DKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O9 | sing | 1.43Å | 1.43Å | |
| O9 | C8 | sing | 1.43Å | 1.43Å | |
| N50 | N51 | doub | 1.29Å | 1.32Å | Aromatic |
| N50 | N49 | sing | 1.29Å | 1.35Å | Aromatic |
| N51 | C47 | sing | 1.34Å | 1.36Å | Aromatic |
| N49 | C52 | sing | 1.46Å | 1.48Å | |
| N49 | C48 | sing | 1.35Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | doub | 1.33Å | 1.34Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| O57 | C56 | doub | 1.22Å | 1.25Å | |
| C14 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C16 | doub | 1.33Å | 1.35Å | |
| C8 | C4 | sing | 1.53Å | 1.55Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C45 | C44 | sing | 1.53Å | 1.54Å | |
| C47 | C48 | doub | 1.35Å | 1.36Å | Aromatic |
| C47 | C46 | sing | 1.51Å | 1.51Å | |
| C18 | C16 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| N55 | C56 | sing | 1.35Å | 1.38Å | |
| N55 | C54 | sing | 1.46Å | 1.47Å | |
| C56 | C58 | sing | 1.48Å | 1.47Å | |
| O15 | C4 | sing | 1.43Å | 1.43Å | |
| C44 | C43 | sing | 1.53Å | 1.54Å | |
| C53 | C54 | sing | 1.53Å | 1.54Å | |
| C4 | N5 | sing | 1.46Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C43 | C41 | sing | 1.51Å | 1.50Å | |
| C19 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.34Å | 1.39Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C58 | C59 | doub | 1.40Å | 1.40Å | Aromatic |
| C58 | C63 | sing | 1.39Å | 1.39Å | Aromatic |
| C59 | C60 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | O12 | doub | 1.22Å | 1.24Å | |
| C6 | O1 | sing | 1.33Å | 1.36Å | |
| C41 | O36 | sing | 1.34Å | 1.35Å | |
| C41 | O42 | doub | 1.21Å | 1.23Å | |
| C23 | O25 | sing | 1.36Å | 1.38Å | |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| O36 | C35 | sing | 1.45Å | 1.43Å | |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | N30 | sing | 1.40Å | 1.45Å | |
| C63 | C62 | doub | 1.40Å | 1.41Å | Aromatic |
| C60 | C61 | doub | 1.40Å | 1.41Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.43Å | |
| C32 | N30 | sing | 1.47Å | 1.48Å | |
| C22 | CL27 | sing | 1.74Å | 1.76Å | |
| O1 | C2 | sing | 1.45Å | 1.43Å | |
| C2 | C7 | sing | 1.53Å | 1.55Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| N30 | C31 | sing | 1.35Å | 1.42Å | |
| C35 | C38 | sing | 1.53Å | 1.55Å | |
| C35 | C33 | sing | 1.53Å | 1.54Å | |
| C62 | C61 | sing | 1.47Å | 1.43Å | Aromatic |
| C62 | C64 | sing | 1.46Å | 1.48Å | |
| C73 | C72 | doub | 1.36Å | 1.36Å | |
| C73 | C69 | sing | 1.46Å | 1.45Å | |
| C31 | C33 | sing | 1.51Å | 1.50Å | |
| C31 | O34 | doub | 1.21Å | 1.23Å | |
| C61 | C80 | sing | 1.47Å | 1.47Å | |
| C72 | C71 | sing | 1.41Å | 1.44Å | |
| C38 | C29 | sing | 1.53Å | 1.47Å | |
| C38 | O40 | sing | 1.43Å | 1.45Å | |
| C7 | C29 | sing | 1.53Å | 1.56Å | |
| C7 | C28 | sing | 1.53Å | 1.54Å | |
| C29 | O40 | sing | 1.43Å | 1.39Å | |
| C64 | C69 | doub | 1.47Å | 1.40Å | |
| C64 | C65 | sing | 1.47Å | 1.46Å | |
| C69 | C68 | sing | 1.38Å | 1.45Å | |
| O81 | C80 | doub | 1.22Å | 1.35Å | |
| C71 | O78 | doub | 1.22Å | 1.26Å | |
| C71 | C70 | sing | 1.51Å | 1.43Å | |
| C80 | O82 | sing | 1.35Å | 1.24Å | |
| C68 | C70 | doub | 1.31Å | 1.37Å | |
| C68 | O67 | sing | 1.34Å | 1.39Å | |
| C65 | C74 | doub | 1.40Å | 1.42Å | Aromatic |
| C65 | C66 | sing | 1.41Å | 1.41Å | Aromatic |
| C74 | C75 | sing | 1.37Å | 1.39Å | Aromatic |
| O67 | C66 | sing | 1.35Å | 1.40Å | |
| C66 | C77 | doub | 1.39Å | 1.40Å | Aromatic |
| C75 | C76 | doub | 1.39Å | 1.40Å | Aromatic |
| C77 | C76 | sing | 1.39Å | 1.39Å | Aromatic |
| C76 | O79 | sing | 1.36Å | 1.37Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C33 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C39 | H32 | sing | 1.09Å | 1.10Å | |
| C39 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.09Å | 1.10Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C45 | H40 | sing | 1.09Å | 1.10Å | |
| C46 | H41 | sing | 1.09Å | 1.10Å | |
| C46 | H42 | sing | 1.09Å | 1.10Å | |
| C48 | H43 | sing | 1.08Å | 1.08Å | |
| C52 | H44 | sing | 1.09Å | 1.10Å | |
| C52 | H45 | sing | 1.09Å | 1.10Å | |
| C53 | H46 | sing | 1.09Å | 1.10Å | |
| C53 | H47 | sing | 1.09Å | 1.10Å | |
| C54 | H48 | sing | 1.09Å | 1.10Å | |
| C54 | H49 | sing | 1.09Å | 1.10Å | |
| C59 | H50 | sing | 1.08Å | 1.08Å | |
| C60 | H51 | sing | 1.08Å | 1.08Å | |
| C63 | H52 | sing | 1.08Å | 1.08Å | |
| C70 | H53 | sing | 1.09Å | 1.10Å | |
| C70 | H54 | sing | 1.09Å | 1.10Å | |
| C72 | H55 | sing | 1.08Å | 1.08Å | |
| C73 | H56 | sing | 1.08Å | 1.08Å | |
| C74 | H57 | sing | 1.08Å | 1.08Å | |
| C75 | H58 | sing | 1.08Å | 1.08Å | |
| C77 | H59 | sing | 1.08Å | 1.08Å | |
| N5 | H60 | sing | 0.97Å | 1.00Å | |
| N55 | H61 | sing | 0.97Å | 1.00Å | |
| O15 | H62 | sing | 0.97Å | 0.95Å | |
| O79 | H63 | sing | 0.97Å | 0.95Å | |
| O82 | H64 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O9 | C8 | 112.5° | 114.0° |
| O9 | C11 | H2 | 109.5° | 109.5° |
| O9 | C11 | H3 | 109.5° | 109.4° |
| O9 | C11 | H4 | 109.5° | 109.5° |
| O9 | C8 | C10 | 111.3° | 109.7° |
| O9 | C8 | C4 | 111.4° | 109.6° |
| O9 | C8 | H6 | 108.1° | 109.6° |
| N51 | N50 | N49 | 108.1° | 110.2° |
| N50 | N51 | C47 | 108.2° | 108.9° |
| N50 | N49 | C52 | 126.1° | 125.9° |
| N50 | N49 | C48 | 109.5° | 108.3° |
| N51 | C47 | C48 | 110.1° | 106.5° |
| N51 | C47 | C46 | 123.9° | 126.8° |
| C52 | N49 | C48 | 124.4° | 125.8° |
| N49 | C52 | C53 | 111.0° | 109.5° |
| N49 | C52 | H44 | 109.1° | 109.5° |
| N49 | C52 | H45 | 109.1° | 109.5° |
| N49 | C48 | C47 | 104.1° | 106.2° |
| N49 | C48 | H43 | 128.0° | 127.0° |
| C8 | C10 | C13 | 123.3° | 120.0° |
| C10 | C8 | C4 | 112.0° | 108.8° |
| C10 | C8 | H6 | 107.1° | 109.6° |
| C8 | C10 | H7 | 118.4° | 119.8° |
| C10 | C13 | C14 | 121.5° | 120.1° |
| C13 | C10 | H7 | 118.3° | 120.2° |
| C10 | C13 | H8 | 119.2° | 120.1° |
| C52 | C53 | C54 | 112.2° | 109.5° |
| C53 | C52 | H44 | 109.1° | 109.5° |
| C53 | C52 | H45 | 109.1° | 109.4° |
| C52 | C53 | H46 | 108.8° | 109.5° |
| C52 | C53 | H47 | 108.8° | 109.5° |
| O57 | C56 | N55 | 118.9° | 120.0° |
| O57 | C56 | C58 | 123.3° | 120.0° |
| C13 | C14 | C16 | 125.0° | 119.4° |
| C13 | C14 | H1 | 117.5° | 120.2° |
| C14 | C13 | H8 | 119.2° | 119.8° |
| C14 | C16 | C18 | 121.1° | 120.4° |
| C14 | C16 | C17 | 122.9° | 119.9° |
| C16 | C14 | H1 | 117.5° | 120.4° |
| C8 | C4 | O15 | 110.2° | 109.4° |
| C8 | C4 | N5 | 109.6° | 109.8° |
| C8 | C4 | C3 | 110.2° | 109.7° |
| C4 | C8 | H6 | 106.7° | 109.6° |
| C46 | C45 | C44 | 113.6° | 109.4° |
| C45 | C46 | C47 | 112.6° | 109.4° |
| C46 | C45 | H39 | 108.4° | 109.5° |
| C46 | C45 | H40 | 108.4° | 109.5° |
| C45 | C46 | H41 | 108.6° | 109.5° |
| C45 | C46 | H42 | 108.7° | 109.5° |
| C45 | C44 | C43 | 112.9° | 109.5° |
| C45 | C44 | H37 | 108.6° | 109.5° |
| C45 | C44 | H38 | 108.6° | 109.5° |
| C44 | C45 | H39 | 108.4° | 109.5° |
| C44 | C45 | H40 | 108.4° | 109.4° |
| C48 | C47 | C46 | 126.0° | 126.8° |
| C47 | C48 | H43 | 128.0° | 126.9° |
| C47 | C46 | H41 | 108.7° | 109.5° |
| C47 | C46 | H42 | 108.7° | 109.5° |
| C16 | C18 | C19 | 110.3° | 108.4° |
| C18 | C16 | C17 | 116.0° | 119.7° |
| C16 | C18 | H14 | 109.3° | 109.6° |
| C16 | C18 | H15 | 109.3° | 109.6° |
| C18 | C19 | C24 | 120.9° | 120.2° |
| C18 | C19 | C20 | 119.8° | 119.7° |
| C19 | C18 | H14 | 109.3° | 109.7° |
| C19 | C18 | H15 | 109.3° | 109.6° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.4° | 109.4° |
| C56 | N55 | C54 | 126.2° | 120.0° |
| N55 | C56 | C58 | 117.8° | 120.0° |
| C56 | N55 | H61 | 116.9° | 120.0° |
| N55 | C54 | C53 | 110.3° | 109.5° |
| N55 | C54 | H48 | 109.3° | 109.4° |
| N55 | C54 | H49 | 109.2° | 109.5° |
| C54 | N55 | H61 | 116.9° | 120.0° |
| C56 | C58 | C59 | 120.7° | 119.6° |
| C56 | C58 | C63 | 120.8° | 119.6° |
| O15 | C4 | N5 | 108.2° | 109.4° |
| O15 | C4 | C3 | 109.8° | 109.3° |
| C4 | O15 | H62 | 109.5° | 114.0° |
| C44 | C43 | C41 | 111.3° | 109.5° |
| C44 | C43 | H35 | 109.0° | 109.5° |
| C44 | C43 | H36 | 109.0° | 109.5° |
| C43 | C44 | H37 | 108.6° | 109.5° |
| C43 | C44 | H38 | 108.6° | 109.4° |
| C54 | C53 | H46 | 108.8° | 109.4° |
| C54 | C53 | H47 | 108.8° | 109.5° |
| C53 | C54 | H48 | 109.3° | 109.5° |
| C53 | C54 | H49 | 109.3° | 109.5° |
| N5 | C4 | C3 | 108.9° | 109.2° |
| C4 | N5 | C6 | 124.0° | 120.9° |
| C4 | N5 | H60 | 118.0° | 119.5° |
| C4 | C3 | C2 | 110.1° | 108.9° |
| C4 | C3 | H9 | 109.3° | 109.6° |
| C4 | C3 | H10 | 109.3° | 109.6° |
| C43 | C41 | O36 | 115.5° | 120.0° |
| C43 | C41 | O42 | 124.0° | 120.0° |
| C41 | C43 | H35 | 109.0° | 109.5° |
| C41 | C43 | H36 | 109.0° | 109.5° |
| C24 | C19 | C20 | 119.2° | 120.2° |
| C19 | C24 | C23 | 119.9° | 120.1° |
| C19 | C24 | H18 | 120.0° | 119.9° |
| C19 | C20 | C21 | 121.0° | 120.0° |
| C19 | C20 | H17 | 119.5° | 120.0° |
| N5 | C6 | O12 | 121.9° | 118.0° |
| N5 | C6 | O1 | 118.4° | 123.9° |
| C6 | N5 | H60 | 118.0° | 119.6° |
| C24 | C23 | O25 | 120.9° | 120.0° |
| C24 | C23 | C22 | 121.1° | 120.0° |
| C23 | C24 | H18 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.2° | 119.9° |
| C20 | C21 | N30 | 116.8° | 120.2° |
| C21 | C20 | H17 | 119.5° | 120.0° |
| C59 | C58 | C63 | 118.5° | 120.9° |
| C58 | C59 | C60 | 119.7° | 121.3° |
| C58 | C59 | H50 | 120.1° | 119.3° |
| C58 | C63 | C62 | 123.6° | 119.7° |
| C58 | C63 | H52 | 118.2° | 120.1° |
| C59 | C60 | C61 | 122.4° | 120.2° |
| C60 | C59 | H50 | 120.1° | 119.4° |
| C59 | C60 | H51 | 118.8° | 119.9° |
| C3 | C2 | O1 | 106.8° | 110.0° |
| C3 | C2 | C7 | 113.9° | 109.5° |
| C2 | C3 | H9 | 109.3° | 109.6° |
| C2 | C3 | H10 | 109.3° | 109.6° |
| C3 | C2 | H16 | 108.8° | 109.2° |
| O12 | C6 | O1 | 119.8° | 118.1° |
| C6 | O1 | C2 | 120.5° | 120.3° |
| O36 | C41 | O42 | 120.5° | 120.0° |
| C41 | O36 | C35 | 117.8° | 117.0° |
| O25 | C23 | C22 | 118.0° | 120.0° |
| C23 | O25 | C26 | 116.5° | 117.0° |
| C23 | C22 | C21 | 118.6° | 119.8° |
| C23 | C22 | CL27 | 119.9° | 120.1° |
| O36 | C35 | C38 | 114.4° | 109.5° |
| O36 | C35 | C33 | 112.1° | 109.5° |
| O36 | C35 | H31 | 106.2° | 109.5° |
| C22 | C21 | N30 | 123.1° | 119.8° |
| C21 | C22 | CL27 | 121.5° | 120.1° |
| C21 | N30 | C32 | 117.4° | 120.6° |
| C21 | N30 | C31 | 123.7° | 118.9° |
| C63 | C62 | C61 | 117.0° | 118.8° |
| C63 | C62 | C64 | 115.9° | 120.6° |
| C62 | C63 | H52 | 118.2° | 120.2° |
| C60 | C61 | C62 | 118.8° | 119.1° |
| C60 | C61 | C80 | 114.6° | 120.4° |
| C61 | C60 | H51 | 118.8° | 119.9° |
| O25 | C26 | H19 | 109.5° | 109.5° |
| O25 | C26 | H20 | 109.5° | 109.5° |
| O25 | C26 | H21 | 109.5° | 109.4° |
| C32 | N30 | C31 | 118.8° | 120.5° |
| N30 | C32 | H26 | 109.5° | 109.4° |
| N30 | C32 | H27 | 109.5° | 109.5° |
| N30 | C32 | H28 | 109.4° | 109.5° |
| O1 | C2 | C7 | 108.4° | 109.5° |
| O1 | C2 | H16 | 110.3° | 109.4° |
| C2 | C7 | C29 | 119.6° | 109.4° |
| C2 | C7 | C28 | 111.3° | 109.5° |
| C2 | C7 | H5 | 105.0° | 109.4° |
| C7 | C2 | H16 | 108.6° | 109.2° |
| C39 | C38 | C35 | 116.1° | 115.8° |
| C39 | C38 | C29 | 124.8° | 117.8° |
| C39 | C38 | O40 | 113.8° | 117.7° |
| C38 | C39 | H32 | 109.5° | 109.4° |
| C38 | C39 | H33 | 109.5° | 109.5° |
| C38 | C39 | H34 | 109.5° | 109.5° |
| N30 | C31 | C33 | 115.9° | 119.3° |
| N30 | C31 | O34 | 121.1° | 120.3° |
| C38 | C35 | C33 | 113.1° | 109.4° |
| C35 | C38 | C29 | 113.7° | 117.7° |
| C35 | C38 | O40 | 118.6° | 117.9° |
| C38 | C35 | H31 | 105.0° | 109.5° |
| C35 | C33 | C31 | 113.2° | 109.7° |
| C35 | C33 | H29 | 108.5° | 109.4° |
| C35 | C33 | H30 | 108.5° | 109.4° |
| C33 | C35 | H31 | 105.0° | 109.5° |
| C61 | C62 | C64 | 127.1° | 120.6° |
| C62 | C61 | C80 | 126.7° | 120.4° |
| C62 | C64 | C69 | 121.3° | 121.6° |
| C62 | C64 | C65 | 121.2° | 121.5° |
| C72 | C73 | C69 | 122.8° | 120.0° |
| C73 | C72 | C71 | 120.8° | 118.7° |
| C73 | C72 | H55 | 119.6° | 120.7° |
| C72 | C73 | H56 | 118.6° | 120.0° |
| C73 | C69 | C64 | 123.9° | 119.6° |
| C73 | C69 | C68 | 114.9° | 121.4° |
| C69 | C73 | H56 | 118.6° | 120.0° |
| C33 | C31 | O34 | 123.0° | 120.4° |
| C31 | C33 | H29 | 108.5° | 109.4° |
| C31 | C33 | H30 | 108.5° | 109.5° |
| C61 | C80 | O81 | 116.3° | 120.0° |
| C61 | C80 | O82 | 127.5° | 120.0° |
| C72 | C71 | O78 | 120.5° | 120.3° |
| C72 | C71 | C70 | 117.9° | 119.4° |
| C71 | C72 | H55 | 119.6° | 120.6° |
| C29 | C38 | O40 | 56.6° | 57.5° |
| C38 | C29 | C7 | 125.4° | 117.7° |
| C38 | C29 | O40 | 60.7° | 57.7° |
| C38 | C29 | H25 | 113.0° | 117.8° |
| C38 | O40 | C29 | 62.7° | 64.8° |
| C29 | C7 | C28 | 109.6° | 109.5° |
| C7 | C29 | O40 | 122.6° | 118.0° |
| C29 | C7 | H5 | 104.9° | 109.5° |
| C7 | C29 | H25 | 111.7° | 115.6° |
| C28 | C7 | H5 | 105.1° | 109.5° |
| C7 | C28 | H22 | 109.5° | 109.5° |
| C7 | C28 | H23 | 109.4° | 109.4° |
| C7 | C28 | H24 | 109.5° | 109.4° |
| O40 | C29 | H25 | 114.6° | 117.8° |
| C69 | C64 | C65 | 117.4° | 116.9° |
| C64 | C69 | C68 | 121.1° | 119.0° |
| C64 | C65 | C74 | 123.0° | 121.2° |
| C64 | C65 | C66 | 120.4° | 118.4° |
| C69 | C68 | C70 | 123.1° | 120.2° |
| C69 | C68 | O67 | 120.0° | 121.4° |
| O81 | C80 | O82 | 116.2° | 120.0° |
| O78 | C71 | C70 | 121.6° | 120.3° |
| C71 | C70 | C68 | 120.4° | 120.5° |
| C71 | C70 | H53 | 106.7° | 107.2° |
| C71 | C70 | H54 | 106.7° | 107.2° |
| C80 | O82 | H64 | 109.5° | 113.9° |
| C70 | C68 | O67 | 116.9° | 118.5° |
| C68 | C70 | H53 | 106.7° | 107.2° |
| C68 | C70 | H54 | 106.7° | 107.2° |
| C68 | O67 | C66 | 120.1° | 123.7° |
| C74 | C65 | C66 | 116.6° | 120.4° |
| C65 | C74 | C75 | 122.0° | 119.7° |
| C65 | C74 | H57 | 119.0° | 120.2° |
| C65 | C66 | O67 | 120.9° | 120.6° |
| C65 | C66 | C77 | 122.2° | 119.0° |
| C74 | C75 | C76 | 119.3° | 120.3° |
| C75 | C74 | H57 | 119.0° | 120.1° |
| C74 | C75 | H58 | 120.3° | 119.9° |
| O67 | C66 | C77 | 116.8° | 120.4° |
| C66 | C77 | C76 | 118.9° | 120.0° |
| C66 | C77 | H59 | 120.6° | 120.1° |
| C75 | C76 | C77 | 120.9° | 120.6° |
| C75 | C76 | O79 | 119.3° | 119.7° |
| C76 | C75 | H58 | 120.4° | 119.8° |
| C77 | C76 | O79 | 119.8° | 119.7° |
| C76 | C77 | H59 | 120.5° | 120.0° |
| C76 | O79 | H63 | 109.5° | 114.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.4° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.6° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.8° |
| H19 | C26 | H20 | 109.5° | 109.5° |
| H19 | C26 | H21 | 109.4° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H22 | C28 | H23 | 109.4° | 109.5° |
| H22 | C28 | H24 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 109.5° |
| H26 | C32 | H27 | 109.4° | 109.4° |
| H26 | C32 | H28 | 109.5° | 109.5° |
| H27 | C32 | H28 | 109.5° | 109.5° |
| H29 | C33 | H30 | 109.5° | 109.4° |
| H32 | C39 | H33 | 109.5° | 109.4° |
| H32 | C39 | H34 | 109.5° | 109.5° |
| H33 | C39 | H34 | 109.4° | 109.6° |
| H35 | C43 | H36 | 109.4° | 109.5° |
| H37 | C44 | H38 | 109.4° | 109.5° |
| H39 | C45 | H40 | 109.5° | 109.5° |
| H41 | C46 | H42 | 109.5° | 109.5° |
| H44 | C52 | H45 | 109.5° | 109.5° |
| H46 | C53 | H47 | 109.5° | 109.5° |
| H48 | C54 | H49 | 109.5° | 109.4° |
| H53 | C70 | H54 | 109.5° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O9 | C8 | C10 | 41.3° | 90.6° |
| C11 | O9 | C8 | C4 | 84.4° | 150.0° |
| O9 | C11 | H2 | H3 | 120.0° | 120.0° |
| O9 | C11 | H2 | H4 | 120.0° | 120.0° |
| O9 | C11 | H3 | H4 | 120.0° | 120.0° |
| C11 | O9 | C8 | H6 | 158.7° | 29.7° |
| O9 | C8 | C10 | C4 | 125.4° | 119.9° |
| O9 | C8 | C10 | H6 | 117.9° | 120.3° |
| O9 | C8 | C10 | C13 | 143.1° | 123.9° |
| O9 | C8 | C4 | H6 | 117.8° | 120.3° |
| O9 | C8 | C4 | O15 | 65.7° | 80.5° |
| O9 | C8 | C4 | N5 | 53.2° | 39.6° |
| O9 | C8 | C4 | C3 | 173.0° | 159.6° |
| C8 | O9 | C11 | H2 | 180.0° | 60.0° |
| C8 | O9 | C11 | H3 | 60.0° | 60.0° |
| C8 | O9 | C11 | H4 | 60.0° | 179.9° |
| O9 | C8 | C10 | H7 | 36.9° | 56.1° |
| N51 | N50 | N49 | C52 | 179.9° | 179.7° |
| N51 | N50 | N49 | C48 | 0.0° | 0.3° |
| N50 | N51 | C47 | C48 | 0.1° | 0.5° |
| N50 | N51 | C47 | C46 | 179.9° | 179.8° |
| N49 | N50 | N51 | C47 | 0.1° | 0.5° |
| N50 | N49 | C52 | C48 | 179.8° | 180.0° |
| N50 | N49 | C52 | C53 | 127.3° | 55.0° |
| N50 | N49 | C48 | C47 | 0.1° | 0.0° |
| N50 | N49 | C48 | H43 | 179.9° | 180.0° |
| N50 | N49 | C52 | H44 | 112.4° | 175.0° |
| N50 | N49 | C52 | H45 | 7.1° | 65.0° |
| N51 | C47 | C48 | N49 | 0.1° | 0.3° |
| N51 | C47 | C46 | C45 | 5.4° | 55.3° |
| N51 | C47 | C48 | C46 | 179.8° | 179.7° |
| N51 | C47 | C46 | H41 | 125.9° | 175.3° |
| N51 | C47 | C46 | H42 | 115.0° | 64.6° |
| N51 | C47 | C48 | H43 | 179.9° | 179.8° |
| N49 | C52 | C53 | H44 | 120.2° | 120.0° |
| N49 | C52 | C53 | H45 | 120.2° | 120.0° |
| C52 | N49 | C48 | C47 | 179.8° | 180.0° |
| N49 | C52 | C53 | C54 | 113.2° | 180.0° |
| C52 | N49 | C48 | H43 | 0.2° | 0.0° |
| N49 | C52 | H44 | H45 | 119.3° | 120.1° |
| N49 | C52 | C53 | H46 | 7.2° | 60.0° |
| N49 | C52 | C53 | H47 | 126.4° | 60.0° |
| C48 | N49 | C52 | C53 | 52.5° | 125.0° |
| N49 | C48 | C47 | H43 | 180.0° | 180.0° |
| N49 | C48 | C47 | C46 | 179.9° | 180.0° |
| C48 | N49 | C52 | H44 | 67.7° | 5.0° |
| C48 | N49 | C52 | H45 | 172.8° | 115.0° |
| C8 | C10 | C13 | H7 | 180.0° | 180.0° |
| C8 | C10 | C13 | C14 | 179.9° | 178.5° |
| C10 | C8 | C4 | H6 | 116.9° | 119.8° |
| C10 | C8 | C4 | O15 | 59.6° | 39.5° |
| C10 | C8 | C4 | N5 | 178.5° | 159.5° |
| C10 | C8 | C4 | C3 | 61.7° | 80.5° |
| C8 | C10 | C13 | H8 | 0.1° | 1.9° |
| C10 | C13 | C14 | H8 | 180.0° | 179.6° |
| C10 | C13 | C14 | C16 | 179.9° | 174.5° |
| C13 | C10 | C8 | C4 | 91.5° | 116.2° |
| C10 | C13 | C14 | H1 | 0.2° | 5.8° |
| C13 | C10 | C8 | H6 | 25.2° | 3.5° |
| C52 | C53 | C54 | N55 | 71.3° | 180.0° |
| C52 | C53 | C54 | H46 | 120.4° | 120.0° |
| C52 | C53 | C54 | H47 | 120.4° | 120.1° |
| C53 | C52 | H44 | H45 | 119.3° | 119.9° |
| C52 | C53 | H46 | H47 | 118.8° | 120.1° |
| C52 | C53 | C54 | H48 | 168.6° | 60.0° |
| C52 | C53 | C54 | H49 | 48.8° | 60.0° |
| O57 | C56 | N55 | C58 | 178.9° | 180.0° |
| O57 | C56 | N55 | C54 | 119.7° | 0.0° |
| O57 | C56 | C58 | C59 | 0.5° | 180.0° |
| O57 | C56 | C58 | C63 | 179.8° | 0.2° |
| O57 | C56 | N55 | H61 | 60.4° | 180.0° |
| C13 | C14 | C16 | H1 | 180.0° | 179.7° |
| C13 | C14 | C16 | C18 | 179.9° | 177.0° |
| C13 | C14 | C16 | C17 | 0.1° | 1.6° |
| C14 | C13 | C10 | H7 | 0.1° | 1.5° |
| C14 | C16 | C18 | C17 | 179.8° | 178.6° |
| C14 | C16 | C18 | C19 | 119.1° | 130.5° |
| C16 | C14 | C13 | H8 | 0.1° | 5.9° |
| C14 | C16 | C17 | H11 | 180.0° | 64.1° |
| C14 | C16 | C17 | H12 | 60.0° | 175.9° |
| C14 | C16 | C17 | H13 | 60.0° | 55.8° |
| C14 | C16 | C18 | H14 | 1.0° | 10.8° |
| C14 | C16 | C18 | H15 | 120.8° | 109.9° |
| C8 | C4 | O15 | N5 | 119.8° | 120.3° |
| C8 | C4 | O15 | C3 | 121.5° | 120.2° |
| C8 | C4 | N5 | C3 | 120.6° | 120.3° |
| C8 | C4 | N5 | C6 | 124.0° | 147.4° |
| C8 | C4 | C3 | C2 | 163.5° | 174.0° |
| C4 | C8 | C10 | H7 | 88.5° | 63.8° |
| C8 | C4 | C3 | H9 | 76.4° | 66.2° |
| C8 | C4 | C3 | H10 | 43.4° | 54.1° |
| C8 | C4 | N5 | H60 | 56.0° | 32.6° |
| C8 | C4 | O15 | H62 | 180.0° | 60.3° |
| C46 | C45 | C44 | H39 | 120.6° | 120.0° |
| C46 | C45 | C44 | H40 | 120.6° | 120.0° |
| C45 | C46 | C47 | C48 | 174.8° | 125.0° |
| C45 | C46 | C47 | H41 | 120.4° | 120.0° |
| C45 | C46 | C47 | H42 | 120.4° | 120.0° |
| C46 | C45 | C44 | C43 | 111.1° | 180.0° |
| C46 | C45 | C44 | H37 | 128.4° | 60.0° |
| C46 | C45 | C44 | H38 | 9.5° | 60.0° |
| C46 | C45 | H39 | H40 | 118.1° | 120.0° |
| C45 | C46 | H41 | H42 | 118.5° | 120.0° |
| C44 | C45 | C46 | C47 | 125.7° | 180.0° |
| C45 | C44 | C43 | H37 | 120.5° | 120.0° |
| C45 | C44 | C43 | H38 | 120.5° | 120.0° |
| C45 | C44 | C43 | C41 | 132.7° | 180.0° |
| C45 | C44 | C43 | H35 | 12.4° | 60.0° |
| C45 | C44 | C43 | H36 | 107.0° | 60.0° |
| C45 | C44 | H37 | H38 | 118.4° | 120.0° |
| C44 | C45 | H39 | H40 | 118.1° | 120.0° |
| C44 | C45 | C46 | H41 | 5.2° | 60.0° |
| C44 | C45 | C46 | H42 | 113.9° | 60.1° |
| C48 | C47 | C46 | H41 | 54.4° | 5.0° |
| C48 | C47 | C46 | H42 | 64.7° | 115.0° |
| C47 | C46 | C45 | H39 | 5.0° | 60.0° |
| C47 | C46 | C45 | H40 | 113.7° | 60.0° |
| C47 | C46 | H41 | H42 | 118.6° | 120.0° |
| C46 | C47 | C48 | H43 | 0.1° | 0.0° |
| C16 | C18 | C19 | H14 | 120.1° | 119.7° |
| C16 | C18 | C19 | H15 | 120.1° | 119.7° |
| C16 | C18 | C19 | C24 | 105.4° | 143.4° |
| C16 | C18 | C19 | C20 | 74.4° | 36.4° |
| C18 | C16 | C14 | H1 | 0.0° | 3.4° |
| C18 | C16 | C17 | H11 | 0.2° | 114.4° |
| C18 | C16 | C17 | H12 | 120.2° | 5.6° |
| C18 | C16 | C17 | H13 | 119.8° | 125.6° |
| C16 | C18 | H14 | H15 | 119.6° | 120.5° |
| C19 | C18 | C16 | C17 | 60.7° | 48.1° |
| C18 | C19 | C24 | C20 | 179.8° | 179.7° |
| C18 | C19 | C24 | C23 | 179.8° | 179.5° |
| C18 | C19 | C20 | C21 | 179.9° | 179.4° |
| C19 | C18 | H14 | H15 | 119.7° | 120.5° |
| C18 | C19 | C20 | H17 | 0.1° | 0.6° |
| C18 | C19 | C24 | H18 | 0.2° | 0.5° |
| C17 | C16 | C14 | H1 | 179.8° | 178.1° |
| C16 | C17 | H11 | H12 | 120.0° | 120.0° |
| C16 | C17 | H11 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C17 | C16 | C18 | H14 | 179.2° | 167.8° |
| C17 | C16 | C18 | H15 | 59.4° | 71.6° |
| C56 | N55 | C54 | H61 | 180.0° | 179.9° |
| C56 | N55 | C54 | C53 | 178.9° | 180.0° |
| N55 | C56 | C58 | C59 | 179.4° | 0.0° |
| N55 | C56 | C58 | C63 | 1.0° | 179.8° |
| C56 | N55 | C54 | H48 | 58.7° | 60.0° |
| C56 | N55 | C54 | H49 | 61.0° | 59.9° |
| C54 | N55 | C56 | C58 | 61.4° | 180.0° |
| N55 | C54 | C53 | H48 | 120.2° | 120.0° |
| N55 | C54 | C53 | H49 | 120.1° | 120.0° |
| N55 | C54 | C53 | H46 | 168.4° | 60.0° |
| N55 | C54 | C53 | H47 | 49.1° | 59.9° |
| N55 | C54 | H48 | H49 | 119.6° | 119.9° |
| C56 | C58 | C59 | C63 | 179.6° | 179.8° |
| C56 | C58 | C59 | C60 | 179.8° | 180.0° |
| C56 | C58 | C63 | C62 | 180.0° | 179.8° |
| C56 | C58 | C59 | H50 | 0.3° | 0.0° |
| C56 | C58 | C63 | H52 | 0.0° | 0.1° |
| C58 | C56 | N55 | H61 | 118.6° | 0.0° |
| O15 | C4 | N5 | C3 | 119.3° | 119.6° |
| O15 | C4 | N5 | C6 | 115.8° | 92.6° |
| O15 | C4 | C3 | C2 | 75.0° | 66.0° |
| O15 | C4 | C8 | H6 | 176.5° | 159.2° |
| O15 | C4 | C3 | H9 | 45.1° | 53.8° |
| O15 | C4 | C3 | H10 | 164.9° | 174.1° |
| O15 | C4 | N5 | H60 | 64.2° | 87.4° |
| C44 | C43 | C41 | H35 | 120.3° | 120.0° |
| C44 | C43 | C41 | H36 | 120.3° | 120.0° |
| C44 | C43 | C41 | O36 | 115.3° | 180.0° |
| C44 | C43 | C41 | O42 | 64.7° | 0.0° |
| C44 | C43 | H35 | H36 | 119.2° | 120.0° |
| C43 | C44 | H37 | H38 | 118.4° | 120.0° |
| C43 | C44 | C45 | H39 | 9.5° | 60.0° |
| C43 | C44 | C45 | H40 | 128.3° | 60.0° |
| C54 | C53 | C52 | H44 | 126.6° | 59.9° |
| C54 | C53 | C52 | H45 | 7.1° | 60.0° |
| C54 | C53 | H46 | H47 | 118.8° | 120.0° |
| C53 | C54 | H48 | H49 | 119.6° | 120.0° |
| C53 | C54 | N55 | H61 | 1.1° | 0.1° |
| C4 | N5 | C6 | H60 | 180.0° | 180.0° |
| N5 | C4 | C3 | C2 | 43.3° | 53.6° |
| C4 | N5 | C6 | O12 | 162.1° | 179.5° |
| C4 | N5 | C6 | O1 | 17.8° | 0.5° |
| N5 | C4 | C8 | H6 | 64.6° | 80.7° |
| N5 | C4 | C3 | H9 | 163.4° | 173.5° |
| N5 | C4 | C3 | H10 | 76.8° | 66.3° |
| N5 | C4 | O15 | H62 | 60.2° | 60.0° |
| C3 | C4 | N5 | C6 | 3.4° | 27.0° |
| C4 | C3 | C2 | H9 | 120.1° | 119.8° |
| C4 | C3 | C2 | H10 | 120.1° | 119.9° |
| C4 | C3 | C2 | O1 | 63.6° | 55.5° |
| C4 | C3 | C2 | C7 | 176.8° | 175.9° |
| C3 | C4 | C8 | H6 | 55.2° | 39.3° |
| C4 | C3 | H9 | H10 | 119.7° | 120.3° |
| C4 | C3 | C2 | H16 | 55.5° | 64.6° |
| C3 | C4 | N5 | H60 | 176.5° | 153.0° |
| C3 | C4 | O15 | H62 | 58.5° | 179.5° |
| C43 | C41 | O36 | O42 | 179.9° | 179.9° |
| C43 | C41 | O36 | C35 | 178.5° | 180.0° |
| C41 | C43 | H35 | H36 | 119.2° | 120.0° |
| C41 | C43 | C44 | H37 | 106.8° | 60.0° |
| C41 | C43 | C44 | H38 | 12.2° | 60.0° |
| C19 | C24 | C23 | H18 | 180.0° | 179.9° |
| C24 | C19 | C20 | C21 | 0.3° | 0.4° |
| C19 | C24 | C23 | O25 | 179.9° | 180.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.1° |
| C24 | C19 | C18 | H14 | 134.5° | 96.9° |
| C24 | C19 | C18 | H15 | 14.7° | 23.7° |
| C24 | C19 | C20 | H17 | 179.7° | 179.6° |
| C20 | C19 | C24 | C23 | 0.0° | 0.2° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.3° |
| C19 | C20 | C21 | N30 | 179.9° | 179.3° |
| C20 | C19 | C18 | H14 | 45.7° | 83.3° |
| C20 | C19 | C18 | H15 | 165.5° | 156.0° |
| C20 | C19 | C24 | H18 | 180.0° | 179.7° |
| N5 | C6 | O12 | O1 | 179.9° | 180.0° |
| N5 | C6 | O1 | C2 | 5.3° | 1.0° |
| C24 | C23 | O25 | C22 | 179.8° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.1° |
| C24 | C23 | O25 | C26 | 58.9° | 0.0° |
| C24 | C23 | C22 | CL27 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | N30 | 179.5° | 179.6° |
| C20 | C21 | N30 | C32 | 99.2° | 179.8° |
| C20 | C21 | C22 | CL27 | 179.8° | 179.9° |
| C20 | C21 | N30 | C31 | 80.7° | 0.3° |
| C58 | C59 | C60 | H50 | 180.0° | 180.0° |
| C59 | C58 | C63 | C62 | 0.4° | 0.5° |
| C58 | C59 | C60 | C61 | 0.0° | 0.0° |
| C58 | C59 | C60 | H51 | 180.0° | 179.9° |
| C59 | C58 | C63 | H52 | 179.6° | 179.7° |
| C63 | C58 | C59 | C60 | 0.1° | 0.3° |
| C58 | C63 | C62 | H52 | 180.0° | 179.9° |
| C58 | C63 | C62 | C61 | 0.4° | 0.4° |
| C58 | C63 | C62 | C64 | 179.9° | 179.7° |
| C63 | C58 | C59 | H50 | 179.9° | 179.8° |
| C59 | C60 | C61 | H51 | 180.0° | 179.9° |
| C59 | C60 | C61 | C62 | 0.0° | 0.0° |
| C59 | C60 | C61 | C80 | 179.9° | 180.0° |
| C3 | C2 | O1 | C6 | 44.8° | 29.8° |
| C3 | C2 | O1 | C7 | 123.1° | 120.4° |
| C3 | C2 | O1 | H16 | 118.1° | 120.0° |
| C3 | C2 | C7 | H16 | 121.4° | 119.5° |
| C3 | C2 | C7 | C29 | 60.7° | 94.6° |
| C3 | C2 | C7 | C28 | 169.9° | 145.4° |
| C3 | C2 | C7 | H5 | 56.7° | 25.4° |
| C2 | C3 | H9 | H10 | 119.7° | 120.3° |
| O12 | C6 | O1 | C2 | 174.8° | 179.1° |
| O12 | C6 | N5 | H60 | 17.9° | 0.5° |
| C6 | O1 | C2 | C7 | 167.9° | 150.2° |
| C6 | O1 | C2 | H16 | 73.3° | 90.1° |
| O1 | C6 | N5 | H60 | 162.2° | 179.6° |
| C41 | O36 | C35 | C38 | 95.8° | 150.0° |
| C41 | O36 | C35 | C33 | 133.7° | 90.1° |
| C41 | O36 | C35 | H31 | 19.5° | 30.0° |
| O36 | C41 | C43 | H35 | 5.0° | 60.0° |
| O36 | C41 | C43 | H36 | 124.4° | 60.0° |
| O42 | C41 | O36 | C35 | 1.4° | 0.0° |
| O42 | C41 | C43 | H35 | 175.0° | 119.9° |
| O42 | C41 | C43 | H36 | 55.6° | 120.0° |
| O25 | C23 | C22 | C21 | 179.8° | 179.9° |
| O25 | C23 | C22 | CL27 | 0.2° | 0.1° |
| O25 | C23 | C24 | H18 | 0.1° | 0.0° |
| C23 | O25 | C26 | H19 | 180.0° | 180.0° |
| C23 | O25 | C26 | H20 | 60.0° | 60.0° |
| C23 | O25 | C26 | H21 | 60.0° | 60.0° |
| C23 | C22 | C21 | CL27 | 179.9° | 180.0° |
| C23 | C22 | C21 | N30 | 179.7° | 179.5° |
| C22 | C23 | O25 | C26 | 121.3° | 180.0° |
| C22 | C23 | C24 | H18 | 179.9° | 180.0° |
| O36 | C35 | C38 | C39 | 53.8° | 115.4° |
| O36 | C35 | C38 | C33 | 130.0° | 119.9° |
| O36 | C35 | C38 | H31 | 116.0° | 120.0° |
| O36 | C35 | C33 | H31 | 114.9° | 120.0° |
| O36 | C35 | C33 | C31 | 53.6° | 3.6° |
| O36 | C35 | C38 | C29 | 101.4° | 31.5° |
| O36 | C35 | C38 | O40 | 165.0° | 97.4° |
| O36 | C35 | C33 | H29 | 67.0° | 116.3° |
| O36 | C35 | C33 | H30 | 174.1° | 123.8° |
| C22 | C21 | N30 | C32 | 81.3° | 0.2° |
| C22 | C21 | N30 | C31 | 98.8° | 179.9° |
| C22 | C21 | C20 | H17 | 179.6° | 179.7° |
| C21 | N30 | C32 | C31 | 179.9° | 179.9° |
| N30 | C21 | C22 | CL27 | 0.3° | 0.5° |
| C21 | N30 | C31 | C33 | 0.3° | 178.3° |
| C21 | N30 | C31 | O34 | 179.9° | 1.7° |
| N30 | C21 | C20 | H17 | 0.1° | 0.7° |
| C21 | N30 | C32 | H26 | 180.0° | 58.7° |
| C21 | N30 | C32 | H27 | 60.0° | 178.6° |
| C21 | N30 | C32 | H28 | 60.0° | 61.3° |
| C63 | C62 | C61 | C60 | 0.2° | 0.2° |
| C63 | C62 | C61 | C64 | 179.5° | 179.9° |
| C63 | C62 | C61 | C80 | 179.9° | 179.8° |
| C63 | C62 | C64 | C69 | 56.6° | 75.2° |
| C63 | C62 | C64 | C65 | 122.3° | 104.5° |
| C60 | C61 | C62 | C80 | 180.0° | 180.0° |
| C60 | C61 | C62 | C64 | 179.6° | 180.0° |
| C60 | C61 | C80 | O81 | 0.1° | 180.0° |
| C60 | C61 | C80 | O82 | 179.9° | 0.0° |
| C61 | C60 | C59 | H50 | 179.9° | 180.0° |
| O25 | C26 | H19 | H20 | 120.0° | 120.0° |
| O25 | C26 | H19 | H21 | 120.0° | 120.0° |
| O25 | C26 | H20 | H21 | 120.0° | 120.0° |
| C32 | N30 | C31 | C33 | 179.8° | 1.8° |
| C32 | N30 | C31 | O34 | 0.2° | 178.2° |
| N30 | C32 | H26 | H27 | 120.0° | 119.9° |
| N30 | C32 | H26 | H28 | 120.0° | 120.0° |
| N30 | C32 | H27 | H28 | 120.0° | 120.0° |
| O1 | C2 | C7 | H16 | 119.8° | 119.8° |
| O1 | C2 | C7 | C29 | 179.4° | 144.7° |
| O1 | C2 | C7 | C28 | 51.1° | 24.7° |
| O1 | C2 | C7 | H5 | 62.1° | 95.3° |
| O1 | C2 | C3 | H9 | 176.3° | 175.3° |
| O1 | C2 | C3 | H10 | 56.5° | 64.4° |
| C2 | C7 | C29 | C38 | 72.5° | 137.7° |
| C2 | C7 | C29 | C28 | 130.2° | 120.0° |
| C2 | C7 | C29 | H5 | 117.4° | 119.9° |
| C2 | C7 | C28 | H5 | 113.2° | 120.0° |
| C2 | C7 | C29 | O40 | 147.5° | 156.1° |
| C7 | C2 | C3 | H9 | 56.7° | 64.3° |
| C7 | C2 | C3 | H10 | 63.1° | 55.9° |
| C2 | C7 | C28 | H22 | 180.0° | 180.0° |
| C2 | C7 | C28 | H23 | 60.0° | 60.0° |
| C2 | C7 | C28 | H24 | 60.0° | 60.0° |
| C2 | C7 | C29 | H25 | 70.7° | 9.0° |
| C39 | C38 | C35 | C29 | 155.3° | 147.0° |
| C39 | C38 | C35 | O40 | 141.2° | 147.1° |
| C39 | C38 | C35 | C33 | 76.1° | 4.5° |
| C39 | C38 | C29 | O40 | 97.6° | 106.6° |
| C39 | C38 | C29 | C7 | 13.4° | 0.5° |
| C39 | C38 | C29 | H25 | 156.2° | 146.5° |
| C39 | C38 | C35 | H31 | 169.9° | 124.6° |
| C38 | C39 | H32 | H33 | 120.0° | 119.9° |
| C38 | C39 | H32 | H34 | 120.0° | 120.0° |
| C38 | C39 | H33 | H34 | 120.0° | 120.1° |
| N30 | C31 | C33 | C35 | 118.6° | 146.4° |
| N30 | C31 | C33 | O34 | 179.5° | 180.0° |
| C31 | N30 | C32 | H26 | 0.1° | 121.3° |
| C31 | N30 | C32 | H27 | 119.9° | 1.4° |
| C31 | N30 | C32 | H28 | 120.1° | 118.7° |
| N30 | C31 | C33 | H29 | 2.0° | 26.4° |
| N30 | C31 | C33 | H30 | 120.9° | 93.5° |
| C38 | C35 | C33 | H31 | 113.9° | 120.0° |
| C38 | C35 | C33 | C31 | 175.3° | 116.3° |
| C35 | C38 | C29 | O40 | 109.6° | 107.1° |
| C35 | C38 | C29 | C7 | 139.4° | 145.8° |
| C35 | C38 | C29 | H25 | 3.4° | 0.2° |
| C38 | C35 | C33 | H29 | 64.2° | 123.7° |
| C38 | C35 | C33 | H30 | 54.7° | 3.8° |
| C35 | C38 | C39 | H32 | 180.0° | 57.1° |
| C35 | C38 | C39 | H33 | 60.0° | 177.0° |
| C35 | C38 | C39 | H34 | 60.0° | 62.9° |
| C35 | C33 | C31 | H29 | 120.6° | 120.0° |
| C35 | C33 | C31 | H30 | 120.5° | 120.1° |
| C35 | C33 | C31 | O34 | 61.9° | 33.7° |
| C33 | C35 | C38 | C29 | 128.6° | 151.5° |
| C33 | C35 | C38 | O40 | 65.0° | 142.6° |
| C35 | C33 | H29 | H30 | 118.3° | 119.9° |
| C61 | C62 | C64 | C69 | 123.9° | 105.0° |
| C61 | C62 | C64 | C65 | 57.2° | 75.3° |
| C62 | C61 | C80 | O81 | 180.0° | 0.0° |
| C62 | C61 | C80 | O82 | 0.1° | 180.0° |
| C62 | C61 | C60 | H51 | 180.0° | 180.0° |
| C61 | C62 | C63 | H52 | 179.6° | 179.7° |
| C62 | C64 | C69 | C73 | 0.8° | 0.1° |
| C64 | C62 | C61 | C80 | 0.4° | 0.0° |
| C62 | C64 | C69 | C65 | 178.9° | 179.7° |
| C62 | C64 | C69 | C68 | 179.6° | 180.0° |
| C62 | C64 | C65 | C74 | 0.4° | 0.1° |
| C62 | C64 | C65 | C66 | 179.7° | 180.0° |
| C64 | C62 | C63 | H52 | 0.1° | 0.1° |
| C72 | C73 | C69 | H56 | 180.0° | 179.9° |
| C73 | C72 | C71 | H55 | 180.0° | 179.6° |
| C72 | C73 | C69 | C64 | 179.8° | 180.0° |
| C72 | C73 | C69 | C68 | 0.2° | 0.1° |
| C73 | C72 | C71 | O78 | 179.9° | 179.7° |
| C73 | C72 | C71 | C70 | 0.2° | 0.3° |
| C69 | C73 | C72 | C71 | 0.2° | 0.4° |
| C73 | C69 | C64 | C68 | 179.5° | 179.9° |
| C73 | C69 | C64 | C65 | 179.8° | 179.8° |
| C73 | C69 | C68 | C70 | 0.1° | 0.2° |
| C73 | C69 | C68 | O67 | 179.9° | 179.9° |
| C69 | C73 | C72 | H55 | 179.7° | 180.0° |
| C31 | C33 | H29 | H30 | 118.3° | 120.0° |
| C31 | C33 | C35 | H31 | 61.4° | 123.7° |
| O34 | C31 | C33 | H29 | 177.5° | 153.6° |
| O34 | C31 | C33 | H30 | 58.6° | 86.4° |
| C61 | C80 | O81 | O82 | 179.9° | 180.0° |
| C80 | C61 | C60 | H51 | 0.1° | 0.0° |
| C61 | C80 | O82 | H64 | 179.9° | 180.0° |
| C72 | C71 | O78 | C70 | 179.9° | 180.0° |
| C72 | C71 | C70 | C68 | 0.0° | 0.0° |
| C72 | C71 | C70 | H53 | 121.5° | 122.7° |
| C72 | C71 | C70 | H54 | 121.6° | 122.8° |
| C71 | C72 | C73 | H56 | 179.8° | 179.8° |
| C38 | C29 | C7 | O40 | 75.0° | 66.1° |
| C38 | C29 | C7 | H25 | 143.2° | 146.7° |
| C38 | C29 | C7 | C28 | 157.3° | 102.2° |
| C38 | C29 | O40 | H25 | 103.7° | 106.9° |
| C38 | C29 | C7 | H5 | 44.9° | 17.8° |
| C29 | C38 | C35 | H31 | 14.6° | 88.5° |
| C29 | C38 | C39 | H32 | 27.8° | 89.8° |
| C29 | C38 | C39 | H33 | 147.8° | 30.1° |
| C29 | C38 | C39 | H34 | 92.2° | 150.2° |
| O40 | C38 | C35 | H31 | 48.9° | 22.6° |
| O40 | C38 | C39 | H32 | 37.0° | 155.6° |
| O40 | C38 | C39 | H33 | 83.0° | 35.7° |
| O40 | C38 | C39 | H34 | 157.0° | 84.4° |
| C29 | C7 | C28 | H5 | 112.3° | 120.0° |
| C7 | C29 | O40 | H25 | 140.9° | 146.5° |
| C29 | C7 | C2 | H16 | 60.8° | 25.0° |
| C29 | C7 | C28 | H22 | 45.5° | 60.0° |
| C29 | C7 | C28 | H23 | 165.4° | 180.0° |
| C29 | C7 | C28 | H24 | 74.6° | 60.0° |
| C28 | C7 | C29 | O40 | 82.3° | 36.1° |
| C28 | C7 | C2 | H16 | 68.7° | 95.1° |
| C7 | C28 | H22 | H23 | 120.0° | 119.9° |
| C7 | C28 | H22 | H24 | 120.0° | 120.0° |
| C7 | C28 | H23 | H24 | 120.0° | 120.0° |
| C28 | C7 | C29 | H25 | 59.5° | 111.1° |
| O40 | C29 | C7 | H5 | 30.1° | 84.0° |
| C64 | C69 | C68 | C70 | 179.7° | 179.7° |
| C64 | C69 | C68 | O67 | 0.3° | 0.0° |
| C69 | C64 | C65 | C74 | 179.4° | 179.8° |
| C69 | C64 | C65 | C66 | 0.7° | 0.3° |
| C64 | C69 | C73 | H56 | 0.3° | 0.1° |
| C65 | C64 | C69 | C68 | 0.7° | 0.3° |
| C64 | C65 | C74 | C66 | 179.9° | 180.0° |
| C64 | C65 | C74 | C75 | 179.3° | 180.0° |
| C64 | C65 | C66 | O67 | 0.4° | 0.0° |
| C64 | C65 | C66 | C77 | 179.7° | 180.0° |
| C64 | C65 | C74 | H57 | 0.7° | 0.1° |
| C69 | C68 | C70 | C71 | 0.0° | 0.3° |
| C69 | C68 | C70 | O67 | 180.0° | 179.7° |
| C69 | C68 | O67 | C66 | 0.0° | 0.3° |
| C69 | C68 | C70 | H53 | 121.5° | 122.5° |
| C69 | C68 | C70 | H54 | 121.5° | 123.1° |
| C68 | C69 | C73 | H56 | 179.8° | 180.0° |
| O81 | C80 | O82 | H64 | 0.0° | 0.0° |
| O78 | C71 | C70 | C68 | 180.0° | 180.0° |
| O78 | C71 | C70 | H53 | 58.4° | 57.2° |
| O78 | C71 | C70 | H54 | 58.5° | 57.2° |
| O78 | C71 | C72 | H55 | 0.1° | 0.0° |
| C71 | C70 | C68 | H53 | 121.6° | 122.8° |
| C71 | C70 | C68 | H54 | 121.5° | 122.8° |
| C71 | C70 | C68 | O67 | 180.0° | 179.9° |
| C71 | C70 | H53 | H54 | 115.1° | 114.6° |
| C70 | C71 | C72 | H55 | 179.8° | 180.0° |
| C70 | C68 | O67 | C66 | 180.0° | 180.0° |
| C68 | C70 | H53 | H54 | 115.1° | 114.7° |
| C68 | O67 | C66 | C65 | 0.0° | 0.4° |
| C68 | O67 | C66 | C77 | 180.0° | 179.7° |
| O67 | C68 | C70 | H53 | 58.5° | 57.2° |
| O67 | C68 | C70 | H54 | 58.4° | 57.3° |
| C65 | C74 | C75 | H57 | 180.0° | 179.9° |
| C74 | C65 | C66 | O67 | 179.7° | 179.9° |
| C74 | C65 | C66 | C77 | 0.3° | 0.0° |
| C65 | C74 | C75 | C76 | 0.7° | 0.1° |
| C65 | C74 | C75 | H58 | 179.3° | 180.0° |
| C66 | C65 | C74 | C75 | 0.6° | 0.0° |
| C65 | C66 | O67 | C77 | 179.9° | 180.0° |
| C65 | C66 | C77 | C76 | 0.1° | 0.1° |
| C66 | C65 | C74 | H57 | 179.4° | 180.0° |
| C65 | C66 | C77 | H59 | 180.0° | 180.0° |
| C74 | C75 | C76 | H58 | 180.0° | 179.9° |
| C74 | C75 | C76 | C77 | 0.3° | 0.1° |
| C74 | C75 | C76 | O79 | 179.6° | 180.0° |
| O67 | C66 | C77 | C76 | 180.0° | 179.9° |
| O67 | C66 | C77 | H59 | 0.0° | 0.0° |
| C66 | C77 | C76 | C75 | 0.0° | 0.1° |
| C66 | C77 | C76 | H59 | 180.0° | 179.9° |
| C66 | C77 | C76 | O79 | 180.0° | 180.0° |
| C75 | C76 | C77 | O79 | 180.0° | 179.9° |
| C76 | C75 | C74 | H57 | 179.3° | 180.0° |
| C75 | C76 | C77 | H59 | 180.0° | 180.0° |
| C75 | C76 | O79 | H63 | 180.0° | 90.0° |
| C77 | C76 | C75 | H58 | 179.6° | 180.0° |
| C77 | C76 | O79 | H63 | 0.0° | 90.0° |
| O79 | C76 | C75 | H58 | 0.4° | 0.1° |
| O79 | C76 | C77 | H59 | 0.0° | 0.1° |
| H1 | C14 | C13 | H8 | 179.8° | 173.8° |
| H2 | C11 | H3 | H4 | 120.0° | 120.1° |
| H5 | C7 | C2 | H16 | 178.1° | 144.9° |
| H5 | C7 | C28 | H22 | 66.8° | 60.0° |
| H5 | C7 | C28 | H23 | 53.1° | 59.9° |
| H5 | C7 | C28 | H24 | 173.2° | 180.0° |
| H5 | C7 | C29 | H25 | 171.9° | 128.9° |
| H6 | C8 | C10 | H7 | 154.8° | 176.5° |
| H7 | C10 | C13 | H8 | 179.9° | 178.1° |
| H9 | C3 | C2 | H16 | 64.6° | 55.2° |
| H10 | C3 | C2 | H16 | 175.5° | 175.5° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H19 | C26 | H20 | H21 | 120.0° | 120.0° |
| H22 | C28 | H23 | H24 | 120.0° | 120.1° |
| H26 | C32 | H27 | H28 | 120.0° | 120.1° |
| H29 | C33 | C35 | H31 | 178.1° | 3.7° |
| H30 | C33 | C35 | H31 | 59.2° | 116.2° |
| H32 | C39 | H33 | H34 | 120.0° | 120.1° |
| H35 | C43 | C44 | H37 | 133.0° | 180.0° |
| H35 | C43 | C44 | H38 | 108.1° | 60.0° |
| H36 | C43 | C44 | H37 | 13.5° | 60.0° |
| H36 | C43 | C44 | H38 | 132.5° | 180.0° |
| H37 | C44 | C45 | H39 | 111.0° | 180.0° |
| H37 | C44 | C45 | H40 | 7.8° | 60.0° |
| H38 | C44 | C45 | H39 | 130.1° | 60.0° |
| H38 | C44 | C45 | H40 | 111.1° | 180.0° |
| H39 | C45 | C46 | H41 | 115.4° | 180.0° |
| H39 | C45 | C46 | H42 | 125.5° | 60.0° |
| H40 | C45 | C46 | H41 | 125.8° | 60.0° |
| H40 | C45 | C46 | H42 | 6.7° | 180.0° |
| H44 | C52 | C53 | H46 | 113.0° | 60.0° |
| H44 | C52 | C53 | H47 | 6.2° | 180.0° |
| H45 | C52 | C53 | H46 | 127.4° | 180.0° |
| H45 | C52 | C53 | H47 | 113.3° | 60.0° |
| H46 | C53 | C54 | H48 | 48.2° | 180.0° |
| H46 | C53 | C54 | H49 | 71.5° | 60.0° |
| H47 | C53 | C54 | H48 | 71.0° | 60.1° |
| H47 | C53 | C54 | H49 | 169.2° | 180.0° |
| H48 | C54 | N55 | H61 | 121.2° | 120.1° |
| H49 | C54 | N55 | H61 | 119.0° | 120.0° |
| H50 | C59 | C60 | H51 | 0.1° | 0.0° |
| H55 | C72 | C73 | H56 | 0.3° | 0.1° |
| H57 | C74 | C75 | H58 | 0.7° | 0.1° |
