IFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C59 | sing | 1.89Å | 1.90Å | |
| C60 | C59 | doub | 1.38Å | 1.39Å | Aromatic |
| C60 | C61 | sing | 1.39Å | 1.38Å | Aromatic |
| C59 | C57 | sing | 1.39Å | 1.41Å | Aromatic |
| C61 | C62 | doub | 1.38Å | 1.38Å | Aromatic |
| C57 | C58 | doub | 1.40Å | 1.42Å | Aromatic |
| C57 | C56 | sing | 1.47Å | 1.48Å | |
| C62 | C58 | sing | 1.39Å | 1.40Å | Aromatic |
| O64 | C56 | doub | 1.22Å | 1.23Å | |
| C58 | N54 | sing | 1.39Å | 1.43Å | |
| C56 | N55 | sing | 1.34Å | 1.38Å | |
| N54 | C53 | sing | 1.36Å | 1.38Å | |
| N54 | C49 | sing | 1.39Å | 1.41Å | |
| N55 | C53 | doub | 1.33Å | 1.30Å | |
| C53 | N52 | sing | 1.37Å | 1.37Å | |
| C50 | C49 | doub | 1.39Å | 1.39Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C49 | C48 | sing | 1.40Å | 1.39Å | Aromatic |
| C66 | C63 | sing | 1.54Å | 1.54Å | |
| C66 | C67 | sing | 1.55Å | 1.53Å | |
| N52 | C48 | sing | 1.39Å | 1.40Å | |
| N52 | C63 | sing | 1.47Å | 1.49Å | |
| C48 | C47 | doub | 1.39Å | 1.38Å | Aromatic |
| C51 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | C43 | sing | 1.53Å | 1.54Å | |
| C37 | C38 | sing | 1.53Å | 1.51Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C63 | C69 | sing | 1.54Å | 1.53Å | |
| C45 | N40 | sing | 1.47Å | 1.49Å | |
| N40 | C38 | sing | 1.47Å | 1.50Å | |
| N40 | C41 | sing | 1.47Å | 1.50Å | |
| C47 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | C43 | sing | 1.51Å | 1.52Å | |
| C39 | C8 | sing | 1.53Å | 1.54Å | |
| C36 | C32 | sing | 1.51Å | 1.49Å | |
| C67 | C68 | sing | 1.55Å | 1.50Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C69 | C68 | sing | 1.54Å | 1.51Å | |
| C8 | C2 | sing | 1.51Å | 1.52Å | |
| C8 | N9 | sing | 1.46Å | 1.46Å | |
| C32 | N33 | sing | 1.31Å | 1.38Å | Aromatic |
| C32 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N33 | C34 | doub | 1.29Å | 1.30Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.34Å | |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | S35 | sing | 1.76Å | 1.73Å | Aromatic |
| F31 | C30 | sing | 1.40Å | 1.41Å | |
| O19 | C18 | doub | 1.21Å | 1.22Å | |
| C34 | S35 | sing | 1.71Å | 1.72Å | Aromatic |
| C10 | O12 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.48Å | |
| C28 | C29 | sing | 1.53Å | 1.50Å | |
| C30 | C29 | sing | 1.53Å | 1.48Å | |
| C30 | C26 | sing | 1.51Å | 1.56Å | |
| C11 | N16 | sing | 1.47Å | 1.47Å | |
| C11 | C13 | sing | 1.54Å | 1.54Å | |
| C18 | N16 | sing | 1.35Å | 1.35Å | |
| C18 | C20 | sing | 1.51Å | 1.54Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| N22 | C26 | sing | 1.35Å | 1.34Å | |
| N22 | C20 | sing | 1.47Å | 1.45Å | |
| C26 | O27 | doub | 1.21Å | 1.22Å | |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | C25 | sing | 1.53Å | 1.53Å | |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| O17 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C4 | H72 | sing | 1.08Å | 1.08Å | |
| C6 | H73 | sing | 1.08Å | 1.08Å | |
| C8 | H74 | sing | 1.09Å | 1.10Å | |
| C13 | H77 | sing | 1.09Å | 1.10Å | |
| C13 | H78 | sing | 1.09Å | 1.10Å | |
| C15 | H81 | sing | 1.09Å | 1.10Å | |
| C15 | H80 | sing | 1.09Å | 1.10Å | |
| C20 | H83 | sing | 1.09Å | 1.10Å | |
| C24 | H89 | sing | 1.09Å | 1.10Å | |
| C24 | H90 | sing | 1.09Å | 1.10Å | |
| C24 | H88 | sing | 1.09Å | 1.10Å | |
| C28 | H94 | sing | 1.09Å | 1.10Å | |
| C28 | H95 | sing | 1.09Å | 1.10Å | |
| C1 | H70 | sing | 1.08Å | 1.08Å | |
| C3 | H71 | sing | 1.08Å | 1.08Å | |
| N9 | H75 | sing | 0.97Å | 1.00Å | |
| C11 | H76 | sing | 1.09Å | 1.10Å | |
| C14 | H79 | sing | 1.09Å | 1.10Å | |
| O17 | H82 | sing | 0.97Å | 0.95Å | |
| N22 | H84 | sing | 0.97Å | 1.00Å | |
| C23 | H86 | sing | 1.09Å | 1.10Å | |
| C23 | H87 | sing | 1.09Å | 1.10Å | |
| C23 | H85 | sing | 1.09Å | 1.10Å | |
| C25 | H93 | sing | 1.09Å | 1.10Å | |
| C25 | H91 | sing | 1.09Å | 1.10Å | |
| C25 | H92 | sing | 1.09Å | 1.10Å | |
| C29 | H96 | sing | 1.09Å | 1.10Å | |
| C29 | H97 | sing | 1.09Å | 1.10Å | |
| C34 | H98 | sing | 1.08Å | 1.08Å | |
| C36 | H99 | sing | 1.09Å | 1.10Å | |
| C36 | H100 | sing | 1.09Å | 1.10Å | |
| C36 | H101 | sing | 1.09Å | 1.10Å | |
| C37 | H102 | sing | 1.09Å | 1.10Å | |
| C37 | H103 | sing | 1.09Å | 1.10Å | |
| C38 | H104 | sing | 1.09Å | 1.10Å | |
| C38 | H105 | sing | 1.09Å | 1.10Å | |
| C39 | H107 | sing | 1.09Å | 1.10Å | |
| C39 | H106 | sing | 1.09Å | 1.10Å | |
| C41 | H109 | sing | 1.09Å | 1.10Å | |
| C41 | H110 | sing | 1.09Å | 1.10Å | |
| C42 | H112 | sing | 1.09Å | 1.10Å | |
| C42 | H111 | sing | 1.09Å | 1.10Å | |
| C43 | H113 | sing | 1.09Å | 1.10Å | |
| C44 | H115 | sing | 1.09Å | 1.10Å | |
| C44 | H114 | sing | 1.09Å | 1.10Å | |
| C45 | H117 | sing | 1.09Å | 1.10Å | |
| C45 | H116 | sing | 1.09Å | 1.10Å | |
| C47 | H118 | sing | 1.08Å | 1.08Å | |
| C50 | H119 | sing | 1.08Å | 1.08Å | |
| C51 | H120 | sing | 1.08Å | 1.08Å | |
| C60 | H121 | sing | 1.08Å | 1.08Å | |
| C61 | H122 | sing | 1.08Å | 1.08Å | |
| C62 | H123 | sing | 1.08Å | 1.08Å | |
| C63 | H124 | sing | 1.09Å | 1.10Å | |
| C66 | H125 | sing | 1.09Å | 1.10Å | |
| C66 | H126 | sing | 1.09Å | 1.10Å | |
| C67 | H127 | sing | 1.09Å | 1.10Å | |
| C67 | H128 | sing | 1.09Å | 1.10Å | |
| C68 | H129 | sing | 1.09Å | 1.10Å | |
| C68 | H130 | sing | 1.09Å | 1.10Å | |
| C69 | H131 | sing | 1.09Å | 1.10Å | |
| C69 | H132 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C59 | C60 | 115.6° | 120.3° |
| BR1 | C59 | C57 | 122.1° | 120.3° |
| C59 | C60 | C61 | 119.9° | 120.4° |
| C60 | C59 | C57 | 121.5° | 119.4° |
| C59 | C60 | H121 | 120.0° | 119.8° |
| C60 | C61 | C62 | 120.5° | 120.7° |
| C61 | C60 | H121 | 120.1° | 119.8° |
| C60 | C61 | H122 | 119.7° | 119.6° |
| C59 | C57 | C58 | 117.3° | 120.1° |
| C59 | C57 | C56 | 123.0° | 122.0° |
| C61 | C62 | C58 | 120.1° | 119.7° |
| C62 | C61 | H122 | 119.8° | 119.7° |
| C61 | C62 | H123 | 119.9° | 120.1° |
| C58 | C57 | C56 | 119.8° | 118.0° |
| C57 | C58 | C62 | 120.6° | 119.7° |
| C57 | C58 | N54 | 117.3° | 118.7° |
| C57 | C56 | O64 | 122.2° | 120.8° |
| C57 | C56 | N55 | 118.0° | 118.4° |
| C62 | C58 | N54 | 122.0° | 121.6° |
| C58 | C62 | H123 | 120.0° | 120.1° |
| O64 | C56 | N55 | 119.8° | 120.7° |
| C58 | N54 | C53 | 118.4° | 120.5° |
| C58 | N54 | C49 | 133.5° | 130.9° |
| C56 | N55 | C53 | 120.3° | 122.3° |
| C53 | N54 | C49 | 108.2° | 108.5° |
| N54 | C53 | N55 | 126.1° | 122.0° |
| N54 | C53 | N52 | 108.8° | 108.6° |
| N54 | C49 | C50 | 133.3° | 132.8° |
| N54 | C49 | C48 | 106.9° | 107.2° |
| N55 | C53 | N52 | 125.0° | 129.3° |
| C53 | N52 | C48 | 108.1° | 108.5° |
| C53 | N52 | C63 | 124.0° | 125.7° |
| C49 | C50 | C51 | 118.6° | 119.8° |
| C50 | C49 | C48 | 119.8° | 119.9° |
| C49 | C50 | H119 | 120.7° | 120.1° |
| C50 | C51 | C46 | 121.6° | 120.2° |
| C51 | C50 | H119 | 120.7° | 120.1° |
| C50 | C51 | H120 | 119.2° | 119.9° |
| C49 | C48 | N52 | 108.1° | 107.1° |
| C49 | C48 | C47 | 121.3° | 119.8° |
| C63 | C66 | C67 | 105.2° | 104.2° |
| C66 | C63 | N52 | 114.5° | 110.0° |
| C66 | C63 | C69 | 105.3° | 106.6° |
| C66 | C63 | H124 | 107.0° | 110.1° |
| C63 | C66 | H125 | 110.5° | 110.5° |
| C63 | C66 | H126 | 110.5° | 110.5° |
| C66 | C67 | C68 | 106.2° | 102.7° |
| C67 | C66 | H125 | 110.5° | 110.5° |
| C67 | C66 | H126 | 110.5° | 110.5° |
| C66 | C67 | H127 | 110.3° | 110.8° |
| C66 | C67 | H128 | 110.3° | 110.7° |
| C48 | N52 | C63 | 127.9° | 125.7° |
| N52 | C48 | C47 | 130.3° | 133.1° |
| N52 | C63 | C69 | 114.8° | 110.0° |
| N52 | C63 | H124 | 107.6° | 110.0° |
| C48 | C47 | C46 | 119.1° | 119.8° |
| C48 | C47 | H118 | 120.4° | 120.1° |
| C51 | C46 | C47 | 119.1° | 120.4° |
| C51 | C46 | C43 | 122.0° | 119.8° |
| C46 | C51 | H120 | 119.2° | 119.9° |
| C45 | C44 | C43 | 111.9° | 109.3° |
| C44 | C45 | N40 | 109.5° | 109.5° |
| C45 | C44 | H115 | 108.9° | 109.5° |
| C45 | C44 | H114 | 108.9° | 109.5° |
| C44 | C45 | H117 | 109.5° | 109.5° |
| C44 | C45 | H116 | 109.5° | 109.5° |
| C44 | C43 | C46 | 109.3° | 109.6° |
| C44 | C43 | C42 | 109.5° | 109.2° |
| C44 | C43 | H113 | 107.7° | 109.5° |
| C43 | C44 | H115 | 108.8° | 109.5° |
| C43 | C44 | H114 | 108.9° | 109.5° |
| C38 | C37 | C39 | 111.7° | 109.5° |
| C37 | C38 | N40 | 114.5° | 109.5° |
| C38 | C37 | H102 | 108.9° | 109.5° |
| C38 | C37 | H103 | 108.9° | 109.5° |
| C37 | C38 | H104 | 108.2° | 109.5° |
| C37 | C38 | H105 | 108.2° | 109.5° |
| C37 | C39 | C8 | 113.7° | 109.5° |
| C39 | C37 | H102 | 108.9° | 109.4° |
| C39 | C37 | H103 | 108.9° | 109.5° |
| C37 | C39 | H107 | 108.4° | 109.5° |
| C37 | C39 | H106 | 108.4° | 109.5° |
| C63 | C69 | C68 | 102.6° | 106.6° |
| C69 | C63 | H124 | 107.1° | 110.0° |
| C63 | C69 | H131 | 111.2° | 110.0° |
| C63 | C69 | H132 | 111.2° | 110.0° |
| C45 | N40 | C38 | 110.1° | 111.0° |
| C45 | N40 | C41 | 109.0° | 111.2° |
| N40 | C45 | H117 | 109.5° | 109.4° |
| N40 | C45 | H116 | 109.5° | 109.5° |
| C38 | N40 | C41 | 113.1° | 111.0° |
| N40 | C38 | H104 | 108.2° | 109.5° |
| N40 | C38 | H105 | 108.2° | 109.4° |
| N40 | C41 | C42 | 109.8° | 109.5° |
| N40 | C41 | H109 | 109.4° | 109.5° |
| N40 | C41 | H110 | 109.4° | 109.5° |
| C47 | C46 | C43 | 117.3° | 119.8° |
| C46 | C47 | H118 | 120.4° | 120.1° |
| C46 | C43 | C42 | 114.5° | 109.5° |
| C46 | C43 | H113 | 107.9° | 109.5° |
| C39 | C8 | C2 | 108.9° | 109.5° |
| C39 | C8 | N9 | 111.4° | 109.5° |
| C39 | C8 | H74 | 107.9° | 109.4° |
| C8 | C39 | H107 | 108.4° | 109.4° |
| C8 | C39 | H106 | 108.4° | 109.5° |
| C36 | C32 | N33 | 118.4° | 122.9° |
| C36 | C32 | C7 | 126.8° | 122.9° |
| C32 | C36 | H99 | 109.5° | 109.5° |
| C32 | C36 | H100 | 109.5° | 109.4° |
| C32 | C36 | H101 | 109.5° | 109.5° |
| C67 | C68 | C69 | 104.2° | 104.2° |
| C68 | C67 | H127 | 110.3° | 110.7° |
| C68 | C67 | H128 | 110.3° | 110.7° |
| C67 | C68 | H129 | 110.8° | 110.5° |
| C67 | C68 | H130 | 110.8° | 110.5° |
| C43 | C42 | C41 | 111.5° | 109.2° |
| C43 | C42 | H112 | 109.0° | 109.5° |
| C43 | C42 | H111 | 108.9° | 109.5° |
| C42 | C43 | H113 | 107.7° | 109.6° |
| C42 | C41 | H109 | 109.4° | 109.5° |
| C42 | C41 | H110 | 109.4° | 109.5° |
| C41 | C42 | H112 | 109.0° | 109.5° |
| C41 | C42 | H111 | 109.0° | 109.5° |
| C69 | C68 | H129 | 110.8° | 110.5° |
| C69 | C68 | H130 | 110.8° | 110.6° |
| C68 | C69 | H131 | 111.2° | 110.0° |
| C68 | C69 | H132 | 111.2° | 110.1° |
| C2 | C8 | N9 | 111.6° | 109.5° |
| C8 | C2 | C3 | 120.5° | 119.8° |
| C8 | C2 | C1 | 121.3° | 119.9° |
| C2 | C8 | H74 | 108.1° | 109.4° |
| C8 | N9 | C10 | 123.4° | 120.0° |
| N9 | C8 | H74 | 108.8° | 109.4° |
| C8 | N9 | H75 | 118.3° | 119.9° |
| N33 | C32 | C7 | 114.8° | 114.2° |
| C32 | N33 | C34 | 110.4° | 117.3° |
| C32 | C7 | C5 | 130.6° | 126.1° |
| C32 | C7 | S35 | 110.0° | 107.8° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C2 | C1 | 118.2° | 120.3° |
| C2 | C3 | H71 | 119.5° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H72 | 119.7° | 120.0° |
| C4 | C3 | H71 | 119.5° | 120.0° |
| C2 | C1 | C6 | 121.0° | 120.1° |
| C2 | C1 | H70 | 119.5° | 119.9° |
| C4 | C5 | C7 | 120.9° | 120.2° |
| C4 | C5 | C6 | 118.5° | 119.7° |
| C5 | C4 | H72 | 119.7° | 120.1° |
| N33 | C34 | S35 | 116.1° | 110.4° |
| N33 | C34 | H98 | 122.0° | 124.8° |
| N9 | C10 | O12 | 123.5° | 120.0° |
| N9 | C10 | C11 | 115.5° | 120.0° |
| C10 | N9 | H75 | 118.3° | 120.0° |
| C7 | C5 | C6 | 120.5° | 120.1° |
| C5 | C7 | S35 | 119.4° | 126.1° |
| C5 | C6 | C1 | 120.6° | 119.9° |
| C5 | C6 | H73 | 119.7° | 120.1° |
| C1 | C6 | H73 | 119.7° | 120.0° |
| C6 | C1 | H70 | 119.5° | 119.9° |
| C7 | S35 | C34 | 88.7° | 90.3° |
| F31 | C30 | C28 | 114.8° | 117.5° |
| F31 | C30 | C29 | 115.1° | 117.5° |
| F31 | C30 | C26 | 112.3° | 115.6° |
| O19 | C18 | N16 | 121.4° | 120.0° |
| O19 | C18 | C20 | 119.0° | 120.0° |
| S35 | C34 | H98 | 121.9° | 124.8° |
| O12 | C10 | C11 | 120.9° | 120.0° |
| C10 | C11 | N16 | 114.4° | 109.9° |
| C10 | C11 | C13 | 108.5° | 109.9° |
| C10 | C11 | H76 | 109.7° | 109.9° |
| C30 | C28 | C29 | 59.4° | 60.0° |
| C28 | C30 | C29 | 61.2° | 60.0° |
| C28 | C30 | C26 | 124.2° | 117.5° |
| C30 | C28 | H94 | 120.1° | 117.5° |
| C30 | C28 | H95 | 120.1° | 117.5° |
| C28 | C29 | C30 | 59.4° | 60.0° |
| C29 | C28 | H94 | 120.1° | 117.5° |
| C29 | C28 | H95 | 120.1° | 117.5° |
| C28 | C29 | H96 | 120.1° | 117.5° |
| C28 | C29 | H97 | 120.1° | 117.5° |
| C29 | C30 | C26 | 120.3° | 117.5° |
| C30 | C29 | H96 | 120.1° | 117.5° |
| C30 | C29 | H97 | 120.1° | 117.5° |
| C30 | C26 | N22 | 118.0° | 120.0° |
| C30 | C26 | O27 | 118.2° | 120.0° |
| N16 | C11 | C13 | 104.0° | 107.3° |
| C11 | N16 | C18 | 117.6° | 125.7° |
| C11 | N16 | C15 | 111.7° | 108.7° |
| N16 | C11 | H76 | 110.5° | 110.0° |
| C11 | C13 | C14 | 104.7° | 102.9° |
| C11 | C13 | H77 | 110.6° | 110.7° |
| C11 | C13 | H78 | 110.7° | 110.8° |
| C13 | C11 | H76 | 109.6° | 109.9° |
| N16 | C18 | C20 | 119.5° | 120.0° |
| C18 | N16 | C15 | 130.7° | 125.7° |
| C18 | C20 | N22 | 106.9° | 109.5° |
| C18 | C20 | C21 | 114.2° | 109.5° |
| C18 | C20 | H83 | 107.8° | 109.5° |
| C23 | C21 | C20 | 111.1° | 109.5° |
| C23 | C21 | C25 | 108.7° | 109.5° |
| C23 | C21 | C24 | 108.9° | 109.5° |
| C21 | C23 | H86 | 109.5° | 109.5° |
| C21 | C23 | H87 | 109.5° | 109.5° |
| C21 | C23 | H85 | 109.5° | 109.5° |
| C26 | N22 | C20 | 125.6° | 120.0° |
| N22 | C26 | O27 | 123.7° | 120.0° |
| C26 | N22 | H84 | 117.2° | 120.0° |
| N22 | C20 | C21 | 111.4° | 109.4° |
| N22 | C20 | H83 | 108.9° | 109.4° |
| C20 | N22 | H84 | 117.2° | 120.0° |
| N16 | C15 | C14 | 102.9° | 104.8° |
| N16 | C15 | H81 | 111.1° | 110.3° |
| N16 | C15 | H80 | 111.1° | 110.4° |
| C13 | C14 | O17 | 109.4° | 111.0° |
| C13 | C14 | C15 | 103.4° | 101.6° |
| C14 | C13 | H77 | 110.7° | 110.7° |
| C14 | C13 | H78 | 110.6° | 110.7° |
| C13 | C14 | H79 | 110.3° | 111.0° |
| C20 | C21 | C25 | 110.4° | 109.5° |
| C20 | C21 | C24 | 109.3° | 109.5° |
| C21 | C20 | H83 | 107.6° | 109.5° |
| C25 | C21 | C24 | 108.4° | 109.4° |
| C21 | C25 | H93 | 109.5° | 109.5° |
| C21 | C25 | H91 | 109.4° | 109.5° |
| C21 | C25 | H92 | 109.5° | 109.4° |
| C21 | C24 | H89 | 109.5° | 109.5° |
| C21 | C24 | H90 | 109.5° | 109.4° |
| C21 | C24 | H88 | 109.5° | 109.5° |
| O17 | C14 | C15 | 111.5° | 111.0° |
| O17 | C14 | H79 | 111.7° | 110.9° |
| C14 | O17 | H82 | 109.5° | 114.0° |
| C14 | C15 | H81 | 111.1° | 110.4° |
| C14 | C15 | H80 | 111.1° | 110.4° |
| C15 | C14 | H79 | 110.2° | 111.0° |
| H77 | C13 | H78 | 109.5° | 110.7° |
| H81 | C15 | H80 | 109.4° | 110.3° |
| H89 | C24 | H90 | 109.4° | 109.5° |
| H89 | C24 | H88 | 109.5° | 109.5° |
| H90 | C24 | H88 | 109.5° | 109.5° |
| H94 | C28 | H95 | 109.5° | 115.5° |
| H86 | C23 | H87 | 109.5° | 109.4° |
| H86 | C23 | H85 | 109.5° | 109.5° |
| H87 | C23 | H85 | 109.4° | 109.5° |
| H93 | C25 | H91 | 109.5° | 109.4° |
| H93 | C25 | H92 | 109.4° | 109.5° |
| H91 | C25 | H92 | 109.5° | 109.4° |
| H96 | C29 | H97 | 109.5° | 115.6° |
| H99 | C36 | H100 | 109.4° | 109.5° |
| H99 | C36 | H101 | 109.5° | 109.5° |
| H100 | C36 | H101 | 109.5° | 109.4° |
| H102 | C37 | H103 | 109.5° | 109.4° |
| H104 | C38 | H105 | 109.5° | 109.5° |
| H107 | C39 | H106 | 109.5° | 109.4° |
| H109 | C41 | H110 | 109.5° | 109.4° |
| H112 | C42 | H111 | 109.5° | 109.5° |
| H115 | C44 | H114 | 109.5° | 109.5° |
| H117 | C45 | H116 | 109.5° | 109.4° |
| H125 | C66 | H126 | 109.5° | 110.5° |
| H127 | C67 | H128 | 109.4° | 110.9° |
| H129 | C68 | H130 | 109.4° | 110.4° |
| H131 | C69 | H132 | 109.4° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C59 | C60 | C57 | 169.8° | 180.0° |
| BR1 | C59 | C60 | C61 | 172.7° | 180.0° |
| BR1 | C59 | C57 | C58 | 168.9° | 180.0° |
| BR1 | C59 | C57 | C56 | 10.8° | 0.1° |
| BR1 | C59 | C60 | H121 | 7.3° | 0.0° |
| C59 | C60 | C61 | H121 | 180.0° | 179.9° |
| C59 | C60 | C61 | C62 | 4.3° | 0.0° |
| C60 | C59 | C57 | C58 | 0.3° | 0.0° |
| C60 | C59 | C57 | C56 | 180.0° | 179.9° |
| C59 | C60 | C61 | H122 | 175.7° | 179.9° |
| C61 | C60 | C59 | C57 | 2.9° | 0.0° |
| C60 | C61 | C62 | H122 | 180.0° | 179.9° |
| C60 | C61 | C62 | C58 | 2.5° | 0.1° |
| C60 | C61 | C62 | H123 | 177.5° | 180.0° |
| C59 | C57 | C58 | C56 | 179.7° | 180.0° |
| C59 | C57 | C58 | C62 | 2.1° | 0.1° |
| C59 | C57 | C56 | O64 | 2.8° | 0.0° |
| C59 | C57 | C58 | N54 | 179.2° | 180.0° |
| C59 | C57 | C56 | N55 | 179.3° | 180.0° |
| C57 | C59 | C60 | H121 | 177.1° | 180.0° |
| C61 | C62 | C58 | C57 | 0.8° | 0.1° |
| C61 | C62 | C58 | H123 | 180.0° | 179.9° |
| C61 | C62 | C58 | N54 | 177.8° | 179.9° |
| C62 | C61 | C60 | H121 | 175.7° | 179.9° |
| C57 | C58 | C62 | N54 | 177.0° | 180.0° |
| C58 | C57 | C56 | O64 | 177.5° | 180.0° |
| C58 | C57 | C56 | N55 | 1.1° | 0.0° |
| C57 | C58 | N54 | C53 | 2.5° | 0.0° |
| C57 | C58 | N54 | C49 | 177.3° | 180.0° |
| C57 | C58 | C62 | H123 | 179.2° | 180.0° |
| C56 | C57 | C58 | C62 | 178.2° | 180.0° |
| C57 | C56 | O64 | N55 | 176.4° | 180.0° |
| C56 | C57 | C58 | N54 | 1.1° | 0.0° |
| C57 | C56 | N55 | C53 | 2.6° | 0.0° |
| C62 | C58 | N54 | C53 | 179.6° | 180.0° |
| C62 | C58 | N54 | C49 | 0.2° | 0.0° |
| C58 | C62 | C61 | H122 | 177.5° | 180.0° |
| O64 | C56 | N55 | C53 | 179.2° | 180.0° |
| C58 | N54 | C53 | C49 | 179.9° | 180.0° |
| C58 | N54 | C53 | N55 | 4.5° | 0.0° |
| C58 | N54 | C53 | N52 | 178.3° | 180.0° |
| C58 | N54 | C49 | C50 | 1.1° | 0.1° |
| C58 | N54 | C49 | C48 | 177.3° | 180.0° |
| N54 | C58 | C62 | H123 | 2.2° | 0.0° |
| C56 | N55 | C53 | N54 | 4.6° | 0.0° |
| C56 | N55 | C53 | N52 | 178.7° | 180.0° |
| N54 | C53 | N55 | N52 | 176.8° | 180.0° |
| C53 | N54 | C49 | C50 | 179.0° | 179.9° |
| C53 | N54 | C49 | C48 | 2.8° | 0.0° |
| N54 | C53 | N52 | C48 | 0.1° | 0.0° |
| N54 | C53 | N52 | C63 | 178.7° | 180.0° |
| C49 | N54 | C53 | N55 | 175.4° | 180.0° |
| C49 | N54 | C53 | N52 | 1.8° | 0.0° |
| N54 | C49 | C50 | C48 | 175.8° | 179.9° |
| N54 | C49 | C50 | C51 | 176.9° | 179.8° |
| N54 | C49 | C48 | N52 | 2.7° | 0.0° |
| N54 | C49 | C48 | C47 | 176.8° | 179.9° |
| N54 | C49 | C50 | H119 | 3.1° | 0.1° |
| N55 | C53 | N52 | C48 | 177.1° | 180.0° |
| N55 | C53 | N52 | C63 | 1.4° | 0.0° |
| C53 | N52 | C48 | C49 | 1.7° | 0.0° |
| C53 | N52 | C63 | C66 | 124.4° | 57.1° |
| C53 | N52 | C48 | C63 | 178.5° | 180.0° |
| C53 | N52 | C48 | C47 | 175.0° | 179.9° |
| C53 | N52 | C63 | C69 | 113.6° | 60.0° |
| C53 | N52 | C63 | H124 | 5.5° | 178.6° |
| C49 | C50 | C51 | H119 | 180.0° | 179.7° |
| C50 | C49 | C48 | N52 | 179.6° | 179.9° |
| C50 | C49 | C48 | C47 | 6.3° | 0.0° |
| C49 | C50 | C51 | C46 | 5.1° | 0.6° |
| C49 | C50 | C51 | H120 | 174.9° | 180.0° |
| C51 | C50 | C49 | C48 | 1.1° | 0.3° |
| C50 | C51 | C46 | H120 | 180.0° | 179.4° |
| C50 | C51 | C46 | C47 | 6.0° | 0.6° |
| C50 | C51 | C46 | C43 | 171.2° | 179.7° |
| C49 | C48 | N52 | C47 | 173.4° | 180.0° |
| C49 | C48 | N52 | C63 | 176.8° | 180.0° |
| C49 | C48 | C47 | C46 | 5.4° | 0.0° |
| C49 | C48 | C47 | H118 | 174.6° | 180.0° |
| C48 | C49 | C50 | H119 | 179.0° | 180.0° |
| C63 | C66 | C67 | H125 | 119.3° | 118.7° |
| C63 | C66 | C67 | H126 | 119.3° | 118.7° |
| C66 | C63 | N52 | C48 | 57.4° | 122.8° |
| C66 | C63 | N52 | C69 | 122.0° | 117.2° |
| C66 | C63 | N52 | H124 | 118.9° | 121.4° |
| C66 | C63 | C69 | H124 | 113.7° | 119.3° |
| C63 | C66 | C67 | C68 | 11.4° | 38.0° |
| C66 | C63 | C69 | C68 | 33.8° | 0.0° |
| C63 | C66 | H125 | H126 | 122.0° | 122.6° |
| C63 | C66 | C67 | H127 | 108.1° | 156.2° |
| C63 | C66 | C67 | H128 | 130.9° | 80.3° |
| C66 | C63 | C69 | H131 | 152.7° | 119.3° |
| C66 | C63 | C69 | H132 | 85.2° | 119.3° |
| C67 | C66 | C63 | N52 | 141.0° | 142.9° |
| C67 | C66 | C63 | C69 | 13.9° | 23.6° |
| C66 | C67 | C68 | H127 | 119.5° | 118.3° |
| C66 | C67 | C68 | H128 | 119.5° | 118.3° |
| C66 | C67 | C68 | C69 | 32.9° | 37.9° |
| C67 | C66 | C63 | H124 | 99.8° | 95.7° |
| C67 | C66 | H125 | H126 | 122.0° | 122.6° |
| C66 | C67 | H127 | H128 | 121.5° | 123.4° |
| C66 | C67 | C68 | H129 | 152.1° | 80.7° |
| C66 | C67 | C68 | H130 | 86.3° | 156.8° |
| C48 | N52 | C63 | C69 | 64.7° | 120.0° |
| N52 | C48 | C47 | C46 | 178.0° | 180.0° |
| N52 | C48 | C47 | H118 | 2.0° | 0.0° |
| C48 | N52 | C63 | H124 | 176.2° | 1.4° |
| C63 | N52 | C48 | C47 | 3.4° | 0.0° |
| N52 | C63 | C69 | H124 | 119.4° | 121.4° |
| N52 | C63 | C69 | C68 | 160.7° | 119.3° |
| N52 | C63 | C66 | H125 | 21.7° | 24.2° |
| N52 | C63 | C66 | H126 | 99.7° | 98.4° |
| N52 | C63 | C69 | H131 | 80.4° | 121.4° |
| N52 | C63 | C69 | H132 | 41.8° | 0.0° |
| C48 | C47 | C46 | C51 | 0.7° | 0.3° |
| C48 | C47 | C46 | H118 | 180.0° | 180.0° |
| C48 | C47 | C46 | C43 | 166.6° | 180.0° |
| C51 | C46 | C43 | C44 | 102.9° | 59.4° |
| C51 | C46 | C47 | C43 | 165.9° | 179.7° |
| C51 | C46 | C43 | C42 | 20.4° | 60.3° |
| C51 | C46 | C43 | H113 | 140.3° | 179.5° |
| C51 | C46 | C47 | H118 | 179.3° | 179.7° |
| C46 | C51 | C50 | H119 | 174.9° | 179.7° |
| C45 | C44 | C43 | H115 | 120.4° | 119.9° |
| C45 | C44 | C43 | H114 | 120.4° | 120.0° |
| C44 | C45 | N40 | H117 | 120.0° | 120.0° |
| C44 | C45 | N40 | H116 | 120.0° | 120.1° |
| C44 | C45 | N40 | C38 | 172.5° | 174.2° |
| C44 | C45 | N40 | C41 | 62.9° | 61.7° |
| C45 | C44 | C43 | C46 | 179.2° | 177.6° |
| C45 | C44 | C43 | C42 | 53.0° | 57.7° |
| C45 | C44 | C43 | H113 | 63.9° | 62.3° |
| C45 | C44 | H115 | H114 | 118.9° | 120.1° |
| C44 | C45 | H117 | H116 | 120.0° | 120.0° |
| C43 | C44 | C45 | N40 | 58.9° | 59.1° |
| C44 | C43 | C46 | C47 | 62.5° | 120.3° |
| C44 | C43 | C46 | C42 | 123.3° | 119.7° |
| C44 | C43 | C46 | H113 | 116.8° | 120.1° |
| C44 | C43 | C42 | H113 | 116.8° | 119.9° |
| C44 | C43 | C42 | C41 | 52.3° | 57.7° |
| C44 | C43 | C42 | H112 | 172.6° | 62.3° |
| C44 | C43 | C42 | H111 | 68.0° | 177.6° |
| C43 | C44 | H115 | H114 | 118.9° | 120.1° |
| C43 | C44 | C45 | H117 | 178.8° | 60.8° |
| C43 | C44 | C45 | H116 | 61.1° | 179.2° |
| C38 | C37 | C39 | H102 | 120.3° | 120.0° |
| C38 | C37 | C39 | H103 | 120.3° | 120.1° |
| C37 | C38 | N40 | C45 | 164.9° | 65.7° |
| C37 | C38 | N40 | H104 | 120.8° | 120.0° |
| C37 | C38 | N40 | H105 | 120.7° | 119.9° |
| C37 | C38 | N40 | C41 | 72.9° | 170.0° |
| C38 | C37 | C39 | C8 | 76.0° | 180.0° |
| C38 | C37 | H102 | H103 | 119.0° | 120.1° |
| C37 | C38 | H104 | H105 | 117.7° | 120.0° |
| C38 | C37 | C39 | H107 | 163.4° | 59.9° |
| C38 | C37 | C39 | H106 | 44.6° | 60.0° |
| C39 | C37 | C38 | N40 | 168.8° | 180.0° |
| C37 | C39 | C8 | H107 | 120.6° | 120.1° |
| C37 | C39 | C8 | H106 | 120.6° | 120.0° |
| C37 | C39 | C8 | C2 | 159.5° | 175.0° |
| C37 | C39 | C8 | N9 | 77.0° | 65.0° |
| C37 | C39 | C8 | H74 | 42.4° | 55.0° |
| C39 | C37 | H102 | H103 | 119.0° | 120.0° |
| C39 | C37 | C38 | H104 | 48.0° | 60.0° |
| C39 | C37 | C38 | H105 | 70.5° | 60.1° |
| C37 | C39 | H107 | H106 | 118.1° | 120.0° |
| C63 | C69 | C68 | C67 | 41.1° | 23.6° |
| C63 | C69 | C68 | H131 | 118.9° | 119.3° |
| C63 | C69 | C68 | H132 | 118.9° | 119.3° |
| C69 | C63 | C66 | H125 | 105.4° | 95.1° |
| C69 | C63 | C66 | H126 | 133.3° | 142.3° |
| C63 | C69 | C68 | H129 | 160.3° | 95.1° |
| C63 | C69 | C68 | H130 | 78.0° | 142.4° |
| C63 | C69 | H131 | H132 | 123.2° | 121.4° |
| C45 | N40 | C38 | C41 | 122.3° | 124.2° |
| C45 | N40 | C41 | C42 | 62.6° | 61.8° |
| C45 | N40 | C38 | H104 | 74.4° | 174.2° |
| C45 | N40 | C38 | H105 | 44.1° | 54.2° |
| C45 | N40 | C41 | H109 | 177.3° | 178.2° |
| C45 | N40 | C41 | H110 | 57.4° | 58.3° |
| N40 | C45 | C44 | H115 | 179.2° | 60.8° |
| N40 | C45 | C44 | H114 | 61.5° | 179.1° |
| N40 | C45 | H117 | H116 | 120.0° | 120.0° |
| C38 | N40 | C41 | C42 | 174.5° | 174.1° |
| N40 | C38 | C37 | H102 | 48.4° | 60.0° |
| N40 | C38 | C37 | H103 | 70.9° | 60.0° |
| N40 | C38 | H104 | H105 | 117.7° | 120.0° |
| C38 | N40 | C41 | H109 | 54.5° | 54.1° |
| C38 | N40 | C41 | H110 | 65.4° | 65.8° |
| C38 | N40 | C45 | H117 | 52.5° | 65.8° |
| C38 | N40 | C45 | H116 | 67.5° | 54.1° |
| N40 | C41 | C42 | C43 | 57.9° | 59.2° |
| N40 | C41 | C42 | H109 | 120.0° | 120.0° |
| N40 | C41 | C42 | H110 | 120.0° | 120.1° |
| C41 | N40 | C38 | H104 | 47.9° | 50.0° |
| C41 | N40 | C38 | H105 | 166.4° | 70.0° |
| N40 | C41 | H109 | H110 | 119.8° | 119.9° |
| N40 | C41 | C42 | H112 | 178.2° | 60.7° |
| N40 | C41 | C42 | H111 | 62.4° | 179.2° |
| C41 | N40 | C45 | H117 | 177.1° | 58.3° |
| C41 | N40 | C45 | H116 | 57.1° | 178.2° |
| C47 | C46 | C43 | C42 | 174.1° | 120.0° |
| C47 | C46 | C43 | H113 | 54.3° | 0.2° |
| C47 | C46 | C51 | H120 | 174.0° | 180.0° |
| C46 | C43 | C42 | H113 | 120.0° | 120.1° |
| C46 | C43 | C42 | C41 | 175.5° | 177.6° |
| C46 | C43 | C42 | H112 | 64.2° | 57.7° |
| C46 | C43 | C42 | H111 | 55.2° | 62.4° |
| C46 | C43 | C44 | H115 | 60.4° | 57.6° |
| C46 | C43 | C44 | H114 | 58.8° | 62.4° |
| C43 | C46 | C47 | H118 | 13.4° | 0.0° |
| C43 | C46 | C51 | H120 | 8.8° | 0.3° |
| C39 | C8 | C2 | N9 | 123.5° | 120.1° |
| C39 | C8 | C2 | H74 | 116.9° | 120.0° |
| C39 | C8 | N9 | H74 | 118.8° | 120.0° |
| C39 | C8 | C2 | C3 | 76.5° | 80.3° |
| C39 | C8 | C2 | C1 | 103.3° | 100.0° |
| C39 | C8 | N9 | C10 | 137.0° | 155.0° |
| C39 | C8 | N9 | H75 | 43.0° | 25.0° |
| C8 | C39 | C37 | H102 | 44.4° | 60.0° |
| C8 | C39 | C37 | H103 | 163.7° | 60.0° |
| C8 | C39 | H107 | H106 | 118.1° | 119.9° |
| C36 | C32 | N33 | C7 | 179.6° | 179.9° |
| C36 | C32 | N33 | C34 | 179.6° | 180.0° |
| C36 | C32 | C7 | C5 | 1.9° | 0.1° |
| C36 | C32 | C7 | S35 | 179.1° | 179.8° |
| C32 | C36 | H99 | H100 | 120.0° | 120.0° |
| C32 | C36 | H99 | H101 | 120.0° | 120.1° |
| C32 | C36 | H100 | H101 | 120.0° | 120.0° |
| C67 | C68 | C69 | H129 | 119.2° | 118.7° |
| C67 | C68 | C69 | H130 | 119.2° | 118.8° |
| C68 | C67 | C66 | H125 | 130.7° | 80.8° |
| C68 | C67 | C66 | H126 | 107.9° | 156.6° |
| C68 | C67 | H127 | H128 | 121.5° | 123.3° |
| C67 | C68 | H129 | H130 | 122.4° | 122.6° |
| C67 | C68 | C69 | H131 | 160.0° | 95.7° |
| C67 | C68 | C69 | H132 | 77.8° | 142.9° |
| C43 | C42 | C41 | H112 | 120.3° | 119.9° |
| C43 | C42 | C41 | H111 | 120.3° | 120.0° |
| C43 | C42 | C41 | H109 | 178.0° | 179.2° |
| C43 | C42 | C41 | H110 | 62.1° | 60.8° |
| C43 | C42 | H112 | H111 | 119.1° | 120.1° |
| C42 | C43 | C44 | H115 | 173.4° | 62.3° |
| C42 | C43 | C44 | H114 | 67.4° | 177.6° |
| C42 | C41 | H109 | H110 | 119.8° | 120.0° |
| C41 | C42 | H112 | H111 | 119.1° | 120.1° |
| C41 | C42 | C43 | H113 | 64.5° | 62.3° |
| C68 | C69 | C63 | H124 | 79.9° | 119.3° |
| C69 | C68 | C67 | H127 | 86.6° | 156.3° |
| C69 | C68 | C67 | H128 | 152.4° | 80.3° |
| C69 | C68 | H129 | H130 | 122.4° | 122.7° |
| C68 | C69 | H131 | H132 | 123.2° | 121.4° |
| C2 | C8 | N9 | H74 | 119.2° | 120.0° |
| C8 | C2 | C3 | C1 | 179.9° | 179.7° |
| C8 | C2 | C3 | C4 | 178.9° | 179.7° |
| C2 | C8 | N9 | C10 | 101.0° | 85.0° |
| C8 | C2 | C1 | C6 | 178.8° | 179.9° |
| C8 | C2 | C1 | H70 | 1.2° | 0.0° |
| C8 | C2 | C3 | H71 | 1.0° | 0.1° |
| C2 | C8 | N9 | H75 | 79.0° | 95.0° |
| C2 | C8 | C39 | H107 | 38.8° | 65.0° |
| C2 | C8 | C39 | H106 | 79.9° | 54.9° |
| N9 | C8 | C2 | C3 | 160.0° | 39.8° |
| N9 | C8 | C2 | C1 | 20.1° | 140.0° |
| C8 | N9 | C10 | H75 | 180.0° | 180.0° |
| C8 | N9 | C10 | O12 | 6.2° | 0.0° |
| C8 | N9 | C10 | C11 | 171.8° | 180.0° |
| N9 | C8 | C39 | H107 | 162.4° | 55.1° |
| N9 | C8 | C39 | H106 | 43.7° | 175.0° |
| N33 | C32 | C7 | C5 | 178.5° | 180.0° |
| N33 | C32 | C7 | S35 | 1.3° | 0.2° |
| C32 | N33 | C34 | S35 | 0.0° | 0.2° |
| C32 | N33 | C34 | H98 | 180.0° | 180.0° |
| N33 | C32 | C36 | H99 | 0.0° | 95.3° |
| N33 | C32 | C36 | H100 | 120.0° | 144.7° |
| N33 | C32 | C36 | H101 | 120.0° | 24.7° |
| C32 | C7 | C5 | C4 | 49.8° | 48.8° |
| C7 | C32 | N33 | C34 | 0.9° | 0.0° |
| C32 | C7 | C5 | S35 | 177.0° | 179.7° |
| C32 | C7 | C5 | C6 | 126.6° | 131.2° |
| C32 | C7 | S35 | C34 | 1.1° | 0.3° |
| C7 | C32 | C36 | H99 | 179.5° | 84.6° |
| C7 | C32 | C36 | H100 | 59.5° | 35.4° |
| C7 | C32 | C36 | H101 | 60.5° | 155.3° |
| C2 | C3 | C4 | H71 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C6 | 1.1° | 0.4° |
| C2 | C3 | C4 | H72 | 179.6° | 179.8° |
| C3 | C2 | C8 | H74 | 40.4° | 159.8° |
| C3 | C2 | C1 | H70 | 178.9° | 179.8° |
| C4 | C3 | C2 | C1 | 1.0° | 0.6° |
| C3 | C4 | C5 | H72 | 180.0° | 179.7° |
| C3 | C4 | C5 | C7 | 175.1° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H70 | 180.0° | 179.9° |
| C2 | C1 | C6 | H73 | 179.9° | 180.0° |
| C1 | C2 | C8 | H74 | 139.7° | 20.0° |
| C1 | C2 | C3 | H71 | 179.1° | 179.6° |
| C4 | C5 | C7 | C6 | 176.4° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.1° |
| C4 | C5 | C7 | S35 | 133.2° | 131.5° |
| C4 | C5 | C6 | H73 | 178.7° | 180.0° |
| C5 | C4 | C3 | H71 | 179.7° | 179.7° |
| N33 | C34 | S35 | C7 | 0.7° | 0.3° |
| N33 | C34 | S35 | H98 | 180.0° | 179.8° |
| N9 | C10 | O12 | C11 | 177.9° | 180.0° |
| N9 | C10 | C11 | N16 | 156.3° | 180.0° |
| N9 | C10 | C11 | C13 | 88.1° | 62.2° |
| C10 | N9 | C8 | H74 | 18.2° | 35.0° |
| N9 | C10 | C11 | H76 | 31.6° | 58.9° |
| C7 | C5 | C6 | C1 | 175.2° | 180.0° |
| C5 | C7 | S35 | C34 | 178.6° | 179.9° |
| C7 | C5 | C4 | H72 | 5.0° | 0.0° |
| C7 | C5 | C6 | H73 | 4.8° | 0.0° |
| C5 | C6 | C1 | H73 | 180.0° | 179.9° |
| C6 | C5 | C7 | S35 | 50.3° | 48.5° |
| C6 | C5 | C4 | H72 | 178.5° | 180.0° |
| C5 | C6 | C1 | H70 | 179.9° | 180.0° |
| C7 | S35 | C34 | H98 | 179.3° | 179.9° |
| F31 | C30 | C28 | C29 | 106.2° | 107.5° |
| F31 | C30 | C28 | C26 | 144.9° | 145.1° |
| F31 | C30 | C29 | C26 | 139.4° | 145.0° |
| F31 | C30 | C26 | N22 | 2.4° | 24.3° |
| F31 | C30 | C26 | O27 | 177.8° | 155.7° |
| F31 | C30 | C28 | H94 | 144.5° | 0.1° |
| F31 | C30 | C28 | H95 | 3.1° | 145.0° |
| F31 | C30 | C29 | H96 | 145.0° | 145.1° |
| F31 | C30 | C29 | H97 | 3.6° | 0.1° |
| O19 | C18 | N16 | C11 | 0.4° | 4.0° |
| O19 | C18 | N16 | C20 | 179.1° | 180.0° |
| O19 | C18 | C20 | N22 | 37.3° | 40.9° |
| O19 | C18 | N16 | C15 | 176.9° | 176.0° |
| O19 | C18 | C20 | C21 | 86.3° | 79.2° |
| O19 | C18 | C20 | H83 | 154.2° | 160.8° |
| O12 | C10 | C11 | N16 | 25.6° | 0.0° |
| O12 | C10 | C11 | C13 | 90.0° | 117.8° |
| O12 | C10 | N9 | H75 | 173.8° | 180.0° |
| O12 | C10 | C11 | H76 | 150.3° | 121.1° |
| C10 | C11 | N16 | C13 | 118.2° | 119.4° |
| C10 | C11 | N16 | H76 | 124.3° | 121.1° |
| C10 | C11 | C13 | H76 | 119.8° | 121.0° |
| C10 | C11 | N16 | C18 | 65.3° | 59.5° |
| C10 | C11 | N16 | C15 | 116.9° | 120.5° |
| C10 | C11 | C13 | C14 | 143.1° | 97.2° |
| C10 | C11 | C13 | H77 | 23.8° | 21.2° |
| C10 | C11 | C13 | H78 | 97.6° | 144.4° |
| C11 | C10 | N9 | H75 | 8.2° | 0.0° |
| C30 | C28 | C29 | H94 | 109.3° | 107.5° |
| C30 | C28 | C29 | H95 | 109.3° | 107.5° |
| C28 | C30 | C29 | C26 | 114.9° | 107.5° |
| C28 | C30 | C26 | N22 | 143.3° | 170.0° |
| C28 | C30 | C26 | O27 | 36.5° | 10.0° |
| C30 | C28 | H94 | H95 | 145.1° | 145.6° |
| C30 | C28 | C29 | H96 | 109.3° | 107.5° |
| C30 | C28 | C29 | H97 | 109.3° | 107.5° |
| C29 | C28 | H94 | H95 | 145.1° | 145.8° |
| C28 | C29 | H96 | H97 | 145.0° | 145.6° |
| C29 | C30 | C26 | N22 | 142.8° | 121.3° |
| C29 | C30 | C26 | O27 | 37.3° | 58.7° |
| C30 | C29 | H96 | H97 | 145.1° | 145.8° |
| C30 | C26 | N22 | O27 | 179.8° | 180.0° |
| C30 | C26 | N22 | C20 | 176.1° | 180.0° |
| C26 | C30 | C28 | H94 | 0.4° | 145.0° |
| C26 | C30 | C28 | H95 | 141.8° | 0.1° |
| C30 | C26 | N22 | H84 | 3.9° | 0.0° |
| C26 | C30 | C29 | H96 | 5.6° | 0.1° |
| C26 | C30 | C29 | H97 | 135.8° | 145.1° |
| N16 | C11 | C13 | H76 | 118.1° | 119.6° |
| C11 | N16 | C18 | C15 | 177.3° | 180.0° |
| C11 | N16 | C18 | C20 | 179.5° | 176.0° |
| N16 | C11 | C13 | C14 | 21.0° | 22.2° |
| C11 | N16 | C15 | C14 | 22.8° | 24.1° |
| N16 | C11 | C13 | H77 | 98.3° | 140.6° |
| N16 | C11 | C13 | H78 | 140.2° | 96.2° |
| C11 | N16 | C15 | H81 | 141.8° | 143.0° |
| C11 | N16 | C15 | H80 | 96.1° | 94.8° |
| C13 | C11 | N16 | C18 | 176.5° | 178.9° |
| C13 | C11 | N16 | C15 | 1.3° | 1.1° |
| C11 | C13 | C14 | H77 | 119.2° | 118.4° |
| C11 | C13 | C14 | H78 | 119.3° | 118.5° |
| C11 | C13 | C14 | O17 | 84.1° | 153.6° |
| C11 | C13 | C14 | C15 | 34.8° | 35.5° |
| C11 | C13 | H77 | H78 | 122.2° | 123.3° |
| C11 | C13 | C14 | H79 | 152.7° | 82.6° |
| N16 | C18 | C20 | N22 | 141.7° | 139.1° |
| N16 | C18 | C20 | C21 | 94.6° | 100.9° |
| C18 | N16 | C15 | C14 | 154.6° | 155.8° |
| C18 | N16 | C15 | H81 | 35.7° | 37.0° |
| C18 | N16 | C15 | H80 | 86.4° | 85.2° |
| N16 | C18 | C20 | H83 | 24.9° | 19.1° |
| C18 | N16 | C11 | H76 | 59.0° | 61.6° |
| C18 | C20 | C21 | C23 | 67.0° | 61.0° |
| C18 | C20 | N22 | C26 | 120.1° | 155.0° |
| C18 | C20 | N22 | C21 | 125.4° | 120.1° |
| C18 | C20 | N22 | H83 | 116.2° | 120.0° |
| C20 | C18 | N16 | C15 | 2.1° | 4.1° |
| C18 | C20 | C21 | H83 | 119.6° | 120.0° |
| C18 | C20 | C21 | C25 | 53.7° | 59.0° |
| C18 | C20 | C21 | C24 | 172.8° | 179.0° |
| C18 | C20 | N22 | H84 | 59.9° | 25.0° |
| C23 | C21 | C20 | N22 | 54.2° | 59.1° |
| C23 | C21 | C20 | C25 | 120.7° | 120.0° |
| C23 | C21 | C20 | C24 | 120.2° | 120.0° |
| C23 | C21 | C25 | C24 | 118.3° | 120.0° |
| C23 | C21 | C20 | H83 | 173.5° | 179.0° |
| C23 | C21 | C24 | H89 | 180.0° | 60.0° |
| C23 | C21 | C24 | H90 | 60.0° | 60.0° |
| C23 | C21 | C24 | H88 | 60.0° | 180.0° |
| C21 | C23 | H86 | H87 | 120.0° | 120.0° |
| C21 | C23 | H86 | H85 | 120.0° | 120.0° |
| C21 | C23 | H87 | H85 | 120.0° | 120.0° |
| C23 | C21 | C25 | H93 | 180.0° | 179.8° |
| C23 | C21 | C25 | H91 | 60.0° | 59.8° |
| C23 | C21 | C25 | H92 | 60.0° | 60.1° |
| C26 | N22 | C20 | H84 | 180.0° | 180.0° |
| C26 | N22 | C20 | C21 | 114.5° | 85.0° |
| C26 | N22 | C20 | H83 | 3.9° | 35.0° |
| C20 | N22 | C26 | O27 | 4.1° | 0.0° |
| N22 | C20 | C21 | H83 | 119.2° | 119.9° |
| N22 | C20 | C21 | C25 | 174.9° | 179.1° |
| N22 | C20 | C21 | C24 | 66.0° | 60.9° |
| O27 | C26 | N22 | H84 | 175.9° | 180.0° |
| N16 | C15 | C14 | C13 | 34.9° | 37.0° |
| N16 | C15 | C14 | O17 | 82.5° | 155.1° |
| N16 | C15 | C14 | H81 | 119.0° | 118.8° |
| N16 | C15 | C14 | H80 | 118.9° | 119.0° |
| N16 | C15 | H81 | H80 | 123.1° | 122.3° |
| C15 | N16 | C11 | H76 | 118.8° | 118.5° |
| N16 | C15 | C14 | H79 | 152.8° | 81.1° |
| C13 | C14 | O17 | C15 | 113.8° | 112.2° |
| C13 | C14 | O17 | H79 | 122.4° | 123.9° |
| C13 | C14 | C15 | H79 | 117.9° | 118.1° |
| C14 | C13 | H77 | H78 | 122.2° | 123.2° |
| C13 | C14 | C15 | H81 | 153.9° | 155.8° |
| C13 | C14 | C15 | H80 | 84.0° | 81.9° |
| C14 | C13 | C11 | H76 | 97.1° | 141.8° |
| C13 | C14 | O17 | H82 | 180.0° | 180.0° |
| C20 | C21 | C25 | C24 | 119.7° | 120.0° |
| C20 | C21 | C24 | H89 | 58.5° | 60.0° |
| C20 | C21 | C24 | H90 | 61.5° | 180.0° |
| C20 | C21 | C24 | H88 | 178.5° | 60.0° |
| C21 | C20 | N22 | H84 | 65.5° | 95.1° |
| C20 | C21 | C23 | H86 | 180.0° | 60.0° |
| C20 | C21 | C23 | H87 | 60.0° | 179.9° |
| C20 | C21 | C23 | H85 | 60.0° | 60.0° |
| C20 | C21 | C25 | H93 | 57.9° | 60.2° |
| C20 | C21 | C25 | H91 | 177.9° | 179.8° |
| C20 | C21 | C25 | H92 | 62.1° | 59.8° |
| C25 | C21 | C20 | H83 | 65.9° | 61.0° |
| C25 | C21 | C24 | H89 | 61.9° | 180.0° |
| C25 | C21 | C24 | H90 | 178.1° | 60.0° |
| C25 | C21 | C24 | H88 | 58.1° | 60.0° |
| C25 | C21 | C23 | H86 | 58.4° | 60.0° |
| C25 | C21 | C23 | H87 | 178.4° | 60.0° |
| C25 | C21 | C23 | H85 | 61.7° | 180.0° |
| C21 | C25 | H93 | H91 | 120.0° | 120.0° |
| C21 | C25 | H93 | H92 | 120.0° | 120.0° |
| C21 | C25 | H91 | H92 | 120.0° | 119.9° |
| C24 | C21 | C20 | H83 | 53.3° | 59.0° |
| C21 | C24 | H89 | H90 | 120.0° | 120.0° |
| C21 | C24 | H89 | H88 | 120.0° | 120.0° |
| C21 | C24 | H90 | H88 | 120.0° | 120.0° |
| C24 | C21 | C23 | H86 | 59.6° | 180.0° |
| C24 | C21 | C23 | H87 | 60.5° | 60.0° |
| C24 | C21 | C23 | H85 | 179.6° | 60.0° |
| C24 | C21 | C25 | H93 | 61.8° | 59.8° |
| C24 | C21 | C25 | H91 | 58.2° | 60.2° |
| C24 | C21 | C25 | H92 | 178.2° | 179.9° |
| O17 | C14 | C15 | H79 | 124.7° | 123.8° |
| O17 | C14 | C13 | H77 | 156.7° | 88.1° |
| O17 | C14 | C13 | H78 | 35.2° | 35.1° |
| O17 | C14 | C15 | H81 | 36.5° | 86.1° |
| O17 | C14 | C15 | H80 | 158.5° | 36.1° |
| C15 | C14 | C13 | H77 | 84.4° | 153.9° |
| C15 | C14 | C13 | H78 | 154.1° | 83.0° |
| C14 | C15 | H81 | H80 | 123.0° | 122.3° |
| C15 | C14 | O17 | H82 | 66.3° | 67.8° |
| H72 | C4 | C3 | H71 | 0.4° | 0.1° |
| H73 | C6 | C1 | H70 | 0.1° | 0.1° |
| H74 | C8 | N9 | H75 | 161.8° | 145.0° |
| H74 | C8 | C39 | H107 | 78.2° | 175.1° |
| H74 | C8 | C39 | H106 | 163.0° | 65.0° |
| H77 | C13 | C11 | H76 | 143.6° | 99.8° |
| H77 | C13 | C14 | H79 | 33.5° | 35.8° |
| H78 | C13 | C11 | H76 | 22.1° | 23.4° |
| H78 | C13 | C14 | H79 | 88.1° | 158.9° |
| H81 | C15 | C14 | H79 | 88.3° | 37.7° |
| H80 | C15 | C14 | H79 | 33.8° | 160.0° |
| H83 | C20 | N22 | H84 | 176.1° | 145.0° |
| H89 | C24 | H90 | H88 | 120.0° | 120.1° |
| H94 | C28 | C29 | H96 | 0.0° | 145.0° |
| H94 | C28 | C29 | H97 | 141.4° | 0.1° |
| H95 | C28 | C29 | H96 | 141.4° | 0.1° |
| H95 | C28 | C29 | H97 | 0.0° | 145.0° |
| H79 | C14 | O17 | H82 | 57.6° | 56.1° |
| H86 | C23 | H87 | H85 | 120.0° | 120.0° |
| H93 | C25 | H91 | H92 | 120.0° | 120.0° |
| H99 | C36 | H100 | H101 | 120.0° | 120.0° |
| H102 | C37 | C38 | H104 | 72.3° | 60.0° |
| H102 | C37 | C38 | H105 | 169.1° | 180.0° |
| H102 | C37 | C39 | H107 | 76.3° | 60.0° |
| H102 | C37 | C39 | H106 | 165.0° | 180.0° |
| H103 | C37 | C38 | H104 | 168.4° | 180.0° |
| H103 | C37 | C38 | H105 | 49.8° | 60.0° |
| H103 | C37 | C39 | H107 | 43.1° | 180.0° |
| H103 | C37 | C39 | H106 | 75.7° | 60.0° |
| H109 | C41 | C42 | H112 | 61.8° | 59.3° |
| H109 | C41 | C42 | H111 | 57.7° | 60.8° |
| H110 | C41 | C42 | H112 | 58.2° | 179.2° |
| H110 | C41 | C42 | H111 | 177.6° | 59.1° |
| H112 | C42 | C43 | H113 | 55.8° | 177.8° |
| H111 | C42 | C43 | H113 | 175.2° | 57.7° |
| H113 | C43 | C44 | H115 | 56.5° | 177.8° |
| H113 | C43 | C44 | H114 | 175.8° | 57.7° |
| H115 | C44 | C45 | H117 | 60.8° | 179.2° |
| H115 | C44 | C45 | H116 | 59.2° | 59.2° |
| H114 | C44 | C45 | H117 | 58.5° | 59.2° |
| H114 | C44 | C45 | H116 | 178.5° | 60.8° |
| H119 | C50 | C51 | H120 | 5.1° | 0.3° |
| H121 | C60 | C61 | H122 | 4.3° | 0.0° |
| H122 | C61 | C62 | H123 | 2.5° | 0.1° |
| H124 | C63 | C66 | H125 | 140.9° | 145.6° |
| H124 | C63 | C66 | H126 | 19.5° | 23.0° |
| H124 | C63 | C69 | H131 | 39.0° | 0.0° |
| H124 | C63 | C69 | H132 | 161.2° | 121.4° |
| H125 | C66 | C67 | H127 | 11.2° | 37.5° |
| H125 | C66 | C67 | H128 | 109.8° | 161.0° |
| H126 | C66 | C67 | H127 | 132.6° | 85.1° |
| H126 | C66 | C67 | H128 | 11.6° | 38.4° |
| H127 | C67 | C68 | H129 | 32.6° | 37.6° |
| H127 | C67 | C68 | H130 | 154.2° | 84.9° |
| H128 | C67 | C68 | H129 | 88.4° | 161.0° |
| H128 | C67 | C68 | H130 | 33.2° | 38.5° |
| H129 | C68 | C69 | H131 | 80.8° | 145.7° |
| H129 | C68 | C69 | H132 | 41.4° | 24.2° |
| H130 | C68 | C69 | H131 | 40.9° | 23.1° |
| H130 | C68 | C69 | H132 | 163.1° | 98.4° |
