | 20.8° | 0.0° |
| C98 | C4 | C3 | H66 | 180.0° | 179.7° |
| C4 | C98 | C99 | H62 | 179.7° | 179.8° |
| C98 | C4 | C3 | H65 | 178.2° | 179.7° |
| C95 | C96 | S97 | H61 | 180.0° | 179.8° |
| C96 | C95 | C94 | H60 | 177.0° | 180.0° |
| C4 | C3 | C2 | H64 | 178.0° | 179.7° |
| H1 | C12 | C13 | H3 | 177.2° | 180.0° |
| H1 | C12 | C13 | H4 | 62.4° | 60.0° |
| H2 | C12 | C13 | H3 | 55.5° | 60.0° |
| H2 | C12 | C13 | H4 | 175.9° | 180.0° |
| H5 | C14 | C17 | H6 | 1.0° | 0.0° |
| H8 | C26 | C25 | H9 | 0.3° | 0.0° |
| H9 | C25 | C24 | H10 | 1.2° | 0.0° |
| H10 | C24 | C23 | H11 | 1.9° | 0.1° |
| H11 | C23 | C22 | H12 | 1.7° | 0.3° |
| H14 | C15 | C28 | H15 | 0.3° | 0.5° |
| H16 | N2 | C7 | H17 | 14.3° | 145.1° |
| H17 | C7 | C8 | H18 | 146.6° | 65.1° |
| H17 | C7 | C8 | H19 | 96.2° | 175.0° |
| H18 | C8 | C9 | H20 | 48.0° | 180.0° |
| H18 | C8 | C9 | H21 | 164.8° | 60.1° |
| H19 | C8 | C9 | H20 | 69.2° | 60.0° |
| H19 | C8 | C9 | H21 | 47.6° | 180.0° |
| H23 | N1 | C53 | H24 | 124.0° | 120.0° |
| H23 | N1 | C53 | H25 | 5.9° | 120.1° |
| H24 | C53 | C54 | H26 | 168.6° | 180.0° |
| H24 | C53 | C54 | H27 | 49.0° | 60.0° |
| H25 | C53 | C54 | H26 | 73.3° | 60.0° |
| H25 | C53 | C54 | H27 | 167.1° | 180.0° |
| H26 | C54 | C55 | H28 | 17.4° | 180.0° |
| H26 | C54 | C55 | H29 | 137.8° | 60.0° |
| H27 | C54 | C55 | H28 | 102.2° | 60.0° |
| H27 | C54 | C55 | H29 | 18.2° | 180.0° |
| H30 | C57 | C58 | H32 | 60.3° | 65.0° |
| H30 | C57 | C58 | H33 | 180.0° | 175.0° |
| H31 | C57 | C58 | H32 | 61.5° | 55.0° |
| H31 | C57 | C58 | H33 | 58.3° | 65.0° |
| H34 | C68 | C69 | H36 | 116.9° | 65.0° |
| H34 | C68 | C69 | H37 | 3.2° | 174.9° |
| H35 | C68 | C69 | H36 | 3.4° | 55.0° |
| H35 | C68 | C69 | H37 | 123.5° | 65.1° |
| H38 | C71 | C72 | H40 | 19.7° | 180.0° |
| H38 | C71 | C72 | H41 | 139.0° | 60.0° |
| H39 | C71 | C72 | H40 | 100.5° | 60.0° |
| H39 | C71 | C72 | H41 | 18.8° | 180.0° |
| H40 | C72 | C73 | H42 | 179.6° | 180.0° |
| H40 | C72 | C73 | H43 | 62.0° | 60.0° |
| H41 | C72 | C73 | H42 | 60.3° | 60.0° |
| H41 | C72 | C73 | H43 | 178.7° | NaN° |
| H42 | C73 | N74 | H44 | 29.5° | 120.0° |
| H43 | C73 | N74 | H44 | 88.9° | 120.0° |
| H45 | C76 | C78 | H46 | 92.3° | 65.0° |
| H45 | C76 | C78 | H47 | 151.1° | 175.0° |
| H45 | C76 | N82 | H51 | 17.1° | 145.0° |
| H46 | C78 | C83 | H48 | 41.8° | 180.0° |
| H46 | C78 | C83 | H49 | 74.7° | 60.0° |
| H47 | C78 | C83 | H48 | 158.4° | 60.0° |
| H47 | C78 | C83 | H49 | 41.9° | 180.0° |
| H52 | C86 | C5 | H54 | 175.7° | 180.0° |
| H52 | C86 | C5 | H55 | 55.1° | 60.0° |
| H53 | C86 | C5 | H54 | 62.8° | 60.0° |
| H53 | C86 | C5 | H55 | 176.6° | 179.9° |
| H56 | C88 | C89 | H57 | 1.0° | 0.0° |
| H58 | C91 | C92 | H59 | 0.4° | 0.0° |
| H62 | C99 | C1 | H63 | 0.4° | 0.1° |
| H63 | C1 | C2 | H64 | 1.3° | 0.1° |
| H64 | C2 | C3 | H65 | 1.9° | 0.1° |
| H65 | C3 | C4 | H66 | 1.8° | 0.0° |
