YLT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| O16 | S14 | doub | 1.42Å | 1.41Å | |
| C11 | S14 | sing | 1.81Å | 1.82Å | |
| C11 | C8 | sing | 1.53Å | 1.55Å | |
| O19 | C18 | doub | 1.23Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.31Å | 1.31Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | C45 | sing | 1.52Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| S14 | O15 | doub | 1.43Å | 1.40Å | |
| S14 | N17 | sing | 1.66Å | 1.64Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C18 | N17 | sing | 1.33Å | 1.36Å | |
| C18 | C20 | sing | 1.45Å | 1.46Å | |
| C45 | O44 | sing | 1.43Å | 1.42Å | |
| C45 | C40 | sing | 1.53Å | 1.53Å | |
| O44 | C43 | sing | 1.43Å | 1.42Å | |
| C20 | C48 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C48 | C47 | sing | 1.38Å | 1.38Å | Aromatic |
| C40 | C39 | sing | 1.52Å | 1.55Å | |
| C40 | C42 | sing | 1.54Å | 1.54Å | |
| C39 | N38 | sing | 1.47Å | 1.47Å | |
| C43 | C42 | sing | 1.54Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C47 | N38 | sing | 1.42Å | 1.38Å | |
| C47 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| N38 | C37 | sing | 1.47Å | 1.44Å | |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.35Å | |
| C27 | C28 | sing | 1.52Å | 1.53Å | |
| C27 | C26 | sing | 1.52Å | 1.54Å | |
| C37 | C26 | sing | 1.53Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.54Å | 1.54Å | |
| C25 | O24 | sing | 1.44Å | 1.42Å | |
| C26 | C36 | sing | 1.51Å | 1.52Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C36 | C30 | doub | 1.37Å | 1.38Å | Aromatic |
| C36 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.37Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | CL33 | sing | 1.74Å | 1.72Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.10Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.10Å | 1.10Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C34 | H15 | sing | 1.08Å | 1.08Å | |
| C35 | H16 | sing | 1.08Å | 1.08Å | |
| C37 | H17 | sing | 1.08Å | 1.10Å | |
| C37 | H18 | sing | 1.09Å | 1.10Å | |
| C39 | H19 | sing | 1.09Å | 1.10Å | |
| C39 | H20 | sing | 1.09Å | 1.10Å | |
| C40 | H21 | sing | 1.10Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| N17 | H28 | sing | 0.98Å | 1.00Å | |
| C22 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C42 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | H37 | sing | 1.09Å | 1.10Å | |
| C43 | H38 | sing | 1.09Å | 1.10Å | |
| C43 | H39 | sing | 1.09Å | 1.10Å | |
| C45 | H40 | sing | 1.10Å | 1.10Å | |
| C48 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 115.7° | 114.0° |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H2 | 109.5° | 109.4° |
| O2 | C1 | H3 | 109.4° | 109.5° |
| C13 | C11 | S14 | 109.8° | 110.2° |
| C13 | C11 | C8 | 112.4° | 110.7° |
| C13 | C11 | H10 | 108.9° | 108.2° |
| C11 | C13 | H25 | 109.5° | 109.5° |
| C11 | C13 | H26 | 109.5° | 109.5° |
| C11 | C13 | H27 | 109.5° | 109.5° |
| O2 | C3 | C5 | 110.5° | 109.6° |
| O2 | C3 | C45 | 107.7° | 111.6° |
| O2 | C3 | H4 | 109.5° | 108.3° |
| O16 | S14 | C11 | 110.0° | 112.0° |
| O16 | S14 | O15 | 118.8° | 119.8° |
| O16 | S14 | N17 | 106.3° | 105.0° |
| S14 | C11 | C8 | 110.8° | 111.0° |
| C11 | S14 | O15 | 112.6° | 109.9° |
| C11 | S14 | N17 | 104.6° | 104.8° |
| S14 | C11 | H10 | 105.8° | 108.5° |
| C11 | C8 | C7 | 111.3° | 110.3° |
| C11 | C8 | C10 | 112.0° | 110.9° |
| C11 | C8 | H9 | 107.6° | 108.7° |
| C8 | C11 | H10 | 108.8° | 108.2° |
| O19 | C18 | N17 | 124.6° | 114.9° |
| O19 | C18 | C20 | 121.3° | 115.1° |
| C7 | C6 | C5 | 122.7° | 121.0° |
| C6 | C7 | C8 | 112.2° | 109.8° |
| C7 | C6 | H6 | 118.6° | 119.7° |
| C6 | C7 | H7 | 108.8° | 109.0° |
| C6 | C7 | H8 | 108.7° | 110.3° |
| C6 | C5 | C3 | 119.8° | 120.1° |
| C6 | C5 | H5 | 120.1° | 120.3° |
| C5 | C6 | H6 | 118.6° | 119.3° |
| C5 | C3 | C45 | 112.5° | 110.1° |
| C5 | C3 | H4 | 108.3° | 108.2° |
| C3 | C5 | H5 | 120.1° | 119.6° |
| C3 | C45 | O44 | 110.2° | 109.4° |
| C3 | C45 | C40 | 113.0° | 112.4° |
| C45 | C3 | H4 | 108.2° | 108.8° |
| C3 | C45 | H40 | 108.2° | 109.4° |
| C7 | C8 | C10 | 110.5° | 109.3° |
| C8 | C7 | H7 | 108.8° | 108.6° |
| C8 | C7 | H8 | 108.8° | 110.3° |
| C7 | C8 | H9 | 107.6° | 108.6° |
| O15 | S14 | N17 | 103.2° | 103.9° |
| S14 | N17 | C18 | 122.5° | 122.0° |
| S14 | N17 | H28 | 118.7° | 118.8° |
| C10 | C8 | H9 | 107.6° | 108.9° |
| C8 | C10 | H22 | 109.5° | 109.5° |
| C8 | C10 | H23 | 109.5° | 109.5° |
| C8 | C10 | H24 | 109.5° | 109.5° |
| N17 | C18 | C20 | 114.1° | 130.0° |
| C18 | N17 | H28 | 118.8° | 119.2° |
| C18 | C20 | C48 | 119.1° | 122.8° |
| C18 | C20 | C21 | 120.9° | 118.7° |
| O44 | C45 | C40 | 107.6° | 107.9° |
| C45 | O44 | C43 | 110.6° | 110.9° |
| O44 | C45 | H40 | 109.6° | 108.5° |
| C45 | C40 | C39 | 110.3° | 111.6° |
| C45 | C40 | C42 | 102.9° | 105.5° |
| C45 | C40 | H21 | 110.3° | 110.8° |
| C40 | C45 | H40 | 108.2° | 109.1° |
| O44 | C43 | C42 | 105.7° | 107.3° |
| O44 | C43 | H38 | 110.4° | 109.8° |
| O44 | C43 | H39 | 110.4° | 110.0° |
| C48 | C20 | C21 | 120.0° | 118.5° |
| C20 | C48 | C47 | 122.4° | 121.7° |
| C20 | C48 | H41 | 118.8° | 117.9° |
| C20 | C21 | C22 | 118.9° | 119.8° |
| C20 | C21 | H11 | 120.5° | 119.9° |
| C48 | C47 | N38 | 121.5° | 121.8° |
| C48 | C47 | C23 | 116.8° | 118.6° |
| C47 | C48 | H41 | 118.8° | 120.3° |
| C39 | C40 | C42 | 112.8° | 112.1° |
| C40 | C39 | N38 | 110.7° | 113.7° |
| C40 | C39 | H19 | 109.2° | 106.7° |
| C40 | C39 | H20 | 109.2° | 109.5° |
| C39 | C40 | H21 | 110.1° | 108.4° |
| C40 | C42 | C43 | 102.7° | 103.9° |
| C42 | C40 | H21 | 110.2° | 108.4° |
| C40 | C42 | H36 | 111.1° | 110.7° |
| C40 | C42 | H37 | 111.1° | 110.7° |
| C39 | N38 | C47 | 120.9° | 108.3° |
| C39 | N38 | C37 | 116.4° | 110.4° |
| N38 | C39 | H19 | 109.2° | 108.4° |
| N38 | C39 | H20 | 109.2° | 108.9° |
| C43 | C42 | H36 | 111.1° | 110.2° |
| C43 | C42 | H37 | 111.1° | 110.6° |
| C42 | C43 | H38 | 110.4° | 109.6° |
| C42 | C43 | H39 | 110.4° | 110.2° |
| C21 | C22 | C23 | 120.9° | 120.8° |
| C22 | C21 | H11 | 120.6° | 120.4° |
| C21 | C22 | H29 | 119.6° | 119.5° |
| N38 | C47 | C23 | 121.6° | 119.5° |
| C47 | N38 | C37 | 122.0° | 107.3° |
| C47 | C23 | C22 | 121.0° | 120.3° |
| C47 | C23 | O24 | 123.6° | 120.0° |
| N38 | C37 | C26 | 117.1° | 111.7° |
| N38 | C37 | H17 | 107.5° | 108.7° |
| N38 | C37 | H18 | 107.5° | 107.6° |
| C22 | C23 | O24 | 115.4° | 119.7° |
| C23 | C22 | H29 | 119.6° | 119.7° |
| C23 | O24 | C25 | 120.4° | 114.4° |
| C28 | C27 | C26 | 112.0° | 112.9° |
| C27 | C28 | C29 | 108.6° | 109.2° |
| C28 | C27 | H12 | 108.8° | 109.1° |
| C28 | C27 | H13 | 108.8° | 108.6° |
| C27 | C28 | H32 | 109.7° | 110.1° |
| C27 | C28 | H33 | 109.7° | 109.7° |
| C27 | C26 | C37 | 108.8° | 111.2° |
| C27 | C26 | C25 | 108.1° | 107.5° |
| C27 | C26 | C36 | 112.0° | 113.3° |
| C26 | C27 | H12 | 108.9° | 109.4° |
| C26 | C27 | H13 | 108.9° | 108.7° |
| C37 | C26 | C25 | 111.1° | 108.4° |
| C37 | C26 | C36 | 108.0° | 109.1° |
| C26 | C37 | H17 | 107.5° | 109.8° |
| C26 | C37 | H18 | 107.5° | 109.4° |
| C28 | C29 | C30 | 111.2° | 107.7° |
| C29 | C28 | H32 | 109.7° | 109.2° |
| C29 | C28 | H33 | 109.7° | 109.3° |
| C28 | C29 | H34 | 109.1° | 109.7° |
| C28 | C29 | H35 | 109.0° | 109.6° |
| C26 | C25 | O24 | 110.6° | 107.9° |
| C25 | C26 | C36 | 108.9° | 107.2° |
| C26 | C25 | H30 | 109.2° | 109.7° |
| C26 | C25 | H31 | 109.2° | 109.8° |
| O24 | C25 | H30 | 109.2° | 109.9° |
| O24 | C25 | H31 | 109.2° | 109.6° |
| C26 | C36 | C30 | 122.2° | 123.7° |
| C26 | C36 | C35 | 118.9° | 117.3° |
| C29 | C30 | C36 | 122.8° | 120.9° |
| C29 | C30 | C31 | 116.8° | 118.5° |
| C30 | C29 | H34 | 109.0° | 109.9° |
| C30 | C29 | H35 | 109.1° | 109.7° |
| C30 | C36 | C35 | 118.9° | 119.0° |
| C36 | C30 | C31 | 120.3° | 120.6° |
| C36 | C35 | C34 | 120.7° | 120.6° |
| C36 | C35 | H16 | 119.6° | 119.7° |
| C30 | C31 | C32 | 119.9° | 120.2° |
| C30 | C31 | H14 | 120.1° | 119.9° |
| C35 | C34 | C32 | 119.6° | 120.1° |
| C35 | C34 | H15 | 120.2° | 119.9° |
| C34 | C35 | H16 | 119.7° | 119.7° |
| C31 | C32 | C34 | 120.6° | 119.5° |
| C31 | C32 | CL33 | 118.7° | 120.2° |
| C32 | C31 | H14 | 120.0° | 120.0° |
| C34 | C32 | CL33 | 120.7° | 120.3° |
| C32 | C34 | H15 | 120.2° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 108.7° |
| H12 | C27 | H13 | 109.4° | 108.0° |
| H17 | C37 | H18 | 109.5° | 109.5° |
| H19 | C39 | H20 | 109.5° | 109.6° |
| H22 | C10 | H23 | 109.4° | 109.5° |
| H22 | C10 | H24 | 109.5° | 109.4° |
| H23 | C10 | H24 | 109.5° | 109.5° |
| H25 | C13 | H26 | 109.5° | 109.5° |
| H25 | C13 | H27 | 109.4° | 109.4° |
| H26 | C13 | H27 | 109.5° | 109.4° |
| H30 | C25 | H31 | 109.5° | 109.9° |
| H32 | C28 | H33 | 109.5° | 109.4° |
| H34 | C29 | H35 | 109.5° | 110.3° |
| H36 | C42 | H37 | 109.5° | 110.6° |
| H38 | C43 | H39 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C5 | 75.6° | 90.0° |
| C1 | O2 | C3 | C45 | 161.1° | 147.7° |
| O2 | C1 | H1 | H2 | 120.0° | 119.9° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | O2 | C3 | H4 | 43.6° | 27.9° |
| C13 | C11 | S14 | O16 | 67.7° | 99.2° |
| C13 | C11 | S14 | C8 | 124.8° | 123.0° |
| C13 | C11 | S14 | H10 | 117.4° | 118.3° |
| C13 | C11 | C8 | H10 | 120.7° | 118.4° |
| C13 | C11 | C8 | C7 | 78.6° | 66.1° |
| C13 | C11 | S14 | O15 | 67.2° | 125.2° |
| C13 | C11 | S14 | N17 | 178.5° | 14.1° |
| C13 | C11 | C8 | C10 | 45.7° | 55.1° |
| C13 | C11 | C8 | H9 | 163.8° | 174.8° |
| C11 | C13 | H25 | H26 | 120.0° | 120.0° |
| C11 | C13 | H25 | H27 | 120.0° | 120.0° |
| C11 | C13 | H26 | H27 | 120.0° | 120.0° |
| O2 | C3 | C5 | C6 | 102.8° | 164.6° |
| O2 | C3 | C5 | C45 | 120.4° | 123.2° |
| O2 | C3 | C5 | H4 | 120.0° | 118.0° |
| O2 | C3 | C45 | H4 | 118.3° | 119.5° |
| O2 | C3 | C45 | O44 | 66.1° | 99.4° |
| O2 | C3 | C45 | C40 | 173.4° | 20.4° |
| C3 | O2 | C1 | H1 | 180.0° | 179.9° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C5 | H5 | 77.2° | 14.9° |
| O2 | C3 | C45 | H40 | 53.6° | 141.8° |
| O16 | S14 | C11 | O15 | 134.9° | 135.6° |
| O16 | S14 | C11 | N17 | 113.8° | 113.3° |
| O16 | S14 | C11 | C8 | 167.4° | 23.8° |
| O16 | S14 | O15 | N17 | 117.2° | 116.7° |
| O16 | S14 | N17 | C18 | 57.8° | 33.4° |
| O16 | S14 | C11 | H10 | 49.7° | 142.5° |
| O16 | S14 | N17 | H28 | 122.2° | 146.0° |
| S14 | C11 | C8 | H10 | 116.0° | 118.9° |
| S14 | C11 | C8 | C7 | 158.1° | 171.2° |
| C11 | S14 | O15 | N17 | 112.1° | 111.7° |
| S14 | C11 | C8 | C10 | 77.6° | 67.6° |
| C11 | S14 | N17 | C18 | 58.6° | 84.7° |
| S14 | C11 | C8 | H9 | 40.5° | 52.2° |
| S14 | C11 | C13 | H25 | 180.0° | 60.0° |
| S14 | C11 | C13 | H26 | 60.0° | 180.0° |
| S14 | C11 | C13 | H27 | 60.0° | 60.0° |
| C11 | S14 | N17 | H28 | 121.4° | 95.8° |
| C11 | C8 | C7 | C6 | 67.3° | 117.8° |
| C11 | C8 | C7 | C10 | 125.1° | 122.1° |
| C11 | C8 | C7 | H9 | 117.6° | 119.1° |
| C8 | C11 | S14 | O15 | 57.6° | 111.8° |
| C8 | C11 | S14 | N17 | 53.6° | 137.1° |
| C11 | C8 | C10 | H9 | 118.1° | 119.6° |
| C11 | C8 | C7 | H7 | 53.1° | 123.0° |
| C11 | C8 | C7 | H8 | 172.3° | 4.0° |
| C11 | C8 | C10 | H22 | 180.0° | 178.3° |
| C11 | C8 | C10 | H23 | 60.0° | 58.2° |
| C11 | C8 | C10 | H24 | 60.0° | 61.8° |
| C8 | C11 | C13 | H25 | 56.1° | 176.9° |
| C8 | C11 | C13 | H26 | 63.9° | 56.8° |
| C8 | C11 | C13 | H27 | 176.1° | 63.1° |
| O19 | C18 | N17 | S14 | 1.7° | 174.5° |
| O19 | C18 | N17 | C20 | 176.7° | 179.8° |
| O19 | C18 | C20 | C48 | 46.1° | 67.2° |
| O19 | C18 | C20 | C21 | 137.8° | 111.2° |
| O19 | C18 | N17 | H28 | 178.3° | 6.1° |
| C7 | C6 | C5 | H6 | 180.0° | 179.2° |
| C7 | C6 | C5 | C3 | 179.7° | 179.5° |
| C6 | C7 | C8 | H7 | 120.4° | 119.1° |
| C6 | C7 | C8 | H8 | 120.4° | 121.8° |
| C6 | C7 | C8 | C10 | 167.5° | 4.3° |
| C7 | C6 | C5 | H5 | 0.3° | 0.9° |
| C6 | C7 | H7 | H8 | 118.7° | 120.2° |
| C6 | C7 | C8 | H9 | 50.3° | 123.1° |
| C6 | C5 | C3 | H5 | 180.0° | 179.5° |
| C6 | C5 | C3 | C45 | 136.8° | 72.2° |
| C5 | C6 | C7 | C8 | 137.7° | 97.3° |
| C6 | C5 | C3 | H4 | 17.1° | 46.6° |
| C5 | C6 | C7 | H7 | 101.9° | 143.7° |
| C5 | C6 | C7 | H8 | 17.3° | 24.5° |
| C5 | C3 | C45 | H4 | 119.7° | 118.4° |
| C5 | C3 | C45 | O44 | 55.9° | 138.5° |
| C5 | C3 | C45 | C40 | 64.6° | 101.6° |
| C3 | C5 | C6 | H6 | 0.3° | 1.3° |
| C5 | C3 | C45 | H40 | 175.6° | 19.8° |
| C3 | C45 | O44 | C40 | 123.6° | 122.6° |
| C3 | C45 | O44 | H40 | 118.9° | 119.3° |
| C3 | C45 | C40 | H40 | 119.8° | 121.5° |
| C3 | C45 | O44 | C43 | 119.2° | 114.0° |
| C3 | C45 | C40 | C39 | 101.7° | 111.9° |
| C3 | C45 | C40 | C42 | 137.8° | 126.1° |
| C45 | C3 | C5 | H5 | 43.2° | 108.3° |
| C3 | C45 | C40 | H21 | 20.3° | 9.0° |
| C7 | C8 | C10 | H9 | 117.2° | 118.6° |
| C8 | C7 | C6 | H6 | 42.3° | 83.4° |
| C8 | C7 | H7 | H8 | 118.7° | 120.1° |
| C7 | C8 | C11 | H10 | 42.1° | 52.3° |
| C7 | C8 | C10 | H22 | 55.3° | 59.9° |
| C7 | C8 | C10 | H23 | 175.3° | 180.0° |
| C7 | C8 | C10 | H24 | 64.7° | 60.0° |
| O15 | S14 | N17 | C18 | 176.5° | 160.0° |
| O15 | S14 | C11 | H10 | 175.4° | 6.9° |
| O15 | S14 | N17 | H28 | 3.5° | 19.5° |
| S14 | N17 | C18 | H28 | 180.0° | 179.5° |
| S14 | N17 | C18 | C20 | 178.3° | 5.7° |
| N17 | S14 | C11 | H10 | 64.1° | 104.1° |
| C10 | C8 | C7 | H7 | 72.0° | 114.8° |
| C10 | C8 | C7 | H8 | 47.2° | 126.1° |
| C10 | C8 | C11 | H10 | 166.4° | 173.5° |
| C8 | C10 | H22 | H23 | 120.0° | 120.0° |
| C8 | C10 | H22 | H24 | 120.0° | 120.0° |
| C8 | C10 | H23 | H24 | 120.0° | 120.0° |
| N17 | C18 | C20 | C48 | 130.6° | 113.0° |
| N17 | C18 | C20 | C21 | 45.5° | 68.6° |
| C18 | C20 | C48 | C21 | 176.1° | 178.4° |
| C18 | C20 | C48 | C47 | 178.2° | 177.3° |
| C18 | C20 | C21 | C22 | 177.2° | 178.4° |
| C18 | C20 | C21 | H11 | 2.8° | 0.9° |
| C20 | C18 | N17 | H28 | 1.7° | 173.7° |
| C18 | C20 | C48 | H41 | 1.9° | 5.0° |
| O44 | C45 | C40 | H40 | 118.3° | 117.8° |
| O44 | C45 | C40 | C39 | 136.5° | 127.4° |
| O44 | C45 | C40 | C42 | 15.9° | 5.4° |
| C45 | O44 | C43 | C42 | 23.4° | 19.2° |
| O44 | C45 | C3 | H4 | 175.5° | 20.1° |
| O44 | C45 | C40 | H21 | 101.6° | 111.7° |
| C45 | O44 | C43 | H38 | 96.0° | 138.3° |
| C45 | O44 | C43 | H39 | 142.8° | 100.8° |
| C40 | C45 | O44 | C43 | 4.4° | 8.6° |
| C45 | C40 | C39 | C42 | 114.4° | 118.1° |
| C45 | C40 | C39 | H21 | 122.0° | 122.3° |
| C45 | C40 | C42 | H21 | 117.6° | 118.7° |
| C45 | C40 | C39 | N38 | 173.8° | 71.4° |
| C45 | C40 | C42 | C43 | 28.5° | 15.9° |
| C40 | C45 | C3 | H4 | 55.1° | 140.0° |
| C45 | C40 | C39 | H19 | 66.0° | 48.0° |
| C45 | C40 | C39 | H20 | 53.6° | 166.6° |
| C45 | C40 | C42 | H36 | 90.4° | 102.3° |
| C45 | C40 | C42 | H37 | 147.4° | 134.7° |
| O44 | C43 | C42 | C40 | 32.2° | 21.5° |
| O44 | C43 | C42 | H38 | 119.4° | 119.2° |
| O44 | C43 | C42 | H39 | 119.4° | 119.8° |
| O44 | C43 | C42 | H36 | 86.8° | 97.1° |
| O44 | C43 | C42 | H37 | 151.1° | 140.3° |
| O44 | C43 | H38 | H39 | 121.7° | 121.1° |
| C43 | O44 | C45 | H40 | 121.8° | 126.8° |
| C20 | C48 | C47 | H41 | 180.0° | 177.6° |
| C48 | C20 | C21 | C22 | 1.1° | 0.0° |
| C20 | C48 | C47 | N38 | 177.1° | 175.0° |
| C20 | C48 | C47 | C23 | 1.9° | 7.6° |
| C48 | C20 | C21 | H11 | 178.9° | 179.4° |
| C21 | C20 | C48 | C47 | 2.0° | 4.3° |
| C20 | C21 | C22 | H11 | 180.0° | 179.4° |
| C20 | C21 | C22 | C23 | 0.2° | 0.8° |
| C20 | C21 | C22 | H29 | 179.8° | 179.3° |
| C21 | C20 | C48 | H41 | 178.0° | 173.4° |
| C48 | C47 | N38 | C39 | 15.0° | 11.8° |
| C48 | C47 | N38 | C23 | 175.0° | 177.4° |
| C48 | C47 | N38 | C37 | 155.1° | 107.3° |
| C48 | C47 | C23 | C22 | 0.9° | 6.7° |
| C48 | C47 | C23 | O24 | 179.8° | 173.5° |
| C39 | C40 | C42 | H21 | 123.5° | 119.7° |
| C40 | C39 | N38 | H19 | 120.2° | 118.4° |
| C40 | C39 | N38 | H20 | 120.2° | 122.4° |
| C39 | C40 | C42 | C43 | 147.4° | 137.6° |
| C40 | C39 | N38 | C47 | 79.7° | 145.5° |
| C40 | C39 | N38 | C37 | 90.9° | 97.3° |
| C40 | C39 | H19 | H20 | 119.5° | 118.5° |
| C39 | C40 | C42 | H36 | 28.5° | 19.3° |
| C39 | C40 | C42 | H37 | 93.7° | 103.7° |
| C39 | C40 | C45 | H40 | 18.1° | 9.6° |
| C42 | C40 | C39 | N38 | 71.8° | 46.7° |
| C40 | C42 | C43 | H36 | 118.9° | 118.6° |
| C40 | C42 | C43 | H37 | 118.9° | 118.9° |
| C42 | C40 | C39 | H19 | 48.4° | 166.1° |
| C42 | C40 | C39 | H20 | 168.1° | 75.3° |
| C40 | C42 | H36 | H37 | 123.2° | 123.1° |
| C40 | C42 | C43 | H38 | 87.3° | 140.7° |
| C40 | C42 | C43 | H39 | 151.6° | 98.3° |
| C42 | C40 | C45 | H40 | 102.4° | 112.4° |
| C39 | N38 | C47 | C37 | 170.1° | 119.1° |
| C39 | N38 | C47 | C23 | 170.0° | 170.8° |
| C39 | N38 | C37 | C26 | 114.4° | 152.7° |
| C39 | N38 | C37 | H17 | 124.5° | 31.3° |
| C39 | N38 | C37 | H18 | 6.7° | 87.2° |
| N38 | C39 | H19 | H20 | 119.4° | 118.7° |
| N38 | C39 | C40 | H21 | 51.8° | 166.4° |
| C43 | C42 | C40 | H21 | 89.1° | 102.8° |
| C43 | C42 | H36 | H37 | 123.1° | 122.5° |
| C42 | C43 | H38 | H39 | 121.7° | 121.3° |
| C21 | C22 | C23 | C47 | 0.1° | 2.6° |
| C21 | C22 | C23 | H29 | 180.0° | 179.9° |
| C21 | C22 | C23 | O24 | 179.1° | 177.6° |
| N38 | C47 | C23 | C22 | 176.2° | 175.8° |
| N38 | C47 | C23 | O24 | 4.9° | 4.0° |
| C47 | N38 | C37 | C26 | 75.1° | 89.5° |
| C47 | N38 | C37 | H17 | 46.0° | 149.1° |
| C47 | N38 | C37 | H18 | 163.8° | 30.6° |
| C47 | N38 | C39 | H19 | 160.0° | 27.1° |
| C47 | N38 | C39 | H20 | 40.4° | 92.1° |
| N38 | C47 | C48 | H41 | 2.9° | 7.4° |
| C23 | C47 | N38 | C37 | 19.9° | 70.1° |
| C47 | C23 | C22 | O24 | 179.0° | 179.8° |
| C47 | C23 | O24 | C25 | 46.8° | 70.3° |
| C47 | C23 | C22 | H29 | 179.9° | 177.3° |
| C23 | C47 | C48 | H41 | 178.1° | 170.0° |
| N38 | C37 | C26 | C27 | 70.9° | 44.2° |
| N38 | C37 | C26 | H17 | 121.1° | 120.7° |
| N38 | C37 | C26 | H18 | 121.1° | 119.0° |
| N38 | C37 | C26 | C25 | 48.0° | 73.7° |
| N38 | C37 | C26 | C36 | 167.4° | 169.9° |
| N38 | C37 | H17 | H18 | 116.5° | 117.3° |
| C37 | N38 | C39 | H19 | 29.3° | 144.3° |
| C37 | N38 | C39 | H20 | 148.9° | 25.0° |
| C22 | C23 | O24 | C25 | 132.1° | 109.9° |
| C23 | C22 | C21 | H11 | 179.8° | 179.8° |
| C23 | O24 | C25 | C26 | 87.1° | 88.6° |
| O24 | C23 | C22 | H29 | 0.9° | 2.5° |
| C23 | O24 | C25 | H30 | 152.7° | 151.8° |
| C23 | O24 | C25 | H31 | 33.0° | 31.0° |
| C28 | C27 | C26 | H12 | 120.4° | 121.7° |
| C28 | C27 | C26 | H13 | 120.4° | 120.6° |
| C28 | C27 | C26 | C37 | 78.1° | 96.9° |
| C27 | C28 | C29 | H32 | 119.9° | 120.4° |
| C27 | C28 | C29 | H33 | 119.9° | 119.9° |
| C28 | C27 | C26 | C25 | 161.2° | 144.6° |
| C28 | C27 | C26 | C36 | 41.2° | 26.3° |
| C27 | C28 | C29 | C30 | 52.7° | 60.9° |
| C28 | C27 | H12 | H13 | 118.8° | 117.9° |
| C27 | C28 | H32 | H33 | 120.4° | 120.6° |
| C27 | C28 | C29 | H34 | 173.0° | 58.7° |
| C27 | C28 | C29 | H35 | 67.5° | 179.9° |
| C27 | C26 | C37 | C25 | 118.8° | 117.9° |
| C27 | C26 | C37 | C36 | 121.8° | 125.6° |
| C26 | C27 | C28 | C29 | 64.1° | 60.6° |
| C27 | C26 | C25 | C36 | 121.9° | 122.1° |
| C27 | C26 | C25 | O24 | 151.3° | 51.4° |
| C27 | C26 | C36 | C30 | 9.4° | 5.3° |
| C27 | C26 | C36 | C35 | 170.7° | 175.5° |
| C26 | C27 | H12 | H13 | 118.9° | 118.2° |
| C27 | C26 | C37 | H17 | 168.0° | 76.5° |
| C27 | C26 | C37 | H18 | 50.3° | 163.2° |
| C27 | C26 | C25 | H30 | 88.5° | 68.3° |
| C27 | C26 | C25 | H31 | 31.2° | 170.8° |
| C26 | C27 | C28 | H32 | 55.7° | 59.2° |
| C26 | C27 | C28 | H33 | 176.0° | 179.7° |
| C37 | C26 | C25 | C36 | 118.8° | 117.6° |
| C37 | C26 | C25 | O24 | 32.1° | 68.9° |
| C37 | C26 | C36 | C30 | 110.3° | 129.7° |
| C37 | C26 | C36 | C35 | 69.6° | 51.1° |
| C37 | C26 | C27 | H12 | 161.5° | 24.8° |
| C37 | C26 | C27 | H13 | 42.3° | 142.5° |
| C26 | C37 | H17 | H18 | 116.5° | 120.2° |
| C37 | C26 | C25 | H30 | 152.2° | 171.5° |
| C37 | C26 | C25 | H31 | 88.1° | 50.6° |
| C28 | C29 | C30 | H34 | 120.3° | 119.5° |
| C28 | C29 | C30 | H35 | 120.2° | 119.2° |
| C28 | C29 | C30 | C36 | 22.6° | 30.9° |
| C28 | C29 | C30 | C31 | 157.6° | 148.5° |
| C29 | C28 | C27 | H12 | 56.3° | 177.6° |
| C29 | C28 | C27 | H13 | 175.5° | 60.1° |
| C29 | C28 | H32 | H33 | 120.4° | 119.6° |
| C28 | C29 | H34 | H35 | 119.2° | 120.8° |
| C26 | C25 | O24 | H30 | 120.2° | 119.6° |
| C26 | C25 | O24 | H31 | 120.2° | 119.5° |
| C25 | C26 | C36 | C30 | 128.9° | 113.1° |
| C25 | C26 | C36 | C35 | 51.2° | 66.1° |
| C25 | C26 | C27 | H12 | 40.8° | 93.7° |
| C25 | C26 | C27 | H13 | 78.4° | 24.0° |
| C25 | C26 | C37 | H17 | 73.1° | 165.5° |
| C25 | C26 | C37 | H18 | 169.1° | 45.3° |
| C26 | C25 | H30 | H31 | 119.5° | 120.8° |
| O24 | C25 | C26 | C36 | 86.7° | 173.5° |
| O24 | C25 | H30 | H31 | 119.5° | 120.7° |
| C26 | C36 | C30 | C29 | 0.2° | 2.4° |
| C26 | C36 | C30 | C35 | 179.9° | 179.2° |
| C26 | C36 | C30 | C31 | 180.0° | 178.3° |
| C26 | C36 | C35 | C34 | 179.4° | 178.7° |
| C36 | C26 | C27 | H12 | 79.2° | 148.0° |
| C36 | C26 | C27 | H13 | 161.6° | 94.2° |
| C26 | C36 | C35 | H16 | 0.7° | 1.4° |
| C36 | C26 | C37 | H17 | 46.2° | 49.1° |
| C36 | C26 | C37 | H18 | 71.5° | 71.1° |
| C36 | C26 | C25 | H30 | 33.4° | 53.9° |
| C36 | C26 | C25 | H31 | 153.1° | 67.0° |
| C29 | C30 | C36 | C31 | 179.8° | 179.4° |
| C29 | C30 | C36 | C35 | 179.9° | 178.5° |
| C29 | C30 | C31 | C32 | 179.5° | 179.0° |
| C29 | C30 | C31 | H14 | 0.5° | 0.9° |
| C30 | C29 | C28 | H32 | 67.1° | 59.5° |
| C30 | C29 | C28 | H33 | 172.6° | 179.2° |
| C30 | C29 | H34 | H35 | 119.2° | 121.0° |
| C30 | C36 | C35 | C34 | 0.7° | 0.5° |
| C36 | C30 | C31 | C32 | 0.3° | 0.4° |
| C36 | C30 | C31 | H14 | 179.7° | 179.7° |
| C30 | C36 | C35 | H16 | 179.3° | 179.3° |
| C36 | C30 | C29 | H34 | 142.9° | 88.6° |
| C36 | C30 | C29 | H35 | 97.7° | 150.1° |
| C35 | C36 | C30 | C31 | 0.1° | 0.9° |
| C36 | C35 | C34 | H16 | 180.0° | 179.9° |
| C36 | C35 | C34 | C32 | 0.9° | 0.4° |
| C36 | C35 | C34 | H15 | 179.1° | 179.8° |
| C30 | C31 | C32 | H14 | 180.0° | 179.9° |
| C30 | C31 | C32 | C34 | 0.2° | 0.6° |
| C30 | C31 | C32 | CL33 | 179.7° | 179.5° |
| C31 | C30 | C29 | H34 | 37.3° | 92.0° |
| C31 | C30 | C29 | H35 | 82.1° | 29.3° |
| C35 | C34 | C32 | C31 | 0.4° | 0.9° |
| C35 | C34 | C32 | H15 | 180.0° | 179.8° |
| C35 | C34 | C32 | CL33 | 179.1° | 179.1° |
| C31 | C32 | C34 | CL33 | 179.5° | 179.9° |
| C31 | C32 | C34 | H15 | 179.6° | 179.2° |
| C34 | C32 | C31 | H14 | 179.8° | 179.3° |
| C32 | C34 | C35 | H16 | 179.1° | 179.7° |
| CL33 | C32 | C31 | H14 | 0.3° | 0.6° |
| CL33 | C32 | C34 | H15 | 0.9° | 0.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | C5 | H5 | 162.9° | 132.9° |
| H4 | C3 | C45 | H40 | 64.7° | 98.7° |
| H5 | C5 | C6 | H6 | 179.7° | 178.3° |
| H6 | C6 | C7 | H7 | 78.1° | 35.5° |
| H6 | C6 | C7 | H8 | 162.8° | 154.7° |
| H7 | C7 | C8 | H9 | 170.8° | 3.9° |
| H8 | C7 | C8 | H9 | 70.1° | 115.1° |
| H9 | C8 | C11 | H10 | 75.5° | 66.8° |
| H9 | C8 | C10 | H22 | 61.9° | 58.6° |
| H9 | C8 | C10 | H23 | 58.1° | 61.4° |
| H9 | C8 | C10 | H24 | 178.1° | 178.6° |
| H10 | C11 | C13 | H25 | 64.5° | 58.5° |
| H10 | C11 | C13 | H26 | 175.5° | 61.5° |
| H10 | C11 | C13 | H27 | 55.4° | 178.5° |
| H11 | C21 | C22 | H29 | 0.2° | 0.1° |
| H12 | C27 | C28 | H32 | 176.1° | 62.6° |
| H12 | C27 | C28 | H33 | 63.6° | 57.9° |
| H13 | C27 | C28 | H32 | 64.6° | 179.9° |
| H13 | C27 | C28 | H33 | 55.6° | 59.6° |
| H15 | C34 | C35 | H16 | 0.9° | 0.1° |
| H19 | C39 | C40 | H21 | 172.0° | 74.3° |
| H20 | C39 | C40 | H21 | 68.4° | 44.3° |
| H21 | C40 | C42 | H36 | 152.0° | 139.0° |
| H21 | C40 | C42 | H37 | 29.8° | 16.0° |
| H21 | C40 | C45 | H40 | 140.1° | 130.5° |
| H22 | C10 | H23 | H24 | 120.0° | 120.0° |
| H25 | C13 | H26 | H27 | 120.0° | 120.0° |
| H32 | C28 | C29 | H34 | 53.1° | 179.1° |
| H32 | C28 | C29 | H35 | 172.6° | 59.7° |
| H33 | C28 | C29 | H34 | 67.2° | 61.3° |
| H33 | C28 | C29 | H35 | 52.3° | 59.9° |
| H36 | C42 | C43 | H38 | 153.8° | 22.1° |
| H36 | C42 | C43 | H39 | 32.6° | 143.1° |
| H37 | C42 | C43 | H38 | 31.7° | 100.5° |
| H37 | C42 | C43 | H39 | 89.5° | 20.6° |
