QIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O53 | C52 | sing | 1.43Å | 1.42Å | |
| C52 | C51 | sing | 1.55Å | 1.52Å | |
| C52 | C54 | sing | 1.55Å | 1.53Å | |
| C51 | C50 | sing | 1.54Å | 1.54Å | |
| CL38 | C39 | sing | 1.74Å | 1.75Å | |
| C54 | N55 | sing | 1.48Å | 1.47Å | |
| C40 | C39 | doub | 1.38Å | 1.37Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| N55 | C50 | sing | 1.47Å | 1.47Å | |
| N55 | C56 | sing | 1.35Å | 1.36Å | |
| O66 | N67 | sing | 1.21Å | 1.43Å | Aromatic |
| O66 | C65 | sing | 1.34Å | 1.34Å | Aromatic |
| C50 | C48 | sing | 1.51Å | 1.53Å | |
| N67 | C62 | doub | 1.30Å | 1.30Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C56 | C58 | sing | 1.51Å | 1.53Å | |
| C56 | O57 | doub | 1.21Å | 1.22Å | |
| C58 | C65 | sing | 1.51Å | 1.50Å | |
| C58 | C59 | sing | 1.53Å | 1.54Å | |
| C48 | N47 | sing | 1.35Å | 1.34Å | |
| C48 | O49 | doub | 1.21Å | 1.24Å | |
| C65 | C64 | doub | 1.35Å | 1.35Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C45 | sing | 1.51Å | 1.53Å | |
| N47 | C45 | sing | 1.46Å | 1.47Å | |
| C62 | C64 | sing | 1.41Å | 1.42Å | Aromatic |
| C62 | C63 | sing | 1.51Å | 1.50Å | |
| O71 | C70 | doub | 1.21Å | 1.23Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C61 | C59 | sing | 1.53Å | 1.52Å | |
| C59 | C60 | sing | 1.53Å | 1.53Å | |
| C70 | C46 | sing | 1.51Å | 1.51Å | |
| C70 | N69 | sing | 1.35Å | 1.33Å | |
| CL30 | C29 | sing | 1.74Å | 1.75Å | |
| C68 | N69 | sing | 1.46Å | 1.45Å | |
| C68 | C1 | sing | 1.53Å | 1.51Å | |
| C29 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C31 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C37 | sing | 1.43Å | 1.43Å | |
| C27 | C26 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C32 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C20 | doub | 1.32Å | 1.37Å | Aromatic |
| C22 | C24 | sing | 1.46Å | 1.44Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.49Å | |
| C37 | C36 | sing | 1.53Å | 1.51Å | |
| C20 | S19 | sing | 1.75Å | 1.74Å | Aromatic |
| O35 | C36 | sing | 1.43Å | 1.43Å | |
| O35 | C34 | sing | 1.43Å | 1.42Å | |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C33 | O3 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | sing | 1.41Å | 1.45Å | |
| C24 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C25 | N11 | doub | 1.20Å | 1.30Å | |
| S19 | C18 | sing | 1.76Å | 1.72Å | Aromatic |
| C18 | N17 | sing | 1.39Å | 1.38Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| N11 | C10 | sing | 1.46Å | 1.47Å | |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| N17 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| N17 | C15 | sing | 1.35Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.50Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.46Å | 1.46Å | |
| C7 | N6 | sing | 1.35Å | 1.33Å | |
| C7 | C9 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.47Å | |
| C12 | N13 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | N14 | doub | 1.31Å | 1.31Å | Aromatic |
| N13 | N14 | sing | 1.29Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| N11 | H24 | sing | 1.01Å | 1.00Å | |
| N11 | H25 | sing | 1.01Å | 1.00Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.08Å | 1.08Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.08Å | 1.08Å | |
| C41 | H36 | sing | 1.08Å | 1.08Å | |
| C42 | H37 | sing | 1.08Å | 1.08Å | |
| C43 | H38 | sing | 1.08Å | 1.08Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C46 | H40 | sing | 1.09Å | 1.10Å | |
| C46 | H41 | sing | 1.09Å | 1.10Å | |
| N47 | H42 | sing | 0.97Å | 1.00Å | |
| C50 | H43 | sing | 1.09Å | 1.10Å | |
| C51 | H44 | sing | 1.09Å | 1.10Å | |
| C51 | H45 | sing | 1.09Å | 1.10Å | |
| C52 | H46 | sing | 1.09Å | 1.10Å | |
| O53 | H47 | sing | 0.97Å | 0.95Å | |
| C54 | H48 | sing | 1.09Å | 1.10Å | |
| C54 | H49 | sing | 1.09Å | 1.10Å | |
| C58 | H50 | sing | 1.09Å | 1.10Å | |
| C59 | H51 | sing | 1.09Å | 1.10Å | |
| C60 | H52 | sing | 1.09Å | 1.10Å | |
| C60 | H53 | sing | 1.09Å | 1.10Å | |
| C60 | H54 | sing | 1.09Å | 1.10Å | |
| C61 | H55 | sing | 1.09Å | 1.10Å | |
| C61 | H56 | sing | 1.09Å | 1.10Å | |
| C61 | H57 | sing | 1.09Å | 1.10Å | |
| C63 | H58 | sing | 1.09Å | 1.10Å | |
| C63 | H59 | sing | 1.09Å | 1.10Å | |
| C63 | H60 | sing | 1.09Å | 1.10Å | |
| C64 | H61 | sing | 1.08Å | 1.08Å | |
| C68 | H62 | sing | 1.09Å | 1.10Å | |
| C68 | H63 | sing | 1.09Å | 1.10Å | |
| N69 | H64 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O53 | C52 | C51 | 109.2° | 111.0° |
| O53 | C52 | C54 | 109.3° | 111.1° |
| O53 | C52 | H46 | 113.0° | 110.9° |
| C52 | O53 | H47 | 109.5° | 114.0° |
| C51 | C52 | C54 | 102.0° | 101.6° |
| C52 | C51 | C50 | 105.0° | 102.9° |
| C52 | C51 | H44 | 110.6° | 110.7° |
| C52 | C51 | H45 | 110.5° | 110.9° |
| C51 | C52 | H46 | 111.4° | 111.0° |
| C52 | C54 | N55 | 102.5° | 104.9° |
| C54 | C52 | H46 | 111.3° | 111.0° |
| C52 | C54 | H48 | 111.2° | 110.4° |
| C52 | C54 | H49 | 111.2° | 110.3° |
| C51 | C50 | N55 | 103.3° | 107.4° |
| C51 | C50 | C48 | 109.2° | 109.9° |
| C51 | C50 | H43 | 109.6° | 109.9° |
| C50 | C51 | H44 | 110.6° | 110.7° |
| C50 | C51 | H45 | 110.6° | 110.7° |
| CL38 | C39 | C40 | 120.4° | 120.0° |
| CL38 | C39 | C42 | 118.9° | 120.0° |
| C54 | N55 | C50 | 111.5° | 108.6° |
| C54 | N55 | C56 | 128.5° | 125.7° |
| N55 | C54 | H48 | 111.2° | 110.4° |
| N55 | C54 | H49 | 111.2° | 110.3° |
| C39 | C40 | C41 | 119.9° | 120.0° |
| C40 | C39 | C42 | 120.5° | 120.0° |
| C39 | C40 | H35 | 120.0° | 120.0° |
| C40 | C41 | C44 | 121.5° | 120.0° |
| C41 | C40 | H35 | 120.1° | 120.0° |
| C40 | C41 | H36 | 119.3° | 120.0° |
| C39 | C42 | C43 | 118.7° | 120.0° |
| C39 | C42 | H37 | 120.6° | 120.0° |
| C41 | C44 | C43 | 116.7° | 120.0° |
| C41 | C44 | C45 | 121.9° | 120.0° |
| C44 | C41 | H36 | 119.2° | 120.0° |
| C50 | N55 | C56 | 119.9° | 125.8° |
| N55 | C50 | C48 | 114.0° | 109.9° |
| N55 | C50 | H43 | 110.6° | 109.9° |
| N55 | C56 | C58 | 119.8° | 120.0° |
| N55 | C56 | O57 | 120.3° | 120.1° |
| N67 | O66 | C65 | 108.3° | 111.6° |
| O66 | N67 | C62 | 105.7° | 111.6° |
| O66 | C65 | C58 | 117.5° | 126.8° |
| O66 | C65 | C64 | 109.2° | 106.5° |
| C50 | C48 | N47 | 115.8° | 120.0° |
| C50 | C48 | O49 | 120.8° | 120.0° |
| C48 | C50 | H43 | 109.8° | 109.9° |
| N67 | C62 | C64 | 110.9° | 106.4° |
| N67 | C62 | C63 | 121.2° | 126.8° |
| C42 | C43 | C44 | 122.5° | 120.0° |
| C43 | C42 | H37 | 120.6° | 120.0° |
| C42 | C43 | H38 | 118.7° | 120.0° |
| C58 | C56 | O57 | 119.8° | 120.0° |
| C56 | C58 | C65 | 107.9° | 109.5° |
| C56 | C58 | C59 | 110.4° | 109.5° |
| C56 | C58 | H50 | 108.6° | 109.5° |
| C65 | C58 | C59 | 112.3° | 109.5° |
| C58 | C65 | C64 | 133.3° | 126.8° |
| C65 | C58 | H50 | 109.0° | 109.5° |
| C58 | C59 | C61 | 109.4° | 109.5° |
| C58 | C59 | C60 | 111.8° | 109.5° |
| C59 | C58 | H50 | 108.5° | 109.4° |
| C58 | C59 | H51 | 107.9° | 109.5° |
| N47 | C48 | O49 | 122.6° | 120.0° |
| C48 | N47 | C45 | 120.0° | 120.0° |
| C48 | N47 | H42 | 120.0° | 120.0° |
| C65 | C64 | C62 | 105.8° | 104.0° |
| C65 | C64 | H61 | 127.1° | 128.0° |
| C43 | C44 | C45 | 121.2° | 120.0° |
| C44 | C43 | H38 | 118.8° | 120.0° |
| C44 | C45 | N47 | 115.0° | 109.5° |
| C44 | C45 | C46 | 113.1° | 109.5° |
| C44 | C45 | H39 | 106.3° | 109.5° |
| N47 | C45 | C46 | 108.4° | 109.5° |
| N47 | C45 | H39 | 107.1° | 109.4° |
| C45 | N47 | H42 | 120.0° | 120.0° |
| C64 | C62 | C63 | 127.9° | 126.8° |
| C62 | C64 | H61 | 127.1° | 128.0° |
| C62 | C63 | H58 | 109.5° | 109.5° |
| C62 | C63 | H59 | 109.5° | 109.4° |
| C62 | C63 | H60 | 109.5° | 109.5° |
| O71 | C70 | C46 | 119.9° | 120.0° |
| O71 | C70 | N69 | 123.7° | 120.0° |
| C45 | C46 | C70 | 112.2° | 109.4° |
| C46 | C45 | H39 | 106.4° | 109.5° |
| C45 | C46 | H40 | 108.8° | 109.5° |
| C45 | C46 | H41 | 108.8° | 109.4° |
| C61 | C59 | C60 | 111.5° | 109.5° |
| C61 | C59 | H51 | 108.1° | 109.5° |
| C59 | C61 | H55 | 109.5° | 109.5° |
| C59 | C61 | H56 | 109.5° | 109.5° |
| C59 | C61 | H57 | 109.4° | 109.4° |
| C60 | C59 | H51 | 108.0° | 109.5° |
| C59 | C60 | H52 | 109.5° | 109.5° |
| C59 | C60 | H53 | 109.4° | 109.5° |
| C59 | C60 | H54 | 109.5° | 109.5° |
| C46 | C70 | N69 | 116.2° | 120.0° |
| C70 | C46 | H40 | 108.8° | 109.5° |
| C70 | C46 | H41 | 108.8° | 109.4° |
| C70 | N69 | C68 | 126.7° | 120.0° |
| C70 | N69 | H64 | 116.6° | 120.0° |
| CL30 | C29 | C28 | 118.6° | 119.7° |
| CL30 | C29 | C31 | 120.1° | 119.8° |
| N69 | C68 | C1 | 111.1° | 109.5° |
| N69 | C68 | H62 | 109.1° | 109.5° |
| N69 | C68 | H63 | 109.0° | 109.5° |
| C68 | N69 | H64 | 116.7° | 120.0° |
| C68 | C1 | O2 | 107.2° | 109.5° |
| C68 | C1 | H1 | 110.0° | 109.5° |
| C68 | C1 | H2 | 110.0° | 109.4° |
| C1 | C68 | H62 | 109.1° | 109.5° |
| C1 | C68 | H63 | 109.1° | 109.4° |
| C28 | C29 | C31 | 121.3° | 120.5° |
| C29 | C28 | C27 | 119.3° | 120.2° |
| C29 | C28 | H30 | 120.4° | 119.9° |
| C29 | C31 | C32 | 119.2° | 120.3° |
| C29 | C31 | H14 | 120.4° | 119.8° |
| C1 | O2 | C37 | 114.2° | 114.0° |
| O2 | C1 | H1 | 110.0° | 109.5° |
| O2 | C1 | H2 | 110.0° | 109.5° |
| C28 | C27 | C26 | 121.1° | 119.7° |
| C28 | C27 | H13 | 119.5° | 120.1° |
| C27 | C28 | H30 | 120.3° | 119.9° |
| C23 | C22 | C20 | 123.8° | 122.4° |
| C23 | C22 | C24 | 123.3° | 122.3° |
| C22 | C23 | H26 | 109.5° | 109.5° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C22 | C23 | H28 | 109.4° | 109.4° |
| C31 | C32 | C26 | 120.9° | 119.8° |
| C32 | C31 | H14 | 120.4° | 119.9° |
| C31 | C32 | H15 | 119.5° | 120.1° |
| O2 | C37 | C36 | 111.0° | 109.4° |
| O2 | C37 | H33 | 109.1° | 109.5° |
| O2 | C37 | H34 | 109.1° | 109.5° |
| C27 | C26 | C32 | 118.2° | 119.5° |
| C27 | C26 | C25 | 120.0° | 120.2° |
| C26 | C27 | H13 | 119.5° | 120.1° |
| C21 | C20 | C22 | 129.3° | 124.4° |
| C21 | C20 | S19 | 118.1° | 124.4° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C32 | C26 | C25 | 121.3° | 120.2° |
| C26 | C32 | H15 | 119.6° | 120.1° |
| C20 | C22 | C24 | 112.9° | 115.2° |
| C22 | C20 | S19 | 112.6° | 111.2° |
| C22 | C24 | C25 | 128.4° | 122.5° |
| C22 | C24 | C18 | 110.8° | 111.3° |
| C26 | C25 | C24 | 119.1° | 114.8° |
| C26 | C25 | N11 | 115.9° | 114.9° |
| C37 | C36 | O35 | 111.0° | 109.4° |
| C37 | C36 | H31 | 109.1° | 109.5° |
| C37 | C36 | H32 | 109.1° | 109.5° |
| C36 | C37 | H33 | 109.1° | 109.5° |
| C36 | C37 | H34 | 109.1° | 109.4° |
| C20 | S19 | C18 | 91.4° | 92.2° |
| C36 | O35 | C34 | 112.5° | 114.0° |
| O35 | C36 | H31 | 109.1° | 109.5° |
| O35 | C36 | H32 | 109.1° | 109.4° |
| O35 | C34 | C33 | 109.5° | 109.4° |
| O35 | C34 | H18 | 109.5° | 109.5° |
| O35 | C34 | H19 | 109.4° | 109.5° |
| C34 | C33 | O3 | 109.4° | 109.5° |
| C34 | C33 | H16 | 109.5° | 109.5° |
| C34 | C33 | H17 | 109.5° | 109.5° |
| C33 | C34 | H18 | 109.5° | 109.5° |
| C33 | C34 | H19 | 109.5° | 109.5° |
| C33 | O3 | C4 | 113.5° | 114.0° |
| O3 | C33 | H16 | 109.5° | 109.4° |
| O3 | C33 | H17 | 109.5° | 109.4° |
| C25 | C24 | C18 | 120.7° | 126.2° |
| C24 | C25 | N11 | 122.9° | 130.3° |
| C24 | C18 | S19 | 112.2° | 110.1° |
| C24 | C18 | N17 | 127.7° | 125.1° |
| C25 | N11 | C10 | 121.7° | 117.4° |
| C25 | N11 | H24 | 106.3° | 107.9° |
| C25 | N11 | H25 | 106.3° | 107.9° |
| S19 | C18 | N17 | 119.9° | 124.9° |
| C18 | N17 | C12 | 123.2° | 124.7° |
| C18 | N17 | C15 | 133.7° | 129.3° |
| O3 | C4 | C5 | 109.4° | 109.5° |
| O3 | C4 | H20 | 109.5° | 109.4° |
| O3 | C4 | H21 | 109.5° | 109.5° |
| C4 | C5 | N6 | 111.8° | 109.5° |
| C5 | C4 | H20 | 109.5° | 109.4° |
| C5 | C4 | H21 | 109.5° | 109.5° |
| C4 | C5 | H22 | 108.9° | 109.4° |
| C4 | C5 | H23 | 108.9° | 109.5° |
| N11 | C10 | C12 | 107.4° | 109.4° |
| N11 | C10 | C9 | 108.6° | 109.5° |
| N11 | C10 | H6 | 109.1° | 109.5° |
| C10 | N11 | H24 | 106.3° | 107.9° |
| C10 | N11 | H25 | 106.3° | 107.9° |
| O8 | C7 | N6 | 122.4° | 120.0° |
| O8 | C7 | C9 | 120.8° | 120.0° |
| C12 | N17 | C15 | 102.9° | 106.0° |
| N17 | C12 | C10 | 120.4° | 123.1° |
| N17 | C12 | N13 | 112.6° | 107.3° |
| N17 | C15 | C16 | 123.6° | 126.5° |
| N17 | C15 | N14 | 110.6° | 107.0° |
| C12 | C10 | C9 | 114.4° | 109.5° |
| C10 | C12 | N13 | 126.7° | 129.6° |
| C12 | C10 | H6 | 108.9° | 109.5° |
| C10 | C9 | C7 | 108.8° | 109.5° |
| C10 | C9 | H4 | 109.6° | 109.4° |
| C10 | C9 | H5 | 109.6° | 109.5° |
| C9 | C10 | H6 | 108.4° | 109.5° |
| C5 | N6 | C7 | 124.0° | 120.0° |
| C5 | N6 | H3 | 118.0° | 120.0° |
| N6 | C5 | H22 | 108.9° | 109.5° |
| N6 | C5 | H23 | 108.9° | 109.5° |
| N6 | C7 | C9 | 116.7° | 120.0° |
| C7 | N6 | H3 | 118.0° | 120.0° |
| C7 | C9 | H4 | 109.6° | 109.5° |
| C7 | C9 | H5 | 109.6° | 109.5° |
| C16 | C15 | N14 | 125.8° | 126.5° |
| C15 | C16 | H7 | 109.5° | 109.4° |
| C15 | C16 | H8 | 109.5° | 109.4° |
| C15 | C16 | H9 | 109.5° | 109.4° |
| C12 | N13 | N14 | 105.7° | 109.7° |
| C15 | N14 | N13 | 108.0° | 110.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.4° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.4° |
| H16 | C33 | H17 | 109.4° | 109.5° |
| H18 | C34 | H19 | 109.5° | 109.5° |
| H20 | C4 | H21 | 109.5° | 109.5° |
| H22 | C5 | H23 | 109.5° | 109.5° |
| H24 | N11 | H25 | 109.5° | 107.6° |
| H26 | C23 | H27 | 109.4° | 109.5° |
| H26 | C23 | H28 | 109.5° | 109.4° |
| H27 | C23 | H28 | 109.5° | 109.5° |
| H31 | C36 | H32 | 109.5° | 109.5° |
| H33 | C37 | H34 | 109.5° | 109.5° |
| H40 | C46 | H41 | 109.5° | 109.5° |
| H44 | C51 | H45 | 109.5° | 110.7° |
| H48 | C54 | H49 | 109.5° | 110.4° |
| H52 | C60 | H53 | 109.5° | 109.4° |
| H52 | C60 | H54 | 109.5° | 109.5° |
| H53 | C60 | H54 | 109.5° | 109.5° |
| H55 | C61 | H56 | 109.5° | 109.5° |
| H55 | C61 | H57 | 109.4° | 109.5° |
| H56 | C61 | H57 | 109.5° | 109.4° |
| H58 | C63 | H59 | 109.5° | 109.5° |
| H58 | C63 | H60 | 109.4° | 109.5° |
| H59 | C63 | H60 | 109.5° | 109.5° |
| H62 | C68 | H63 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O53 | C52 | C51 | C54 | 115.6° | 118.1° |
| O53 | C52 | C51 | H46 | 125.6° | 123.8° |
| O53 | C52 | C54 | H46 | 125.6° | 123.8° |
| O53 | C52 | C51 | C50 | 78.2° | 153.6° |
| O53 | C52 | C54 | N55 | 77.8° | 155.0° |
| O53 | C52 | C51 | H44 | 41.1° | 88.0° |
| O53 | C52 | C51 | H45 | 162.5° | 35.2° |
| O53 | C52 | C54 | H48 | 163.4° | 86.0° |
| O53 | C52 | C54 | H49 | 41.1° | 36.2° |
| C51 | C52 | C54 | H46 | 119.0° | 118.1° |
| C52 | C51 | C50 | H44 | 119.3° | 118.4° |
| C52 | C51 | C50 | H45 | 119.3° | 118.5° |
| C51 | C52 | C54 | N55 | 37.7° | 36.9° |
| C52 | C51 | C50 | N55 | 22.3° | 22.2° |
| C52 | C51 | C50 | C48 | 144.0° | 97.2° |
| C52 | C51 | C50 | H43 | 95.7° | 141.8° |
| C52 | C51 | H44 | H45 | 122.0° | 123.4° |
| C51 | C52 | O53 | H47 | 180.0° | 180.0° |
| C51 | C52 | C54 | H48 | 81.2° | 155.9° |
| C51 | C52 | C54 | H49 | 156.6° | 81.9° |
| C54 | C52 | C51 | C50 | 37.4° | 35.5° |
| C52 | C54 | N55 | H48 | 118.9° | 118.9° |
| C52 | C54 | N55 | H49 | 118.9° | 118.8° |
| C52 | C54 | N55 | C50 | 25.3° | 24.0° |
| C52 | C54 | N55 | C56 | 156.7° | 155.9° |
| C54 | C52 | C51 | H44 | 156.7° | 153.9° |
| C54 | C52 | C51 | H45 | 81.9° | 82.9° |
| C54 | C52 | O53 | H47 | 69.2° | 67.8° |
| C52 | C54 | H48 | H49 | 123.3° | 122.2° |
| C51 | C50 | N55 | C54 | 2.1° | 0.9° |
| C51 | C50 | N55 | C48 | 118.4° | 119.4° |
| C51 | C50 | N55 | H43 | 117.3° | 119.5° |
| C51 | C50 | N55 | C56 | 179.6° | 178.9° |
| C51 | C50 | C48 | H43 | 120.2° | 121.0° |
| C51 | C50 | C48 | N47 | 83.1° | 61.8° |
| C51 | C50 | C48 | O49 | 86.9° | 118.3° |
| C50 | C51 | H44 | H45 | 122.1° | 123.1° |
| C50 | C51 | C52 | H46 | 156.3° | 82.6° |
| CL38 | C39 | C40 | C42 | 175.8° | 179.7° |
| CL38 | C39 | C40 | C41 | 177.2° | 180.0° |
| CL38 | C39 | C42 | C43 | 177.7° | 180.0° |
| CL38 | C39 | C40 | H35 | 2.8° | 0.1° |
| CL38 | C39 | C42 | H37 | 2.3° | 0.0° |
| C54 | N55 | C50 | C56 | 178.2° | 179.9° |
| C54 | N55 | C50 | C48 | 116.2° | 120.4° |
| C54 | N55 | C56 | C58 | 0.0° | 5.1° |
| C54 | N55 | C56 | O57 | 179.9° | 175.0° |
| C54 | N55 | C50 | H43 | 119.4° | 118.6° |
| N55 | C54 | C52 | H46 | 156.7° | 81.1° |
| N55 | C54 | H48 | H49 | 123.2° | 122.2° |
| C39 | C40 | C41 | H35 | 180.0° | 179.9° |
| C39 | C40 | C41 | C44 | 0.7° | 0.0° |
| C40 | C39 | C42 | C43 | 1.8° | 0.3° |
| C39 | C40 | C41 | H36 | 179.3° | 180.0° |
| C40 | C39 | C42 | H37 | 178.2° | 179.7° |
| C41 | C40 | C39 | C42 | 1.4° | 0.3° |
| C40 | C41 | C44 | H36 | 180.0° | 180.0° |
| C40 | C41 | C44 | C43 | 2.2° | 0.3° |
| C40 | C41 | C44 | C45 | 177.1° | 180.0° |
| C39 | C42 | C43 | H37 | 180.0° | 180.0° |
| C39 | C42 | C43 | C44 | 0.2° | 0.0° |
| C42 | C39 | C40 | H35 | 178.6° | 179.8° |
| C39 | C42 | C43 | H38 | 179.8° | 180.0° |
| C41 | C44 | C43 | C42 | 1.7° | 0.3° |
| C41 | C44 | C43 | C45 | 175.0° | 179.8° |
| C41 | C44 | C45 | N47 | 13.5° | 140.0° |
| C41 | C44 | C45 | C46 | 138.8° | 100.0° |
| C44 | C41 | C40 | H35 | 179.3° | 179.9° |
| C41 | C44 | C43 | H38 | 178.3° | 179.7° |
| C41 | C44 | C45 | H39 | 104.8° | 20.0° |
| N55 | C50 | C48 | H43 | 124.8° | 121.1° |
| C50 | N55 | C56 | C58 | 177.8° | 175.0° |
| C50 | N55 | C56 | O57 | 2.0° | 4.9° |
| N55 | C50 | C48 | N47 | 161.9° | 179.7° |
| N55 | C50 | C48 | O49 | 28.1° | 0.4° |
| N55 | C50 | C51 | H44 | 141.6° | 140.6° |
| N55 | C50 | C51 | H45 | 97.0° | 96.3° |
| C50 | N55 | C54 | H48 | 93.6° | 142.9° |
| C50 | N55 | C54 | H49 | 144.2° | 94.8° |
| C56 | N55 | C50 | C48 | 62.0° | 59.5° |
| N55 | C56 | C58 | O57 | 179.8° | 179.9° |
| N55 | C56 | C58 | C65 | 116.5° | 85.6° |
| N55 | C56 | C58 | C59 | 120.4° | 154.4° |
| C56 | N55 | C50 | H43 | 62.4° | 61.5° |
| C56 | N55 | C54 | H48 | 84.4° | 37.0° |
| C56 | N55 | C54 | H49 | 37.8° | 85.3° |
| N55 | C56 | C58 | H50 | 1.5° | 34.4° |
| N67 | O66 | C65 | C58 | 177.6° | 179.7° |
| N67 | O66 | C65 | C64 | 1.7° | 0.2° |
| O66 | N67 | C62 | C64 | 0.1° | 0.4° |
| O66 | N67 | C62 | C63 | 179.2° | 179.8° |
| C65 | O66 | N67 | C62 | 1.1° | 0.4° |
| O66 | C65 | C58 | C56 | 107.8° | 60.0° |
| O66 | C65 | C58 | C64 | 179.2° | 180.0° |
| O66 | C65 | C58 | C59 | 130.3° | 60.0° |
| O66 | C65 | C64 | C62 | 1.6° | 0.0° |
| O66 | C65 | C58 | H50 | 10.0° | 180.0° |
| O66 | C65 | C64 | H61 | 178.4° | 180.0° |
| C50 | C48 | N47 | O49 | 169.8° | 179.9° |
| C50 | C48 | N47 | C45 | 161.1° | 180.0° |
| C50 | C48 | N47 | H42 | 18.9° | 0.0° |
| C48 | C50 | C51 | H44 | 96.7° | 21.2° |
| C48 | C50 | C51 | H45 | 24.7° | 144.3° |
| N67 | C62 | C64 | C65 | 0.9° | 0.3° |
| N67 | C62 | C64 | C63 | 179.2° | 179.8° |
| N67 | C62 | C63 | H58 | 0.0° | 90.3° |
| N67 | C62 | C63 | H59 | 120.0° | 29.7° |
| N67 | C62 | C63 | H60 | 120.0° | 149.7° |
| N67 | C62 | C64 | H61 | 179.1° | 179.8° |
| C42 | C43 | C44 | H38 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 176.7° | 180.0° |
| C56 | C58 | C65 | C59 | 122.0° | 120.0° |
| C56 | C58 | C65 | H50 | 117.8° | 120.0° |
| C56 | C58 | C59 | H50 | 118.9° | 120.0° |
| C56 | C58 | C65 | C64 | 71.4° | 120.0° |
| C56 | C58 | C59 | C61 | 53.6° | 175.0° |
| C56 | C58 | C59 | C60 | 177.6° | 64.9° |
| C56 | C58 | C59 | H51 | 63.8° | 55.0° |
| O57 | C56 | C58 | C65 | 63.7° | 94.4° |
| O57 | C56 | C58 | C59 | 59.4° | 25.7° |
| O57 | C56 | C58 | H50 | 178.3° | 145.6° |
| C65 | C58 | C59 | H50 | 120.5° | 120.0° |
| C58 | C65 | C64 | C62 | 177.6° | 180.0° |
| C65 | C58 | C59 | C61 | 174.2° | 55.0° |
| C65 | C58 | C59 | C60 | 61.9° | 175.0° |
| C65 | C58 | C59 | H51 | 56.8° | 65.1° |
| C58 | C65 | C64 | H61 | 2.4° | 0.0° |
| C59 | C58 | C65 | C64 | 50.5° | 120.0° |
| C58 | C59 | C61 | C60 | 124.1° | 120.0° |
| C58 | C59 | C61 | H51 | 117.2° | 120.0° |
| C58 | C59 | C60 | H51 | 118.6° | 120.0° |
| C58 | C59 | C60 | H52 | 180.0° | 64.9° |
| C58 | C59 | C60 | H53 | 60.0° | 175.1° |
| C58 | C59 | C60 | H54 | 60.0° | 55.2° |
| C58 | C59 | C61 | H55 | 180.0° | 60.0° |
| C58 | C59 | C61 | H56 | 60.0° | 180.0° |
| C58 | C59 | C61 | H57 | 60.0° | 60.1° |
| C48 | N47 | C45 | C44 | 104.2° | 85.0° |
| C48 | N47 | C45 | H42 | 180.0° | 179.9° |
| C48 | N47 | C45 | C46 | 128.1° | 155.0° |
| C48 | N47 | C45 | H39 | 13.7° | 35.0° |
| N47 | C48 | C50 | H43 | 37.1° | 59.2° |
| O49 | C48 | N47 | C45 | 8.7° | 0.0° |
| O49 | C48 | N47 | H42 | 171.3° | 179.9° |
| O49 | C48 | C50 | H43 | 152.9° | 120.7° |
| C65 | C64 | C62 | H61 | 180.0° | 180.0° |
| C65 | C64 | C62 | C63 | 179.8° | 180.0° |
| C64 | C65 | C58 | H50 | 170.8° | 0.0° |
| C43 | C44 | C45 | N47 | 171.8° | 39.8° |
| C43 | C44 | C45 | C46 | 46.5° | 80.2° |
| C43 | C44 | C41 | H36 | 177.8° | 179.7° |
| C44 | C43 | C42 | H37 | 179.8° | 180.0° |
| C43 | C44 | C45 | H39 | 69.9° | 159.7° |
| C44 | C45 | N47 | C46 | 127.7° | 120.0° |
| C44 | C45 | N47 | H39 | 117.9° | 120.0° |
| C44 | C45 | C46 | H39 | 116.3° | 120.0° |
| C44 | C45 | C46 | C70 | 49.4° | 175.0° |
| C45 | C44 | C41 | H36 | 2.9° | 0.0° |
| C45 | C44 | C43 | H38 | 3.3° | 0.0° |
| C44 | C45 | C46 | H40 | 71.0° | 65.0° |
| C44 | C45 | C46 | H41 | 169.8° | 55.1° |
| C44 | C45 | N47 | H42 | 75.8° | 95.1° |
| N47 | C45 | C46 | H39 | 114.9° | 120.0° |
| N47 | C45 | C46 | C70 | 79.4° | 65.0° |
| N47 | C45 | C46 | H40 | 160.2° | 55.0° |
| N47 | C45 | C46 | H41 | 41.0° | 175.1° |
| C64 | C62 | C63 | H58 | 179.2° | 90.0° |
| C64 | C62 | C63 | H59 | 60.8° | 150.0° |
| C64 | C62 | C63 | H60 | 59.2° | 30.0° |
| C62 | C63 | H58 | H59 | 120.0° | 120.0° |
| C62 | C63 | H58 | H60 | 120.0° | 120.0° |
| C62 | C63 | H59 | H60 | 120.0° | 120.0° |
| C63 | C62 | C64 | H61 | 0.1° | 0.0° |
| O71 | C70 | C46 | C45 | 43.5° | 0.0° |
| O71 | C70 | C46 | N69 | 176.5° | 180.0° |
| O71 | C70 | N69 | C68 | 8.7° | 0.1° |
| O71 | C70 | C46 | H40 | 163.9° | 120.0° |
| O71 | C70 | C46 | H41 | 76.9° | 119.9° |
| O71 | C70 | N69 | H64 | 171.3° | 180.0° |
| C45 | C46 | C70 | H40 | 120.4° | 120.0° |
| C45 | C46 | C70 | H41 | 120.4° | 119.9° |
| C45 | C46 | C70 | N69 | 133.0° | 180.0° |
| C45 | C46 | H40 | H41 | 118.7° | 120.0° |
| C46 | C45 | N47 | H42 | 51.9° | 24.9° |
| C61 | C59 | C60 | H51 | 118.7° | 120.0° |
| C61 | C59 | C58 | H50 | 65.3° | 65.0° |
| C61 | C59 | C60 | H52 | 57.2° | 55.1° |
| C61 | C59 | C60 | H53 | 62.8° | 64.8° |
| C61 | C59 | C60 | H54 | 177.3° | 175.2° |
| C59 | C61 | H55 | H56 | 120.0° | 120.0° |
| C59 | C61 | H55 | H57 | 120.0° | 120.0° |
| C59 | C61 | H56 | H57 | 120.0° | 119.9° |
| C60 | C59 | C58 | H50 | 58.6° | 55.0° |
| C59 | C60 | H52 | H53 | 120.0° | 120.0° |
| C59 | C60 | H52 | H54 | 120.0° | 120.1° |
| C59 | C60 | H53 | H54 | 120.0° | 120.0° |
| C60 | C59 | C61 | H55 | 55.8° | 180.0° |
| C60 | C59 | C61 | H56 | 175.9° | 60.0° |
| C60 | C59 | C61 | H57 | 64.1° | 59.9° |
| C46 | C70 | N69 | C68 | 174.9° | 180.0° |
| C70 | C46 | C45 | H39 | 165.7° | 54.9° |
| C70 | C46 | H40 | H41 | 118.7° | 120.0° |
| C46 | C70 | N69 | H64 | 5.1° | 0.0° |
| C70 | N69 | C68 | H64 | 180.0° | 179.9° |
| C70 | N69 | C68 | C1 | 139.1° | 180.0° |
| N69 | C70 | C46 | H40 | 12.6° | 60.0° |
| N69 | C70 | C46 | H41 | 106.6° | 60.0° |
| C70 | N69 | C68 | H62 | 18.8° | 59.9° |
| C70 | N69 | C68 | H63 | 100.7° | 60.0° |
| CL30 | C29 | C28 | C31 | 179.7° | 180.0° |
| CL30 | C29 | C28 | C27 | 179.9° | 180.0° |
| CL30 | C29 | C31 | C32 | 179.8° | 179.7° |
| CL30 | C29 | C31 | H14 | 0.2° | 0.3° |
| CL30 | C29 | C28 | H30 | 0.1° | 0.0° |
| N69 | C68 | C1 | H62 | 120.3° | 120.1° |
| N69 | C68 | C1 | H63 | 120.2° | 120.0° |
| N69 | C68 | C1 | O2 | 67.1° | 65.0° |
| N69 | C68 | C1 | H1 | 173.3° | 55.1° |
| N69 | C68 | C1 | H2 | 52.5° | 175.0° |
| N69 | C68 | H62 | H63 | 119.3° | 120.0° |
| C68 | C1 | O2 | H1 | 119.7° | 120.0° |
| C68 | C1 | O2 | H2 | 119.6° | 120.0° |
| C68 | C1 | O2 | C37 | 170.9° | 180.0° |
| C68 | C1 | H1 | H2 | 121.1° | 119.9° |
| C1 | C68 | H62 | H63 | 119.3° | 120.0° |
| C1 | C68 | N69 | H64 | 40.9° | 0.1° |
| C29 | C28 | C27 | H30 | 180.0° | 180.0° |
| C28 | C29 | C31 | C32 | 0.1° | 0.3° |
| C29 | C28 | C27 | C26 | 1.1° | 0.1° |
| C29 | C28 | C27 | H13 | 178.8° | 179.7° |
| C28 | C29 | C31 | H14 | 179.9° | 179.7° |
| C31 | C29 | C28 | C27 | 0.4° | 0.1° |
| C29 | C31 | C32 | H14 | 180.0° | 179.4° |
| C29 | C31 | C32 | C26 | 0.6° | 0.6° |
| C29 | C31 | C32 | H15 | 179.4° | 179.5° |
| C31 | C29 | C28 | H30 | 179.6° | 180.0° |
| C1 | O2 | C37 | C36 | 98.7° | 180.0° |
| O2 | C1 | H1 | H2 | 121.0° | 120.0° |
| C1 | O2 | C37 | H33 | 141.1° | 60.0° |
| C1 | O2 | C37 | H34 | 21.6° | 60.0° |
| O2 | C1 | C68 | H62 | 53.2° | 175.0° |
| O2 | C1 | C68 | H63 | 172.7° | 55.0° |
| C28 | C27 | C26 | H13 | 180.0° | 179.7° |
| C28 | C27 | C26 | C32 | 1.6° | 0.3° |
| C28 | C27 | C26 | C25 | 174.3° | 179.7° |
| C23 | C22 | C20 | C21 | 0.2° | 0.2° |
| C23 | C22 | C20 | C24 | 178.5° | 180.0° |
| C23 | C22 | C20 | S19 | 177.9° | 179.8° |
| C23 | C22 | C24 | C25 | 4.8° | 1.2° |
| C23 | C22 | C24 | C18 | 179.2° | 179.1° |
| C22 | C23 | H26 | H27 | 120.0° | 120.1° |
| C22 | C23 | H26 | H28 | 120.0° | 119.9° |
| C22 | C23 | H27 | H28 | 120.0° | 120.0° |
| C31 | C32 | C26 | C27 | 1.3° | 0.6° |
| C31 | C32 | C26 | H15 | 180.0° | 179.9° |
| C31 | C32 | C26 | C25 | 174.0° | 179.5° |
| O2 | C37 | C36 | H33 | 120.2° | 120.0° |
| O2 | C37 | C36 | H34 | 120.2° | 120.0° |
| O2 | C37 | C36 | O35 | 42.8° | 65.1° |
| C37 | O2 | C1 | H1 | 51.2° | 60.0° |
| C37 | O2 | C1 | H2 | 69.5° | 60.0° |
| O2 | C37 | C36 | H31 | 163.1° | 55.0° |
| O2 | C37 | C36 | H32 | 77.4° | 175.0° |
| O2 | C37 | H33 | H34 | 119.3° | 120.0° |
| C27 | C26 | C32 | C25 | 172.6° | 180.0° |
| C27 | C26 | C25 | C24 | 29.8° | 92.2° |
| C27 | C26 | C25 | N11 | 134.2° | 87.7° |
| C27 | C26 | C32 | H15 | 178.7° | 179.5° |
| C26 | C27 | C28 | H30 | 178.9° | 180.0° |
| C21 | C20 | C22 | S19 | 178.2° | 180.0° |
| C21 | C20 | C22 | C24 | 178.3° | 179.8° |
| C21 | C20 | S19 | C18 | 178.6° | 179.6° |
| C20 | C21 | H10 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| C32 | C26 | C25 | C24 | 157.7° | 87.8° |
| C32 | C26 | C25 | N11 | 38.3° | 92.3° |
| C32 | C26 | C27 | H13 | 178.4° | 180.0° |
| C26 | C32 | C31 | H14 | 179.4° | 180.0° |
| C20 | C22 | C24 | C25 | 173.7° | 178.8° |
| C20 | C22 | C24 | C18 | 2.2° | 0.9° |
| C22 | C20 | S19 | C18 | 3.0° | 0.4° |
| C22 | C20 | C21 | H10 | 178.1° | 180.0° |
| C22 | C20 | C21 | H11 | 61.9° | 60.0° |
| C22 | C20 | C21 | H12 | 58.1° | 60.0° |
| C20 | C22 | C23 | H26 | 89.2° | 99.3° |
| C20 | C22 | C23 | H27 | 150.8° | 140.6° |
| C20 | C22 | C23 | H28 | 30.8° | 20.6° |
| C22 | C24 | C25 | C26 | 49.2° | 8.9° |
| C24 | C22 | C20 | S19 | 3.5° | 0.2° |
| C22 | C24 | C25 | C18 | 175.6° | 179.7° |
| C22 | C24 | C25 | N11 | 148.0° | 171.2° |
| C22 | C24 | C18 | S19 | 0.0° | 1.2° |
| C22 | C24 | C18 | N17 | 175.8° | 178.5° |
| C24 | C22 | C23 | H26 | 89.2° | 80.7° |
| C24 | C22 | C23 | H27 | 30.8° | 39.4° |
| C24 | C22 | C23 | H28 | 150.8° | 159.4° |
| C26 | C25 | C24 | N11 | 162.8° | 179.9° |
| C26 | C25 | C24 | C18 | 126.4° | 171.4° |
| C26 | C25 | N11 | C10 | 178.5° | 142.6° |
| C25 | C26 | C27 | H13 | 5.6° | 0.0° |
| C25 | C26 | C32 | H15 | 6.0° | 0.5° |
| C26 | C25 | N11 | H24 | 59.8° | 20.6° |
| C26 | C25 | N11 | H25 | 56.8° | 95.4° |
| C37 | C36 | O35 | H31 | 120.2° | 120.0° |
| C37 | C36 | O35 | H32 | 120.2° | 119.9° |
| C37 | C36 | O35 | C34 | 126.5° | 180.0° |
| C37 | C36 | H31 | H32 | 119.3° | 120.0° |
| C36 | C37 | H33 | H34 | 119.3° | 120.0° |
| C20 | S19 | C18 | C24 | 1.7° | 0.9° |
| C20 | S19 | C18 | N17 | 177.8° | 178.7° |
| S19 | C20 | C21 | H10 | 0.0° | 0.0° |
| S19 | C20 | C21 | H11 | 120.0° | 120.0° |
| S19 | C20 | C21 | H12 | 120.0° | 120.1° |
| C36 | O35 | C34 | C33 | 177.9° | 180.0° |
| C36 | O35 | C34 | H18 | 57.9° | 60.0° |
| C36 | O35 | C34 | H19 | 62.1° | 60.0° |
| O35 | C36 | H31 | H32 | 119.3° | 120.0° |
| O35 | C36 | C37 | H33 | 77.4° | 55.0° |
| O35 | C36 | C37 | H34 | 163.1° | 175.0° |
| O35 | C34 | C33 | H18 | 120.0° | 120.0° |
| O35 | C34 | C33 | H19 | 120.0° | 120.0° |
| O35 | C34 | C33 | O3 | 87.5° | 65.0° |
| O35 | C34 | C33 | H16 | 152.5° | 175.0° |
| O35 | C34 | C33 | H17 | 32.5° | 55.0° |
| O35 | C34 | H18 | H19 | 120.0° | 120.0° |
| C34 | O35 | C36 | H31 | 113.2° | 60.0° |
| C34 | O35 | C36 | H32 | 6.3° | 60.0° |
| C34 | C33 | O3 | H16 | 120.0° | 120.0° |
| C34 | C33 | O3 | H17 | 120.0° | 120.0° |
| C34 | C33 | O3 | C4 | 132.6° | 180.0° |
| C34 | C33 | H16 | H17 | 120.0° | 120.0° |
| C33 | C34 | H18 | H19 | 120.0° | 120.0° |
| C33 | O3 | C4 | C5 | 168.3° | 180.0° |
| O3 | C33 | H16 | H17 | 120.0° | 120.0° |
| O3 | C33 | C34 | H18 | 32.5° | 175.0° |
| O3 | C33 | C34 | H19 | 152.5° | 55.0° |
| C33 | O3 | C4 | H20 | 48.4° | 60.0° |
| C33 | O3 | C4 | H21 | 71.7° | 60.0° |
| C25 | C24 | C18 | S19 | 176.4° | 178.5° |
| C25 | C24 | C18 | N17 | 7.9° | 1.8° |
| C24 | C25 | N11 | C10 | 15.2° | 37.5° |
| C24 | C25 | N11 | H24 | 136.9° | 159.5° |
| C24 | C25 | N11 | H25 | 106.5° | 84.5° |
| C18 | C24 | C25 | N11 | 36.4° | 8.5° |
| C24 | C18 | S19 | N17 | 176.1° | 179.6° |
| C24 | C18 | N17 | C12 | 37.3° | 28.6° |
| C24 | C18 | N17 | C15 | 147.8° | 152.4° |
| C25 | N11 | C10 | H24 | 121.7° | 122.0° |
| C25 | N11 | C10 | H25 | 121.7° | 122.0° |
| C25 | N11 | C10 | C12 | 77.7° | 78.3° |
| C25 | N11 | C10 | C9 | 158.2° | 41.7° |
| C25 | N11 | C10 | H6 | 40.2° | 161.7° |
| C25 | N11 | H24 | H25 | 114.5° | 116.1° |
| S19 | C18 | N17 | C12 | 138.2° | 151.8° |
| S19 | C18 | N17 | C15 | 36.7° | 27.2° |
| C18 | N17 | C12 | C15 | 176.2° | 179.2° |
| C18 | N17 | C12 | C10 | 7.4° | 1.8° |
| C18 | N17 | C15 | C16 | 3.2° | 1.6° |
| C18 | N17 | C12 | N13 | 179.0° | 178.3° |
| C18 | N17 | C15 | N14 | 176.9° | 178.4° |
| O3 | C4 | C5 | H20 | 120.0° | 120.0° |
| O3 | C4 | C5 | H21 | 120.0° | 120.1° |
| O3 | C4 | C5 | N6 | 46.3° | 65.0° |
| C4 | O3 | C33 | H16 | 107.3° | 60.0° |
| C4 | O3 | C33 | H17 | 12.6° | 60.0° |
| O3 | C4 | H20 | H21 | 120.0° | 120.0° |
| O3 | C4 | C5 | H22 | 166.6° | 55.0° |
| O3 | C4 | C5 | H23 | 74.1° | 175.0° |
| C4 | C5 | N6 | H22 | 120.4° | 120.0° |
| C4 | C5 | N6 | H23 | 120.4° | 120.0° |
| C4 | C5 | N6 | C7 | 89.0° | 180.0° |
| C4 | C5 | N6 | H3 | 91.0° | 0.0° |
| C5 | C4 | H20 | H21 | 120.0° | 120.0° |
| C4 | C5 | H22 | H23 | 118.9° | 120.0° |
| N11 | C10 | C12 | N17 | 59.9° | 56.6° |
| N11 | C10 | C12 | C9 | 120.5° | 120.0° |
| N11 | C10 | C12 | H6 | 118.0° | 120.0° |
| N11 | C10 | C9 | H6 | 118.4° | 120.0° |
| N11 | C10 | C9 | C7 | 63.4° | 65.1° |
| N11 | C10 | C12 | N13 | 112.8° | 123.3° |
| N11 | C10 | C9 | H4 | 56.5° | 175.0° |
| N11 | C10 | C9 | H5 | 176.8° | 54.9° |
| C10 | N11 | H24 | H25 | 114.5° | 116.1° |
| O8 | C7 | C9 | C10 | 26.7° | 0.0° |
| O8 | C7 | N6 | C5 | 7.4° | 0.0° |
| O8 | C7 | N6 | C9 | 179.5° | 180.0° |
| O8 | C7 | N6 | H3 | 172.6° | 179.9° |
| O8 | C7 | C9 | H4 | 146.6° | 119.9° |
| O8 | C7 | C9 | H5 | 93.2° | 120.0° |
| N17 | C12 | C10 | N13 | 172.7° | 179.8° |
| N17 | C12 | C10 | C9 | 179.6° | 63.4° |
| C12 | N17 | C15 | C16 | 178.9° | 179.2° |
| C12 | N17 | C15 | N14 | 1.3° | 0.8° |
| N17 | C12 | N13 | N14 | 3.1° | 0.8° |
| N17 | C12 | C10 | H6 | 58.2° | 176.5° |
| C15 | N17 | C12 | C10 | 176.4° | 178.9° |
| N17 | C15 | C16 | N14 | 179.8° | 180.0° |
| C15 | N17 | C12 | N13 | 2.7° | 1.0° |
| N17 | C15 | N14 | N13 | 0.5° | 0.4° |
| N17 | C15 | C16 | H7 | 179.9° | 90.0° |
| N17 | C15 | C16 | H8 | 59.8° | 30.0° |
| N17 | C15 | C16 | H9 | 60.2° | 150.0° |
| C12 | C10 | C9 | H6 | 121.7° | 120.1° |
| C12 | C10 | C9 | C7 | 176.8° | 175.0° |
| C10 | C12 | N13 | N14 | 176.3° | 179.1° |
| C12 | C10 | C9 | H4 | 63.3° | 55.0° |
| C12 | C10 | C9 | H5 | 56.9° | 65.0° |
| C12 | C10 | N11 | H24 | 160.6° | 159.6° |
| C12 | C10 | N11 | H25 | 44.0° | 43.7° |
| C10 | C9 | C7 | N6 | 153.8° | 180.0° |
| C10 | C9 | C7 | H4 | 119.9° | 119.9° |
| C10 | C9 | C7 | H5 | 119.9° | 120.0° |
| C9 | C10 | C12 | N13 | 7.7° | 116.7° |
| C10 | C9 | H4 | H5 | 120.3° | 120.0° |
| C9 | C10 | N11 | H24 | 36.5° | 80.4° |
| C9 | C10 | N11 | H25 | 80.1° | 163.7° |
| C5 | N6 | C7 | H3 | 180.0° | 180.0° |
| C5 | N6 | C7 | C9 | 172.1° | 180.0° |
| N6 | C5 | C4 | H20 | 73.7° | 55.0° |
| N6 | C5 | C4 | H21 | 166.3° | 175.0° |
| N6 | C5 | H22 | H23 | 118.9° | 120.0° |
| N6 | C7 | C9 | H4 | 33.9° | 60.0° |
| N6 | C7 | C9 | H5 | 86.3° | 60.0° |
| C7 | N6 | C5 | H22 | 31.4° | 60.0° |
| C7 | N6 | C5 | H23 | 150.6° | 60.0° |
| C9 | C7 | N6 | H3 | 7.9° | 0.0° |
| C7 | C9 | H4 | H5 | 120.3° | 120.0° |
| C7 | C9 | C10 | H6 | 55.1° | 54.9° |
| C16 | C15 | N14 | N13 | 179.4° | 179.6° |
| C15 | C16 | H7 | H8 | 120.0° | 120.0° |
| C15 | C16 | H7 | H9 | 120.0° | 119.9° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| C12 | N13 | N14 | C15 | 2.2° | 0.2° |
| N13 | C12 | C10 | H6 | 129.2° | 3.3° |
| N14 | C15 | C16 | H7 | 0.0° | 90.0° |
| N14 | C15 | C16 | H8 | 120.0° | 150.0° |
| N14 | C15 | C16 | H9 | 120.0° | 30.0° |
| H1 | C1 | C68 | H62 | 66.5° | 65.0° |
| H1 | C1 | C68 | H63 | 53.0° | 175.1° |
| H2 | C1 | C68 | H62 | 172.8° | 54.9° |
| H2 | C1 | C68 | H63 | 67.7° | 65.0° |
| H3 | N6 | C5 | H22 | 148.6° | 119.9° |
| H3 | N6 | C5 | H23 | 29.3° | 120.0° |
| H4 | C9 | C10 | H6 | 175.0° | 65.0° |
| H5 | C9 | C10 | H6 | 64.8° | 174.9° |
| H6 | C10 | N11 | H24 | 81.5° | 39.7° |
| H6 | C10 | N11 | H25 | 161.9° | 76.3° |
| H7 | C16 | H8 | H9 | 120.0° | 120.1° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C27 | C28 | H30 | 1.2° | 0.3° |
| H14 | C31 | C32 | H15 | 0.6° | 0.1° |
| H16 | C33 | C34 | H18 | 87.5° | 55.0° |
| H16 | C33 | C34 | H19 | 32.5° | 65.0° |
| H17 | C33 | C34 | H18 | 152.5° | 65.0° |
| H17 | C33 | C34 | H19 | 87.5° | 175.0° |
| H20 | C4 | C5 | H22 | 46.7° | 175.0° |
| H20 | C4 | C5 | H23 | 166.0° | 65.0° |
| H21 | C4 | C5 | H22 | 73.4° | 65.0° |
| H21 | C4 | C5 | H23 | 45.9° | 55.0° |
| H26 | C23 | H27 | H28 | 120.0° | 120.0° |
| H31 | C36 | C37 | H33 | 42.8° | 175.0° |
| H31 | C36 | C37 | H34 | 76.7° | 65.0° |
| H32 | C36 | C37 | H33 | 162.4° | 64.9° |
| H32 | C36 | C37 | H34 | 42.9° | 55.1° |
| H35 | C40 | C41 | H36 | 0.7° | 0.1° |
| H37 | C42 | C43 | H38 | 0.2° | 0.0° |
| H39 | C45 | C46 | H40 | 45.3° | 174.9° |
| H39 | C45 | C46 | H41 | 73.9° | 65.0° |
| H39 | C45 | N47 | H42 | 166.3° | 144.9° |
| H43 | C50 | C51 | H44 | 23.6° | 99.8° |
| H43 | C50 | C51 | H45 | 145.0° | 23.3° |
| H44 | C51 | C52 | H46 | 84.4° | 35.8° |
| H45 | C51 | C52 | H46 | 37.0° | 159.0° |
| H46 | C52 | O53 | H47 | 55.4° | 56.2° |
| H46 | C52 | C54 | H48 | 37.8° | 37.8° |
| H46 | C52 | C54 | H49 | 84.4° | 160.1° |
| H50 | C58 | C59 | H51 | 177.3° | 175.0° |
| H51 | C59 | C60 | H52 | 61.5° | 175.1° |
| H51 | C59 | C60 | H53 | 178.6° | 55.2° |
| H51 | C59 | C60 | H54 | 58.6° | 64.8° |
| H51 | C59 | C61 | H55 | 62.8° | 60.0° |
| H51 | C59 | C61 | H56 | 57.2° | 60.0° |
| H51 | C59 | C61 | H57 | 177.2° | 179.9° |
| H52 | C60 | H53 | H54 | 120.0° | 120.0° |
| H55 | C61 | H56 | H57 | 120.0° | 120.0° |
| H58 | C63 | H59 | H60 | 120.0° | 120.1° |
| H62 | C68 | N69 | H64 | 161.2° | 120.0° |
| H63 | C68 | N69 | H64 | 79.3° | 120.0° |
