Q5T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C79 | C77 | sing | 1.51Å | 1.52Å | |
| C79 | S81 | doub | 1.57Å | 1.76Å | |
| C77 | N83 | sing | 1.47Å | 1.45Å | |
| C77 | C74 | sing | 1.54Å | 1.53Å | |
| N83 | C84 | sing | 1.34Å | 1.33Å | |
| S81 | C69 | sing | 1.83Å | 1.76Å | |
| C74 | C69 | sing | 1.55Å | 1.53Å | |
| C74 | N82 | sing | 1.47Å | 1.46Å | |
| C84 | N82 | sing | 1.34Å | 1.33Å | |
| C84 | O85 | doub | 1.22Å | 1.23Å | |
| C69 | C63 | sing | 1.53Å | 1.53Å | |
| C63 | C62 | sing | 1.53Å | 1.53Å | |
| C62 | C61 | sing | 1.53Å | 1.53Å | |
| C61 | C60 | sing | 1.53Å | 1.53Å | |
| C60 | C58 | sing | 1.51Å | 1.51Å | |
| C58 | O59 | doub | 1.21Å | 1.22Å | |
| C58 | N57 | sing | 1.35Å | 1.34Å | |
| N57 | C56 | sing | 1.46Å | 1.46Å | |
| C56 | C55 | sing | 1.53Å | 1.52Å | |
| C55 | O54 | sing | 1.43Å | 1.42Å | |
| C53 | O54 | sing | 1.43Å | 1.43Å | |
| C53 | C52 | sing | 1.53Å | 1.53Å | |
| C52 | O51 | sing | 1.43Å | 1.44Å | |
| C48 | C50 | sing | 1.53Å | 1.54Å | |
| C48 | O47 | sing | 1.43Å | 1.44Å | |
| C50 | O51 | sing | 1.43Å | 1.43Å | |
| O47 | C46 | sing | 1.43Å | 1.43Å | |
| C46 | C45 | sing | 1.53Å | 1.52Å | |
| C45 | O44 | sing | 1.43Å | 1.44Å | |
| O44 | C43 | sing | 1.43Å | 1.45Å | |
| C43 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C40 | sing | 1.51Å | 1.53Å | |
| O35 | C34 | doub | 1.21Å | 1.26Å | |
| C24 | C22 | sing | 1.53Å | 1.54Å | |
| C40 | N39 | sing | 1.35Å | 1.34Å | |
| C40 | O41 | doub | 1.21Å | 1.21Å | |
| N39 | C36 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C34 | C36 | sing | 1.51Å | 1.53Å | |
| C34 | N33 | sing | 1.35Å | 1.35Å | |
| C38 | C37 | sing | 1.53Å | 1.47Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C32 | C29 | sing | 1.53Å | 1.55Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C28 | N33 | sing | 1.46Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C26 | sing | 1.51Å | 1.50Å | |
| N25 | C26 | sing | 1.35Å | 1.31Å | |
| N25 | C19 | sing | 1.47Å | 1.43Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C26 | O27 | doub | 1.21Å | 1.24Å | |
| C19 | C16 | sing | 1.51Å | 1.51Å | |
| O18 | C16 | doub | 1.21Å | 1.25Å | |
| C16 | N10 | sing | 1.35Å | 1.34Å | |
| C4 | S1 | sing | 1.81Å | 1.70Å | |
| N10 | C8 | sing | 1.46Å | 1.46Å | |
| C5 | S1 | sing | 1.81Å | 1.65Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O3 | doub | 1.42Å | 1.47Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | sing | 1.35Å | 1.39Å | |
| C13 | O15 | doub | 1.21Å | 1.20Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| N25 | H26 | sing | 0.97Å | 1.00Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| N33 | H37 | sing | 0.97Å | 1.00Å | |
| C36 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| C38 | H42 | sing | 1.09Å | 1.10Å | |
| C38 | H43 | sing | 1.09Å | 1.10Å | |
| N39 | H44 | sing | 0.97Å | 1.00Å | |
| C42 | H45 | sing | 1.09Å | 1.10Å | |
| C42 | H46 | sing | 1.09Å | 1.10Å | |
| C43 | H47 | sing | 1.09Å | 1.10Å | |
| C43 | H48 | sing | 1.09Å | 1.10Å | |
| C45 | H49 | sing | 1.09Å | 1.10Å | |
| C45 | H50 | sing | 1.09Å | 1.10Å | |
| C46 | H51 | sing | 1.09Å | 1.10Å | |
| C46 | H52 | sing | 1.09Å | 1.10Å | |
| C48 | H53 | sing | 1.09Å | 1.10Å | |
| C48 | H54 | sing | 1.09Å | 1.10Å | |
| C50 | H55 | sing | 1.09Å | 1.10Å | |
| C50 | H56 | sing | 1.09Å | 1.10Å | |
| C52 | H57 | sing | 1.09Å | 1.10Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C53 | H59 | sing | 1.09Å | 1.10Å | |
| C53 | H60 | sing | 1.09Å | 1.10Å | |
| C55 | H61 | sing | 1.09Å | 1.10Å | |
| C55 | H62 | sing | 1.09Å | 1.10Å | |
| C56 | H63 | sing | 1.09Å | 1.10Å | |
| C56 | H64 | sing | 1.09Å | 1.10Å | |
| N57 | H65 | sing | 0.97Å | 1.00Å | |
| C60 | H66 | sing | 1.09Å | 1.10Å | |
| C60 | H67 | sing | 1.09Å | 1.10Å | |
| C61 | H68 | sing | 1.09Å | 1.10Å | |
| C61 | H69 | sing | 1.09Å | 1.10Å | |
| C62 | H70 | sing | 1.09Å | 1.10Å | |
| C62 | H71 | sing | 1.09Å | 1.10Å | |
| C63 | H72 | sing | 1.09Å | 1.10Å | |
| C63 | H73 | sing | 1.09Å | 1.10Å | |
| C69 | H74 | sing | 1.09Å | 1.10Å | |
| C74 | H75 | sing | 1.09Å | 1.10Å | |
| C77 | H76 | sing | 1.09Å | 1.10Å | |
| C79 | H77 | sing | 1.08Å | 1.08Å | |
| N82 | H78 | sing | 0.97Å | 1.00Å | |
| N83 | H79 | sing | 0.97Å | 1.00Å | |
| S81 | H80 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C77 | C79 | S81 | 106.4° | 107.9° |
| C79 | C77 | N83 | 112.9° | 109.7° |
| C79 | C77 | C74 | 113.1° | 112.1° |
| C79 | C77 | H76 | 109.0° | 110.6° |
| C77 | C79 | H77 | 126.8° | 126.2° |
| C79 | S81 | C69 | 101.4° | 97.3° |
| S81 | C79 | H77 | 126.8° | 125.9° |
| C79 | S81 | H80 | 111.5° | 103.0° |
| N83 | C77 | C74 | 102.9° | 103.8° |
| C77 | N83 | C84 | 113.4° | 109.2° |
| N83 | C77 | H76 | 109.9° | 110.3° |
| C77 | N83 | H79 | 123.3° | 125.4° |
| C77 | C74 | C69 | 112.9° | 107.1° |
| C77 | C74 | N82 | 101.7° | 104.0° |
| C77 | C74 | H75 | 109.3° | 112.6° |
| C74 | C77 | H76 | 108.9° | 110.3° |
| N83 | C84 | N82 | 107.6° | 113.9° |
| N83 | C84 | O85 | 126.2° | 123.1° |
| C84 | N83 | H79 | 123.3° | 125.4° |
| S81 | C69 | C74 | 106.0° | 102.3° |
| S81 | C69 | C63 | 110.8° | 110.9° |
| S81 | C69 | H74 | 107.2° | 110.8° |
| C69 | S81 | H80 | 111.5° | 102.8° |
| C69 | C74 | N82 | 113.1° | 109.2° |
| C74 | C69 | C63 | 112.7° | 110.9° |
| C74 | C69 | H74 | 110.0° | 110.9° |
| C69 | C74 | H75 | 109.3° | 111.7° |
| C74 | N82 | C84 | 114.1° | 109.1° |
| N82 | C74 | H75 | 110.3° | 111.8° |
| C74 | N82 | H78 | 123.0° | 125.5° |
| N82 | C84 | O85 | 125.9° | 123.1° |
| C84 | N82 | H78 | 122.9° | 125.4° |
| C69 | C63 | C62 | 112.9° | 109.5° |
| C69 | C63 | H72 | 108.6° | 109.5° |
| C69 | C63 | H73 | 108.6° | 109.5° |
| C63 | C69 | H74 | 109.9° | 110.8° |
| C63 | C62 | C61 | 114.6° | 109.4° |
| C63 | C62 | H70 | 108.2° | 109.4° |
| C63 | C62 | H71 | 108.2° | 109.5° |
| C62 | C63 | H72 | 108.6° | 109.5° |
| C62 | C63 | H73 | 108.6° | 109.5° |
| C62 | C61 | C60 | 112.8° | 109.4° |
| C62 | C61 | H68 | 108.6° | 109.4° |
| C62 | C61 | H69 | 108.6° | 109.5° |
| C61 | C62 | H70 | 108.1° | 109.5° |
| C61 | C62 | H71 | 108.1° | 109.5° |
| C61 | C60 | C58 | 113.3° | 109.5° |
| C61 | C60 | H66 | 108.5° | 109.4° |
| C61 | C60 | H67 | 108.5° | 109.5° |
| C60 | C61 | H68 | 108.7° | 109.5° |
| C60 | C61 | H69 | 108.6° | 109.5° |
| C60 | C58 | O59 | 121.4° | 120.0° |
| C60 | C58 | N57 | 115.4° | 120.0° |
| C58 | C60 | H66 | 108.5° | 109.5° |
| C58 | C60 | H67 | 108.5° | 109.5° |
| O59 | C58 | N57 | 123.2° | 120.0° |
| C58 | N57 | C56 | 122.7° | 120.0° |
| C58 | N57 | H65 | 118.7° | 120.0° |
| N57 | C56 | C55 | 112.0° | 109.5° |
| N57 | C56 | H63 | 108.8° | 109.5° |
| N57 | C56 | H64 | 108.9° | 109.5° |
| C56 | N57 | H65 | 118.7° | 120.0° |
| C56 | C55 | O54 | 108.7° | 109.5° |
| C56 | C55 | H61 | 109.7° | 109.5° |
| C56 | C55 | H62 | 109.7° | 109.5° |
| C55 | C56 | H63 | 108.8° | 109.5° |
| C55 | C56 | H64 | 108.8° | 109.4° |
| C55 | O54 | C53 | 115.7° | 114.0° |
| O54 | C55 | H61 | 109.7° | 109.4° |
| O54 | C55 | H62 | 109.7° | 109.5° |
| O54 | C53 | C52 | 110.0° | 109.5° |
| O54 | C53 | H59 | 109.3° | 109.4° |
| O54 | C53 | H60 | 109.3° | 109.5° |
| C53 | C52 | O51 | 112.6° | 109.4° |
| C53 | C52 | H57 | 108.7° | 109.5° |
| C53 | C52 | H58 | 108.7° | 109.5° |
| C52 | C53 | H59 | 109.3° | 109.4° |
| C52 | C53 | H60 | 109.3° | 109.5° |
| C52 | O51 | C50 | 116.6° | 114.0° |
| O51 | C52 | H57 | 108.7° | 109.5° |
| O51 | C52 | H58 | 108.7° | 109.5° |
| C50 | C48 | O47 | 115.1° | 109.5° |
| C48 | C50 | O51 | 111.9° | 109.5° |
| C50 | C48 | H53 | 108.0° | 109.5° |
| C50 | C48 | H54 | 108.0° | 109.5° |
| C48 | C50 | H55 | 108.9° | 109.5° |
| C48 | C50 | H56 | 108.9° | 109.5° |
| C48 | O47 | C46 | 115.7° | 114.0° |
| O47 | C48 | H53 | 108.0° | 109.5° |
| O47 | C48 | H54 | 108.1° | 109.5° |
| O51 | C50 | H55 | 108.9° | 109.5° |
| O51 | C50 | H56 | 108.9° | 109.5° |
| O47 | C46 | C45 | 107.1° | 109.5° |
| O47 | C46 | H51 | 110.1° | 109.5° |
| O47 | C46 | H52 | 110.1° | 109.5° |
| C46 | C45 | O44 | 109.1° | 109.4° |
| C46 | C45 | H49 | 109.6° | 109.4° |
| C46 | C45 | H50 | 109.6° | 109.5° |
| C45 | C46 | H51 | 110.1° | 109.4° |
| C45 | C46 | H52 | 110.0° | 109.4° |
| C45 | O44 | C43 | 113.6° | 114.0° |
| O44 | C45 | H49 | 109.6° | 109.5° |
| O44 | C45 | H50 | 109.5° | 109.5° |
| O44 | C43 | C42 | 111.8° | 109.5° |
| O44 | C43 | H47 | 108.9° | 109.5° |
| O44 | C43 | H48 | 108.9° | 109.4° |
| C43 | C42 | C40 | 109.1° | 109.5° |
| C43 | C42 | H45 | 109.6° | 109.5° |
| C43 | C42 | H46 | 109.6° | 109.4° |
| C42 | C43 | H47 | 108.9° | 109.5° |
| C42 | C43 | H48 | 108.9° | 109.5° |
| C42 | C40 | N39 | 120.5° | 120.0° |
| C42 | C40 | O41 | 118.7° | 120.1° |
| C40 | C42 | H45 | 109.6° | 109.5° |
| C40 | C42 | H46 | 109.5° | 109.5° |
| O35 | C34 | C36 | 125.2° | 120.0° |
| O35 | C34 | N33 | 117.8° | 120.0° |
| C24 | C22 | C23 | 113.6° | 109.5° |
| C24 | C22 | C21 | 108.4° | 109.4° |
| C24 | C22 | H19 | 107.2° | 109.5° |
| C22 | C24 | H23 | 109.5° | 109.4° |
| C22 | C24 | H24 | 109.4° | 109.5° |
| C22 | C24 | H25 | 109.5° | 109.5° |
| N39 | C40 | O41 | 120.8° | 120.0° |
| C40 | N39 | C36 | 119.3° | 120.0° |
| C40 | N39 | H44 | 120.3° | 120.0° |
| N39 | C36 | C34 | 113.2° | 109.4° |
| N39 | C36 | C37 | 107.4° | 109.5° |
| N39 | C36 | H38 | 107.0° | 109.5° |
| C36 | N39 | H44 | 120.3° | 120.0° |
| C23 | C22 | C21 | 112.7° | 109.5° |
| C23 | C22 | H19 | 107.4° | 109.4° |
| C22 | C23 | H20 | 109.5° | 109.4° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.4° |
| C22 | C21 | C19 | 111.2° | 109.5° |
| C22 | C21 | H17 | 109.0° | 109.4° |
| C22 | C21 | H18 | 109.0° | 109.5° |
| C21 | C22 | H19 | 107.3° | 109.5° |
| C36 | C34 | N33 | 117.0° | 120.0° |
| C34 | C36 | C37 | 116.6° | 109.4° |
| C34 | C36 | H38 | 106.1° | 109.5° |
| C34 | N33 | C28 | 121.6° | 120.0° |
| C34 | N33 | H37 | 119.2° | 120.1° |
| C38 | C37 | C36 | 111.6° | 109.5° |
| C38 | C37 | H39 | 109.0° | 109.4° |
| C38 | C37 | H40 | 108.9° | 109.5° |
| C37 | C38 | H41 | 109.5° | 109.5° |
| C37 | C38 | H42 | 109.5° | 109.5° |
| C37 | C38 | H43 | 109.5° | 109.5° |
| C37 | C36 | H38 | 106.0° | 109.5° |
| C36 | C37 | H39 | 108.9° | 109.5° |
| C36 | C37 | H40 | 108.9° | 109.5° |
| C32 | C29 | C28 | 107.6° | 109.5° |
| C32 | C29 | C30 | 114.3° | 109.4° |
| C32 | C29 | C31 | 104.0° | 109.5° |
| C29 | C32 | H34 | 109.5° | 109.5° |
| C29 | C32 | H35 | 109.5° | 109.4° |
| C29 | C32 | H36 | 109.5° | 109.4° |
| C21 | C19 | N25 | 112.8° | 109.5° |
| C21 | C19 | C16 | 110.3° | 109.5° |
| C21 | C19 | H16 | 107.8° | 109.4° |
| C19 | C21 | H17 | 109.0° | 109.4° |
| C19 | C21 | H18 | 109.0° | 109.5° |
| N33 | C28 | C29 | 110.0° | 109.5° |
| N33 | C28 | C26 | 107.5° | 109.5° |
| N33 | C28 | H27 | 109.8° | 109.5° |
| C28 | N33 | H37 | 119.2° | 120.0° |
| C29 | C28 | C26 | 112.4° | 109.4° |
| C28 | C29 | C30 | 109.1° | 109.4° |
| C28 | C29 | C31 | 113.7° | 109.5° |
| C29 | C28 | H27 | 108.3° | 109.4° |
| C28 | C26 | N25 | 118.3° | 120.0° |
| C28 | C26 | O27 | 118.6° | 120.0° |
| C26 | C28 | H27 | 108.8° | 109.4° |
| C26 | N25 | C19 | 120.1° | 120.0° |
| N25 | C26 | O27 | 123.1° | 120.0° |
| C26 | N25 | H26 | 119.9° | 120.0° |
| N25 | C19 | C16 | 108.8° | 109.5° |
| N25 | C19 | H16 | 109.1° | 109.4° |
| C19 | N25 | H26 | 120.0° | 120.0° |
| C30 | C29 | C31 | 108.2° | 109.4° |
| C29 | C30 | H28 | 109.5° | 109.4° |
| C29 | C30 | H29 | 109.4° | 109.5° |
| C29 | C30 | H30 | 109.5° | 109.5° |
| C29 | C31 | H31 | 109.5° | 109.4° |
| C29 | C31 | H32 | 109.5° | 109.5° |
| C29 | C31 | H33 | 109.4° | 109.5° |
| C19 | C16 | O18 | 118.3° | 120.0° |
| C19 | C16 | N10 | 117.3° | 120.0° |
| C16 | C19 | H16 | 108.0° | 109.5° |
| O18 | C16 | N10 | 124.4° | 120.0° |
| C16 | N10 | C8 | 124.2° | 120.0° |
| C16 | N10 | H13 | 117.9° | 120.0° |
| C4 | S1 | C5 | 103.0° | 101.9° |
| C4 | S1 | O2 | 109.7° | 108.6° |
| C4 | S1 | O3 | 104.9° | 108.6° |
| S1 | C4 | H5 | 109.5° | 109.5° |
| S1 | C4 | H6 | 109.5° | 109.4° |
| S1 | C4 | H7 | 109.5° | 109.4° |
| N10 | C8 | C6 | 114.6° | 109.5° |
| N10 | C8 | C11 | 107.7° | 109.5° |
| N10 | C8 | H12 | 108.5° | 109.5° |
| C8 | N10 | H13 | 117.9° | 120.0° |
| S1 | C5 | C6 | 113.8° | 109.4° |
| C5 | S1 | O2 | 103.6° | 108.6° |
| C5 | S1 | O3 | 116.0° | 108.6° |
| S1 | C5 | H10 | 108.4° | 109.5° |
| S1 | C5 | H11 | 108.3° | 109.5° |
| C5 | C6 | C8 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.4° | 109.5° |
| C6 | C5 | H10 | 108.4° | 109.5° |
| C6 | C5 | H11 | 108.4° | 109.4° |
| O2 | S1 | O3 | 118.4° | 119.3° |
| C6 | C8 | C11 | 110.6° | 109.5° |
| C8 | C6 | H8 | 109.4° | 109.4° |
| C8 | C6 | H9 | 109.4° | 109.5° |
| C6 | C8 | H12 | 107.5° | 109.4° |
| C8 | C11 | C12 | 107.8° | 109.5° |
| C8 | C11 | H1 | 109.9° | 109.5° |
| C8 | C11 | H2 | 109.9° | 109.5° |
| C11 | C8 | H12 | 107.7° | 109.5° |
| C11 | C12 | C13 | 114.1° | 109.5° |
| C12 | C11 | H1 | 109.9° | 109.5° |
| C12 | C11 | H2 | 109.9° | 109.5° |
| C11 | C12 | H3 | 108.3° | 109.5° |
| C11 | C12 | H4 | 108.3° | 109.5° |
| C12 | C13 | N14 | 116.0° | 120.0° |
| C12 | C13 | O15 | 124.0° | 120.0° |
| C13 | C12 | H3 | 108.3° | 109.4° |
| C13 | C12 | H4 | 108.3° | 109.5° |
| N14 | C13 | O15 | 120.0° | 119.9° |
| C13 | N14 | H14 | 120.0° | 120.0° |
| C13 | N14 | H15 | 120.0° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H14 | N14 | H15 | 120.0° | 120.0° |
| H17 | C21 | H18 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H22 | 109.4° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H23 | C24 | H24 | 109.5° | 109.4° |
| H23 | C24 | H25 | 109.5° | 109.5° |
| H24 | C24 | H25 | 109.4° | 109.6° |
| H28 | C30 | H29 | 109.5° | 109.5° |
| H28 | C30 | H30 | 109.4° | 109.5° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.4° | 109.5° |
| H31 | C31 | H33 | 109.5° | 109.5° |
| H32 | C31 | H33 | 109.5° | 109.5° |
| H34 | C32 | H35 | 109.4° | 109.5° |
| H34 | C32 | H36 | 109.5° | 109.5° |
| H35 | C32 | H36 | 109.5° | 109.5° |
| H39 | C37 | H40 | 109.5° | 109.5° |
| H41 | C38 | H42 | 109.5° | 109.5° |
| H41 | C38 | H43 | 109.5° | 109.4° |
| H42 | C38 | H43 | 109.5° | 109.4° |
| H45 | C42 | H46 | 109.5° | 109.5° |
| H47 | C43 | H48 | 109.5° | 109.5° |
| H49 | C45 | H50 | 109.5° | 109.5° |
| H51 | C46 | H52 | 109.5° | 109.5° |
| H53 | C48 | H54 | 109.5° | 109.4° |
| H55 | C50 | H56 | 109.5° | 109.4° |
| H57 | C52 | H58 | 109.4° | 109.5° |
| H59 | C53 | H60 | 109.5° | 109.5° |
| H61 | C55 | H62 | 109.5° | 109.5° |
| H63 | C56 | H64 | 109.5° | 109.5° |
| H66 | C60 | H67 | 109.5° | 109.5° |
| H68 | C61 | H69 | 109.5° | 109.5° |
| H70 | C62 | H71 | 109.5° | 109.5° |
| H72 | C63 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C77 | C79 | S81 | H77 | 180.0° | 179.9° |
| C79 | C77 | N83 | C74 | 122.2° | 119.9° |
| C79 | C77 | N83 | H76 | 121.9° | 122.0° |
| C79 | C77 | C74 | H76 | 121.3° | 123.6° |
| C79 | C77 | N83 | C84 | 127.4° | 118.9° |
| C77 | C79 | S81 | C69 | 3.7° | 33.6° |
| C79 | C77 | C74 | C69 | 3.2° | 1.6° |
| C79 | C77 | C74 | N82 | 124.7° | 117.2° |
| C79 | C77 | C74 | H75 | 118.7° | 121.6° |
| C79 | C77 | N83 | H79 | 52.5° | 61.0° |
| C77 | C79 | S81 | H80 | 115.0° | 71.4° |
| S81 | C79 | C77 | N83 | 117.0° | 138.4° |
| S81 | C79 | C77 | C74 | 0.7° | 23.7° |
| C79 | S81 | C69 | H80 | 118.7° | 105.2° |
| C79 | S81 | C69 | C74 | 5.4° | 33.8° |
| C79 | S81 | C69 | C63 | 128.0° | 152.0° |
| C79 | S81 | C69 | H74 | 112.0° | 84.4° |
| S81 | C79 | C77 | H76 | 120.5° | 99.7° |
| N83 | C77 | C74 | H76 | 116.6° | 118.1° |
| C77 | N83 | C84 | H79 | 180.0° | 179.9° |
| N83 | C77 | C74 | C69 | 118.9° | 116.7° |
| N83 | C77 | C74 | N82 | 2.6° | 1.1° |
| C77 | N83 | C84 | N82 | 5.7° | 0.4° |
| C77 | N83 | C84 | O85 | 168.5° | 179.7° |
| N83 | C77 | C74 | H75 | 119.3° | 120.1° |
| N83 | C77 | C79 | H77 | 63.0° | 41.5° |
| C74 | C77 | N83 | C84 | 5.2° | 1.0° |
| C77 | C74 | C69 | S81 | 5.5° | 21.9° |
| C77 | C74 | C69 | N82 | 114.8° | 112.1° |
| C77 | C74 | C69 | H75 | 121.9° | 123.7° |
| C77 | C74 | N82 | H75 | 115.9° | 121.7° |
| C77 | C74 | N82 | C84 | 0.5° | 0.9° |
| C77 | C74 | C69 | C63 | 126.9° | 140.1° |
| C77 | C74 | C69 | H74 | 110.1° | 96.3° |
| C74 | C77 | C79 | H77 | 179.3° | 156.2° |
| C77 | C74 | N82 | H78 | 179.5° | 179.1° |
| C74 | C77 | N83 | H79 | 174.8° | 179.1° |
| N83 | C84 | N82 | C74 | 3.8° | 0.4° |
| N83 | C84 | N82 | O85 | 174.2° | 179.9° |
| C84 | N83 | C77 | H76 | 110.6° | 119.0° |
| N83 | C84 | N82 | H78 | 176.2° | 179.7° |
| S81 | C69 | C74 | C63 | 121.3° | 118.2° |
| S81 | C69 | C74 | H74 | 115.6° | 118.2° |
| S81 | C69 | C74 | N82 | 120.3° | 133.9° |
| S81 | C69 | C63 | H74 | 118.3° | 123.5° |
| S81 | C69 | C63 | C62 | 65.3° | 69.2° |
| S81 | C69 | C63 | H72 | 174.2° | 50.8° |
| S81 | C69 | C63 | H73 | 55.2° | 170.8° |
| S81 | C69 | C74 | H75 | 116.3° | 101.9° |
| C69 | S81 | C79 | H77 | 176.3° | 146.3° |
| C69 | C74 | N82 | H75 | 122.8° | 124.2° |
| C69 | C74 | N82 | C84 | 121.9° | 115.0° |
| C74 | C69 | C63 | H74 | 123.1° | 123.6° |
| C74 | C69 | C63 | C62 | 176.1° | 177.9° |
| C74 | C69 | C63 | H72 | 55.6° | 62.1° |
| C74 | C69 | C63 | H73 | 63.4° | 57.9° |
| C69 | C74 | C77 | H76 | 124.5° | 125.2° |
| C69 | C74 | N82 | H78 | 58.1° | 65.0° |
| C74 | C69 | S81 | H80 | 113.3° | 71.4° |
| C74 | N82 | C84 | H78 | 180.0° | 179.9° |
| C74 | N82 | C84 | O85 | 170.4° | 179.5° |
| N82 | C74 | C69 | C63 | 118.3° | 107.8° |
| N82 | C74 | C69 | H74 | 4.7° | 15.7° |
| N82 | C74 | C77 | H76 | 114.0° | 119.2° |
| C84 | N82 | C74 | H75 | 115.4° | 120.8° |
| N82 | C84 | N83 | H79 | 174.3° | 179.7° |
| O85 | C84 | N82 | H78 | 9.6° | 0.4° |
| O85 | C84 | N83 | H79 | 11.6° | 0.2° |
| C69 | C63 | C62 | H72 | 120.5° | 120.0° |
| C69 | C63 | C62 | H73 | 120.5° | 120.0° |
| C69 | C63 | C62 | C61 | 58.2° | 180.0° |
| C69 | C63 | C62 | H70 | 178.9° | 60.0° |
| C69 | C63 | C62 | H71 | 62.5° | 60.0° |
| C69 | C63 | H72 | H73 | 118.5° | 120.0° |
| C63 | C69 | C74 | H75 | 5.0° | 16.4° |
| C63 | C69 | S81 | H80 | 9.3° | 46.8° |
| C63 | C62 | C61 | H70 | 120.7° | 119.9° |
| C63 | C62 | C61 | H71 | 120.7° | 120.0° |
| C63 | C62 | C61 | C60 | 43.3° | 180.0° |
| C63 | C62 | C61 | H68 | 163.8° | 60.0° |
| C63 | C62 | C61 | H69 | 77.2° | 60.0° |
| C63 | C62 | H70 | H71 | 117.7° | 120.0° |
| C62 | C63 | H72 | H73 | 118.4° | 120.0° |
| C62 | C63 | C69 | H74 | 53.0° | 54.3° |
| C62 | C61 | C60 | H68 | 120.5° | 119.9° |
| C62 | C61 | C60 | H69 | 120.5° | 120.0° |
| C62 | C61 | C60 | C58 | 167.3° | 180.0° |
| C62 | C61 | C60 | H66 | 72.1° | 60.0° |
| C62 | C61 | C60 | H67 | 46.7° | 60.0° |
| C62 | C61 | H68 | H69 | 118.5° | 119.9° |
| C61 | C62 | H70 | H71 | 117.7° | 120.1° |
| C61 | C62 | C63 | H72 | 62.3° | 60.0° |
| C61 | C62 | C63 | H73 | 178.7° | 60.0° |
| C61 | C60 | C58 | H66 | 120.6° | 119.9° |
| C61 | C60 | C58 | H67 | 120.6° | 120.0° |
| C61 | C60 | C58 | O59 | 10.4° | 0.1° |
| C61 | C60 | C58 | N57 | 169.6° | 180.0° |
| C61 | C60 | H66 | H67 | 118.2° | 120.0° |
| C60 | C61 | H68 | H69 | 118.5° | 120.1° |
| C60 | C61 | C62 | H70 | 77.4° | 60.1° |
| C60 | C61 | C62 | H71 | 164.0° | 60.0° |
| C60 | C58 | O59 | N57 | 180.0° | 179.9° |
| C60 | C58 | N57 | C56 | 179.7° | 180.0° |
| C60 | C58 | N57 | H65 | 0.3° | 0.1° |
| C58 | C60 | H66 | H67 | 118.3° | 120.0° |
| C58 | C60 | C61 | H68 | 46.8° | 60.1° |
| C58 | C60 | C61 | H69 | 72.2° | 60.0° |
| O59 | C58 | N57 | C56 | 0.3° | 0.0° |
| O59 | C58 | N57 | H65 | 179.7° | 180.0° |
| O59 | C58 | C60 | H66 | 131.0° | 120.0° |
| O59 | C58 | C60 | H67 | 110.1° | 119.9° |
| C58 | N57 | C56 | H65 | 180.0° | 180.0° |
| C58 | N57 | C56 | C55 | 160.2° | 180.0° |
| C58 | N57 | C56 | H63 | 39.9° | 60.0° |
| C58 | N57 | C56 | H64 | 79.4° | 60.0° |
| N57 | C58 | C60 | H66 | 49.0° | 60.1° |
| N57 | C58 | C60 | H67 | 69.8° | 60.0° |
| N57 | C56 | C55 | H63 | 120.3° | 120.0° |
| N57 | C56 | C55 | H64 | 120.4° | 120.0° |
| N57 | C56 | C55 | O54 | 145.6° | 65.0° |
| N57 | C56 | C55 | H61 | 25.7° | 55.0° |
| N57 | C56 | C55 | H62 | 94.6° | 175.0° |
| N57 | C56 | H63 | H64 | 118.9° | 120.0° |
| C56 | C55 | O54 | H61 | 119.9° | 120.0° |
| C56 | C55 | O54 | H62 | 119.9° | 120.0° |
| C56 | C55 | O54 | C53 | 82.4° | 180.0° |
| C56 | C55 | H61 | H62 | 120.4° | 120.0° |
| C55 | C56 | H63 | H64 | 118.9° | 120.0° |
| C55 | C56 | N57 | H65 | 19.8° | 0.0° |
| C55 | O54 | C53 | C52 | 152.3° | 180.0° |
| C55 | O54 | C53 | H59 | 87.6° | 60.0° |
| C55 | O54 | C53 | H60 | 32.2° | 60.0° |
| O54 | C55 | H61 | H62 | 120.4° | 120.0° |
| O54 | C55 | C56 | H63 | 94.1° | 175.0° |
| O54 | C55 | C56 | H64 | 25.2° | 55.0° |
| O54 | C53 | C52 | H59 | 120.1° | 120.0° |
| O54 | C53 | C52 | H60 | 120.1° | 120.1° |
| O54 | C53 | C52 | O51 | 83.2° | 65.0° |
| O54 | C53 | C52 | H57 | 156.4° | 54.9° |
| O54 | C53 | C52 | H58 | 37.3° | 175.0° |
| O54 | C53 | H59 | H60 | 119.8° | 120.0° |
| C53 | O54 | C55 | H61 | 37.5° | 60.0° |
| C53 | O54 | C55 | H62 | 157.8° | 60.0° |
| C53 | C52 | O51 | H57 | 120.5° | 120.0° |
| C53 | C52 | O51 | H58 | 120.5° | 120.0° |
| C53 | C52 | O51 | C50 | 89.5° | 180.0° |
| C53 | C52 | H57 | H58 | 118.6° | 120.1° |
| C52 | C53 | H59 | H60 | 119.7° | 120.0° |
| C52 | O51 | C50 | C48 | 121.8° | 180.0° |
| C52 | O51 | C50 | H55 | 117.8° | 60.0° |
| C52 | O51 | C50 | H56 | 1.4° | 59.9° |
| O51 | C52 | H57 | H58 | 118.5° | 120.0° |
| O51 | C52 | C53 | H59 | 36.9° | 175.0° |
| O51 | C52 | C53 | H60 | 156.8° | 55.0° |
| C50 | C48 | O47 | H53 | 120.8° | 120.0° |
| C50 | C48 | O47 | H54 | 120.8° | 120.0° |
| C48 | C50 | O51 | H55 | 120.4° | 120.0° |
| C48 | C50 | O51 | H56 | 120.4° | 120.0° |
| C50 | C48 | O47 | C46 | 64.9° | 180.0° |
| C50 | C48 | H53 | H54 | 117.4° | 120.0° |
| C48 | C50 | H55 | H56 | 118.9° | 120.0° |
| O47 | C48 | C50 | O51 | 112.4° | 65.0° |
| C48 | O47 | C46 | C45 | 177.4° | 180.0° |
| C48 | O47 | C46 | H51 | 57.8° | 60.0° |
| C48 | O47 | C46 | H52 | 62.9° | 60.0° |
| O47 | C48 | H53 | H54 | 117.5° | 120.0° |
| O47 | C48 | C50 | H55 | 8.0° | 175.0° |
| O47 | C48 | C50 | H56 | 127.3° | 55.0° |
| O51 | C50 | C48 | H53 | 8.4° | 55.0° |
| O51 | C50 | C48 | H54 | 126.8° | 175.0° |
| O51 | C50 | H55 | H56 | 118.9° | 120.0° |
| C50 | O51 | C52 | H57 | 31.0° | 60.1° |
| C50 | O51 | C52 | H58 | 150.0° | 60.0° |
| O47 | C46 | C45 | H51 | 119.6° | 120.0° |
| O47 | C46 | C45 | H52 | 119.6° | 120.0° |
| O47 | C46 | C45 | O44 | 82.3° | 65.0° |
| O47 | C46 | C45 | H49 | 37.6° | 54.9° |
| O47 | C46 | C45 | H50 | 157.7° | 175.0° |
| O47 | C46 | H51 | H52 | 121.1° | 120.1° |
| C46 | O47 | C48 | H53 | 174.4° | 60.0° |
| C46 | O47 | C48 | H54 | 56.0° | 60.0° |
| C46 | C45 | O44 | H49 | 120.0° | 119.9° |
| C46 | C45 | O44 | H50 | 120.0° | 120.0° |
| C46 | C45 | O44 | C43 | 152.3° | 180.0° |
| C46 | C45 | H49 | H50 | 120.2° | 120.0° |
| C45 | C46 | H51 | H52 | 121.1° | 119.9° |
| C45 | O44 | C43 | C42 | 159.4° | 180.0° |
| C45 | O44 | C43 | H47 | 80.3° | 60.0° |
| C45 | O44 | C43 | H48 | 39.0° | 60.0° |
| O44 | C45 | H49 | H50 | 120.1° | 120.1° |
| O44 | C45 | C46 | H51 | 158.0° | 175.0° |
| O44 | C45 | C46 | H52 | 37.3° | 55.1° |
| O44 | C43 | C42 | H47 | 120.3° | 120.0° |
| O44 | C43 | C42 | H48 | 120.4° | 120.0° |
| O44 | C43 | C42 | C40 | 154.3° | 180.0° |
| O44 | C43 | C42 | H45 | 85.8° | 60.0° |
| O44 | C43 | C42 | H46 | 34.4° | 60.0° |
| O44 | C43 | H47 | H48 | 119.0° | 120.0° |
| C43 | O44 | C45 | H49 | 32.4° | 60.1° |
| C43 | O44 | C45 | H50 | 87.7° | 60.0° |
| C43 | C42 | C40 | H45 | 119.9° | 120.0° |
| C43 | C42 | C40 | H46 | 119.9° | 120.0° |
| C43 | C42 | C40 | N39 | 80.0° | 180.0° |
| C43 | C42 | C40 | O41 | 100.4° | 0.0° |
| C43 | C42 | H45 | H46 | 120.2° | 119.9° |
| C42 | C43 | H47 | H48 | 119.0° | 120.0° |
| C42 | C40 | N39 | O41 | 179.6° | 180.0° |
| C42 | C40 | N39 | C36 | 177.7° | 180.0° |
| C42 | C40 | N39 | H44 | 2.3° | 0.0° |
| C40 | C42 | H45 | H46 | 120.1° | 120.1° |
| C40 | C42 | C43 | H47 | 34.0° | 60.0° |
| C40 | C42 | C43 | H48 | 85.3° | 60.0° |
| O35 | C34 | C36 | N39 | 27.6° | 0.0° |
| O35 | C34 | C36 | N33 | 179.6° | 180.0° |
| O35 | C34 | C36 | C37 | 97.8° | 120.0° |
| O35 | C34 | N33 | C28 | 5.4° | 0.0° |
| O35 | C34 | N33 | H37 | 174.6° | 180.0° |
| O35 | C34 | C36 | H38 | 144.6° | 120.0° |
| C24 | C22 | C23 | C21 | 123.8° | 120.0° |
| C24 | C22 | C23 | H19 | 118.4° | 120.0° |
| C24 | C22 | C21 | H19 | 115.4° | 120.0° |
| C24 | C22 | C21 | C19 | 179.9° | 65.0° |
| C24 | C22 | C21 | H17 | 59.9° | 175.0° |
| C24 | C22 | C21 | H18 | 59.7° | 55.1° |
| C24 | C22 | C23 | H20 | 180.0° | 60.1° |
| C24 | C22 | C23 | H21 | 60.0° | 60.0° |
| C24 | C22 | C23 | H22 | 60.0° | 180.0° |
| C22 | C24 | H23 | H24 | 120.0° | 120.0° |
| C22 | C24 | H23 | H25 | 120.0° | 119.9° |
| C22 | C24 | H24 | H25 | 120.0° | 120.0° |
| C40 | N39 | C36 | H44 | 180.0° | 180.0° |
| C40 | N39 | C36 | C34 | 75.1° | 155.0° |
| C40 | N39 | C36 | C37 | 154.8° | 85.0° |
| C40 | N39 | C36 | H38 | 41.4° | 35.0° |
| N39 | C40 | C42 | H45 | 160.1° | 60.0° |
| N39 | C40 | C42 | H46 | 39.9° | 60.0° |
| O41 | C40 | N39 | C36 | 1.9° | 0.0° |
| O41 | C40 | N39 | H44 | 178.1° | 180.0° |
| O41 | C40 | C42 | H45 | 19.6° | 120.0° |
| O41 | C40 | C42 | H46 | 139.7° | 120.0° |
| N39 | C36 | C34 | C37 | 125.3° | 120.0° |
| N39 | C36 | C34 | H38 | 117.0° | 120.0° |
| N39 | C36 | C34 | N33 | 152.1° | 180.0° |
| N39 | C36 | C37 | C38 | 102.2° | 65.0° |
| N39 | C36 | C37 | H38 | 114.1° | 120.0° |
| N39 | C36 | C37 | H39 | 18.2° | 54.9° |
| N39 | C36 | C37 | H40 | 137.5° | 175.0° |
| C23 | C22 | C21 | H19 | 118.0° | 120.0° |
| C23 | C22 | C21 | C19 | 53.5° | 175.0° |
| C23 | C22 | C21 | H17 | 66.8° | 55.0° |
| C23 | C22 | C21 | H18 | 173.7° | 64.9° |
| C22 | C23 | H20 | H21 | 120.0° | 120.0° |
| C22 | C23 | H20 | H22 | 120.0° | 119.9° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C23 | C22 | C24 | H23 | 180.0° | 60.0° |
| C23 | C22 | C24 | H24 | 60.0° | 60.0° |
| C23 | C22 | C24 | H25 | 60.0° | 179.9° |
| C22 | C21 | C19 | H17 | 120.3° | 120.0° |
| C22 | C21 | C19 | H18 | 120.3° | 120.1° |
| C22 | C21 | C19 | N25 | 52.6° | 64.9° |
| C22 | C21 | C19 | C16 | 174.4° | 175.0° |
| C22 | C21 | C19 | H16 | 67.9° | 55.0° |
| C22 | C21 | H17 | H18 | 119.2° | 120.0° |
| C21 | C22 | C23 | H20 | 56.2° | 59.9° |
| C21 | C22 | C23 | H21 | 176.2° | 180.0° |
| C21 | C22 | C23 | H22 | 63.7° | 60.0° |
| C21 | C22 | C24 | H23 | 53.9° | 180.0° |
| C21 | C22 | C24 | H24 | 66.1° | 60.1° |
| C21 | C22 | C24 | H25 | 174.0° | 60.0° |
| C34 | C36 | C37 | C38 | 26.0° | 175.0° |
| C34 | C36 | C37 | H38 | 117.7° | 120.0° |
| C36 | C34 | N33 | C28 | 174.9° | 180.0° |
| C36 | C34 | N33 | H37 | 5.1° | 0.1° |
| C34 | C36 | C37 | H39 | 146.4° | 65.0° |
| C34 | C36 | C37 | H40 | 94.3° | 55.0° |
| C34 | C36 | N39 | H44 | 105.0° | 25.0° |
| N33 | C34 | C36 | C37 | 82.6° | 60.0° |
| C34 | N33 | C28 | H37 | 180.0° | 179.9° |
| C34 | N33 | C28 | C29 | 116.6° | 85.0° |
| C34 | N33 | C28 | C26 | 120.7° | 155.0° |
| C34 | N33 | C28 | H27 | 2.5° | 35.0° |
| N33 | C34 | C36 | H38 | 35.1° | 60.0° |
| C38 | C37 | C36 | H39 | 120.3° | 119.9° |
| C38 | C37 | C36 | H40 | 120.3° | 120.0° |
| C38 | C37 | C36 | H38 | 143.8° | 55.0° |
| C38 | C37 | H39 | H40 | 119.0° | 120.0° |
| C37 | C38 | H41 | H42 | 120.0° | 120.0° |
| C37 | C38 | H41 | H43 | 120.0° | 120.1° |
| C37 | C38 | H42 | H43 | 120.0° | 120.0° |
| C36 | C37 | H39 | H40 | 119.0° | 120.0° |
| C36 | C37 | C38 | H41 | 180.0° | 180.0° |
| C36 | C37 | C38 | H42 | 60.0° | 60.0° |
| C36 | C37 | C38 | H43 | 60.0° | 60.0° |
| C37 | C36 | N39 | H44 | 25.1° | 95.0° |
| C32 | C29 | C28 | N33 | 55.4° | 179.5° |
| C32 | C29 | C28 | C30 | 124.6° | 120.0° |
| C32 | C29 | C28 | C31 | 114.6° | 120.1° |
| C32 | C29 | C28 | C26 | 175.1° | 60.5° |
| C32 | C29 | C30 | C31 | 115.3° | 120.0° |
| C32 | C29 | C28 | H27 | 64.7° | 59.4° |
| C32 | C29 | C30 | H28 | 180.0° | 180.0° |
| C32 | C29 | C30 | H29 | 60.0° | 60.0° |
| C32 | C29 | C30 | H30 | 60.0° | 60.0° |
| C32 | C29 | C31 | H31 | 180.0° | 60.0° |
| C32 | C29 | C31 | H32 | 60.0° | 60.0° |
| C32 | C29 | C31 | H33 | 60.0° | 180.0° |
| C29 | C32 | H34 | H35 | 120.0° | 120.0° |
| C29 | C32 | H34 | H36 | 120.0° | 120.0° |
| C29 | C32 | H35 | H36 | 120.0° | 119.9° |
| C21 | C19 | N25 | C26 | 163.7° | 84.9° |
| C21 | C19 | N25 | C16 | 122.7° | 120.0° |
| C21 | C19 | N25 | H16 | 119.7° | 119.9° |
| C21 | C19 | C16 | H16 | 117.6° | 120.0° |
| C21 | C19 | C16 | O18 | 78.6° | 120.0° |
| C21 | C19 | C16 | N10 | 101.1° | 60.0° |
| C19 | C21 | H17 | H18 | 119.2° | 120.0° |
| C19 | C21 | C22 | H19 | 64.5° | 55.0° |
| C21 | C19 | N25 | H26 | 16.3° | 95.0° |
| N33 | C28 | C29 | C26 | 119.7° | 120.0° |
| N33 | C28 | C29 | H27 | 120.0° | 120.0° |
| N33 | C28 | C26 | H27 | 118.9° | 120.1° |
| N33 | C28 | C26 | N25 | 130.0° | 151.8° |
| N33 | C28 | C29 | C30 | 180.0° | 59.5° |
| N33 | C28 | C29 | C31 | 59.2° | 60.4° |
| N33 | C28 | C26 | O27 | 51.0° | 28.2° |
| C29 | C28 | C26 | H27 | 120.0° | 119.9° |
| C29 | C28 | C26 | N25 | 108.8° | 88.1° |
| C28 | C29 | C30 | C31 | 124.1° | 120.0° |
| C29 | C28 | C26 | O27 | 70.1° | 91.9° |
| C28 | C29 | C30 | H28 | 59.5° | 60.0° |
| C28 | C29 | C30 | H29 | 60.6° | 180.0° |
| C28 | C29 | C30 | H30 | 179.4° | 60.0° |
| C28 | C29 | C31 | H31 | 63.2° | 60.1° |
| C28 | C29 | C31 | H32 | 176.8° | 180.0° |
| C28 | C29 | C31 | H33 | 56.8° | 59.9° |
| C28 | C29 | C32 | H34 | 180.0° | 54.1° |
| C28 | C29 | C32 | H35 | 60.0° | 174.1° |
| C28 | C29 | C32 | H36 | 60.0° | 66.0° |
| C29 | C28 | N33 | H37 | 63.4° | 95.0° |
| C28 | C26 | N25 | O27 | 178.9° | 180.0° |
| C28 | C26 | N25 | C19 | 174.1° | 175.8° |
| C26 | C28 | C29 | C30 | 60.3° | 179.6° |
| C26 | C28 | C29 | C31 | 60.5° | 59.6° |
| C28 | C26 | N25 | H26 | 5.9° | 4.2° |
| C26 | C28 | N33 | H37 | 59.3° | 25.0° |
| C26 | N25 | C19 | H26 | 180.0° | 179.9° |
| C26 | N25 | C19 | C16 | 73.6° | 155.0° |
| C26 | N25 | C19 | H16 | 44.0° | 35.0° |
| N25 | C26 | C28 | H27 | 11.1° | 31.8° |
| C19 | N25 | C26 | O27 | 4.8° | 4.2° |
| N25 | C19 | C16 | H16 | 118.3° | 120.0° |
| N25 | C19 | C16 | O18 | 45.6° | 0.0° |
| N25 | C19 | C16 | N10 | 134.7° | 179.9° |
| N25 | C19 | C21 | H17 | 172.8° | 55.0° |
| N25 | C19 | C21 | H18 | 67.7° | 175.0° |
| C30 | C29 | C28 | H27 | 59.9° | 60.5° |
| C29 | C30 | H28 | H29 | 120.0° | 120.0° |
| C29 | C30 | H28 | H30 | 120.0° | 120.0° |
| C29 | C30 | H29 | H30 | 120.0° | 120.0° |
| C30 | C29 | C31 | H31 | 58.0° | 180.0° |
| C30 | C29 | C31 | H32 | 61.9° | 60.0° |
| C30 | C29 | C31 | H33 | 178.1° | 60.0° |
| C30 | C29 | C32 | H34 | 58.6° | 65.9° |
| C30 | C29 | C32 | H35 | 61.4° | 54.1° |
| C30 | C29 | C32 | H36 | 178.7° | 174.1° |
| C31 | C29 | C28 | H27 | 179.3° | 179.5° |
| C31 | C29 | C30 | H28 | 64.6° | 60.0° |
| C31 | C29 | C30 | H29 | 175.4° | 60.0° |
| C31 | C29 | C30 | H30 | 55.4° | 180.0° |
| C29 | C31 | H31 | H32 | 120.0° | 120.0° |
| C29 | C31 | H31 | H33 | 120.0° | 120.0° |
| C29 | C31 | H32 | H33 | 120.0° | 120.1° |
| C31 | C29 | C32 | H34 | 59.1° | 174.1° |
| C31 | C29 | C32 | H35 | 179.1° | 65.8° |
| C31 | C29 | C32 | H36 | 60.9° | 54.1° |
| O27 | C26 | N25 | H26 | 175.2° | 175.8° |
| O27 | C26 | C28 | H27 | 169.9° | 148.2° |
| C19 | C16 | O18 | N10 | 179.7° | 180.0° |
| C19 | C16 | N10 | C8 | 175.8° | 180.0° |
| C19 | C16 | N10 | H13 | 4.2° | 0.0° |
| C16 | C19 | C21 | H17 | 65.4° | 65.0° |
| C16 | C19 | C21 | H18 | 54.1° | 54.9° |
| C16 | C19 | N25 | H26 | 106.4° | 25.0° |
| O18 | C16 | N10 | C8 | 3.9° | 0.0° |
| O18 | C16 | N10 | H13 | 176.1° | 180.0° |
| O18 | C16 | C19 | H16 | 163.8° | 120.0° |
| C16 | N10 | C8 | H13 | 180.0° | 180.0° |
| C16 | N10 | C8 | C6 | 109.5° | 155.0° |
| C16 | N10 | C8 | C11 | 127.0° | 85.0° |
| C16 | N10 | C8 | H12 | 10.7° | 35.0° |
| N10 | C16 | C19 | H16 | 16.4° | 60.0° |
| C4 | S1 | C5 | O2 | 114.3° | 114.5° |
| C4 | S1 | C5 | O3 | 114.1° | 114.5° |
| C4 | S1 | C5 | C6 | 168.1° | 180.0° |
| C4 | S1 | O2 | O3 | 120.3° | 125.0° |
| S1 | C4 | H5 | H6 | 120.0° | 119.9° |
| S1 | C4 | H5 | H7 | 120.0° | 120.0° |
| S1 | C4 | H6 | H7 | 120.0° | 120.0° |
| C4 | S1 | C5 | H10 | 71.2° | 60.0° |
| C4 | S1 | C5 | H11 | 47.5° | 60.0° |
| N10 | C8 | C6 | C5 | 70.6° | 65.0° |
| N10 | C8 | C6 | C11 | 121.9° | 120.0° |
| N10 | C8 | C6 | H12 | 120.7° | 120.0° |
| N10 | C8 | C11 | H12 | 116.8° | 120.0° |
| N10 | C8 | C11 | C12 | 66.4° | 65.0° |
| N10 | C8 | C11 | H1 | 53.3° | 175.0° |
| N10 | C8 | C11 | H2 | 173.8° | 55.0° |
| N10 | C8 | C6 | H8 | 49.4° | 55.0° |
| N10 | C8 | C6 | H9 | 169.4° | 175.0° |
| S1 | C5 | C6 | H10 | 120.7° | 120.0° |
| S1 | C5 | C6 | H11 | 120.6° | 120.0° |
| C5 | S1 | O2 | O3 | 130.2° | 125.0° |
| S1 | C5 | C6 | C8 | 115.9° | 180.0° |
| C5 | S1 | C4 | H5 | 180.0° | 60.0° |
| C5 | S1 | C4 | H6 | 60.0° | 180.0° |
| C5 | S1 | C4 | H7 | 60.0° | 60.0° |
| S1 | C5 | C6 | H8 | 124.1° | 60.0° |
| S1 | C5 | C6 | H9 | 4.1° | 60.0° |
| S1 | C5 | H10 | H11 | 118.0° | 120.1° |
| C6 | C5 | S1 | O2 | 77.5° | 65.5° |
| C6 | C5 | S1 | O3 | 54.1° | 65.5° |
| C5 | C6 | C8 | H8 | 120.0° | 120.0° |
| C5 | C6 | C8 | H9 | 120.0° | 120.0° |
| C5 | C6 | C8 | C11 | 167.5° | 175.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | H10 | H11 | 118.0° | 120.0° |
| C5 | C6 | C8 | H12 | 50.1° | 55.0° |
| O2 | S1 | C4 | H5 | 70.1° | 174.5° |
| O2 | S1 | C4 | H6 | 169.9° | 65.5° |
| O2 | S1 | C4 | H7 | 49.8° | 54.5° |
| O2 | S1 | C5 | H10 | 43.1° | 54.4° |
| O2 | S1 | C5 | H11 | 161.8° | 174.5° |
| O3 | S1 | C4 | H5 | 58.1° | 54.5° |
| O3 | S1 | C4 | H6 | 61.9° | 65.5° |
| O3 | S1 | C4 | H7 | 178.1° | 174.5° |
| O3 | S1 | C5 | H10 | 174.7° | 174.5° |
| O3 | S1 | C5 | H11 | 66.6° | 54.4° |
| C6 | C8 | C11 | H12 | 117.3° | 120.0° |
| C6 | C8 | C11 | C12 | 167.6° | 175.0° |
| C6 | C8 | C11 | H1 | 72.6° | 55.0° |
| C6 | C8 | C11 | H2 | 47.9° | 65.0° |
| C8 | C6 | H8 | H9 | 120.0° | 120.0° |
| C8 | C6 | C5 | H10 | 4.7° | 60.0° |
| C8 | C6 | C5 | H11 | 123.4° | 60.0° |
| C6 | C8 | N10 | H13 | 70.5° | 25.0° |
| C8 | C11 | C12 | H1 | 119.7° | 120.0° |
| C8 | C11 | C12 | H2 | 119.7° | 120.0° |
| C8 | C11 | C12 | C13 | 177.4° | 180.0° |
| C8 | C11 | H1 | H2 | 120.8° | 120.0° |
| C8 | C11 | C12 | H3 | 56.7° | 60.0° |
| C8 | C11 | C12 | H4 | 61.9° | 60.0° |
| C11 | C8 | C6 | H8 | 72.5° | 65.0° |
| C11 | C8 | C6 | H9 | 47.5° | 55.0° |
| C11 | C8 | N10 | H13 | 53.0° | 95.0° |
| C11 | C12 | C13 | H3 | 120.7° | 120.0° |
| C11 | C12 | C13 | H4 | 120.7° | 120.0° |
| C11 | C12 | C13 | N14 | 134.1° | 180.0° |
| C11 | C12 | C13 | O15 | 46.4° | 0.0° |
| C12 | C11 | H1 | H2 | 120.8° | 120.0° |
| C11 | C12 | H3 | H4 | 117.9° | 120.0° |
| C12 | C11 | C8 | H12 | 50.4° | 55.0° |
| C12 | C13 | N14 | O15 | 179.5° | 179.9° |
| C13 | C12 | C11 | H1 | 62.9° | 60.0° |
| C13 | C12 | C11 | H2 | 57.7° | 60.0° |
| C13 | C12 | H3 | H4 | 117.9° | 120.0° |
| C12 | C13 | N14 | H14 | 179.5° | 0.0° |
| C12 | C13 | N14 | H15 | 0.5° | 179.9° |
| N14 | C13 | C12 | H3 | 13.4° | 60.0° |
| N14 | C13 | C12 | H4 | 105.2° | 59.9° |
| C13 | N14 | H14 | H15 | 180.0° | 180.0° |
| O15 | C13 | C12 | H3 | 167.1° | 120.0° |
| O15 | C13 | C12 | H4 | 74.3° | 120.0° |
| O15 | C13 | N14 | H14 | 0.0° | 180.0° |
| O15 | C13 | N14 | H15 | 180.0° | 0.0° |
| H1 | C11 | C12 | H3 | 176.4° | 60.0° |
| H1 | C11 | C12 | H4 | 57.8° | 180.0° |
| H1 | C11 | C8 | H12 | 170.1° | 65.0° |
| H2 | C11 | C12 | H3 | 63.0° | 180.0° |
| H2 | C11 | C12 | H4 | 178.3° | 60.0° |
| H2 | C11 | C8 | H12 | 69.3° | 175.0° |
| H5 | C4 | H6 | H7 | 120.0° | 120.1° |
| H8 | C6 | C5 | H10 | 115.3° | 60.0° |
| H8 | C6 | C5 | H11 | 3.4° | 180.0° |
| H8 | C6 | C8 | H12 | 170.1° | 175.0° |
| H9 | C6 | C5 | H10 | 124.7° | 180.0° |
| H9 | C6 | C5 | H11 | 116.6° | 60.0° |
| H9 | C6 | C8 | H12 | 69.9° | 65.0° |
| H12 | C8 | N10 | H13 | 169.3° | 145.0° |
| H16 | C19 | C21 | H17 | 52.3° | 175.0° |
| H16 | C19 | C21 | H18 | 171.8° | 65.1° |
| H16 | C19 | N25 | H26 | 136.0° | 145.1° |
| H17 | C21 | C22 | H19 | 175.3° | 65.0° |
| H18 | C21 | C22 | H19 | 55.7° | 175.0° |
| H19 | C22 | C23 | H20 | 61.6° | 180.0° |
| H19 | C22 | C23 | H21 | 58.4° | 60.0° |
| H19 | C22 | C23 | H22 | 178.4° | 60.1° |
| H19 | C22 | C24 | H23 | 61.5° | 60.0° |
| H19 | C22 | C24 | H24 | 178.5° | 179.9° |
| H19 | C22 | C24 | H25 | 58.5° | 60.0° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
| H23 | C24 | H24 | H25 | 120.0° | 120.0° |
| H27 | C28 | N33 | H37 | 177.5° | 145.0° |
| H28 | C30 | H29 | H30 | 120.0° | 120.0° |
| H31 | C31 | H32 | H33 | 120.0° | 120.0° |
| H34 | C32 | H35 | H36 | 120.0° | 120.1° |
| H38 | C36 | C37 | H39 | 95.9° | 175.0° |
| H38 | C36 | C37 | H40 | 23.5° | 65.0° |
| H38 | C36 | N39 | H44 | 138.5° | 145.0° |
| H39 | C37 | C38 | H41 | 59.7° | 60.0° |
| H39 | C37 | C38 | H42 | 60.3° | 180.0° |
| H39 | C37 | C38 | H43 | 179.7° | 60.0° |
| H40 | C37 | C38 | H41 | 59.7° | 60.0° |
| H40 | C37 | C38 | H42 | 179.7° | 60.0° |
| H40 | C37 | C38 | H43 | 60.3° | 180.0° |
| H41 | C38 | H42 | H43 | 120.0° | 119.9° |
| H45 | C42 | C43 | H47 | 153.9° | 180.0° |
| H45 | C42 | C43 | H48 | 34.6° | 60.0° |
| H46 | C42 | C43 | H47 | 85.9° | 60.1° |
| H46 | C42 | C43 | H48 | 154.8° | 179.9° |
| H49 | C45 | C46 | H51 | 82.0° | 65.1° |
| H49 | C45 | C46 | H52 | 157.3° | 175.0° |
| H50 | C45 | C46 | H51 | 38.1° | 55.0° |
| H50 | C45 | C46 | H52 | 82.6° | 65.0° |
| H53 | C48 | C50 | H55 | 128.8° | 65.0° |
| H53 | C48 | C50 | H56 | 111.9° | 175.0° |
| H54 | C48 | C50 | H55 | 112.8° | 55.0° |
| H54 | C48 | C50 | H56 | 6.4° | 65.0° |
| H57 | C52 | C53 | H59 | 83.5° | 65.0° |
| H57 | C52 | C53 | H60 | 36.3° | 175.0° |
| H58 | C52 | C53 | H59 | 157.4° | 55.0° |
| H58 | C52 | C53 | H60 | 82.8° | 64.9° |
| H61 | C55 | C56 | H63 | 146.0° | 65.0° |
| H61 | C55 | C56 | H64 | 94.7° | 175.0° |
| H62 | C55 | C56 | H63 | 25.8° | 55.0° |
| H62 | C55 | C56 | H64 | 145.0° | 65.0° |
| H63 | C56 | N57 | H65 | 140.1° | 120.0° |
| H64 | C56 | N57 | H65 | 100.6° | 119.9° |
| H66 | C60 | C61 | H68 | 167.4° | 180.0° |
| H66 | C60 | C61 | H69 | 48.3° | 60.0° |
| H67 | C60 | C61 | H68 | 73.8° | 60.0° |
| H67 | C60 | C61 | H69 | 167.2° | 180.0° |
| H68 | C61 | C62 | H70 | 43.1° | 179.9° |
| H68 | C61 | C62 | H71 | 75.5° | 60.0° |
| H69 | C61 | C62 | H70 | 162.1° | 60.0° |
| H69 | C61 | C62 | H71 | 43.6° | 180.0° |
| H70 | C62 | C63 | H72 | 58.4° | 179.9° |
| H70 | C62 | C63 | H73 | 60.5° | 60.0° |
| H71 | C62 | C63 | H72 | 177.0° | 60.0° |
| H71 | C62 | C63 | H73 | 58.0° | 180.0° |
| H72 | C63 | C69 | H74 | 67.4° | 174.3° |
| H73 | C63 | C69 | H74 | 173.5° | 65.7° |
| H74 | C69 | C74 | H75 | 128.1° | 139.9° |
| H74 | C69 | S81 | H80 | 129.3° | 170.4° |
| H75 | C74 | C77 | H76 | 2.7° | 2.0° |
| H75 | C74 | N82 | H78 | 64.6° | 59.1° |
| H76 | C77 | C79 | H77 | 59.5° | 80.4° |
| H76 | C77 | N83 | H79 | 69.4° | 61.0° |
| H77 | C79 | S81 | H80 | 65.0° | 108.7° |
