XR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.45Å | |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.33Å | 1.34Å | Aromatic |
| C02 | C85 | sing | 1.40Å | 1.41Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
| C85 | N86 | sing | 1.39Å | 1.37Å | |
| C85 | N84 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | N84 | sing | 1.32Å | 1.37Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.37Å | |
| N86 | C87 | sing | 1.40Å | 1.35Å | |
| N06 | C07 | sing | 1.39Å | 1.36Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C83 | sing | 1.39Å | 1.42Å | Aromatic |
| C87 | CA1 | doub | 1.39Å | 1.39Å | Aromatic |
| C87 | C88 | sing | 1.39Å | 1.41Å | Aromatic |
| CA1 | CA0 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.37Å | 1.40Å | Aromatic |
| C83 | C81 | doub | 1.38Å | 1.41Å | Aromatic |
| C88 | C89 | doub | 1.39Å | 1.39Å | Aromatic |
| CA0 | C98 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C81 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C81 | F82 | sing | 1.35Å | 1.30Å | |
| C10 | C11 | sing | 1.47Å | 1.42Å | |
| C89 | C98 | sing | 1.39Å | 1.40Å | Aromatic |
| C89 | N90 | sing | 1.40Å | 1.39Å | |
| C98 | CL99 | sing | 1.74Å | 1.76Å | |
| O93 | S91 | doub | 1.42Å | 1.61Å | |
| O12 | C11 | doub | 1.22Å | 1.28Å | |
| C11 | N13 | sing | 1.35Å | 1.35Å | |
| O33 | C32 | sing | 1.43Å | 1.44Å | |
| O33 | C34 | sing | 1.43Å | 1.46Å | |
| N90 | S91 | sing | 1.66Å | 1.69Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| S91 | O92 | doub | 1.42Å | 1.57Å | |
| S91 | C94 | sing | 1.81Å | 1.82Å | |
| C31 | O30 | sing | 1.43Å | 1.43Å | |
| C95 | C94 | sing | 1.53Å | 1.55Å | |
| N13 | C14 | sing | 1.46Å | 1.44Å | |
| C34 | C35 | sing | 1.53Å | 1.56Å | |
| O30 | C29 | sing | 1.43Å | 1.45Å | |
| O40 | C39 | doub | 1.21Å | 1.28Å | |
| C94 | C96 | sing | 1.53Å | 1.56Å | |
| C94 | C97 | sing | 1.53Å | 1.57Å | |
| C15 | C14 | sing | 1.53Å | 1.58Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C19 | sing | 1.53Å | 1.55Å | |
| C35 | O36 | sing | 1.43Å | 1.45Å | |
| C39 | C38 | sing | 1.51Å | 1.50Å | |
| C39 | N41 | sing | 1.35Å | 1.40Å | |
| C38 | C37 | sing | 1.53Å | 1.56Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| C29 | C28 | sing | 1.53Å | 1.54Å | |
| O36 | C37 | sing | 1.43Å | 1.44Å | |
| C28 | O27 | sing | 1.43Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| C42 | N41 | sing | 1.47Å | 1.45Å | |
| C42 | C43 | sing | 1.53Å | 1.55Å | |
| N41 | C46 | sing | 1.47Å | 1.46Å | |
| C43 | C44 | sing | 1.53Å | 1.55Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | C20 | sing | 1.35Å | 1.40Å | |
| CL63 | C62 | sing | 1.74Å | 1.73Å | |
| O27 | C26 | sing | 1.43Å | 1.46Å | |
| C46 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | N47 | sing | 1.47Å | 1.45Å | |
| C22 | C20 | sing | 1.51Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C20 | O21 | doub | 1.21Å | 1.25Å | |
| C23 | O24 | sing | 1.43Å | 1.47Å | |
| N47 | C48 | sing | 1.35Å | 1.33Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C61 | C62 | doub | 1.38Å | 1.40Å | Aromatic |
| C61 | C60 | sing | 1.38Å | 1.42Å | Aromatic |
| C62 | C64 | sing | 1.39Å | 1.39Å | Aromatic |
| C48 | O49 | doub | 1.22Å | 1.29Å | |
| C48 | C50 | sing | 1.47Å | 1.41Å | |
| C50 | C79 | doub | 1.40Å | 1.44Å | Aromatic |
| C50 | C51 | sing | 1.40Å | 1.36Å | Aromatic |
| F80 | C79 | sing | 1.35Å | 1.30Å | |
| O24 | C25 | sing | 1.43Å | 1.45Å | |
| C60 | C59 | doub | 1.39Å | 1.42Å | Aromatic |
| C79 | C78 | sing | 1.38Å | 1.43Å | Aromatic |
| C51 | C52 | doub | 1.37Å | 1.42Å | Aromatic |
| C64 | N65 | sing | 1.40Å | 1.40Å | |
| C64 | C73 | doub | 1.39Å | 1.40Å | Aromatic |
| N65 | S66 | sing | 1.66Å | 1.69Å | |
| C72 | C69 | sing | 1.53Å | 1.56Å | |
| C78 | C53 | doub | 1.39Å | 1.40Å | Aromatic |
| C52 | C53 | sing | 1.39Å | 1.39Å | Aromatic |
| C53 | N54 | sing | 1.39Å | 1.42Å | |
| C59 | C73 | sing | 1.39Å | 1.40Å | Aromatic |
| C59 | N58 | sing | 1.40Å | 1.36Å | |
| O68 | S66 | doub | 1.42Å | 1.56Å | |
| S66 | C69 | sing | 1.81Å | 1.84Å | |
| S66 | O67 | doub | 1.42Å | 1.53Å | |
| N54 | C55 | sing | 1.39Å | 1.37Å | |
| C69 | C70 | sing | 1.53Å | 1.55Å | |
| C69 | C71 | sing | 1.53Å | 1.57Å | |
| N56 | C55 | doub | 1.32Å | 1.35Å | Aromatic |
| N56 | C57 | sing | 1.33Å | 1.35Å | Aromatic |
| N58 | C57 | sing | 1.39Å | 1.36Å | |
| C55 | N77 | sing | 1.32Å | 1.36Å | Aromatic |
| C57 | C74 | doub | 1.40Å | 1.41Å | Aromatic |
| N77 | C76 | doub | 1.32Å | 1.35Å | Aromatic |
| C74 | C76 | sing | 1.38Å | 1.42Å | Aromatic |
| C74 | C75 | sing | 1.51Å | 1.49Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C46 | H48 | sing | 1.09Å | 1.10Å | |
| C51 | H49 | sing | 1.08Å | 1.08Å | |
| C52 | H50 | sing | 1.08Å | 1.08Å | |
| C60 | H51 | sing | 1.08Å | 1.08Å | |
| C61 | H52 | sing | 1.08Å | 1.08Å | |
| C70 | H53 | sing | 1.09Å | 1.10Å | |
| C70 | H54 | sing | 1.09Å | 1.10Å | |
| C70 | H55 | sing | 1.09Å | 1.10Å | |
| C71 | H56 | sing | 1.09Å | 1.10Å | |
| C71 | H57 | sing | 1.09Å | 1.10Å | |
| C71 | H58 | sing | 1.09Å | 1.10Å | |
| C72 | H59 | sing | 1.09Å | 1.10Å | |
| C72 | H60 | sing | 1.09Å | 1.10Å | |
| C72 | H61 | sing | 1.09Å | 1.10Å | |
| C73 | H62 | sing | 1.08Å | 1.08Å | |
| C75 | H63 | sing | 1.09Å | 1.10Å | |
| C75 | H64 | sing | 1.09Å | 1.10Å | |
| C75 | H65 | sing | 1.09Å | 1.10Å | |
| C76 | H66 | sing | 1.08Å | 1.08Å | |
| C78 | H67 | sing | 1.08Å | 1.08Å | |
| C83 | H68 | sing | 1.08Å | 1.08Å | |
| C88 | H69 | sing | 1.08Å | 1.08Å | |
| C95 | H70 | sing | 1.09Å | 1.10Å | |
| C95 | H71 | sing | 1.09Å | 1.10Å | |
| C95 | H72 | sing | 1.09Å | 1.10Å | |
| C96 | H73 | sing | 1.09Å | 1.10Å | |
| C96 | H74 | sing | 1.09Å | 1.10Å | |
| C96 | H75 | sing | 1.09Å | 1.10Å | |
| C97 | H76 | sing | 1.09Å | 1.10Å | |
| C97 | H77 | sing | 1.09Å | 1.10Å | |
| C97 | H78 | sing | 1.09Å | 1.10Å | |
| CA0 | H79 | sing | 1.08Å | 1.08Å | |
| CA1 | H80 | sing | 1.08Å | 1.08Å | |
| N06 | H81 | sing | 0.97Å | 1.00Å | |
| N13 | H82 | sing | 0.97Å | 1.00Å | |
| N47 | H83 | sing | 0.97Å | 1.00Å | |
| N54 | H84 | sing | 0.97Å | 1.00Å | |
| N58 | H85 | sing | 0.97Å | 1.00Å | |
| N65 | H86 | sing | 0.97Å | 1.00Å | |
| N86 | H87 | sing | 0.97Å | 1.00Å | |
| N90 | H88 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 117.2° | 120.8° |
| C01 | C02 | C85 | 123.5° | 120.8° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C03 | N04 | 118.6° | 119.3° |
| C03 | C02 | C85 | 119.2° | 118.5° |
| C02 | C03 | H12 | 120.7° | 120.4° |
| C03 | N04 | C05 | 122.3° | 120.9° |
| N04 | C03 | H12 | 120.7° | 120.4° |
| C02 | C85 | N86 | 117.2° | 120.5° |
| C02 | C85 | N84 | 120.1° | 119.0° |
| N04 | C05 | N84 | 120.0° | 121.7° |
| N04 | C05 | N06 | 121.8° | 119.2° |
| N86 | C85 | N84 | 122.7° | 120.5° |
| C85 | N86 | C87 | 126.4° | 120.0° |
| C85 | N86 | H87 | 116.8° | 120.0° |
| C85 | N84 | C05 | 119.8° | 120.6° |
| N84 | C05 | N06 | 117.9° | 119.2° |
| C05 | N06 | C07 | 127.7° | 120.0° |
| C05 | N06 | H81 | 116.2° | 120.0° |
| N86 | C87 | CA1 | 116.6° | 120.0° |
| N86 | C87 | C88 | 124.4° | 120.0° |
| C87 | N86 | H87 | 116.8° | 120.0° |
| N06 | C07 | C08 | 110.6° | 119.9° |
| N06 | C07 | C83 | 130.6° | 119.9° |
| C07 | N06 | H81 | 116.1° | 120.0° |
| C08 | C07 | C83 | 118.8° | 120.2° |
| C07 | C08 | C09 | 121.4° | 120.2° |
| C07 | C08 | H13 | 119.3° | 119.9° |
| C07 | C83 | C81 | 119.0° | 119.9° |
| C07 | C83 | H68 | 120.5° | 120.1° |
| CA1 | C87 | C88 | 118.9° | 120.0° |
| C87 | CA1 | CA0 | 120.2° | 120.1° |
| C87 | CA1 | H80 | 119.9° | 120.0° |
| C87 | C88 | C89 | 121.8° | 119.8° |
| C87 | C88 | H69 | 119.1° | 120.1° |
| CA1 | CA0 | C98 | 120.6° | 120.1° |
| CA1 | CA0 | H79 | 119.7° | 119.9° |
| CA0 | CA1 | H80 | 119.9° | 119.9° |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C09 | C08 | H13 | 119.3° | 119.9° |
| C08 | C09 | H14 | 119.8° | 120.0° |
| C83 | C81 | C10 | 122.2° | 119.8° |
| C83 | C81 | F82 | 116.0° | 120.1° |
| C81 | C83 | H68 | 120.5° | 120.0° |
| C88 | C89 | C98 | 119.3° | 119.9° |
| C88 | C89 | N90 | 123.4° | 120.0° |
| C89 | C88 | H69 | 119.1° | 120.1° |
| CA0 | C98 | C89 | 119.2° | 120.1° |
| CA0 | C98 | CL99 | 118.9° | 119.9° |
| C98 | CA0 | H79 | 119.7° | 120.0° |
| C09 | C10 | C81 | 117.9° | 119.8° |
| C09 | C10 | C11 | 119.9° | 120.1° |
| C10 | C09 | H14 | 119.8° | 120.0° |
| C10 | C81 | F82 | 121.8° | 120.1° |
| C81 | C10 | C11 | 121.9° | 120.1° |
| C10 | C11 | O12 | 117.1° | 120.0° |
| C10 | C11 | N13 | 123.8° | 120.0° |
| C98 | C89 | N90 | 117.2° | 120.1° |
| C89 | C98 | CL99 | 121.9° | 120.0° |
| C89 | N90 | S91 | 130.2° | 120.0° |
| C89 | N90 | H88 | 104.0° | 120.0° |
| O93 | S91 | N90 | 110.0° | 104.3° |
| O93 | S91 | O92 | 114.6° | 121.0° |
| O93 | S91 | C94 | 108.8° | 110.5° |
| O12 | C11 | N13 | 119.0° | 120.0° |
| C11 | N13 | C14 | 117.9° | 120.0° |
| C11 | N13 | H82 | 121.0° | 120.0° |
| C32 | O33 | C34 | 116.1° | 114.0° |
| O33 | C32 | C31 | 107.2° | 109.5° |
| O33 | C32 | H30 | 110.0° | 109.5° |
| O33 | C32 | H31 | 110.0° | 109.5° |
| O33 | C34 | C35 | 113.0° | 109.4° |
| O33 | C34 | H32 | 108.6° | 109.5° |
| O33 | C34 | H33 | 108.6° | 109.4° |
| N90 | S91 | O92 | 110.1° | 104.3° |
| N90 | S91 | C94 | 109.0° | 104.4° |
| S91 | N90 | H88 | 104.1° | 120.0° |
| C32 | C31 | O30 | 107.6° | 109.4° |
| C32 | C31 | H28 | 109.9° | 109.5° |
| C32 | C31 | H29 | 109.9° | 109.5° |
| C31 | C32 | H30 | 110.1° | 109.5° |
| C31 | C32 | H31 | 110.1° | 109.5° |
| O92 | S91 | C94 | 104.1° | 110.6° |
| S91 | C94 | C95 | 107.4° | 109.5° |
| S91 | C94 | C96 | 105.4° | 109.5° |
| S91 | C94 | C97 | 110.0° | 109.5° |
| C31 | O30 | C29 | 114.2° | 114.0° |
| O30 | C31 | H28 | 110.0° | 109.5° |
| O30 | C31 | H29 | 109.9° | 109.4° |
| C95 | C94 | C96 | 114.1° | 109.5° |
| C95 | C94 | C97 | 111.4° | 109.4° |
| C94 | C95 | H70 | 109.5° | 109.4° |
| C94 | C95 | H71 | 109.5° | 109.5° |
| C94 | C95 | H72 | 109.5° | 109.4° |
| N13 | C14 | C15 | 108.7° | 109.5° |
| N13 | C14 | C19 | 111.6° | 109.5° |
| N13 | C14 | H15 | 109.0° | 109.4° |
| C14 | N13 | H82 | 121.0° | 120.0° |
| C34 | C35 | O36 | 108.7° | 109.5° |
| C35 | C34 | H32 | 108.6° | 109.5° |
| C35 | C34 | H33 | 108.6° | 109.5° |
| C34 | C35 | H34 | 109.7° | 109.4° |
| C34 | C35 | H35 | 109.7° | 109.5° |
| O30 | C29 | C28 | 111.2° | 109.5° |
| O30 | C29 | H26 | 109.0° | 109.5° |
| O30 | C29 | H27 | 109.0° | 109.5° |
| O40 | C39 | C38 | 116.3° | 120.0° |
| O40 | C39 | N41 | 119.0° | 120.0° |
| C96 | C94 | C97 | 108.4° | 109.5° |
| C94 | C96 | H73 | 109.5° | 109.4° |
| C94 | C96 | H74 | 109.5° | 109.5° |
| C94 | C96 | H75 | 109.5° | 109.5° |
| C94 | C97 | H76 | 109.5° | 109.4° |
| C94 | C97 | H77 | 109.5° | 109.5° |
| C94 | C97 | H78 | 109.4° | 109.5° |
| C14 | C15 | C16 | 113.2° | 109.3° |
| C15 | C14 | C19 | 112.4° | 109.5° |
| C14 | C15 | H1 | 108.5° | 109.5° |
| C14 | C15 | H2 | 108.5° | 109.5° |
| C15 | C14 | H15 | 107.4° | 109.5° |
| C15 | C16 | N17 | 109.7° | 108.8° |
| C16 | C15 | H1 | 108.5° | 109.5° |
| C16 | C15 | H2 | 108.6° | 109.5° |
| C15 | C16 | H16 | 109.4° | 109.6° |
| C15 | C16 | H17 | 109.4° | 109.6° |
| C14 | C19 | C18 | 110.8° | 109.3° |
| C19 | C14 | H15 | 107.6° | 109.4° |
| C14 | C19 | H20 | 109.1° | 109.5° |
| C14 | C19 | H21 | 109.1° | 109.5° |
| C35 | O36 | C37 | 117.5° | 114.0° |
| O36 | C35 | H34 | 109.7° | 109.5° |
| O36 | C35 | H35 | 109.6° | 109.5° |
| C38 | C39 | N41 | 124.7° | 120.0° |
| C39 | C38 | C37 | 118.8° | 109.5° |
| C39 | C38 | H38 | 107.1° | 109.5° |
| C39 | C38 | H39 | 107.1° | 109.5° |
| C39 | N41 | C42 | 120.8° | 120.6° |
| C39 | N41 | C46 | 124.1° | 120.6° |
| C38 | C37 | O36 | 109.1° | 109.5° |
| C38 | C37 | H36 | 109.5° | 109.5° |
| C38 | C37 | H37 | 109.6° | 109.5° |
| C37 | C38 | H38 | 107.1° | 109.5° |
| C37 | C38 | H39 | 107.1° | 109.5° |
| C16 | N17 | C18 | 116.8° | 118.7° |
| C16 | N17 | C20 | 120.3° | 120.6° |
| N17 | C16 | H16 | 109.4° | 109.6° |
| N17 | C16 | H17 | 109.4° | 109.6° |
| C29 | C28 | O27 | 109.6° | 109.4° |
| C29 | C28 | H7 | 109.5° | 109.5° |
| C29 | C28 | H8 | 109.4° | 109.5° |
| C28 | C29 | H26 | 109.0° | 109.5° |
| C28 | C29 | H27 | 109.0° | 109.5° |
| O36 | C37 | H36 | 109.6° | 109.4° |
| O36 | C37 | H37 | 109.5° | 109.5° |
| C28 | O27 | C26 | 115.4° | 114.0° |
| O27 | C28 | H7 | 109.4° | 109.4° |
| O27 | C28 | H8 | 109.4° | 109.5° |
| C19 | C18 | N17 | 112.2° | 108.8° |
| C19 | C18 | H18 | 108.8° | 109.6° |
| C19 | C18 | H19 | 108.8° | 109.6° |
| C18 | C19 | H20 | 109.1° | 109.6° |
| C18 | C19 | H21 | 109.1° | 109.5° |
| N41 | C42 | C43 | 111.6° | 108.8° |
| C42 | N41 | C46 | 115.1° | 118.8° |
| N41 | C42 | H40 | 108.9° | 109.6° |
| N41 | C42 | H41 | 108.9° | 109.5° |
| C42 | C43 | C44 | 108.4° | 109.3° |
| C43 | C42 | H40 | 109.0° | 109.6° |
| C43 | C42 | H41 | 108.9° | 109.6° |
| C42 | C43 | H42 | 109.8° | 109.5° |
| C42 | C43 | H43 | 109.7° | 109.5° |
| N41 | C46 | C45 | 109.4° | 108.7° |
| N41 | C46 | H47 | 109.5° | 109.5° |
| N41 | C46 | H48 | 109.5° | 109.7° |
| C43 | C44 | C45 | 112.4° | 109.5° |
| C43 | C44 | N47 | 115.9° | 109.5° |
| C44 | C43 | H42 | 109.7° | 109.5° |
| C44 | C43 | H43 | 109.7° | 109.5° |
| C43 | C44 | H44 | 106.9° | 109.4° |
| C18 | N17 | C20 | 122.9° | 120.7° |
| N17 | C18 | H18 | 108.8° | 109.5° |
| N17 | C18 | H19 | 108.8° | 109.7° |
| N17 | C20 | C22 | 125.0° | 120.0° |
| N17 | C20 | O21 | 119.1° | 120.0° |
| CL63 | C62 | C61 | 116.2° | 120.0° |
| CL63 | C62 | C64 | 122.1° | 120.0° |
| O27 | C26 | C25 | 111.3° | 109.5° |
| O27 | C26 | H5 | 109.0° | 109.5° |
| O27 | C26 | H6 | 109.0° | 109.5° |
| C46 | C45 | C44 | 108.6° | 109.3° |
| C46 | C45 | H45 | 109.7° | 109.4° |
| C46 | C45 | H46 | 109.7° | 109.6° |
| C45 | C46 | H47 | 109.5° | 109.6° |
| C45 | C46 | H48 | 109.5° | 109.6° |
| C45 | C44 | N47 | 106.1° | 109.5° |
| C45 | C44 | H44 | 107.1° | 109.5° |
| C44 | C45 | H45 | 109.7° | 109.5° |
| C44 | C45 | H46 | 109.7° | 109.5° |
| C44 | N47 | C48 | 120.9° | 119.9° |
| N47 | C44 | H44 | 108.1° | 109.5° |
| C44 | N47 | H83 | 119.5° | 120.0° |
| C20 | C22 | C23 | 115.5° | 109.5° |
| C22 | C20 | O21 | 115.9° | 120.0° |
| C20 | C22 | H3 | 107.9° | 109.5° |
| C20 | C22 | H4 | 107.9° | 109.5° |
| C22 | C23 | O24 | 106.7° | 109.5° |
| C23 | C22 | H3 | 107.9° | 109.5° |
| C23 | C22 | H4 | 107.9° | 109.5° |
| C22 | C23 | H22 | 110.2° | 109.5° |
| C22 | C23 | H23 | 110.2° | 109.5° |
| C23 | O24 | C25 | 111.5° | 114.0° |
| O24 | C23 | H22 | 110.2° | 109.5° |
| O24 | C23 | H23 | 110.2° | 109.4° |
| N47 | C48 | O49 | 118.5° | 120.1° |
| N47 | C48 | C50 | 122.8° | 119.9° |
| C48 | N47 | H83 | 119.6° | 120.1° |
| C26 | C25 | O24 | 111.0° | 109.5° |
| C25 | C26 | H5 | 109.0° | 109.4° |
| C25 | C26 | H6 | 109.0° | 109.5° |
| C26 | C25 | H24 | 109.1° | 109.5° |
| C26 | C25 | H25 | 109.1° | 109.5° |
| C62 | C61 | C60 | 118.6° | 120.2° |
| C61 | C62 | C64 | 121.6° | 120.0° |
| C62 | C61 | H52 | 120.7° | 119.9° |
| C61 | C60 | C59 | 119.6° | 120.1° |
| C61 | C60 | H51 | 120.2° | 120.0° |
| C60 | C61 | H52 | 120.7° | 119.9° |
| C62 | C64 | N65 | 117.7° | 120.0° |
| C62 | C64 | C73 | 120.1° | 120.0° |
| O49 | C48 | C50 | 117.0° | 120.0° |
| C48 | C50 | C79 | 126.4° | 120.0° |
| C48 | C50 | C51 | 114.1° | 120.2° |
| C79 | C50 | C51 | 118.8° | 119.8° |
| C50 | C79 | F80 | 122.2° | 120.1° |
| C50 | C79 | C78 | 123.8° | 119.8° |
| C50 | C51 | C52 | 117.5° | 120.1° |
| C50 | C51 | H49 | 121.3° | 119.9° |
| F80 | C79 | C78 | 114.0° | 120.1° |
| O24 | C25 | H24 | 109.1° | 109.4° |
| O24 | C25 | H25 | 109.1° | 109.5° |
| C60 | C59 | C73 | 120.4° | 119.9° |
| C60 | C59 | N58 | 123.6° | 120.0° |
| C59 | C60 | H51 | 120.2° | 119.9° |
| C79 | C78 | C53 | 115.6° | 120.0° |
| C79 | C78 | H67 | 122.2° | 120.0° |
| C51 | C52 | C53 | 124.7° | 120.2° |
| C52 | C51 | H49 | 121.3° | 120.0° |
| C51 | C52 | H50 | 117.6° | 119.9° |
| N65 | C64 | C73 | 122.2° | 120.0° |
| C64 | N65 | S66 | 128.4° | 120.0° |
| C64 | N65 | H86 | 104.6° | 120.0° |
| C64 | C73 | C59 | 119.7° | 119.9° |
| C64 | C73 | H62 | 120.2° | 120.1° |
| N65 | S66 | O68 | 108.2° | 104.2° |
| N65 | S66 | C69 | 106.1° | 104.5° |
| N65 | S66 | O67 | 108.3° | 104.3° |
| S66 | N65 | H86 | 104.6° | 120.0° |
| C72 | C69 | S66 | 108.8° | 109.5° |
| C72 | C69 | C70 | 114.2° | 109.5° |
| C72 | C69 | C71 | 111.9° | 109.4° |
| C69 | C72 | H59 | 109.5° | 109.4° |
| C69 | C72 | H60 | 109.5° | 109.5° |
| C69 | C72 | H61 | 109.5° | 109.5° |
| C78 | C53 | C52 | 119.5° | 120.2° |
| C78 | C53 | N54 | 127.1° | 119.9° |
| C53 | C78 | H67 | 122.2° | 120.0° |
| C52 | C53 | N54 | 112.6° | 119.9° |
| C53 | C52 | H50 | 117.7° | 119.9° |
| C53 | N54 | C55 | 126.8° | 120.0° |
| C53 | N54 | H84 | 116.6° | 120.0° |
| C73 | C59 | N58 | 116.0° | 120.0° |
| C59 | C73 | H62 | 120.2° | 120.0° |
| C59 | N58 | C57 | 127.6° | 120.0° |
| C59 | N58 | H85 | 116.2° | 120.0° |
| O68 | S66 | C69 | 106.2° | 110.5° |
| O68 | S66 | O67 | 115.6° | 121.0° |
| C69 | S66 | O67 | 112.0° | 110.6° |
| S66 | C69 | C70 | 106.7° | 109.5° |
| S66 | C69 | C71 | 106.4° | 109.5° |
| N54 | C55 | N56 | 122.7° | 119.1° |
| N54 | C55 | N77 | 116.4° | 119.2° |
| C55 | N54 | H84 | 116.6° | 120.0° |
| C70 | C69 | C71 | 108.5° | 109.5° |
| C69 | C70 | H53 | 109.5° | 109.5° |
| C69 | C70 | H54 | 109.4° | 109.5° |
| C69 | C70 | H55 | 109.5° | 109.5° |
| C69 | C71 | H56 | 109.5° | 109.5° |
| C69 | C71 | H57 | 109.5° | 109.5° |
| C69 | C71 | H58 | 109.5° | 109.4° |
| C55 | N56 | C57 | 121.7° | 120.6° |
| N56 | C55 | N77 | 120.6° | 121.7° |
| N56 | C57 | N58 | 121.5° | 120.5° |
| N56 | C57 | C74 | 120.4° | 119.0° |
| N58 | C57 | C74 | 118.1° | 120.5° |
| C57 | N58 | H85 | 116.2° | 120.0° |
| C55 | N77 | C76 | 119.4° | 120.9° |
| C57 | C74 | C76 | 115.7° | 118.5° |
| C57 | C74 | C75 | 123.2° | 120.7° |
| N77 | C76 | C74 | 122.2° | 119.3° |
| N77 | C76 | H66 | 118.9° | 120.4° |
| C76 | C74 | C75 | 121.2° | 120.8° |
| C74 | C76 | H66 | 118.9° | 120.3° |
| C74 | C75 | H63 | 109.5° | 109.5° |
| C74 | C75 | H64 | 109.5° | 109.5° |
| C74 | C75 | H65 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.8° |
| H18 | C18 | H19 | 109.5° | 109.6° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H24 | C25 | H25 | 109.5° | 109.4° |
| H26 | C29 | H27 | 109.5° | 109.4° |
| H28 | C31 | H29 | 109.4° | 109.5° |
| H30 | C32 | H31 | 109.5° | 109.4° |
| H32 | C34 | H33 | 109.5° | 109.5° |
| H34 | C35 | H35 | 109.5° | 109.5° |
| H36 | C37 | H37 | 109.5° | 109.5° |
| H38 | C38 | H39 | 109.5° | 109.5° |
| H40 | C42 | H41 | 109.5° | 109.7° |
| H42 | C43 | H43 | 109.5° | 109.5° |
| H45 | C45 | H46 | 109.5° | 109.5° |
| H47 | C46 | H48 | 109.5° | 109.6° |
| H53 | C70 | H54 | 109.5° | 109.4° |
| H53 | C70 | H55 | 109.5° | 109.5° |
| H54 | C70 | H55 | 109.5° | 109.5° |
| H56 | C71 | H57 | 109.5° | 109.5° |
| H56 | C71 | H58 | 109.4° | 109.5° |
| H57 | C71 | H58 | 109.5° | 109.5° |
| H59 | C72 | H60 | 109.5° | 109.4° |
| H59 | C72 | H61 | 109.5° | 109.5° |
| H60 | C72 | H61 | 109.5° | 109.5° |
| H63 | C75 | H64 | 109.5° | 109.5° |
| H63 | C75 | H65 | 109.5° | 109.5° |
| H64 | C75 | H65 | 109.5° | 109.4° |
| H70 | C95 | H71 | 109.5° | 109.5° |
| H70 | C95 | H72 | 109.5° | 109.5° |
| H71 | C95 | H72 | 109.4° | 109.5° |
| H73 | C96 | H74 | 109.5° | 109.4° |
| H73 | C96 | H75 | 109.4° | 109.4° |
| H74 | C96 | H75 | 109.5° | 109.5° |
| H76 | C97 | H77 | 109.5° | 109.5° |
| H76 | C97 | H78 | 109.5° | 109.5° |
| H77 | C97 | H78 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C85 | 177.5° | 179.7° |
| C01 | C02 | C03 | N04 | 179.1° | 180.0° |
| C01 | C02 | C85 | N86 | 3.2° | 0.0° |
| C01 | C02 | C85 | N84 | 177.6° | 180.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 0.9° | 0.0° |
| C02 | C03 | N04 | H12 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 1.2° | 0.0° |
| C03 | C02 | C85 | N86 | 179.5° | 179.7° |
| C03 | C02 | C85 | N84 | 0.3° | 0.3° |
| C03 | C02 | C01 | H9 | 88.8° | 89.7° |
| C03 | C02 | C01 | H10 | 151.2° | 30.3° |
| C03 | C02 | C01 | H11 | 31.1° | 150.3° |
| N04 | C03 | C02 | C85 | 1.6° | 0.3° |
| C03 | N04 | C05 | N84 | 0.7° | 0.3° |
| C03 | N04 | C05 | N06 | 174.6° | 180.0° |
| C02 | C85 | N86 | N84 | 179.2° | 180.0° |
| C02 | C85 | N84 | C05 | 1.6° | 0.0° |
| C02 | C85 | N86 | C87 | 166.1° | 174.3° |
| C85 | C02 | C01 | H9 | 88.5° | 90.0° |
| C85 | C02 | C01 | H10 | 31.5° | 150.0° |
| C85 | C02 | C01 | H11 | 151.5° | 30.0° |
| C85 | C02 | C03 | H12 | 178.4° | 179.7° |
| C02 | C85 | N86 | H87 | 13.9° | 5.7° |
| N04 | C05 | N84 | C85 | 2.1° | 0.3° |
| N04 | C05 | N84 | N06 | 174.2° | 179.7° |
| N04 | C05 | N06 | C07 | 174.6° | 5.5° |
| C05 | N04 | C03 | H12 | 178.8° | 180.0° |
| N04 | C05 | N06 | H81 | 5.4° | 174.6° |
| N86 | C85 | N84 | C05 | 177.6° | 180.0° |
| C85 | N86 | C87 | H87 | 180.0° | 180.0° |
| C85 | N86 | C87 | CA1 | 164.4° | 34.1° |
| C85 | N86 | C87 | C88 | 20.0° | 145.6° |
| C85 | N84 | C05 | N06 | 176.3° | 180.0° |
| N84 | C85 | N86 | C87 | 14.8° | 5.6° |
| N84 | C85 | N86 | H87 | 165.2° | 174.4° |
| N84 | C05 | N06 | C07 | 11.3° | 174.8° |
| N84 | C05 | N06 | H81 | 168.7° | 5.1° |
| C05 | N06 | C07 | H81 | 180.0° | 179.9° |
| C05 | N06 | C07 | C08 | 178.2° | 28.5° |
| C05 | N06 | C07 | C83 | 0.7° | 151.2° |
| N86 | C87 | CA1 | C88 | 175.9° | 179.7° |
| N86 | C87 | CA1 | CA0 | 175.7° | 179.7° |
| N86 | C87 | C88 | C89 | 177.8° | 179.7° |
| N86 | C87 | C88 | H69 | 2.3° | 0.3° |
| N86 | C87 | CA1 | H80 | 4.3° | 0.3° |
| N06 | C07 | C08 | C83 | 179.1° | 179.7° |
| N06 | C07 | C08 | C09 | 177.5° | 180.0° |
| N06 | C07 | C83 | C81 | 178.9° | 179.9° |
| N06 | C07 | C08 | H13 | 2.5° | 0.3° |
| N06 | C07 | C83 | H68 | 1.1° | 0.3° |
| C07 | C08 | C09 | H13 | 180.0° | 179.7° |
| C08 | C07 | C83 | C81 | 0.1° | 0.3° |
| C07 | C08 | C09 | C10 | 5.9° | 0.0° |
| C07 | C08 | C09 | H14 | 174.1° | 180.0° |
| C08 | C07 | C83 | H68 | 179.9° | 180.0° |
| C08 | C07 | N06 | H81 | 1.8° | 151.4° |
| C83 | C07 | C08 | C09 | 3.4° | 0.3° |
| C07 | C83 | C81 | H68 | 180.0° | 179.8° |
| C07 | C83 | C81 | C10 | 0.9° | 0.0° |
| C07 | C83 | C81 | F82 | 177.9° | 180.0° |
| C83 | C07 | C08 | H13 | 176.6° | 180.0° |
| C83 | C07 | N06 | H81 | 179.3° | 28.9° |
| C87 | CA1 | CA0 | H80 | 180.0° | 179.9° |
| CA1 | C87 | C88 | C89 | 2.2° | 0.0° |
| C87 | CA1 | CA0 | C98 | 1.1° | 0.0° |
| CA1 | C87 | C88 | H69 | 177.8° | 180.0° |
| C87 | CA1 | CA0 | H79 | 178.9° | 180.0° |
| CA1 | C87 | N86 | H87 | 15.6° | 145.9° |
| C88 | C87 | CA1 | CA0 | 0.2° | 0.0° |
| C87 | C88 | C89 | H69 | 180.0° | 180.0° |
| C87 | C88 | C89 | C98 | 3.7° | 0.0° |
| C87 | C88 | C89 | N90 | 179.1° | 180.0° |
| C88 | C87 | CA1 | H80 | 179.8° | 180.0° |
| C88 | C87 | N86 | H87 | 160.0° | 34.4° |
| CA1 | CA0 | C98 | H79 | 180.0° | 180.0° |
| CA1 | CA0 | C98 | C89 | 0.3° | 0.0° |
| CA1 | CA0 | C98 | CL99 | 178.2° | 180.0° |
| C08 | C09 | C10 | H14 | 180.0° | 180.0° |
| C08 | C09 | C10 | C81 | 4.7° | 0.2° |
| C08 | C09 | C10 | C11 | 178.7° | 180.0° |
| C83 | C81 | C10 | C09 | 1.4° | 0.3° |
| C83 | C81 | C10 | F82 | 178.8° | 179.9° |
| C83 | C81 | C10 | C11 | 175.2° | 180.0° |
| C88 | C89 | C98 | CA0 | 2.6° | 0.0° |
| C88 | C89 | C98 | N90 | 177.4° | 179.9° |
| C88 | C89 | C98 | CL99 | 175.8° | 180.0° |
| C88 | C89 | N90 | S91 | 37.8° | 35.7° |
| C88 | C89 | N90 | H88 | 84.8° | 144.3° |
| CA0 | C98 | C89 | CL99 | 178.5° | 180.0° |
| CA0 | C98 | C89 | N90 | 179.9° | 180.0° |
| C98 | CA0 | CA1 | H80 | 178.9° | 180.0° |
| C09 | C10 | C81 | C11 | 173.8° | 179.7° |
| C09 | C10 | C81 | F82 | 179.8° | 179.8° |
| C09 | C10 | C11 | O12 | 68.6° | 180.0° |
| C09 | C10 | C11 | N13 | 115.5° | 0.0° |
| C10 | C09 | C08 | H13 | 174.1° | 179.7° |
| C81 | C10 | C11 | O12 | 105.0° | 0.3° |
| C81 | C10 | C11 | N13 | 70.9° | 179.8° |
| C81 | C10 | C09 | H14 | 175.2° | 179.8° |
| C10 | C81 | C83 | H68 | 179.1° | 179.7° |
| F82 | C81 | C10 | C11 | 6.0° | 0.1° |
| F82 | C81 | C83 | H68 | 2.1° | 0.2° |
| C10 | C11 | O12 | N13 | 176.1° | 179.9° |
| C10 | C11 | N13 | C14 | 178.2° | 180.0° |
| C11 | C10 | C09 | H14 | 1.3° | 0.0° |
| C10 | C11 | N13 | H82 | 1.8° | 0.0° |
| C98 | C89 | N90 | S91 | 139.5° | 144.4° |
| C98 | C89 | C88 | H69 | 176.4° | 180.0° |
| C89 | C98 | CA0 | H79 | 179.7° | 180.0° |
| C98 | C89 | N90 | H88 | 97.9° | 35.6° |
| N90 | C89 | C98 | CL99 | 1.6° | 0.0° |
| C89 | N90 | S91 | O93 | 26.3° | 178.7° |
| C89 | N90 | S91 | H88 | 122.7° | 180.0° |
| C89 | N90 | S91 | O92 | 153.6° | 50.9° |
| C89 | N90 | S91 | C94 | 92.8° | 65.3° |
| N90 | C89 | C88 | H69 | 0.9° | 0.1° |
| CL99 | C98 | CA0 | H79 | 1.8° | 0.0° |
| O93 | S91 | N90 | O92 | 127.2° | 127.8° |
| O93 | S91 | N90 | C94 | 119.2° | 116.0° |
| O93 | S91 | O92 | C94 | 118.7° | 131.5° |
| O93 | S91 | C94 | C95 | 64.1° | 68.4° |
| O93 | S91 | C94 | C96 | 57.9° | 51.6° |
| O93 | S91 | C94 | C97 | 174.6° | 171.6° |
| O93 | S91 | N90 | H88 | 96.3° | 1.3° |
| O12 | C11 | N13 | C14 | 2.4° | 0.1° |
| O12 | C11 | N13 | H82 | 177.6° | 180.0° |
| C11 | N13 | C14 | H82 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 82.7° | 155.0° |
| C11 | N13 | C14 | C19 | 152.7° | 84.9° |
| C11 | N13 | C14 | H15 | 34.0° | 35.0° |
| O33 | C32 | C31 | H30 | 119.6° | 120.0° |
| O33 | C32 | C31 | H31 | 119.6° | 120.1° |
| O33 | C32 | C31 | O30 | 147.4° | 65.0° |
| C32 | O33 | C34 | C35 | 85.4° | 180.0° |
| O33 | C32 | C31 | H28 | 92.9° | 175.0° |
| O33 | C32 | C31 | H29 | 27.6° | 54.9° |
| O33 | C32 | H30 | H31 | 121.0° | 120.0° |
| C32 | O33 | C34 | H32 | 35.2° | 60.0° |
| C32 | O33 | C34 | H33 | 154.1° | 60.0° |
| C34 | O33 | C32 | C31 | 53.6° | 180.0° |
| O33 | C34 | C35 | H32 | 120.5° | 120.1° |
| O33 | C34 | C35 | H33 | 120.5° | 119.9° |
| O33 | C34 | C35 | O36 | 107.2° | 65.0° |
| C34 | O33 | C32 | H30 | 66.0° | 60.0° |
| C34 | O33 | C32 | H31 | 173.3° | 59.9° |
| O33 | C34 | H32 | H33 | 118.4° | 120.0° |
| O33 | C34 | C35 | H34 | 132.9° | 175.0° |
| O33 | C34 | C35 | H35 | 12.6° | 55.1° |
| N90 | S91 | O92 | C94 | 116.7° | 111.7° |
| N90 | S91 | C94 | C95 | 55.9° | 180.0° |
| N90 | S91 | C94 | C96 | 177.9° | 60.0° |
| N90 | S91 | C94 | C97 | 65.5° | 60.0° |
| C32 | C31 | O30 | H28 | 119.7° | 120.0° |
| C32 | C31 | O30 | H29 | 119.7° | 120.0° |
| C32 | C31 | O30 | C29 | 84.0° | 180.0° |
| C32 | C31 | H28 | H29 | 120.8° | 120.1° |
| C31 | C32 | H30 | H31 | 121.1° | 120.0° |
| O92 | S91 | C94 | C95 | 173.4° | 68.3° |
| O92 | S91 | C94 | C96 | 64.7° | 171.7° |
| O92 | S91 | C94 | C97 | 52.0° | 51.6° |
| O92 | S91 | N90 | H88 | 30.9° | 129.1° |
| S91 | C94 | C95 | C96 | 116.4° | 120.0° |
| S91 | C94 | C95 | C97 | 120.5° | 119.9° |
| S91 | C94 | C96 | C97 | 117.7° | 120.0° |
| S91 | C94 | C95 | H70 | 180.0° | 60.0° |
| S91 | C94 | C95 | H71 | 60.0° | 60.0° |
| S91 | C94 | C95 | H72 | 60.0° | 180.0° |
| S91 | C94 | C96 | H73 | 180.0° | 60.0° |
| S91 | C94 | C96 | H74 | 60.0° | 60.0° |
| S91 | C94 | C96 | H75 | 60.0° | 179.9° |
| S91 | C94 | C97 | H76 | 180.0° | 180.0° |
| S91 | C94 | C97 | H77 | 60.0° | 60.0° |
| S91 | C94 | C97 | H78 | 60.0° | 60.1° |
| C94 | S91 | N90 | H88 | 144.5° | 114.7° |
| C31 | O30 | C29 | C28 | 159.4° | 180.0° |
| C31 | O30 | C29 | H26 | 80.3° | 60.0° |
| C31 | O30 | C29 | H27 | 39.1° | 59.9° |
| O30 | C31 | H28 | H29 | 120.9° | 120.0° |
| O30 | C31 | C32 | H30 | 27.7° | 175.0° |
| O30 | C31 | C32 | H31 | 93.0° | 55.1° |
| C95 | C94 | C96 | C97 | 124.7° | 120.0° |
| C94 | C95 | H70 | H71 | 120.0° | 120.0° |
| C94 | C95 | H70 | H72 | 120.0° | 119.9° |
| C94 | C95 | H71 | H72 | 120.0° | 120.0° |
| C95 | C94 | C96 | H73 | 62.4° | 180.0° |
| C95 | C94 | C96 | H74 | 57.6° | 60.0° |
| C95 | C94 | C96 | H75 | 177.6° | 60.1° |
| C95 | C94 | C97 | H76 | 61.0° | 60.0° |
| C95 | C94 | C97 | H77 | 179.0° | 60.0° |
| C95 | C94 | C97 | H78 | 59.0° | 180.0° |
| N13 | C14 | C15 | C19 | 124.1° | 120.1° |
| N13 | C14 | C15 | H15 | 117.8° | 119.9° |
| N13 | C14 | C15 | C16 | 74.5° | 178.6° |
| N13 | C14 | C19 | H15 | 119.5° | 119.9° |
| N13 | C14 | C19 | C18 | 75.1° | 178.6° |
| N13 | C14 | C15 | H1 | 165.0° | 58.6° |
| N13 | C14 | C15 | H2 | 46.1° | 61.5° |
| N13 | C14 | C19 | H20 | 45.1° | 61.4° |
| N13 | C14 | C19 | H21 | 164.7° | 58.6° |
| C34 | C35 | O36 | H34 | 119.9° | 120.0° |
| C34 | C35 | O36 | H35 | 119.9° | 120.0° |
| C34 | C35 | O36 | C37 | 154.3° | 180.0° |
| C35 | C34 | H32 | H33 | 118.4° | 120.0° |
| C34 | C35 | H34 | H35 | 120.4° | 120.0° |
| O30 | C29 | C28 | H26 | 120.3° | 120.0° |
| O30 | C29 | C28 | H27 | 120.3° | 120.1° |
| O30 | C29 | C28 | O27 | 166.1° | 65.1° |
| O30 | C29 | C28 | H7 | 74.0° | 175.0° |
| O30 | C29 | C28 | H8 | 46.1° | 54.9° |
| O30 | C29 | H26 | H27 | 119.2° | 120.0° |
| C29 | O30 | C31 | H28 | 156.3° | 60.0° |
| C29 | O30 | C31 | H29 | 35.7° | 60.0° |
| O40 | C39 | C38 | N41 | 179.2° | 180.0° |
| O40 | C39 | C38 | C37 | 123.4° | 0.0° |
| O40 | C39 | N41 | C42 | 0.2° | 0.0° |
| O40 | C39 | N41 | C46 | 177.9° | 180.0° |
| O40 | C39 | C38 | H38 | 115.2° | 120.0° |
| O40 | C39 | C38 | H39 | 2.1° | 120.0° |
| C96 | C94 | C95 | H70 | 63.6° | 60.0° |
| C96 | C94 | C95 | H71 | 176.4° | 180.0° |
| C96 | C94 | C95 | H72 | 56.5° | 60.0° |
| C94 | C96 | H73 | H74 | 120.0° | 120.0° |
| C94 | C96 | H73 | H75 | 120.0° | 120.0° |
| C94 | C96 | H74 | H75 | 120.0° | 120.1° |
| C96 | C94 | C97 | H76 | 65.2° | 59.9° |
| C96 | C94 | C97 | H77 | 54.8° | 180.0° |
| C96 | C94 | C97 | H78 | 174.7° | 60.0° |
| C97 | C94 | C95 | H70 | 59.5° | 180.0° |
| C97 | C94 | C95 | H71 | 60.5° | 60.0° |
| C97 | C94 | C95 | H72 | 179.5° | 60.1° |
| C97 | C94 | C96 | H73 | 62.2° | 60.0° |
| C97 | C94 | C96 | H74 | 177.7° | 180.0° |
| C97 | C94 | C96 | H75 | 57.7° | 59.9° |
| C94 | C97 | H76 | H77 | 120.0° | 120.1° |
| C94 | C97 | H76 | H78 | 120.0° | 120.0° |
| C94 | C97 | H77 | H78 | 120.0° | 120.0° |
| C14 | C15 | C16 | H1 | 120.5° | 119.9° |
| C14 | C15 | C16 | H2 | 120.6° | 119.9° |
| C15 | C14 | C19 | H15 | 118.0° | 120.0° |
| C14 | C15 | C16 | N17 | 51.2° | 54.6° |
| C15 | C14 | C19 | C18 | 47.4° | 61.3° |
| C14 | C15 | H1 | H2 | 118.3° | 120.1° |
| C14 | C15 | C16 | H16 | 171.2° | 65.1° |
| C14 | C15 | C16 | H17 | 68.8° | 174.4° |
| C15 | C14 | C19 | H20 | 167.6° | 58.7° |
| C15 | C14 | C19 | H21 | 72.8° | 178.7° |
| C15 | C14 | N13 | H82 | 97.2° | 25.0° |
| C16 | C15 | C14 | C19 | 49.6° | 61.3° |
| C15 | C16 | N17 | H16 | 120.0° | 119.7° |
| C15 | C16 | N17 | H17 | 120.0° | 119.8° |
| C15 | C16 | N17 | C18 | 55.9° | 53.6° |
| C15 | C16 | N17 | C20 | 124.0° | 126.4° |
| C16 | C15 | H1 | H2 | 118.3° | 120.1° |
| C16 | C15 | C14 | H15 | 167.8° | 58.7° |
| C15 | C16 | H16 | H17 | 119.9° | 120.4° |
| C14 | C19 | C18 | H20 | 120.2° | 120.0° |
| C14 | C19 | C18 | H21 | 120.2° | 120.0° |
| C14 | C19 | C18 | N17 | 49.6° | 54.7° |
| C19 | C14 | C15 | H1 | 71.0° | 178.7° |
| C19 | C14 | C15 | H2 | 170.1° | 58.6° |
| C14 | C19 | C18 | H18 | 70.8° | 174.4° |
| C14 | C19 | C18 | H19 | 170.0° | 65.3° |
| C14 | C19 | H20 | H21 | 119.4° | 120.0° |
| C19 | C14 | N13 | H82 | 27.3° | 95.1° |
| C35 | O36 | C37 | C38 | 35.7° | 180.0° |
| O36 | C35 | C34 | H32 | 13.3° | 175.0° |
| O36 | C35 | C34 | H33 | 132.3° | 54.9° |
| O36 | C35 | H34 | H35 | 120.3° | 120.0° |
| C35 | O36 | C37 | H36 | 84.2° | 60.0° |
| C35 | O36 | C37 | H37 | 155.6° | 59.9° |
| C39 | C38 | C37 | H38 | 121.3° | 120.0° |
| C39 | C38 | C37 | H39 | 121.3° | 120.1° |
| C39 | C38 | C37 | O36 | 115.3° | 180.0° |
| C38 | C39 | N41 | C42 | 179.3° | 180.0° |
| C38 | C39 | N41 | C46 | 3.0° | 0.0° |
| C39 | C38 | C37 | H36 | 4.7° | 60.0° |
| C39 | C38 | C37 | H37 | 124.8° | 60.0° |
| C39 | C38 | H38 | H39 | 115.7° | 120.0° |
| N41 | C39 | C38 | C37 | 57.4° | 180.0° |
| C39 | N41 | C42 | C46 | 177.9° | 180.0° |
| C39 | N41 | C42 | C43 | 125.2° | 126.4° |
| C39 | N41 | C46 | C45 | 121.9° | 126.4° |
| N41 | C39 | C38 | H38 | 64.0° | 60.0° |
| N41 | C39 | C38 | H39 | 178.7° | 60.0° |
| C39 | N41 | C42 | H40 | 114.5° | 6.6° |
| C39 | N41 | C42 | H41 | 4.9° | 113.9° |
| C39 | N41 | C46 | H47 | 1.9° | 113.8° |
| C39 | N41 | C46 | H48 | 118.1° | 6.5° |
| C38 | C37 | O36 | H36 | 119.9° | 120.0° |
| C38 | C37 | O36 | H37 | 119.9° | 120.1° |
| C38 | C37 | H36 | H37 | 120.2° | 120.1° |
| C37 | C38 | H38 | H39 | 115.8° | 120.0° |
| C16 | N17 | C18 | C19 | 56.1° | 53.6° |
| C16 | N17 | C18 | C20 | 179.8° | 180.0° |
| C16 | N17 | C20 | C22 | 0.1° | 180.0° |
| C16 | N17 | C20 | O21 | 179.5° | 0.0° |
| N17 | C16 | C15 | H1 | 69.3° | 174.6° |
| N17 | C16 | C15 | H2 | 171.8° | 65.3° |
| N17 | C16 | H16 | H17 | 119.9° | 120.4° |
| C16 | N17 | C18 | H18 | 64.3° | 173.4° |
| C16 | N17 | C18 | H19 | 176.5° | 66.3° |
| C29 | C28 | O27 | H7 | 120.0° | 120.0° |
| C29 | C28 | O27 | H8 | 120.0° | 120.0° |
| C29 | C28 | O27 | C26 | 44.7° | 180.0° |
| C29 | C28 | H7 | H8 | 120.0° | 120.1° |
| C28 | C29 | H26 | H27 | 119.2° | 120.0° |
| C37 | O36 | C35 | H34 | 85.8° | 60.0° |
| C37 | O36 | C35 | H35 | 34.4° | 60.0° |
| O36 | C37 | H36 | H37 | 120.2° | 119.9° |
| O36 | C37 | C38 | H38 | 123.4° | 60.0° |
| O36 | C37 | C38 | H39 | 6.1° | 60.0° |
| C28 | O27 | C26 | C25 | 133.9° | 180.0° |
| C28 | O27 | C26 | H5 | 13.7° | 60.0° |
| C28 | O27 | C26 | H6 | 105.8° | 60.0° |
| O27 | C28 | H7 | H8 | 119.9° | 120.0° |
| O27 | C28 | C29 | H26 | 45.8° | 175.0° |
| O27 | C28 | C29 | H27 | 73.7° | 55.0° |
| C19 | C18 | N17 | H18 | 120.4° | 119.8° |
| C19 | C18 | N17 | H19 | 120.4° | 119.9° |
| C19 | C18 | N17 | C20 | 123.7° | 126.3° |
| C18 | C19 | C14 | H15 | 165.4° | 58.7° |
| C19 | C18 | H18 | H19 | 118.8° | 120.3° |
| C18 | C19 | H20 | H21 | 119.4° | 120.1° |
| N41 | C42 | C43 | H40 | 120.3° | 119.8° |
| N41 | C42 | C43 | H41 | 120.3° | 119.7° |
| N41 | C42 | C43 | C44 | 50.9° | 54.6° |
| C42 | N41 | C46 | C45 | 60.3° | 53.6° |
| N41 | C42 | H40 | H41 | 119.0° | 120.3° |
| N41 | C42 | C43 | H42 | 170.7° | 174.5° |
| N41 | C42 | C43 | H43 | 68.9° | 65.4° |
| C42 | N41 | C46 | H47 | 179.7° | 66.2° |
| C42 | N41 | C46 | H48 | 59.7° | 173.4° |
| C43 | C42 | N41 | C46 | 56.9° | 53.6° |
| C42 | C43 | C44 | H42 | 119.9° | 119.9° |
| C42 | C43 | C44 | H43 | 119.8° | 120.0° |
| C42 | C43 | C44 | C45 | 53.2° | 61.4° |
| C42 | C43 | C44 | N47 | 175.4° | 178.6° |
| C43 | C42 | H40 | H41 | 119.0° | 120.4° |
| C42 | C43 | H42 | H43 | 120.5° | 120.1° |
| C42 | C43 | C44 | H44 | 64.0° | 58.6° |
| N41 | C46 | C45 | H47 | 120.0° | 119.7° |
| N41 | C46 | C45 | H48 | 120.0° | 119.9° |
| N41 | C46 | C45 | C44 | 58.3° | 54.7° |
| C46 | N41 | C42 | H40 | 63.4° | 173.4° |
| C46 | N41 | C42 | H41 | 177.2° | 66.2° |
| N41 | C46 | C45 | H45 | 61.6° | 174.5° |
| N41 | C46 | C45 | H46 | 178.2° | 65.3° |
| N41 | C46 | H47 | H48 | 120.0° | 120.4° |
| C43 | C44 | C45 | C46 | 57.7° | 61.4° |
| C43 | C44 | C45 | N47 | 127.6° | 120.0° |
| C43 | C44 | C45 | H44 | 117.1° | 120.0° |
| C43 | C44 | N47 | H44 | 119.9° | 120.0° |
| C43 | C44 | N47 | C48 | 80.8° | 155.0° |
| C44 | C43 | C42 | H40 | 69.4° | 174.4° |
| C44 | C43 | C42 | H41 | 171.2° | 65.1° |
| C44 | C43 | H42 | H43 | 120.5° | 120.1° |
| C43 | C44 | C45 | H45 | 62.1° | 178.7° |
| C43 | C44 | C45 | H46 | 177.6° | 58.6° |
| C43 | C44 | N47 | H83 | 99.2° | 25.0° |
| C18 | N17 | C20 | C22 | 179.7° | 0.0° |
| C18 | N17 | C20 | O21 | 0.3° | 180.0° |
| C18 | N17 | C16 | H16 | 175.9° | 66.1° |
| C18 | N17 | C16 | H17 | 64.2° | 173.4° |
| N17 | C18 | H18 | H19 | 118.7° | 120.4° |
| N17 | C18 | C19 | H20 | 169.8° | 65.3° |
| N17 | C18 | C19 | H21 | 70.6° | 174.6° |
| N17 | C20 | C22 | O21 | 179.4° | 179.9° |
| N17 | C20 | C22 | C23 | 97.0° | 180.0° |
| N17 | C20 | C22 | H3 | 142.2° | 60.0° |
| N17 | C20 | C22 | H4 | 23.9° | 60.0° |
| C20 | N17 | C16 | H16 | 3.9° | 113.9° |
| C20 | N17 | C16 | H17 | 116.0° | 6.6° |
| C20 | N17 | C18 | H18 | 115.8° | 6.6° |
| C20 | N17 | C18 | H19 | 3.3° | 113.7° |
| CL63 | C62 | C61 | C64 | 176.5° | 179.9° |
| CL63 | C62 | C61 | C60 | 177.1° | 179.9° |
| CL63 | C62 | C64 | N65 | 0.3° | 0.0° |
| CL63 | C62 | C64 | C73 | 177.6° | 179.9° |
| CL63 | C62 | C61 | H52 | 2.8° | 0.0° |
| O27 | C26 | C25 | H5 | 120.3° | 120.0° |
| O27 | C26 | C25 | H6 | 120.3° | 120.0° |
| O27 | C26 | C25 | O24 | 72.0° | 65.0° |
| O27 | C26 | H5 | H6 | 119.2° | 120.0° |
| C26 | O27 | C28 | H7 | 164.7° | 60.0° |
| C26 | O27 | C28 | H8 | 75.3° | 60.0° |
| O27 | C26 | C25 | H24 | 167.8° | 175.0° |
| O27 | C26 | C25 | H25 | 48.2° | 55.0° |
| C46 | C45 | C44 | H45 | 119.9° | 119.9° |
| C46 | C45 | C44 | H46 | 119.9° | 120.0° |
| C46 | C45 | C44 | N47 | 174.7° | 178.6° |
| C46 | C45 | C44 | H44 | 59.3° | 58.6° |
| C46 | C45 | H45 | H46 | 120.4° | 120.1° |
| C45 | C46 | H47 | H48 | 120.1° | 120.3° |
| C45 | C44 | N47 | H44 | 114.6° | 120.0° |
| C45 | C44 | N47 | C48 | 153.7° | 85.0° |
| C45 | C44 | C43 | H42 | 173.1° | 178.7° |
| C45 | C44 | C43 | H43 | 66.6° | 58.6° |
| C44 | C45 | H45 | H46 | 120.4° | 120.1° |
| C44 | C45 | C46 | H47 | 178.3° | 65.1° |
| C44 | C45 | C46 | H48 | 61.7° | 174.5° |
| C45 | C44 | N47 | H83 | 26.3° | 95.1° |
| C44 | N47 | C48 | H83 | 180.0° | 179.9° |
| C44 | N47 | C48 | O49 | 6.9° | 0.1° |
| C44 | N47 | C48 | C50 | 171.6° | 180.0° |
| N47 | C44 | C43 | H42 | 64.7° | 58.7° |
| N47 | C44 | C43 | H43 | 55.6° | 61.4° |
| N47 | C44 | C45 | H45 | 65.5° | 58.7° |
| N47 | C44 | C45 | H46 | 54.8° | 61.4° |
| C20 | C22 | C23 | H3 | 120.9° | 120.0° |
| C20 | C22 | C23 | H4 | 120.9° | 120.0° |
| C20 | C22 | C23 | O24 | 55.9° | 180.0° |
| C20 | C22 | H3 | H4 | 117.2° | 120.0° |
| C20 | C22 | C23 | H22 | 175.5° | 60.0° |
| C20 | C22 | C23 | H23 | 63.7° | 60.0° |
| C23 | C22 | C20 | O21 | 83.6° | 0.0° |
| C22 | C23 | O24 | H22 | 119.6° | 120.0° |
| C22 | C23 | O24 | H23 | 119.6° | 120.0° |
| C22 | C23 | O24 | C25 | 169.9° | 180.0° |
| C23 | C22 | H3 | H4 | 117.3° | 120.0° |
| C22 | C23 | H22 | H23 | 121.3° | 120.0° |
| O21 | C20 | C22 | H3 | 37.2° | 120.0° |
| O21 | C20 | C22 | H4 | 155.5° | 120.0° |
| C23 | O24 | C25 | C26 | 29.3° | 180.0° |
| O24 | C23 | C22 | H3 | 64.9° | 60.0° |
| O24 | C23 | C22 | H4 | 176.8° | 60.0° |
| O24 | C23 | H22 | H23 | 121.3° | 120.0° |
| C23 | O24 | C25 | H24 | 91.0° | 60.0° |
| C23 | O24 | C25 | H25 | 149.5° | 60.0° |
| N47 | C48 | O49 | C50 | 165.6° | 180.0° |
| N47 | C48 | C50 | C79 | 17.2° | 180.0° |
| N47 | C48 | C50 | C51 | 172.8° | 0.3° |
| C48 | N47 | C44 | H44 | 39.1° | 35.0° |
| C26 | C25 | O24 | H24 | 120.2° | 120.0° |
| C26 | C25 | O24 | H25 | 120.2° | 120.0° |
| C25 | C26 | H5 | H6 | 119.2° | 120.0° |
| C26 | C25 | H24 | H25 | 119.3° | 120.0° |
| C62 | C61 | C60 | H52 | 180.0° | 180.0° |
| C62 | C61 | C60 | C59 | 0.3° | 0.0° |
| C61 | C62 | C64 | N65 | 176.6° | 180.0° |
| C61 | C62 | C64 | C73 | 1.3° | 0.0° |
| C62 | C61 | C60 | H51 | 179.7° | 180.0° |
| C60 | C61 | C62 | C64 | 0.6° | 0.0° |
| C61 | C60 | C59 | H51 | 180.0° | 180.0° |
| C61 | C60 | C59 | C73 | 0.6° | 0.0° |
| C61 | C60 | C59 | N58 | 178.8° | 179.7° |
| C62 | C64 | N65 | C73 | 177.8° | 180.0° |
| C62 | C64 | N65 | S66 | 147.1° | 144.2° |
| C62 | C64 | C73 | C59 | 1.6° | 0.0° |
| C64 | C62 | C61 | H52 | 179.4° | 180.0° |
| C62 | C64 | C73 | H62 | 178.4° | 179.8° |
| C62 | C64 | N65 | H86 | 90.4° | 35.8° |
| O49 | C48 | C50 | C79 | 147.7° | 0.0° |
| O49 | C48 | C50 | C51 | 22.3° | 179.7° |
| O49 | C48 | N47 | H83 | 173.1° | 180.0° |
| C48 | C50 | C79 | C51 | 169.6° | 179.7° |
| C48 | C50 | C79 | F80 | 7.5° | 0.0° |
| C48 | C50 | C79 | C78 | 170.8° | 179.7° |
| C48 | C50 | C51 | C52 | 173.9° | 180.0° |
| C48 | C50 | C51 | H49 | 6.1° | 0.0° |
| C50 | C48 | N47 | H83 | 8.4° | 0.1° |
| C50 | C79 | F80 | C78 | 178.4° | 179.7° |
| C79 | C50 | C51 | C52 | 3.1° | 0.3° |
| C50 | C79 | C78 | C53 | 2.8° | 0.6° |
| C79 | C50 | C51 | H49 | 176.9° | 179.7° |
| C50 | C79 | C78 | H67 | 177.2° | 179.7° |
| C51 | C50 | C79 | F80 | 177.1° | 179.7° |
| C51 | C50 | C79 | C78 | 1.2° | 0.6° |
| C50 | C51 | C52 | H49 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 1.3° | 0.0° |
| C50 | C51 | C52 | H50 | 178.7° | 180.0° |
| F80 | C79 | C78 | C53 | 178.9° | 179.7° |
| F80 | C79 | C78 | H67 | 1.1° | 0.0° |
| O24 | C25 | C26 | H5 | 48.2° | 175.0° |
| O24 | C25 | C26 | H6 | 167.7° | 55.0° |
| C25 | O24 | C23 | H22 | 50.4° | 60.0° |
| C25 | O24 | C23 | H23 | 70.5° | 60.0° |
| O24 | C25 | H24 | H25 | 119.3° | 120.0° |
| C60 | C59 | C73 | C64 | 1.3° | 0.0° |
| C60 | C59 | C73 | N58 | 179.5° | 179.7° |
| C60 | C59 | N58 | C57 | 30.1° | 34.4° |
| C59 | C60 | C61 | H52 | 179.7° | 179.9° |
| C60 | C59 | C73 | H62 | 178.7° | 179.8° |
| C60 | C59 | N58 | H85 | 149.9° | 145.6° |
| C79 | C78 | C53 | H67 | 180.0° | 179.7° |
| C79 | C78 | C53 | C52 | 4.5° | 0.3° |
| C79 | C78 | C53 | N54 | 173.7° | 179.7° |
| C51 | C52 | C53 | C78 | 2.8° | 0.0° |
| C51 | C52 | C53 | H50 | 180.0° | 180.0° |
| C51 | C52 | C53 | N54 | 173.4° | 179.9° |
| C64 | N65 | S66 | H86 | 122.5° | 180.0° |
| N65 | C64 | C73 | C59 | 176.2° | 179.9° |
| C64 | N65 | S66 | O68 | 136.5° | 179.5° |
| C64 | N65 | S66 | C69 | 109.8° | 64.4° |
| C64 | N65 | S66 | O67 | 10.6° | 51.7° |
| N65 | C64 | C73 | H62 | 3.8° | 0.2° |
| C73 | C64 | N65 | S66 | 35.1° | 35.8° |
| C64 | C73 | C59 | H62 | 180.0° | 179.8° |
| C64 | C73 | C59 | N58 | 178.2° | 179.7° |
| C73 | C64 | N65 | H86 | 87.4° | 144.3° |
| N65 | S66 | C69 | C72 | 54.5° | 180.0° |
| N65 | S66 | O68 | C69 | 113.5° | 111.7° |
| N65 | S66 | O68 | O67 | 121.6° | 116.7° |
| N65 | S66 | C69 | O67 | 118.0° | 111.6° |
| N65 | S66 | C69 | C70 | 69.1° | 60.0° |
| N65 | S66 | C69 | C71 | 175.2° | 60.0° |
| C72 | C69 | S66 | O68 | 60.4° | 68.4° |
| C72 | C69 | S66 | C70 | 123.6° | 120.0° |
| C72 | C69 | S66 | C71 | 120.6° | 120.0° |
| C72 | C69 | S66 | O67 | 172.5° | 68.4° |
| C72 | C69 | C70 | C71 | 125.5° | 120.0° |
| C72 | C69 | C70 | H53 | 180.0° | 180.0° |
| C72 | C69 | C70 | H54 | 60.0° | 60.1° |
| C72 | C69 | C70 | H55 | 60.0° | 60.0° |
| C72 | C69 | C71 | H56 | 180.0° | 60.0° |
| C72 | C69 | C71 | H57 | 60.0° | 60.0° |
| C72 | C69 | C71 | H58 | 60.0° | 180.0° |
| C69 | C72 | H59 | H60 | 120.0° | 120.0° |
| C69 | C72 | H59 | H61 | 120.0° | 120.0° |
| C69 | C72 | H60 | H61 | 120.0° | 120.0° |
| C78 | C53 | C52 | N54 | 170.6° | 179.9° |
| C78 | C53 | N54 | C55 | 1.8° | 144.4° |
| C78 | C53 | C52 | H50 | 177.2° | 179.9° |
| C78 | C53 | N54 | H84 | 178.2° | 35.6° |
| C52 | C53 | N54 | C55 | 167.9° | 35.7° |
| C53 | C52 | C51 | H49 | 178.8° | 180.0° |
| C52 | C53 | C78 | H67 | 175.5° | 180.0° |
| C52 | C53 | N54 | H84 | 12.1° | 144.3° |
| C53 | N54 | C55 | H84 | 180.0° | 180.0° |
| C53 | N54 | C55 | N56 | 27.3° | 176.7° |
| C53 | N54 | C55 | N77 | 158.4° | 3.5° |
| N54 | C53 | C52 | H50 | 6.6° | 0.0° |
| N54 | C53 | C78 | H67 | 6.3° | 0.1° |
| C73 | C59 | N58 | C57 | 150.5° | 145.9° |
| C73 | C59 | C60 | H51 | 179.4° | 180.0° |
| C73 | C59 | N58 | H85 | 29.5° | 34.1° |
| C59 | N58 | C57 | N56 | 5.3° | 5.4° |
| C59 | N58 | C57 | H85 | 180.0° | 180.0° |
| C59 | N58 | C57 | C74 | 177.5° | 174.4° |
| N58 | C59 | C60 | H51 | 1.2° | 0.3° |
| N58 | C59 | C73 | H62 | 1.8° | 0.1° |
| O68 | S66 | C69 | O67 | 127.0° | 136.8° |
| O68 | S66 | C69 | C70 | 176.0° | 51.6° |
| O68 | S66 | C69 | C71 | 60.2° | 171.6° |
| O68 | S66 | N65 | H86 | 101.0° | 0.5° |
| S66 | C69 | C70 | C71 | 114.3° | 120.0° |
| S66 | C69 | C70 | H53 | 59.8° | 60.0° |
| S66 | C69 | C70 | H54 | 60.2° | 60.0° |
| S66 | C69 | C70 | H55 | 179.8° | 180.0° |
| S66 | C69 | C71 | H56 | 61.4° | 180.0° |
| S66 | C69 | C71 | H57 | 178.6° | 60.0° |
| S66 | C69 | C71 | H58 | 58.6° | 60.0° |
| S66 | C69 | C72 | H59 | 180.0° | 60.0° |
| S66 | C69 | C72 | H60 | 60.0° | 59.9° |
| S66 | C69 | C72 | H61 | 60.0° | 180.0° |
| C69 | S66 | N65 | H86 | 12.6° | 115.5° |
| O67 | S66 | C69 | C70 | 48.9° | 171.6° |
| O67 | S66 | C69 | C71 | 66.8° | 51.6° |
| O67 | S66 | N65 | H86 | 133.0° | 128.3° |
| N54 | C55 | N56 | N77 | 174.1° | 179.8° |
| N54 | C55 | N56 | C57 | 175.3° | 179.7° |
| N54 | C55 | N77 | C76 | 177.7° | 180.0° |
| C69 | C70 | H53 | H54 | 120.0° | 120.0° |
| C69 | C70 | H53 | H55 | 120.0° | 120.1° |
| C69 | C70 | H54 | H55 | 120.0° | 120.0° |
| C70 | C69 | C71 | H56 | 53.2° | 60.0° |
| C70 | C69 | C71 | H57 | 66.9° | 180.0° |
| C70 | C69 | C71 | H58 | 173.1° | 60.0° |
| C70 | C69 | C72 | H59 | 61.0° | 60.1° |
| C70 | C69 | C72 | H60 | 59.1° | 180.0° |
| C70 | C69 | C72 | H61 | 179.0° | 60.0° |
| C71 | C69 | C70 | H53 | 54.5° | 60.1° |
| C71 | C69 | C70 | H54 | 174.5° | 180.0° |
| C71 | C69 | C70 | H55 | 65.5° | 60.0° |
| C69 | C71 | H56 | H57 | 120.0° | 120.0° |
| C69 | C71 | H56 | H58 | 120.0° | 119.9° |
| C69 | C71 | H57 | H58 | 120.0° | 119.9° |
| C71 | C69 | C72 | H59 | 62.8° | 180.0° |
| C71 | C69 | C72 | H60 | 177.2° | 60.0° |
| C71 | C69 | C72 | H61 | 57.2° | 60.0° |
| C55 | N56 | C57 | N58 | 178.4° | 179.7° |
| C55 | N56 | C57 | C74 | 1.2° | 0.1° |
| N56 | C55 | N77 | C76 | 3.3° | 0.2° |
| N56 | C55 | N54 | H84 | 152.7° | 3.4° |
| N56 | C57 | N58 | C74 | 177.2° | 179.8° |
| C57 | N56 | C55 | N77 | 1.1° | 0.1° |
| N56 | C57 | C74 | C76 | 1.4° | 0.2° |
| N56 | C57 | C74 | C75 | 178.1° | 180.0° |
| N56 | C57 | N58 | H85 | 174.7° | 174.6° |
| N58 | C57 | C74 | C76 | 178.7° | 180.0° |
| N58 | C57 | C74 | C75 | 0.9° | 0.2° |
| C55 | N77 | C76 | C74 | 3.0° | 0.5° |
| C55 | N77 | C76 | H66 | 177.0° | 180.0° |
| N77 | C55 | N54 | H84 | 21.6° | 176.4° |
| C57 | C74 | C76 | N77 | 0.7° | 0.5° |
| C57 | C74 | C76 | C75 | 179.6° | 179.8° |
| C57 | C74 | C75 | H63 | 89.8° | 90.0° |
| C57 | C74 | C75 | H64 | 150.2° | 150.0° |
| C57 | C74 | C75 | H65 | 30.2° | 30.0° |
| C57 | C74 | C76 | H66 | 179.4° | 180.0° |
| C74 | C57 | N58 | H85 | 2.5° | 5.6° |
| N77 | C76 | C74 | H66 | 180.0° | 179.5° |
| N77 | C76 | C74 | C75 | 179.7° | 179.7° |
| C76 | C74 | C75 | H63 | 89.8° | 90.3° |
| C76 | C74 | C75 | H64 | 30.2° | 29.7° |
| C76 | C74 | C75 | H65 | 150.2° | 149.7° |
| C74 | C75 | H63 | H64 | 120.0° | 120.0° |
| C74 | C75 | H63 | H65 | 120.0° | 120.0° |
| C74 | C75 | H64 | H65 | 120.0° | 120.0° |
| C75 | C74 | C76 | H66 | 0.3° | 0.2° |
| H1 | C15 | C14 | H15 | 47.2° | 61.3° |
| H1 | C15 | C16 | H16 | 50.7° | 54.8° |
| H1 | C15 | C16 | H17 | 170.6° | 65.6° |
| H2 | C15 | C14 | H15 | 71.7° | 178.6° |
| H2 | C15 | C16 | H16 | 68.2° | 175.0° |
| H2 | C15 | C16 | H17 | 51.7° | 54.5° |
| H3 | C22 | C23 | H22 | 54.6° | 180.0° |
| H3 | C22 | C23 | H23 | 175.5° | 60.0° |
| H4 | C22 | C23 | H22 | 63.6° | 60.0° |
| H4 | C22 | C23 | H23 | 57.2° | 179.9° |
| H5 | C26 | C25 | H24 | 72.0° | 55.0° |
| H5 | C26 | C25 | H25 | 168.5° | 65.0° |
| H6 | C26 | C25 | H24 | 47.5° | 65.0° |
| H6 | C26 | C25 | H25 | 72.1° | 175.0° |
| H7 | C28 | C29 | H26 | 165.8° | 55.0° |
| H7 | C28 | C29 | H27 | 46.3° | 64.9° |
| H8 | C28 | C29 | H26 | 74.2° | 65.0° |
| H8 | C28 | C29 | H27 | 166.3° | 175.0° |
| H9 | C01 | H10 | H11 | 120.0° | 119.9° |
| H13 | C08 | C09 | H14 | 5.9° | 0.2° |
| H15 | C14 | C19 | H20 | 74.4° | 178.7° |
| H15 | C14 | C19 | H21 | 45.2° | 61.3° |
| H15 | C14 | N13 | H82 | 146.1° | 145.0° |
| H18 | C18 | C19 | H20 | 49.4° | 54.4° |
| H18 | C18 | C19 | H21 | 169.0° | 65.6° |
| H19 | C18 | C19 | H20 | 69.8° | 174.7° |
| H19 | C18 | C19 | H21 | 49.8° | 54.6° |
| H28 | C31 | C32 | H30 | 147.5° | 55.0° |
| H28 | C31 | C32 | H31 | 26.7° | 64.9° |
| H29 | C31 | C32 | H30 | 92.0° | 65.1° |
| H29 | C31 | C32 | H31 | 147.3° | 175.0° |
| H32 | C34 | C35 | H34 | 106.6° | 55.0° |
| H32 | C34 | C35 | H35 | 133.1° | 65.0° |
| H33 | C34 | C35 | H34 | 12.4° | 65.1° |
| H33 | C34 | C35 | H35 | 107.9° | 175.0° |
| H36 | C37 | C38 | H38 | 116.6° | 60.0° |
| H36 | C37 | C38 | H39 | 126.0° | 179.9° |
| H37 | C37 | C38 | H38 | 3.5° | 180.0° |
| H37 | C37 | C38 | H39 | 113.9° | 60.1° |
| H40 | C42 | C43 | H42 | 50.4° | 65.6° |
| H40 | C42 | C43 | H43 | 170.8° | 54.4° |
| H41 | C42 | C43 | H42 | 69.0° | 54.8° |
| H41 | C42 | C43 | H43 | 51.4° | 174.9° |
| H42 | C43 | C44 | H44 | 55.9° | 61.3° |
| H43 | C43 | C44 | H44 | 176.2° | 178.6° |
| H44 | C44 | C45 | H45 | 179.2° | 61.3° |
| H44 | C44 | C45 | H46 | 60.5° | 178.6° |
| H44 | C44 | N47 | H83 | 140.9° | 144.9° |
| H45 | C45 | C46 | H47 | 58.4° | 54.8° |
| H45 | C45 | C46 | H48 | 178.4° | 65.6° |
| H46 | C45 | C46 | H47 | 61.9° | 174.9° |
| H46 | C45 | C46 | H48 | 58.2° | 54.5° |
| H49 | C51 | C52 | H50 | 1.3° | 0.0° |
| H51 | C60 | C61 | H52 | 0.3° | 0.0° |
| H53 | C70 | H54 | H55 | 120.0° | 120.0° |
| H56 | C71 | H57 | H58 | 120.0° | 120.1° |
| H59 | C72 | H60 | H61 | 120.0° | 120.0° |
| H63 | C75 | H64 | H65 | 120.0° | 120.0° |
| H70 | C95 | H71 | H72 | 120.0° | 120.0° |
| H73 | C96 | H74 | H75 | 120.0° | 119.9° |
| H76 | C97 | H77 | H78 | 120.0° | 120.0° |
| H79 | CA0 | CA1 | H80 | 1.1° | 0.1° |
