A1IYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | O4 | sing | 1.35Å | 1.38Å | |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | BR12 | sing | 1.89Å | 1.90Å | |
| O4 | C1 | sing | 1.34Å | 1.36Å | |
| C65 | N66 | sing | 1.47Å | 1.46Å | |
| C7 | C3 | sing | 1.48Å | 1.48Å | |
| C76 | C75 | sing | 1.53Å | 1.53Å | |
| C76 | N77 | sing | 1.47Å | 1.48Å | |
| C75 | C74 | sing | 1.51Å | 1.51Å | |
| N66 | C64 | sing | 1.47Å | 1.55Å | |
| N66 | C73 | sing | 1.39Å | 1.40Å | |
| C62 | C64 | sing | 1.53Å | 1.49Å | |
| C62 | C63 | sing | 1.53Å | 1.50Å | |
| C64 | C63 | sing | 1.53Å | 1.49Å | |
| C1 | N77 | sing | 1.36Å | 1.33Å | |
| C1 | N2 | doub | 1.31Å | 1.30Å | |
| N77 | C67 | sing | 1.46Å | 1.47Å | |
| C3 | N2 | sing | 1.34Å | 1.39Å | |
| C3 | O5 | doub | 1.22Å | 1.24Å | |
| C73 | C74 | doub | 1.41Å | 1.46Å | Aromatic |
| C73 | N72 | sing | 1.33Å | 1.34Å | Aromatic |
| C74 | C69 | sing | 1.37Å | 1.40Å | Aromatic |
| C67 | C68 | sing | 1.53Å | 1.53Å | |
| N72 | C71 | doub | 1.32Å | 1.36Å | Aromatic |
| C69 | C68 | sing | 1.50Å | 1.53Å | |
| C69 | N70 | doub | 1.33Å | 1.36Å | Aromatic |
| C71 | N70 | sing | 1.32Å | 1.41Å | Aromatic |
| C71 | N57 | sing | 1.38Å | 1.46Å | |
| C61 | N57 | sing | 1.47Å | 1.47Å | |
| C61 | C60 | sing | 1.53Å | 1.53Å | |
| N57 | C58 | sing | 1.47Å | 1.47Å | |
| C47 | C43 | sing | 1.53Å | 1.53Å | |
| C60 | N56 | sing | 1.47Å | 1.51Å | |
| F53 | C50 | sing | 1.40Å | 1.43Å | |
| C58 | C59 | sing | 1.53Å | 1.52Å | |
| C51 | C50 | sing | 1.53Å | 1.48Å | |
| C51 | C52 | sing | 1.53Å | 1.50Å | |
| C46 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.53Å | |
| C43 | C42 | sing | 1.53Å | 1.56Å | |
| C15 | O16 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C50 | C52 | sing | 1.53Å | 1.48Å | |
| C50 | C48 | sing | 1.51Å | 1.56Å | |
| N56 | C59 | sing | 1.47Å | 1.51Å | |
| N56 | C79 | sing | 1.47Å | 1.51Å | |
| O16 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| N44 | C42 | sing | 1.47Å | 1.46Å | |
| N44 | C48 | sing | 1.35Å | 1.34Å | |
| C42 | C40 | sing | 1.51Å | 1.54Å | |
| C48 | O49 | doub | 1.21Å | 1.23Å | |
| C79 | C78 | sing | 1.53Å | 1.51Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| O13 | C78 | sing | 1.43Å | 1.43Å | |
| O41 | C40 | doub | 1.21Å | 1.22Å | |
| C18 | O19 | sing | 1.43Å | 1.43Å | |
| C40 | N39 | sing | 1.35Å | 1.35Å | |
| O35 | C33 | doub | 1.21Å | 1.23Å | |
| O19 | C20 | sing | 1.36Å | 1.38Å | |
| N39 | C38 | sing | 1.47Å | 1.47Å | |
| N39 | C34 | sing | 1.47Å | 1.47Å | |
| C33 | N32 | sing | 1.35Å | 1.33Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C31 | N32 | sing | 1.47Å | 1.45Å | |
| C31 | C25 | sing | 1.51Å | 1.51Å | |
| C38 | C37 | sing | 1.55Å | 1.52Å | |
| C34 | C36 | sing | 1.54Å | 1.54Å | |
| C20 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.55Å | 1.52Å | |
| C37 | O54 | sing | 1.43Å | 1.43Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C26 | sing | 1.48Å | 1.48Å | |
| C55 | C27 | sing | 1.51Å | 1.49Å | |
| C26 | C27 | doub | 1.35Å | 1.38Å | Aromatic |
| C26 | S30 | sing | 1.76Å | 1.74Å | Aromatic |
| C27 | N28 | sing | 1.31Å | 1.38Å | Aromatic |
| S30 | C29 | sing | 1.71Å | 1.72Å | Aromatic |
| N28 | C29 | doub | 1.29Å | 1.30Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| N32 | H20 | sing | 0.97Å | 1.00Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.09Å | 1.10Å | |
| C36 | H23 | sing | 1.09Å | 1.10Å | |
| C37 | H24 | sing | 1.09Å | 1.10Å | |
| C38 | H25 | sing | 1.09Å | 1.10Å | |
| C38 | H26 | sing | 1.09Å | 1.10Å | |
| C42 | H27 | sing | 1.09Å | 1.10Å | |
| N44 | H28 | sing | 0.97Å | 1.00Å | |
| C45 | H29 | sing | 1.09Å | 1.10Å | |
| C45 | H30 | sing | 1.09Å | 1.10Å | |
| C45 | H31 | sing | 1.09Å | 1.10Å | |
| C46 | H32 | sing | 1.09Å | 1.10Å | |
| C46 | H33 | sing | 1.09Å | 1.10Å | |
| C46 | H34 | sing | 1.09Å | 1.10Å | |
| C47 | H35 | sing | 1.09Å | 1.10Å | |
| C47 | H36 | sing | 1.09Å | 1.10Å | |
| C47 | H37 | sing | 1.09Å | 1.10Å | |
| C51 | H38 | sing | 1.09Å | 1.10Å | |
| C51 | H39 | sing | 1.09Å | 1.10Å | |
| C52 | H40 | sing | 1.09Å | 1.10Å | |
| C52 | H41 | sing | 1.09Å | 1.10Å | |
| O54 | H42 | sing | 0.97Å | 0.95Å | |
| C55 | H43 | sing | 1.09Å | 1.10Å | |
| C55 | H44 | sing | 1.09Å | 1.10Å | |
| C55 | H45 | sing | 1.09Å | 1.10Å | |
| C58 | H47 | sing | 1.09Å | 1.10Å | |
| C58 | H48 | sing | 1.09Å | 1.10Å | |
| C59 | H49 | sing | 1.09Å | 1.10Å | |
| C59 | H50 | sing | 1.09Å | 1.10Å | |
| C60 | H51 | sing | 1.09Å | 1.10Å | |
| C60 | H52 | sing | 1.09Å | 1.10Å | |
| C61 | H53 | sing | 1.09Å | 1.10Å | |
| C61 | H54 | sing | 1.09Å | 1.10Å | |
| C62 | H55 | sing | 1.09Å | 1.10Å | |
| C62 | H56 | sing | 1.09Å | 1.10Å | |
| C63 | H57 | sing | 1.09Å | 1.10Å | |
| C63 | H58 | sing | 1.09Å | 1.10Å | |
| C64 | H59 | sing | 1.09Å | 1.10Å | |
| C65 | H60 | sing | 1.09Å | 1.10Å | |
| C65 | H61 | sing | 1.09Å | 1.10Å | |
| C65 | H62 | sing | 1.09Å | 1.10Å | |
| C67 | H63 | sing | 1.09Å | 1.10Å | |
| C67 | H64 | sing | 1.09Å | 1.10Å | |
| C68 | H65 | sing | 1.09Å | 1.10Å | |
| C68 | H66 | sing | 1.09Å | 1.10Å | |
| C75 | H67 | sing | 1.09Å | 1.10Å | |
| C75 | H68 | sing | 1.09Å | 1.10Å | |
| C76 | H69 | sing | 1.09Å | 1.10Å | |
| C76 | H70 | sing | 1.09Å | 1.10Å | |
| C78 | H72 | sing | 1.09Å | 1.10Å | |
| C78 | H73 | sing | 1.09Å | 1.10Å | |
| C79 | H74 | sing | 1.09Å | 1.10Å | |
| C79 | H75 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.5° | 120.7° |
| C10 | C11 | C6 | 119.5° | 119.8° |
| C11 | C10 | H1 | 119.8° | 119.7° |
| C10 | C11 | H11 | 120.3° | 120.1° |
| C10 | C9 | C8 | 119.9° | 120.4° |
| C9 | C10 | H1 | 119.7° | 119.6° |
| C10 | C9 | H10 | 120.1° | 119.8° |
| C11 | C6 | O4 | 116.1° | 121.7° |
| C11 | C6 | C7 | 122.4° | 119.6° |
| C6 | C11 | H11 | 120.3° | 120.1° |
| C9 | C8 | C7 | 121.6° | 119.4° |
| C9 | C8 | BR12 | 115.7° | 120.3° |
| C8 | C9 | H10 | 120.1° | 119.8° |
| O4 | C6 | C7 | 121.4° | 118.6° |
| C6 | O4 | C1 | 116.4° | 121.1° |
| C6 | C7 | C8 | 116.0° | 120.1° |
| C6 | C7 | C3 | 116.7° | 118.0° |
| C7 | C8 | BR12 | 122.6° | 120.3° |
| C8 | C7 | C3 | 127.3° | 121.9° |
| O4 | C1 | N77 | 111.9° | 118.3° |
| O4 | C1 | N2 | 125.1° | 123.4° |
| C65 | N66 | C64 | 119.1° | 111.0° |
| C65 | N66 | C73 | 120.5° | 111.0° |
| N66 | C65 | H60 | 109.5° | 109.5° |
| N66 | C65 | H61 | 109.5° | 109.5° |
| N66 | C65 | H62 | 109.5° | 109.5° |
| C7 | C3 | N2 | 118.0° | 117.8° |
| C7 | C3 | O5 | 122.0° | 121.1° |
| C75 | C76 | N77 | 113.6° | 107.8° |
| C76 | C75 | C74 | 117.9° | 112.1° |
| C76 | C75 | H67 | 107.3° | 109.0° |
| C76 | C75 | H68 | 107.3° | 109.0° |
| C75 | C76 | H69 | 108.4° | 109.8° |
| C75 | C76 | H70 | 108.4° | 109.8° |
| C76 | N77 | C1 | 122.1° | 120.8° |
| C76 | N77 | C67 | 116.6° | 118.3° |
| N77 | C76 | H69 | 108.4° | 109.8° |
| N77 | C76 | H70 | 108.4° | 109.8° |
| C75 | C74 | C73 | 120.6° | 117.0° |
| C75 | C74 | C69 | 123.3° | 125.0° |
| C74 | C75 | H67 | 107.3° | 108.9° |
| C74 | C75 | H68 | 107.3° | 108.9° |
| C64 | N66 | C73 | 120.4° | 111.0° |
| N66 | C64 | C62 | 122.2° | 117.5° |
| N66 | C64 | C63 | 124.3° | 117.5° |
| N66 | C64 | H59 | 112.8° | 115.5° |
| N66 | C73 | C74 | 123.9° | 120.2° |
| N66 | C73 | N72 | 114.3° | 120.2° |
| C64 | C62 | C63 | 59.9° | 60.0° |
| C62 | C64 | C63 | 60.2° | 60.0° |
| C64 | C62 | H55 | 120.0° | 117.5° |
| C64 | C62 | H56 | 120.0° | 117.5° |
| C62 | C64 | H59 | 113.8° | 117.5° |
| C62 | C63 | C64 | 59.9° | 60.0° |
| C63 | C62 | H55 | 120.0° | 117.5° |
| C63 | C62 | H56 | 120.0° | 117.5° |
| C62 | C63 | H57 | 120.0° | 117.5° |
| C62 | C63 | H58 | 120.0° | 117.5° |
| C64 | C63 | H57 | 120.0° | 117.5° |
| C64 | C63 | H58 | 120.0° | 117.5° |
| C63 | C64 | H59 | 113.8° | 117.5° |
| N77 | C1 | N2 | 122.6° | 118.3° |
| C1 | N77 | C67 | 121.2° | 120.8° |
| C1 | N2 | C3 | 119.1° | 121.1° |
| N77 | C67 | C68 | 112.4° | 106.7° |
| N77 | C67 | H63 | 108.7° | 110.0° |
| N77 | C67 | H64 | 108.7° | 110.1° |
| N2 | C3 | O5 | 119.9° | 121.2° |
| C74 | C73 | N72 | 121.4° | 119.6° |
| C73 | C74 | C69 | 116.2° | 118.0° |
| C73 | N72 | C71 | 121.0° | 120.4° |
| C74 | C69 | C68 | 124.1° | 123.1° |
| C74 | C69 | N70 | 120.9° | 119.2° |
| C67 | C68 | C69 | 116.7° | 111.2° |
| C68 | C67 | H63 | 108.7° | 110.0° |
| C68 | C67 | H64 | 108.7° | 110.0° |
| C67 | C68 | H65 | 107.6° | 109.2° |
| C67 | C68 | H66 | 107.6° | 109.2° |
| N72 | C71 | N70 | 119.1° | 121.3° |
| N72 | C71 | N57 | 119.9° | 119.3° |
| C68 | C69 | N70 | 115.0° | 117.8° |
| C69 | C68 | H65 | 107.6° | 109.1° |
| C69 | C68 | H66 | 107.6° | 109.0° |
| C69 | N70 | C71 | 121.3° | 121.5° |
| N70 | C71 | N57 | 119.4° | 119.4° |
| C71 | N57 | C61 | 112.8° | 111.1° |
| C71 | N57 | C58 | 108.3° | 111.0° |
| N57 | C61 | C60 | 110.8° | 109.4° |
| C61 | N57 | C58 | 114.4° | 110.8° |
| N57 | C61 | H53 | 109.2° | 109.4° |
| N57 | C61 | H54 | 109.1° | 109.5° |
| C61 | C60 | N56 | 110.3° | 109.3° |
| C61 | C60 | H51 | 109.3° | 109.5° |
| C61 | C60 | H52 | 109.3° | 109.5° |
| C60 | C61 | H53 | 109.1° | 109.5° |
| C60 | C61 | H54 | 109.2° | 109.5° |
| N57 | C58 | C59 | 111.6° | 109.4° |
| N57 | C58 | H47 | 108.9° | 109.4° |
| N57 | C58 | H48 | 108.9° | 109.4° |
| C47 | C43 | C46 | 108.9° | 109.5° |
| C47 | C43 | C45 | 108.5° | 109.5° |
| C47 | C43 | C42 | 110.5° | 109.5° |
| C43 | C47 | H35 | 109.5° | 109.4° |
| C43 | C47 | H36 | 109.5° | 109.5° |
| C43 | C47 | H37 | 109.5° | 109.5° |
| C60 | N56 | C59 | 112.3° | 110.8° |
| C60 | N56 | C79 | 112.3° | 111.0° |
| N56 | C60 | H51 | 109.3° | 109.4° |
| N56 | C60 | H52 | 109.3° | 109.5° |
| F53 | C50 | C51 | 114.6° | 117.5° |
| F53 | C50 | C52 | 115.0° | 117.5° |
| F53 | C50 | C48 | 115.8° | 115.6° |
| C58 | C59 | N56 | 111.5° | 109.4° |
| C59 | C58 | H47 | 108.9° | 109.5° |
| C59 | C58 | H48 | 108.9° | 109.5° |
| C58 | C59 | H49 | 109.0° | 109.5° |
| C58 | C59 | H50 | 108.9° | 109.5° |
| C50 | C51 | C52 | 59.5° | 60.0° |
| C51 | C50 | C52 | 60.9° | 60.0° |
| C51 | C50 | C48 | 119.6° | 117.5° |
| C50 | C51 | H38 | 120.1° | 117.5° |
| C50 | C51 | H39 | 120.1° | 117.5° |
| C51 | C52 | C50 | 59.6° | 60.0° |
| C52 | C51 | H38 | 120.1° | 117.6° |
| C52 | C51 | H39 | 120.1° | 117.5° |
| C51 | C52 | H40 | 120.1° | 117.5° |
| C51 | C52 | H41 | 120.1° | 117.5° |
| C46 | C43 | C45 | 108.4° | 109.5° |
| C46 | C43 | C42 | 108.3° | 109.5° |
| C43 | C46 | H32 | 109.5° | 109.4° |
| C43 | C46 | H33 | 109.5° | 109.4° |
| C43 | C46 | H34 | 109.5° | 109.5° |
| C45 | C43 | C42 | 112.2° | 109.5° |
| C43 | C45 | H29 | 109.5° | 109.5° |
| C43 | C45 | H30 | 109.5° | 109.5° |
| C43 | C45 | H31 | 109.5° | 109.5° |
| C43 | C42 | N44 | 112.1° | 109.5° |
| C43 | C42 | C40 | 114.6° | 109.5° |
| C43 | C42 | H27 | 107.1° | 109.5° |
| O16 | C15 | C14 | 111.2° | 109.5° |
| C15 | O16 | C17 | 114.2° | 114.0° |
| O16 | C15 | H2 | 109.0° | 109.4° |
| O16 | C15 | H3 | 109.0° | 109.5° |
| C15 | C14 | O13 | 112.3° | 109.5° |
| C14 | C15 | H2 | 109.0° | 109.5° |
| C14 | C15 | H3 | 109.1° | 109.5° |
| C15 | C14 | H12 | 108.8° | 109.4° |
| C15 | C14 | H13 | 108.8° | 109.5° |
| C52 | C50 | C48 | 119.8° | 117.5° |
| C50 | C52 | H40 | 120.1° | 117.5° |
| C50 | C52 | H41 | 120.1° | 117.5° |
| C50 | C48 | N44 | 116.3° | 120.0° |
| C50 | C48 | O49 | 118.3° | 120.0° |
| C59 | N56 | C79 | 113.3° | 111.0° |
| N56 | C59 | H49 | 109.0° | 109.4° |
| N56 | C59 | H50 | 109.0° | 109.4° |
| N56 | C79 | C78 | 118.0° | 109.4° |
| N56 | C79 | H74 | 107.3° | 109.4° |
| N56 | C79 | H75 | 107.3° | 109.4° |
| O16 | C17 | C18 | 110.3° | 109.5° |
| O16 | C17 | H4 | 109.3° | 109.5° |
| O16 | C17 | H5 | 109.3° | 109.5° |
| C17 | C18 | O19 | 109.8° | 109.5° |
| C18 | C17 | H4 | 109.3° | 109.4° |
| C18 | C17 | H5 | 109.3° | 109.5° |
| C17 | C18 | H14 | 109.4° | 109.5° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| C42 | N44 | C48 | 128.9° | 120.0° |
| N44 | C42 | C40 | 107.0° | 109.4° |
| N44 | C42 | H27 | 108.4° | 109.4° |
| C42 | N44 | H28 | 115.5° | 120.0° |
| N44 | C48 | O49 | 125.4° | 120.0° |
| C48 | N44 | H28 | 115.5° | 120.0° |
| C42 | C40 | O41 | 118.9° | 120.0° |
| C42 | C40 | N39 | 118.9° | 119.9° |
| C40 | C42 | H27 | 107.4° | 109.5° |
| C79 | C78 | O13 | 110.5° | 109.5° |
| C79 | C78 | H72 | 109.2° | 109.5° |
| C79 | C78 | H73 | 109.2° | 109.4° |
| C78 | C79 | H74 | 107.3° | 109.5° |
| C78 | C79 | H75 | 107.3° | 109.5° |
| C14 | O13 | C78 | 114.8° | 114.0° |
| O13 | C14 | H12 | 108.7° | 109.5° |
| O13 | C14 | H13 | 108.7° | 109.5° |
| O13 | C78 | H72 | 109.2° | 109.5° |
| O13 | C78 | H73 | 109.2° | 109.5° |
| O41 | C40 | N39 | 122.1° | 120.0° |
| C18 | O19 | C20 | 119.3° | 117.0° |
| O19 | C18 | H14 | 109.4° | 109.5° |
| O19 | C18 | H15 | 109.4° | 109.5° |
| C40 | N39 | C38 | 127.6° | 125.7° |
| C40 | N39 | C34 | 121.0° | 125.6° |
| O35 | C33 | N32 | 124.6° | 120.0° |
| O35 | C33 | C34 | 121.7° | 119.9° |
| O19 | C20 | C25 | 115.2° | 120.0° |
| O19 | C20 | C21 | 123.4° | 120.0° |
| C38 | N39 | C34 | 111.4° | 108.7° |
| N39 | C38 | C37 | 102.6° | 104.8° |
| N39 | C38 | H25 | 111.2° | 110.4° |
| N39 | C38 | H26 | 111.1° | 110.5° |
| N39 | C34 | C33 | 114.5° | 109.9° |
| N39 | C34 | C36 | 104.0° | 107.3° |
| N39 | C34 | H21 | 109.9° | 110.0° |
| N32 | C33 | C34 | 113.7° | 120.0° |
| C33 | N32 | C31 | 123.3° | 120.0° |
| C33 | N32 | H20 | 118.3° | 120.0° |
| C33 | C34 | C36 | 110.0° | 109.9° |
| C33 | C34 | H21 | 109.2° | 109.9° |
| N32 | C31 | C25 | 113.3° | 109.5° |
| N32 | C31 | H18 | 108.5° | 109.4° |
| N32 | C31 | H19 | 108.5° | 109.5° |
| C31 | N32 | H20 | 118.4° | 120.0° |
| C31 | C25 | C20 | 119.9° | 119.9° |
| C31 | C25 | C24 | 121.8° | 119.9° |
| C25 | C31 | H18 | 108.5° | 109.5° |
| C25 | C31 | H19 | 108.5° | 109.5° |
| C38 | C37 | C36 | 102.9° | 101.6° |
| C38 | C37 | O54 | 112.1° | 111.0° |
| C38 | C37 | H24 | 110.1° | 111.0° |
| C37 | C38 | H25 | 111.1° | 110.4° |
| C37 | C38 | H26 | 111.2° | 110.4° |
| C34 | C36 | C37 | 104.3° | 102.9° |
| C36 | C34 | H21 | 109.0° | 109.9° |
| C34 | C36 | H22 | 110.7° | 110.7° |
| C34 | C36 | H23 | 110.7° | 110.7° |
| C25 | C20 | C21 | 121.1° | 120.0° |
| C20 | C25 | C24 | 118.1° | 120.2° |
| C20 | C21 | C22 | 119.9° | 119.8° |
| C20 | C21 | H6 | 120.0° | 120.1° |
| C25 | C24 | C23 | 120.9° | 120.2° |
| C25 | C24 | H7 | 119.6° | 119.9° |
| C21 | C22 | C23 | 119.2° | 119.7° |
| C21 | C22 | C26 | 119.5° | 120.1° |
| C22 | C21 | H6 | 120.1° | 120.0° |
| C36 | C37 | O54 | 110.0° | 111.0° |
| C37 | C36 | H22 | 110.7° | 110.7° |
| C37 | C36 | H23 | 110.7° | 110.7° |
| C36 | C37 | H24 | 110.1° | 111.0° |
| O54 | C37 | H24 | 111.3° | 110.9° |
| C37 | O54 | H42 | 109.5° | 114.0° |
| C24 | C23 | C22 | 120.5° | 120.0° |
| C23 | C24 | H7 | 119.6° | 119.9° |
| C24 | C23 | H16 | 119.7° | 120.0° |
| C23 | C22 | C26 | 120.6° | 120.1° |
| C22 | C23 | H16 | 119.8° | 120.0° |
| C22 | C26 | C27 | 131.6° | 126.1° |
| C22 | C26 | S30 | 118.7° | 126.1° |
| C55 | C27 | C26 | 127.2° | 122.9° |
| C55 | C27 | N28 | 117.9° | 122.9° |
| C27 | C55 | H43 | 109.5° | 109.4° |
| C27 | C55 | H44 | 109.5° | 109.5° |
| C27 | C55 | H45 | 109.4° | 109.5° |
| C27 | C26 | S30 | 109.5° | 107.8° |
| C26 | C27 | N28 | 114.9° | 114.2° |
| C26 | S30 | C29 | 88.9° | 90.3° |
| C27 | N28 | C29 | 110.9° | 117.3° |
| S30 | C29 | N28 | 115.9° | 110.3° |
| S30 | C29 | H17 | 122.1° | 124.8° |
| N28 | C29 | H17 | 122.1° | 124.9° |
| H2 | C15 | H3 | 109.4° | 109.4° |
| H4 | C17 | H5 | 109.4° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H18 | C31 | H19 | 109.5° | 109.4° |
| H22 | C36 | H23 | 109.5° | 110.8° |
| H25 | C38 | H26 | 109.5° | 110.3° |
| H29 | C45 | H30 | 109.5° | 109.4° |
| H29 | C45 | H31 | 109.4° | 109.5° |
| H30 | C45 | H31 | 109.5° | 109.5° |
| H32 | C46 | H33 | 109.4° | 109.5° |
| H32 | C46 | H34 | 109.4° | 109.5° |
| H33 | C46 | H34 | 109.5° | 109.5° |
| H35 | C47 | H36 | 109.5° | 109.5° |
| H35 | C47 | H37 | 109.5° | 109.5° |
| H36 | C47 | H37 | 109.5° | 109.5° |
| H38 | C51 | H39 | 109.4° | 115.5° |
| H40 | C52 | H41 | 109.4° | 115.6° |
| H43 | C55 | H44 | 109.5° | 109.5° |
| H43 | C55 | H45 | 109.5° | 109.5° |
| H44 | C55 | H45 | 109.5° | 109.5° |
| H47 | C58 | H48 | 109.5° | 109.5° |
| H49 | C59 | H50 | 109.5° | 109.5° |
| H51 | C60 | H52 | 109.4° | 109.5° |
| H53 | C61 | H54 | 109.5° | 109.5° |
| H55 | C62 | H56 | 109.5° | 115.5° |
| H57 | C63 | H58 | 109.5° | 115.6° |
| H60 | C65 | H61 | 109.4° | 109.5° |
| H60 | C65 | H62 | 109.4° | 109.4° |
| H61 | C65 | H62 | 109.5° | 109.5° |
| H63 | C67 | H64 | 109.5° | 110.0° |
| H65 | C68 | H66 | 109.5° | 109.1° |
| H67 | C75 | H68 | 109.5° | 108.9° |
| H69 | C76 | H70 | 109.5° | 109.8° |
| H72 | C78 | H73 | 109.5° | 109.5° |
| H74 | C79 | H75 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H1 | 180.0° | 179.4° |
| C10 | C11 | C6 | H11 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 1.9° | 0.3° |
| C10 | C11 | C6 | O4 | 178.6° | 179.8° |
| C10 | C11 | C6 | C7 | 1.7° | 0.5° |
| C11 | C10 | C9 | H10 | 178.1° | 180.0° |
| C9 | C10 | C11 | C6 | 1.5° | 0.5° |
| C10 | C9 | C8 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | BR12 | 175.3° | 180.0° |
| C9 | C10 | C11 | H11 | 178.5° | 180.0° |
| C11 | C6 | O4 | C7 | 177.0° | 179.7° |
| C11 | C6 | C7 | C8 | 4.2° | 0.3° |
| C11 | C6 | O4 | C1 | 165.3° | 179.7° |
| C11 | C6 | C7 | C3 | 175.6° | 179.7° |
| C6 | C11 | C10 | H1 | 178.5° | 180.0° |
| C9 | C8 | C7 | C6 | 3.7° | 0.0° |
| C9 | C8 | C7 | BR12 | 175.9° | 179.9° |
| C9 | C8 | C7 | C3 | 176.1° | 180.0° |
| C8 | C9 | C10 | H1 | 178.1° | 179.7° |
| O4 | C6 | C7 | C8 | 179.0° | 180.0° |
| O4 | C6 | C7 | C3 | 1.1° | 0.0° |
| C6 | O4 | C1 | N77 | 150.0° | 180.0° |
| C6 | O4 | C1 | N2 | 22.6° | 0.1° |
| O4 | C6 | C11 | H11 | 1.4° | 0.3° |
| C6 | C7 | C8 | C3 | 179.8° | 180.0° |
| C6 | C7 | C8 | BR12 | 172.2° | 180.0° |
| C7 | C6 | O4 | C1 | 11.6° | 0.0° |
| C6 | C7 | C3 | N2 | 1.0° | 0.0° |
| C6 | C7 | C3 | O5 | 177.2° | 179.9° |
| C7 | C6 | C11 | H11 | 178.3° | 180.0° |
| C8 | C7 | C3 | N2 | 178.8° | 180.0° |
| C8 | C7 | C3 | O5 | 2.6° | 0.0° |
| C7 | C8 | C9 | H10 | 179.2° | 179.8° |
| BR12 | C8 | C7 | C3 | 8.0° | 0.0° |
| BR12 | C8 | C9 | H10 | 4.6° | 0.3° |
| O4 | C1 | N77 | C76 | 25.9° | 180.0° |
| O4 | C1 | N77 | N2 | 172.8° | 179.9° |
| O4 | C1 | N77 | C67 | 157.9° | 0.0° |
| O4 | C1 | N2 | C3 | 20.9° | 0.1° |
| C65 | N66 | C64 | C73 | 179.2° | 123.9° |
| C65 | N66 | C64 | C62 | 63.7° | 66.0° |
| C65 | N66 | C64 | C63 | 137.4° | 2.6° |
| C65 | N66 | C73 | C74 | 81.1° | 115.2° |
| C65 | N66 | C73 | N72 | 106.8° | 64.8° |
| C65 | N66 | C64 | H59 | 77.8° | 148.3° |
| N66 | C65 | H60 | H61 | 120.0° | 120.0° |
| N66 | C65 | H60 | H62 | 120.0° | 120.0° |
| N66 | C65 | H61 | H62 | 120.0° | 120.0° |
| C7 | C3 | N2 | C1 | 8.2° | 0.0° |
| C7 | C3 | N2 | O5 | 176.3° | 179.9° |
| C75 | C76 | N77 | H69 | 120.6° | 119.6° |
| C75 | C76 | N77 | H70 | 120.6° | 119.5° |
| C76 | C75 | C74 | H67 | 121.2° | 120.7° |
| C76 | C75 | C74 | H68 | 121.2° | 120.7° |
| C75 | C76 | N77 | C1 | 157.4° | 121.8° |
| C75 | C76 | N77 | C67 | 26.2° | 58.2° |
| C76 | C75 | C74 | C73 | 140.4° | 152.0° |
| C76 | C75 | C74 | C69 | 40.8° | 30.6° |
| C76 | C75 | H67 | H68 | 116.1° | 118.7° |
| C75 | C76 | H69 | H70 | 118.1° | 120.9° |
| N77 | C76 | C75 | C74 | 79.0° | 85.0° |
| C76 | N77 | C1 | C67 | 176.2° | 180.0° |
| C76 | N77 | C1 | N2 | 146.9° | 0.1° |
| C76 | N77 | C67 | C68 | 57.2° | 31.9° |
| C76 | N77 | C67 | H63 | 63.2° | 87.4° |
| C76 | N77 | C67 | H64 | 177.7° | 151.2° |
| N77 | C76 | C75 | H67 | 159.8° | 154.3° |
| N77 | C76 | C75 | H68 | 42.2° | 35.6° |
| N77 | C76 | H69 | H70 | 118.1° | 120.8° |
| C75 | C74 | C73 | N66 | 9.3° | 4.3° |
| C75 | C74 | C73 | C69 | 178.9° | 177.6° |
| C75 | C74 | C73 | N72 | 179.1° | 175.7° |
| C75 | C74 | C69 | C68 | 1.9° | 5.6° |
| C75 | C74 | C69 | N70 | 179.2° | 174.8° |
| C74 | C75 | H67 | H68 | 116.2° | 118.6° |
| C74 | C75 | C76 | H69 | 160.4° | 34.6° |
| C74 | C75 | C76 | H70 | 41.6° | 155.4° |
| N66 | C64 | C62 | C63 | 114.0° | 107.5° |
| N66 | C64 | C62 | H59 | 141.1° | 145.0° |
| N66 | C64 | C63 | H59 | 144.6° | 145.0° |
| C64 | N66 | C73 | C74 | 98.1° | 120.9° |
| C64 | N66 | C73 | N72 | 74.1° | 59.1° |
| N66 | C64 | C62 | H55 | 4.6° | 145.0° |
| N66 | C64 | C62 | H56 | 136.5° | 0.0° |
| N66 | C64 | C63 | H57 | 1.2° | 0.0° |
| N66 | C64 | C63 | H58 | 139.9° | 145.1° |
| C64 | N66 | C65 | H60 | 180.0° | 64.2° |
| C64 | N66 | C65 | H61 | 60.0° | 175.8° |
| C64 | N66 | C65 | H62 | 60.0° | 55.8° |
| C73 | N66 | C64 | C62 | 117.1° | 170.0° |
| C73 | N66 | C64 | C63 | 43.5° | 121.3° |
| N66 | C73 | C74 | N72 | 171.6° | 180.0° |
| N66 | C73 | C74 | C69 | 169.6° | 178.1° |
| N66 | C73 | N72 | C71 | 167.3° | 180.0° |
| C73 | N66 | C64 | H59 | 101.4° | 24.4° |
| C73 | N66 | C65 | H60 | 0.8° | 59.8° |
| C73 | N66 | C65 | H61 | 119.2° | 60.3° |
| C73 | N66 | C65 | H62 | 120.8° | 179.7° |
| C64 | C62 | C63 | H55 | 109.5° | 107.5° |
| C64 | C62 | C63 | H56 | 109.5° | 107.5° |
| C62 | C64 | C63 | H59 | 104.8° | 107.5° |
| C64 | C62 | H55 | H56 | 144.8° | 145.6° |
| C64 | C62 | C63 | H57 | 109.4° | 107.5° |
| C64 | C62 | C63 | H58 | 109.4° | 107.5° |
| C63 | C62 | H55 | H56 | 144.8° | 145.7° |
| C62 | C63 | H57 | H58 | 144.8° | 145.7° |
| C64 | C63 | H57 | H58 | 144.8° | 145.7° |
| N77 | C1 | N2 | C3 | 150.9° | 180.0° |
| C1 | N77 | C67 | C68 | 119.2° | 148.1° |
| C1 | N77 | C67 | H63 | 120.4° | 92.7° |
| C1 | N77 | C67 | H64 | 1.3° | 28.7° |
| C1 | N77 | C76 | H69 | 36.8° | 118.6° |
| C1 | N77 | C76 | H70 | 82.0° | 2.3° |
| N2 | C1 | N77 | C67 | 29.3° | 180.0° |
| C1 | N2 | C3 | O5 | 168.2° | 180.0° |
| N77 | C67 | C68 | H63 | 120.4° | 119.3° |
| N77 | C67 | C68 | H64 | 120.4° | 119.4° |
| N77 | C67 | C68 | C69 | 81.2° | 88.7° |
| N77 | C67 | H63 | H64 | 118.7° | 121.5° |
| N77 | C67 | C68 | H65 | 157.8° | 31.8° |
| N77 | C67 | C68 | H66 | 39.9° | 151.0° |
| C67 | N77 | C76 | H69 | 146.8° | 61.4° |
| C67 | N77 | C76 | H70 | 94.4° | 177.7° |
| C74 | C73 | N72 | C71 | 5.1° | 0.0° |
| C73 | C74 | C69 | C68 | 176.9° | 177.0° |
| C73 | C74 | C69 | N70 | 0.4° | 2.6° |
| C73 | C74 | C75 | H67 | 19.2° | 31.3° |
| C73 | C74 | C75 | H68 | 98.3° | 87.4° |
| N72 | C73 | C74 | C69 | 2.0° | 1.9° |
| C73 | N72 | C71 | N70 | 6.3° | 1.1° |
| C73 | N72 | C71 | N57 | 159.6° | 178.9° |
| C74 | C69 | C68 | C67 | 24.7° | 51.1° |
| C74 | C69 | C68 | N70 | 177.5° | 179.6° |
| C74 | C69 | N70 | C71 | 1.7° | 1.6° |
| C74 | C69 | C68 | H65 | 145.7° | 69.4° |
| C74 | C69 | C68 | H66 | 96.4° | 171.5° |
| C69 | C74 | C75 | H67 | 162.0° | 151.3° |
| C69 | C74 | C75 | H68 | 80.5° | 90.0° |
| C67 | C68 | C69 | H65 | 121.0° | 120.5° |
| C67 | C68 | C69 | H66 | 121.1° | 120.4° |
| C67 | C68 | C69 | N70 | 152.8° | 129.2° |
| C68 | C67 | H63 | H64 | 118.7° | 121.3° |
| C67 | C68 | H65 | H66 | 116.7° | 119.2° |
| N72 | C71 | N70 | C69 | 4.6° | 0.4° |
| N72 | C71 | N70 | N57 | 165.9° | 179.9° |
| N72 | C71 | N57 | C61 | 13.6° | 56.2° |
| N72 | C71 | N57 | C58 | 141.1° | 180.0° |
| C68 | C69 | N70 | C71 | 175.8° | 178.1° |
| C69 | C68 | C67 | H63 | 39.3° | 30.6° |
| C69 | C68 | C67 | H64 | 158.4° | 151.9° |
| C69 | C68 | H65 | H66 | 116.7° | 119.1° |
| C69 | N70 | C71 | N57 | 161.3° | 179.7° |
| N70 | C69 | C68 | H65 | 31.8° | 110.3° |
| N70 | C69 | C68 | H66 | 86.2° | 8.8° |
| N70 | C71 | N57 | C61 | 152.2° | 123.8° |
| N70 | C71 | N57 | C58 | 24.7° | 0.1° |
| C71 | N57 | C61 | C58 | 124.3° | 123.9° |
| C71 | N57 | C61 | C60 | 105.5° | 176.8° |
| C71 | N57 | C58 | C59 | 166.8° | 176.8° |
| C71 | N57 | C58 | H47 | 46.5° | 63.3° |
| C71 | N57 | C58 | H48 | 72.9° | 56.8° |
| C71 | N57 | C61 | H53 | 134.3° | 56.8° |
| C71 | N57 | C61 | H54 | 14.7° | 63.1° |
| N57 | C61 | C60 | H53 | 120.2° | 119.9° |
| N57 | C61 | C60 | H54 | 120.2° | 120.0° |
| N57 | C61 | C60 | N56 | 62.4° | 58.4° |
| C61 | N57 | C58 | C59 | 40.2° | 59.3° |
| C61 | N57 | C58 | H47 | 80.1° | 60.7° |
| C61 | N57 | C58 | H48 | 160.5° | 179.3° |
| N57 | C61 | C60 | H51 | 177.5° | 178.3° |
| N57 | C61 | C60 | H52 | 57.8° | 61.5° |
| N57 | C61 | H53 | H54 | 119.4° | 120.0° |
| C60 | C61 | N57 | C58 | 18.8° | 59.3° |
| C61 | C60 | N56 | H51 | 120.1° | 120.0° |
| C61 | C60 | N56 | H52 | 120.1° | 120.0° |
| C61 | C60 | N56 | C59 | 42.7° | 59.3° |
| C61 | C60 | N56 | C79 | 86.4° | 176.8° |
| C61 | C60 | H51 | H52 | 119.6° | 120.1° |
| C60 | C61 | H53 | H54 | 119.4° | 120.1° |
| N57 | C58 | C59 | H47 | 120.3° | 119.9° |
| N57 | C58 | C59 | H48 | 120.3° | 119.9° |
| N57 | C58 | C59 | N56 | 59.2° | 58.4° |
| N57 | C58 | H47 | H48 | 119.0° | 120.0° |
| N57 | C58 | C59 | H49 | 179.6° | 61.5° |
| N57 | C58 | C59 | H50 | 61.1° | 178.3° |
| C58 | N57 | C61 | H53 | 101.4° | 179.3° |
| C58 | N57 | C61 | H54 | 139.0° | 60.8° |
| C47 | C43 | C46 | C45 | 117.9° | 120.0° |
| C47 | C43 | C46 | C42 | 120.2° | 120.0° |
| C47 | C43 | C45 | C42 | 122.3° | 120.0° |
| C47 | C43 | C42 | N44 | 32.4° | 54.8° |
| C47 | C43 | C42 | C40 | 89.8° | 65.1° |
| C47 | C43 | C42 | H27 | 151.2° | 174.8° |
| C47 | C43 | C45 | H29 | 180.0° | 175.1° |
| C47 | C43 | C45 | H30 | 60.0° | 55.1° |
| C47 | C43 | C45 | H31 | 60.0° | 64.9° |
| C47 | C43 | C46 | H32 | 180.0° | 180.0° |
| C47 | C43 | C46 | H33 | 60.0° | 60.0° |
| C47 | C43 | C46 | H34 | 60.0° | 60.0° |
| C43 | C47 | H35 | H36 | 120.0° | 120.0° |
| C43 | C47 | H35 | H37 | 120.0° | 120.0° |
| C43 | C47 | H36 | H37 | 120.0° | 120.0° |
| C60 | N56 | C59 | C58 | 15.3° | 59.3° |
| C60 | N56 | C59 | C79 | 128.5° | 123.9° |
| C60 | N56 | C79 | C78 | 121.4° | 66.2° |
| C60 | N56 | C59 | H49 | 135.6° | 60.7° |
| C60 | N56 | C59 | H50 | 105.0° | 179.3° |
| N56 | C60 | H51 | H52 | 119.6° | 120.0° |
| N56 | C60 | C61 | H53 | 57.9° | 178.4° |
| N56 | C60 | C61 | H54 | 177.4° | 61.6° |
| C60 | N56 | C79 | H74 | 0.1° | 173.8° |
| C60 | N56 | C79 | H75 | 117.4° | 53.8° |
| F53 | C50 | C51 | C52 | 106.1° | 107.5° |
| F53 | C50 | C51 | C48 | 144.2° | 145.0° |
| F53 | C50 | C52 | C48 | 145.1° | 145.0° |
| F53 | C50 | C48 | N44 | 83.4° | 34.4° |
| F53 | C50 | C48 | O49 | 95.1° | 145.7° |
| F53 | C50 | C51 | H38 | 144.6° | 145.0° |
| F53 | C50 | C51 | H39 | 3.3° | 0.0° |
| F53 | C50 | C52 | H40 | 145.2° | 0.0° |
| F53 | C50 | C52 | H41 | 3.9° | 145.0° |
| C58 | C59 | N56 | H49 | 120.3° | 120.0° |
| C58 | C59 | N56 | H50 | 120.3° | 120.0° |
| C58 | C59 | N56 | C79 | 143.8° | 176.8° |
| C59 | C58 | H47 | H48 | 119.0° | 120.1° |
| C58 | C59 | H49 | H50 | 119.1° | 120.1° |
| C50 | C51 | C52 | H38 | 109.4° | 107.5° |
| C50 | C51 | C52 | H39 | 109.3° | 107.5° |
| C51 | C50 | C52 | C48 | 109.4° | 107.5° |
| C51 | C50 | C48 | N44 | 60.3° | 111.4° |
| C51 | C50 | C48 | O49 | 121.2° | 68.6° |
| C50 | C51 | H38 | H39 | 145.0° | 145.6° |
| C50 | C51 | C52 | H40 | 109.4° | 107.5° |
| C50 | C51 | C52 | H41 | 109.4° | 107.5° |
| C52 | C51 | H38 | H39 | 145.0° | 145.7° |
| C51 | C52 | H40 | H41 | 144.9° | 145.7° |
| C46 | C43 | C45 | C42 | 119.5° | 120.0° |
| C46 | C43 | C42 | N44 | 86.8° | 65.2° |
| C46 | C43 | C42 | C40 | 151.0° | 174.9° |
| C46 | C43 | C42 | H27 | 31.9° | 54.8° |
| C46 | C43 | C45 | H29 | 61.9° | 55.1° |
| C46 | C43 | C45 | H30 | 58.2° | 64.9° |
| C46 | C43 | C45 | H31 | 178.2° | 175.1° |
| C43 | C46 | H32 | H33 | 120.0° | 120.0° |
| C43 | C46 | H32 | H34 | 120.0° | 120.0° |
| C43 | C46 | H33 | H34 | 120.0° | 120.0° |
| C46 | C43 | C47 | H35 | 180.0° | 60.0° |
| C46 | C43 | C47 | H36 | 60.0° | 60.0° |
| C46 | C43 | C47 | H37 | 60.0° | 180.0° |
| C45 | C43 | C42 | N44 | 153.5° | 174.8° |
| C45 | C43 | C42 | C40 | 31.4° | 54.9° |
| C45 | C43 | C42 | H27 | 87.7° | 65.2° |
| C43 | C45 | H29 | H30 | 120.0° | 120.0° |
| C43 | C45 | H29 | H31 | 120.0° | 120.0° |
| C43 | C45 | H30 | H31 | 120.0° | 120.0° |
| C45 | C43 | C46 | H32 | 62.1° | 60.0° |
| C45 | C43 | C46 | H33 | 177.9° | 180.0° |
| C45 | C43 | C46 | H34 | 57.8° | 60.0° |
| C45 | C43 | C47 | H35 | 62.2° | 60.0° |
| C45 | C43 | C47 | H36 | 57.8° | 180.0° |
| C45 | C43 | C47 | H37 | 177.8° | 60.0° |
| C43 | C42 | N44 | C40 | 126.4° | 119.9° |
| C43 | C42 | N44 | H27 | 118.0° | 120.1° |
| C43 | C42 | N44 | C48 | 121.7° | 85.0° |
| C43 | C42 | C40 | H27 | 118.9° | 120.1° |
| C43 | C42 | C40 | O41 | 85.3° | 80.8° |
| C43 | C42 | C40 | N39 | 98.1° | 99.3° |
| C43 | C42 | N44 | H28 | 58.3° | 94.9° |
| C42 | C43 | C45 | H29 | 57.7° | 64.9° |
| C42 | C43 | C45 | H30 | 177.7° | 175.1° |
| C42 | C43 | C45 | H31 | 62.3° | 55.1° |
| C42 | C43 | C46 | H32 | 59.8° | 60.0° |
| C42 | C43 | C46 | H33 | 60.2° | 60.0° |
| C42 | C43 | C46 | H34 | 179.8° | 180.0° |
| C42 | C43 | C47 | H35 | 61.2° | 180.0° |
| C42 | C43 | C47 | H36 | 178.8° | 60.0° |
| C42 | C43 | C47 | H37 | 58.9° | 60.0° |
| O16 | C15 | C14 | H2 | 120.3° | 120.0° |
| O16 | C15 | C14 | H3 | 120.3° | 120.0° |
| C15 | O16 | C17 | C18 | 58.5° | 180.0° |
| O16 | C15 | C14 | O13 | 84.4° | 65.0° |
| O16 | C15 | H2 | H3 | 119.2° | 120.0° |
| C15 | O16 | C17 | H4 | 61.7° | 60.0° |
| C15 | O16 | C17 | H5 | 178.6° | 60.0° |
| O16 | C15 | C14 | H12 | 155.2° | 175.0° |
| O16 | C15 | C14 | H13 | 36.0° | 55.0° |
| C14 | C15 | O16 | C17 | 113.7° | 180.0° |
| C15 | C14 | O13 | H12 | 120.4° | 119.9° |
| C15 | C14 | O13 | H13 | 120.4° | 120.0° |
| C15 | C14 | O13 | C78 | 96.2° | 180.0° |
| C14 | C15 | H2 | H3 | 119.2° | 120.0° |
| C15 | C14 | H12 | H13 | 118.8° | 120.0° |
| C52 | C50 | C48 | N44 | 131.7° | 179.9° |
| C52 | C50 | C48 | O49 | 49.8° | 0.0° |
| C50 | C52 | H40 | H41 | 144.9° | 145.6° |
| C50 | C48 | N44 | C42 | 151.4° | 180.0° |
| C50 | C48 | N44 | O49 | 178.4° | 179.9° |
| C50 | C48 | N44 | H28 | 28.7° | 0.1° |
| C48 | C50 | C51 | H38 | 0.4° | 0.1° |
| C48 | C50 | C51 | H39 | 140.9° | 145.0° |
| C48 | C50 | C52 | H40 | 0.0° | 145.0° |
| C48 | C50 | C52 | H41 | 141.2° | 0.0° |
| C59 | N56 | C79 | C78 | 7.1° | 170.0° |
| N56 | C59 | C58 | H47 | 61.1° | 61.6° |
| N56 | C59 | C58 | H48 | 179.6° | 178.3° |
| N56 | C59 | H49 | H50 | 119.1° | 120.0° |
| C59 | N56 | C60 | H51 | 162.8° | 179.3° |
| C59 | N56 | C60 | H52 | 77.5° | 60.7° |
| C59 | N56 | C79 | H74 | 128.3° | 50.0° |
| C59 | N56 | C79 | H75 | 114.1° | 70.0° |
| N56 | C79 | C78 | H74 | 121.2° | 120.0° |
| N56 | C79 | C78 | H75 | 121.2° | 120.0° |
| N56 | C79 | C78 | O13 | 71.0° | 65.0° |
| C79 | N56 | C59 | H49 | 95.9° | 63.2° |
| C79 | N56 | C59 | H50 | 23.5° | 56.8° |
| C79 | N56 | C60 | H51 | 33.8° | 56.9° |
| C79 | N56 | C60 | H52 | 153.5° | 63.2° |
| N56 | C79 | C78 | H72 | 168.9° | 55.0° |
| N56 | C79 | C78 | H73 | 49.2° | 175.0° |
| N56 | C79 | H74 | H75 | 116.1° | 120.0° |
| O16 | C17 | C18 | H4 | 120.2° | 120.0° |
| O16 | C17 | C18 | H5 | 120.1° | 120.1° |
| O16 | C17 | C18 | O19 | 129.1° | 65.0° |
| C17 | O16 | C15 | H2 | 126.0° | 60.0° |
| C17 | O16 | C15 | H3 | 6.6° | 60.0° |
| O16 | C17 | H4 | H5 | 119.6° | 120.0° |
| O16 | C17 | C18 | H14 | 9.0° | 175.0° |
| O16 | C17 | C18 | H15 | 110.8° | 55.0° |
| C17 | C18 | O19 | H14 | 120.0° | 120.0° |
| C17 | C18 | O19 | H15 | 120.1° | 120.0° |
| C17 | C18 | O19 | C20 | 102.7° | 180.0° |
| C18 | C17 | H4 | H5 | 119.6° | 120.0° |
| C17 | C18 | H14 | H15 | 119.8° | 120.0° |
| C42 | N44 | C48 | H28 | 180.0° | 179.9° |
| N44 | C42 | C40 | H27 | 116.2° | 120.0° |
| C42 | N44 | C48 | O49 | 27.0° | 0.1° |
| N44 | C42 | C40 | O41 | 39.6° | 39.2° |
| N44 | C42 | C40 | N39 | 137.0° | 140.8° |
| C48 | N44 | C42 | C40 | 111.8° | 155.1° |
| C48 | N44 | C42 | H27 | 3.7° | 35.1° |
| C42 | C40 | O41 | N39 | 176.4° | 180.0° |
| C42 | C40 | N39 | C38 | 2.5° | 4.5° |
| C42 | C40 | N39 | C34 | 179.2° | 175.4° |
| C40 | C42 | N44 | H28 | 68.1° | 25.0° |
| O49 | C48 | N44 | H28 | 152.9° | 180.0° |
| C79 | C78 | O13 | C14 | 112.4° | 179.9° |
| C79 | C78 | O13 | H72 | 120.2° | 120.0° |
| C79 | C78 | O13 | H73 | 120.2° | 119.9° |
| C79 | C78 | H72 | H73 | 119.5° | 119.9° |
| C78 | C79 | H74 | H75 | 116.1° | 120.1° |
| O13 | C14 | C15 | H2 | 35.9° | 175.0° |
| O13 | C14 | C15 | H3 | 155.3° | 55.0° |
| O13 | C14 | H12 | H13 | 118.7° | 120.1° |
| C14 | O13 | C78 | H72 | 7.8° | 60.0° |
| C14 | O13 | C78 | H73 | 127.5° | 60.0° |
| C78 | O13 | C14 | H12 | 143.4° | 60.0° |
| C78 | O13 | C14 | H13 | 24.2° | 60.0° |
| O13 | C78 | H72 | H73 | 119.5° | 120.0° |
| O13 | C78 | C79 | H74 | 50.3° | 55.0° |
| O13 | C78 | C79 | H75 | 167.8° | 175.0° |
| O41 | C40 | N39 | C38 | 173.9° | 175.5° |
| O41 | C40 | N39 | C34 | 2.8° | 4.5° |
| O41 | C40 | C42 | H27 | 155.8° | 159.2° |
| C18 | O19 | C20 | C25 | 135.6° | 180.0° |
| C18 | O19 | C20 | C21 | 50.6° | 0.2° |
| O19 | C18 | C17 | H4 | 110.8° | 55.0° |
| O19 | C18 | C17 | H5 | 9.0° | 175.0° |
| O19 | C18 | H14 | H15 | 119.8° | 120.0° |
| C40 | N39 | C38 | C34 | 176.9° | 179.9° |
| C40 | N39 | C34 | C33 | 65.4° | 59.6° |
| C40 | N39 | C38 | C37 | 151.9° | 155.9° |
| C40 | N39 | C34 | C36 | 174.5° | 179.0° |
| C40 | N39 | C34 | H21 | 58.0° | 61.5° |
| C40 | N39 | C38 | H25 | 33.0° | 37.1° |
| C40 | N39 | C38 | H26 | 89.2° | 85.2° |
| N39 | C40 | C42 | H27 | 20.8° | 20.8° |
| O35 | C33 | C34 | N39 | 33.8° | 0.7° |
| O35 | C33 | N32 | C34 | 177.8° | 180.0° |
| O35 | C33 | N32 | C31 | 20.0° | 0.0° |
| O35 | C33 | C34 | C36 | 82.9° | 118.6° |
| O35 | C33 | N32 | H20 | 160.0° | 180.0° |
| O35 | C33 | C34 | H21 | 157.6° | 120.4° |
| O19 | C20 | C25 | C31 | 0.1° | 0.3° |
| O19 | C20 | C25 | C21 | 174.0° | 179.8° |
| O19 | C20 | C25 | C24 | 175.7° | 179.8° |
| O19 | C20 | C21 | C22 | 170.8° | 179.7° |
| O19 | C20 | C21 | H6 | 9.2° | 0.3° |
| C20 | O19 | C18 | H14 | 17.4° | 60.0° |
| C20 | O19 | C18 | H15 | 137.3° | 60.0° |
| C38 | N39 | C34 | C33 | 117.4° | 120.5° |
| N39 | C38 | C37 | H25 | 118.9° | 118.8° |
| N39 | C38 | C37 | H26 | 118.9° | 119.0° |
| C38 | N39 | C34 | C36 | 2.6° | 1.1° |
| N39 | C38 | C37 | C36 | 37.1° | 37.0° |
| N39 | C38 | C37 | O54 | 81.1° | 155.1° |
| C38 | N39 | C34 | H21 | 119.2° | 118.4° |
| N39 | C38 | C37 | H24 | 154.4° | 81.1° |
| N39 | C38 | H25 | H26 | 123.2° | 122.4° |
| N39 | C34 | C33 | N32 | 148.4° | 179.3° |
| N39 | C34 | C33 | C36 | 116.7° | 117.8° |
| N39 | C34 | C33 | H21 | 123.8° | 121.2° |
| C34 | N39 | C38 | C37 | 25.0° | 24.1° |
| N39 | C34 | C36 | H21 | 117.2° | 119.5° |
| N39 | C34 | C36 | C37 | 21.0° | 22.2° |
| N39 | C34 | C36 | H22 | 98.2° | 140.6° |
| N39 | C34 | C36 | H23 | 140.1° | 96.2° |
| C34 | N39 | C38 | H25 | 143.9° | 143.0° |
| C34 | N39 | C38 | H26 | 93.9° | 94.8° |
| C33 | N32 | C31 | H20 | 180.0° | 179.9° |
| C33 | N32 | C31 | C25 | 67.5° | 180.0° |
| N32 | C33 | C34 | C36 | 95.0° | 61.4° |
| C33 | N32 | C31 | H18 | 53.1° | 60.0° |
| C33 | N32 | C31 | H19 | 171.9° | 59.9° |
| N32 | C33 | C34 | H21 | 24.6° | 59.6° |
| C34 | C33 | N32 | C31 | 157.8° | 179.9° |
| C33 | C34 | C36 | H21 | 119.7° | 121.0° |
| C33 | C34 | C36 | C37 | 144.1° | 97.3° |
| C34 | C33 | N32 | H20 | 22.2° | 0.0° |
| C33 | C34 | C36 | H22 | 24.9° | 21.1° |
| C33 | C34 | C36 | H23 | 96.8° | 144.4° |
| N32 | C31 | C25 | H18 | 120.6° | 120.0° |
| N32 | C31 | C25 | H19 | 120.6° | 120.1° |
| N32 | C31 | C25 | C20 | 152.2° | 80.0° |
| N32 | C31 | C25 | C24 | 32.4° | 100.0° |
| N32 | C31 | H18 | H19 | 118.2° | 119.9° |
| C31 | C25 | C20 | C24 | 175.6° | 180.0° |
| C31 | C25 | C20 | C21 | 173.9° | 180.0° |
| C31 | C25 | C24 | C23 | 172.5° | 180.0° |
| C31 | C25 | C24 | H7 | 7.5° | 0.1° |
| C25 | C31 | H18 | H19 | 118.3° | 120.0° |
| C25 | C31 | N32 | H20 | 112.5° | 0.1° |
| C38 | C37 | C36 | C34 | 36.1° | 35.5° |
| C38 | C37 | C36 | O54 | 119.7° | 118.1° |
| C38 | C37 | C36 | H24 | 117.3° | 118.1° |
| C38 | C37 | O54 | H24 | 123.8° | 123.9° |
| C38 | C37 | C36 | H22 | 83.1° | 153.9° |
| C38 | C37 | C36 | H23 | 155.2° | 82.8° |
| C37 | C38 | H25 | H26 | 123.2° | 122.2° |
| C38 | C37 | O54 | H42 | 180.0° | 67.8° |
| C34 | C36 | C37 | H22 | 119.2° | 118.4° |
| C34 | C36 | C37 | H23 | 119.2° | 118.3° |
| C34 | C36 | C37 | O54 | 83.6° | 153.6° |
| C34 | C36 | H22 | H23 | 122.4° | 123.2° |
| C34 | C36 | C37 | H24 | 153.4° | 82.6° |
| C25 | C20 | C21 | C22 | 2.7° | 0.0° |
| C20 | C25 | C24 | C23 | 3.0° | 0.0° |
| C25 | C20 | C21 | H6 | 177.3° | 180.0° |
| C20 | C25 | C24 | H7 | 177.0° | 179.9° |
| C20 | C25 | C31 | H18 | 31.6° | 160.0° |
| C20 | C25 | C31 | H19 | 87.3° | 40.1° |
| C21 | C20 | C25 | C24 | 1.7° | 0.0° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 5.9° | 0.0° |
| C20 | C21 | C22 | C26 | 164.8° | 180.0° |
| C25 | C24 | C23 | H7 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C25 | C24 | C23 | H16 | 179.8° | 180.0° |
| C24 | C25 | C31 | H18 | 152.9° | 20.0° |
| C24 | C25 | C31 | H19 | 88.2° | 139.9° |
| C21 | C22 | C23 | C24 | 4.7° | 0.1° |
| C21 | C22 | C23 | C26 | 170.5° | 180.0° |
| C21 | C22 | C26 | C27 | 40.8° | 132.3° |
| C21 | C22 | C26 | S30 | 144.4° | 48.0° |
| C21 | C22 | C23 | H16 | 175.3° | 180.0° |
| C36 | C37 | O54 | H24 | 122.3° | 123.9° |
| C37 | C36 | C34 | H21 | 96.2° | 141.7° |
| C37 | C36 | H22 | H23 | 122.4° | 123.3° |
| C36 | C37 | C38 | H25 | 156.0° | 155.9° |
| C36 | C37 | C38 | H26 | 81.8° | 82.0° |
| C36 | C37 | O54 | H42 | 66.1° | 180.0° |
| O54 | C37 | C36 | H22 | 157.2° | 88.1° |
| O54 | C37 | C36 | H23 | 35.6° | 35.3° |
| O54 | C37 | C38 | H25 | 37.8° | 86.0° |
| O54 | C37 | C38 | H26 | 160.0° | 36.1° |
| C24 | C23 | C22 | H16 | 180.0° | 180.0° |
| C24 | C23 | C22 | C26 | 165.9° | 179.9° |
| C23 | C22 | C26 | C27 | 129.7° | 47.6° |
| C23 | C22 | C26 | S30 | 45.1° | 132.0° |
| C23 | C22 | C21 | H6 | 174.1° | 180.0° |
| C22 | C23 | C24 | H7 | 179.8° | 180.0° |
| C22 | C26 | C27 | C55 | 6.8° | 0.1° |
| C22 | C26 | C27 | S30 | 175.1° | 179.7° |
| C22 | C26 | C27 | N28 | 174.3° | 180.0° |
| C22 | C26 | S30 | C29 | 175.3° | 179.9° |
| C26 | C22 | C21 | H6 | 15.2° | 0.0° |
| C26 | C22 | C23 | H16 | 14.1° | 0.1° |
| C55 | C27 | C26 | N28 | 178.9° | 179.9° |
| C55 | C27 | C26 | S30 | 178.1° | 179.8° |
| C55 | C27 | N28 | C29 | 178.3° | 179.9° |
| C27 | C55 | H43 | H44 | 120.0° | 120.0° |
| C27 | C55 | H43 | H45 | 120.0° | 120.0° |
| C27 | C55 | H44 | H45 | 120.0° | 120.0° |
| C27 | C26 | S30 | C29 | 0.6° | 0.4° |
| C26 | C27 | N28 | C29 | 0.7° | 0.0° |
| C26 | C27 | C55 | H43 | 178.9° | 94.6° |
| C26 | C27 | C55 | H44 | 58.9° | 145.5° |
| C26 | C27 | C55 | H45 | 61.1° | 25.4° |
| S30 | C26 | C27 | N28 | 0.9° | 0.3° |
| C26 | S30 | C29 | N28 | 0.2° | 0.4° |
| C26 | S30 | C29 | H17 | 179.7° | 179.9° |
| C27 | N28 | C29 | S30 | 0.2° | 0.3° |
| C27 | N28 | C29 | H17 | 179.8° | 180.0° |
| N28 | C27 | C55 | H43 | 0.0° | 85.5° |
| N28 | C27 | C55 | H44 | 120.0° | 34.4° |
| N28 | C27 | C55 | H45 | 120.0° | 154.5° |
| S30 | C29 | N28 | H17 | 180.0° | 179.7° |
| H1 | C10 | C9 | H10 | 1.9° | 0.6° |
| H1 | C10 | C11 | H11 | 1.5° | 0.6° |
| H2 | C15 | C14 | H12 | 84.5° | 55.0° |
| H2 | C15 | C14 | H13 | 156.3° | 65.0° |
| H3 | C15 | C14 | H12 | 34.9° | 65.0° |
| H3 | C15 | C14 | H13 | 84.3° | 175.0° |
| H4 | C17 | C18 | H14 | 129.2° | 65.0° |
| H4 | C17 | C18 | H15 | 9.3° | 175.1° |
| H5 | C17 | C18 | H14 | 111.1° | 55.0° |
| H5 | C17 | C18 | H15 | 129.0° | 65.0° |
| H7 | C24 | C23 | H16 | 0.2° | 0.1° |
| H18 | C31 | N32 | H20 | 126.9° | 120.1° |
| H19 | C31 | N32 | H20 | 8.1° | 120.0° |
| H21 | C34 | C36 | H22 | 144.6° | 99.9° |
| H21 | C34 | C36 | H23 | 22.9° | 23.4° |
| H22 | C36 | C37 | H24 | 34.2° | 35.7° |
| H23 | C36 | C37 | H24 | 87.5° | 159.1° |
| H24 | C37 | C38 | H25 | 86.7° | 37.8° |
| H24 | C37 | C38 | H26 | 35.5° | 159.9° |
| H24 | C37 | O54 | H42 | 56.2° | 56.1° |
| H27 | C42 | N44 | H28 | 176.3° | 145.0° |
| H29 | C45 | H30 | H31 | 120.0° | 120.0° |
| H32 | C46 | H33 | H34 | 120.0° | 120.0° |
| H35 | C47 | H36 | H37 | 120.0° | 120.0° |
| H38 | C51 | C52 | H40 | 0.0° | 145.0° |
| H38 | C51 | C52 | H41 | 141.3° | 0.0° |
| H39 | C51 | C52 | H40 | 141.3° | 0.0° |
| H39 | C51 | C52 | H41 | 0.0° | 145.1° |
| H43 | C55 | H44 | H45 | 120.0° | 120.0° |
| H47 | C58 | C59 | H49 | 59.2° | 178.5° |
| H47 | C58 | C59 | H50 | 178.6° | 58.4° |
| H48 | C58 | C59 | H49 | 60.1° | 58.4° |
| H48 | C58 | C59 | H50 | 59.3° | 61.7° |
| H51 | C60 | C61 | H53 | 62.3° | 61.7° |
| H51 | C60 | C61 | H54 | 57.3° | 58.3° |
| H52 | C60 | C61 | H53 | 178.0° | 58.4° |
| H52 | C60 | C61 | H54 | 62.4° | 178.4° |
| H55 | C62 | C63 | H57 | 0.0° | 145.1° |
| H55 | C62 | C63 | H58 | 141.1° | 0.0° |
| H55 | C62 | C64 | H59 | 145.7° | 0.0° |
| H56 | C62 | C63 | H57 | 141.1° | 0.0° |
| H56 | C62 | C63 | H58 | 0.0° | 145.1° |
| H56 | C62 | C64 | H59 | 4.6° | 145.0° |
| H57 | C63 | C64 | H59 | 145.8° | 145.0° |
| H58 | C63 | C64 | H59 | 4.7° | 0.0° |
| H60 | C65 | H61 | H62 | 120.0° | 120.0° |
| H63 | C67 | C68 | H65 | 81.8° | 151.1° |
| H63 | C67 | C68 | H66 | 160.3° | 89.7° |
| H64 | C67 | C68 | H65 | 37.4° | 87.6° |
| H64 | C67 | C68 | H66 | 80.5° | 31.6° |
| H67 | C75 | C76 | H69 | 39.2° | 86.1° |
| H67 | C75 | C76 | H70 | 79.6° | 34.8° |
| H68 | C75 | C76 | H69 | 78.3° | 155.2° |
| H68 | C75 | C76 | H70 | 162.9° | 83.9° |
| H72 | C78 | C79 | H74 | 69.9° | 175.0° |
| H72 | C78 | C79 | H75 | 47.6° | 64.9° |
| H73 | C78 | C79 | H74 | 170.4° | 65.0° |
| H73 | C78 | C79 | H75 | 72.0° | 55.0° |
