IEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C60 | sing | 1.89Å | 1.89Å | |
| O65 | C57 | doub | 1.22Å | 1.23Å | |
| C57 | N56 | sing | 1.34Å | 1.39Å | |
| C57 | C58 | sing | 1.47Å | 1.48Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | C30 | sing | 1.53Å | 1.48Å | |
| C60 | C58 | doub | 1.39Å | 1.42Å | Aromatic |
| C60 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| N56 | C54 | doub | 1.32Å | 1.31Å | |
| C58 | C59 | sing | 1.40Å | 1.41Å | Aromatic |
| C61 | C62 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.53Å | 1.48Å | |
| C67 | C64 | sing | 1.54Å | 1.54Å | |
| C67 | C68 | sing | 1.55Å | 1.53Å | |
| C54 | N55 | sing | 1.36Å | 1.38Å | |
| C54 | N53 | sing | 1.37Å | 1.38Å | |
| C59 | N55 | sing | 1.39Å | 1.41Å | |
| C59 | C63 | doub | 1.39Å | 1.39Å | Aromatic |
| C64 | N53 | sing | 1.47Å | 1.50Å | |
| C64 | C70 | sing | 1.54Å | 1.53Å | |
| C30 | C26 | sing | 1.51Å | 1.54Å | |
| C30 | F31 | sing | 1.40Å | 1.41Å | |
| C62 | C63 | sing | 1.38Å | 1.38Å | Aromatic |
| N55 | C50 | sing | 1.39Å | 1.40Å | |
| C25 | C21 | sing | 1.53Å | 1.53Å | |
| N53 | C49 | sing | 1.39Å | 1.43Å | |
| O27 | C26 | doub | 1.21Å | 1.22Å | |
| C68 | C69 | sing | 1.55Å | 1.49Å | |
| C26 | N22 | sing | 1.35Å | 1.34Å | |
| C69 | C70 | sing | 1.54Å | 1.52Å | |
| N22 | C20 | sing | 1.46Å | 1.46Å | |
| C50 | C49 | doub | 1.40Å | 1.39Å | Aromatic |
| C50 | C51 | sing | 1.39Å | 1.39Å | Aromatic |
| C49 | C48 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.51Å | 1.54Å | |
| C51 | C52 | doub | 1.38Å | 1.38Å | Aromatic |
| C48 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C52 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | C44 | sing | 1.51Å | 1.52Å | |
| C18 | O19 | doub | 1.21Å | 1.21Å | |
| C18 | N16 | sing | 1.35Å | 1.35Å | |
| C15 | N16 | sing | 1.48Å | 1.47Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| N16 | C11 | sing | 1.47Å | 1.47Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| O17 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C13 | sing | 1.55Å | 1.52Å | |
| C42 | N41 | sing | 1.47Å | 1.50Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| O12 | C10 | doub | 1.21Å | 1.24Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | |
| N41 | C46 | sing | 1.47Å | 1.50Å | |
| N41 | C40 | sing | 1.47Å | 1.51Å | |
| N9 | C8 | sing | 1.47Å | 1.45Å | |
| C40 | C39 | sing | 1.53Å | 1.52Å | |
| C8 | C2 | sing | 1.51Å | 1.51Å | |
| C39 | C38 | sing | 1.53Å | 1.52Å | |
| O37 | C38 | sing | 1.43Å | 1.44Å | |
| O37 | C3 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | S35 | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | C32 | doub | 1.35Å | 1.38Å | Aromatic |
| S35 | C34 | sing | 1.71Å | 1.72Å | Aromatic |
| C32 | C36 | sing | 1.51Å | 1.49Å | |
| C32 | N33 | sing | 1.32Å | 1.38Å | Aromatic |
| C34 | N33 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O17 | H19 | sing | 0.97Å | 0.95Å | |
| N22 | H20 | sing | 0.97Å | 1.00Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.08Å | 1.08Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | 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 | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C46 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H49 | sing | 1.08Å | 1.08Å | |
| C51 | H50 | sing | 1.08Å | 1.08Å | |
| C52 | H51 | sing | 1.08Å | 1.08Å | |
| C61 | H53 | sing | 1.08Å | 1.08Å | |
| C62 | H54 | sing | 1.08Å | 1.08Å | |
| C63 | H55 | sing | 1.08Å | 1.08Å | |
| C64 | H56 | sing | 1.09Å | 1.10Å | |
| C67 | H57 | sing | 1.09Å | 1.10Å | |
| C67 | H58 | sing | 1.09Å | 1.10Å | |
| C68 | H59 | sing | 1.09Å | 1.10Å | |
| C68 | H60 | sing | 1.09Å | 1.10Å | |
| C69 | H61 | sing | 1.09Å | 1.10Å | |
| C69 | H62 | sing | 1.09Å | 1.10Å | |
| C70 | H63 | sing | 1.09Å | 1.10Å | |
| C70 | H64 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C60 | C58 | 123.2° | 120.3° |
| BR1 | C60 | C61 | 114.7° | 120.3° |
| O65 | C57 | N56 | 119.9° | 120.8° |
| O65 | C57 | C58 | 121.9° | 120.7° |
| N56 | C57 | C58 | 117.9° | 118.5° |
| C57 | N56 | C54 | 121.0° | 122.3° |
| C57 | C58 | C60 | 124.7° | 122.0° |
| C57 | C58 | C59 | 119.2° | 117.9° |
| C29 | C28 | C30 | 59.3° | 60.0° |
| C28 | C29 | C30 | 59.3° | 60.1° |
| C29 | C28 | H13 | 120.1° | 117.5° |
| C29 | C28 | H14 | 120.1° | 117.5° |
| C28 | C29 | H27 | 120.1° | 117.5° |
| C28 | C29 | H28 | 120.1° | 117.6° |
| C28 | C30 | C29 | 61.5° | 60.0° |
| C28 | C30 | C26 | 120.3° | 117.5° |
| C28 | C30 | F31 | 114.4° | 117.5° |
| C30 | C28 | H13 | 120.1° | 117.5° |
| C30 | C28 | H14 | 120.1° | 117.5° |
| C58 | C60 | C61 | 121.8° | 119.4° |
| C60 | C58 | C59 | 116.1° | 120.1° |
| C60 | C61 | C62 | 119.8° | 120.5° |
| C60 | C61 | H53 | 120.1° | 119.7° |
| N56 | C54 | N55 | 123.4° | 122.1° |
| N56 | C54 | N53 | 127.7° | 129.3° |
| C58 | C59 | N55 | 118.0° | 118.7° |
| C58 | C59 | C63 | 121.6° | 119.7° |
| C61 | C62 | C63 | 120.4° | 120.7° |
| C62 | C61 | H53 | 120.1° | 119.8° |
| C61 | C62 | H54 | 119.8° | 119.7° |
| C29 | C30 | C26 | 123.6° | 117.5° |
| C29 | C30 | F31 | 114.5° | 117.5° |
| C30 | C29 | H27 | 120.1° | 117.5° |
| C30 | C29 | H28 | 120.1° | 117.5° |
| C64 | C67 | C68 | 105.4° | 104.1° |
| C67 | C64 | N53 | 114.6° | 110.0° |
| C67 | C64 | C70 | 105.8° | 106.6° |
| C67 | C64 | H56 | 107.0° | 110.1° |
| C64 | C67 | H57 | 110.5° | 110.5° |
| C64 | C67 | H58 | 110.5° | 110.4° |
| C67 | C68 | C69 | 105.0° | 102.7° |
| C68 | C67 | H57 | 110.5° | 110.5° |
| C68 | C67 | H58 | 110.5° | 110.5° |
| C67 | C68 | H59 | 110.6° | 110.7° |
| C67 | C68 | H60 | 110.6° | 110.8° |
| N55 | C54 | N53 | 108.6° | 108.6° |
| C54 | N55 | C59 | 120.2° | 120.6° |
| C54 | N55 | C50 | 108.8° | 108.5° |
| C54 | N53 | C64 | 122.0° | 125.7° |
| C54 | N53 | C49 | 107.7° | 108.5° |
| N55 | C59 | C63 | 120.5° | 121.6° |
| C59 | N55 | C50 | 130.8° | 130.9° |
| C59 | C63 | C62 | 120.1° | 119.7° |
| C59 | C63 | H55 | 120.0° | 120.2° |
| N53 | C64 | C70 | 114.4° | 110.0° |
| C64 | N53 | C49 | 130.3° | 125.8° |
| N53 | C64 | H56 | 107.5° | 110.0° |
| C64 | C70 | C69 | 104.9° | 106.6° |
| C70 | C64 | H56 | 107.1° | 110.1° |
| C64 | C70 | H63 | 110.6° | 110.0° |
| C64 | C70 | H64 | 110.6° | 110.0° |
| C26 | C30 | F31 | 113.1° | 115.6° |
| C30 | C26 | O27 | 120.8° | 120.0° |
| C30 | C26 | N22 | 114.5° | 120.0° |
| C63 | C62 | H54 | 119.8° | 119.6° |
| C62 | C63 | H55 | 119.9° | 120.1° |
| N55 | C50 | C49 | 107.9° | 107.2° |
| N55 | C50 | C51 | 131.3° | 132.8° |
| C25 | C21 | C24 | 108.5° | 109.5° |
| C25 | C21 | C20 | 108.7° | 109.4° |
| C25 | C21 | C23 | 108.2° | 109.5° |
| C21 | C25 | H24 | 109.5° | 109.4° |
| C21 | C25 | H25 | 109.4° | 109.4° |
| C21 | C25 | H26 | 109.5° | 109.4° |
| N53 | C49 | C50 | 107.1° | 107.2° |
| N53 | C49 | C48 | 132.2° | 133.0° |
| O27 | C26 | N22 | 124.7° | 120.0° |
| C68 | C69 | C70 | 104.0° | 104.2° |
| C69 | C68 | H59 | 110.5° | 110.8° |
| C69 | C68 | H60 | 110.6° | 110.8° |
| C68 | C69 | H61 | 110.8° | 110.5° |
| C68 | C69 | H62 | 110.8° | 110.5° |
| C26 | N22 | C20 | 130.2° | 120.0° |
| C26 | N22 | H20 | 114.9° | 120.0° |
| C70 | C69 | H61 | 110.8° | 110.5° |
| C70 | C69 | H62 | 110.8° | 110.5° |
| C69 | C70 | H63 | 110.6° | 110.1° |
| C69 | C70 | H64 | 110.6° | 110.1° |
| N22 | C20 | C21 | 110.6° | 109.5° |
| N22 | C20 | C18 | 107.0° | 109.5° |
| N22 | C20 | H9 | 108.9° | 109.4° |
| C20 | N22 | H20 | 114.9° | 120.0° |
| C49 | C50 | C51 | 120.8° | 120.0° |
| C50 | C49 | C48 | 120.7° | 119.8° |
| C50 | C51 | C52 | 118.5° | 119.8° |
| C50 | C51 | H50 | 120.8° | 120.1° |
| C49 | C48 | C47 | 118.4° | 119.8° |
| C49 | C48 | H49 | 120.8° | 120.1° |
| C24 | C21 | C20 | 111.4° | 109.5° |
| C24 | C21 | C23 | 108.2° | 109.5° |
| C21 | C24 | H10 | 109.5° | 109.5° |
| C21 | C24 | H11 | 109.5° | 109.5° |
| C21 | C24 | H12 | 109.5° | 109.5° |
| C20 | C21 | C23 | 111.9° | 109.5° |
| C21 | C20 | C18 | 114.7° | 109.5° |
| C21 | C20 | H9 | 107.6° | 109.5° |
| C21 | C23 | H21 | 109.5° | 109.4° |
| C21 | C23 | H22 | 109.5° | 109.5° |
| C21 | C23 | H23 | 109.5° | 109.5° |
| C20 | C18 | O19 | 119.1° | 120.0° |
| C20 | C18 | N16 | 119.4° | 120.0° |
| C18 | C20 | H9 | 107.9° | 109.5° |
| C51 | C52 | C47 | 121.7° | 120.3° |
| C52 | C51 | H50 | 120.7° | 120.0° |
| C51 | C52 | H51 | 119.1° | 119.9° |
| C48 | C47 | C52 | 119.9° | 120.3° |
| C48 | C47 | C44 | 122.5° | 119.8° |
| C47 | C48 | H49 | 120.8° | 120.1° |
| C52 | C47 | C44 | 117.4° | 119.9° |
| C47 | C52 | H51 | 119.1° | 119.9° |
| C47 | C44 | C43 | 117.3° | 109.6° |
| C47 | C44 | C45 | 116.4° | 109.5° |
| C47 | C44 | H44 | 103.9° | 109.6° |
| O19 | C18 | N16 | 121.3° | 120.0° |
| C18 | N16 | C15 | 129.9° | 125.7° |
| C18 | N16 | C11 | 118.1° | 125.7° |
| N16 | C15 | C14 | 103.2° | 104.7° |
| C15 | N16 | C11 | 111.8° | 108.6° |
| N16 | C15 | H7 | 111.0° | 110.4° |
| N16 | C15 | H8 | 111.0° | 110.3° |
| C15 | C14 | O17 | 113.3° | 111.0° |
| C15 | C14 | C13 | 103.4° | 101.6° |
| C14 | C15 | H7 | 111.0° | 110.3° |
| C14 | C15 | H8 | 111.0° | 110.5° |
| C15 | C14 | H18 | 109.7° | 111.0° |
| C44 | C43 | C42 | 108.8° | 109.3° |
| C43 | C44 | C45 | 109.8° | 109.1° |
| C44 | C43 | H42 | 109.7° | 109.5° |
| C44 | C43 | H43 | 109.7° | 109.5° |
| C43 | C44 | H44 | 103.7° | 109.5° |
| C43 | C42 | N41 | 111.0° | 109.5° |
| C43 | C42 | H40 | 109.1° | 109.5° |
| C43 | C42 | H41 | 109.1° | 109.5° |
| C42 | C43 | H42 | 109.6° | 109.6° |
| C42 | C43 | H43 | 109.6° | 109.5° |
| N16 | C11 | C13 | 103.5° | 107.3° |
| N16 | C11 | C10 | 114.8° | 109.9° |
| N16 | C11 | H17 | 110.1° | 110.0° |
| C44 | C45 | C46 | 109.8° | 109.2° |
| C45 | C44 | H44 | 103.7° | 109.5° |
| C44 | C45 | H45 | 109.4° | 109.5° |
| C44 | C45 | H46 | 109.4° | 109.5° |
| O17 | C14 | C13 | 109.1° | 111.0° |
| O17 | C14 | H18 | 111.1° | 110.9° |
| C14 | O17 | H19 | 109.5° | 114.0° |
| C14 | C13 | C11 | 103.6° | 103.1° |
| C14 | C13 | H5 | 110.9° | 110.7° |
| C14 | C13 | H6 | 110.9° | 110.7° |
| C13 | C14 | H18 | 109.9° | 111.1° |
| C42 | N41 | C46 | 111.0° | 111.2° |
| C42 | N41 | C40 | 109.1° | 111.0° |
| N41 | C42 | H40 | 109.1° | 109.4° |
| N41 | C42 | H41 | 109.1° | 109.5° |
| C45 | C46 | N41 | 110.6° | 109.6° |
| C46 | C45 | H45 | 109.4° | 109.5° |
| C46 | C45 | H46 | 109.4° | 109.5° |
| C45 | C46 | H47 | 109.2° | 109.5° |
| C45 | C46 | H48 | 109.2° | 109.4° |
| C13 | C11 | C10 | 109.5° | 109.9° |
| C11 | C13 | H5 | 110.9° | 110.7° |
| C11 | C13 | H6 | 110.9° | 110.7° |
| C13 | C11 | H17 | 109.3° | 109.9° |
| C11 | C10 | O12 | 121.6° | 120.0° |
| C11 | C10 | N9 | 114.3° | 120.0° |
| C10 | C11 | H17 | 109.4° | 109.8° |
| O12 | C10 | N9 | 124.2° | 120.0° |
| C10 | N9 | C8 | 122.8° | 120.0° |
| C10 | N9 | H16 | 118.6° | 120.0° |
| C46 | N41 | C40 | 113.7° | 111.0° |
| N41 | C46 | H47 | 109.2° | 109.5° |
| N41 | C46 | H48 | 109.2° | 109.4° |
| N41 | C40 | C39 | 116.8° | 109.5° |
| N41 | C40 | H37 | 107.6° | 109.5° |
| N41 | C40 | H38 | 107.6° | 109.5° |
| N9 | C8 | C2 | 112.1° | 109.5° |
| N9 | C8 | H3 | 108.8° | 109.5° |
| N9 | C8 | H4 | 108.8° | 109.5° |
| C8 | N9 | H16 | 118.6° | 120.0° |
| C40 | C39 | C38 | 110.3° | 109.5° |
| C40 | C39 | H35 | 109.3° | 109.5° |
| C40 | C39 | H36 | 109.3° | 109.5° |
| C39 | C40 | H37 | 107.6° | 109.5° |
| C39 | C40 | H38 | 107.6° | 109.4° |
| C8 | C2 | C1 | 122.1° | 119.9° |
| C8 | C2 | C3 | 119.9° | 119.9° |
| C2 | C8 | H3 | 108.8° | 109.5° |
| C2 | C8 | H4 | 108.8° | 109.4° |
| C39 | C38 | O37 | 110.2° | 109.5° |
| C39 | C38 | H33 | 109.3° | 109.4° |
| C39 | C38 | H34 | 109.3° | 109.5° |
| C38 | C39 | H35 | 109.2° | 109.4° |
| C38 | C39 | H36 | 109.3° | 109.5° |
| C38 | O37 | C3 | 119.3° | 117.0° |
| O37 | C38 | H33 | 109.3° | 109.5° |
| O37 | C38 | H34 | 109.3° | 109.5° |
| O37 | C3 | C2 | 114.3° | 120.0° |
| O37 | C3 | C4 | 124.4° | 120.0° |
| C1 | C2 | C3 | 118.0° | 120.3° |
| C2 | C1 | C6 | 121.2° | 120.2° |
| C2 | C1 | H15 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C1 | C6 | H2 | 119.8° | 120.0° |
| C6 | C1 | H15 | 119.4° | 119.9° |
| C3 | C4 | C5 | 120.3° | 119.8° |
| C3 | C4 | H1 | 119.9° | 120.1° |
| C6 | C5 | C4 | 118.9° | 119.8° |
| C6 | C5 | C7 | 120.7° | 120.1° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C4 | C5 | C7 | 120.4° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C5 | C7 | S35 | 119.3° | 126.1° |
| C5 | C7 | C32 | 131.2° | 126.1° |
| S35 | C7 | C32 | 109.5° | 107.8° |
| C7 | S35 | C34 | 89.0° | 90.3° |
| C7 | C32 | C36 | 127.0° | 122.9° |
| C7 | C32 | N33 | 114.8° | 114.2° |
| S35 | C34 | N33 | 116.0° | 110.4° |
| S35 | C34 | H29 | 122.0° | 124.8° |
| C36 | C32 | N33 | 118.1° | 122.9° |
| C32 | C36 | H30 | 109.5° | 109.5° |
| C32 | C36 | H31 | 109.5° | 109.5° |
| C32 | C36 | H32 | 109.4° | 109.5° |
| C32 | N33 | C34 | 110.7° | 117.3° |
| N33 | C34 | H29 | 122.0° | 124.8° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 110.6° |
| H7 | C15 | H8 | 109.5° | 110.4° |
| H10 | C24 | H11 | 109.4° | 109.4° |
| H10 | C24 | H12 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.5° | 115.6° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H24 | C25 | H25 | 109.5° | 109.5° |
| H24 | C25 | H26 | 109.4° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H27 | C29 | H28 | 109.5° | 115.5° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H30 | C36 | H32 | 109.5° | 109.5° |
| H31 | C36 | 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° |
| H40 | C42 | H41 | 109.5° | 109.5° |
| H42 | C43 | H43 | 109.5° | 109.5° |
| H45 | C45 | H46 | 109.5° | 109.6° |
| H47 | C46 | H48 | 109.4° | 109.4° |
| H57 | C67 | H58 | 109.5° | 110.6° |
| H59 | C68 | H60 | 109.5° | 110.8° |
| H61 | C69 | H62 | 109.5° | 110.5° |
| H63 | C70 | H64 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C60 | C58 | C57 | 11.0° | 0.2° |
| BR1 | C60 | C58 | C61 | 174.0° | 179.9° |
| BR1 | C60 | C58 | C59 | 169.3° | 179.9° |
| BR1 | C60 | C61 | C62 | 171.7° | 179.9° |
| BR1 | C60 | C61 | H53 | 8.3° | 0.0° |
| O65 | C57 | N56 | C58 | 173.3° | 179.9° |
| O65 | C57 | C58 | C60 | 12.2° | 0.2° |
| O65 | C57 | N56 | C54 | 169.2° | 179.9° |
| O65 | C57 | C58 | C59 | 167.5° | 179.9° |
| N56 | C57 | C58 | C60 | 174.6° | 180.0° |
| N56 | C57 | C58 | C59 | 5.7° | 0.0° |
| C57 | N56 | C54 | N55 | 0.4° | 0.0° |
| C57 | N56 | C54 | N53 | 173.4° | 180.0° |
| C57 | C58 | C60 | C59 | 179.7° | 179.9° |
| C57 | C58 | C60 | C61 | 175.0° | 179.9° |
| C58 | C57 | N56 | C54 | 4.1° | 0.1° |
| C57 | C58 | C59 | N55 | 2.8° | 0.0° |
| C57 | C58 | C59 | C63 | 176.3° | 180.0° |
| C29 | C28 | C30 | H13 | 109.3° | 107.5° |
| C29 | C28 | C30 | H14 | 109.2° | 107.5° |
| C28 | C29 | C30 | H27 | 109.3° | 107.5° |
| C28 | C29 | C30 | H28 | 109.3° | 107.6° |
| C29 | C28 | C30 | C26 | 114.3° | 107.5° |
| C29 | C28 | C30 | F31 | 105.8° | 107.5° |
| C29 | C28 | H13 | H14 | 145.1° | 145.8° |
| C28 | C29 | H27 | H28 | 145.2° | 145.7° |
| C28 | C30 | C26 | F31 | 140.3° | 145.6° |
| C28 | C30 | C26 | O27 | 69.8° | 0.1° |
| C28 | C30 | C26 | N22 | 111.6° | 180.0° |
| C30 | C28 | H13 | H14 | 145.1° | 145.6° |
| C58 | C60 | C61 | C62 | 2.8° | 0.0° |
| C60 | C58 | C59 | N55 | 177.4° | 179.9° |
| C60 | C58 | C59 | C63 | 3.4° | 0.0° |
| C58 | C60 | C61 | H53 | 177.2° | 179.9° |
| C61 | C60 | C58 | C59 | 4.7° | 0.0° |
| C60 | C61 | C62 | H53 | 180.0° | 179.9° |
| C60 | C61 | C62 | C63 | 0.7° | 0.0° |
| C60 | C61 | C62 | H54 | 179.3° | 180.0° |
| N56 | C54 | N55 | N53 | 174.2° | 180.0° |
| N56 | C54 | N55 | C59 | 3.4° | 0.0° |
| N56 | C54 | N53 | C64 | 8.9° | 0.0° |
| N56 | C54 | N55 | C50 | 172.1° | 180.0° |
| N56 | C54 | N53 | C49 | 171.6° | 180.0° |
| C58 | C59 | N55 | C54 | 1.6° | 0.1° |
| C58 | C59 | N55 | C63 | 179.1° | 179.9° |
| C58 | C59 | C63 | C62 | 0.2° | 0.0° |
| C58 | C59 | N55 | C50 | 172.8° | 180.0° |
| C58 | C59 | C63 | H55 | 179.8° | 180.0° |
| C61 | C62 | C63 | C59 | 2.0° | 0.0° |
| C61 | C62 | C63 | H54 | 180.0° | 180.0° |
| C61 | C62 | C63 | H55 | 178.1° | 180.0° |
| C29 | C30 | C26 | F31 | 145.7° | 145.8° |
| C29 | C30 | C26 | O27 | 4.2° | 68.5° |
| C29 | C30 | C26 | N22 | 174.4° | 111.4° |
| C30 | C29 | H27 | H28 | 145.1° | 145.6° |
| C64 | C67 | C68 | H57 | 119.4° | 118.7° |
| C64 | C67 | C68 | H58 | 119.4° | 118.6° |
| C67 | C64 | N53 | C54 | 124.8° | 57.2° |
| C67 | C64 | N53 | C70 | 122.5° | 117.1° |
| C67 | C64 | N53 | H56 | 118.8° | 121.4° |
| C67 | C64 | C70 | H56 | 113.9° | 119.4° |
| C67 | C64 | N53 | C49 | 54.6° | 122.8° |
| C64 | C67 | C68 | C69 | 26.1° | 38.0° |
| C67 | C64 | C70 | C69 | 19.3° | 0.0° |
| C64 | C67 | H57 | H58 | 121.9° | 122.6° |
| C64 | C67 | C68 | H59 | 93.2° | 156.3° |
| C64 | C67 | C68 | H60 | 145.3° | 80.4° |
| C67 | C64 | C70 | H63 | 138.6° | 119.4° |
| C67 | C64 | C70 | H64 | 100.0° | 119.3° |
| C68 | C67 | C64 | N53 | 123.2° | 142.9° |
| C68 | C67 | C64 | C70 | 3.8° | 23.7° |
| C67 | C68 | C69 | H59 | 119.3° | 118.3° |
| C67 | C68 | C69 | H60 | 119.3° | 118.4° |
| C67 | C68 | C69 | C70 | 38.4° | 38.0° |
| C68 | C67 | C64 | H56 | 117.7° | 95.7° |
| C68 | C67 | H57 | H58 | 121.9° | 122.6° |
| C67 | C68 | H59 | H60 | 122.1° | 123.4° |
| C67 | C68 | C69 | H61 | 157.5° | 80.7° |
| C67 | C68 | C69 | H62 | 80.7° | 156.7° |
| C54 | N55 | C59 | C50 | 174.4° | 179.9° |
| C54 | N55 | C59 | C63 | 179.3° | 180.0° |
| N55 | C54 | N53 | C64 | 177.3° | 180.0° |
| N55 | C54 | N53 | C49 | 2.3° | 0.0° |
| C54 | N55 | C50 | C49 | 1.1° | 0.0° |
| C54 | N55 | C50 | C51 | 177.2° | 180.0° |
| N53 | C54 | N55 | C59 | 177.6° | 180.0° |
| C54 | N53 | C64 | C49 | 179.4° | 180.0° |
| C54 | N53 | C64 | C70 | 112.7° | 60.0° |
| N53 | C54 | N55 | C50 | 2.1° | 0.0° |
| C54 | N53 | C49 | C50 | 1.6° | 0.0° |
| C54 | N53 | C49 | C48 | 176.3° | 180.0° |
| C54 | N53 | C64 | H56 | 6.1° | 178.6° |
| N55 | C59 | C63 | C62 | 179.3° | 179.9° |
| C59 | N55 | C50 | C49 | 176.0° | 180.0° |
| C59 | N55 | C50 | C51 | 2.4° | 0.1° |
| N55 | C59 | C63 | H55 | 0.7° | 0.1° |
| C59 | C63 | C62 | H55 | 180.0° | 180.0° |
| C63 | C59 | N55 | C50 | 6.4° | 0.1° |
| C59 | C63 | C62 | H54 | 178.0° | 180.0° |
| N53 | C64 | C70 | H56 | 119.0° | 121.4° |
| N53 | C64 | C70 | C69 | 146.4° | 119.3° |
| C64 | N53 | C49 | C50 | 177.9° | 180.0° |
| C64 | N53 | C49 | C48 | 4.2° | 0.0° |
| N53 | C64 | C67 | H57 | 3.9° | 24.2° |
| N53 | C64 | C67 | H58 | 117.4° | 98.5° |
| N53 | C64 | C70 | H63 | 94.3° | 121.4° |
| N53 | C64 | C70 | H64 | 27.2° | 0.0° |
| C70 | C64 | N53 | C49 | 67.9° | 120.0° |
| C64 | C70 | C69 | C68 | 35.8° | 23.6° |
| C64 | C70 | C69 | H63 | 119.3° | 119.3° |
| C64 | C70 | C69 | H64 | 119.3° | 119.3° |
| C70 | C64 | C67 | H57 | 123.1° | 95.0° |
| C70 | C64 | C67 | H58 | 115.6° | 142.3° |
| C64 | C70 | C69 | H61 | 155.0° | 95.1° |
| C64 | C70 | C69 | H62 | 83.3° | 142.3° |
| C64 | C70 | H63 | H64 | 122.1° | 121.4° |
| C30 | C26 | O27 | N22 | 178.4° | 179.9° |
| C30 | C26 | N22 | C20 | 175.1° | 180.0° |
| C26 | C30 | C28 | H13 | 5.0° | 0.0° |
| C26 | C30 | C28 | H14 | 136.4° | 145.0° |
| C30 | C26 | N22 | H20 | 4.8° | 0.1° |
| C26 | C30 | C29 | H27 | 141.6° | 145.0° |
| C26 | C30 | C29 | H28 | 0.1° | 0.1° |
| F31 | C30 | C26 | O27 | 149.9° | 145.7° |
| F31 | C30 | C26 | N22 | 28.7° | 34.4° |
| F31 | C30 | C28 | H13 | 144.9° | 145.0° |
| F31 | C30 | C28 | H14 | 3.5° | 0.0° |
| F31 | C30 | C29 | H27 | 3.7° | 0.1° |
| F31 | C30 | C29 | H28 | 145.1° | 145.0° |
| C63 | C62 | C61 | H53 | 179.3° | 179.9° |
| N55 | C50 | C49 | N53 | 0.3° | 0.0° |
| N55 | C50 | C49 | C51 | 178.6° | 180.0° |
| N55 | C50 | C49 | C48 | 177.9° | 180.0° |
| N55 | C50 | C51 | C52 | 177.8° | 179.7° |
| N55 | C50 | C51 | H50 | 2.2° | 0.0° |
| C25 | C21 | C20 | N22 | 67.7° | 59.2° |
| C25 | C21 | C24 | C20 | 119.5° | 120.0° |
| C25 | C21 | C24 | C23 | 117.1° | 120.0° |
| C25 | C21 | C20 | C23 | 119.3° | 120.0° |
| C25 | C21 | C20 | C18 | 171.2° | 60.8° |
| C25 | C21 | C20 | H9 | 51.2° | 179.2° |
| C25 | C21 | C24 | H10 | 180.0° | 175.0° |
| C25 | C21 | C24 | H11 | 60.0° | 65.1° |
| C25 | C21 | C24 | H12 | 60.0° | 55.0° |
| C25 | C21 | C23 | H21 | 180.0° | 180.0° |
| C25 | C21 | C23 | H22 | 60.0° | 60.0° |
| C25 | C21 | C23 | H23 | 60.0° | 60.1° |
| C21 | C25 | H24 | H25 | 120.0° | 120.0° |
| C21 | C25 | H24 | H26 | 120.0° | 120.0° |
| C21 | C25 | H25 | H26 | 120.0° | 120.0° |
| N53 | C49 | C50 | C48 | 178.2° | 180.0° |
| N53 | C49 | C50 | C51 | 178.8° | 180.0° |
| N53 | C49 | C48 | C47 | 177.1° | 180.0° |
| N53 | C49 | C48 | H49 | 2.9° | 0.0° |
| C49 | N53 | C64 | H56 | 173.4° | 1.4° |
| O27 | C26 | N22 | C20 | 3.4° | 0.1° |
| O27 | C26 | N22 | H20 | 176.6° | 180.0° |
| C68 | C69 | C70 | H61 | 119.1° | 118.7° |
| C68 | C69 | C70 | H62 | 119.1° | 118.7° |
| C69 | C68 | C67 | H57 | 145.4° | 80.7° |
| C69 | C68 | C67 | H58 | 93.3° | 156.6° |
| C69 | C68 | H59 | H60 | 122.0° | 123.3° |
| C68 | C69 | H61 | H62 | 122.5° | 122.6° |
| C68 | C69 | C70 | H63 | 155.1° | 95.7° |
| C68 | C69 | C70 | H64 | 83.5° | 142.9° |
| C26 | N22 | C20 | H20 | 180.0° | 180.0° |
| C26 | N22 | C20 | C21 | 135.2° | 84.9° |
| C26 | N22 | C20 | C18 | 99.2° | 155.0° |
| C26 | N22 | C20 | H9 | 17.2° | 35.0° |
| C69 | C70 | C64 | H56 | 94.6° | 119.3° |
| C70 | C69 | C68 | H59 | 80.9° | 156.2° |
| C70 | C69 | C68 | H60 | 157.7° | 80.4° |
| C70 | C69 | H61 | H62 | 122.5° | 122.7° |
| C69 | C70 | H63 | H64 | 122.1° | 121.4° |
| N22 | C20 | C21 | C24 | 51.8° | 179.2° |
| N22 | C20 | C21 | C18 | 121.2° | 120.0° |
| N22 | C20 | C21 | H9 | 118.8° | 120.0° |
| N22 | C20 | C21 | C23 | 173.0° | 60.7° |
| N22 | C20 | C18 | H9 | 117.1° | 120.0° |
| N22 | C20 | C18 | O19 | 39.6° | 34.5° |
| N22 | C20 | C18 | N16 | 136.3° | 145.6° |
| C49 | C50 | C51 | C52 | 0.4° | 0.2° |
| C50 | C49 | C48 | C47 | 0.5° | 0.0° |
| C50 | C49 | C48 | H49 | 179.5° | 180.0° |
| C49 | C50 | C51 | H50 | 179.6° | 180.0° |
| C51 | C50 | C49 | C48 | 0.7° | 0.0° |
| C50 | C51 | C52 | H50 | 180.0° | 179.8° |
| C50 | C51 | C52 | C47 | 1.1° | 0.4° |
| C50 | C51 | C52 | H51 | 178.9° | 180.0° |
| C49 | C48 | C47 | H49 | 180.0° | 180.0° |
| C49 | C48 | C47 | C52 | 2.0° | 0.3° |
| C49 | C48 | C47 | C44 | 172.5° | 180.0° |
| C24 | C21 | C20 | C23 | 121.2° | 120.1° |
| C24 | C21 | C20 | C18 | 69.4° | 59.2° |
| C24 | C21 | C20 | H9 | 170.6° | 60.8° |
| C21 | C24 | H10 | H11 | 120.0° | 120.0° |
| C21 | C24 | H10 | H12 | 120.0° | 120.0° |
| C21 | C24 | H11 | H12 | 120.0° | 120.1° |
| C24 | C21 | C23 | H21 | 62.7° | 60.0° |
| C24 | C21 | C23 | H22 | 177.3° | 180.0° |
| C24 | C21 | C23 | H23 | 57.4° | 60.0° |
| C24 | C21 | C25 | H24 | 180.0° | 60.0° |
| C24 | C21 | C25 | H25 | 60.0° | 180.0° |
| C24 | C21 | C25 | H26 | 60.0° | 60.0° |
| C21 | C20 | C18 | H9 | 119.8° | 120.0° |
| C21 | C20 | C18 | O19 | 83.5° | 85.6° |
| C21 | C20 | C18 | N16 | 100.5° | 94.3° |
| C20 | C21 | C24 | H10 | 60.5° | 55.0° |
| C20 | C21 | C24 | H11 | 179.6° | 175.0° |
| C20 | C21 | C24 | H12 | 59.5° | 65.0° |
| C21 | C20 | N22 | H20 | 44.8° | 95.0° |
| C20 | C21 | C23 | H21 | 60.4° | 60.0° |
| C20 | C21 | C23 | H22 | 59.6° | 60.0° |
| C20 | C21 | C23 | H23 | 179.6° | 180.0° |
| C20 | C21 | C25 | H24 | 58.8° | 180.0° |
| C20 | C21 | C25 | H25 | 61.2° | 60.0° |
| C20 | C21 | C25 | H26 | 178.8° | 60.0° |
| C23 | C21 | C20 | C18 | 51.8° | 179.3° |
| C23 | C21 | C20 | H9 | 68.2° | 59.3° |
| C23 | C21 | C24 | H10 | 62.9° | 65.0° |
| C23 | C21 | C24 | H11 | 57.1° | 54.9° |
| C23 | C21 | C24 | H12 | 177.2° | 175.0° |
| C21 | C23 | H21 | H22 | 120.0° | 120.0° |
| C21 | C23 | H21 | H23 | 120.0° | 120.0° |
| C21 | C23 | H22 | H23 | 120.0° | 120.0° |
| C23 | C21 | C25 | H24 | 62.8° | 60.0° |
| C23 | C21 | C25 | H25 | 177.1° | 60.0° |
| C23 | C21 | C25 | H26 | 57.2° | 180.0° |
| C20 | C18 | O19 | N16 | 175.9° | 179.9° |
| C20 | C18 | N16 | C15 | 8.4° | 4.6° |
| C20 | C18 | N16 | C11 | 177.0° | 175.3° |
| C18 | C20 | N22 | H20 | 80.8° | 25.0° |
| C51 | C52 | C47 | C48 | 2.3° | 0.5° |
| C51 | C52 | C47 | H51 | 180.0° | 179.5° |
| C51 | C52 | C47 | C44 | 172.4° | 179.8° |
| C48 | C47 | C52 | C44 | 174.8° | 179.8° |
| C48 | C47 | C44 | C43 | 58.5° | 120.0° |
| C48 | C47 | C44 | C45 | 74.5° | 120.3° |
| C48 | C47 | C44 | H44 | 172.2° | 0.2° |
| C48 | C47 | C52 | H51 | 177.6° | 180.0° |
| C52 | C47 | C44 | C43 | 126.9° | 60.2° |
| C52 | C47 | C44 | C45 | 100.1° | 59.4° |
| C52 | C47 | C44 | H44 | 13.1° | 179.6° |
| C52 | C47 | C48 | H49 | 178.0° | 179.8° |
| C47 | C52 | C51 | H50 | 178.9° | 179.8° |
| C47 | C44 | C43 | C45 | 135.9° | 119.9° |
| C47 | C44 | C43 | H44 | 113.8° | 120.3° |
| C47 | C44 | C43 | C42 | 164.8° | 177.5° |
| C47 | C44 | C45 | H44 | 113.3° | 120.2° |
| C47 | C44 | C45 | C46 | 164.6° | 177.6° |
| C47 | C44 | C43 | H42 | 44.9° | 57.5° |
| C47 | C44 | C43 | H43 | 75.3° | 62.6° |
| C47 | C44 | C45 | H45 | 75.3° | 57.6° |
| C47 | C44 | C45 | H46 | 44.6° | 62.5° |
| C44 | C47 | C48 | H49 | 7.5° | 0.0° |
| C44 | C47 | C52 | H51 | 7.6° | 0.2° |
| O19 | C18 | N16 | C15 | 167.4° | 175.3° |
| O19 | C18 | N16 | C11 | 7.1° | 4.8° |
| O19 | C18 | C20 | H9 | 156.6° | 154.4° |
| C18 | N16 | C15 | C11 | 174.8° | 179.9° |
| C18 | N16 | C15 | C14 | 159.9° | 155.9° |
| C18 | N16 | C11 | C13 | 175.9° | 179.0° |
| C18 | N16 | C11 | C10 | 56.5° | 61.6° |
| C18 | N16 | C15 | H7 | 40.9° | 85.4° |
| C18 | N16 | C15 | H8 | 81.1° | 37.0° |
| N16 | C18 | C20 | H9 | 19.3° | 25.6° |
| C18 | N16 | C11 | H17 | 67.4° | 59.4° |
| N16 | C15 | C14 | H7 | 119.0° | 118.8° |
| N16 | C15 | C14 | H8 | 119.0° | 118.8° |
| N16 | C15 | C14 | O17 | 85.4° | 81.1° |
| N16 | C15 | C14 | C13 | 32.6° | 37.0° |
| C15 | N16 | C11 | C13 | 8.6° | 0.9° |
| C15 | N16 | C11 | C10 | 128.0° | 118.5° |
| N16 | C15 | H7 | H8 | 122.9° | 122.3° |
| C15 | N16 | C11 | H17 | 108.1° | 120.5° |
| N16 | C15 | C14 | H18 | 149.7° | 155.1° |
| C14 | C15 | N16 | C11 | 15.0° | 24.0° |
| C15 | C14 | O17 | C13 | 114.6° | 112.2° |
| C15 | C14 | O17 | H18 | 124.1° | 123.9° |
| C15 | C14 | C13 | H18 | 117.0° | 118.0° |
| C15 | C14 | C13 | C11 | 38.3° | 35.6° |
| C15 | C14 | C13 | H5 | 157.4° | 82.8° |
| C15 | C14 | C13 | H6 | 80.7° | 154.1° |
| C14 | C15 | H7 | H8 | 122.9° | 122.4° |
| C15 | C14 | O17 | H19 | 180.0° | 61.4° |
| C44 | C43 | C42 | H42 | 119.9° | 120.0° |
| C44 | C43 | C42 | H43 | 119.9° | 119.9° |
| C43 | C44 | C45 | H44 | 110.4° | 119.9° |
| C44 | C43 | C42 | N41 | 58.9° | 59.2° |
| C43 | C44 | C45 | C46 | 59.1° | 57.7° |
| C44 | C43 | C42 | H40 | 61.4° | 179.2° |
| C44 | C43 | C42 | H41 | 179.1° | 60.8° |
| C44 | C43 | H42 | H43 | 120.3° | 120.1° |
| C43 | C44 | C45 | H45 | 61.0° | 62.3° |
| C43 | C44 | C45 | H46 | 179.1° | 177.6° |
| C42 | C43 | C44 | C45 | 59.4° | 57.7° |
| C43 | C42 | N41 | H40 | 120.2° | 120.0° |
| C43 | C42 | N41 | H41 | 120.2° | 120.0° |
| C43 | C42 | N41 | C46 | 57.9° | 61.8° |
| C43 | C42 | N41 | C40 | 176.1° | 174.2° |
| C43 | C42 | H40 | H41 | 119.3° | 120.0° |
| C42 | C43 | H42 | H43 | 120.3° | 120.1° |
| C42 | C43 | C44 | H44 | 51.0° | 62.2° |
| N16 | C11 | C13 | C14 | 28.9° | 22.3° |
| N16 | C11 | C13 | C10 | 122.9° | 119.4° |
| N16 | C11 | C13 | H17 | 117.3° | 119.6° |
| N16 | C11 | C10 | H17 | 124.3° | 121.2° |
| N16 | C11 | C10 | O12 | 34.7° | 0.8° |
| N16 | C11 | C10 | N9 | 146.0° | 179.2° |
| N16 | C11 | C13 | H5 | 148.0° | 96.1° |
| N16 | C11 | C13 | H6 | 90.2° | 140.7° |
| C11 | N16 | C15 | H7 | 134.0° | 94.7° |
| C11 | N16 | C15 | H8 | 104.0° | 142.9° |
| C44 | C45 | C46 | H45 | 120.1° | 119.9° |
| C44 | C45 | C46 | H46 | 120.1° | 119.9° |
| C44 | C45 | C46 | N41 | 57.3° | 59.2° |
| C45 | C44 | C43 | H42 | 179.3° | 62.3° |
| C45 | C44 | C43 | H43 | 60.5° | 177.6° |
| C44 | C45 | H45 | H46 | 119.8° | 120.1° |
| C44 | C45 | C46 | H47 | 177.5° | 60.9° |
| C44 | C45 | C46 | H48 | 62.9° | 179.2° |
| O17 | C14 | C13 | H18 | 122.1° | 123.9° |
| O17 | C14 | C13 | C11 | 82.6° | 82.4° |
| O17 | C14 | C13 | H5 | 36.5° | 159.1° |
| O17 | C14 | C13 | H6 | 158.4° | 36.0° |
| O17 | C14 | C15 | H7 | 33.6° | 160.1° |
| O17 | C14 | C15 | H8 | 155.6° | 37.8° |
| C14 | C13 | C11 | H5 | 119.1° | 118.5° |
| C14 | C13 | C11 | H6 | 119.1° | 118.4° |
| C14 | C13 | C11 | C10 | 151.8° | 141.7° |
| C14 | C13 | H5 | H6 | 122.8° | 123.1° |
| C13 | C14 | C15 | H7 | 151.6° | 81.8° |
| C13 | C14 | C15 | H8 | 86.4° | 155.8° |
| C14 | C13 | C11 | H17 | 88.4° | 97.3° |
| C13 | C14 | O17 | H19 | 65.4° | 173.6° |
| C42 | N41 | C46 | C45 | 56.8° | 61.8° |
| C42 | N41 | C46 | C40 | 123.4° | 124.1° |
| C42 | N41 | C40 | C39 | 161.7° | 65.8° |
| C42 | N41 | C40 | H37 | 40.6° | 54.2° |
| C42 | N41 | C40 | H38 | 77.3° | 174.2° |
| N41 | C42 | H40 | H41 | 119.3° | 120.0° |
| N41 | C42 | C43 | H42 | 178.8° | 60.7° |
| N41 | C42 | C43 | H43 | 61.0° | 179.1° |
| C42 | N41 | C46 | H47 | 176.9° | 58.3° |
| C42 | N41 | C46 | H48 | 63.4° | 178.2° |
| C45 | C46 | N41 | H47 | 120.2° | 120.1° |
| C45 | C46 | N41 | H48 | 120.2° | 120.0° |
| C45 | C46 | N41 | C40 | 179.9° | 174.1° |
| C46 | C45 | C44 | H44 | 51.3° | 62.2° |
| C46 | C45 | H45 | H46 | 119.8° | 120.2° |
| C45 | C46 | H47 | H48 | 119.4° | 119.9° |
| C13 | C11 | C10 | H17 | 119.8° | 121.0° |
| C13 | C11 | C10 | O12 | 81.2° | 118.6° |
| C13 | C11 | C10 | N9 | 98.1° | 61.4° |
| C11 | C13 | H5 | H6 | 122.6° | 123.2° |
| C11 | C13 | C14 | H18 | 155.3° | 153.7° |
| C11 | C10 | O12 | N9 | 179.2° | 180.0° |
| C11 | C10 | N9 | C8 | 168.8° | 180.0° |
| C10 | C11 | C13 | H5 | 89.1° | 23.2° |
| C10 | C11 | C13 | H6 | 32.7° | 99.9° |
| C11 | C10 | N9 | H16 | 11.1° | 0.1° |
| O12 | C10 | N9 | C8 | 10.4° | 0.0° |
| O12 | C10 | N9 | H16 | 169.6° | 180.0° |
| O12 | C10 | C11 | H17 | 159.0° | 120.4° |
| C10 | N9 | C8 | H16 | 180.0° | 179.9° |
| C10 | N9 | C8 | C2 | 84.3° | 180.0° |
| C10 | N9 | C8 | H3 | 36.1° | 59.9° |
| C10 | N9 | C8 | H4 | 155.3° | 60.1° |
| N9 | C10 | C11 | H17 | 21.7° | 59.6° |
| C46 | N41 | C40 | C39 | 37.3° | 170.0° |
| C46 | N41 | C40 | H37 | 83.8° | 69.9° |
| C46 | N41 | C40 | H38 | 158.3° | 50.1° |
| C46 | N41 | C42 | H40 | 62.3° | 178.2° |
| C46 | N41 | C42 | H41 | 178.2° | 58.2° |
| N41 | C46 | C45 | H45 | 62.8° | 60.7° |
| N41 | C46 | C45 | H46 | 177.4° | 179.1° |
| N41 | C46 | H47 | H48 | 119.5° | 119.9° |
| N41 | C40 | C39 | H37 | 121.0° | 120.1° |
| N41 | C40 | C39 | H38 | 121.1° | 120.0° |
| N41 | C40 | C39 | C38 | 118.6° | 180.0° |
| N41 | C40 | C39 | H35 | 121.3° | 60.0° |
| N41 | C40 | C39 | H36 | 1.6° | 60.0° |
| N41 | C40 | H37 | H38 | 116.7° | 120.0° |
| C40 | N41 | C42 | H40 | 63.7° | 54.1° |
| C40 | N41 | C42 | H41 | 55.8° | 65.8° |
| C40 | N41 | C46 | H47 | 59.7° | 65.7° |
| C40 | N41 | C46 | H48 | 59.9° | 54.2° |
| N9 | C8 | C2 | H3 | 120.4° | 120.0° |
| N9 | C8 | C2 | H4 | 120.4° | 120.0° |
| N9 | C8 | C2 | C1 | 38.2° | 100.0° |
| N9 | C8 | C2 | C3 | 141.3° | 80.1° |
| N9 | C8 | H3 | H4 | 118.8° | 120.0° |
| C40 | C39 | C38 | H35 | 120.1° | 120.0° |
| C40 | C39 | C38 | H36 | 120.1° | 120.0° |
| C40 | C39 | C38 | O37 | 23.9° | 180.0° |
| C40 | C39 | C38 | H33 | 144.0° | 60.0° |
| C40 | C39 | C38 | H34 | 96.2° | 60.0° |
| C40 | C39 | H35 | H36 | 119.6° | 120.0° |
| C39 | C40 | H37 | H38 | 116.7° | 119.9° |
| C8 | C2 | C3 | O37 | 14.0° | 0.2° |
| C8 | C2 | C1 | C3 | 179.4° | 179.9° |
| C8 | C2 | C1 | C6 | 176.9° | 179.9° |
| C8 | C2 | C3 | C4 | 173.8° | 179.7° |
| C2 | C8 | H3 | H4 | 118.8° | 119.9° |
| C8 | C2 | C1 | H15 | 3.1° | 0.0° |
| C2 | C8 | N9 | H16 | 95.6° | 0.1° |
| C39 | C38 | O37 | H33 | 120.1° | 120.0° |
| C39 | C38 | O37 | H34 | 120.1° | 120.0° |
| C39 | C38 | O37 | C3 | 108.7° | 180.0° |
| C39 | C38 | H33 | H34 | 119.7° | 120.0° |
| C38 | C39 | H35 | H36 | 119.6° | 120.0° |
| C38 | C39 | C40 | H37 | 2.5° | 60.0° |
| C38 | C39 | C40 | H38 | 120.4° | 60.0° |
| C38 | O37 | C3 | C2 | 174.7° | 179.9° |
| C38 | O37 | C3 | C4 | 2.8° | 0.2° |
| O37 | C38 | H33 | H34 | 119.7° | 120.1° |
| O37 | C38 | C39 | H35 | 96.2° | 60.0° |
| O37 | C38 | C39 | H36 | 144.1° | 60.0° |
| O37 | C3 | C2 | C1 | 165.5° | 179.7° |
| O37 | C3 | C2 | C4 | 172.2° | 179.9° |
| O37 | C3 | C4 | C5 | 166.9° | 179.7° |
| O37 | C3 | C4 | H1 | 13.1° | 0.1° |
| C3 | O37 | C38 | H33 | 11.4° | 60.0° |
| C3 | O37 | C38 | H34 | 131.2° | 60.0° |
| C2 | C1 | C6 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 6.8° | 0.4° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | C6 | H2 | 178.3° | 180.0° |
| C1 | C2 | C8 | H3 | 158.6° | 20.1° |
| C1 | C2 | C8 | H4 | 82.2° | 140.0° |
| C3 | C2 | C1 | C6 | 3.7° | 0.2° |
| C2 | C3 | C4 | C5 | 4.5° | 0.4° |
| C2 | C3 | C4 | H1 | 175.5° | 179.8° |
| C3 | C2 | C8 | H3 | 20.9° | 159.8° |
| C3 | C2 | C8 | H4 | 98.3° | 39.9° |
| C3 | C2 | C1 | H15 | 176.3° | 179.9° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 4.1° | 0.0° |
| C1 | C6 | C5 | C7 | 172.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 175.7° | 179.8° |
| C6 | C5 | C4 | C7 | 176.8° | 180.0° |
| C6 | C5 | C7 | S35 | 54.4° | 132.2° |
| C6 | C5 | C7 | C32 | 122.7° | 47.4° |
| C6 | C5 | C4 | H1 | 178.9° | 180.0° |
| C5 | C6 | C1 | H15 | 178.2° | 179.9° |
| C4 | C5 | C7 | S35 | 128.9° | 47.8° |
| C4 | C5 | C7 | C32 | 54.1° | 132.5° |
| C4 | C5 | C6 | H2 | 175.9° | 180.0° |
| C5 | C7 | S35 | C32 | 177.7° | 179.7° |
| C5 | C7 | S35 | C34 | 177.2° | 180.0° |
| C5 | C7 | C32 | C36 | 4.0° | 0.0° |
| C5 | C7 | C32 | N33 | 176.7° | 180.0° |
| C7 | C5 | C4 | H1 | 4.3° | 0.0° |
| C7 | C5 | C6 | H2 | 7.4° | 0.1° |
| S35 | C7 | C32 | C36 | 178.7° | 179.7° |
| S35 | C7 | C32 | N33 | 0.6° | 0.3° |
| C7 | S35 | C34 | N33 | 0.2° | 0.3° |
| C7 | S35 | C34 | H29 | 179.8° | 179.9° |
| C32 | C7 | S35 | C34 | 0.5° | 0.3° |
| C7 | C32 | C36 | N33 | 179.3° | 180.0° |
| C7 | C32 | N33 | C34 | 0.5° | 0.0° |
| C7 | C32 | C36 | H30 | 179.4° | 94.5° |
| C7 | C32 | C36 | H31 | 59.4° | 145.4° |
| C7 | C32 | C36 | H32 | 60.7° | 25.5° |
| S35 | C34 | N33 | C32 | 0.1° | 0.2° |
| S35 | C34 | N33 | H29 | 180.0° | 179.8° |
| C36 | C32 | N33 | C34 | 178.9° | 180.0° |
| C32 | C36 | H30 | H31 | 120.0° | 120.0° |
| C32 | C36 | H30 | H32 | 120.0° | 120.0° |
| C32 | C36 | H31 | H32 | 120.0° | 120.0° |
| C32 | N33 | C34 | H29 | 179.9° | 180.0° |
| N33 | C32 | C36 | H30 | 0.0° | 85.5° |
| N33 | C32 | C36 | H31 | 120.0° | 34.5° |
| N33 | C32 | C36 | H32 | 120.0° | 154.5° |
| H2 | C6 | C1 | H15 | 1.7° | 0.0° |
| H3 | C8 | N9 | H16 | 144.0° | 120.0° |
| H4 | C8 | N9 | H16 | 24.8° | 120.0° |
| H5 | C13 | C11 | H17 | 30.7° | 144.2° |
| H5 | C13 | C14 | H18 | 85.6° | 35.2° |
| H6 | C13 | C11 | H17 | 152.5° | 21.1° |
| H6 | C13 | C14 | H18 | 36.3° | 87.9° |
| H7 | C15 | C14 | H18 | 91.3° | 36.3° |
| H8 | C15 | C14 | H18 | 30.7° | 86.1° |
| H9 | C20 | N22 | H20 | 162.8° | 145.0° |
| H10 | C24 | H11 | H12 | 120.0° | 120.0° |
| H13 | C28 | C29 | H27 | 141.5° | 145.1° |
| H13 | C28 | C29 | H28 | 0.0° | 0.1° |
| H14 | C28 | C29 | H27 | 0.0° | 0.0° |
| H14 | C28 | C29 | H28 | 141.5° | 145.0° |
| H18 | C14 | O17 | H19 | 55.9° | 62.5° |
| H21 | C23 | H22 | H23 | 120.0° | 120.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.1° |
| H30 | C36 | H31 | H32 | 120.0° | 120.0° |
| H33 | C38 | C39 | H35 | 23.9° | 180.0° |
| H33 | C38 | C39 | H36 | 95.8° | 60.0° |
| H34 | C38 | C39 | H35 | 143.7° | 60.0° |
| H34 | C38 | C39 | H36 | 23.9° | 180.0° |
| H35 | C39 | C40 | H37 | 117.6° | 179.9° |
| H35 | C39 | C40 | H38 | 0.3° | 60.0° |
| H36 | C39 | C40 | H37 | 122.6° | 60.0° |
| H36 | C39 | C40 | H38 | 119.5° | 180.0° |
| H40 | C42 | C43 | H42 | 58.5° | 59.2° |
| H40 | C42 | C43 | H43 | 178.7° | 60.9° |
| H41 | C42 | C43 | H42 | 61.0° | 179.2° |
| H41 | C42 | C43 | H43 | 59.2° | 59.1° |
| H42 | C43 | C44 | H44 | 68.9° | 177.8° |
| H43 | C43 | C44 | H44 | 170.9° | 57.7° |
| H44 | C44 | C45 | H45 | 171.4° | 177.8° |
| H44 | C44 | C45 | H46 | 68.8° | 57.7° |
| H45 | C45 | C46 | H47 | 57.4° | 179.2° |
| H45 | C45 | C46 | H48 | 177.0° | 59.3° |
| H46 | C45 | C46 | H47 | 62.5° | 59.0° |
| H46 | C45 | C46 | H48 | 57.2° | 60.9° |
| H50 | C51 | C52 | H51 | 1.1° | 0.2° |
| H53 | C61 | C62 | H54 | 0.7° | 0.1° |
| H54 | C62 | C63 | H55 | 2.0° | 0.0° |
| H56 | C64 | C67 | H57 | 122.9° | 145.6° |
| H56 | C64 | C67 | H58 | 1.6° | 22.9° |
| H56 | C64 | C70 | H63 | 24.7° | 0.0° |
| H56 | C64 | C70 | H64 | 146.1° | 121.3° |
| H57 | C67 | C68 | H59 | 26.1° | 37.6° |
| H57 | C67 | C68 | H60 | 95.3° | 160.9° |
| H58 | C67 | C68 | H59 | 147.4° | 85.1° |
| H58 | C67 | C68 | H60 | 26.0° | 38.2° |
| H59 | C68 | C69 | H61 | 38.2° | 37.6° |
| H59 | C68 | C69 | H62 | 160.0° | 85.0° |
| H60 | C68 | C69 | H61 | 83.2° | 160.9° |
| H60 | C68 | C69 | H62 | 38.6° | 38.3° |
| H61 | C69 | C70 | H63 | 85.8° | 145.7° |
| H61 | C69 | C70 | H64 | 35.7° | 24.2° |
| H62 | C69 | C70 | H63 | 36.0° | 23.0° |
| H62 | C69 | C70 | H64 | 157.4° | 98.4° |
