WEP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O63 | C62 | doub | 1.22Å | 1.22Å | |
| C80 | N61 | sing | 1.46Å | 1.47Å | |
| C62 | N61 | sing | 1.35Å | 1.37Å | |
| C62 | C64 | sing | 1.41Å | 1.42Å | |
| N68 | C64 | sing | 1.36Å | 1.37Å | Aromatic |
| N68 | C67 | sing | 1.37Å | 1.36Å | Aromatic |
| N61 | C60 | sing | 1.36Å | 1.37Å | |
| C64 | C65 | doub | 1.41Å | 1.42Å | Aromatic |
| C67 | C66 | doub | 1.36Å | 1.36Å | Aromatic |
| C60 | C59 | doub | 1.37Å | 1.36Å | |
| C65 | C66 | sing | 1.39Å | 1.39Å | Aromatic |
| C65 | C59 | sing | 1.46Å | 1.47Å | |
| C66 | C70 | sing | 1.51Å | 1.52Å | |
| N6 | C5 | doub | 1.29Å | 1.29Å | Aromatic |
| N6 | C2 | sing | 1.31Å | 1.32Å | Aromatic |
| C5 | S4 | sing | 1.71Å | 1.71Å | Aromatic |
| C59 | C51 | sing | 1.48Å | 1.49Å | |
| O56 | S55 | doub | 1.42Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| S4 | C3 | sing | 1.76Å | 1.77Å | Aromatic |
| C70 | N71 | sing | 1.46Å | 1.46Å | |
| C51 | C52 | doub | 1.40Å | 1.40Å | Aromatic |
| C51 | C50 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| O57 | S55 | doub | 1.42Å | 1.43Å | |
| C52 | C53 | sing | 1.37Å | 1.38Å | Aromatic |
| S55 | C58 | sing | 1.81Å | 1.81Å | |
| S55 | C54 | sing | 1.81Å | 1.85Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| N71 | C50 | sing | 1.39Å | 1.39Å | |
| N71 | C72 | sing | 1.39Å | 1.42Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C50 | C49 | doub | 1.40Å | 1.41Å | Aromatic |
| N77 | C72 | doub | 1.32Å | 1.34Å | Aromatic |
| N77 | C76 | sing | 1.32Å | 1.33Å | Aromatic |
| C53 | C54 | sing | 1.51Å | 1.52Å | |
| C53 | C48 | doub | 1.40Å | 1.43Å | Aromatic |
| C72 | C73 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C76 | C75 | doub | 1.38Å | 1.39Å | Aromatic |
| C49 | C48 | sing | 1.39Å | 1.40Å | Aromatic |
| C73 | F79 | sing | 1.35Å | 1.35Å | |
| C73 | C74 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | C46 | sing | 1.48Å | 1.49Å | |
| C10 | C13 | sing | 1.51Å | 1.53Å | |
| C75 | C74 | sing | 1.39Å | 1.39Å | Aromatic |
| C75 | F78 | sing | 1.35Å | 1.35Å | |
| C30 | C28 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.46Å | 1.46Å | |
| N45 | C46 | sing | 1.35Å | 1.34Å | |
| N45 | C44 | sing | 1.47Å | 1.46Å | |
| C46 | O47 | doub | 1.22Å | 1.20Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | C39 | sing | 1.53Å | 1.53Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.53Å | 1.52Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| O25 | C24 | doub | 1.21Å | 1.22Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C31 | sing | 1.53Å | 1.53Å | |
| C28 | C26 | sing | 1.53Å | 1.56Å | |
| N14 | C15 | sing | 1.35Å | 1.34Å | |
| O16 | C15 | doub | 1.21Å | 1.20Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| N32 | C26 | sing | 1.47Å | 1.49Å | |
| N32 | C33 | sing | 1.35Å | 1.36Å | |
| C35 | C33 | sing | 1.51Å | 1.51Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.51Å | 1.53Å | |
| C24 | N23 | sing | 1.35Å | 1.35Å | |
| C33 | O34 | doub | 1.21Å | 1.21Å | |
| N23 | C17 | sing | 1.47Å | 1.47Å | |
| N23 | C22 | sing | 1.47Å | 1.47Å | |
| C17 | C19 | sing | 1.54Å | 1.54Å | |
| C22 | C20 | sing | 1.55Å | 1.54Å | |
| C19 | C20 | sing | 1.55Å | 1.56Å | |
| C20 | O81 | sing | 1.43Å | 1.44Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H45 | sing | 1.09Å | 1.10Å | |
| C44 | H46 | sing | 1.09Å | 1.10Å | |
| C49 | H47 | sing | 1.08Å | 1.08Å | |
| C52 | H48 | sing | 1.08Å | 1.08Å | |
| C54 | H49 | sing | 1.09Å | 1.10Å | |
| C54 | H50 | sing | 1.09Å | 1.10Å | |
| C58 | H51 | sing | 1.09Å | 1.10Å | |
| C58 | H52 | sing | 1.09Å | 1.10Å | |
| C58 | H53 | sing | 1.09Å | 1.10Å | |
| C60 | H54 | sing | 1.08Å | 1.08Å | |
| C67 | H55 | sing | 1.08Å | 1.08Å | |
| C70 | H56 | sing | 1.09Å | 1.10Å | |
| C70 | H57 | sing | 1.09Å | 1.10Å | |
| C74 | H58 | sing | 1.08Å | 1.08Å | |
| C76 | H59 | sing | 1.08Å | 1.08Å | |
| C80 | H60 | sing | 1.09Å | 1.10Å | |
| C80 | H61 | sing | 1.09Å | 1.10Å | |
| C80 | H62 | sing | 1.09Å | 1.10Å | |
| N14 | H63 | sing | 0.97Å | 1.00Å | |
| N32 | H64 | sing | 0.97Å | 1.00Å | |
| N45 | H65 | sing | 0.97Å | 1.00Å | |
| N68 | H69 | sing | 0.97Å | 1.00Å | |
| O81 | H66 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O63 | C62 | N61 | 122.5° | 121.1° |
| O63 | C62 | C64 | 119.8° | 121.1° |
| C80 | N61 | C62 | 117.8° | 118.0° |
| C80 | N61 | C60 | 117.9° | 118.0° |
| N61 | C80 | H60 | 109.5° | 109.5° |
| N61 | C80 | H61 | 109.4° | 109.5° |
| N61 | C80 | H62 | 109.5° | 109.5° |
| N61 | C62 | C64 | 117.6° | 117.7° |
| C62 | N61 | C60 | 124.3° | 124.0° |
| C62 | C64 | N68 | 133.4° | 133.4° |
| C62 | C64 | C65 | 118.9° | 119.7° |
| C64 | N68 | C67 | 107.5° | 108.7° |
| N68 | C64 | C65 | 107.6° | 106.9° |
| C64 | N68 | H69 | 126.3° | 125.7° |
| N68 | C67 | C66 | 110.8° | 109.4° |
| N68 | C67 | H55 | 124.6° | 125.3° |
| C67 | N68 | H69 | 126.3° | 125.6° |
| N61 | C60 | C59 | 122.1° | 122.1° |
| N61 | C60 | H54 | 118.9° | 119.0° |
| C64 | C65 | C66 | 107.0° | 107.4° |
| C64 | C65 | C59 | 120.8° | 120.1° |
| C67 | C66 | C65 | 107.0° | 107.5° |
| C67 | C66 | C70 | 126.6° | 125.1° |
| C66 | C67 | H55 | 124.6° | 125.3° |
| C60 | C59 | C65 | 116.2° | 116.2° |
| C60 | C59 | C51 | 121.7° | 120.8° |
| C59 | C60 | H54 | 119.0° | 118.9° |
| C66 | C65 | C59 | 132.2° | 132.4° |
| C65 | C66 | C70 | 126.1° | 127.4° |
| C65 | C59 | C51 | 122.1° | 123.0° |
| C66 | C70 | N71 | 103.8° | 110.3° |
| C66 | C70 | H56 | 110.9° | 109.3° |
| C66 | C70 | H57 | 110.9° | 109.3° |
| C5 | N6 | C2 | 118.1° | 117.3° |
| N6 | C5 | S4 | 109.6° | 110.4° |
| N6 | C5 | H1 | 125.2° | 124.8° |
| N6 | C2 | C1 | 119.8° | 122.9° |
| N6 | C2 | C3 | 114.1° | 114.2° |
| C5 | S4 | C3 | 91.5° | 90.3° |
| S4 | C5 | H1 | 125.2° | 124.8° |
| C59 | C51 | C52 | 117.2° | 116.3° |
| C59 | C51 | C50 | 121.7° | 122.6° |
| O56 | S55 | O57 | 114.5° | 119.3° |
| O56 | S55 | C58 | 108.3° | 108.6° |
| O56 | S55 | C54 | 111.0° | 108.6° |
| C1 | C2 | C3 | 126.1° | 122.9° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C3 | S4 | 106.7° | 107.8° |
| C2 | C3 | C7 | 130.7° | 126.1° |
| S4 | C3 | C7 | 122.6° | 126.1° |
| C70 | N71 | C50 | 116.9° | 125.7° |
| C70 | N71 | C72 | 121.5° | 117.1° |
| N71 | C70 | H56 | 110.9° | 109.5° |
| N71 | C70 | H57 | 110.8° | 109.2° |
| C52 | C51 | C50 | 121.1° | 120.7° |
| C51 | C52 | C53 | 120.3° | 120.8° |
| C51 | C52 | H48 | 119.8° | 119.6° |
| C51 | C50 | N71 | 124.5° | 128.8° |
| C51 | C50 | C49 | 119.4° | 118.0° |
| C3 | C7 | C8 | 118.0° | 120.2° |
| C3 | C7 | C12 | 123.5° | 120.2° |
| O57 | S55 | C58 | 105.0° | 108.5° |
| O57 | S55 | C54 | 107.5° | 108.6° |
| C52 | C53 | C54 | 116.1° | 120.4° |
| C52 | C53 | C48 | 119.5° | 119.1° |
| C53 | C52 | H48 | 119.9° | 119.6° |
| C58 | S55 | C54 | 110.3° | 101.9° |
| S55 | C58 | H51 | 109.5° | 109.5° |
| S55 | C58 | H52 | 109.5° | 109.5° |
| S55 | C58 | H53 | 109.5° | 109.4° |
| S55 | C54 | C53 | 114.2° | 109.4° |
| S55 | C54 | H49 | 108.3° | 109.5° |
| S55 | C54 | H50 | 108.3° | 109.5° |
| C8 | C7 | C12 | 118.5° | 119.7° |
| C7 | C8 | C9 | 121.3° | 119.9° |
| C7 | C8 | H3 | 119.4° | 120.1° |
| C7 | C12 | C11 | 120.1° | 119.8° |
| C7 | C12 | H5 | 119.9° | 120.1° |
| C50 | N71 | C72 | 120.5° | 117.2° |
| N71 | C50 | C49 | 115.8° | 113.0° |
| N71 | C72 | N77 | 119.3° | 119.7° |
| N71 | C72 | C73 | 122.3° | 119.7° |
| C8 | C9 | C10 | 120.0° | 120.1° |
| C9 | C8 | H3 | 119.4° | 120.0° |
| C8 | C9 | H4 | 120.0° | 120.0° |
| C50 | C49 | C48 | 119.6° | 121.1° |
| C50 | C49 | H47 | 120.2° | 119.4° |
| C72 | N77 | C76 | 122.6° | 121.7° |
| N77 | C72 | C73 | 118.3° | 120.6° |
| N77 | C76 | C75 | 120.8° | 120.8° |
| N77 | C76 | H59 | 119.6° | 119.6° |
| C54 | C53 | C48 | 124.4° | 120.4° |
| C53 | C54 | H49 | 108.3° | 109.5° |
| C53 | C54 | H50 | 108.3° | 109.5° |
| C53 | C48 | C49 | 119.8° | 119.9° |
| C53 | C48 | C46 | 124.8° | 120.0° |
| C72 | C73 | F79 | 123.5° | 120.5° |
| C72 | C73 | C74 | 120.3° | 119.1° |
| C12 | C11 | C10 | 120.9° | 120.2° |
| C12 | C11 | H2 | 119.5° | 119.9° |
| C11 | C12 | H5 | 120.0° | 120.1° |
| C9 | C10 | C11 | 119.2° | 120.3° |
| C9 | C10 | C13 | 120.3° | 119.8° |
| C10 | C9 | H4 | 120.0° | 119.9° |
| C76 | C75 | C74 | 119.5° | 119.3° |
| C76 | C75 | F78 | 121.1° | 120.3° |
| C75 | C76 | H59 | 119.6° | 119.6° |
| C49 | C48 | C46 | 115.0° | 120.0° |
| C48 | C49 | H47 | 120.2° | 119.5° |
| F79 | C73 | C74 | 115.6° | 120.4° |
| C73 | C74 | C75 | 118.2° | 118.4° |
| C73 | C74 | H58 | 120.9° | 120.8° |
| C11 | C10 | C13 | 120.5° | 119.9° |
| C10 | C11 | H2 | 119.5° | 119.9° |
| C48 | C46 | N45 | 121.7° | 120.0° |
| C48 | C46 | O47 | 119.7° | 120.0° |
| C10 | C13 | N14 | 103.3° | 109.5° |
| C10 | C13 | H6 | 111.0° | 109.5° |
| C10 | C13 | H7 | 111.0° | 109.4° |
| C74 | C75 | F78 | 119.4° | 120.4° |
| C75 | C74 | H58 | 120.9° | 120.7° |
| C30 | C28 | C29 | 108.2° | 109.4° |
| C30 | C28 | C31 | 107.6° | 109.5° |
| C30 | C28 | C26 | 111.3° | 109.5° |
| C28 | C30 | H19 | 109.5° | 109.4° |
| C28 | C30 | H20 | 109.5° | 109.4° |
| C28 | C30 | H22 | 109.5° | 109.5° |
| C13 | N14 | C15 | 125.0° | 120.0° |
| N14 | C13 | H6 | 111.0° | 109.5° |
| N14 | C13 | H7 | 111.0° | 109.5° |
| C13 | N14 | H63 | 117.5° | 120.0° |
| C46 | N45 | C44 | 127.2° | 120.0° |
| N45 | C46 | O47 | 118.5° | 120.0° |
| C46 | N45 | H65 | 116.4° | 120.0° |
| N45 | C44 | C43 | 110.4° | 109.5° |
| N45 | C44 | H45 | 109.3° | 109.5° |
| N45 | C44 | H46 | 109.2° | 109.4° |
| C44 | N45 | H65 | 116.4° | 120.0° |
| C39 | C38 | C37 | 109.0° | 109.5° |
| C38 | C39 | C40 | 110.2° | 109.5° |
| C39 | C38 | H33 | 109.6° | 109.5° |
| C39 | C38 | H34 | 109.6° | 109.5° |
| C38 | C39 | H35 | 109.3° | 109.5° |
| C38 | C39 | H36 | 109.3° | 109.5° |
| C38 | C37 | C36 | 106.9° | 109.5° |
| C38 | C37 | H31 | 110.1° | 109.5° |
| C38 | C37 | H32 | 110.1° | 109.5° |
| C37 | C38 | H33 | 109.6° | 109.5° |
| C37 | C38 | H34 | 109.6° | 109.5° |
| C41 | C40 | C39 | 110.4° | 109.5° |
| C40 | C41 | C42 | 110.8° | 109.5° |
| C41 | C40 | H37 | 109.2° | 109.5° |
| C41 | C40 | H38 | 109.2° | 109.4° |
| C40 | C41 | H39 | 109.2° | 109.5° |
| C40 | C41 | H40 | 109.1° | 109.5° |
| C40 | C39 | H35 | 109.3° | 109.4° |
| C40 | C39 | H36 | 109.3° | 109.5° |
| C39 | C40 | H37 | 109.2° | 109.5° |
| C39 | C40 | H38 | 109.2° | 109.5° |
| C41 | C42 | C43 | 105.1° | 109.5° |
| C42 | C41 | H39 | 109.2° | 109.5° |
| C42 | C41 | H40 | 109.2° | 109.4° |
| C41 | C42 | H41 | 110.6° | 109.5° |
| C41 | C42 | H42 | 110.6° | 109.5° |
| C37 | C36 | C35 | 109.3° | 109.5° |
| C37 | C36 | H29 | 109.5° | 109.5° |
| C37 | C36 | H30 | 109.5° | 109.5° |
| C36 | C37 | H31 | 110.1° | 109.5° |
| C36 | C37 | H32 | 110.1° | 109.5° |
| C36 | C35 | C33 | 110.4° | 109.5° |
| C36 | C35 | H26 | 109.2° | 109.4° |
| C36 | C35 | H28 | 109.2° | 109.4° |
| C35 | C36 | H29 | 109.5° | 109.5° |
| C35 | C36 | H30 | 109.5° | 109.4° |
| C42 | C43 | C44 | 111.8° | 109.5° |
| C43 | C42 | H41 | 110.5° | 109.5° |
| C43 | C42 | H42 | 110.5° | 109.5° |
| C42 | C43 | H43 | 108.9° | 109.5° |
| C42 | C43 | H44 | 108.9° | 109.5° |
| O25 | C24 | C26 | 120.0° | 120.0° |
| O25 | C24 | N23 | 116.9° | 120.0° |
| C29 | C28 | C31 | 106.9° | 109.4° |
| C29 | C28 | C26 | 109.3° | 109.5° |
| C28 | C29 | H15 | 109.5° | 109.5° |
| C28 | C29 | H16 | 109.5° | 109.4° |
| C28 | C29 | H17 | 109.5° | 109.5° |
| C31 | C28 | C26 | 113.2° | 109.5° |
| C28 | C31 | H23 | 109.5° | 109.5° |
| C28 | C31 | H24 | 109.5° | 109.5° |
| C28 | C31 | H25 | 109.5° | 109.5° |
| C28 | C26 | N32 | 110.3° | 109.5° |
| C28 | C26 | C24 | 113.4° | 109.5° |
| C28 | C26 | H27 | 108.5° | 109.5° |
| N14 | C15 | O16 | 118.9° | 120.0° |
| N14 | C15 | C17 | 118.7° | 120.0° |
| C15 | N14 | H63 | 117.5° | 120.0° |
| O16 | C15 | C17 | 122.4° | 120.0° |
| C44 | C43 | H43 | 108.9° | 109.5° |
| C44 | C43 | H44 | 108.9° | 109.5° |
| C43 | C44 | H45 | 109.2° | 109.5° |
| C43 | C44 | H46 | 109.2° | 109.5° |
| C26 | N32 | C33 | 124.8° | 120.0° |
| N32 | C26 | C24 | 106.2° | 109.4° |
| N32 | C26 | H27 | 109.4° | 109.5° |
| C26 | N32 | H64 | 117.6° | 120.0° |
| N32 | C33 | C35 | 119.4° | 120.0° |
| N32 | C33 | O34 | 121.0° | 120.0° |
| C33 | N32 | H64 | 117.6° | 120.0° |
| C35 | C33 | O34 | 119.5° | 120.0° |
| C33 | C35 | H26 | 109.2° | 109.5° |
| C33 | C35 | H28 | 109.2° | 109.5° |
| C15 | C17 | N23 | 112.6° | 109.9° |
| C15 | C17 | C19 | 113.3° | 109.9° |
| C15 | C17 | H18 | 107.7° | 109.9° |
| C26 | C24 | N23 | 123.1° | 120.0° |
| C24 | C26 | H27 | 108.9° | 109.5° |
| C24 | N23 | C17 | 125.2° | 125.7° |
| C24 | N23 | C22 | 126.8° | 125.6° |
| C17 | N23 | C22 | 108.0° | 108.7° |
| N23 | C17 | C19 | 107.3° | 107.3° |
| N23 | C17 | H18 | 108.3° | 110.0° |
| N23 | C22 | C20 | 104.6° | 104.8° |
| N23 | C22 | H13 | 110.7° | 110.4° |
| N23 | C22 | H14 | 110.7° | 110.5° |
| C17 | C19 | C20 | 103.0° | 102.9° |
| C19 | C17 | H18 | 107.5° | 109.9° |
| C17 | C19 | H11 | 111.1° | 110.8° |
| C17 | C19 | H12 | 111.0° | 110.7° |
| C22 | C20 | C19 | 100.8° | 101.6° |
| C22 | C20 | O81 | 109.7° | 111.0° |
| C22 | C20 | H21 | 110.1° | 111.0° |
| C20 | C22 | H13 | 110.7° | 110.4° |
| C20 | C22 | H14 | 110.7° | 110.3° |
| C19 | C20 | O81 | 114.1° | 111.0° |
| C20 | C19 | H11 | 111.1° | 110.7° |
| C20 | C19 | H12 | 111.1° | 110.7° |
| C19 | C20 | H21 | 109.9° | 111.0° |
| O81 | C20 | H21 | 111.7° | 110.9° |
| C20 | O81 | H66 | 109.5° | 113.9° |
| H6 | C13 | H7 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 110.8° |
| H13 | C22 | H14 | 109.5° | 110.3° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.4° | 109.5° |
| H19 | C30 | H22 | 109.5° | 109.5° |
| H20 | C30 | H22 | 109.5° | 109.4° |
| H23 | C31 | H24 | 109.5° | 109.4° |
| H23 | C31 | H25 | 109.5° | 109.5° |
| H24 | C31 | H25 | 109.5° | 109.4° |
| H26 | C35 | H28 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.4° | 109.4° |
| H31 | C37 | H32 | 109.5° | 109.5° |
| H33 | C38 | H34 | 109.5° | 109.5° |
| H35 | C39 | H36 | 109.5° | 109.5° |
| H37 | C40 | H38 | 109.5° | 109.4° |
| H39 | C41 | H40 | 109.5° | 109.5° |
| H41 | C42 | H42 | 109.5° | 109.5° |
| H43 | C43 | H44 | 109.5° | 109.5° |
| H45 | C44 | H46 | 109.4° | 109.5° |
| H49 | C54 | H50 | 109.4° | 109.5° |
| H51 | C58 | H52 | 109.5° | 109.5° |
| H51 | C58 | H53 | 109.5° | 109.5° |
| H52 | C58 | H53 | 109.4° | 109.5° |
| H56 | C70 | H57 | 109.5° | 109.2° |
| H60 | C80 | H61 | 109.5° | 109.4° |
| H60 | C80 | H62 | 109.5° | 109.5° |
| H61 | C80 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O63 | C62 | N61 | C80 | 1.0° | 2.0° |
| O63 | C62 | N61 | C64 | 176.0° | 180.0° |
| O63 | C62 | C64 | N68 | 0.4° | 4.8° |
| O63 | C62 | N61 | C60 | 178.9° | 177.9° |
| O63 | C62 | C64 | C65 | 177.9° | 176.6° |
| C80 | N61 | C62 | C60 | 179.9° | 179.9° |
| C80 | N61 | C62 | C64 | 177.0° | 177.9° |
| C80 | N61 | C60 | C59 | 179.1° | 178.7° |
| C80 | N61 | C60 | H54 | 0.9° | 1.4° |
| N61 | C80 | H60 | H61 | 120.0° | 120.0° |
| N61 | C80 | H60 | H62 | 120.0° | 120.0° |
| N61 | C80 | H61 | H62 | 120.0° | 120.1° |
| N61 | C62 | C64 | N68 | 176.6° | 175.1° |
| N61 | C62 | C64 | C65 | 1.8° | 3.5° |
| C62 | N61 | C60 | C59 | 0.8° | 1.2° |
| C62 | N61 | C60 | H54 | 179.2° | 178.7° |
| C62 | N61 | C80 | H60 | 180.0° | 0.0° |
| C62 | N61 | C80 | H61 | 60.0° | 120.0° |
| C62 | N61 | C80 | H62 | 60.0° | 120.0° |
| C62 | C64 | N68 | C65 | 178.5° | 178.7° |
| C62 | C64 | N68 | C67 | 177.9° | 178.2° |
| C64 | C62 | N61 | C60 | 2.9° | 2.1° |
| C62 | C64 | C65 | C66 | 179.6° | 179.1° |
| C62 | C64 | C65 | C59 | 1.3° | 1.8° |
| C62 | C64 | N68 | H69 | 2.1° | 1.8° |
| C64 | N68 | C67 | H69 | 180.0° | 179.9° |
| C64 | N68 | C67 | C66 | 1.8° | 1.1° |
| N68 | C64 | C65 | C66 | 0.9° | 0.1° |
| N68 | C64 | C65 | C59 | 180.0° | 177.2° |
| C64 | N68 | C67 | H55 | 178.2° | 178.9° |
| C67 | N68 | C64 | C65 | 0.5° | 0.6° |
| N68 | C67 | C66 | H55 | 180.0° | 180.0° |
| N68 | C67 | C66 | C65 | 2.3° | 1.2° |
| N68 | C67 | C66 | C70 | 177.5° | 177.3° |
| N61 | C60 | C59 | H54 | 180.0° | 179.9° |
| N61 | C60 | C59 | C65 | 2.3° | 2.9° |
| N61 | C60 | C59 | C51 | 179.2° | 178.5° |
| C60 | N61 | C80 | H60 | 0.1° | 180.0° |
| C60 | N61 | C80 | H61 | 120.1° | 60.1° |
| C60 | N61 | C80 | H62 | 119.9° | 60.0° |
| C64 | C65 | C66 | C67 | 1.9° | 0.8° |
| C64 | C65 | C59 | C60 | 3.3° | 1.4° |
| C64 | C65 | C66 | C59 | 179.0° | 176.8° |
| C64 | C65 | C66 | C70 | 177.1° | 177.6° |
| C64 | C65 | C59 | C51 | 178.2° | 180.0° |
| C65 | C64 | N68 | H69 | 179.4° | 179.5° |
| C67 | C66 | C65 | C70 | 175.2° | 178.4° |
| C67 | C66 | C65 | C59 | 179.1° | 176.0° |
| C67 | C66 | C70 | N71 | 135.5° | 145.2° |
| C67 | C66 | C70 | H56 | 16.4° | 94.3° |
| C67 | C66 | C70 | H57 | 105.4° | 25.1° |
| C66 | C67 | N68 | H69 | 178.2° | 179.0° |
| C60 | C59 | C65 | C66 | 177.8° | 175.1° |
| C60 | C59 | C65 | C51 | 178.5° | 178.6° |
| C60 | C59 | C51 | C52 | 27.8° | 18.1° |
| C60 | C59 | C51 | C50 | 150.7° | 155.2° |
| C66 | C65 | C59 | C51 | 0.6° | 3.5° |
| C65 | C66 | C70 | N71 | 38.8° | 32.9° |
| C65 | C66 | C67 | H55 | 177.7° | 178.8° |
| C65 | C66 | C70 | H56 | 157.9° | 87.5° |
| C65 | C66 | C70 | H57 | 80.3° | 153.0° |
| C59 | C65 | C66 | C70 | 3.9° | 5.5° |
| C65 | C59 | C51 | C52 | 153.8° | 160.5° |
| C65 | C59 | C51 | C50 | 27.7° | 26.2° |
| C65 | C59 | C60 | H54 | 177.6° | 177.0° |
| C66 | C70 | N71 | H56 | 119.1° | 120.3° |
| C66 | C70 | N71 | H57 | 119.1° | 120.2° |
| C66 | C70 | N71 | C50 | 86.7° | 66.3° |
| C66 | C70 | N71 | C72 | 81.7° | 113.9° |
| C70 | C66 | C67 | H55 | 2.5° | 2.7° |
| C66 | C70 | H56 | H57 | 122.6° | 119.5° |
| N6 | C5 | S4 | H1 | 180.0° | 179.7° |
| C5 | N6 | C2 | C1 | 179.7° | 179.6° |
| C5 | N6 | C2 | C3 | 0.1° | 0.4° |
| N6 | C5 | S4 | C3 | 0.3° | 0.3° |
| C2 | N6 | C5 | S4 | 0.3° | 0.0° |
| N6 | C2 | C1 | C3 | 179.8° | 180.0° |
| N6 | C2 | C3 | S4 | 0.2° | 0.6° |
| N6 | C2 | C3 | C7 | 179.4° | 180.0° |
| C2 | N6 | C5 | H1 | 179.6° | 179.7° |
| N6 | C2 | C1 | H8 | 0.0° | 85.5° |
| N6 | C2 | C1 | H9 | 120.0° | 34.6° |
| N6 | C2 | C1 | H10 | 120.0° | 154.5° |
| C5 | S4 | C3 | C2 | 0.3° | 0.5° |
| C5 | S4 | C3 | C7 | 179.3° | 179.9° |
| C59 | C51 | C52 | C50 | 178.5° | 173.4° |
| C59 | C51 | C52 | C53 | 177.2° | 170.0° |
| C59 | C51 | C50 | N71 | 4.1° | 17.5° |
| C59 | C51 | C50 | C49 | 177.7° | 167.7° |
| C59 | C51 | C52 | H48 | 2.8° | 10.2° |
| C51 | C59 | C60 | H54 | 0.8° | 1.7° |
| O56 | S55 | O57 | C58 | 118.6° | 125.0° |
| O56 | S55 | O57 | C54 | 123.9° | 125.0° |
| O56 | S55 | C58 | C54 | 121.7° | 114.5° |
| O56 | S55 | C54 | C53 | 37.2° | 65.5° |
| O56 | S55 | C54 | H49 | 157.9° | 174.5° |
| O56 | S55 | C54 | H50 | 83.5° | 54.5° |
| O56 | S55 | C58 | H51 | 180.0° | 65.5° |
| O56 | S55 | C58 | H52 | 60.0° | 174.5° |
| O56 | S55 | C58 | H53 | 60.0° | 54.5° |
| C1 | C2 | C3 | S4 | 180.0° | 179.5° |
| C1 | C2 | C3 | C7 | 0.4° | 0.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | S4 | C7 | 179.6° | 179.5° |
| C2 | C3 | C7 | C8 | 156.3° | 47.6° |
| C2 | C3 | C7 | C12 | 25.1° | 132.7° |
| C3 | C2 | C1 | H8 | 179.8° | 94.5° |
| C3 | C2 | C1 | H9 | 59.8° | 145.4° |
| C3 | C2 | C1 | H10 | 60.2° | 25.5° |
| S4 | C3 | C7 | C8 | 23.2° | 133.1° |
| S4 | C3 | C7 | C12 | 155.4° | 46.6° |
| C3 | S4 | C5 | H1 | 179.6° | 180.0° |
| C70 | N71 | C50 | C51 | 67.6° | 40.6° |
| C70 | N71 | C50 | C72 | 168.5° | 179.8° |
| C70 | N71 | C50 | C49 | 106.1° | 134.4° |
| C70 | N71 | C72 | N77 | 7.1° | 84.0° |
| C70 | N71 | C72 | C73 | 169.0° | 95.8° |
| N71 | C70 | H56 | H57 | 122.6° | 119.5° |
| C51 | C52 | C53 | H48 | 180.0° | 179.8° |
| C52 | C51 | C50 | N71 | 177.4° | 169.5° |
| C52 | C51 | C50 | C49 | 3.9° | 5.2° |
| C51 | C52 | C53 | C54 | 175.4° | 179.9° |
| C51 | C52 | C53 | C48 | 5.2° | 0.4° |
| C50 | C51 | C52 | C53 | 4.3° | 3.4° |
| C51 | C50 | N71 | C49 | 173.8° | 175.0° |
| C51 | C50 | N71 | C72 | 100.9° | 139.6° |
| C51 | C50 | C49 | C48 | 4.4° | 3.5° |
| C51 | C50 | C49 | H47 | 175.6° | 176.5° |
| C50 | C51 | C52 | H48 | 175.7° | 176.4° |
| C3 | C7 | C8 | C12 | 178.7° | 179.7° |
| C3 | C7 | C8 | C9 | 179.9° | 180.0° |
| C3 | C7 | C12 | C11 | 179.8° | 179.7° |
| C3 | C7 | C8 | H3 | 0.1° | 0.3° |
| C3 | C7 | C12 | H5 | 0.2° | 0.2° |
| O57 | S55 | C58 | C54 | 115.6° | 114.4° |
| O57 | S55 | C54 | C53 | 163.1° | 65.6° |
| O57 | S55 | C54 | H49 | 76.2° | 54.4° |
| O57 | S55 | C54 | H50 | 42.4° | 174.5° |
| O57 | S55 | C58 | H51 | 57.3° | 65.5° |
| O57 | S55 | C58 | H52 | 177.3° | 54.5° |
| O57 | S55 | C58 | H53 | 62.7° | 174.5° |
| C52 | C53 | C54 | S55 | 74.4° | 94.3° |
| C52 | C53 | C54 | C48 | 179.4° | 179.5° |
| C52 | C53 | C48 | C49 | 5.7° | 2.2° |
| C52 | C53 | C48 | C46 | 178.5° | 178.0° |
| C52 | C53 | C54 | H49 | 164.9° | 145.7° |
| C52 | C53 | C54 | H50 | 46.3° | 25.6° |
| C58 | S55 | C54 | C53 | 82.9° | 180.0° |
| C58 | S55 | C54 | H49 | 37.8° | 60.0° |
| C58 | S55 | C54 | H50 | 156.4° | 60.0° |
| S55 | C58 | H51 | H52 | 120.0° | 120.0° |
| S55 | C58 | H51 | H53 | 120.0° | 120.0° |
| S55 | C58 | H52 | H53 | 120.0° | 120.0° |
| S55 | C54 | C53 | H49 | 120.7° | 120.0° |
| S55 | C54 | C53 | H50 | 120.7° | 120.0° |
| S55 | C54 | C53 | C48 | 106.2° | 86.2° |
| S55 | C54 | H49 | H50 | 117.8° | 120.0° |
| C54 | S55 | C58 | H51 | 58.3° | 180.0° |
| C54 | S55 | C58 | H52 | 61.7° | 59.9° |
| C54 | S55 | C58 | H53 | 178.3° | 60.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C8 | C7 | C12 | C11 | 1.6° | 0.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.6° |
| C7 | C8 | C9 | H4 | 179.8° | 180.0° |
| C8 | C7 | C12 | H5 | 178.4° | 179.9° |
| C12 | C7 | C8 | C9 | 1.2° | 0.3° |
| C7 | C12 | C11 | H5 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.7° | 0.0° |
| C7 | C12 | C11 | H2 | 179.3° | 179.7° |
| C12 | C7 | C8 | H3 | 178.8° | 180.0° |
| C50 | N71 | C72 | N77 | 175.1° | 95.9° |
| C50 | N71 | C72 | C73 | 1.1° | 84.4° |
| N71 | C50 | C49 | C48 | 178.5° | 172.1° |
| N71 | C50 | C49 | H47 | 1.5° | 7.9° |
| C50 | N71 | C70 | H56 | 154.2° | 54.0° |
| C50 | N71 | C70 | H57 | 32.4° | 173.5° |
| C72 | N71 | C50 | C49 | 85.3° | 45.4° |
| N71 | C72 | N77 | C73 | 176.3° | 179.8° |
| N71 | C72 | N77 | C76 | 175.5° | 179.7° |
| N71 | C72 | C73 | F79 | 8.2° | 0.0° |
| N71 | C72 | C73 | C74 | 178.9° | 180.0° |
| C72 | N71 | C70 | H56 | 37.4° | 125.8° |
| C72 | N71 | C70 | H57 | 159.2° | 6.3° |
| C8 | C9 | C10 | H4 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 1.1° | 0.5° |
| C8 | C9 | C10 | C13 | 177.6° | 179.4° |
| C50 | C49 | C48 | C53 | 5.3° | 0.2° |
| C50 | C49 | C48 | H47 | 180.0° | 180.0° |
| C50 | C49 | C48 | C46 | 178.8° | 180.0° |
| C72 | N77 | C76 | C75 | 5.2° | 0.5° |
| N77 | C72 | C73 | F79 | 175.6° | 179.7° |
| N77 | C72 | C73 | C74 | 4.9° | 0.2° |
| C72 | N77 | C76 | H59 | 174.8° | 179.7° |
| C76 | N77 | C72 | C73 | 0.8° | 0.5° |
| N77 | C76 | C75 | H59 | 180.0° | 179.7° |
| N77 | C76 | C75 | C74 | 3.7° | 0.2° |
| N77 | C76 | C75 | F78 | 178.2° | 179.7° |
| C54 | C53 | C48 | C49 | 174.9° | 178.3° |
| C54 | C53 | C48 | C46 | 2.1° | 1.4° |
| C54 | C53 | C52 | H48 | 4.6° | 0.3° |
| C53 | C54 | H49 | H50 | 117.9° | 120.0° |
| C53 | C48 | C49 | C46 | 173.5° | 179.8° |
| C53 | C48 | C46 | N45 | 45.4° | 174.5° |
| C53 | C48 | C46 | O47 | 139.3° | 5.6° |
| C53 | C48 | C49 | H47 | 174.7° | 179.8° |
| C48 | C53 | C52 | H48 | 174.8° | 179.7° |
| C48 | C53 | C54 | H49 | 14.5° | 33.8° |
| C48 | C53 | C54 | H50 | 133.1° | 153.8° |
| C72 | C73 | F79 | C74 | 171.1° | 180.0° |
| C72 | C73 | C74 | C75 | 6.1° | 0.0° |
| C72 | C73 | C74 | H58 | 173.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C12 | C11 | C10 | H2 | 180.0° | 179.8° |
| C12 | C11 | C10 | C13 | 177.2° | 179.7° |
| C9 | C10 | C11 | C13 | 176.5° | 180.0° |
| C9 | C10 | C13 | N14 | 130.7° | 90.0° |
| C9 | C10 | C11 | H2 | 179.4° | 180.0° |
| C10 | C9 | C8 | H3 | 179.8° | 179.7° |
| C9 | C10 | C13 | H6 | 110.3° | 30.0° |
| C9 | C10 | C13 | H7 | 11.7° | 150.0° |
| C76 | C75 | C74 | C73 | 1.9° | 0.0° |
| C76 | C75 | C74 | F78 | 178.1° | 180.0° |
| C76 | C75 | C74 | H58 | 178.1° | 180.0° |
| C49 | C48 | C46 | N45 | 127.7° | 5.7° |
| C49 | C48 | C46 | O47 | 47.5° | 174.2° |
| F79 | C73 | C74 | C75 | 177.5° | 180.0° |
| F79 | C73 | C74 | H58 | 2.5° | 0.0° |
| C73 | C74 | C75 | H58 | 180.0° | 180.0° |
| C73 | C74 | C75 | F78 | 176.2° | 180.0° |
| C11 | C10 | C13 | N14 | 45.8° | 90.0° |
| C11 | C10 | C9 | H4 | 178.9° | 180.0° |
| C10 | C11 | C12 | H5 | 179.3° | 179.9° |
| C11 | C10 | C13 | H6 | 73.2° | 150.0° |
| C11 | C10 | C13 | H7 | 164.8° | 30.1° |
| C48 | C46 | N45 | O47 | 175.3° | 180.0° |
| C48 | C46 | N45 | C44 | 179.6° | 180.0° |
| C46 | C48 | C49 | H47 | 1.2° | 0.0° |
| C48 | C46 | N45 | H65 | 0.4° | 0.0° |
| C10 | C13 | N14 | H6 | 119.0° | 120.0° |
| C10 | C13 | N14 | H7 | 119.0° | 120.0° |
| C10 | C13 | N14 | C15 | 122.3° | 179.9° |
| C13 | C10 | C11 | H2 | 2.8° | 0.1° |
| C13 | C10 | C9 | H4 | 2.4° | 0.0° |
| C10 | C13 | H6 | H7 | 122.8° | 120.0° |
| C10 | C13 | N14 | H63 | 57.7° | 0.1° |
| C74 | C75 | C76 | H59 | 176.3° | 180.0° |
| F78 | C75 | C74 | H58 | 3.8° | 0.0° |
| F78 | C75 | C76 | H59 | 1.8° | 0.0° |
| C30 | C28 | C29 | C31 | 115.7° | 119.9° |
| C30 | C28 | C29 | C26 | 121.4° | 120.0° |
| C30 | C28 | C31 | C26 | 123.5° | 120.0° |
| C30 | C28 | C26 | N32 | 59.5° | 59.8° |
| C30 | C28 | C26 | C24 | 59.5° | 179.8° |
| C30 | C28 | C26 | H27 | 179.4° | 60.2° |
| C30 | C28 | C29 | H15 | 180.0° | 175.3° |
| C30 | C28 | C29 | H16 | 60.0° | 55.3° |
| C30 | C28 | C29 | H17 | 60.0° | 64.7° |
| C28 | C30 | H19 | H20 | 120.0° | 120.0° |
| C28 | C30 | H19 | H22 | 120.0° | 120.1° |
| C28 | C30 | H20 | H22 | 120.0° | 120.0° |
| C30 | C28 | C31 | H23 | 180.0° | 59.9° |
| C30 | C28 | C31 | H24 | 60.0° | 60.0° |
| C30 | C28 | C31 | H25 | 60.0° | 180.0° |
| C13 | N14 | C15 | H63 | 180.0° | 179.9° |
| C13 | N14 | C15 | O16 | 3.2° | 0.0° |
| C13 | N14 | C15 | C17 | 174.5° | 180.0° |
| N14 | C13 | H6 | H7 | 122.9° | 120.0° |
| C46 | N45 | C44 | H65 | 180.0° | 180.0° |
| C46 | N45 | C44 | C43 | 81.5° | 180.0° |
| C46 | N45 | C44 | H45 | 158.3° | 60.0° |
| C46 | N45 | C44 | H46 | 38.6° | 60.0° |
| C44 | N45 | C46 | O47 | 4.3° | 0.0° |
| N45 | C44 | C43 | C42 | 81.9° | 180.0° |
| N45 | C44 | C43 | H45 | 120.2° | 120.0° |
| N45 | C44 | C43 | H46 | 120.2° | 120.0° |
| N45 | C44 | C43 | H43 | 38.5° | 60.0° |
| N45 | C44 | C43 | H44 | 157.8° | 60.0° |
| N45 | C44 | H45 | H46 | 119.6° | 119.9° |
| O47 | C46 | N45 | H65 | 175.7° | 180.0° |
| C39 | C38 | C37 | H33 | 120.0° | 120.0° |
| C39 | C38 | C37 | H34 | 119.9° | 120.0° |
| C38 | C39 | C40 | C41 | 59.6° | 180.0° |
| C38 | C39 | C40 | H35 | 120.1° | 120.0° |
| C38 | C39 | C40 | H36 | 120.1° | 120.0° |
| C39 | C38 | C37 | C36 | 169.8° | 180.0° |
| C39 | C38 | C37 | H31 | 50.2° | 60.0° |
| C39 | C38 | C37 | H32 | 70.6° | 60.0° |
| C39 | C38 | H33 | H34 | 120.3° | 120.0° |
| C38 | C39 | H35 | H36 | 119.7° | 120.0° |
| C38 | C39 | C40 | H37 | 60.6° | 60.0° |
| C38 | C39 | C40 | H38 | 179.7° | 60.0° |
| C37 | C38 | C39 | C40 | 152.6° | 180.0° |
| C38 | C37 | C36 | H31 | 119.6° | 120.0° |
| C38 | C37 | C36 | H32 | 119.6° | 120.0° |
| C38 | C37 | C36 | C35 | 156.4° | 180.0° |
| C38 | C37 | C36 | H29 | 36.4° | 60.0° |
| C38 | C37 | C36 | H30 | 83.6° | 60.0° |
| C38 | C37 | H31 | H32 | 121.2° | 120.0° |
| C37 | C38 | H33 | H34 | 120.2° | 120.0° |
| C37 | C38 | C39 | H35 | 32.5° | 60.0° |
| C37 | C38 | C39 | H36 | 87.3° | 60.0° |
| C41 | C40 | C39 | H37 | 120.1° | 120.0° |
| C41 | C40 | C39 | H38 | 120.2° | 120.0° |
| C40 | C41 | C42 | H39 | 120.2° | 120.0° |
| C40 | C41 | C42 | H40 | 120.2° | 120.0° |
| C40 | C41 | C42 | C43 | 149.2° | 180.0° |
| C41 | C40 | C39 | H35 | 60.5° | 60.0° |
| C41 | C40 | C39 | H36 | 179.7° | 60.0° |
| C41 | C40 | H37 | H38 | 119.6° | 119.9° |
| C40 | C41 | H39 | H40 | 119.4° | 120.0° |
| C40 | C41 | C42 | H41 | 29.9° | 60.0° |
| C40 | C41 | C42 | H42 | 91.6° | 60.0° |
| C39 | C40 | C41 | C42 | 148.8° | 180.0° |
| C40 | C39 | C38 | H33 | 32.7° | 60.0° |
| C40 | C39 | C38 | H34 | 87.5° | 59.9° |
| C40 | C39 | H35 | H36 | 119.7° | 120.0° |
| C39 | C40 | H37 | H38 | 119.6° | 120.1° |
| C39 | C40 | C41 | H39 | 90.9° | 60.0° |
| C39 | C40 | C41 | H40 | 28.6° | 60.0° |
| C41 | C42 | C43 | H41 | 119.3° | 120.0° |
| C41 | C42 | C43 | H42 | 119.3° | 120.0° |
| C41 | C42 | C43 | C44 | 147.9° | 180.0° |
| C42 | C41 | C40 | H37 | 91.0° | 59.9° |
| C42 | C41 | C40 | H38 | 28.7° | 60.0° |
| C42 | C41 | H39 | H40 | 119.4° | 120.0° |
| C41 | C42 | H41 | H42 | 122.1° | 120.0° |
| C41 | C42 | C43 | H43 | 27.5° | 60.0° |
| C41 | C42 | C43 | H44 | 91.8° | 60.0° |
| C37 | C36 | C35 | H29 | 120.0° | 120.1° |
| C37 | C36 | C35 | H30 | 120.0° | 120.0° |
| C37 | C36 | C35 | C33 | 63.6° | 180.0° |
| C37 | C36 | C35 | H26 | 176.3° | 60.0° |
| C37 | C36 | C35 | H28 | 56.6° | 60.0° |
| C37 | C36 | H29 | H30 | 120.1° | 120.0° |
| C36 | C37 | H31 | H32 | 121.2° | 120.0° |
| C36 | C37 | C38 | H33 | 70.2° | 60.0° |
| C36 | C37 | C38 | H34 | 49.9° | 60.0° |
| C36 | C35 | C33 | N32 | 75.6° | 180.0° |
| C36 | C35 | C33 | H26 | 120.2° | 120.0° |
| C36 | C35 | C33 | H28 | 120.2° | 119.9° |
| C36 | C35 | C33 | O34 | 104.5° | 0.0° |
| C36 | C35 | H26 | H28 | 119.6° | 119.9° |
| C35 | C36 | H29 | H30 | 120.1° | 119.9° |
| C35 | C36 | C37 | H31 | 84.0° | 60.0° |
| C35 | C36 | C37 | H32 | 36.8° | 60.0° |
| C42 | C43 | C44 | H43 | 120.3° | 120.0° |
| C42 | C43 | C44 | H44 | 120.3° | 120.0° |
| C43 | C42 | C41 | H39 | 90.6° | 60.0° |
| C43 | C42 | C41 | H40 | 29.0° | 60.0° |
| C43 | C42 | H41 | H42 | 122.0° | 120.0° |
| C42 | C43 | H43 | H44 | 118.9° | 120.0° |
| C42 | C43 | C44 | H45 | 38.3° | 60.0° |
| C42 | C43 | C44 | H46 | 158.0° | 60.0° |
| O25 | C24 | C26 | C28 | 85.3° | 85.5° |
| O25 | C24 | C26 | N32 | 36.1° | 34.5° |
| O25 | C24 | C26 | N23 | 178.4° | 179.9° |
| O25 | C24 | N23 | C17 | 0.4° | 5.3° |
| O25 | C24 | N23 | C22 | 177.9° | 174.6° |
| O25 | C24 | C26 | H27 | 153.8° | 154.4° |
| C29 | C28 | C31 | C26 | 120.4° | 120.0° |
| C29 | C28 | C26 | N32 | 60.0° | 179.8° |
| C29 | C28 | C26 | C24 | 179.1° | 60.3° |
| C29 | C28 | C26 | H27 | 59.8° | 59.7° |
| C28 | C29 | H15 | H16 | 120.0° | 120.0° |
| C28 | C29 | H15 | H17 | 120.0° | 120.0° |
| C28 | C29 | H16 | H17 | 120.0° | 120.0° |
| C29 | C28 | C30 | H19 | 180.0° | 60.1° |
| C29 | C28 | C30 | H20 | 60.0° | 179.9° |
| C29 | C28 | C30 | H22 | 60.0° | 60.0° |
| C29 | C28 | C31 | H23 | 63.9° | 60.0° |
| C29 | C28 | C31 | H24 | 56.1° | 180.0° |
| C29 | C28 | C31 | H25 | 176.1° | 60.1° |
| C31 | C28 | C26 | N32 | 179.1° | 60.2° |
| C31 | C28 | C26 | C24 | 61.9° | 59.7° |
| C31 | C28 | C26 | H27 | 59.2° | 179.8° |
| C31 | C28 | C29 | H15 | 64.3° | 64.8° |
| C31 | C28 | C29 | H16 | 175.7° | 175.2° |
| C31 | C28 | C29 | H17 | 55.7° | 55.2° |
| C31 | C28 | C30 | H19 | 64.8° | 180.0° |
| C31 | C28 | C30 | H20 | 55.2° | 60.0° |
| C31 | C28 | C30 | H22 | 175.2° | 59.9° |
| C28 | C31 | H23 | H24 | 120.0° | 120.0° |
| C28 | C31 | H23 | H25 | 120.0° | 120.1° |
| C28 | C31 | H24 | H25 | 120.0° | 120.0° |
| C28 | C26 | N32 | C24 | 123.3° | 120.0° |
| C28 | C26 | N32 | H27 | 119.3° | 120.1° |
| C28 | C26 | N32 | C33 | 119.2° | 85.0° |
| C28 | C26 | C24 | H27 | 120.9° | 120.0° |
| C28 | C26 | C24 | N23 | 96.3° | 94.6° |
| C26 | C28 | C29 | H15 | 58.6° | 55.3° |
| C26 | C28 | C29 | H16 | 61.5° | 64.7° |
| C26 | C28 | C29 | H17 | 178.6° | 175.3° |
| C26 | C28 | C30 | H19 | 59.9° | 59.9° |
| C26 | C28 | C30 | H20 | 179.8° | 60.0° |
| C26 | C28 | C30 | H22 | 60.2° | 180.0° |
| C26 | C28 | C31 | H23 | 56.5° | 180.0° |
| C26 | C28 | C31 | H24 | 176.5° | 60.0° |
| C26 | C28 | C31 | H25 | 63.5° | 60.0° |
| C28 | C26 | N32 | H64 | 60.8° | 95.0° |
| N14 | C15 | O16 | C17 | 177.6° | 180.0° |
| N14 | C15 | C17 | N23 | 140.4° | 179.3° |
| N14 | C15 | C17 | C19 | 97.7° | 61.5° |
| C15 | N14 | C13 | H6 | 3.2° | 60.1° |
| C15 | N14 | C13 | H7 | 118.7° | 59.9° |
| N14 | C15 | C17 | H18 | 21.1° | 59.5° |
| O16 | C15 | C17 | N23 | 37.2° | 0.7° |
| O16 | C15 | C17 | C19 | 84.7° | 118.6° |
| O16 | C15 | C17 | H18 | 156.5° | 120.4° |
| O16 | C15 | N14 | H63 | 176.8° | 179.9° |
| C44 | C43 | C42 | H41 | 92.9° | 60.0° |
| C44 | C43 | C42 | H42 | 28.6° | 60.0° |
| C44 | C43 | H43 | H44 | 119.0° | 120.0° |
| C43 | C44 | H45 | H46 | 119.5° | 120.0° |
| C43 | C44 | N45 | H65 | 98.5° | 0.0° |
| C26 | N32 | C33 | H64 | 180.0° | 180.0° |
| C26 | N32 | C33 | C35 | 179.7° | 180.0° |
| N32 | C26 | C24 | H27 | 117.8° | 120.0° |
| N32 | C26 | C24 | N23 | 142.3° | 145.4° |
| C26 | N32 | C33 | O34 | 0.4° | 0.0° |
| N32 | C33 | C35 | O34 | 179.9° | 180.0° |
| C33 | N32 | C26 | C24 | 117.5° | 155.0° |
| C33 | N32 | C26 | H27 | 0.1° | 35.1° |
| N32 | C33 | C35 | H26 | 44.5° | 60.0° |
| N32 | C33 | C35 | H28 | 164.2° | 60.1° |
| C33 | C35 | H26 | H28 | 119.5° | 120.0° |
| C33 | C35 | C36 | H29 | 56.4° | 59.9° |
| C33 | C35 | C36 | H30 | 176.5° | 60.0° |
| C35 | C33 | N32 | H64 | 0.3° | 0.0° |
| C15 | C17 | N23 | C24 | 60.6° | 59.5° |
| C15 | C17 | N23 | C19 | 125.3° | 119.4° |
| C15 | C17 | N23 | H18 | 119.0° | 121.1° |
| C15 | C17 | N23 | C22 | 120.8° | 120.5° |
| C15 | C17 | C19 | H18 | 118.9° | 121.0° |
| C15 | C17 | C19 | C20 | 145.4° | 97.3° |
| C15 | C17 | C19 | H11 | 26.5° | 21.1° |
| C15 | C17 | C19 | H12 | 95.6° | 144.4° |
| C17 | C15 | N14 | H63 | 5.5° | 0.1° |
| C26 | C24 | N23 | C17 | 178.8° | 174.7° |
| C26 | C24 | N23 | C22 | 0.5° | 5.3° |
| C24 | C26 | N32 | H64 | 62.5° | 25.0° |
| C24 | N23 | C17 | C22 | 178.6° | 180.0° |
| C24 | N23 | C17 | C19 | 174.1° | 179.0° |
| C24 | N23 | C22 | C20 | 150.3° | 155.9° |
| C24 | N23 | C17 | H18 | 58.4° | 61.5° |
| C24 | N23 | C22 | H13 | 31.1° | 37.1° |
| C24 | N23 | C22 | H14 | 90.4° | 85.2° |
| N23 | C24 | C26 | H27 | 24.6° | 25.5° |
| O34 | C33 | C35 | H26 | 135.4° | 120.0° |
| O34 | C33 | C35 | H28 | 15.7° | 119.9° |
| O34 | C33 | N32 | H64 | 179.6° | 180.0° |
| N23 | C17 | C19 | H18 | 116.3° | 119.6° |
| C17 | N23 | C22 | C20 | 28.2° | 24.1° |
| N23 | C17 | C19 | C20 | 20.6° | 22.2° |
| N23 | C17 | C19 | H11 | 98.4° | 140.5° |
| N23 | C17 | C19 | H12 | 139.5° | 96.1° |
| C17 | N23 | C22 | H13 | 147.5° | 142.9° |
| C17 | N23 | C22 | H14 | 91.0° | 94.8° |
| C22 | N23 | C17 | C19 | 4.5° | 1.1° |
| N23 | C22 | C20 | H13 | 119.2° | 118.8° |
| N23 | C22 | C20 | H14 | 119.2° | 119.0° |
| N23 | C22 | C20 | C19 | 39.8° | 37.0° |
| N23 | C22 | C20 | O81 | 80.8° | 155.1° |
| C22 | N23 | C17 | H18 | 120.2° | 118.4° |
| N23 | C22 | C20 | H21 | 155.9° | 81.1° |
| N23 | C22 | H13 | H14 | 122.3° | 122.4° |
| C17 | C19 | C20 | C22 | 36.2° | 35.5° |
| C17 | C19 | C20 | H11 | 118.9° | 118.4° |
| C17 | C19 | C20 | H12 | 118.9° | 118.3° |
| C17 | C19 | C20 | O81 | 81.2° | 153.6° |
| C17 | C19 | H11 | H12 | 123.0° | 123.3° |
| C17 | C19 | C20 | H21 | 152.4° | 82.6° |
| C22 | C20 | C19 | O81 | 117.5° | 118.1° |
| C22 | C20 | C19 | H21 | 116.2° | 118.1° |
| C22 | C20 | O81 | H21 | 122.4° | 123.9° |
| C22 | C20 | C19 | H11 | 82.7° | 153.9° |
| C22 | C20 | C19 | H12 | 155.1° | 82.8° |
| C20 | C22 | H13 | H14 | 122.3° | 122.2° |
| C22 | C20 | O81 | H66 | 180.0° | 67.8° |
| C19 | C20 | O81 | H21 | 125.4° | 123.8° |
| C20 | C19 | C17 | H18 | 95.7° | 141.7° |
| C20 | C19 | H11 | H12 | 123.1° | 123.2° |
| C19 | C20 | C22 | H13 | 159.1° | 155.8° |
| C19 | C20 | C22 | H14 | 79.4° | 82.0° |
| C19 | C20 | O81 | H66 | 67.8° | 180.0° |
| O81 | C20 | C19 | H11 | 159.8° | 88.0° |
| O81 | C20 | C19 | H12 | 37.7° | 35.3° |
| O81 | C20 | C22 | H13 | 38.5° | 86.1° |
| O81 | C20 | C22 | H14 | 160.0° | 36.1° |
| H2 | C11 | C12 | H5 | 0.7° | 0.2° |
| H3 | C8 | C9 | H4 | 0.2° | 0.3° |
| H6 | C13 | N14 | H63 | 176.7° | 120.1° |
| H7 | C13 | N14 | H63 | 61.3° | 119.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H18 | C17 | C19 | H11 | 145.3° | 99.9° |
| H18 | C17 | C19 | H12 | 23.2° | 23.4° |
| H11 | C19 | C20 | H21 | 33.5° | 35.7° |
| H12 | C19 | C20 | H21 | 88.7° | 159.0° |
| H21 | C20 | C22 | H13 | 84.9° | 37.7° |
| H21 | C20 | C22 | H14 | 36.7° | 159.9° |
| H21 | C20 | O81 | H66 | 57.6° | 56.1° |
| H27 | C26 | N32 | H64 | 179.9° | 145.0° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
| H19 | C30 | H20 | H22 | 120.0° | 120.0° |
| H23 | C31 | H24 | H25 | 120.0° | 120.0° |
| H26 | C35 | C36 | H29 | 63.7° | 180.0° |
| H26 | C35 | C36 | H30 | 56.3° | 60.1° |
| H28 | C35 | C36 | H29 | 176.6° | 60.0° |
| H28 | C35 | C36 | H30 | 63.4° | 179.9° |
| H29 | C36 | C37 | H31 | 156.1° | 180.0° |
| H29 | C36 | C37 | H32 | 83.2° | 60.0° |
| H30 | C36 | C37 | H31 | 36.0° | 60.0° |
| H30 | C36 | C37 | H32 | 156.8° | 180.0° |
| H31 | C37 | C38 | H33 | 170.1° | 180.0° |
| H31 | C37 | C38 | H34 | 69.8° | 60.0° |
| H32 | C37 | C38 | H33 | 49.4° | 60.0° |
| H32 | C37 | C38 | H34 | 169.5° | 180.0° |
| H33 | C38 | C39 | H35 | 87.4° | 180.0° |
| H33 | C38 | C39 | H36 | 152.8° | 60.0° |
| H34 | C38 | C39 | H35 | 152.4° | 60.0° |
| H34 | C38 | C39 | H36 | 32.6° | 180.0° |
| H35 | C39 | C40 | H37 | 179.4° | 180.0° |
| H35 | C39 | C40 | H38 | 59.6° | 60.0° |
| H36 | C39 | C40 | H37 | 59.5° | 60.0° |
| H36 | C39 | C40 | H38 | 60.2° | 180.0° |
| H37 | C40 | C41 | H39 | 29.2° | 179.9° |
| H37 | C40 | C41 | H40 | 148.8° | 60.0° |
| H38 | C40 | C41 | H39 | 148.9° | 60.0° |
| H38 | C40 | C41 | H40 | 91.5° | 180.0° |
| H39 | C41 | C42 | H41 | 150.1° | 180.0° |
| H39 | C41 | C42 | H42 | 28.6° | 60.0° |
| H40 | C41 | C42 | H41 | 90.3° | 60.0° |
| H40 | C41 | C42 | H42 | 148.2° | 180.0° |
| H41 | C42 | C43 | H43 | 146.8° | 180.0° |
| H41 | C42 | C43 | H44 | 27.5° | 60.0° |
| H42 | C42 | C43 | H43 | 91.8° | 60.0° |
| H42 | C42 | C43 | H44 | 148.9° | 180.0° |
| H43 | C43 | C44 | H45 | 158.6° | 180.0° |
| H43 | C43 | C44 | H46 | 81.7° | 60.0° |
| H44 | C43 | C44 | H45 | 82.0° | 60.0° |
| H44 | C43 | C44 | H46 | 37.6° | 180.0° |
| H45 | C44 | N45 | H65 | 21.6° | 120.0° |
| H46 | C44 | N45 | H65 | 141.3° | 120.0° |
| H51 | C58 | H52 | H53 | 120.0° | 120.0° |
| H55 | C67 | N68 | H69 | 1.8° | 1.0° |
| H60 | C80 | H61 | H62 | 120.0° | 119.9° |
