LFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C74 | C73 | sing | 1.51Å | 1.53Å | |
| O39 | C38 | sing | 1.43Å | 1.35Å | |
| C76 | C75 | sing | 1.51Å | 1.53Å | |
| C73 | C75 | doub | 1.33Å | 1.44Å | Aromatic |
| C73 | S72 | sing | 1.76Å | 1.60Å | Aromatic |
| C53 | S54 | sing | 1.71Å | 1.63Å | Aromatic |
| C53 | N52 | doub | 1.29Å | 1.40Å | Aromatic |
| C38 | C40 | sing | 1.54Å | 1.53Å | |
| C38 | C37 | sing | 1.54Å | 1.56Å | |
| S54 | C49 | sing | 1.76Å | 1.60Å | Aromatic |
| C40 | C41 | sing | 1.53Å | 1.35Å | |
| C75 | C70 | sing | 1.39Å | 1.57Å | Aromatic |
| C55 | C56 | doub | 1.38Å | 1.40Å | Aromatic |
| C55 | C48 | sing | 1.40Å | 1.42Å | Aromatic |
| N52 | C50 | sing | 1.31Å | 1.47Å | Aromatic |
| S72 | C71 | sing | 1.75Å | 1.68Å | Aromatic |
| C56 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C49 | C50 | doub | 1.35Å | 1.43Å | Aromatic |
| C49 | C48 | sing | 1.48Å | 1.54Å | |
| C41 | N36 | sing | 1.47Å | 1.61Å | |
| C41 | C42 | sing | 1.50Å | 1.55Å | |
| C50 | C51 | sing | 1.51Å | 1.55Å | |
| C37 | N36 | sing | 1.46Å | 1.34Å | |
| C48 | C47 | doub | 1.39Å | 1.40Å | Aromatic |
| O59 | C28 | doub | 1.21Å | 1.17Å | |
| N43 | C42 | sing | 1.36Å | 1.46Å | |
| N43 | C44 | sing | 1.47Å | 1.52Å | |
| N36 | C35 | sing | 1.35Å | 1.46Å | |
| C70 | C71 | doub | 1.35Å | 1.32Å | Aromatic |
| C70 | C62 | sing | 1.51Å | 1.45Å | |
| C68 | C69 | doub | 1.38Å | 1.40Å | Aromatic |
| C68 | C66 | sing | 1.38Å | 1.43Å | Aromatic |
| C42 | O57 | doub | 1.21Å | 1.20Å | |
| CL | C66 | sing | 1.74Å | 1.78Å | |
| C71 | N77 | sing | 1.40Å | 1.40Å | |
| C69 | C63 | sing | 1.38Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.50Å | 1.53Å | |
| C45 | C46 | doub | 1.39Å | 1.45Å | Aromatic |
| C66 | C65 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.51Å | 1.54Å | |
| C28 | N29 | sing | 1.36Å | 1.47Å | |
| C27 | O26 | sing | 1.43Å | 1.47Å | |
| C63 | C62 | sing | 1.51Å | 1.55Å | |
| C63 | C64 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| C35 | O58 | doub | 1.21Å | 1.18Å | |
| C35 | C30 | sing | 1.51Å | 1.54Å | |
| C47 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| C65 | C64 | sing | 1.38Å | 1.40Å | Aromatic |
| C62 | N61 | sing | 1.48Å | 1.40Å | |
| C46 | O18 | sing | 1.36Å | 1.44Å | |
| N77 | C02 | sing | 1.34Å | 1.39Å | Aromatic |
| N77 | C05 | sing | 1.36Å | 1.41Å | Aromatic |
| C30 | N29 | sing | 1.48Å | 1.44Å | |
| C30 | C31 | sing | 1.53Å | 1.58Å | |
| C02 | N03 | doub | 1.31Å | 1.37Å | Aromatic |
| N61 | C06 | sing | 1.48Å | 1.40Å | |
| O26 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C24 | sing | 1.53Å | 1.61Å | |
| C05 | C06 | sing | 1.50Å | 1.65Å | |
| C05 | N04 | doub | 1.30Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| O18 | C17 | sing | 1.43Å | 1.45Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | C34 | sing | 1.53Å | 1.58Å | |
| C31 | C33 | sing | 1.53Å | 1.56Å | |
| N03 | N04 | sing | 1.29Å | 1.43Å | Aromatic |
| O60 | C08 | doub | 1.21Å | 1.20Å | |
| C22 | O23 | sing | 1.43Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.53Å | 1.57Å | |
| C24 | O23 | sing | 1.43Å | 1.46Å | |
| C21 | O20 | sing | 1.43Å | 1.42Å | |
| C07 | C08 | sing | 1.51Å | 1.61Å | |
| C08 | N09 | sing | 1.35Å | 1.51Å | |
| O15 | C16 | sing | 1.43Å | 1.48Å | |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| O20 | C19 | sing | 1.43Å | 1.40Å | |
| N09 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C19 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| O12 | C13 | sing | 1.43Å | 1.44Å | |
| O12 | C11 | sing | 1.43Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.61Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| N09 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| N29 | H31 | sing | 0.97Å | 1.00Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C37 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H43 | sing | 1.09Å | 1.10Å | |
| C38 | H44 | sing | 1.09Å | 1.10Å | |
| O39 | H45 | sing | 0.97Å | 0.95Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| N43 | H49 | sing | 0.97Å | 1.00Å | |
| C44 | H50 | sing | 1.09Å | 1.10Å | |
| C44 | H51 | sing | 1.09Å | 1.10Å | |
| C47 | H52 | sing | 1.08Å | 1.08Å | |
| C51 | H53 | sing | 1.09Å | 1.10Å | |
| C51 | H54 | sing | 1.09Å | 1.10Å | |
| C51 | H55 | sing | 1.09Å | 1.10Å | |
| C53 | H56 | sing | 1.08Å | 1.08Å | |
| C55 | H57 | sing | 1.08Å | 1.08Å | |
| C56 | H58 | sing | 1.08Å | 1.08Å | |
| N61 | H59 | sing | 1.01Å | 1.00Å | |
| C62 | H61 | sing | 1.09Å | 1.10Å | |
| C64 | H62 | sing | 1.08Å | 1.08Å | |
| C65 | H63 | sing | 1.08Å | 1.08Å | |
| C68 | H64 | sing | 1.08Å | 1.08Å | |
| C69 | H65 | sing | 1.08Å | 1.08Å | |
| C74 | H66 | sing | 1.09Å | 1.10Å | |
| C74 | H67 | sing | 1.09Å | 1.10Å | |
| C74 | H68 | sing | 1.09Å | 1.10Å | |
| C76 | H69 | sing | 1.09Å | 1.10Å | |
| C76 | H70 | sing | 1.09Å | 1.10Å | |
| C76 | H71 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C74 | C73 | C75 | 126.2° | 125.2° |
| C74 | C73 | S72 | 124.0° | 125.2° |
| C73 | C74 | H66 | 109.5° | 109.5° |
| C73 | C74 | H67 | 109.4° | 109.4° |
| C73 | C74 | H68 | 109.4° | 109.5° |
| O39 | C38 | C40 | 110.2° | 110.1° |
| O39 | C38 | C37 | 110.9° | 110.2° |
| O39 | C38 | H44 | 112.3° | 110.2° |
| C38 | O39 | H45 | 109.5° | 114.0° |
| C76 | C75 | C73 | 126.5° | 122.1° |
| C76 | C75 | C70 | 123.6° | 122.1° |
| C75 | C76 | H69 | 109.5° | 109.4° |
| C75 | C76 | H70 | 109.5° | 109.5° |
| C75 | C76 | H71 | 109.5° | 109.5° |
| C75 | C73 | S72 | 109.8° | 109.7° |
| C73 | C75 | C70 | 109.9° | 115.8° |
| C73 | S72 | C71 | 98.4° | 90.7° |
| S54 | C53 | N52 | 110.0° | 110.4° |
| C53 | S54 | C49 | 99.1° | 90.3° |
| S54 | C53 | H56 | 125.0° | 124.8° |
| C53 | N52 | C50 | 110.7° | 117.3° |
| N52 | C53 | H56 | 125.0° | 124.9° |
| C40 | C38 | C37 | 104.2° | 105.9° |
| C38 | C40 | C41 | 105.4° | 106.1° |
| C40 | C38 | H44 | 109.6° | 110.2° |
| C38 | C40 | H46 | 110.5° | 110.2° |
| C38 | C40 | H47 | 110.5° | 110.1° |
| C38 | C37 | N36 | 106.1° | 107.5° |
| C38 | C37 | H42 | 110.3° | 109.8° |
| C38 | C37 | H43 | 110.3° | 109.9° |
| C37 | C38 | H44 | 109.3° | 110.2° |
| S54 | C49 | C50 | 110.1° | 107.8° |
| S54 | C49 | C48 | 125.0° | 126.1° |
| C40 | C41 | N36 | 108.1° | 107.7° |
| C40 | C41 | C42 | 109.5° | 110.4° |
| C41 | C40 | H46 | 110.5° | 110.2° |
| C41 | C40 | H47 | 110.5° | 110.1° |
| C40 | C41 | H48 | 112.1° | 110.0° |
| C75 | C70 | C71 | 108.3° | 112.8° |
| C75 | C70 | C62 | 130.9° | 125.7° |
| C56 | C55 | C48 | 120.0° | 119.8° |
| C55 | C56 | C45 | 120.5° | 120.4° |
| C56 | C55 | H57 | 120.0° | 120.1° |
| C55 | C56 | H58 | 119.7° | 119.8° |
| C55 | C48 | C49 | 119.8° | 120.1° |
| C55 | C48 | C47 | 120.2° | 119.8° |
| C48 | C55 | H57 | 120.0° | 120.1° |
| N52 | C50 | C49 | 110.0° | 114.2° |
| N52 | C50 | C51 | 125.1° | 122.9° |
| S72 | C71 | C70 | 113.6° | 110.9° |
| S72 | C71 | N77 | 119.3° | 129.0° |
| C56 | C45 | C44 | 119.1° | 120.5° |
| C56 | C45 | C46 | 119.5° | 120.1° |
| C45 | C56 | H58 | 119.7° | 119.8° |
| C50 | C49 | C48 | 124.8° | 126.1° |
| C49 | C50 | C51 | 124.9° | 122.9° |
| C49 | C48 | C47 | 120.0° | 120.1° |
| N36 | C41 | C42 | 109.8° | 109.5° |
| C41 | N36 | C37 | 107.4° | 109.0° |
| C41 | N36 | C35 | 124.8° | 124.8° |
| N36 | C41 | H48 | 108.3° | 109.6° |
| C41 | C42 | N43 | 119.3° | 121.5° |
| C41 | C42 | O57 | 120.0° | 119.3° |
| C42 | C41 | H48 | 109.1° | 109.7° |
| C50 | C51 | H53 | 109.5° | 109.5° |
| C50 | C51 | H54 | 109.5° | 109.4° |
| C50 | C51 | H55 | 109.5° | 109.5° |
| C37 | N36 | C35 | 127.8° | 126.2° |
| N36 | C37 | H42 | 110.3° | 109.8° |
| N36 | C37 | H43 | 110.3° | 109.9° |
| C48 | C47 | C46 | 120.4° | 119.9° |
| C48 | C47 | H52 | 119.8° | 120.1° |
| O59 | C28 | C27 | 118.6° | 120.3° |
| O59 | C28 | N29 | 120.9° | 120.4° |
| C42 | N43 | C44 | 121.1° | 116.3° |
| N43 | C42 | O57 | 120.7° | 119.3° |
| C42 | N43 | H49 | 119.5° | 121.8° |
| N43 | C44 | C45 | 109.9° | 110.1° |
| C44 | N43 | H49 | 119.5° | 121.9° |
| N43 | C44 | H50 | 109.4° | 109.4° |
| N43 | C44 | H51 | 109.4° | 109.4° |
| N36 | C35 | O58 | 118.9° | 119.6° |
| N36 | C35 | C30 | 121.4° | 120.9° |
| C71 | C70 | C62 | 120.8° | 121.4° |
| C70 | C71 | N77 | 127.0° | 120.0° |
| C70 | C62 | C63 | 119.1° | 108.3° |
| C70 | C62 | N61 | 118.3° | 114.4° |
| C70 | C62 | H61 | 96.0° | 108.5° |
| C69 | C68 | C66 | 119.9° | 120.0° |
| C68 | C69 | C63 | 120.1° | 120.0° |
| C69 | C68 | H64 | 120.1° | 120.0° |
| C68 | C69 | H65 | 119.9° | 119.9° |
| C68 | C66 | CL | 120.2° | 120.1° |
| C68 | C66 | C65 | 119.8° | 120.0° |
| C66 | C68 | H64 | 120.1° | 120.0° |
| CL | C66 | C65 | 119.9° | 120.0° |
| C71 | N77 | C02 | 128.3° | 133.7° |
| C71 | N77 | C05 | 124.7° | 119.1° |
| C69 | C63 | C62 | 120.1° | 120.0° |
| C69 | C63 | C64 | 119.9° | 120.0° |
| C63 | C69 | H65 | 119.9° | 120.0° |
| C44 | C45 | C46 | 121.4° | 119.4° |
| C45 | C44 | H50 | 109.3° | 109.3° |
| C45 | C44 | H51 | 109.3° | 109.3° |
| C45 | C46 | C47 | 119.3° | 120.0° |
| C45 | C46 | O18 | 120.8° | 119.6° |
| C66 | C65 | C64 | 120.5° | 120.0° |
| C66 | C65 | H63 | 119.7° | 120.0° |
| C27 | C28 | N29 | 120.5° | 119.3° |
| C28 | C27 | O26 | 108.8° | 109.6° |
| C28 | C27 | H29 | 109.6° | 109.4° |
| C28 | C27 | H30 | 109.6° | 109.4° |
| C28 | N29 | C30 | 121.2° | 116.6° |
| C28 | N29 | H31 | 119.4° | 121.7° |
| C27 | O26 | C25 | 113.8° | 113.6° |
| O26 | C27 | H29 | 109.7° | 109.5° |
| O26 | C27 | H30 | 109.6° | 109.5° |
| C62 | C63 | C64 | 120.0° | 120.0° |
| C63 | C62 | N61 | 119.5° | 108.5° |
| C63 | C62 | H61 | 95.6° | 108.4° |
| C63 | C64 | C65 | 119.7° | 120.0° |
| C63 | C64 | H62 | 120.1° | 119.9° |
| C01 | C02 | N77 | 127.7° | 126.8° |
| C01 | C02 | N03 | 124.9° | 126.7° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.4° | 109.5° |
| O58 | C35 | C30 | 119.6° | 119.5° |
| C35 | C30 | N29 | 110.8° | 108.1° |
| C35 | C30 | C31 | 109.9° | 109.8° |
| C35 | C30 | H32 | 108.1° | 109.8° |
| C47 | C46 | O18 | 119.8° | 120.4° |
| C46 | C47 | H52 | 119.8° | 120.1° |
| C65 | C64 | H62 | 120.1° | 120.0° |
| C64 | C65 | H63 | 119.8° | 120.0° |
| C62 | N61 | C06 | 128.4° | 109.4° |
| C62 | N61 | H59 | 104.5° | 111.0° |
| N61 | C62 | H61 | 96.2° | 108.5° |
| C46 | O18 | C17 | 115.6° | 118.1° |
| C02 | N77 | C05 | 106.9° | 107.2° |
| N77 | C02 | N03 | 107.4° | 106.5° |
| N77 | C05 | C06 | 121.8° | 122.9° |
| N77 | C05 | N04 | 110.1° | 106.6° |
| N29 | C30 | C31 | 111.0° | 109.7° |
| C30 | N29 | H31 | 119.4° | 121.7° |
| N29 | C30 | H32 | 109.4° | 109.8° |
| C30 | C31 | C32 | 109.4° | 109.5° |
| C30 | C31 | C34 | 109.1° | 109.5° |
| C30 | C31 | C33 | 112.5° | 109.5° |
| C31 | C30 | H32 | 107.5° | 109.7° |
| C02 | N03 | N04 | 108.8° | 109.9° |
| N61 | C06 | C05 | 111.5° | 113.0° |
| N61 | C06 | C07 | 108.0° | 108.8° |
| N61 | C06 | H15 | 110.5° | 108.7° |
| C06 | N61 | H59 | 104.6° | 111.0° |
| O26 | C25 | C24 | 109.1° | 109.4° |
| O26 | C25 | H27 | 109.6° | 109.5° |
| O26 | C25 | H28 | 109.6° | 109.5° |
| C25 | C24 | O23 | 108.7° | 109.4° |
| C25 | C24 | H10 | 109.7° | 109.5° |
| C25 | C24 | H11 | 109.7° | 109.5° |
| C24 | C25 | H27 | 109.6° | 109.5° |
| C24 | C25 | H28 | 109.6° | 109.5° |
| C06 | C05 | N04 | 128.1° | 130.5° |
| C05 | C06 | C07 | 110.9° | 108.8° |
| C05 | C06 | H15 | 107.3° | 108.8° |
| C05 | N04 | N03 | 106.7° | 109.7° |
| C06 | C07 | C08 | 113.0° | 109.5° |
| C07 | C06 | H15 | 108.5° | 108.8° |
| C06 | C07 | H16 | 108.6° | 109.5° |
| C06 | C07 | H17 | 108.6° | 109.5° |
| O18 | C17 | C16 | 108.7° | 109.5° |
| O18 | C17 | H4 | 109.6° | 109.5° |
| O18 | C17 | H5 | 109.6° | 109.5° |
| C32 | C31 | C34 | 108.4° | 109.5° |
| C32 | C31 | C33 | 108.3° | 109.4° |
| C31 | C32 | H33 | 109.5° | 109.5° |
| C31 | C32 | H34 | 109.5° | 109.5° |
| C31 | C32 | H35 | 109.5° | 109.4° |
| C34 | C31 | C33 | 109.0° | 109.5° |
| C31 | C34 | H39 | 109.5° | 109.5° |
| C31 | C34 | H40 | 109.5° | 109.4° |
| C31 | C34 | H41 | 109.5° | 109.5° |
| C31 | C33 | H36 | 109.5° | 109.5° |
| C31 | C33 | H37 | 109.5° | 109.5° |
| C31 | C33 | H38 | 109.5° | 109.5° |
| O60 | C08 | C07 | 120.0° | 120.0° |
| O60 | C08 | N09 | 120.5° | 120.0° |
| O23 | C22 | C21 | 108.1° | 109.4° |
| C22 | O23 | C24 | 115.3° | 114.1° |
| O23 | C22 | H8 | 109.8° | 109.5° |
| O23 | C22 | H9 | 109.8° | 109.5° |
| C22 | C21 | O20 | 107.8° | 109.2° |
| C22 | C21 | H6 | 109.9° | 109.6° |
| C22 | C21 | H7 | 109.9° | 109.6° |
| C21 | C22 | H8 | 109.8° | 109.5° |
| C21 | C22 | H9 | 109.8° | 109.5° |
| C17 | C16 | O15 | 108.3° | 109.5° |
| C16 | C17 | H4 | 109.7° | 109.4° |
| C16 | C17 | H5 | 109.7° | 109.5° |
| C17 | C16 | H23 | 109.8° | 109.5° |
| C17 | C16 | H24 | 109.8° | 109.4° |
| O23 | C24 | H10 | 109.7° | 109.5° |
| O23 | C24 | H11 | 109.7° | 109.5° |
| C21 | O20 | C19 | 115.8° | 114.0° |
| O20 | C21 | H6 | 109.9° | 109.5° |
| O20 | C21 | H7 | 109.9° | 109.5° |
| C07 | C08 | N09 | 119.6° | 120.0° |
| C08 | C07 | H16 | 108.6° | 109.4° |
| C08 | C07 | H17 | 108.6° | 109.5° |
| C08 | N09 | C10 | 121.3° | 120.0° |
| C08 | N09 | H18 | 119.4° | 120.0° |
| C16 | O15 | C14 | 114.1° | 113.7° |
| O15 | C16 | H23 | 109.8° | 109.5° |
| O15 | C16 | H24 | 109.7° | 109.4° |
| O15 | C14 | C13 | 108.4° | 109.2° |
| O15 | C14 | H21 | 109.7° | 109.5° |
| O15 | C14 | H22 | 109.7° | 109.5° |
| O20 | C19 | C10 | 109.0° | 109.4° |
| O20 | C19 | H25 | 109.6° | 109.5° |
| O20 | C19 | H26 | 109.6° | 109.5° |
| N09 | C10 | C19 | 110.0° | 109.5° |
| N09 | C10 | C11 | 109.3° | 109.5° |
| N09 | C10 | H1 | 110.3° | 109.6° |
| C10 | N09 | H18 | 119.4° | 120.0° |
| C19 | C10 | C11 | 109.4° | 109.3° |
| C19 | C10 | H1 | 109.3° | 109.5° |
| C10 | C19 | H25 | 109.6° | 109.4° |
| C10 | C19 | H26 | 109.6° | 109.5° |
| C10 | C11 | O12 | 108.1° | 109.2° |
| C11 | C10 | H1 | 108.6° | 109.5° |
| C10 | C11 | H19 | 109.8° | 109.5° |
| C10 | C11 | H20 | 109.8° | 109.5° |
| C13 | O12 | C11 | 114.8° | 113.5° |
| O12 | C13 | C14 | 108.5° | 109.6° |
| O12 | C13 | H2 | 109.7° | 109.5° |
| O12 | C13 | H3 | 109.7° | 109.4° |
| O12 | C11 | H19 | 109.8° | 109.5° |
| O12 | C11 | H20 | 109.8° | 109.5° |
| C14 | C13 | H2 | 109.7° | 109.5° |
| C14 | C13 | H3 | 109.7° | 109.4° |
| C13 | C14 | H21 | 109.7° | 109.5° |
| C13 | C14 | H22 | 109.7° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.4° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.4° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.4° |
| H16 | C07 | H17 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.6° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H27 | C25 | H28 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.4° | 109.4° |
| H33 | C32 | H34 | 109.5° | 109.5° |
| H33 | C32 | H35 | 109.4° | 109.5° |
| H34 | C32 | H35 | 109.5° | 109.5° |
| H36 | C33 | H37 | 109.4° | 109.4° |
| H36 | C33 | H38 | 109.5° | 109.5° |
| H37 | C33 | H38 | 109.5° | 109.5° |
| H39 | C34 | H40 | 109.5° | 109.5° |
| H39 | C34 | H41 | 109.5° | 109.5° |
| H40 | C34 | H41 | 109.5° | 109.5° |
| H42 | C37 | H43 | 109.5° | 109.9° |
| H46 | C40 | H47 | 109.4° | 110.1° |
| H50 | C44 | H51 | 109.5° | 109.4° |
| H53 | C51 | H54 | 109.5° | 109.5° |
| H53 | C51 | H55 | 109.5° | 109.5° |
| H54 | C51 | H55 | 109.4° | 109.5° |
| H66 | C74 | H67 | 109.5° | 109.5° |
| H66 | C74 | H68 | 109.4° | 109.5° |
| H67 | C74 | H68 | 109.5° | 109.4° |
| H69 | C76 | H70 | 109.5° | 109.5° |
| H69 | C76 | H71 | 109.5° | 109.5° |
| H70 | C76 | H71 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C74 | C73 | C75 | C76 | 0.1° | 1.2° |
| C74 | C73 | C75 | S72 | 179.8° | 179.6° |
| C74 | C73 | C75 | C70 | 180.0° | 179.2° |
| C74 | C73 | S72 | C71 | 179.6° | 179.3° |
| C73 | C74 | H66 | H67 | 120.0° | 120.0° |
| C73 | C74 | H66 | H68 | 120.0° | 120.0° |
| C73 | C74 | H67 | H68 | 120.0° | 120.0° |
| O39 | C38 | C40 | C37 | 119.0° | 119.1° |
| O39 | C38 | C40 | H44 | 124.1° | 121.8° |
| O39 | C38 | C37 | H44 | 124.3° | 121.8° |
| O39 | C38 | C40 | C41 | 89.9° | 121.3° |
| O39 | C38 | C37 | N36 | 90.4° | 132.4° |
| O39 | C38 | C37 | H42 | 150.1° | 12.9° |
| O39 | C38 | C37 | H43 | 29.0° | 108.0° |
| O39 | C38 | C40 | H46 | 29.5° | 2.1° |
| O39 | C38 | C40 | H47 | 150.7° | 119.6° |
| C76 | C75 | C73 | C70 | 179.9° | 179.6° |
| C76 | C75 | C73 | S72 | 180.0° | 179.2° |
| C76 | C75 | C70 | C71 | 179.4° | 177.2° |
| C76 | C75 | C70 | C62 | 0.4° | 4.1° |
| C75 | C76 | H69 | H70 | 120.0° | 120.0° |
| C75 | C76 | H69 | H71 | 120.0° | 120.0° |
| C75 | C76 | H70 | H71 | 120.0° | 120.0° |
| C75 | C73 | S72 | C71 | 0.6° | 1.1° |
| C73 | C75 | C70 | C71 | 0.5° | 2.4° |
| C73 | C75 | C70 | C62 | 179.7° | 176.3° |
| C75 | C73 | C74 | H66 | 179.8° | 90.0° |
| C75 | C73 | C74 | H67 | 60.2° | 150.0° |
| C75 | C73 | C74 | H68 | 59.8° | 30.1° |
| C73 | C75 | C76 | H69 | 89.9° | 95.4° |
| C73 | C75 | C76 | H70 | 150.0° | 144.6° |
| C73 | C75 | C76 | H71 | 30.1° | 24.6° |
| S72 | C73 | C75 | C70 | 0.1° | 0.4° |
| C73 | S72 | C71 | C70 | 0.9° | 2.5° |
| C73 | S72 | C71 | N77 | 178.9° | 176.5° |
| S72 | C73 | C74 | H66 | 0.0° | 90.5° |
| S72 | C73 | C74 | H67 | 120.0° | 29.6° |
| S72 | C73 | C74 | H68 | 120.0° | 149.5° |
| S54 | C53 | N52 | H56 | 180.0° | 179.6° |
| S54 | C53 | N52 | C50 | 0.0° | 0.3° |
| C53 | S54 | C49 | C50 | 0.0° | 0.4° |
| C53 | S54 | C49 | C48 | 179.8° | 179.9° |
| N52 | C53 | S54 | C49 | 0.0° | 0.4° |
| C53 | N52 | C50 | C49 | 0.0° | 0.0° |
| C53 | N52 | C50 | C51 | 180.0° | 180.0° |
| C40 | C38 | C37 | H44 | 117.1° | 119.2° |
| C38 | C40 | C41 | H46 | 119.4° | 119.2° |
| C38 | C40 | C41 | H47 | 119.4° | 119.1° |
| C38 | C40 | C41 | N36 | 19.5° | 9.7° |
| C38 | C40 | C41 | C42 | 139.1° | 129.1° |
| C40 | C38 | C37 | N36 | 28.1° | 13.3° |
| C40 | C38 | C37 | H42 | 91.3° | 106.2° |
| C40 | C38 | C37 | H43 | 147.6° | 132.9° |
| C40 | C38 | O39 | H45 | 180.0° | 180.0° |
| C38 | C40 | H46 | H47 | 121.8° | 121.6° |
| C38 | C40 | C41 | H48 | 99.8° | 109.7° |
| C37 | C38 | C40 | C41 | 29.1° | 2.2° |
| C38 | C37 | N36 | C41 | 16.4° | 19.9° |
| C38 | C37 | N36 | H42 | 119.4° | 119.5° |
| C38 | C37 | N36 | H43 | 119.4° | 119.5° |
| C38 | C37 | N36 | C35 | 163.2° | 159.5° |
| C38 | C37 | H42 | H43 | 121.6° | 120.9° |
| C37 | C38 | O39 | H45 | 65.2° | 63.5° |
| C37 | C38 | C40 | H46 | 148.5° | 117.0° |
| C37 | C38 | C40 | H47 | 90.3° | 121.3° |
| S54 | C49 | C48 | C55 | 59.6° | 49.1° |
| S54 | C49 | C50 | N52 | 0.0° | 0.3° |
| S54 | C49 | C50 | C48 | 179.9° | 179.7° |
| S54 | C49 | C50 | C51 | 180.0° | 179.7° |
| S54 | C49 | C48 | C47 | 120.5° | 130.9° |
| C49 | S54 | C53 | H56 | 180.0° | 180.0° |
| C40 | C41 | N36 | C42 | 119.4° | 120.0° |
| C40 | C41 | N36 | H48 | 121.6° | 119.7° |
| C40 | C41 | C42 | H48 | 123.0° | 121.4° |
| C40 | C41 | N36 | C37 | 1.9° | 18.5° |
| C40 | C41 | C42 | N43 | 95.1° | 71.7° |
| C40 | C41 | N36 | C35 | 178.4° | 160.9° |
| C40 | C41 | C42 | O57 | 84.6° | 108.3° |
| C41 | C40 | C38 | H44 | 146.0° | 116.9° |
| C41 | C40 | H46 | H47 | 121.9° | 121.6° |
| C75 | C70 | C71 | S72 | 0.9° | 3.1° |
| C75 | C70 | C71 | C62 | 179.8° | 178.8° |
| C75 | C70 | C71 | N77 | 178.7° | 175.9° |
| C75 | C70 | C62 | C63 | 40.8° | 16.6° |
| C75 | C70 | C62 | N61 | 119.0° | 104.5° |
| C75 | C70 | C62 | H61 | 140.6° | 134.1° |
| C70 | C75 | C76 | H69 | 89.9° | 85.0° |
| C70 | C75 | C76 | H70 | 30.1° | 35.0° |
| C70 | C75 | C76 | H71 | 150.0° | 155.0° |
| C56 | C55 | C48 | H57 | 180.0° | 179.9° |
| C55 | C56 | C45 | H58 | 180.0° | 180.0° |
| C56 | C55 | C48 | C49 | 180.0° | 179.6° |
| C56 | C55 | C48 | C47 | 0.1° | 0.4° |
| C55 | C56 | C45 | C44 | 180.0° | 179.7° |
| C55 | C56 | C45 | C46 | 0.1° | 0.3° |
| C48 | C55 | C56 | C45 | 0.2° | 0.1° |
| C55 | C48 | C49 | C50 | 120.3° | 131.3° |
| C55 | C48 | C49 | C47 | 179.9° | 180.0° |
| C55 | C48 | C47 | C46 | 0.1° | 0.2° |
| C55 | C48 | C47 | H52 | 179.9° | 179.9° |
| C48 | C55 | C56 | H58 | 179.8° | 179.9° |
| N52 | C50 | C49 | C51 | 180.0° | 179.9° |
| N52 | C50 | C49 | C48 | 179.8° | 180.0° |
| N52 | C50 | C51 | H53 | 0.0° | 85.2° |
| N52 | C50 | C51 | H54 | 120.0° | 34.8° |
| N52 | C50 | C51 | H55 | 120.0° | 154.8° |
| C50 | N52 | C53 | H56 | 180.0° | 179.9° |
| S72 | C71 | C70 | N77 | 177.8° | 179.0° |
| S72 | C71 | C70 | C62 | 179.3° | 175.6° |
| S72 | C71 | N77 | C02 | 42.2° | 45.8° |
| S72 | C71 | N77 | C05 | 137.9° | 137.3° |
| C56 | C45 | C44 | N43 | 38.3° | 14.5° |
| C56 | C45 | C44 | C46 | 179.9° | 180.0° |
| C56 | C45 | C46 | C47 | 0.2° | 0.5° |
| C56 | C45 | C46 | O18 | 179.7° | 179.6° |
| C56 | C45 | C44 | H50 | 158.4° | 105.6° |
| C56 | C45 | C44 | H51 | 81.8° | 134.6° |
| C45 | C56 | C55 | H57 | 179.8° | 179.9° |
| C50 | C49 | C48 | C47 | 59.6° | 48.7° |
| C49 | C50 | C51 | H53 | 180.0° | 94.8° |
| C49 | C50 | C51 | H54 | 60.0° | 145.2° |
| C49 | C50 | C51 | H55 | 59.9° | 25.2° |
| C48 | C49 | C50 | C51 | 0.2° | 0.0° |
| C49 | C48 | C47 | C46 | 179.8° | 179.8° |
| C49 | C48 | C47 | H52 | 0.2° | 0.1° |
| C49 | C48 | C55 | H57 | 0.0° | 0.3° |
| N36 | C41 | C42 | H48 | 118.5° | 120.2° |
| C41 | N36 | C37 | C35 | 179.7° | 179.4° |
| N36 | C41 | C42 | N43 | 146.4° | 170.0° |
| N36 | C41 | C42 | O57 | 33.9° | 10.1° |
| C41 | N36 | C35 | O58 | 0.2° | 4.0° |
| C41 | N36 | C35 | C30 | 179.6° | 176.0° |
| C41 | N36 | C37 | H42 | 103.0° | 99.5° |
| C41 | N36 | C37 | H43 | 135.9° | 139.5° |
| N36 | C41 | C40 | H46 | 138.9° | 128.9° |
| N36 | C41 | C40 | H47 | 99.8° | 109.5° |
| C42 | C41 | N36 | C37 | 121.3° | 138.5° |
| C41 | C42 | N43 | O57 | 179.7° | 179.9° |
| C41 | C42 | N43 | C44 | 179.5° | 179.7° |
| C42 | C41 | N36 | C35 | 59.0° | 40.9° |
| C42 | C41 | C40 | H46 | 101.5° | 111.7° |
| C42 | C41 | C40 | H47 | 19.7° | 10.0° |
| C41 | C42 | N43 | H49 | 0.5° | 0.2° |
| C50 | C51 | H53 | H54 | 120.0° | 120.0° |
| C50 | C51 | H53 | H55 | 120.0° | 120.0° |
| C50 | C51 | H54 | H55 | 120.0° | 120.0° |
| C37 | N36 | C35 | O58 | 179.8° | 176.7° |
| C37 | N36 | C35 | C30 | 0.7° | 3.3° |
| N36 | C37 | H42 | H43 | 121.6° | 121.0° |
| N36 | C37 | C38 | H44 | 145.3° | 105.9° |
| C37 | N36 | C41 | H48 | 119.8° | 101.1° |
| C48 | C47 | C46 | C45 | 0.3° | 0.2° |
| C48 | C47 | C46 | H52 | 180.0° | 179.9° |
| C48 | C47 | C46 | O18 | 179.8° | 179.8° |
| C47 | C48 | C55 | H57 | 179.9° | 179.7° |
| O59 | C28 | C27 | N29 | 180.0° | 179.9° |
| O59 | C28 | C27 | O26 | 173.9° | 33.5° |
| O59 | C28 | N29 | C30 | 0.5° | 2.3° |
| O59 | C28 | C27 | H29 | 54.0° | 86.5° |
| O59 | C28 | C27 | H30 | 66.2° | 153.6° |
| O59 | C28 | N29 | H31 | 179.5° | 177.6° |
| C42 | N43 | C44 | H49 | 180.0° | 179.9° |
| C42 | N43 | C44 | C45 | 93.3° | 179.7° |
| N43 | C42 | C41 | H48 | 27.9° | 49.7° |
| C42 | N43 | C44 | H50 | 26.8° | 59.7° |
| C42 | N43 | C44 | H51 | 146.6° | 60.1° |
| C44 | N43 | C42 | O57 | 0.1° | 0.4° |
| N43 | C44 | C45 | H50 | 120.1° | 120.1° |
| N43 | C44 | C45 | H51 | 120.1° | 120.1° |
| N43 | C44 | C45 | C46 | 141.6° | 165.5° |
| N43 | C44 | H50 | H51 | 119.8° | 119.8° |
| N36 | C35 | O58 | C30 | 179.5° | 180.0° |
| N36 | C35 | C30 | N29 | 137.5° | 163.9° |
| N36 | C35 | C30 | C31 | 99.4° | 76.5° |
| N36 | C35 | C30 | H32 | 17.7° | 44.2° |
| C35 | N36 | C37 | H42 | 77.3° | 81.0° |
| C35 | N36 | C37 | H43 | 43.8° | 39.9° |
| C35 | N36 | C41 | H48 | 59.9° | 79.4° |
| C71 | C70 | C62 | C63 | 138.9° | 162.0° |
| C71 | C70 | C62 | N61 | 61.2° | 76.9° |
| C70 | C71 | N77 | C02 | 140.1° | 135.4° |
| C70 | C71 | N77 | C05 | 39.8° | 41.6° |
| C71 | C70 | C62 | H61 | 39.1° | 44.5° |
| C62 | C70 | C71 | N77 | 1.5° | 5.3° |
| C70 | C62 | C63 | C69 | 48.1° | 109.6° |
| C70 | C62 | C63 | N61 | 159.6° | 124.7° |
| C70 | C62 | C63 | H61 | 100.1° | 117.6° |
| C70 | C62 | C63 | C64 | 131.7° | 70.7° |
| C70 | C62 | N61 | H61 | 100.2° | 121.3° |
| C70 | C62 | N61 | C06 | 39.2° | 41.8° |
| C70 | C62 | N61 | H59 | 83.3° | 81.0° |
| C69 | C68 | C66 | H64 | 180.0° | 179.5° |
| C69 | C68 | C66 | CL | 180.0° | 179.7° |
| C68 | C69 | C63 | H65 | 180.0° | 179.5° |
| C69 | C68 | C66 | C65 | 0.0° | 0.3° |
| C68 | C69 | C63 | C62 | 179.9° | 179.8° |
| C68 | C69 | C63 | C64 | 0.1° | 0.5° |
| C68 | C66 | CL | C65 | 180.0° | 180.0° |
| C66 | C68 | C69 | C63 | 0.1° | 0.5° |
| C68 | C66 | C65 | C64 | 0.1° | 0.0° |
| C68 | C66 | C65 | H63 | 180.0° | 180.0° |
| C66 | C68 | C69 | H65 | 179.9° | 180.0° |
| O57 | C42 | C41 | H48 | 152.4° | 130.3° |
| O57 | C42 | N43 | H49 | 179.9° | 179.8° |
| CL | C66 | C65 | C64 | 180.0° | 180.0° |
| CL | C66 | C65 | H63 | 0.0° | 0.0° |
| CL | C66 | C68 | H64 | 0.0° | 0.3° |
| C71 | N77 | C02 | C01 | 0.0° | 5.7° |
| C71 | N77 | C02 | C05 | 179.9° | 177.2° |
| C71 | N77 | C02 | N03 | 179.9° | 174.6° |
| C71 | N77 | C05 | C06 | 0.2° | 6.3° |
| C71 | N77 | C05 | N04 | 180.0° | 174.4° |
| C69 | C63 | C62 | C64 | 179.8° | 179.7° |
| C69 | C63 | C64 | C65 | 0.2° | 0.3° |
| C69 | C63 | C62 | N61 | 152.3° | 15.1° |
| C69 | C63 | C62 | H61 | 52.0° | 132.8° |
| C69 | C63 | C64 | H62 | 179.8° | 179.7° |
| C63 | C69 | C68 | H64 | 179.9° | 180.0° |
| C44 | C45 | C46 | C47 | 179.8° | 179.5° |
| C44 | C45 | C46 | O18 | 0.2° | 0.4° |
| C45 | C44 | N43 | H49 | 86.7° | 0.4° |
| C45 | C44 | H50 | H51 | 119.8° | 119.7° |
| C44 | C45 | C56 | H58 | 0.0° | 0.4° |
| C45 | C46 | C47 | O18 | 179.6° | 179.9° |
| C45 | C46 | O18 | C17 | 127.8° | 165.6° |
| C46 | C45 | C44 | H50 | 21.5° | 74.4° |
| C46 | C45 | C44 | H51 | 98.3° | 45.4° |
| C45 | C46 | C47 | H52 | 179.8° | 179.7° |
| C46 | C45 | C56 | H58 | 179.9° | 179.6° |
| C66 | C65 | C64 | C63 | 0.1° | 0.0° |
| C66 | C65 | C64 | H63 | 180.0° | 180.0° |
| C66 | C65 | C64 | H62 | 179.9° | 180.0° |
| C65 | C66 | C68 | H64 | 180.0° | 179.8° |
| C28 | C27 | O26 | H29 | 119.9° | 120.0° |
| C28 | C27 | O26 | H30 | 119.9° | 120.0° |
| C27 | C28 | N29 | C30 | 179.5° | 177.7° |
| C28 | C27 | O26 | C25 | 95.8° | 170.4° |
| C28 | C27 | H29 | H30 | 120.3° | 119.9° |
| C27 | C28 | N29 | H31 | 0.5° | 2.3° |
| N29 | C28 | C27 | O26 | 6.1° | 146.4° |
| C28 | N29 | C30 | C35 | 83.2° | 137.2° |
| C28 | N29 | C30 | H31 | 180.0° | 180.0° |
| C28 | N29 | C30 | C31 | 154.4° | 17.6° |
| N29 | C28 | C27 | H29 | 126.0° | 93.5° |
| N29 | C28 | C27 | H30 | 113.9° | 26.3° |
| C28 | N29 | C30 | H32 | 35.9° | 103.0° |
| C27 | O26 | C25 | C24 | 154.1° | 173.8° |
| C27 | O26 | C25 | H27 | 85.9° | 53.8° |
| C27 | O26 | C25 | H28 | 34.2° | 66.2° |
| O26 | C27 | H29 | H30 | 120.3° | 120.0° |
| C62 | C63 | C64 | C65 | 179.9° | 180.0° |
| C63 | C62 | N61 | H61 | 100.0° | 117.6° |
| C63 | C62 | N61 | C06 | 161.0° | 162.9° |
| C63 | C62 | N61 | H59 | 76.5° | 40.0° |
| C62 | C63 | C64 | H62 | 0.1° | 0.1° |
| C62 | C63 | C69 | H65 | 0.1° | 0.3° |
| C63 | C64 | C65 | H62 | 180.0° | 180.0° |
| C64 | C63 | C62 | N61 | 27.9° | 164.6° |
| C64 | C63 | C62 | H61 | 128.3° | 46.9° |
| C63 | C64 | C65 | H63 | 179.9° | 180.0° |
| C64 | C63 | C69 | H65 | 179.9° | 180.0° |
| C01 | C02 | N77 | N03 | 179.9° | 179.7° |
| C01 | C02 | N77 | C05 | 179.9° | 177.1° |
| C01 | C02 | N03 | N04 | 179.9° | 178.7° |
| C02 | C01 | H12 | H13 | 120.0° | 120.0° |
| C02 | C01 | H12 | H14 | 120.0° | 120.0° |
| C02 | C01 | H13 | H14 | 120.0° | 120.0° |
| O58 | C35 | C30 | N29 | 43.0° | 16.2° |
| O58 | C35 | C30 | C31 | 80.1° | 103.5° |
| O58 | C35 | C30 | H32 | 162.9° | 135.9° |
| C35 | C30 | N29 | C31 | 122.4° | 119.7° |
| C35 | C30 | N29 | H32 | 119.1° | 119.7° |
| C35 | C30 | C31 | H32 | 117.4° | 120.7° |
| C35 | C30 | C31 | C32 | 66.5° | 49.8° |
| C35 | C30 | C31 | C34 | 175.1° | 70.2° |
| C35 | C30 | C31 | C33 | 54.0° | 169.8° |
| C35 | C30 | N29 | H31 | 96.8° | 42.7° |
| C47 | C46 | O18 | C17 | 52.6° | 14.5° |
| C62 | N61 | C06 | H59 | 122.5° | 122.9° |
| C62 | N61 | C06 | C05 | 28.6° | 41.4° |
| C62 | N61 | C06 | C07 | 150.7° | 162.3° |
| C62 | N61 | C06 | H15 | 90.7° | 79.4° |
| C46 | O18 | C17 | C16 | 173.5° | 158.5° |
| C46 | O18 | C17 | H4 | 53.6° | 38.6° |
| C46 | O18 | C17 | H5 | 66.6° | 81.4° |
| O18 | C46 | C47 | H52 | 0.2° | 0.2° |
| C02 | N77 | C05 | C06 | 179.7° | 176.0° |
| C02 | N77 | C05 | N04 | 0.0° | 3.3° |
| N77 | C02 | N03 | N04 | 0.0° | 1.0° |
| N77 | C02 | C01 | H12 | 179.9° | 90.3° |
| N77 | C02 | C01 | H13 | 59.9° | 29.7° |
| N77 | C02 | C01 | H14 | 60.1° | 149.7° |
| C05 | N77 | C02 | N03 | 0.0° | 2.6° |
| N77 | C05 | C06 | N61 | 49.9° | 76.9° |
| N77 | C05 | C06 | N04 | 179.7° | 179.1° |
| N77 | C05 | C06 | C07 | 170.4° | 162.2° |
| N77 | C05 | N04 | N03 | 0.0° | 2.7° |
| N77 | C05 | C06 | H15 | 71.3° | 43.8° |
| N29 | C30 | C31 | H32 | 119.6° | 120.7° |
| N29 | C30 | C31 | C32 | 170.6° | 168.4° |
| N29 | C30 | C31 | C34 | 52.2° | 48.5° |
| N29 | C30 | C31 | C33 | 69.0° | 71.6° |
| C30 | C31 | C32 | C34 | 118.8° | 120.0° |
| C30 | C31 | C32 | C33 | 123.0° | 120.0° |
| C30 | C31 | C34 | C33 | 123.3° | 120.0° |
| C31 | C30 | N29 | H31 | 25.6° | 162.4° |
| C30 | C31 | C32 | H33 | 180.0° | 97.3° |
| C30 | C31 | C32 | H34 | 60.0° | 142.6° |
| C30 | C31 | C32 | H35 | 60.0° | 22.7° |
| C30 | C31 | C33 | H36 | 180.0° | 24.1° |
| C30 | C31 | C33 | H37 | 60.0° | 144.1° |
| C30 | C31 | C33 | H38 | 60.0° | 95.9° |
| C30 | C31 | C34 | H39 | 180.0° | 60.0° |
| C30 | C31 | C34 | H40 | 60.0° | 180.0° |
| C30 | C31 | C34 | H41 | 60.0° | 60.1° |
| C02 | N03 | N04 | C05 | 0.0° | 1.1° |
| N03 | C02 | C01 | H12 | 0.0° | 90.0° |
| N03 | C02 | C01 | H13 | 120.0° | 149.9° |
| N03 | C02 | C01 | H14 | 120.0° | 30.0° |
| N61 | C06 | C05 | C07 | 120.5° | 120.9° |
| N61 | C06 | C05 | H15 | 121.2° | 120.8° |
| N61 | C06 | C05 | N04 | 129.8° | 103.9° |
| N61 | C06 | C07 | H15 | 119.9° | 118.2° |
| N61 | C06 | C07 | C08 | 66.1° | 61.6° |
| N61 | C06 | C07 | H16 | 54.4° | 58.4° |
| N61 | C06 | C07 | H17 | 173.4° | 178.4° |
| C06 | N61 | C62 | H61 | 61.0° | 79.5° |
| O26 | C25 | C24 | H27 | 120.0° | 120.0° |
| O26 | C25 | C24 | H28 | 119.9° | 120.0° |
| O26 | C25 | C24 | O23 | 101.2° | 139.6° |
| O26 | C25 | C24 | H10 | 18.7° | 100.3° |
| O26 | C25 | C24 | H11 | 138.9° | 19.6° |
| O26 | C25 | H27 | H28 | 120.2° | 120.0° |
| C25 | O26 | C27 | H29 | 144.3° | 69.6° |
| C25 | O26 | C27 | H30 | 24.1° | 50.3° |
| C25 | C24 | O23 | C22 | 73.7° | 133.7° |
| C25 | C24 | O23 | H10 | 119.9° | 120.0° |
| C25 | C24 | O23 | H11 | 119.9° | 120.0° |
| C25 | C24 | H10 | H11 | 120.4° | 120.0° |
| C24 | C25 | H27 | H28 | 120.2° | 120.0° |
| C05 | C06 | C07 | H15 | 117.6° | 118.3° |
| C06 | C05 | N04 | N03 | 179.7° | 176.5° |
| C05 | C06 | C07 | C08 | 171.4° | 175.0° |
| C05 | C06 | C07 | H16 | 68.1° | 65.0° |
| C05 | C06 | C07 | H17 | 50.9° | 55.0° |
| C05 | C06 | N61 | H59 | 151.1° | 164.3° |
| N04 | C05 | C06 | C07 | 9.3° | 17.0° |
| N04 | C05 | C06 | H15 | 109.0° | 135.3° |
| C06 | C07 | C08 | O60 | 18.6° | 0.1° |
| C06 | C07 | C08 | H16 | 120.5° | 120.0° |
| C06 | C07 | C08 | H17 | 120.5° | 120.0° |
| C06 | C07 | C08 | N09 | 161.1° | 180.0° |
| C06 | C07 | H16 | H17 | 118.4° | 120.0° |
| C07 | C06 | N61 | H59 | 86.8° | 74.8° |
| O18 | C17 | C16 | H4 | 119.9° | 120.0° |
| O18 | C17 | C16 | H5 | 119.9° | 120.1° |
| O18 | C17 | C16 | O15 | 46.5° | 124.0° |
| O18 | C17 | H4 | H5 | 120.3° | 120.1° |
| O18 | C17 | C16 | H23 | 166.4° | 116.0° |
| O18 | C17 | C16 | H24 | 73.3° | 4.1° |
| C32 | C31 | C34 | C33 | 117.7° | 120.0° |
| C32 | C31 | C30 | H32 | 51.0° | 70.9° |
| C31 | C32 | H33 | H34 | 120.0° | 120.0° |
| C31 | C32 | H33 | H35 | 120.0° | 120.0° |
| C31 | C32 | H34 | H35 | 120.0° | 119.9° |
| C32 | C31 | C33 | H36 | 59.0° | 144.1° |
| C32 | C31 | C33 | H37 | 178.9° | 95.9° |
| C32 | C31 | C33 | H38 | 61.0° | 24.1° |
| C32 | C31 | C34 | H39 | 61.0° | 60.0° |
| C32 | C31 | C34 | H40 | 59.0° | 60.0° |
| C32 | C31 | C34 | H41 | 179.0° | 179.9° |
| C34 | C31 | C30 | H32 | 67.4° | 169.1° |
| C34 | C31 | C32 | H33 | 61.1° | 142.7° |
| C34 | C31 | C32 | H34 | 178.8° | 22.7° |
| C34 | C31 | C32 | H35 | 58.9° | 97.3° |
| C34 | C31 | C33 | H36 | 58.8° | 95.9° |
| C34 | C31 | C33 | H37 | 61.2° | 24.0° |
| C34 | C31 | C33 | H38 | 178.8° | 144.1° |
| C31 | C34 | H39 | H40 | 120.0° | 119.9° |
| C31 | C34 | H39 | H41 | 120.0° | 120.0° |
| C31 | C34 | H40 | H41 | 120.0° | 120.0° |
| C33 | C31 | C30 | H32 | 171.4° | 49.1° |
| C33 | C31 | C32 | H33 | 57.1° | 22.7° |
| C33 | C31 | C32 | H34 | 63.0° | 97.3° |
| C33 | C31 | C32 | H35 | 177.1° | 142.7° |
| C31 | C33 | H36 | H37 | 120.0° | 120.0° |
| C31 | C33 | H36 | H38 | 120.0° | 120.0° |
| C31 | C33 | H37 | H38 | 120.0° | 120.1° |
| C33 | C31 | C34 | H39 | 56.8° | 179.9° |
| C33 | C31 | C34 | H40 | 176.7° | 60.0° |
| C33 | C31 | C34 | H41 | 63.3° | 60.0° |
| O60 | C08 | C07 | N09 | 179.7° | 179.9° |
| O60 | C08 | N09 | C10 | 0.3° | 0.0° |
| O60 | C08 | C07 | H16 | 139.1° | 120.1° |
| O60 | C08 | C07 | H17 | 101.9° | 120.0° |
| O60 | C08 | N09 | H18 | 179.7° | 179.9° |
| O23 | C22 | C21 | H8 | 119.8° | 120.0° |
| O23 | C22 | C21 | H9 | 119.8° | 120.0° |
| O23 | C22 | C21 | O20 | 87.5° | 178.3° |
| O23 | C22 | C21 | H6 | 152.8° | 58.3° |
| O23 | C22 | C21 | H7 | 32.3° | 61.8° |
| O23 | C22 | H8 | H9 | 120.6° | 120.0° |
| C22 | O23 | C24 | H10 | 166.4° | 106.3° |
| C22 | O23 | C24 | H11 | 46.2° | 13.7° |
| C21 | C22 | O23 | C24 | 155.9° | 172.6° |
| C22 | C21 | O20 | H6 | 119.7° | 119.9° |
| C22 | C21 | O20 | H7 | 119.7° | 120.0° |
| C22 | C21 | O20 | C19 | 170.8° | 146.3° |
| C22 | C21 | H6 | H7 | 120.8° | 120.2° |
| C21 | C22 | H8 | H9 | 120.6° | 120.0° |
| C17 | C16 | O15 | H23 | 119.8° | 120.0° |
| C17 | C16 | O15 | H24 | 119.8° | 119.9° |
| C17 | C16 | O15 | C14 | 173.2° | 179.1° |
| C16 | C17 | H4 | H5 | 120.4° | 119.9° |
| C17 | C16 | H23 | H24 | 120.6° | 120.0° |
| C24 | O23 | C22 | H8 | 36.1° | 67.4° |
| C24 | O23 | C22 | H9 | 84.3° | 52.6° |
| O23 | C24 | H10 | H11 | 120.4° | 120.1° |
| O23 | C24 | C25 | H27 | 138.8° | 19.6° |
| O23 | C24 | C25 | H28 | 18.7° | 100.4° |
| C21 | O20 | C19 | C10 | 81.8° | 150.6° |
| O20 | C21 | H6 | H7 | 120.8° | 120.1° |
| O20 | C21 | C22 | H8 | 32.3° | 58.3° |
| O20 | C21 | C22 | H9 | 152.7° | 61.8° |
| C21 | O20 | C19 | H25 | 38.2° | 30.7° |
| C21 | O20 | C19 | H26 | 158.3° | 89.4° |
| C07 | C08 | N09 | C10 | 180.0° | 180.0° |
| C08 | C07 | C06 | H15 | 53.8° | 56.7° |
| C08 | C07 | H16 | H17 | 118.4° | 120.0° |
| C07 | C08 | N09 | H18 | 0.0° | 0.0° |
| C08 | N09 | C10 | H18 | 180.0° | 180.0° |
| C08 | N09 | C10 | C19 | 128.3° | 155.0° |
| C08 | N09 | C10 | C11 | 111.6° | 85.2° |
| C08 | N09 | C10 | H1 | 7.6° | 34.9° |
| N09 | C08 | C07 | H16 | 40.6° | 60.0° |
| N09 | C08 | C07 | H17 | 78.3° | 60.0° |
| C16 | O15 | C14 | C13 | 88.7° | 173.9° |
| O15 | C16 | C17 | H4 | 73.3° | 116.0° |
| O15 | C16 | C17 | H5 | 166.4° | 3.9° |
| C16 | O15 | C14 | H21 | 31.2° | 54.0° |
| C16 | O15 | C14 | H22 | 151.5° | 66.2° |
| O15 | C16 | H23 | H24 | 120.5° | 120.0° |
| O15 | C14 | C13 | O12 | 84.3° | 163.5° |
| O15 | C14 | C13 | H21 | 119.8° | 119.9° |
| O15 | C14 | C13 | H22 | 119.8° | 119.9° |
| O15 | C14 | C13 | H2 | 155.9° | 76.5° |
| O15 | C14 | C13 | H3 | 35.6° | 43.5° |
| O15 | C14 | H21 | H22 | 120.5° | 120.1° |
| C14 | O15 | C16 | H23 | 53.3° | 59.1° |
| C14 | O15 | C16 | H24 | 67.0° | 60.9° |
| O20 | C19 | C10 | N09 | 52.5° | 31.6° |
| O20 | C19 | C10 | H25 | 119.9° | 120.0° |
| O20 | C19 | C10 | H26 | 120.0° | 120.0° |
| O20 | C19 | C10 | C11 | 172.6° | 151.6° |
| O20 | C19 | C10 | H1 | 68.7° | 88.5° |
| C19 | O20 | C21 | H6 | 69.5° | 93.8° |
| C19 | O20 | C21 | H7 | 51.1° | 26.3° |
| O20 | C19 | H25 | H26 | 120.2° | 120.1° |
| N09 | C10 | C19 | C11 | 120.0° | 119.9° |
| N09 | C10 | C19 | H1 | 121.2° | 120.1° |
| N09 | C10 | C11 | H1 | 120.3° | 120.2° |
| N09 | C10 | C11 | O12 | 107.3° | 28.6° |
| N09 | C10 | C11 | H19 | 132.9° | 148.4° |
| N09 | C10 | C11 | H20 | 12.4° | 91.4° |
| N09 | C10 | C19 | H25 | 172.4° | 88.3° |
| N09 | C10 | C19 | H26 | 67.4° | 151.6° |
| C19 | C10 | C11 | H1 | 119.2° | 119.9° |
| C19 | C10 | C11 | O12 | 132.2° | 148.5° |
| C19 | C10 | N09 | H18 | 51.8° | 25.0° |
| C19 | C10 | C11 | H19 | 12.4° | 91.6° |
| C19 | C10 | C11 | H20 | 108.0° | 28.6° |
| C10 | C19 | H25 | H26 | 120.2° | 120.0° |
| C10 | C11 | O12 | C13 | 142.1° | 148.0° |
| C10 | C11 | O12 | H19 | 119.8° | 119.9° |
| C10 | C11 | O12 | H20 | 119.8° | 119.9° |
| C11 | C10 | N09 | H18 | 68.3° | 94.8° |
| C10 | C11 | H19 | H20 | 120.7° | 120.2° |
| C11 | C10 | C19 | H25 | 67.5° | 31.6° |
| C11 | C10 | C19 | H26 | 52.6° | 88.5° |
| O12 | C13 | C14 | H2 | 119.8° | 120.0° |
| O12 | C13 | C14 | H3 | 119.8° | 120.0° |
| O12 | C13 | H2 | H3 | 120.5° | 119.9° |
| C13 | O12 | C11 | H19 | 22.3° | 92.1° |
| C13 | O12 | C11 | H20 | 98.1° | 28.1° |
| O12 | C13 | C14 | H21 | 155.9° | 43.6° |
| O12 | C13 | C14 | H22 | 35.6° | 76.6° |
| C11 | O12 | C13 | C14 | 83.2° | 159.9° |
| O12 | C11 | C10 | H1 | 13.0° | 91.6° |
| C11 | O12 | C13 | H2 | 36.7° | 80.0° |
| C11 | O12 | C13 | H3 | 157.0° | 39.9° |
| O12 | C11 | H19 | H20 | 120.6° | 120.2° |
| C14 | C13 | H2 | H3 | 120.5° | 119.9° |
| C13 | C14 | H21 | H22 | 120.5° | 120.1° |
| H1 | C10 | N09 | H18 | 172.4° | 145.1° |
| H1 | C10 | C11 | H19 | 106.8° | 28.3° |
| H1 | C10 | C11 | H20 | 132.8° | 148.5° |
| H1 | C10 | C19 | H25 | 51.2° | 151.5° |
| H1 | C10 | C19 | H26 | 171.4° | 31.5° |
| H2 | C13 | C14 | H21 | 36.1° | 163.6° |
| H2 | C13 | C14 | H22 | 84.3° | 43.5° |
| H3 | C13 | C14 | H21 | 84.3° | 76.4° |
| H3 | C13 | C14 | H22 | 155.4° | 163.4° |
| H4 | C17 | C16 | H23 | 46.5° | 4.0° |
| H4 | C17 | C16 | H24 | 166.9° | 124.1° |
| H5 | C17 | C16 | H23 | 73.8° | 123.9° |
| H5 | C17 | C16 | H24 | 46.6° | 116.0° |
| H6 | C21 | C22 | H8 | 87.4° | 61.7° |
| H6 | C21 | C22 | H9 | 33.0° | 178.3° |
| H7 | C21 | C22 | H8 | 152.1° | 178.2° |
| H7 | C21 | C22 | H9 | 87.6° | 58.2° |
| H10 | C24 | C25 | H27 | 101.3° | 139.7° |
| H10 | C24 | C25 | H28 | 138.6° | 19.6° |
| H11 | C24 | C25 | H27 | 19.0° | 100.4° |
| H11 | C24 | C25 | H28 | 101.1° | 139.6° |
| H12 | C01 | H13 | H14 | 120.0° | 120.0° |
| H15 | C06 | C07 | H16 | 174.3° | 176.7° |
| H15 | C06 | C07 | H17 | 66.7° | 63.3° |
| H15 | C06 | N61 | H59 | 31.8° | 43.5° |
| H31 | N29 | C30 | H32 | 144.1° | 77.0° |
| H33 | C32 | H34 | H35 | 120.0° | 120.0° |
| H36 | C33 | H37 | H38 | 120.0° | 120.0° |
| H39 | C34 | H40 | H41 | 120.0° | 120.1° |
| H42 | C37 | C38 | H44 | 25.8° | 134.7° |
| H43 | C37 | C38 | H44 | 95.3° | 13.7° |
| H44 | C38 | O39 | H45 | 57.5° | 58.2° |
| H44 | C38 | C40 | H46 | 94.6° | 123.8° |
| H44 | C38 | C40 | H47 | 26.6° | 2.2° |
| H46 | C40 | C41 | H48 | 19.6° | 9.5° |
| H47 | C40 | C41 | H48 | 140.9° | 131.2° |
| H49 | N43 | C44 | H50 | 153.2° | 120.4° |
| H49 | N43 | C44 | H51 | 33.4° | 119.8° |
| H53 | C51 | H54 | H55 | 120.0° | 120.0° |
| H57 | C55 | C56 | H58 | 0.2° | 0.0° |
| H59 | N61 | C62 | H61 | 176.5° | 157.6° |
| H62 | C64 | C65 | H63 | 0.1° | 0.0° |
| H64 | C68 | C69 | H65 | 0.1° | 0.5° |
| H66 | C74 | H67 | H68 | 120.0° | 120.0° |
| H69 | C76 | H70 | H71 | 120.0° | 120.0° |
