Y05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F39 | C37 | sing | 1.40Å | 1.34Å | |
| C43 | C41 | sing | 1.53Å | 1.51Å | |
| C43 | C44 | sing | 1.53Å | 1.48Å | |
| C41 | C44 | sing | 1.54Å | 1.58Å | |
| C41 | C40 | sing | 1.51Å | 1.52Å | |
| F38 | C37 | sing | 1.40Å | 1.37Å | |
| C37 | C36 | sing | 1.51Å | 1.48Å | |
| C44 | C46 | sing | 1.54Å | 1.55Å | |
| C40 | C36 | sing | 1.40Å | 1.37Å | Aromatic |
| C40 | C49 | doub | 1.35Å | 1.39Å | Aromatic |
| C36 | N35 | doub | 1.31Å | 1.31Å | Aromatic |
| F48 | C46 | sing | 1.40Å | 1.35Å | |
| C46 | C49 | sing | 1.51Å | 1.47Å | |
| C46 | F47 | sing | 1.40Å | 1.29Å | |
| C49 | N34 | sing | 1.35Å | 1.35Å | Aromatic |
| N35 | N34 | sing | 1.40Å | 1.40Å | Aromatic |
| N34 | C33 | sing | 1.46Å | 1.46Å | |
| F25 | C24 | sing | 1.35Å | 1.32Å | |
| C33 | C31 | sing | 1.51Å | 1.51Å | |
| C24 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | O32 | doub | 1.21Å | 1.26Å | |
| C31 | N30 | sing | 1.35Å | 1.39Å | |
| C27 | F28 | sing | 1.35Å | 1.36Å | |
| C27 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| O62 | S59 | doub | 1.42Å | 1.45Å | |
| N30 | C19 | sing | 1.46Å | 1.39Å | |
| C22 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.48Å | |
| O61 | S59 | doub | 1.42Å | 1.47Å | |
| S59 | N58 | sing | 1.66Å | 1.67Å | |
| S59 | C60 | sing | 1.81Å | 1.78Å | |
| C19 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| N58 | C57 | sing | 1.40Å | 1.41Å | |
| N63 | C57 | doub | 1.31Å | 1.31Å | Aromatic |
| N63 | N64 | sing | 1.40Å | 1.42Å | Aromatic |
| C57 | C56 | sing | 1.46Å | 1.42Å | Aromatic |
| C09 | C07 | sing | 1.53Å | 1.49Å | |
| C18 | N17 | doub | 1.30Å | 1.29Å | |
| C18 | N50 | sing | 1.36Å | 1.40Å | |
| N17 | C15 | sing | 1.36Å | 1.42Å | |
| C65 | N64 | sing | 1.47Å | 1.46Å | |
| N64 | C66 | sing | 1.37Å | 1.38Å | Aromatic |
| C56 | C66 | doub | 1.41Å | 1.39Å | Aromatic |
| C56 | C54 | sing | 1.40Å | 1.38Å | Aromatic |
| CL55 | C54 | sing | 1.74Å | 1.75Å | |
| C66 | C51 | sing | 1.40Å | 1.42Å | Aromatic |
| C54 | C53 | doub | 1.37Å | 1.36Å | Aromatic |
| C51 | N50 | sing | 1.40Å | 1.46Å | |
| C51 | C52 | doub | 1.38Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C06 | N05 | sing | 1.47Å | 1.42Å | |
| N50 | C67 | sing | 1.35Å | 1.38Å | |
| C53 | C52 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | O10 | sing | 1.43Å | 1.42Å | |
| O10 | C02 | sing | 1.43Å | 1.35Å | |
| C67 | C14 | sing | 1.47Å | 1.46Å | |
| C67 | O68 | doub | 1.22Å | 1.19Å | |
| N05 | C11 | sing | 1.39Å | 1.45Å | |
| N05 | C04 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.35Å | Aromatic |
| C02 | C04 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.37Å | 1.41Å | Aromatic |
| C13 | H80 | sing | 1.08Å | 1.08Å | |
| C21 | H83 | sing | 1.09Å | 1.10Å | |
| C21 | H82 | sing | 1.09Å | 1.10Å | |
| C26 | H85 | sing | 1.08Å | 1.08Å | |
| C01 | H71 | sing | 1.09Å | 1.10Å | |
| C01 | H70 | sing | 1.09Å | 1.10Å | |
| C01 | H69 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H72 | sing | 1.09Å | 1.10Å | |
| C04 | H73 | sing | 1.09Å | 1.10Å | |
| C06 | H74 | sing | 1.09Å | 1.10Å | |
| C06 | H75 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.09Å | 1.10Å | |
| C09 | H77 | sing | 1.09Å | 1.10Å | |
| C09 | H78 | sing | 1.09Å | 1.10Å | |
| C09 | H76 | sing | 1.09Å | 1.10Å | |
| C12 | H79 | sing | 1.08Å | 1.08Å | |
| C16 | H81 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H84 | sing | 1.08Å | 1.08Å | |
| C29 | H86 | sing | 1.08Å | 1.08Å | |
| C33 | H89 | sing | 1.09Å | 1.10Å | |
| C33 | H88 | sing | 1.09Å | 1.10Å | |
| C37 | H90 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H92 | sing | 1.09Å | 1.10Å | |
| C43 | H91 | sing | 1.09Å | 1.10Å | |
| C44 | H45 | sing | 1.09Å | 1.10Å | |
| C52 | H93 | sing | 1.08Å | 1.08Å | |
| C53 | H94 | sing | 1.08Å | 1.08Å | |
| C60 | H96 | sing | 1.09Å | 1.10Å | |
| C60 | H97 | sing | 1.09Å | 1.10Å | |
| C60 | H98 | sing | 1.09Å | 1.10Å | |
| C65 | H101 | sing | 1.09Å | 1.10Å | |
| C65 | H99 | sing | 1.09Å | 1.10Å | |
| C65 | H100 | sing | 1.09Å | 1.10Å | |
| N30 | H87 | sing | 0.97Å | 1.00Å | |
| N58 | H95 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F39 | C37 | F38 | 90.0° | 109.5° |
| F39 | C37 | C36 | 112.1° | 109.5° |
| F39 | C37 | H90 | 115.5° | 109.5° |
| C41 | C43 | C44 | 63.9° | 60.3° |
| C43 | C41 | C44 | 57.1° | 59.9° |
| C43 | C41 | C40 | 116.3° | 119.0° |
| C43 | C41 | H42 | 121.1° | 119.5° |
| C41 | C43 | H92 | 119.3° | 117.4° |
| C41 | C43 | H91 | 119.4° | 117.5° |
| C43 | C44 | C41 | 59.0° | 59.8° |
| C43 | C44 | C46 | 121.0° | 118.5° |
| C44 | C43 | H92 | 119.3° | 117.5° |
| C44 | C43 | H91 | 119.3° | 117.5° |
| C43 | C44 | H45 | 118.5° | 119.5° |
| C44 | C41 | C40 | 102.5° | 106.8° |
| C41 | C44 | C46 | 110.0° | 104.5° |
| C44 | C41 | H42 | 119.5° | 120.9° |
| C41 | C44 | H45 | 116.5° | 121.7° |
| C41 | C40 | C36 | 144.7° | 141.2° |
| C41 | C40 | C49 | 109.3° | 110.9° |
| C40 | C41 | H42 | 120.8° | 117.1° |
| F38 | C37 | C36 | 109.1° | 109.5° |
| F38 | C37 | H90 | 115.0° | 109.5° |
| C37 | C36 | C40 | 128.8° | 125.9° |
| C37 | C36 | N35 | 118.3° | 125.9° |
| C36 | C37 | H90 | 113.0° | 109.4° |
| C44 | C46 | F48 | 112.2° | 109.9° |
| C44 | C46 | C49 | 101.2° | 106.7° |
| C44 | C46 | F47 | 110.8° | 110.0° |
| C46 | C44 | H45 | 117.1° | 118.1° |
| C36 | C40 | C49 | 106.1° | 107.9° |
| C40 | C36 | N35 | 112.9° | 108.2° |
| C40 | C49 | C46 | 116.9° | 111.0° |
| C40 | C49 | N34 | 105.7° | 107.8° |
| C36 | N35 | N34 | 104.2° | 108.2° |
| F48 | C46 | C49 | 111.4° | 110.0° |
| F48 | C46 | F47 | 108.9° | 110.0° |
| C49 | C46 | F47 | 112.2° | 110.0° |
| C46 | C49 | N34 | 137.3° | 141.2° |
| C49 | N34 | N35 | 111.1° | 107.9° |
| C49 | N34 | C33 | 129.1° | 126.0° |
| N35 | N34 | C33 | 119.8° | 126.0° |
| N34 | C33 | C31 | 108.7° | 109.5° |
| N34 | C33 | H89 | 109.7° | 109.5° |
| N34 | C33 | H88 | 109.7° | 109.5° |
| F25 | C24 | C26 | 120.1° | 120.0° |
| F25 | C24 | C23 | 121.0° | 120.0° |
| C33 | C31 | O32 | 124.6° | 120.0° |
| C33 | C31 | N30 | 116.6° | 120.0° |
| C31 | C33 | H89 | 109.7° | 109.4° |
| C31 | C33 | H88 | 109.7° | 109.5° |
| C26 | C24 | C23 | 118.9° | 119.9° |
| C24 | C26 | C27 | 121.7° | 120.0° |
| C24 | C26 | H85 | 119.1° | 120.0° |
| C24 | C23 | C22 | 117.7° | 120.1° |
| C24 | C23 | H84 | 121.1° | 120.0° |
| C26 | C27 | F28 | 119.0° | 120.0° |
| C26 | C27 | C29 | 121.2° | 120.0° |
| C27 | C26 | H85 | 119.1° | 120.0° |
| C23 | C22 | C29 | 122.8° | 120.0° |
| C23 | C22 | C21 | 120.9° | 120.0° |
| C22 | C23 | H84 | 121.2° | 119.9° |
| O32 | C31 | N30 | 118.7° | 119.9° |
| C31 | N30 | C19 | 124.4° | 120.0° |
| C31 | N30 | H87 | 117.8° | 120.0° |
| F28 | C27 | C29 | 119.8° | 120.0° |
| C27 | C29 | C22 | 117.7° | 120.0° |
| C27 | C29 | H86 | 121.1° | 120.0° |
| O62 | S59 | O61 | 118.8° | 121.1° |
| O62 | S59 | N58 | 117.1° | 104.3° |
| O62 | S59 | C60 | 104.7° | 110.6° |
| N30 | C19 | C21 | 111.1° | 109.5° |
| N30 | C19 | C18 | 110.7° | 109.5° |
| N30 | C19 | H20 | 110.5° | 109.5° |
| C19 | N30 | H87 | 117.8° | 120.0° |
| C29 | C22 | C21 | 116.3° | 120.0° |
| C22 | C29 | H86 | 121.2° | 120.0° |
| C22 | C21 | C19 | 112.7° | 109.5° |
| C22 | C21 | H83 | 108.6° | 109.4° |
| C22 | C21 | H82 | 108.7° | 109.5° |
| O61 | S59 | N58 | 102.0° | 104.2° |
| O61 | S59 | C60 | 108.9° | 110.5° |
| N58 | S59 | C60 | 104.5° | 104.4° |
| S59 | N58 | C57 | 116.5° | 120.0° |
| S59 | N58 | H95 | 107.7° | 120.0° |
| S59 | C60 | H96 | 109.5° | 109.5° |
| S59 | C60 | H97 | 109.4° | 109.5° |
| S59 | C60 | H98 | 109.5° | 109.5° |
| C21 | C19 | C18 | 107.1° | 109.5° |
| C19 | C21 | H83 | 108.7° | 109.5° |
| C19 | C21 | H82 | 108.7° | 109.5° |
| C21 | C19 | H20 | 108.4° | 109.5° |
| C19 | C18 | N17 | 119.1° | 118.3° |
| C19 | C18 | N50 | 120.5° | 118.4° |
| C18 | C19 | H20 | 108.9° | 109.5° |
| N58 | C57 | N63 | 125.2° | 126.2° |
| N58 | C57 | C56 | 120.5° | 126.2° |
| C57 | N58 | H95 | 107.7° | 120.0° |
| C57 | N63 | N64 | 102.7° | 110.0° |
| N63 | C57 | C56 | 114.2° | 107.6° |
| N63 | N64 | C65 | 120.0° | 125.4° |
| N63 | N64 | C66 | 112.6° | 109.2° |
| C57 | C56 | C66 | 105.1° | 106.4° |
| C57 | C56 | C54 | 135.9° | 133.8° |
| C09 | C07 | C06 | 114.9° | 109.5° |
| C09 | C07 | O10 | 105.6° | 109.5° |
| C09 | C07 | H08 | 109.6° | 109.6° |
| C07 | C09 | H77 | 109.5° | 109.5° |
| C07 | C09 | H78 | 109.5° | 109.5° |
| C07 | C09 | H76 | 109.5° | 109.4° |
| N17 | C18 | N50 | 120.3° | 123.3° |
| C18 | N17 | C15 | 121.6° | 121.5° |
| C18 | N50 | C51 | 120.1° | 119.6° |
| C18 | N50 | C67 | 122.2° | 120.6° |
| N17 | C15 | C16 | 120.2° | 121.6° |
| N17 | C15 | C14 | 120.2° | 119.0° |
| C65 | N64 | C66 | 127.3° | 125.4° |
| N64 | C65 | H101 | 109.5° | 109.5° |
| N64 | C65 | H99 | 109.5° | 109.5° |
| N64 | C65 | H100 | 109.4° | 109.5° |
| N64 | C66 | C56 | 105.3° | 106.8° |
| N64 | C66 | C51 | 134.6° | 133.8° |
| C66 | C56 | C54 | 119.0° | 119.8° |
| C56 | C66 | C51 | 120.0° | 119.4° |
| C56 | C54 | CL55 | 122.8° | 120.1° |
| C56 | C54 | C53 | 122.0° | 119.9° |
| CL55 | C54 | C53 | 114.7° | 120.0° |
| C66 | C51 | N50 | 115.3° | 120.2° |
| C66 | C51 | C52 | 118.6° | 119.7° |
| C54 | C53 | C52 | 118.6° | 120.7° |
| C54 | C53 | H94 | 120.7° | 119.6° |
| N50 | C51 | C52 | 126.0° | 120.1° |
| C51 | N50 | C67 | 117.6° | 119.7° |
| C51 | C52 | C53 | 121.6° | 120.6° |
| C51 | C52 | H93 | 119.2° | 119.7° |
| C07 | C06 | N05 | 114.1° | 109.2° |
| C06 | C07 | O10 | 107.0° | 109.3° |
| C07 | C06 | H74 | 108.3° | 109.5° |
| C07 | C06 | H75 | 108.3° | 109.5° |
| C06 | C07 | H08 | 109.0° | 109.5° |
| C06 | N05 | C11 | 120.1° | 111.0° |
| C06 | N05 | C04 | 115.7° | 110.8° |
| N05 | C06 | H74 | 108.3° | 109.5° |
| N05 | C06 | H75 | 108.3° | 109.5° |
| N50 | C67 | C14 | 117.2° | 117.5° |
| N50 | C67 | O68 | 120.0° | 121.3° |
| C53 | C52 | H93 | 119.2° | 119.7° |
| C52 | C53 | H94 | 120.7° | 119.7° |
| C16 | C15 | C14 | 119.4° | 119.4° |
| C15 | C16 | C11 | 120.9° | 119.4° |
| C15 | C16 | H81 | 119.5° | 120.3° |
| C15 | C14 | C67 | 118.2° | 118.0° |
| C15 | C14 | C13 | 119.8° | 120.2° |
| C16 | C11 | N05 | 118.7° | 119.7° |
| C16 | C11 | C12 | 119.2° | 120.7° |
| C11 | C16 | H81 | 119.6° | 120.3° |
| C07 | O10 | C02 | 108.9° | 113.7° |
| O10 | C07 | H08 | 110.6° | 109.5° |
| O10 | C02 | C04 | 115.8° | 109.3° |
| O10 | C02 | C01 | 105.7° | 109.5° |
| O10 | C02 | H03 | 111.7° | 109.5° |
| C14 | C67 | O68 | 122.7° | 121.3° |
| C67 | C14 | C13 | 121.9° | 121.8° |
| C11 | N05 | C04 | 115.5° | 111.0° |
| N05 | C11 | C12 | 122.1° | 119.7° |
| N05 | C04 | C02 | 109.2° | 109.3° |
| N05 | C04 | H72 | 109.5° | 109.5° |
| N05 | C04 | H73 | 109.5° | 109.6° |
| C14 | C13 | C12 | 119.3° | 119.7° |
| C14 | C13 | H80 | 120.4° | 120.2° |
| C11 | C12 | C13 | 121.4° | 120.6° |
| C11 | C12 | H79 | 119.3° | 119.7° |
| C04 | C02 | C01 | 105.3° | 109.5° |
| C04 | C02 | H03 | 109.0° | 109.5° |
| C02 | C04 | H72 | 109.5° | 109.5° |
| C02 | C04 | H73 | 109.5° | 109.5° |
| C02 | C01 | H71 | 109.5° | 109.5° |
| C02 | C01 | H70 | 109.5° | 109.5° |
| C02 | C01 | H69 | 109.4° | 109.5° |
| C01 | C02 | H03 | 109.0° | 109.5° |
| C12 | C13 | H80 | 120.3° | 120.1° |
| C13 | C12 | H79 | 119.3° | 119.6° |
| H83 | C21 | H82 | 109.5° | 109.5° |
| H71 | C01 | H70 | 109.5° | 109.4° |
| H71 | C01 | H69 | 109.5° | 109.4° |
| H70 | C01 | H69 | 109.5° | 109.4° |
| H72 | C04 | H73 | 109.5° | 109.4° |
| H74 | C06 | H75 | 109.5° | 109.5° |
| H77 | C09 | H78 | 109.4° | 109.5° |
| H77 | C09 | H76 | 109.5° | 109.5° |
| H78 | C09 | H76 | 109.5° | 109.5° |
| H89 | C33 | H88 | 109.4° | 109.4° |
| H92 | C43 | H91 | 109.5° | 115.5° |
| H96 | C60 | H97 | 109.5° | 109.4° |
| H96 | C60 | H98 | 109.5° | 109.5° |
| H97 | C60 | H98 | 109.5° | 109.5° |
| H101 | C65 | H99 | 109.5° | 109.5° |
| H101 | C65 | H100 | 109.5° | 109.5° |
| H99 | C65 | H100 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F39 | C37 | F38 | C36 | 113.4° | 120.0° |
| F39 | C37 | F38 | H90 | 118.4° | 120.0° |
| F39 | C37 | C36 | H90 | 132.6° | 120.0° |
| F39 | C37 | C36 | C40 | 48.0° | 60.2° |
| F39 | C37 | C36 | N35 | 131.1° | 120.0° |
| C41 | C43 | C44 | H92 | 110.5° | 107.5° |
| C41 | C43 | C44 | H91 | 110.5° | 107.6° |
| C43 | C41 | C44 | C40 | 113.4° | 114.2° |
| C43 | C41 | C44 | H42 | 109.9° | 108.4° |
| C43 | C41 | C40 | H42 | 164.8° | 156.3° |
| C41 | C43 | C44 | C46 | 96.0° | 90.8° |
| C43 | C41 | C40 | C36 | 118.7° | 115.1° |
| C43 | C41 | C40 | C49 | 60.5° | 64.9° |
| C41 | C43 | H92 | H91 | 142.6° | 145.6° |
| C41 | C43 | C44 | H45 | 105.4° | 111.7° |
| C43 | C44 | C46 | H45 | 158.8° | 157.8° |
| C43 | C44 | C46 | F48 | 54.8° | 56.6° |
| C43 | C44 | C46 | C49 | 64.1° | 62.7° |
| C43 | C44 | C46 | F47 | 176.7° | 178.0° |
| C44 | C43 | H92 | H91 | 142.6° | 145.5° |
| C44 | C41 | C40 | H42 | 136.0° | 139.2° |
| C41 | C44 | C46 | H45 | 136.1° | 138.9° |
| C44 | C41 | C40 | C36 | 177.9° | 179.5° |
| C44 | C41 | C40 | C49 | 1.2° | 0.4° |
| C41 | C44 | C46 | F48 | 119.9° | 119.9° |
| C41 | C44 | C46 | C49 | 1.0° | 0.6° |
| C41 | C44 | C46 | F47 | 118.1° | 118.8° |
| C41 | C40 | C36 | C37 | 0.7° | 0.2° |
| C40 | C41 | C44 | C46 | 1.4° | 0.6° |
| C41 | C40 | C36 | C49 | 179.2° | 179.9° |
| C41 | C40 | C36 | N35 | 179.7° | 179.9° |
| C41 | C40 | C49 | C46 | 0.7° | 0.0° |
| C41 | C40 | C49 | N34 | 178.9° | 179.9° |
| C40 | C41 | C43 | H92 | 161.3° | 159.0° |
| C40 | C41 | C43 | H91 | 22.4° | 14.1° |
| C40 | C41 | C44 | H45 | 137.7° | 137.7° |
| F38 | C37 | C36 | H90 | 129.3° | 120.0° |
| F38 | C37 | C36 | C40 | 146.0° | 59.8° |
| F38 | C37 | C36 | N35 | 33.0° | 120.0° |
| C37 | C36 | C40 | N35 | 179.1° | 179.8° |
| C37 | C36 | C40 | C49 | 178.5° | 179.7° |
| C37 | C36 | N35 | N34 | 177.7° | 179.8° |
| C44 | C46 | C49 | C40 | 0.3° | 0.4° |
| C44 | C46 | F48 | C49 | 112.7° | 117.3° |
| C44 | C46 | F48 | F47 | 123.1° | 121.3° |
| C44 | C46 | C49 | F47 | 118.2° | 119.4° |
| C44 | C46 | C49 | N34 | 177.2° | 179.7° |
| C46 | C44 | C41 | H42 | 135.3° | 136.7° |
| C46 | C44 | C43 | H92 | 153.5° | 161.7° |
| C46 | C44 | C43 | H91 | 14.5° | 16.8° |
| C36 | C40 | C49 | C46 | 178.8° | 179.9° |
| C36 | C40 | C49 | N34 | 0.6° | 0.1° |
| C40 | C36 | N35 | N34 | 1.4° | 0.1° |
| C40 | C36 | C37 | H90 | 84.7° | 179.8° |
| C36 | C40 | C41 | H42 | 46.1° | 41.3° |
| C49 | C40 | C36 | N35 | 0.6° | 0.1° |
| C40 | C49 | C46 | F48 | 119.7° | 119.6° |
| C40 | C49 | C46 | N34 | 177.5° | 179.9° |
| C40 | C49 | C46 | F47 | 117.9° | 119.0° |
| C40 | C49 | N34 | N35 | 1.5° | 0.1° |
| C40 | C49 | N34 | C33 | 179.5° | 179.9° |
| C49 | C40 | C41 | H42 | 134.7° | 138.8° |
| C36 | N35 | N34 | C49 | 1.8° | 0.0° |
| C36 | N35 | N34 | C33 | 180.0° | 180.0° |
| N35 | C36 | C37 | H90 | 96.3° | 0.0° |
| F48 | C46 | C49 | F47 | 122.4° | 121.4° |
| F48 | C46 | C49 | N34 | 57.8° | 60.5° |
| F48 | C46 | C44 | H45 | 104.1° | 101.2° |
| C46 | C49 | N34 | N35 | 179.2° | 180.0° |
| C46 | C49 | N34 | C33 | 2.9° | 0.0° |
| C49 | C46 | C44 | H45 | 137.1° | 139.5° |
| F47 | C46 | C49 | N34 | 64.6° | 60.9° |
| F47 | C46 | C44 | H45 | 17.9° | 20.2° |
| C49 | N34 | N35 | C33 | 178.2° | 180.0° |
| C49 | N34 | C33 | C31 | 68.9° | 89.9° |
| C49 | N34 | C33 | H89 | 51.0° | 30.0° |
| C49 | N34 | C33 | H88 | 171.2° | 150.0° |
| N35 | N34 | C33 | C31 | 108.9° | 90.0° |
| N35 | N34 | C33 | H89 | 131.2° | 150.0° |
| N35 | N34 | C33 | H88 | 11.0° | 30.0° |
| N34 | C33 | C31 | H89 | 119.9° | 120.0° |
| N34 | C33 | C31 | H88 | 119.9° | 120.1° |
| N34 | C33 | C31 | O32 | 34.0° | 0.0° |
| N34 | C33 | C31 | N30 | 150.0° | 180.0° |
| N34 | C33 | H89 | H88 | 120.3° | 120.0° |
| F25 | C24 | C26 | C23 | 178.6° | 179.7° |
| F25 | C24 | C26 | C27 | 178.7° | 180.0° |
| F25 | C24 | C23 | C22 | 178.4° | 179.7° |
| F25 | C24 | C26 | H85 | 1.3° | 0.3° |
| F25 | C24 | C23 | H84 | 1.6° | 0.3° |
| C33 | C31 | O32 | N30 | 175.9° | 180.0° |
| C33 | C31 | N30 | C19 | 177.1° | 180.0° |
| C31 | C33 | H89 | H88 | 120.4° | 120.0° |
| C33 | C31 | N30 | H87 | 2.9° | 0.0° |
| C24 | C26 | C27 | H85 | 180.0° | 179.7° |
| C26 | C24 | C23 | C22 | 3.0° | 0.0° |
| C24 | C26 | C27 | F28 | 178.9° | 180.0° |
| C24 | C26 | C27 | C29 | 0.0° | 0.6° |
| C26 | C24 | C23 | H84 | 177.0° | 180.0° |
| C23 | C24 | C26 | C27 | 2.7° | 0.3° |
| C24 | C23 | C22 | H84 | 180.0° | 180.0° |
| C24 | C23 | C22 | C29 | 0.9° | 0.0° |
| C24 | C23 | C22 | C21 | 177.0° | 179.8° |
| C23 | C24 | C26 | H85 | 177.3° | 180.0° |
| C26 | C27 | F28 | C29 | 178.9° | 179.4° |
| C26 | C27 | C29 | C22 | 2.2° | 0.5° |
| C26 | C27 | C29 | H86 | 177.9° | 179.4° |
| C23 | C22 | C29 | C27 | 1.7° | 0.2° |
| C23 | C22 | C29 | C21 | 178.0° | 179.8° |
| C23 | C22 | C21 | C19 | 90.9° | 89.7° |
| C23 | C22 | C21 | H83 | 148.6° | 30.3° |
| C23 | C22 | C21 | H82 | 29.6° | 150.2° |
| C23 | C22 | C29 | H86 | 178.3° | 179.7° |
| O32 | C31 | N30 | C19 | 6.7° | 0.0° |
| O32 | C31 | C33 | H89 | 153.9° | 120.0° |
| O32 | C31 | C33 | H88 | 85.9° | 120.1° |
| O32 | C31 | N30 | H87 | 173.3° | 180.0° |
| C31 | N30 | C19 | H87 | 180.0° | 180.0° |
| C31 | N30 | C19 | C21 | 137.3° | 85.0° |
| C31 | N30 | C19 | C18 | 103.8° | 155.0° |
| C31 | N30 | C19 | H20 | 16.9° | 35.0° |
| N30 | C31 | C33 | H89 | 30.1° | 60.0° |
| N30 | C31 | C33 | H88 | 90.1° | 59.9° |
| F28 | C27 | C29 | C22 | 178.9° | 180.0° |
| F28 | C27 | C26 | H85 | 1.1° | 0.3° |
| F28 | C27 | C29 | H86 | 1.1° | 0.0° |
| C27 | C29 | C22 | H86 | 180.0° | 180.0° |
| C27 | C29 | C22 | C21 | 179.7° | 180.0° |
| C29 | C27 | C26 | H85 | 180.0° | 179.7° |
| O62 | S59 | O61 | N58 | 130.4° | 116.8° |
| O62 | S59 | O61 | C60 | 119.6° | 131.6° |
| O62 | S59 | N58 | C60 | 115.2° | 116.1° |
| O62 | S59 | N58 | C57 | 42.2° | 178.9° |
| O62 | S59 | C60 | H96 | 180.0° | 171.6° |
| O62 | S59 | C60 | H97 | 60.0° | 51.6° |
| O62 | S59 | C60 | H98 | 60.0° | 68.4° |
| O62 | S59 | N58 | H95 | 163.2° | 1.1° |
| N30 | C19 | C21 | C22 | 64.7° | 65.0° |
| N30 | C19 | C21 | C18 | 121.0° | 120.1° |
| N30 | C19 | C21 | H20 | 121.7° | 120.0° |
| N30 | C19 | C18 | H20 | 121.7° | 120.0° |
| N30 | C19 | C18 | N17 | 36.1° | 35.0° |
| N30 | C19 | C18 | N50 | 145.2° | 144.3° |
| N30 | C19 | C21 | H83 | 174.8° | 175.0° |
| N30 | C19 | C21 | H82 | 55.8° | 55.0° |
| C29 | C22 | C21 | C19 | 87.1° | 90.0° |
| C29 | C22 | C21 | H83 | 33.4° | 150.0° |
| C29 | C22 | C21 | H82 | 152.4° | 30.0° |
| C29 | C22 | C23 | H84 | 179.1° | 180.0° |
| C22 | C21 | C19 | H83 | 120.5° | 120.0° |
| C22 | C21 | C19 | H82 | 120.5° | 120.0° |
| C22 | C21 | C19 | C18 | 174.2° | 175.0° |
| C22 | C21 | H83 | H82 | 118.5° | 120.0° |
| C22 | C21 | C19 | H20 | 56.9° | 55.0° |
| C21 | C22 | C23 | H84 | 3.0° | 0.2° |
| C21 | C22 | C29 | H86 | 0.3° | 0.1° |
| O61 | S59 | N58 | C60 | 113.4° | 116.0° |
| O61 | S59 | N58 | C57 | 173.6° | 51.1° |
| O61 | S59 | C60 | H96 | 52.0° | 51.6° |
| O61 | S59 | C60 | H97 | 172.0° | 171.6° |
| O61 | S59 | C60 | H98 | 68.0° | 68.4° |
| O61 | S59 | N58 | H95 | 65.4° | 129.0° |
| S59 | N58 | C57 | H95 | 121.0° | 180.0° |
| S59 | N58 | C57 | N63 | 16.8° | 0.0° |
| S59 | N58 | C57 | C56 | 165.2° | 180.0° |
| N58 | S59 | C60 | H96 | 56.4° | 59.9° |
| N58 | S59 | C60 | H97 | 63.6° | 60.0° |
| N58 | S59 | C60 | H98 | 176.4° | 180.0° |
| C60 | S59 | N58 | C57 | 73.0° | 65.0° |
| S59 | C60 | H96 | H97 | 120.0° | 120.0° |
| S59 | C60 | H96 | H98 | 120.0° | 120.1° |
| S59 | C60 | H97 | H98 | 120.0° | 120.0° |
| C60 | S59 | N58 | H95 | 48.0° | 115.0° |
| C21 | C19 | C18 | H20 | 117.0° | 120.0° |
| C21 | C19 | C18 | N17 | 85.2° | 85.0° |
| C21 | C19 | C18 | N50 | 93.5° | 95.7° |
| C19 | C21 | H83 | H82 | 118.5° | 120.0° |
| C21 | C19 | N30 | H87 | 42.7° | 95.0° |
| C19 | C18 | N17 | N50 | 178.7° | 179.3° |
| C19 | C18 | N17 | C15 | 175.3° | 180.0° |
| C19 | C18 | N50 | C51 | 2.7° | 0.4° |
| C19 | C18 | N50 | C67 | 176.2° | 179.6° |
| C18 | C19 | C21 | H83 | 53.8° | 55.0° |
| C18 | C19 | C21 | H82 | 65.3° | 65.0° |
| C18 | C19 | N30 | H87 | 76.2° | 25.0° |
| N58 | C57 | N63 | C56 | 178.1° | 180.0° |
| N58 | C57 | N63 | N64 | 178.0° | 179.5° |
| N58 | C57 | C56 | C66 | 176.7° | 180.0° |
| N58 | C57 | C56 | C54 | 0.8° | 0.6° |
| C57 | N63 | N64 | C65 | 178.9° | 180.0° |
| C57 | N63 | N64 | C66 | 1.4° | 0.9° |
| N63 | C57 | C56 | C66 | 1.5° | 0.0° |
| N63 | C57 | C56 | C54 | 179.0° | 179.4° |
| N63 | C57 | N58 | H95 | 104.2° | 180.0° |
| N64 | N63 | C57 | C56 | 0.1° | 0.5° |
| N63 | N64 | C65 | C66 | 177.1° | 178.9° |
| N63 | N64 | C66 | C56 | 2.3° | 0.9° |
| N63 | N64 | C66 | C51 | 179.7° | 179.8° |
| N63 | N64 | C65 | H101 | 0.0° | 90.0° |
| N63 | N64 | C65 | H99 | 120.0° | 150.0° |
| N63 | N64 | C65 | H100 | 120.0° | 30.0° |
| C57 | C56 | C66 | N64 | 2.2° | 0.6° |
| C57 | C56 | C66 | C54 | 178.0° | 179.5° |
| C57 | C56 | C54 | CL55 | 6.4° | 0.4° |
| C57 | C56 | C66 | C51 | 179.5° | 180.0° |
| C57 | C56 | C54 | C53 | 178.5° | 179.5° |
| C56 | C57 | N58 | H95 | 73.7° | 0.0° |
| C09 | C07 | C06 | O10 | 116.9° | 119.9° |
| C09 | C07 | C06 | H08 | 123.5° | 120.2° |
| C09 | C07 | C06 | N05 | 172.5° | 176.7° |
| C09 | C07 | O10 | H08 | 118.5° | 120.1° |
| C09 | C07 | O10 | C02 | 172.8° | 178.6° |
| C09 | C07 | C06 | H74 | 51.8° | 56.8° |
| C09 | C07 | C06 | H75 | 66.8° | 63.3° |
| C07 | C09 | H77 | H78 | 120.0° | 120.0° |
| C07 | C09 | H77 | H76 | 120.0° | 120.0° |
| C07 | C09 | H78 | H76 | 120.0° | 120.0° |
| N17 | C18 | N50 | C51 | 178.6° | 179.6° |
| N17 | C18 | N50 | C67 | 2.5° | 0.4° |
| C18 | N17 | C15 | C16 | 178.9° | 179.7° |
| C18 | N17 | C15 | C14 | 4.0° | 0.7° |
| N17 | C18 | C19 | H20 | 157.8° | 155.0° |
| N50 | C18 | N17 | C15 | 3.4° | 0.7° |
| C18 | N50 | C51 | C66 | 89.5° | 90.3° |
| C18 | N50 | C51 | C67 | 178.9° | 180.0° |
| C18 | N50 | C51 | C52 | 86.4° | 90.1° |
| C18 | N50 | C67 | C14 | 2.0° | 0.0° |
| C18 | N50 | C67 | O68 | 175.7° | 180.0° |
| N50 | C18 | C19 | H20 | 23.5° | 24.3° |
| N17 | C15 | C16 | C14 | 175.0° | 179.6° |
| N17 | C15 | C16 | C11 | 177.7° | 180.0° |
| N17 | C15 | C14 | C67 | 3.5° | 0.3° |
| N17 | C15 | C14 | C13 | 178.0° | 179.7° |
| N17 | C15 | C16 | H81 | 2.3° | 0.4° |
| C65 | N64 | C66 | C56 | 179.6° | 179.9° |
| C65 | N64 | C66 | C51 | 2.5° | 0.8° |
| N64 | C65 | H101 | H99 | 120.0° | 120.0° |
| N64 | C65 | H101 | H100 | 120.0° | 120.0° |
| N64 | C65 | H99 | H100 | 120.0° | 120.0° |
| N64 | C66 | C56 | C51 | 178.3° | 179.4° |
| N64 | C66 | C56 | C54 | 179.8° | 180.0° |
| N64 | C66 | C51 | N50 | 1.4° | 0.5° |
| N64 | C66 | C51 | C52 | 177.6° | 179.8° |
| C66 | N64 | C65 | H101 | 177.1° | 88.9° |
| C66 | N64 | C65 | H99 | 57.1° | 31.1° |
| C66 | N64 | C65 | H100 | 62.9° | 151.1° |
| C66 | C56 | C54 | CL55 | 176.4° | 179.7° |
| C66 | C56 | C54 | C53 | 4.3° | 0.2° |
| C56 | C66 | C51 | N50 | 176.4° | 179.8° |
| C56 | C66 | C51 | C52 | 0.2° | 0.6° |
| C56 | C54 | CL55 | C53 | 172.6° | 180.0° |
| C54 | C56 | C66 | C51 | 1.5° | 0.5° |
| C56 | C54 | C53 | C52 | 5.2° | 0.0° |
| C56 | C54 | C53 | H94 | 174.8° | 180.0° |
| CL55 | C54 | C53 | C52 | 177.9° | 180.0° |
| CL55 | C54 | C53 | H94 | 2.1° | 0.1° |
| C66 | C51 | N50 | C52 | 175.9° | 179.7° |
| C66 | C51 | N50 | C67 | 91.5° | 89.7° |
| C66 | C51 | C52 | C53 | 0.8° | 0.3° |
| C66 | C51 | C52 | H93 | 179.2° | 179.8° |
| C54 | C53 | C52 | C51 | 3.4° | 0.0° |
| C54 | C53 | C52 | H94 | 180.0° | 180.0° |
| C54 | C53 | C52 | H93 | 176.6° | 179.9° |
| N50 | C51 | C52 | C53 | 175.0° | 180.0° |
| C51 | N50 | C67 | C14 | 179.1° | 180.0° |
| C51 | N50 | C67 | O68 | 3.2° | 0.0° |
| N50 | C51 | C52 | H93 | 5.0° | 0.1° |
| C52 | C51 | N50 | C67 | 92.6° | 90.0° |
| C51 | C52 | C53 | H93 | 180.0° | 179.9° |
| C51 | C52 | C53 | H94 | 176.6° | 179.9° |
| C07 | C06 | N05 | H74 | 120.7° | 119.9° |
| C07 | C06 | N05 | H75 | 120.7° | 120.0° |
| C06 | C07 | O10 | H08 | 118.6° | 120.0° |
| C06 | C07 | O10 | C02 | 64.4° | 58.7° |
| C07 | C06 | N05 | C11 | 170.0° | 177.6° |
| C07 | C06 | N05 | C04 | 43.8° | 58.6° |
| C07 | C06 | H74 | H75 | 117.9° | 120.2° |
| C06 | C07 | C09 | H77 | 180.0° | 60.0° |
| C06 | C07 | C09 | H78 | 60.0° | 180.0° |
| C06 | C07 | C09 | H76 | 60.0° | 60.0° |
| C06 | N05 | C11 | C16 | 3.1° | 179.9° |
| N05 | C06 | C07 | O10 | 55.6° | 56.8° |
| C06 | N05 | C11 | C04 | 146.3° | 123.7° |
| C06 | N05 | C11 | C12 | 176.5° | 0.1° |
| C06 | N05 | C04 | C02 | 36.9° | 58.6° |
| C06 | N05 | C04 | H72 | 83.1° | 178.6° |
| C06 | N05 | C04 | H73 | 156.8° | 61.4° |
| N05 | C06 | H74 | H75 | 117.8° | 120.1° |
| N05 | C06 | C07 | H08 | 64.0° | 63.1° |
| N50 | C67 | C14 | C15 | 2.6° | 0.0° |
| N50 | C67 | C14 | O68 | 177.7° | 180.0° |
| N50 | C67 | C14 | C13 | 178.9° | 180.0° |
| C15 | C16 | C11 | H81 | 180.0° | 179.7° |
| C16 | C15 | C14 | C67 | 178.5° | 180.0° |
| C15 | C16 | C11 | N05 | 179.9° | 179.7° |
| C16 | C15 | C14 | C13 | 3.0° | 0.0° |
| C15 | C16 | C11 | C12 | 0.5° | 0.3° |
| C14 | C15 | C16 | C11 | 2.7° | 0.3° |
| C15 | C14 | C67 | C13 | 178.5° | 180.0° |
| C15 | C14 | C67 | O68 | 175.1° | 180.0° |
| C15 | C14 | C13 | C12 | 1.2° | 0.3° |
| C15 | C14 | C13 | H80 | 178.8° | 180.0° |
| C14 | C15 | C16 | H81 | 177.3° | 180.0° |
| C16 | C11 | N05 | C12 | 179.6° | 180.0° |
| C16 | C11 | N05 | C04 | 149.3° | 56.4° |
| C16 | C11 | C12 | C13 | 1.4° | 0.0° |
| C16 | C11 | C12 | H79 | 178.6° | 180.0° |
| C07 | O10 | C02 | C04 | 64.3° | 58.6° |
| C07 | O10 | C02 | C01 | 179.6° | 178.6° |
| C07 | O10 | C02 | H03 | 61.2° | 61.3° |
| O10 | C07 | C06 | H74 | 65.0° | 63.1° |
| O10 | C07 | C06 | H75 | 176.3° | 176.8° |
| O10 | C07 | C09 | H77 | 62.4° | 59.8° |
| O10 | C07 | C09 | H78 | 177.7° | 60.2° |
| O10 | C07 | C09 | H76 | 57.6° | 179.8° |
| O10 | C02 | C04 | N05 | 48.2° | 56.8° |
| O10 | C02 | C04 | C01 | 116.3° | 120.0° |
| O10 | C02 | C04 | H03 | 126.9° | 119.9° |
| O10 | C02 | C01 | H03 | 120.2° | 120.1° |
| O10 | C02 | C01 | H71 | 180.0° | 179.8° |
| O10 | C02 | C01 | H70 | 60.0° | 60.2° |
| O10 | C02 | C01 | H69 | 60.0° | 59.8° |
| O10 | C02 | C04 | H72 | 71.8° | 176.8° |
| O10 | C02 | C04 | H73 | 168.1° | 63.2° |
| C02 | O10 | C07 | H08 | 54.3° | 61.3° |
| C67 | C14 | C13 | C12 | 179.7° | 179.7° |
| C67 | C14 | C13 | H80 | 0.3° | 0.0° |
| O68 | C67 | C14 | C13 | 3.4° | 0.0° |
| C11 | N05 | C04 | C02 | 175.4° | 177.6° |
| N05 | C11 | C12 | C13 | 178.2° | 180.0° |
| C11 | N05 | C04 | H72 | 64.7° | 57.6° |
| C11 | N05 | C04 | H73 | 55.4° | 62.4° |
| C11 | N05 | C06 | H74 | 69.3° | 62.5° |
| C11 | N05 | C06 | H75 | 49.3° | 57.6° |
| N05 | C11 | C12 | H79 | 1.8° | 0.0° |
| N05 | C11 | C16 | H81 | 0.1° | 0.0° |
| C04 | N05 | C11 | C12 | 30.2° | 123.6° |
| N05 | C04 | C02 | H72 | 120.0° | 120.0° |
| N05 | C04 | C02 | H73 | 120.0° | 120.0° |
| N05 | C04 | C02 | C01 | 164.5° | 176.8° |
| N05 | C04 | C02 | H03 | 78.8° | 63.1° |
| N05 | C04 | H72 | H73 | 120.1° | 120.1° |
| C04 | N05 | C06 | H74 | 76.9° | 61.3° |
| C04 | N05 | C06 | H75 | 164.5° | 178.6° |
| C14 | C13 | C12 | C11 | 1.0° | 0.3° |
| C14 | C13 | C12 | H80 | 180.0° | 179.7° |
| C14 | C13 | C12 | H79 | 179.0° | 179.7° |
| C11 | C12 | C13 | H79 | 180.0° | 180.0° |
| C11 | C12 | C13 | H80 | 179.0° | 180.0° |
| C12 | C11 | C16 | H81 | 179.5° | 180.0° |
| C04 | C02 | C01 | H03 | 116.8° | 120.1° |
| C04 | C02 | C01 | H71 | 57.0° | 60.0° |
| C04 | C02 | C01 | H70 | 177.0° | 180.0° |
| C04 | C02 | C01 | H69 | 63.0° | 60.0° |
| C02 | C04 | H72 | H73 | 120.1° | 120.0° |
| C02 | C01 | H71 | H70 | 120.0° | 120.0° |
| C02 | C01 | H71 | H69 | 120.0° | 120.1° |
| C02 | C01 | H70 | H69 | 120.0° | 120.0° |
| C01 | C02 | C04 | H72 | 44.5° | 63.3° |
| C01 | C02 | C04 | H73 | 75.6° | 56.8° |
| H80 | C13 | C12 | H79 | 1.0° | 0.0° |
| H83 | C21 | C19 | H20 | 63.5° | 65.0° |
| H82 | C21 | C19 | H20 | 177.4° | 175.0° |
| H71 | C01 | H70 | H69 | 120.0° | 119.9° |
| H71 | C01 | C02 | H03 | 59.8° | 60.1° |
| H70 | C01 | C02 | H03 | 60.2° | 59.9° |
| H69 | C01 | C02 | H03 | 179.8° | 179.9° |
| H03 | C02 | C04 | H72 | 161.3° | 56.9° |
| H03 | C02 | C04 | H73 | 41.2° | 176.9° |
| H74 | C06 | C07 | H08 | 175.3° | 177.0° |
| H75 | C06 | C07 | H08 | 56.6° | 56.8° |
| H08 | C07 | C09 | H77 | 56.8° | 179.9° |
| H08 | C07 | C09 | H78 | 63.2° | 59.9° |
| H08 | C07 | C09 | H76 | 176.8° | 60.2° |
| H77 | C09 | H78 | H76 | 120.0° | 120.0° |
| H20 | C19 | N30 | H87 | 163.1° | 145.0° |
| H42 | C41 | C43 | H92 | 3.4° | 3.2° |
| H42 | C41 | C43 | H91 | 142.3° | 141.7° |
| H42 | C41 | C44 | H45 | 1.0° | 0.3° |
| H92 | C43 | C44 | H45 | 5.0° | 4.2° |
| H91 | C43 | C44 | H45 | 144.0° | 140.7° |
| H93 | C52 | C53 | H94 | 3.4° | 0.0° |
| H96 | C60 | H97 | H98 | 120.0° | 120.0° |
| H101 | C65 | H99 | H100 | 120.0° | 120.0° |
