XIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| H59 | O67 | sing | 0.97Å | 0.95Å | |
| O69 | C66 | doub | 1.21Å | 1.18Å | |
| O67 | C66 | sing | 1.34Å | 1.40Å | |
| C66 | C45 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| N44 | C45 | sing | 1.47Å | 1.47Å | |
| N44 | C43 | sing | 1.35Å | 1.48Å | |
| C22 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| S14 | C15 | sing | 1.76Å | 1.83Å | |
| S14 | C13 | sing | 1.71Å | 1.82Å | |
| O20 | N19 | sing | 1.32Å | 1.41Å | |
| O70 | C43 | doub | 1.21Å | 1.19Å | |
| C43 | C42 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| N09 | C08 | sing | 1.35Å | 1.49Å | |
| N39 | C38 | sing | 1.47Å | 1.45Å | |
| C18 | N19 | sing | 1.48Å | 1.46Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C42 | C41 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C31 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C46 | C47 | sing | 1.51Å | 1.54Å | |
| N19 | O21 | doub | 1.32Å | 1.18Å | |
| S49 | C48 | sing | 1.71Å | 1.83Å | |
| S49 | C50 | sing | 1.76Å | 1.83Å | |
| C41 | C05 | sing | 1.53Å | 1.56Å | |
| C07 | C08 | sing | 1.51Å | 1.57Å | |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | C50 | doub | 1.40Å | 1.39Å | Aromatic |
| C58 | C57 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | O35 | doub | 1.21Å | 1.19Å | |
| C47 | C48 | doub | 1.47Å | 1.39Å | Aromatic |
| C47 | C61 | sing | 1.39Å | 1.41Å | Aromatic |
| C38 | C37 | sing | 1.51Å | 1.52Å | |
| C48 | N59 | sing | 1.37Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.47Å | 1.40Å | Aromatic |
| C13 | N24 | sing | 1.37Å | 1.32Å | Aromatic |
| C12 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C37 | N36 | sing | 1.35Å | 1.45Å | |
| C37 | O40 | doub | 1.21Å | 1.18Å | |
| C50 | C51 | sing | 1.40Å | 1.39Å | Aromatic |
| H40 | O32 | sing | 0.97Å | 0.95Å | |
| O32 | C31 | sing | 1.34Å | 1.40Å | |
| C31 | O34 | doub | 1.21Å | 1.18Å | |
| N36 | C05 | sing | 1.46Å | 1.45Å | |
| C57 | C53 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.58Å | |
| C05 | C04 | sing | 1.53Å | 1.56Å | |
| C61 | C62 | doub | 1.46Å | 1.41Å | Aromatic |
| C61 | C60 | sing | 1.47Å | 1.38Å | Aromatic |
| N59 | C60 | sing | 1.39Å | 1.37Å | Aromatic |
| C62 | C63 | sing | 1.36Å | 1.39Å | Aromatic |
| N24 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C60 | C65 | doub | 1.38Å | 1.42Å | Aromatic |
| C51 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.47Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.46Å | 1.41Å | Aromatic |
| C53 | C52 | sing | 1.39Å | 1.39Å | Aromatic |
| C53 | N54 | sing | 1.48Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C63 | C64 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C65 | C64 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
| O55 | N54 | sing | 1.32Å | 1.40Å | |
| N54 | O56 | doub | 1.32Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| C30 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N71 | sing | 1.35Å | 1.47Å | |
| N71 | C72 | sing | 1.46Å | 1.47Å | |
| C73 | C72 | sing | 1.53Å | 1.53Å | |
| C73 | C74 | sing | 1.51Å | 1.55Å | |
| O83 | N81 | doub | 1.32Å | 1.17Å | |
| C79 | C78 | doub | 1.38Å | 1.39Å | Aromatic |
| C79 | C80 | sing | 1.39Å | 1.39Å | Aromatic |
| C78 | C77 | sing | 1.40Å | 1.39Å | Aromatic |
| C72 | C93 | sing | 1.51Å | 1.51Å | |
| N81 | C80 | sing | 1.48Å | 1.46Å | |
| N81 | O82 | sing | 1.32Å | 1.41Å | |
| C80 | C84 | doub | 1.39Å | 1.39Å | Aromatic |
| C89 | C88 | doub | 1.46Å | 1.41Å | Aromatic |
| C89 | C90 | sing | 1.36Å | 1.39Å | Aromatic |
| O96 | C93 | doub | 1.21Å | 1.18Å | |
| C74 | C88 | sing | 1.39Å | 1.41Å | Aromatic |
| C74 | C75 | doub | 1.47Å | 1.38Å | Aromatic |
| C93 | O94 | sing | 1.34Å | 1.40Å | |
| C77 | S76 | sing | 1.76Å | 1.82Å | |
| C77 | C85 | doub | 1.40Å | 1.39Å | Aromatic |
| S76 | C75 | sing | 1.71Å | 1.82Å | |
| C88 | C87 | sing | 1.47Å | 1.37Å | Aromatic |
| C90 | C91 | doub | 1.39Å | 1.39Å | Aromatic |
| C75 | N86 | sing | 1.37Å | 1.33Å | Aromatic |
| O94 | H58 | sing | 0.97Å | 0.95Å | |
| C84 | C85 | sing | 1.38Å | 1.39Å | Aromatic |
| C87 | N86 | sing | 1.38Å | 1.37Å | Aromatic |
| C87 | C92 | doub | 1.38Å | 1.42Å | Aromatic |
| C91 | C92 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C29 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| N24 | H8 | sing | 0.97Å | 1.00Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C41 | H19 | sing | 1.09Å | 1.10Å | |
| C42 | H20 | sing | 1.09Å | 1.10Å | |
| C42 | H21 | sing | 1.09Å | 1.10Å | |
| N44 | H22 | sing | 0.97Å | 1.00Å | |
| C45 | H23 | sing | 1.09Å | 1.10Å | |
| C46 | H24 | sing | 1.09Å | 1.10Å | |
| C46 | H25 | sing | 1.09Å | 1.10Å | |
| C62 | H26 | sing | 1.08Å | 1.08Å | |
| C63 | H27 | sing | 1.08Å | 1.08Å | |
| C64 | H28 | sing | 1.08Å | 1.08Å | |
| C65 | H29 | sing | 1.08Å | 1.08Å | |
| N59 | H30 | sing | 0.97Å | 1.00Å | |
| C51 | H31 | sing | 1.08Å | 1.08Å | |
| C52 | H32 | sing | 1.08Å | 1.08Å | |
| C57 | H33 | sing | 1.08Å | 1.08Å | |
| C58 | H34 | sing | 1.08Å | 1.08Å | |
| N36 | H35 | sing | 0.97Å | 1.00Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| N39 | H38 | sing | 1.01Å | 1.00Å | |
| N39 | H39 | sing | 1.01Å | 1.00Å | |
| C04 | H41 | sing | 1.09Å | 1.10Å | |
| C04 | H42 | sing | 1.09Å | 1.10Å | |
| C03 | H43 | sing | 1.09Å | 1.10Å | |
| C03 | H44 | sing | 1.09Å | 1.10Å | |
| N71 | H45 | sing | 0.97Å | 1.00Å | |
| C72 | H46 | sing | 1.09Å | 1.10Å | |
| C73 | H47 | sing | 1.09Å | 1.10Å | |
| C73 | H48 | sing | 1.09Å | 1.10Å | |
| C89 | H49 | sing | 1.08Å | 1.08Å | |
| C90 | H50 | sing | 1.08Å | 1.08Å | |
| C91 | H51 | sing | 1.08Å | 1.08Å | |
| C92 | H52 | sing | 1.08Å | 1.08Å | |
| N86 | H53 | sing | 0.97Å | 1.00Å | |
| C78 | H54 | sing | 1.08Å | 1.08Å | |
| C79 | H55 | sing | 1.08Å | 1.08Å | |
| C84 | H56 | sing | 1.08Å | 1.08Å | |
| C85 | H57 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H59 | O67 | C66 | 109.5° | 117.0° |
| O69 | C66 | O67 | 119.9° | 120.0° |
| O69 | C66 | C45 | 120.0° | 120.0° |
| O67 | C66 | C45 | 119.9° | 120.0° |
| C66 | C45 | N44 | 109.4° | 109.4° |
| C66 | C45 | C46 | 109.4° | 109.5° |
| C66 | C45 | H23 | 109.4° | 109.5° |
| C22 | C23 | C15 | 119.9° | 119.8° |
| C23 | C22 | C18 | 120.1° | 120.2° |
| C23 | C22 | H3 | 120.0° | 119.9° |
| C22 | C23 | H4 | 120.0° | 120.1° |
| C23 | C15 | S14 | 119.9° | 120.1° |
| C23 | C15 | C16 | 120.1° | 119.7° |
| C15 | C23 | H4 | 120.1° | 120.1° |
| C45 | N44 | C43 | 120.0° | 120.0° |
| N44 | C45 | C46 | 109.4° | 109.4° |
| C45 | N44 | H22 | 120.0° | 120.0° |
| N44 | C45 | H23 | 110.0° | 109.5° |
| N44 | C43 | O70 | 120.0° | 120.0° |
| N44 | C43 | C42 | 119.9° | 120.0° |
| C43 | N44 | H22 | 120.0° | 120.0° |
| C22 | C18 | N19 | 119.9° | 119.9° |
| C22 | C18 | C17 | 120.0° | 120.3° |
| C18 | C22 | H3 | 120.0° | 119.9° |
| C45 | C46 | C47 | 112.3° | 109.5° |
| C46 | C45 | H23 | 109.2° | 109.5° |
| C45 | C46 | H24 | 108.8° | 109.5° |
| C45 | C46 | H25 | 108.8° | 109.4° |
| C15 | S14 | C13 | 109.5° | 100.0° |
| S14 | C15 | C16 | 119.9° | 120.2° |
| S14 | C13 | C12 | 126.0° | 125.8° |
| S14 | C13 | N24 | 125.9° | 125.7° |
| O20 | N19 | C18 | 120.1° | 120.0° |
| O20 | N19 | O21 | 120.0° | 120.0° |
| O70 | C43 | C42 | 119.9° | 120.0° |
| C43 | C42 | C41 | 112.3° | 109.4° |
| C43 | C42 | H20 | 108.8° | 109.5° |
| C43 | C42 | H21 | 108.8° | 109.5° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C15 | C16 | H2 | 120.0° | 120.1° |
| C10 | N09 | C08 | 120.1° | 120.0° |
| N09 | C10 | C11 | 109.6° | 109.5° |
| N09 | C10 | C31 | 109.5° | 109.5° |
| N09 | C10 | H1 | 110.0° | 109.5° |
| C10 | N09 | H13 | 120.0° | 120.0° |
| N09 | C08 | C07 | 120.0° | 120.0° |
| N09 | C08 | O35 | 119.8° | 120.0° |
| C08 | N09 | H13 | 120.0° | 120.0° |
| N39 | C38 | C37 | 110.5° | 109.4° |
| N39 | C38 | H36 | 109.2° | 109.4° |
| N39 | C38 | H37 | 109.2° | 109.4° |
| C38 | N39 | H38 | 109.5° | 111.0° |
| C38 | N39 | H39 | 109.4° | 111.0° |
| N19 | C18 | C17 | 120.1° | 119.9° |
| C18 | N19 | O21 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.2° |
| C18 | C17 | H7 | 120.0° | 119.9° |
| C42 | C41 | C05 | 112.3° | 109.5° |
| C42 | C41 | H18 | 108.7° | 109.4° |
| C42 | C41 | H19 | 108.8° | 109.5° |
| C41 | C42 | H20 | 108.7° | 109.4° |
| C41 | C42 | H21 | 108.7° | 109.5° |
| C11 | C10 | C31 | 109.4° | 109.5° |
| C10 | C11 | C12 | 112.2° | 109.5° |
| C11 | C10 | H1 | 109.0° | 109.4° |
| C10 | C11 | H11 | 108.8° | 109.5° |
| C10 | C11 | H12 | 108.8° | 109.5° |
| C10 | C31 | O32 | 119.9° | 120.0° |
| C10 | C31 | O34 | 119.9° | 120.0° |
| C31 | C10 | H1 | 109.4° | 109.5° |
| C11 | C12 | C13 | 126.0° | 126.6° |
| C11 | C12 | C26 | 126.1° | 126.6° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C46 | C47 | C48 | 125.8° | 126.5° |
| C46 | C47 | C61 | 125.9° | 126.6° |
| C47 | C46 | H24 | 108.8° | 109.5° |
| C47 | C46 | H25 | 108.8° | 109.5° |
| C48 | S49 | C50 | 109.3° | 100.0° |
| S49 | C48 | C47 | 126.1° | 125.8° |
| S49 | C48 | N59 | 126.1° | 125.7° |
| S49 | C50 | C58 | 120.0° | 120.2° |
| S49 | C50 | C51 | 120.0° | 120.1° |
| C41 | C05 | N36 | 109.5° | 109.5° |
| C41 | C05 | C06 | 109.5° | 109.5° |
| C41 | C05 | C04 | 109.4° | 109.5° |
| C05 | C41 | H18 | 108.8° | 109.5° |
| C05 | C41 | H19 | 108.7° | 109.5° |
| C08 | C07 | C06 | 112.1° | 109.5° |
| C07 | C08 | O35 | 120.1° | 120.0° |
| C08 | C07 | H14 | 108.8° | 109.5° |
| C08 | C07 | H15 | 108.8° | 109.5° |
| C07 | C06 | C05 | 112.4° | 109.4° |
| C06 | C07 | H14 | 108.8° | 109.5° |
| C06 | C07 | H15 | 108.8° | 109.5° |
| C07 | C06 | H16 | 108.7° | 109.5° |
| C07 | C06 | H17 | 108.7° | 109.5° |
| C17 | C16 | H2 | 120.1° | 120.1° |
| C16 | C17 | H7 | 120.0° | 119.9° |
| C50 | C58 | C57 | 120.0° | 119.8° |
| C58 | C50 | C51 | 120.0° | 119.7° |
| C50 | C58 | H34 | 120.0° | 120.1° |
| C58 | C57 | C53 | 119.9° | 120.1° |
| C58 | C57 | H33 | 120.0° | 119.9° |
| C57 | C58 | H34 | 120.0° | 120.1° |
| C48 | C47 | C61 | 107.7° | 106.8° |
| C47 | C48 | N59 | 107.8° | 108.4° |
| C47 | C61 | C62 | 134.2° | 134.1° |
| C47 | C61 | C60 | 105.7° | 107.2° |
| C38 | C37 | N36 | 120.1° | 120.0° |
| C38 | C37 | O40 | 119.9° | 120.0° |
| C37 | C38 | H36 | 109.2° | 109.5° |
| C37 | C38 | H37 | 109.2° | 109.5° |
| C48 | N59 | C60 | 110.3° | 109.4° |
| C48 | N59 | H30 | 124.8° | 125.3° |
| C12 | C13 | N24 | 107.6° | 108.5° |
| C13 | C12 | C26 | 107.8° | 106.8° |
| C13 | N24 | C25 | 110.2° | 109.5° |
| C13 | N24 | H8 | 124.9° | 125.3° |
| C12 | C26 | C25 | 106.1° | 107.1° |
| C12 | C26 | C27 | 133.4° | 134.1° |
| N36 | C37 | O40 | 120.0° | 120.0° |
| C37 | N36 | C05 | 120.0° | 120.0° |
| C37 | N36 | H35 | 120.0° | 120.0° |
| C50 | C51 | C52 | 119.9° | 119.8° |
| C50 | C51 | H31 | 120.0° | 120.1° |
| H40 | O32 | C31 | 109.5° | 117.0° |
| O32 | C31 | O34 | 120.1° | 120.0° |
| N36 | C05 | C06 | 109.5° | 109.4° |
| N36 | C05 | C04 | 109.4° | 109.5° |
| C05 | N36 | H35 | 120.0° | 119.9° |
| C57 | C53 | C52 | 120.1° | 120.3° |
| C57 | C53 | N54 | 119.9° | 119.8° |
| C53 | C57 | H33 | 120.0° | 119.9° |
| C06 | C05 | C04 | 109.5° | 109.4° |
| C05 | C06 | H16 | 108.7° | 109.5° |
| C05 | C06 | H17 | 108.7° | 109.4° |
| C05 | C04 | C03 | 112.3° | 109.5° |
| C05 | C04 | H41 | 108.8° | 109.4° |
| C05 | C04 | H42 | 108.8° | 109.5° |
| C62 | C61 | C60 | 120.0° | 118.7° |
| C61 | C62 | C63 | 120.0° | 118.9° |
| C61 | C62 | H26 | 120.0° | 120.6° |
| C61 | C60 | N59 | 108.5° | 108.1° |
| C61 | C60 | C65 | 120.0° | 118.6° |
| N59 | C60 | C65 | 131.4° | 133.3° |
| C60 | N59 | H30 | 124.8° | 125.3° |
| C62 | C63 | C64 | 120.0° | 121.2° |
| C63 | C62 | H26 | 120.0° | 120.6° |
| C62 | C63 | H27 | 120.0° | 119.4° |
| N24 | C25 | C26 | 108.3° | 108.1° |
| N24 | C25 | C30 | 131.2° | 133.3° |
| C25 | N24 | H8 | 124.9° | 125.3° |
| C60 | C65 | C64 | 120.0° | 120.5° |
| C60 | C65 | H29 | 120.0° | 119.8° |
| C51 | C52 | C53 | 120.0° | 120.2° |
| C52 | C51 | H31 | 120.0° | 120.1° |
| C51 | C52 | H32 | 120.0° | 119.9° |
| C25 | C26 | C27 | 120.0° | 118.8° |
| C26 | C25 | C30 | 120.0° | 118.6° |
| C26 | C27 | C28 | 120.0° | 118.9° |
| C26 | C27 | H10 | 120.0° | 120.6° |
| C52 | C53 | N54 | 119.9° | 119.9° |
| C53 | C52 | H32 | 120.0° | 120.0° |
| C53 | N54 | O55 | 120.0° | 120.0° |
| C53 | N54 | O56 | 120.0° | 120.0° |
| C04 | C03 | C02 | 112.3° | 109.5° |
| C03 | C04 | H41 | 108.7° | 109.5° |
| C03 | C04 | H42 | 108.7° | 109.5° |
| C04 | C03 | H43 | 108.8° | 109.5° |
| C04 | C03 | H44 | 108.7° | 109.5° |
| C63 | C64 | C65 | 120.0° | 122.2° |
| C64 | C63 | H27 | 120.0° | 119.4° |
| C63 | C64 | H28 | 120.0° | 118.9° |
| C25 | C30 | C29 | 120.0° | 120.5° |
| C25 | C30 | H9 | 120.0° | 119.8° |
| C65 | C64 | H28 | 120.0° | 118.9° |
| C64 | C65 | H29 | 120.0° | 119.8° |
| C27 | C28 | C29 | 120.1° | 121.1° |
| C27 | C28 | H5 | 120.0° | 119.4° |
| C28 | C27 | H10 | 120.0° | 120.5° |
| O55 | N54 | O56 | 120.0° | 120.0° |
| C03 | C02 | O01 | 119.9° | 120.0° |
| C03 | C02 | N71 | 119.9° | 120.0° |
| C02 | C03 | H43 | 108.8° | 109.5° |
| C02 | C03 | H44 | 108.8° | 109.5° |
| C30 | C29 | C28 | 119.9° | 122.2° |
| C30 | C29 | H6 | 120.1° | 118.9° |
| C29 | C30 | H9 | 120.0° | 119.7° |
| C29 | C28 | H5 | 120.0° | 119.5° |
| C28 | C29 | H6 | 120.0° | 118.9° |
| O01 | C02 | N71 | 120.2° | 120.0° |
| C02 | N71 | C72 | 120.0° | 120.0° |
| C02 | N71 | H45 | 120.0° | 120.0° |
| N71 | C72 | C73 | 109.6° | 109.5° |
| N71 | C72 | C93 | 109.5° | 109.5° |
| C72 | N71 | H45 | 120.0° | 120.0° |
| N71 | C72 | H46 | 110.0° | 109.5° |
| C72 | C73 | C74 | 112.3° | 109.5° |
| C73 | C72 | C93 | 109.4° | 109.5° |
| C73 | C72 | H46 | 109.1° | 109.5° |
| C72 | C73 | H47 | 108.8° | 109.5° |
| C72 | C73 | H48 | 108.7° | 109.5° |
| C73 | C74 | C88 | 126.2° | 126.6° |
| C73 | C74 | C75 | 126.0° | 126.6° |
| C74 | C73 | H47 | 108.8° | 109.5° |
| C74 | C73 | H48 | 108.8° | 109.5° |
| O83 | N81 | C80 | 120.0° | 119.9° |
| O83 | N81 | O82 | 120.1° | 120.0° |
| C78 | C79 | C80 | 120.0° | 120.1° |
| C79 | C78 | C77 | 120.0° | 119.9° |
| C79 | C78 | H54 | 120.0° | 120.0° |
| C78 | C79 | H55 | 120.0° | 120.0° |
| C79 | C80 | N81 | 120.0° | 119.8° |
| C79 | C80 | C84 | 120.0° | 120.3° |
| C80 | C79 | H55 | 120.0° | 119.9° |
| C78 | C77 | S76 | 120.0° | 120.2° |
| C78 | C77 | C85 | 119.9° | 119.7° |
| C77 | C78 | H54 | 120.0° | 120.1° |
| C72 | C93 | O96 | 120.0° | 120.0° |
| C72 | C93 | O94 | 119.9° | 120.0° |
| C93 | C72 | H46 | 109.3° | 109.4° |
| C80 | N81 | O82 | 119.9° | 120.1° |
| N81 | C80 | C84 | 119.9° | 119.9° |
| C80 | C84 | C85 | 120.0° | 120.2° |
| C80 | C84 | H56 | 120.0° | 119.9° |
| C88 | C89 | C90 | 120.1° | 118.9° |
| C89 | C88 | C74 | 132.7° | 134.1° |
| C89 | C88 | C87 | 119.8° | 118.8° |
| C88 | C89 | H49 | 119.9° | 120.6° |
| C89 | C90 | C91 | 119.9° | 121.1° |
| C90 | C89 | H49 | 119.9° | 120.6° |
| C89 | C90 | H50 | 120.0° | 119.4° |
| O96 | C93 | O94 | 120.1° | 120.0° |
| C88 | C74 | C75 | 107.8° | 106.8° |
| C74 | C88 | C87 | 106.2° | 107.1° |
| C74 | C75 | S76 | 125.9° | 125.7° |
| C74 | C75 | N86 | 107.7° | 108.5° |
| C93 | O94 | H58 | 109.5° | 117.0° |
| S76 | C77 | C85 | 120.0° | 120.2° |
| C77 | S76 | C75 | 109.5° | 100.0° |
| C77 | C85 | C84 | 120.0° | 119.9° |
| C77 | C85 | H57 | 120.0° | 120.1° |
| S76 | C75 | N86 | 125.9° | 125.8° |
| C88 | C87 | N86 | 108.2° | 108.1° |
| C88 | C87 | C92 | 120.1° | 118.6° |
| C90 | C91 | C92 | 120.0° | 122.2° |
| C91 | C90 | H50 | 120.0° | 119.4° |
| C90 | C91 | H51 | 120.0° | 119.0° |
| C75 | N86 | C87 | 110.2° | 109.5° |
| C75 | N86 | H53 | 124.9° | 125.3° |
| C85 | C84 | H56 | 120.0° | 120.0° |
| C84 | C85 | H57 | 120.0° | 120.0° |
| N86 | C87 | C92 | 130.4° | 133.3° |
| C87 | N86 | H53 | 124.9° | 125.2° |
| C87 | C92 | C91 | 119.9° | 120.5° |
| C87 | C92 | H52 | 120.0° | 119.8° |
| C92 | C91 | H51 | 120.0° | 118.8° |
| C91 | C92 | H52 | 120.1° | 119.8° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.4° | 109.5° |
| H16 | C06 | H17 | 109.5° | 109.5° |
| H18 | C41 | H19 | 109.5° | 109.5° |
| H20 | C42 | H21 | 109.5° | 109.5° |
| H24 | C46 | H25 | 109.5° | 109.5° |
| H36 | C38 | H37 | 109.5° | 109.5° |
| H38 | N39 | H39 | 109.5° | 110.9° |
| H41 | C04 | H42 | 109.5° | 109.5° |
| H43 | C03 | H44 | 109.5° | 109.4° |
| H47 | C73 | H48 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H59 | O67 | C66 | O69 | 0.0° | 0.0° |
| H59 | O67 | C66 | C45 | 176.3° | 180.0° |
| O69 | C66 | O67 | C45 | 176.3° | 179.9° |
| O69 | C66 | C45 | N44 | 51.3° | 0.0° |
| O69 | C66 | C45 | C46 | 68.6° | 120.0° |
| O69 | C66 | C45 | H23 | 171.9° | 120.0° |
| O67 | C66 | C45 | N44 | 132.4° | 180.0° |
| O67 | C66 | C45 | C46 | 107.7° | 60.1° |
| O67 | C66 | C45 | H23 | 11.8° | 60.0° |
| C66 | C45 | N44 | C46 | 119.9° | 120.0° |
| C66 | C45 | N44 | H23 | 120.2° | 120.0° |
| C66 | C45 | N44 | C43 | 123.3° | 85.0° |
| C66 | C45 | C46 | H23 | 119.7° | 120.1° |
| C66 | C45 | C46 | C47 | 84.8° | 175.0° |
| C66 | C45 | N44 | H22 | 56.7° | 95.0° |
| C66 | C45 | C46 | H24 | 154.8° | 64.9° |
| C66 | C45 | C46 | H25 | 35.6° | 55.0° |
| C22 | C23 | C15 | H4 | 180.0° | 179.3° |
| C23 | C22 | C18 | H3 | 180.0° | 179.5° |
| C22 | C23 | C15 | S14 | 176.1° | 179.5° |
| C22 | C23 | C15 | C16 | 0.0° | 0.5° |
| C23 | C22 | C18 | N19 | 179.4° | 179.5° |
| C23 | C22 | C18 | C17 | 0.1° | 0.5° |
| C15 | C23 | C22 | C18 | 0.1° | 0.7° |
| C23 | C15 | S14 | C16 | 176.1° | 180.0° |
| C23 | C15 | S14 | C13 | 142.6° | 95.0° |
| C23 | C15 | C16 | C17 | 0.0° | 0.0° |
| C23 | C15 | C16 | H2 | 180.0° | 179.8° |
| C15 | C23 | C22 | H3 | 179.9° | 179.8° |
| C45 | N44 | C43 | H22 | 180.0° | 180.0° |
| N44 | C45 | C46 | H23 | 120.5° | 120.0° |
| C45 | N44 | C43 | O70 | 32.3° | 0.0° |
| C45 | N44 | C43 | C42 | 151.7° | 180.0° |
| N44 | C45 | C46 | C47 | 155.3° | 65.0° |
| N44 | C45 | C46 | H24 | 34.9° | 55.0° |
| N44 | C45 | C46 | H25 | 84.3° | 175.0° |
| C43 | N44 | C45 | C46 | 116.9° | 155.0° |
| N44 | C43 | O70 | C42 | 176.0° | 180.0° |
| N44 | C43 | C42 | C41 | 176.4° | 180.0° |
| N44 | C43 | C42 | H20 | 55.9° | 60.0° |
| N44 | C43 | C42 | H21 | 63.2° | 60.0° |
| C43 | N44 | C45 | H23 | 3.1° | 35.0° |
| C22 | C18 | N19 | O20 | 6.5° | 0.1° |
| C22 | C18 | N19 | C17 | 179.3° | 179.9° |
| C22 | C18 | N19 | O21 | 174.1° | 180.0° |
| C22 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C22 | C23 | H4 | 179.9° | 180.0° |
| C22 | C18 | C17 | H7 | 179.9° | 180.0° |
| C45 | C46 | C47 | H24 | 120.4° | 120.0° |
| C45 | C46 | C47 | H25 | 120.4° | 119.9° |
| C45 | C46 | C47 | C48 | 134.1° | 90.0° |
| C45 | C46 | C47 | C61 | 55.9° | 89.7° |
| C46 | C45 | N44 | H22 | 63.1° | 25.0° |
| C45 | C46 | H24 | H25 | 118.7° | 119.9° |
| S14 | C15 | C16 | C17 | 176.1° | 180.0° |
| C15 | S14 | C13 | C12 | 159.3° | 175.0° |
| C15 | S14 | C13 | N24 | 11.1° | 5.0° |
| S14 | C15 | C16 | H2 | 3.9° | 0.2° |
| S14 | C15 | C23 | H4 | 3.9° | 0.2° |
| C13 | S14 | C15 | C16 | 41.3° | 85.0° |
| S14 | C13 | C12 | C11 | 10.2° | 0.3° |
| S14 | C13 | C12 | N24 | 171.9° | 180.0° |
| S14 | C13 | C12 | C26 | 171.9° | 180.0° |
| S14 | C13 | N24 | C25 | 171.9° | 180.0° |
| S14 | C13 | N24 | H8 | 8.2° | 0.1° |
| O20 | N19 | C18 | O21 | 179.4° | 180.0° |
| O20 | N19 | C18 | C17 | 172.8° | 180.0° |
| O70 | C43 | C42 | C41 | 0.4° | 0.1° |
| O70 | C43 | C42 | H20 | 120.1° | 120.0° |
| O70 | C43 | C42 | H21 | 120.8° | 120.0° |
| O70 | C43 | N44 | H22 | 147.7° | 180.0° |
| C43 | C42 | C41 | H20 | 120.4° | 119.9° |
| C43 | C42 | C41 | H21 | 120.4° | 120.0° |
| C43 | C42 | C41 | C05 | 143.0° | 180.0° |
| C43 | C42 | C41 | H18 | 22.6° | 60.0° |
| C43 | C42 | C41 | H19 | 96.6° | 59.9° |
| C43 | C42 | H20 | H21 | 118.7° | 120.1° |
| C42 | C43 | N44 | H22 | 28.3° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C15 | C16 | C17 | H2 | 180.0° | 179.8° |
| C16 | C15 | C23 | H4 | 180.0° | 179.7° |
| C15 | C16 | C17 | H7 | 179.9° | 179.8° |
| C10 | N09 | C08 | H13 | 180.0° | 180.0° |
| N09 | C10 | C11 | C31 | 120.1° | 120.0° |
| N09 | C10 | C11 | H1 | 120.4° | 120.0° |
| N09 | C10 | C31 | H1 | 120.5° | 120.1° |
| N09 | C10 | C11 | C12 | 133.1° | 65.0° |
| C10 | N09 | C08 | C07 | 169.1° | 180.0° |
| C10 | N09 | C08 | O35 | 8.4° | 0.1° |
| N09 | C10 | C31 | O32 | 128.2° | 179.9° |
| N09 | C10 | C31 | O34 | 55.5° | 0.0° |
| N09 | C10 | C11 | H11 | 106.5° | 55.0° |
| N09 | C10 | C11 | H12 | 12.7° | 175.0° |
| C08 | N09 | C10 | C11 | 130.6° | 155.0° |
| C08 | N09 | C10 | C31 | 10.5° | 85.0° |
| N09 | C08 | C07 | O35 | 177.5° | 180.0° |
| N09 | C08 | C07 | C06 | 151.5° | 180.0° |
| C08 | N09 | C10 | H1 | 109.6° | 35.1° |
| N09 | C08 | C07 | H14 | 31.1° | 60.0° |
| N09 | C08 | C07 | H15 | 88.0° | 60.0° |
| N39 | C38 | C37 | H36 | 120.2° | 120.0° |
| N39 | C38 | C37 | H37 | 120.1° | 119.9° |
| N39 | C38 | C37 | N36 | 144.6° | 180.0° |
| N39 | C38 | C37 | O40 | 38.4° | 0.0° |
| N39 | C38 | H36 | H37 | 119.5° | 119.9° |
| C38 | N39 | H38 | H39 | 120.0° | 124.0° |
| N19 | C18 | C17 | C16 | 179.4° | 180.0° |
| N19 | C18 | C22 | H3 | 0.6° | 0.1° |
| N19 | C18 | C17 | H7 | 0.6° | 0.1° |
| C17 | C18 | N19 | O21 | 6.6° | 0.0° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C18 | C22 | H3 | 179.9° | 180.0° |
| C42 | C41 | C05 | H18 | 120.4° | 119.9° |
| C42 | C41 | C05 | H19 | 120.4° | 120.0° |
| C42 | C41 | C05 | N36 | 55.4° | 180.0° |
| C42 | C41 | C05 | C06 | 175.5° | 60.0° |
| C42 | C41 | C05 | C04 | 64.5° | 60.0° |
| C42 | C41 | H18 | H19 | 118.7° | 120.0° |
| C41 | C42 | H20 | H21 | 118.7° | 120.0° |
| C11 | C10 | C31 | H1 | 119.3° | 119.9° |
| C10 | C11 | C12 | H11 | 120.4° | 120.0° |
| C10 | C11 | C12 | H12 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 105.2° | 89.7° |
| C10 | C11 | C12 | C26 | 72.3° | 89.9° |
| C11 | C10 | C31 | O32 | 111.7° | 59.9° |
| C11 | C10 | C31 | O34 | 64.6° | 120.0° |
| C10 | C11 | H11 | H12 | 118.7° | 120.0° |
| C11 | C10 | N09 | H13 | 49.4° | 25.0° |
| C31 | C10 | C11 | C12 | 13.0° | 175.0° |
| C10 | C31 | O32 | H40 | 176.3° | 179.9° |
| C10 | C31 | O32 | O34 | 176.3° | 180.0° |
| C31 | C10 | C11 | H11 | 133.5° | 65.0° |
| C31 | C10 | C11 | H12 | 107.4° | 55.0° |
| C31 | C10 | N09 | H13 | 169.4° | 95.0° |
| C11 | C12 | C13 | C26 | 177.9° | 179.7° |
| C11 | C12 | C13 | N24 | 177.9° | 179.7° |
| C11 | C12 | C26 | C25 | 177.9° | 179.7° |
| C11 | C12 | C26 | C27 | 10.9° | 0.3° |
| C12 | C11 | C10 | H1 | 106.5° | 55.1° |
| C12 | C11 | H11 | H12 | 118.7° | 120.0° |
| C46 | C47 | C48 | S49 | 5.4° | 0.1° |
| C46 | C47 | C48 | C61 | 171.5° | 179.8° |
| C46 | C47 | C48 | N59 | 171.5° | 179.8° |
| C46 | C47 | C61 | C62 | 5.1° | 0.0° |
| C46 | C47 | C61 | C60 | 171.4° | 180.0° |
| C47 | C46 | C45 | H23 | 34.8° | 55.0° |
| C47 | C46 | H24 | H25 | 118.7° | 120.0° |
| C48 | S49 | C50 | C58 | 111.4° | 95.3° |
| S49 | C48 | C47 | N59 | 176.9° | 179.9° |
| S49 | C48 | C47 | C61 | 176.9° | 179.7° |
| C48 | S49 | C50 | C51 | 67.2° | 85.0° |
| S49 | C48 | N59 | C60 | 176.9° | 179.7° |
| S49 | C48 | N59 | H30 | 3.2° | 0.1° |
| S49 | C50 | C58 | C51 | 178.6° | 179.7° |
| S49 | C50 | C58 | C57 | 178.7° | 179.7° |
| C50 | S49 | C48 | C47 | 151.5° | 175.1° |
| C50 | S49 | C48 | N59 | 24.9° | 5.0° |
| S49 | C50 | C51 | C52 | 178.6° | 180.0° |
| S49 | C50 | C51 | H31 | 1.4° | 0.0° |
| S49 | C50 | C58 | H34 | 1.3° | 0.0° |
| C41 | C05 | C06 | C07 | 43.7° | 60.0° |
| C41 | C05 | N36 | C37 | 114.1° | 180.0° |
| C41 | C05 | N36 | C06 | 120.1° | 120.0° |
| C41 | C05 | N36 | C04 | 119.9° | 120.0° |
| C41 | C05 | C06 | C04 | 120.0° | 120.0° |
| C41 | C05 | C04 | C03 | 166.3° | 65.0° |
| C41 | C05 | C06 | H16 | 76.8° | 180.0° |
| C41 | C05 | C06 | H17 | 164.1° | 60.0° |
| C05 | C41 | H18 | H19 | 118.7° | 120.0° |
| C05 | C41 | C42 | H20 | 96.6° | 60.0° |
| C05 | C41 | C42 | H21 | 22.6° | 60.0° |
| C41 | C05 | N36 | H35 | 65.9° | 0.0° |
| C41 | C05 | C04 | H41 | 45.8° | 175.0° |
| C41 | C05 | C04 | H42 | 73.3° | 55.0° |
| C08 | C07 | C06 | H14 | 120.4° | 120.0° |
| C08 | C07 | C06 | H15 | 120.4° | 120.0° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C07 | C08 | N09 | H13 | 10.9° | 0.0° |
| C08 | C07 | H14 | H15 | 118.8° | 120.0° |
| C08 | C07 | C06 | H16 | 59.5° | 60.0° |
| C08 | C07 | C06 | H17 | 59.7° | 60.0° |
| C06 | C07 | C08 | O35 | 31.0° | 0.0° |
| C07 | C06 | C05 | N36 | 76.4° | 60.0° |
| C07 | C06 | C05 | H16 | 120.4° | 120.0° |
| C07 | C06 | C05 | H17 | 120.4° | 120.0° |
| C07 | C06 | C05 | C04 | 163.6° | 180.0° |
| C06 | C07 | H14 | H15 | 118.8° | 120.0° |
| C07 | C06 | H16 | H17 | 118.7° | 120.0° |
| C50 | C58 | C57 | H34 | 180.0° | 179.8° |
| C50 | C58 | C57 | C53 | 0.1° | 0.5° |
| C58 | C50 | C51 | C52 | 0.0° | 0.3° |
| C58 | C50 | C51 | H31 | 180.0° | 179.7° |
| C50 | C58 | C57 | H33 | 179.9° | 179.7° |
| C57 | C58 | C50 | C51 | 0.1° | 0.5° |
| C58 | C57 | C53 | H33 | 180.0° | 179.8° |
| C58 | C57 | C53 | C52 | 0.1° | 0.3° |
| C58 | C57 | C53 | N54 | 176.2° | 179.8° |
| O35 | C08 | N09 | H13 | 171.6° | 180.0° |
| O35 | C08 | C07 | H14 | 151.4° | 120.0° |
| O35 | C08 | C07 | H15 | 89.5° | 120.0° |
| C48 | C47 | C61 | C62 | 176.5° | 179.7° |
| C48 | C47 | C61 | C60 | 0.0° | 0.3° |
| C47 | C48 | N59 | C60 | 0.1° | 0.4° |
| C48 | C47 | C46 | H24 | 105.4° | 30.0° |
| C48 | C47 | C46 | H25 | 13.7° | 150.0° |
| C47 | C48 | N59 | H30 | 179.9° | 179.8° |
| C61 | C47 | C48 | N59 | 0.0° | 0.4° |
| C47 | C61 | C62 | C60 | 176.1° | 180.0° |
| C47 | C61 | C60 | N59 | 0.0° | 0.0° |
| C47 | C61 | C62 | C63 | 176.2° | 180.0° |
| C47 | C61 | C60 | C65 | 177.2° | 180.0° |
| C61 | C47 | C46 | H24 | 64.5° | 150.3° |
| C61 | C47 | C46 | H25 | 176.3° | 30.3° |
| C47 | C61 | C62 | H26 | 3.8° | 0.1° |
| C38 | C37 | N36 | O40 | 177.0° | 180.0° |
| C38 | C37 | N36 | C05 | 179.3° | 180.0° |
| C38 | C37 | N36 | H35 | 0.7° | 0.0° |
| C37 | C38 | H36 | H37 | 119.6° | 120.1° |
| C37 | C38 | N39 | H38 | 180.0° | 180.0° |
| C37 | C38 | N39 | H39 | 60.0° | 56.1° |
| C48 | N59 | C60 | C61 | 0.1° | 0.3° |
| C48 | N59 | C60 | H30 | 180.0° | 179.8° |
| C48 | N59 | C60 | C65 | 176.8° | 179.7° |
| C12 | C13 | N24 | C25 | 0.0° | 0.0° |
| C13 | C12 | C26 | C25 | 0.0° | 0.0° |
| C13 | C12 | C26 | C27 | 171.2° | 180.0° |
| C12 | C13 | N24 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 15.2° | 150.3° |
| C13 | C12 | C11 | H12 | 134.3° | 30.4° |
| N24 | C13 | C12 | C26 | 0.0° | 0.0° |
| C13 | N24 | C25 | H8 | 180.0° | 179.9° |
| C13 | N24 | C25 | C26 | 0.1° | 0.0° |
| C13 | N24 | C25 | C30 | 171.5° | 180.0° |
| C12 | C26 | C25 | N24 | 0.1° | 0.0° |
| C12 | C26 | C25 | C27 | 172.6° | 180.0° |
| C12 | C26 | C25 | C30 | 172.6° | 180.0° |
| C12 | C26 | C27 | C28 | 170.2° | 179.9° |
| C12 | C26 | C27 | H10 | 9.8° | 0.0° |
| C26 | C12 | C11 | H11 | 167.3° | 30.0° |
| C26 | C12 | C11 | H12 | 48.2° | 150.0° |
| C37 | N36 | C05 | H35 | 180.0° | 180.0° |
| C37 | N36 | C05 | C06 | 5.9° | 60.0° |
| C37 | N36 | C05 | C04 | 126.0° | 60.0° |
| N36 | C37 | C38 | H36 | 95.2° | 60.0° |
| N36 | C37 | C38 | H37 | 24.5° | 60.0° |
| O40 | C37 | N36 | C05 | 2.3° | 0.0° |
| O40 | C37 | N36 | H35 | 177.7° | 180.0° |
| O40 | C37 | C38 | H36 | 81.8° | 120.0° |
| O40 | C37 | C38 | H37 | 158.5° | 120.0° |
| C50 | C51 | C52 | H31 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 0.0° | 0.0° |
| C50 | C51 | C52 | H32 | 180.0° | 180.0° |
| C51 | C50 | C58 | H34 | 179.9° | 179.7° |
| H40 | O32 | C31 | O34 | 0.0° | 0.1° |
| O32 | C31 | C10 | H1 | 7.6° | 60.0° |
| O34 | C31 | C10 | H1 | 176.0° | 120.0° |
| N36 | C05 | C06 | C04 | 120.0° | 120.0° |
| N36 | C05 | C04 | C03 | 46.3° | 55.0° |
| N36 | C05 | C06 | H16 | 163.2° | 59.9° |
| N36 | C05 | C06 | H17 | 44.1° | 180.0° |
| N36 | C05 | C41 | H18 | 175.8° | 60.0° |
| N36 | C05 | C41 | H19 | 65.0° | 60.0° |
| N36 | C05 | C04 | H41 | 74.1° | 65.0° |
| N36 | C05 | C04 | H42 | 166.8° | 175.1° |
| C57 | C53 | C52 | C51 | 0.1° | 0.0° |
| C57 | C53 | C52 | N54 | 176.3° | 180.0° |
| C57 | C53 | N54 | O55 | 79.4° | 0.0° |
| C57 | C53 | N54 | O56 | 102.3° | 180.0° |
| C57 | C53 | C52 | H32 | 180.0° | 180.0° |
| C53 | C57 | C58 | H34 | 179.8° | 179.7° |
| C06 | C05 | C04 | C03 | 73.7° | 175.0° |
| C05 | C06 | C07 | H14 | 59.7° | 60.0° |
| C05 | C06 | C07 | H15 | 59.5° | 60.0° |
| C05 | C06 | H16 | H17 | 118.6° | 120.0° |
| C06 | C05 | C41 | H18 | 64.1° | 60.0° |
| C06 | C05 | C41 | H19 | 55.0° | 180.0° |
| C06 | C05 | N36 | H35 | 174.1° | 120.1° |
| C06 | C05 | C04 | H41 | 165.9° | 55.0° |
| C06 | C05 | C04 | H42 | 46.7° | 65.0° |
| C05 | C04 | C03 | H41 | 120.4° | 120.0° |
| C05 | C04 | C03 | H42 | 120.5° | 120.0° |
| C05 | C04 | C03 | C02 | 153.3° | 180.0° |
| C04 | C05 | C06 | H16 | 43.2° | 60.0° |
| C04 | C05 | C06 | H17 | 75.9° | 60.0° |
| C04 | C05 | C41 | H18 | 55.9° | 180.0° |
| C04 | C05 | C41 | H19 | 175.1° | 60.0° |
| C04 | C05 | N36 | H35 | 54.0° | 120.0° |
| C05 | C04 | H41 | H42 | 118.7° | 120.0° |
| C05 | C04 | C03 | H43 | 86.2° | 60.0° |
| C05 | C04 | C03 | H44 | 32.9° | 60.0° |
| C62 | C61 | C60 | N59 | 177.2° | 180.0° |
| C61 | C62 | C63 | H26 | 180.0° | 180.0° |
| C62 | C61 | C60 | C65 | 0.1° | 0.0° |
| C61 | C62 | C63 | C64 | 0.1° | 0.0° |
| C61 | C62 | C63 | H27 | 179.9° | 180.0° |
| C61 | C60 | N59 | C65 | 176.8° | 180.0° |
| C60 | C61 | C62 | C63 | 0.1° | 0.0° |
| C61 | C60 | C65 | C64 | 0.1° | 0.0° |
| C60 | C61 | C62 | H26 | 179.9° | 180.0° |
| C61 | C60 | C65 | H29 | 179.9° | 180.0° |
| C61 | C60 | N59 | H30 | 179.9° | 180.0° |
| N59 | C60 | C65 | C64 | 176.4° | 180.0° |
| N59 | C60 | C65 | H29 | 3.6° | 0.0° |
| C62 | C63 | C64 | H27 | 180.0° | 180.0° |
| C62 | C63 | C64 | C65 | 0.1° | 0.0° |
| C62 | C63 | C64 | H28 | 179.9° | 180.0° |
| N24 | C25 | C26 | C30 | 172.7° | 180.0° |
| N24 | C25 | C26 | C27 | 172.6° | 180.0° |
| N24 | C25 | C30 | C29 | 170.7° | 180.0° |
| N24 | C25 | C30 | H9 | 9.3° | 0.1° |
| C60 | C65 | C64 | C63 | 0.1° | 0.1° |
| C60 | C65 | C64 | H29 | 180.0° | 179.9° |
| C60 | C65 | C64 | H28 | 179.9° | 180.0° |
| C65 | C60 | N59 | H30 | 3.3° | 0.0° |
| C51 | C52 | C53 | H32 | 180.0° | 180.0° |
| C51 | C52 | C53 | N54 | 176.3° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C25 | C30 | C29 | 0.0° | 0.1° |
| C26 | C25 | N24 | H8 | 179.9° | 179.9° |
| C26 | C25 | C30 | H9 | 180.0° | 180.0° |
| C25 | C26 | C27 | H10 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.0° | 0.0° |
| C26 | C27 | C28 | H10 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C26 | C27 | C28 | H5 | 180.0° | 180.0° |
| C52 | C53 | N54 | O55 | 104.3° | 180.0° |
| C52 | C53 | N54 | O56 | 74.0° | 0.0° |
| C53 | C52 | C51 | H31 | 180.0° | 180.0° |
| C52 | C53 | C57 | H33 | 179.9° | 180.0° |
| C53 | N54 | O55 | O56 | 178.3° | 180.0° |
| N54 | C53 | C52 | H32 | 3.7° | 0.1° |
| N54 | C53 | C57 | H33 | 3.8° | 0.0° |
| C04 | C03 | C02 | H43 | 120.5° | 120.0° |
| C04 | C03 | C02 | H44 | 120.4° | 120.0° |
| C04 | C03 | C02 | O01 | 89.1° | 0.0° |
| C04 | C03 | C02 | N71 | 89.3° | 180.0° |
| C03 | C04 | H41 | H42 | 118.7° | 120.0° |
| C04 | C03 | H43 | H44 | 118.7° | 120.0° |
| C63 | C64 | C65 | H28 | 180.0° | 180.0° |
| C64 | C63 | C62 | H26 | 179.9° | 180.0° |
| C63 | C64 | C65 | H29 | 179.8° | 180.0° |
| C25 | C30 | C29 | H9 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 0.0° | 0.0° |
| C25 | C30 | C29 | H6 | 180.0° | 180.0° |
| C30 | C25 | N24 | H8 | 8.5° | 0.1° |
| C65 | C64 | C63 | H27 | 179.9° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.1° |
| C27 | C28 | C29 | H5 | 180.0° | 180.0° |
| C27 | C28 | C29 | H6 | 180.0° | 180.0° |
| C03 | C02 | O01 | N71 | 178.3° | 180.0° |
| C03 | C02 | N71 | C72 | 148.8° | 180.0° |
| C02 | C03 | C04 | H41 | 32.9° | 60.0° |
| C02 | C03 | C04 | H42 | 86.2° | 60.0° |
| C02 | C03 | H43 | H44 | 118.7° | 119.9° |
| C03 | C02 | N71 | H45 | 31.2° | 0.0° |
| C30 | C29 | C28 | H6 | 180.0° | 180.0° |
| C30 | C29 | C28 | H5 | 180.0° | 180.0° |
| C28 | C29 | C30 | H9 | 180.0° | 179.9° |
| C29 | C28 | C27 | H10 | 180.0° | 179.9° |
| O01 | C02 | N71 | C72 | 32.9° | 0.0° |
| O01 | C02 | C03 | H43 | 150.5° | 120.1° |
| O01 | C02 | C03 | H44 | 31.3° | 120.0° |
| O01 | C02 | N71 | H45 | 147.1° | 180.0° |
| C02 | N71 | C72 | H45 | 180.0° | 180.0° |
| C02 | N71 | C72 | C73 | 42.7° | 155.0° |
| C02 | N71 | C72 | C93 | 162.7° | 84.9° |
| N71 | C02 | C03 | H43 | 31.2° | 60.0° |
| N71 | C02 | C03 | H44 | 150.3° | 60.0° |
| C02 | N71 | C72 | H46 | 77.2° | 35.0° |
| N71 | C72 | C73 | C93 | 120.0° | 120.0° |
| N71 | C72 | C73 | H46 | 120.4° | 120.0° |
| N71 | C72 | C73 | C74 | 171.5° | 65.0° |
| N71 | C72 | C93 | H46 | 120.5° | 120.0° |
| N71 | C72 | C93 | O96 | 98.2° | 0.1° |
| N71 | C72 | C93 | O94 | 81.4° | 180.0° |
| N71 | C72 | C73 | H47 | 51.1° | 55.0° |
| N71 | C72 | C73 | H48 | 68.0° | 175.0° |
| C72 | C73 | C74 | H47 | 120.5° | 120.0° |
| C72 | C73 | C74 | H48 | 120.4° | 120.0° |
| C73 | C72 | C93 | H46 | 119.4° | 120.0° |
| C73 | C72 | C93 | O96 | 21.9° | 120.0° |
| C72 | C73 | C74 | C88 | 118.7° | 90.0° |
| C72 | C73 | C74 | C75 | 60.6° | 90.4° |
| C73 | C72 | C93 | O94 | 158.5° | 60.0° |
| C73 | C72 | N71 | H45 | 137.4° | 25.0° |
| C72 | C73 | H47 | H48 | 118.7° | 120.0° |
| C74 | C73 | C72 | C93 | 68.4° | 175.0° |
| C73 | C74 | C88 | C89 | 13.9° | 0.1° |
| C73 | C74 | C88 | C75 | 179.5° | 179.7° |
| C73 | C74 | C75 | S76 | 9.1° | 0.0° |
| C73 | C74 | C88 | C87 | 179.4° | 180.0° |
| C73 | C74 | C75 | N86 | 179.4° | 179.9° |
| C74 | C73 | C72 | H46 | 51.1° | 55.0° |
| C74 | C73 | H47 | H48 | 118.7° | 120.0° |
| O83 | N81 | C80 | C79 | 3.4° | 180.0° |
| O83 | N81 | C80 | O82 | 178.9° | 180.0° |
| O83 | N81 | C80 | C84 | 178.4° | 0.0° |
| C78 | C79 | C80 | H55 | 180.0° | 179.9° |
| C79 | C78 | C77 | H54 | 180.0° | 179.9° |
| C78 | C79 | C80 | N81 | 178.1° | 180.0° |
| C78 | C79 | C80 | C84 | 0.1° | 0.0° |
| C79 | C78 | C77 | S76 | 176.2° | 180.0° |
| C79 | C78 | C77 | C85 | 0.0° | 0.4° |
| C80 | C79 | C78 | C77 | 0.1° | 0.1° |
| C79 | C80 | N81 | C84 | 178.2° | 180.0° |
| C79 | C80 | N81 | O82 | 175.5° | 0.0° |
| C79 | C80 | C84 | C85 | 0.1° | 0.3° |
| C80 | C79 | C78 | H54 | 179.9° | 180.0° |
| C79 | C80 | C84 | H56 | 179.9° | 179.9° |
| C78 | C77 | S76 | C85 | 176.1° | 179.6° |
| C78 | C77 | S76 | C75 | 84.3° | 95.4° |
| C78 | C77 | C85 | C84 | 0.1° | 0.6° |
| C77 | C78 | C79 | H55 | 179.9° | 180.0° |
| C78 | C77 | C85 | H57 | 179.9° | 179.7° |
| C72 | C93 | O96 | O94 | 179.6° | 179.9° |
| C72 | C93 | O94 | H58 | 179.6° | 179.9° |
| C93 | C72 | N71 | H45 | 17.4° | 95.0° |
| C93 | C72 | C73 | H47 | 171.1° | 65.0° |
| C93 | C72 | C73 | H48 | 52.0° | 55.0° |
| N81 | C80 | C84 | C85 | 178.1° | 179.7° |
| N81 | C80 | C79 | H55 | 1.9° | 0.1° |
| N81 | C80 | C84 | H56 | 1.9° | 0.0° |
| O82 | N81 | C80 | C84 | 2.7° | 180.0° |
| C80 | C84 | C85 | C77 | 0.1° | 0.6° |
| C80 | C84 | C85 | H56 | 180.0° | 179.8° |
| C84 | C80 | C79 | H55 | 179.9° | 179.9° |
| C80 | C84 | C85 | H57 | 179.9° | 179.7° |
| C88 | C89 | C90 | H49 | 180.0° | 180.0° |
| C89 | C88 | C74 | C87 | 166.7° | 179.9° |
| C89 | C88 | C74 | C75 | 166.6° | 179.8° |
| C88 | C89 | C90 | C91 | 0.0° | 0.0° |
| C89 | C88 | C87 | N86 | 168.7° | 180.0° |
| C89 | C88 | C87 | C92 | 0.3° | 0.0° |
| C88 | C89 | C90 | H50 | 180.0° | 180.0° |
| C90 | C89 | C88 | C74 | 165.1° | 179.9° |
| C90 | C89 | C88 | C87 | 0.2° | 0.0° |
| C89 | C90 | C91 | H50 | 180.0° | 180.0° |
| C89 | C90 | C91 | C92 | 0.0° | 0.0° |
| C89 | C90 | C91 | H51 | 180.0° | 180.0° |
| O96 | C93 | O94 | H58 | 0.0° | 0.0° |
| O96 | C93 | C72 | H46 | 141.3° | 120.0° |
| C88 | C74 | C75 | S76 | 171.4° | 179.7° |
| C88 | C74 | C75 | N86 | 0.0° | 0.5° |
| C74 | C88 | C87 | N86 | 0.1° | 0.0° |
| C74 | C88 | C87 | C92 | 168.5° | 179.9° |
| C88 | C74 | C73 | H47 | 120.8° | 30.0° |
| C88 | C74 | C73 | H48 | 1.7° | 150.0° |
| C74 | C88 | C89 | H49 | 14.9° | 0.1° |
| C74 | C75 | S76 | C77 | 118.6° | 174.4° |
| C74 | C75 | S76 | N86 | 169.9° | 179.8° |
| C75 | C74 | C88 | C87 | 0.1° | 0.3° |
| C74 | C75 | N86 | C87 | 0.0° | 0.4° |
| C75 | C74 | C73 | H47 | 59.8° | 149.7° |
| C75 | C74 | C73 | H48 | 178.9° | 29.7° |
| C74 | C75 | N86 | H53 | 180.0° | 179.7° |
| O94 | C93 | C72 | H46 | 39.1° | 60.0° |
| C77 | S76 | C75 | N86 | 51.3° | 5.8° |
| S76 | C77 | C85 | C84 | 176.2° | 179.7° |
| S76 | C77 | C78 | H54 | 3.8° | 0.1° |
| S76 | C77 | C85 | H57 | 3.8° | 0.0° |
| C85 | C77 | S76 | C75 | 91.9° | 85.0° |
| C77 | C85 | C84 | H57 | 180.0° | 179.7° |
| C85 | C77 | C78 | H54 | 180.0° | 179.7° |
| C77 | C85 | C84 | H56 | 179.9° | 179.7° |
| S76 | C75 | N86 | C87 | 171.5° | 179.7° |
| S76 | C75 | N86 | H53 | 8.5° | 0.1° |
| C88 | C87 | N86 | C75 | 0.1° | 0.3° |
| C88 | C87 | N86 | C92 | 166.8° | 179.9° |
| C88 | C87 | C92 | C91 | 0.2° | 0.1° |
| C87 | C88 | C89 | H49 | 179.8° | 180.0° |
| C88 | C87 | C92 | H52 | 179.8° | 180.0° |
| C88 | C87 | N86 | H53 | 180.0° | 179.9° |
| C90 | C91 | C92 | C87 | 0.1° | 0.1° |
| C90 | C91 | C92 | H51 | 180.0° | 179.9° |
| C91 | C90 | C89 | H49 | 180.0° | 180.0° |
| C90 | C91 | C92 | H52 | 179.9° | 180.0° |
| C75 | N86 | C87 | H53 | 180.0° | 179.8° |
| C75 | N86 | C87 | C92 | 166.9° | 179.8° |
| N86 | C87 | C92 | C91 | 165.7° | 180.0° |
| N86 | C87 | C92 | H52 | 14.3° | 0.1° |
| C87 | C92 | C91 | H52 | 180.0° | 179.9° |
| C87 | C92 | C91 | H51 | 179.9° | 180.0° |
| C92 | C87 | N86 | H53 | 13.2° | 0.0° |
| C92 | C91 | C90 | H50 | 180.0° | 180.0° |
| H1 | C10 | C11 | H11 | 13.9° | 175.0° |
| H1 | C10 | C11 | H12 | 133.1° | 65.0° |
| H1 | C10 | N09 | H13 | 70.4° | 145.0° |
| H2 | C16 | C17 | H7 | 0.1° | 0.0° |
| H3 | C22 | C23 | H4 | 0.1° | 0.5° |
| H5 | C28 | C29 | H6 | 0.0° | 0.0° |
| H5 | C28 | C27 | H10 | 0.0° | 0.0° |
| H6 | C29 | C30 | H9 | 0.0° | 0.0° |
| H14 | C07 | C06 | H16 | 179.9° | 180.0° |
| H14 | C07 | C06 | H17 | 60.7° | 60.0° |
| H15 | C07 | C06 | H16 | 60.9° | 60.0° |
| H15 | C07 | C06 | H17 | 179.9° | 180.0° |
| H18 | C41 | C42 | H20 | 143.0° | 180.0° |
| H18 | C41 | C42 | H21 | 97.9° | 60.0° |
| H19 | C41 | C42 | H20 | 23.9° | 60.0° |
| H19 | C41 | C42 | H21 | 143.0° | 180.0° |
| H22 | N44 | C45 | H23 | 176.9° | 145.0° |
| H23 | C45 | C46 | H24 | 85.6° | 175.0° |
| H23 | C45 | C46 | H25 | 155.2° | 65.0° |
| H26 | C62 | C63 | H27 | 0.1° | 0.0° |
| H27 | C63 | C64 | H28 | 0.1° | 0.0° |
| H28 | C64 | C65 | H29 | 0.1° | 0.1° |
| H31 | C51 | C52 | H32 | 0.0° | 0.0° |
| H33 | C57 | C58 | H34 | 0.1° | 0.1° |
| H36 | C38 | N39 | H38 | 59.9° | 60.0° |
| H36 | C38 | N39 | H39 | 60.1° | 176.1° |
| H37 | C38 | N39 | H38 | 59.8° | 60.0° |
| H37 | C38 | N39 | H39 | 179.8° | 63.9° |
| H41 | C04 | C03 | H43 | 153.3° | 180.0° |
| H41 | C04 | C03 | H44 | 87.5° | 60.0° |
| H42 | C04 | C03 | H43 | 34.2° | 60.0° |
| H42 | C04 | C03 | H44 | 153.4° | 180.0° |
| H45 | N71 | C72 | H46 | 102.8° | 145.0° |
| H46 | C72 | C73 | H47 | 69.3° | 175.0° |
| H46 | C72 | C73 | H48 | 171.6° | 65.0° |
| H49 | C89 | C90 | H50 | 0.0° | 0.0° |
| H50 | C90 | C91 | H51 | 0.0° | 0.0° |
| H51 | C91 | C92 | H52 | 0.1° | 0.0° |
| H54 | C78 | C79 | H55 | 0.0° | 0.1° |
| H56 | C84 | C85 | H57 | 0.1° | 0.1° |
