A1L68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.43Å | 1.46Å | |
| C4 | C11 | sing | 1.52Å | 1.52Å | |
| C4 | C2 | sing | 1.52Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.55Å | 1.55Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | sing | 1.52Å | 1.55Å | |
| C2 | C42 | sing | 1.52Å | 1.56Å | |
| C2 | C3 | sing | 1.55Å | 1.54Å | |
| C13 | C42 | sing | 1.53Å | 1.56Å | |
| C13 | C15 | sing | 1.52Å | 1.57Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| O7 | C16 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.52Å | 1.53Å | |
| C15 | C38 | sing | 1.52Å | 1.56Å | |
| C16 | C17 | sing | 1.47Å | 1.46Å | |
| C41 | C40 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | doub | 1.34Å | 1.34Å | |
| C37 | C36 | sing | 1.54Å | 1.56Å | |
| C40 | C38 | sing | 1.52Å | 1.53Å | |
| C38 | C36 | sing | 1.53Å | 1.59Å | |
| C38 | C39 | sing | 1.54Å | 1.54Å | |
| C18 | C36 | sing | 1.50Å | 1.53Å | |
| C18 | C19 | sing | 1.52Å | 1.52Å | |
| C20 | C19 | sing | 1.52Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| O8 | C23 | doub | 1.21Å | 1.23Å | |
| C36 | C35 | sing | 1.52Å | 1.55Å | |
| C22 | C21 | sing | 1.54Å | 1.54Å | |
| C23 | C21 | sing | 1.50Å | 1.53Å | |
| C23 | S1 | sing | 1.71Å | 1.76Å | |
| C19 | C32 | sing | 1.53Å | 1.54Å | |
| C21 | C30 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.52Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.10Å | |
| C11 | H10 | sing | 1.10Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.11Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.10Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.10Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C33 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.10Å | 1.10Å | |
| C35 | H33 | sing | 1.11Å | 1.10Å | |
| C35 | H34 | sing | 1.08Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C41 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.08Å | 1.10Å | |
| C42 | H45 | sing | 1.10Å | 1.10Å | |
| S1 | H46 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C11 | 110.9° | 109.8° |
| O1 | C4 | C2 | 110.6° | 109.7° |
| O1 | C4 | H7 | 108.1° | 107.8° |
| C4 | O1 | H8 | 109.5° | 114.0° |
| C11 | C4 | C2 | 112.5° | 112.5° |
| C4 | C11 | C12 | 115.2° | 109.6° |
| C11 | C4 | H7 | 107.3° | 108.5° |
| C4 | C11 | H9 | 108.0° | 111.2° |
| C4 | C11 | H10 | 108.0° | 108.6° |
| C4 | C2 | C1 | 113.0° | 109.5° |
| C4 | C2 | C42 | 107.8° | 113.4° |
| C4 | C2 | C3 | 109.6° | 106.9° |
| C2 | C4 | H7 | 107.2° | 108.4° |
| C11 | C12 | C13 | 118.1° | 109.9° |
| C12 | C11 | H9 | 108.0° | 111.5° |
| C12 | C11 | H10 | 108.0° | 108.0° |
| C11 | C12 | H11 | 107.3° | 108.8° |
| C11 | C12 | H12 | 107.3° | 107.2° |
| C14 | C13 | C12 | 85.3° | 108.5° |
| C14 | C13 | C42 | 108.8° | 109.6° |
| C14 | C13 | C15 | 96.2° | 104.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C1 | C2 | C42 | 106.0° | 111.9° |
| C1 | C2 | C3 | 106.6° | 104.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C12 | C13 | C42 | 110.5° | 109.6° |
| C12 | C13 | C15 | 136.2° | 112.9° |
| C13 | C12 | H11 | 107.2° | 111.2° |
| C13 | C12 | H12 | 107.3° | 110.5° |
| C42 | C2 | C3 | 113.9° | 109.8° |
| C2 | C42 | C13 | 119.2° | 114.1° |
| C2 | C42 | C41 | 108.2° | 110.3° |
| C2 | C42 | H45 | 105.2° | 108.2° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C42 | C13 | C15 | 110.2° | 111.5° |
| C13 | C42 | C41 | 112.4° | 109.0° |
| C13 | C42 | H45 | 105.2° | 107.6° |
| C13 | C15 | C16 | 115.1° | 112.4° |
| C13 | C15 | C38 | 119.8° | 116.2° |
| C13 | C15 | H16 | 104.1° | 105.9° |
| C42 | C41 | C40 | 112.0° | 109.7° |
| C42 | C41 | H43 | 108.8° | 111.7° |
| C42 | C41 | H44 | 108.8° | 110.3° |
| C41 | C42 | H45 | 105.5° | 107.5° |
| O7 | C16 | C15 | 123.9° | 123.9° |
| O7 | C16 | C17 | 119.2° | 120.1° |
| C16 | C15 | C38 | 107.4° | 106.6° |
| C15 | C16 | C17 | 116.8° | 116.0° |
| C16 | C15 | H16 | 104.5° | 106.5° |
| C15 | C38 | C40 | 108.7° | 111.3° |
| C15 | C38 | C36 | 108.6° | 109.8° |
| C15 | C38 | C39 | 110.6° | 108.8° |
| C38 | C15 | H16 | 104.1° | 108.8° |
| C16 | C17 | C18 | 124.1° | 121.1° |
| C16 | C17 | H17 | 118.0° | 119.5° |
| C41 | C40 | C38 | 111.8° | 110.2° |
| C41 | C40 | H41 | 108.9° | 107.5° |
| C41 | C40 | H42 | 108.8° | 108.6° |
| C40 | C41 | H43 | 108.8° | 105.5° |
| C40 | C41 | H44 | 108.8° | 110.4° |
| C17 | C18 | C36 | 121.3° | 122.7° |
| C17 | C18 | C19 | 119.5° | 116.1° |
| C18 | C17 | H17 | 118.0° | 119.4° |
| C37 | C36 | C38 | 111.1° | 107.2° |
| C37 | C36 | C18 | 107.2° | 107.3° |
| C37 | C36 | C35 | 106.7° | 107.0° |
| C36 | C37 | H35 | 109.5° | 109.5° |
| C36 | C37 | H36 | 109.5° | 109.5° |
| C36 | C37 | H37 | 109.5° | 109.5° |
| C40 | C38 | C36 | 109.2° | 110.9° |
| C40 | C38 | C39 | 107.9° | 109.1° |
| C38 | C40 | H41 | 108.9° | 111.9° |
| C38 | C40 | H42 | 108.9° | 109.8° |
| C36 | C38 | C39 | 111.7° | 106.8° |
| C38 | C36 | C18 | 110.9° | 111.5° |
| C38 | C36 | C35 | 110.3° | 110.5° |
| C38 | C39 | H38 | 109.5° | 109.5° |
| C38 | C39 | H39 | 109.5° | 109.5° |
| C38 | C39 | H40 | 109.4° | 109.5° |
| C36 | C18 | C19 | 119.2° | 121.1° |
| C18 | C36 | C35 | 110.7° | 112.9° |
| C18 | C19 | C20 | 113.0° | 109.9° |
| C18 | C19 | C32 | 110.7° | 109.1° |
| C18 | C19 | H18 | 107.0° | 108.2° |
| C19 | C20 | C21 | 115.2° | 111.5° |
| C20 | C19 | C32 | 112.0° | 111.1° |
| C20 | C19 | H18 | 106.8° | 109.6° |
| C19 | C20 | H19 | 108.0° | 110.3° |
| C19 | C20 | H20 | 108.1° | 109.6° |
| C20 | C21 | C22 | 108.6° | 108.6° |
| C20 | C21 | C23 | 112.7° | 110.5° |
| C20 | C21 | C30 | 108.9° | 109.9° |
| C21 | C20 | H19 | 108.0° | 107.8° |
| C21 | C20 | H20 | 108.0° | 109.0° |
| O8 | C23 | C21 | 121.7° | 120.0° |
| O8 | C23 | S1 | 118.1° | 120.0° |
| C36 | C35 | C34 | 113.9° | 112.4° |
| C36 | C35 | H33 | 108.3° | 107.9° |
| C36 | C35 | H34 | 108.4° | 113.4° |
| C22 | C21 | C23 | 104.1° | 108.7° |
| C22 | C21 | C30 | 106.7° | 108.7° |
| C21 | C22 | H21 | 109.5° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H23 | 109.5° | 109.5° |
| C21 | C23 | S1 | 120.1° | 120.0° |
| C23 | C21 | C30 | 115.3° | 110.5° |
| C23 | S1 | H46 | 102.0° | 100.0° |
| C19 | C32 | C34 | 108.0° | 109.3° |
| C19 | C32 | C31 | 109.1° | 110.5° |
| C19 | C32 | C33 | 110.6° | 109.0° |
| C32 | C19 | H18 | 106.8° | 108.8° |
| C21 | C30 | C31 | 113.1° | 111.1° |
| C21 | C30 | H24 | 108.6° | 109.4° |
| C21 | C30 | H25 | 108.5° | 109.1° |
| C35 | C34 | C32 | 109.9° | 110.8° |
| C35 | C34 | H31 | 109.4° | 109.9° |
| C35 | C34 | H32 | 109.4° | 108.9° |
| C34 | C35 | H33 | 108.4° | 107.2° |
| C34 | C35 | H34 | 108.4° | 109.5° |
| C34 | C32 | C31 | 112.0° | 110.4° |
| C34 | C32 | C33 | 109.2° | 109.8° |
| C32 | C34 | H31 | 109.4° | 109.9° |
| C32 | C34 | H32 | 109.3° | 109.0° |
| C31 | C32 | C33 | 108.0° | 107.8° |
| C32 | C31 | C30 | 113.6° | 111.3° |
| C32 | C31 | H26 | 108.4° | 108.5° |
| C32 | C31 | H27 | 108.4° | 109.5° |
| C32 | C33 | H28 | 109.5° | 109.5° |
| C32 | C33 | H29 | 109.5° | 109.5° |
| C32 | C33 | H30 | 109.5° | 109.5° |
| C31 | C30 | H24 | 108.6° | 109.6° |
| C31 | C30 | H25 | 108.6° | 109.3° |
| C30 | C31 | H26 | 108.4° | 109.1° |
| C30 | C31 | H27 | 108.4° | 110.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 107.8° |
| H11 | C12 | H12 | 109.5° | 109.3° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 108.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H24 | C30 | H25 | 109.4° | 108.3° |
| H26 | C31 | H27 | 109.5° | 108.0° |
| H28 | C33 | H29 | 109.4° | 109.5° |
| H28 | C33 | H30 | 109.5° | 109.5° |
| H29 | C33 | H30 | 109.5° | 109.4° |
| H31 | C34 | H32 | 109.5° | 108.3° |
| H33 | C35 | H34 | 109.5° | 106.1° |
| H35 | C37 | H36 | 109.5° | 109.5° |
| H35 | C37 | H37 | 109.5° | 109.5° |
| H36 | C37 | H37 | 109.5° | 109.5° |
| H38 | C39 | H39 | 109.5° | 109.5° |
| H38 | C39 | H40 | 109.5° | 109.5° |
| H39 | C39 | H40 | 109.5° | 109.4° |
| H41 | C40 | H42 | 109.5° | 108.7° |
| H43 | C41 | H44 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C11 | C2 | 124.4° | 122.5° |
| O1 | C4 | C11 | H7 | 117.9° | 117.5° |
| O1 | C4 | C2 | H7 | 117.7° | 117.4° |
| O1 | C4 | C11 | C12 | 157.7° | 67.0° |
| O1 | C4 | C2 | C1 | 56.4° | 159.3° |
| O1 | C4 | C2 | C42 | 173.2° | 74.9° |
| O1 | C4 | C2 | C3 | 62.4° | 46.2° |
| O1 | C4 | C11 | H9 | 81.5° | 169.3° |
| O1 | C4 | C11 | H10 | 36.9° | 50.8° |
| C11 | C4 | C2 | H7 | 117.7° | 120.0° |
| C4 | C11 | C12 | H9 | 120.8° | 123.5° |
| C4 | C11 | C12 | H10 | 120.8° | 118.2° |
| C11 | C4 | C2 | C1 | 179.0° | 78.2° |
| C4 | C11 | C12 | C13 | 20.8° | 62.3° |
| C11 | C4 | C2 | C42 | 62.2° | 47.6° |
| C11 | C4 | C2 | C3 | 62.2° | 168.8° |
| C11 | C4 | O1 | H8 | 180.0° | 59.9° |
| C4 | C11 | H9 | H10 | 117.4° | 119.0° |
| C4 | C11 | C12 | H11 | 142.0° | 175.7° |
| C4 | C11 | C12 | H12 | 100.4° | 57.7° |
| C2 | C4 | C11 | C12 | 33.3° | 55.5° |
| C4 | C2 | C1 | C42 | 117.8° | 126.6° |
| C4 | C2 | C1 | C3 | 120.5° | 114.4° |
| C4 | C2 | C42 | C3 | 121.9° | 119.5° |
| C4 | C2 | C42 | C13 | 40.3° | 46.1° |
| C4 | C2 | C42 | C41 | 170.3° | 76.9° |
| C4 | C2 | C1 | H1 | 180.0° | 178.3° |
| C4 | C2 | C1 | H2 | 60.0° | 61.7° |
| C4 | C2 | C1 | H3 | 60.0° | 58.3° |
| C4 | C2 | C3 | H4 | 180.0° | 176.2° |
| C4 | C2 | C3 | H5 | 60.0° | 63.8° |
| C4 | C2 | C3 | H6 | 60.0° | 56.2° |
| C2 | C4 | O1 | H8 | 54.5° | 175.9° |
| C2 | C4 | C11 | H9 | 154.1° | 68.2° |
| C2 | C4 | C11 | H10 | 87.5° | 173.3° |
| C4 | C2 | C42 | H45 | 77.2° | 165.8° |
| C11 | C12 | C13 | C14 | 67.1° | 59.7° |
| C11 | C12 | C13 | H11 | 121.2° | 120.5° |
| C11 | C12 | C13 | H12 | 121.2° | 118.0° |
| C11 | C12 | C13 | C42 | 41.2° | 60.0° |
| C11 | C12 | C13 | C15 | 161.2° | 175.0° |
| C12 | C11 | C4 | H7 | 84.4° | 175.5° |
| C12 | C11 | H9 | H10 | 117.4° | 118.4° |
| C11 | C12 | H11 | H12 | 116.1° | 116.7° |
| C14 | C13 | C12 | C42 | 108.4° | 119.7° |
| C14 | C13 | C12 | C15 | 94.0° | 115.4° |
| C14 | C13 | C42 | C2 | 82.7° | 66.8° |
| C14 | C13 | C42 | C15 | 104.3° | 115.3° |
| C14 | C13 | C42 | C41 | 149.1° | 169.4° |
| C14 | C13 | C15 | C16 | 75.9° | 70.8° |
| C14 | C13 | C15 | C38 | 153.6° | 166.0° |
| C14 | C13 | C12 | H11 | 54.1° | 60.8° |
| C14 | C13 | C12 | H12 | 171.7° | 177.7° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C14 | C13 | C15 | H16 | 37.8° | 45.1° |
| C14 | C13 | C42 | H45 | 34.8° | 53.2° |
| C1 | C2 | C42 | C3 | 116.9° | 116.0° |
| C1 | C2 | C42 | C13 | 161.6° | 78.4° |
| C1 | C2 | C42 | C41 | 68.4° | 158.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 57.3° | 60.0° |
| C1 | C2 | C3 | H5 | 177.3° | 180.0° |
| C1 | C2 | C3 | H6 | 62.7° | 60.0° |
| C1 | C2 | C4 | H7 | 61.3° | 41.9° |
| C1 | C2 | C42 | H45 | 44.0° | 41.3° |
| C12 | C13 | C42 | C2 | 9.3° | 52.2° |
| C12 | C13 | C42 | C15 | 163.7° | 125.8° |
| C12 | C13 | C42 | C41 | 118.8° | 71.6° |
| C12 | C13 | C15 | C16 | 13.8° | 46.9° |
| C12 | C13 | C15 | C38 | 116.7° | 76.3° |
| C13 | C12 | C11 | H9 | 100.0° | 61.2° |
| C13 | C12 | C11 | H10 | 141.6° | 179.5° |
| C13 | C12 | H11 | H12 | 116.1° | 122.2° |
| C12 | C13 | C14 | H13 | 180.0° | 71.6° |
| C12 | C13 | C14 | H14 | 60.0° | 168.3° |
| C12 | C13 | C14 | H15 | 60.0° | 48.3° |
| C12 | C13 | C15 | H16 | 127.5° | 162.9° |
| C12 | C13 | C42 | H45 | 126.8° | 172.2° |
| C2 | C42 | C13 | C41 | 128.1° | 123.8° |
| C2 | C42 | C13 | H45 | 117.5° | 120.0° |
| C2 | C42 | C13 | C15 | 173.0° | 177.9° |
| C2 | C42 | C41 | H45 | 112.2° | 117.8° |
| C2 | C42 | C41 | C40 | 168.6° | 171.4° |
| C42 | C2 | C1 | H1 | 62.2° | 51.7° |
| C42 | C2 | C1 | H2 | 177.8° | 171.7° |
| C42 | C2 | C1 | H3 | 57.8° | 68.3° |
| C42 | C2 | C3 | H4 | 59.2° | 60.4° |
| C42 | C2 | C3 | H5 | 60.8° | 59.6° |
| C42 | C2 | C3 | H6 | 179.2° | 179.6° |
| C42 | C2 | C4 | H7 | 55.5° | 167.6° |
| C2 | C42 | C41 | H43 | 71.0° | 54.8° |
| C2 | C42 | C41 | H44 | 48.2° | 66.8° |
| C3 | C2 | C42 | C13 | 81.6° | 165.6° |
| C3 | C2 | C42 | C41 | 48.5° | 42.6° |
| C3 | C2 | C1 | H1 | 59.5° | 67.4° |
| C3 | C2 | C1 | H2 | 60.5° | 52.7° |
| C3 | C2 | C1 | H3 | 179.5° | 172.7° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 180.0° | 71.2° |
| C3 | C2 | C42 | H45 | 160.9° | 74.7° |
| C13 | C42 | C41 | H45 | 114.1° | 116.3° |
| C42 | C13 | C15 | C16 | 171.4° | 170.8° |
| C42 | C13 | C15 | C38 | 40.9° | 47.7° |
| C13 | C42 | C41 | C40 | 57.7° | 62.6° |
| C42 | C13 | C12 | H11 | 162.5° | 179.5° |
| C42 | C13 | C12 | H12 | 80.0° | 58.0° |
| C42 | C13 | C14 | H13 | 69.9° | 168.6° |
| C42 | C13 | C14 | H14 | 50.1° | 48.6° |
| C42 | C13 | C14 | H15 | 170.1° | 71.4° |
| C42 | C13 | C15 | H16 | 74.8° | 73.2° |
| C13 | C42 | C41 | H43 | 62.7° | 179.3° |
| C13 | C42 | C41 | H44 | 178.1° | 59.1° |
| C15 | C13 | C42 | C41 | 44.9° | 54.2° |
| C13 | C15 | C16 | O7 | 1.0° | 4.6° |
| C13 | C15 | C16 | C38 | 136.3° | 128.4° |
| C13 | C15 | C16 | H16 | 113.5° | 115.6° |
| C13 | C15 | C38 | H16 | 115.7° | 119.3° |
| C13 | C15 | C16 | C17 | 178.4° | 176.1° |
| C13 | C15 | C38 | C40 | 44.9° | 46.8° |
| C13 | C15 | C38 | C36 | 163.7° | 170.0° |
| C13 | C15 | C38 | C39 | 73.4° | 73.5° |
| C15 | C13 | C12 | H11 | 39.9° | 54.6° |
| C15 | C13 | C12 | H12 | 77.6° | 66.9° |
| C15 | C13 | C14 | H13 | 43.9° | 49.1° |
| C15 | C13 | C14 | H14 | 163.9° | 71.0° |
| C15 | C13 | C14 | H15 | 76.1° | 169.0° |
| C15 | C13 | C42 | H45 | 69.5° | 62.0° |
| C42 | C41 | C40 | H43 | 120.4° | 120.5° |
| C42 | C41 | C40 | H44 | 120.4° | 121.7° |
| C42 | C41 | C40 | C38 | 62.8° | 62.6° |
| C42 | C41 | C40 | H41 | 176.9° | 59.6° |
| C42 | C41 | C40 | H42 | 57.6° | 177.1° |
| C42 | C41 | H43 | H44 | 118.8° | 122.2° |
| O7 | C16 | C15 | C17 | 177.5° | 179.3° |
| O7 | C16 | C15 | C38 | 135.3° | 133.0° |
| O7 | C16 | C17 | C18 | 169.0° | 163.3° |
| O7 | C16 | C15 | H16 | 114.5° | 111.0° |
| O7 | C16 | C17 | H17 | 10.9° | 16.5° |
| C16 | C15 | C38 | H16 | 110.4° | 114.5° |
| C15 | C16 | C17 | C18 | 8.6° | 17.4° |
| C16 | C15 | C38 | C40 | 178.8° | 172.9° |
| C16 | C15 | C38 | C36 | 62.5° | 63.9° |
| C16 | C15 | C38 | C39 | 60.4° | 52.7° |
| C15 | C16 | C17 | H17 | 171.4° | 162.8° |
| C38 | C15 | C16 | C17 | 42.2° | 47.7° |
| C15 | C38 | C40 | C41 | 53.3° | 53.0° |
| C15 | C38 | C36 | C37 | 68.0° | 67.2° |
| C15 | C38 | C40 | C36 | 118.3° | 122.5° |
| C15 | C38 | C40 | C39 | 120.0° | 120.1° |
| C15 | C38 | C36 | C39 | 122.3° | 117.8° |
| C15 | C38 | C36 | C18 | 51.1° | 50.0° |
| C15 | C38 | C36 | C35 | 174.0° | 176.5° |
| C15 | C38 | C39 | H38 | 180.0° | 66.6° |
| C15 | C38 | C39 | H39 | 60.0° | 173.4° |
| C15 | C38 | C39 | H40 | 60.0° | 53.5° |
| C15 | C38 | C40 | H41 | 173.6° | 66.6° |
| C15 | C38 | C40 | H42 | 67.1° | 172.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | C36 | 4.5° | 1.7° |
| C16 | C17 | C18 | C19 | 176.3° | 177.9° |
| C17 | C16 | C15 | H16 | 68.0° | 68.3° |
| C41 | C40 | C38 | H41 | 120.4° | 119.6° |
| C41 | C40 | C38 | H42 | 120.3° | 119.6° |
| C41 | C40 | C38 | C36 | 171.6° | 175.5° |
| C41 | C40 | C38 | C39 | 66.8° | 67.1° |
| C41 | C40 | H41 | H42 | 118.9° | 117.4° |
| C40 | C41 | H43 | H44 | 118.8° | 118.6° |
| C40 | C41 | C42 | H45 | 56.4° | 53.7° |
| C17 | C18 | C36 | C37 | 103.6° | 98.7° |
| C17 | C18 | C36 | C38 | 17.8° | 18.4° |
| C17 | C18 | C36 | C19 | 179.2° | 179.6° |
| C17 | C18 | C19 | C20 | 101.3° | 101.7° |
| C17 | C18 | C36 | C35 | 140.4° | 143.5° |
| C17 | C18 | C19 | C32 | 132.1° | 136.3° |
| C17 | C18 | C19 | H18 | 16.0° | 18.0° |
| C37 | C36 | C38 | C40 | 50.4° | 56.2° |
| C37 | C36 | C38 | C18 | 119.1° | 117.2° |
| C37 | C36 | C38 | C35 | 118.0° | 116.3° |
| C37 | C36 | C38 | C39 | 169.7° | 175.0° |
| C37 | C36 | C18 | C35 | 116.0° | 117.7° |
| C37 | C36 | C18 | C19 | 77.2° | 81.6° |
| C37 | C36 | C35 | C34 | 73.0° | 77.2° |
| C37 | C36 | C35 | H33 | 166.3° | 40.8° |
| C37 | C36 | C35 | H34 | 47.6° | 158.0° |
| C36 | C37 | H35 | H36 | 120.0° | 120.0° |
| C36 | C37 | H35 | H37 | 120.0° | 120.0° |
| C36 | C37 | H36 | H37 | 120.0° | 120.0° |
| C40 | C38 | C36 | C39 | 119.3° | 118.8° |
| C40 | C38 | C36 | C18 | 169.5° | 173.4° |
| C40 | C38 | C36 | C35 | 67.6° | 60.1° |
| C40 | C38 | C15 | H16 | 70.8° | 72.6° |
| C40 | C38 | C39 | H38 | 61.2° | 55.0° |
| C40 | C38 | C39 | H39 | 178.8° | 65.0° |
| C40 | C38 | C39 | H40 | 58.9° | 175.1° |
| C38 | C40 | H41 | H42 | 118.9° | 121.4° |
| C38 | C40 | C41 | H43 | 57.6° | 177.0° |
| C38 | C40 | C41 | H44 | 176.9° | 59.1° |
| C38 | C36 | C18 | C35 | 122.7° | 125.1° |
| C38 | C36 | C18 | C19 | 161.4° | 161.2° |
| C38 | C36 | C35 | C34 | 166.3° | 166.4° |
| C36 | C38 | C15 | H16 | 47.9° | 50.6° |
| C38 | C36 | C35 | H33 | 45.6° | 75.6° |
| C38 | C36 | C35 | H34 | 73.1° | 41.6° |
| C38 | C36 | C37 | H35 | 180.0° | 173.8° |
| C38 | C36 | C37 | H36 | 60.0° | 53.7° |
| C38 | C36 | C37 | H37 | 60.0° | 66.2° |
| C36 | C38 | C39 | H38 | 58.9° | 175.0° |
| C36 | C38 | C39 | H39 | 61.1° | 55.0° |
| C36 | C38 | C39 | H40 | 178.9° | 64.9° |
| C36 | C38 | C40 | H41 | 68.1° | 56.0° |
| C36 | C38 | C40 | H42 | 51.3° | 64.8° |
| C39 | C38 | C36 | C18 | 71.2° | 67.8° |
| C39 | C38 | C36 | C35 | 51.7° | 58.7° |
| C39 | C38 | C15 | H16 | 170.9° | 167.2° |
| C38 | C39 | H38 | H39 | 120.0° | 120.0° |
| C38 | C39 | H38 | H40 | 120.0° | 120.0° |
| C38 | C39 | H39 | H40 | 120.0° | 120.0° |
| C39 | C38 | C40 | H41 | 53.6° | 173.4° |
| C39 | C38 | C40 | H42 | 172.9° | 52.6° |
| C36 | C18 | C19 | C20 | 79.5° | 78.7° |
| C36 | C18 | C19 | C32 | 47.1° | 43.3° |
| C18 | C36 | C35 | C34 | 43.3° | 40.7° |
| C36 | C18 | C17 | H17 | 175.5° | 178.5° |
| C36 | C18 | C19 | H18 | 163.2° | 161.6° |
| C18 | C36 | C35 | H33 | 77.4° | 158.7° |
| C18 | C36 | C35 | H34 | 163.9° | 84.1° |
| C18 | C36 | C37 | H35 | 58.8° | 66.3° |
| C18 | C36 | C37 | H36 | 178.8° | 173.7° |
| C18 | C36 | C37 | H37 | 61.2° | 53.7° |
| C18 | C19 | C20 | C32 | 126.0° | 120.8° |
| C18 | C19 | C20 | H18 | 117.4° | 118.9° |
| C18 | C19 | C20 | C21 | 179.2° | 177.4° |
| C19 | C18 | C36 | C35 | 38.8° | 36.1° |
| C18 | C19 | C32 | H18 | 116.2° | 117.9° |
| C18 | C19 | C32 | C34 | 57.4° | 55.1° |
| C18 | C19 | C32 | C31 | 179.4° | 176.8° |
| C18 | C19 | C32 | C33 | 62.0° | 64.9° |
| C19 | C18 | C17 | H17 | 3.7° | 1.9° |
| C18 | C19 | C20 | H19 | 58.4° | 57.7° |
| C18 | C19 | C20 | H20 | 60.0° | 61.7° |
| C19 | C20 | C21 | H19 | 120.8° | 121.2° |
| C19 | C20 | C21 | H20 | 120.8° | 121.2° |
| C19 | C20 | C21 | C22 | 166.9° | 175.4° |
| C19 | C20 | C21 | C23 | 78.3° | 65.5° |
| C20 | C19 | C32 | H18 | 116.6° | 120.8° |
| C19 | C20 | C21 | C30 | 51.0° | 56.7° |
| C20 | C19 | C32 | C34 | 69.7° | 66.2° |
| C20 | C19 | C32 | C31 | 52.2° | 55.5° |
| C20 | C19 | C32 | C33 | 170.8° | 173.8° |
| C19 | C20 | H19 | H20 | 117.4° | 120.1° |
| C20 | C21 | C23 | O8 | 121.4° | 0.0° |
| C20 | C21 | C22 | C23 | 120.3° | 120.2° |
| C20 | C21 | C22 | C30 | 117.3° | 119.5° |
| C20 | C21 | C23 | C30 | 126.0° | 121.8° |
| C20 | C21 | C23 | S1 | 57.6° | 180.0° |
| C21 | C20 | C19 | C32 | 53.2° | 56.6° |
| C20 | C21 | C30 | C31 | 51.7° | 56.6° |
| C21 | C20 | C19 | H18 | 63.4° | 63.7° |
| C21 | C20 | H19 | H20 | 117.4° | 118.0° |
| C20 | C21 | C22 | H21 | 180.0° | 60.0° |
| C20 | C21 | C22 | H22 | 60.0° | 180.0° |
| C20 | C21 | C22 | H23 | 60.0° | 60.0° |
| C20 | C21 | C30 | H24 | 68.9° | 64.5° |
| C20 | C21 | C30 | H25 | 172.2° | 177.1° |
| O8 | C23 | C21 | C22 | 4.0° | 119.0° |
| O8 | C23 | C21 | S1 | 179.0° | 180.0° |
| O8 | C23 | C21 | C30 | 112.6° | 121.8° |
| O8 | C23 | S1 | H46 | 0.0° | 0.1° |
| C36 | C35 | C34 | H33 | 120.6° | 118.3° |
| C36 | C35 | C34 | H34 | 120.7° | 127.0° |
| C36 | C35 | C34 | C32 | 58.3° | 56.8° |
| C36 | C35 | C34 | H31 | 178.4° | 64.9° |
| C36 | C35 | C34 | H32 | 61.7° | 176.6° |
| C36 | C35 | H33 | H34 | 118.0° | 121.9° |
| C35 | C36 | C37 | H35 | 59.8° | 55.2° |
| C35 | C36 | C37 | H36 | 60.2° | 64.8° |
| C35 | C36 | C37 | H37 | 179.8° | 175.2° |
| C22 | C21 | C23 | C30 | 116.6° | 119.2° |
| C22 | C21 | C23 | S1 | 175.1° | 61.0° |
| C22 | C21 | C30 | C31 | 168.7° | 175.3° |
| C22 | C21 | C20 | H19 | 46.1° | 54.2° |
| C22 | C21 | C20 | H20 | 72.3° | 63.4° |
| C21 | C22 | H21 | H22 | 120.0° | 120.0° |
| C21 | C22 | H21 | H23 | 120.0° | 120.0° |
| C21 | C22 | H22 | H23 | 120.0° | 120.0° |
| C22 | C21 | C30 | H24 | 48.2° | 54.2° |
| C22 | C21 | C30 | H25 | 70.7° | 64.2° |
| C23 | C21 | C30 | C31 | 76.2° | 65.6° |
| C23 | C21 | C20 | H19 | 160.9° | 173.3° |
| C23 | C21 | C20 | H20 | 42.5° | 55.7° |
| C23 | C21 | C22 | H21 | 59.7° | 60.2° |
| C23 | C21 | C22 | H22 | 179.7° | 59.8° |
| C23 | C21 | C22 | H23 | 60.3° | 179.8° |
| C23 | C21 | C30 | H24 | 163.2° | 173.3° |
| C23 | C21 | C30 | H25 | 44.4° | 55.0° |
| C21 | C23 | S1 | H46 | 179.1° | 180.0° |
| S1 | C23 | C21 | C30 | 68.4° | 58.2° |
| C19 | C32 | C34 | C35 | 64.2° | 64.7° |
| C19 | C32 | C34 | C31 | 120.1° | 121.8° |
| C19 | C32 | C34 | C33 | 120.3° | 119.5° |
| C19 | C32 | C31 | C33 | 120.3° | 119.0° |
| C19 | C32 | C31 | C30 | 54.9° | 55.8° |
| C32 | C19 | C20 | H19 | 67.6° | 63.1° |
| C32 | C19 | C20 | H20 | 174.0° | 177.4° |
| C19 | C32 | C31 | H26 | 65.7° | 175.8° |
| C19 | C32 | C31 | H27 | 175.5° | 66.5° |
| C19 | C32 | C33 | H28 | 180.0° | 60.0° |
| C19 | C32 | C33 | H29 | 60.0° | 180.0° |
| C19 | C32 | C33 | H30 | 60.0° | 60.0° |
| C19 | C32 | C34 | H31 | 175.7° | 57.0° |
| C19 | C32 | C34 | H32 | 55.9° | 175.6° |
| C21 | C30 | C31 | C32 | 56.4° | 56.9° |
| C21 | C30 | C31 | H24 | 120.6° | 121.0° |
| C21 | C30 | C31 | H25 | 120.5° | 120.5° |
| C30 | C21 | C20 | H19 | 69.8° | 64.5° |
| C30 | C21 | C20 | H20 | 171.9° | 177.8° |
| C30 | C21 | C22 | H21 | 62.7° | 179.5° |
| C30 | C21 | C22 | H22 | 57.3° | 60.5° |
| C30 | C21 | C22 | H23 | 177.3° | 59.5° |
| C21 | C30 | H24 | H25 | 118.3° | 118.9° |
| C21 | C30 | C31 | H26 | 64.3° | 176.6° |
| C21 | C30 | C31 | H27 | 177.0° | 64.9° |
| C35 | C34 | C32 | H31 | 120.1° | 121.7° |
| C35 | C34 | C32 | H32 | 120.1° | 119.8° |
| C35 | C34 | C32 | C31 | 175.7° | 173.6° |
| C35 | C34 | C32 | C33 | 56.1° | 54.8° |
| C35 | C34 | H31 | H32 | 119.8° | 118.8° |
| C34 | C35 | H33 | H34 | 118.0° | 116.9° |
| C34 | C32 | C31 | C33 | 120.3° | 119.9° |
| C34 | C32 | C31 | C30 | 64.6° | 65.3° |
| C34 | C32 | C19 | H18 | 173.7° | 173.0° |
| C34 | C32 | C31 | H26 | 174.8° | 54.8° |
| C34 | C32 | C31 | H27 | 56.0° | 172.4° |
| C34 | C32 | C33 | H28 | 61.3° | 59.7° |
| C34 | C32 | C33 | H29 | 178.7° | 60.3° |
| C34 | C32 | C33 | H30 | 58.7° | 179.8° |
| C32 | C34 | H31 | H32 | 119.8° | 119.0° |
| C32 | C34 | C35 | H33 | 62.3° | 175.1° |
| C32 | C34 | C35 | H34 | 179.0° | 70.2° |
| C32 | C31 | C30 | H26 | 120.6° | 119.7° |
| C32 | C31 | C30 | H27 | 120.6° | 121.8° |
| C31 | C32 | C19 | H18 | 64.4° | 65.3° |
| C32 | C31 | C30 | H24 | 64.2° | 64.1° |
| C32 | C31 | C30 | H25 | 176.9° | 177.4° |
| C32 | C31 | H26 | H27 | 118.1° | 118.5° |
| C31 | C32 | C33 | H28 | 60.6° | 180.0° |
| C31 | C32 | C33 | H29 | 59.3° | 60.0° |
| C31 | C32 | C33 | H30 | 179.3° | 60.0° |
| C31 | C32 | C34 | H31 | 55.6° | 64.8° |
| C31 | C32 | C34 | H32 | 64.3° | 53.8° |
| C33 | C32 | C31 | C30 | 175.1° | 174.9° |
| C33 | C32 | C19 | H18 | 54.2° | 53.0° |
| C33 | C32 | C31 | H26 | 54.5° | 65.1° |
| C33 | C32 | C31 | H27 | 64.2° | 52.5° |
| C32 | C33 | H28 | H29 | 120.0° | 120.0° |
| C32 | C33 | H28 | H30 | 120.0° | 120.0° |
| C32 | C33 | H29 | H30 | 120.0° | 120.0° |
| C33 | C32 | C34 | H31 | 64.0° | 176.5° |
| C33 | C32 | C34 | H32 | 176.2° | 64.9° |
| C31 | C30 | H24 | H25 | 118.4° | 119.1° |
| C30 | C31 | H26 | H27 | 118.1° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | O1 | H8 | 62.6° | 58.1° |
| H7 | C4 | C11 | H9 | 36.4° | 51.8° |
| H7 | C4 | C11 | H10 | 154.8° | 66.8° |
| H9 | C11 | C12 | H11 | 21.2° | 60.7° |
| H9 | C11 | C12 | H12 | 138.7° | 178.8° |
| H10 | C11 | C12 | H11 | 97.2° | 57.6° |
| H10 | C11 | C12 | H12 | 20.4° | 60.5° |
| H13 | C14 | H14 | H15 | 119.9° | 120.0° |
| H18 | C19 | C20 | H19 | 175.8° | 176.6° |
| H18 | C19 | C20 | H20 | 57.4° | 57.1° |
| H21 | C22 | H22 | H23 | 120.0° | 120.0° |
| H24 | C30 | C31 | H26 | 175.2° | 55.6° |
| H24 | C30 | C31 | H27 | 56.4° | 174.1° |
| H25 | C30 | C31 | H26 | 56.3° | 63.0° |
| H25 | C30 | C31 | H27 | 62.5° | 55.6° |
| H28 | C33 | H29 | H30 | 120.0° | 120.0° |
| H31 | C34 | C35 | H33 | 57.8° | 53.4° |
| H31 | C34 | C35 | H34 | 60.9° | 168.1° |
| H32 | C34 | C35 | H33 | 177.6° | 65.1° |
| H32 | C34 | C35 | H34 | 58.9° | 49.6° |
| H35 | C37 | H36 | H37 | 120.0° | 120.0° |
| H38 | C39 | H39 | H40 | 120.0° | 120.0° |
| H41 | C40 | C41 | H43 | 62.7° | 60.9° |
| H41 | C40 | C41 | H44 | 56.5° | 178.7° |
| H42 | C40 | C41 | H43 | 178.0° | 56.6° |
| H42 | C40 | C41 | H44 | 62.8° | 61.2° |
| H43 | C41 | C42 | H45 | 176.8° | 63.0° |
| H44 | C41 | C42 | H45 | 64.0° | 175.4° |
