A1ATG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C45 | sing | 1.51Å | 1.54Å | |
| C44 | C45 | doub | 1.31Å | 1.54Å | |
| C44 | C43 | sing | 1.51Å | 1.55Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C42 | C41 | sing | 1.51Å | 1.55Å | |
| C41 | C40 | doub | 1.31Å | 1.54Å | |
| C40 | C39 | sing | 1.51Å | 1.55Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.53Å | 1.55Å | |
| C36 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.51Å | 1.56Å | |
| C34 | C33 | doub | 1.33Å | 1.54Å | |
| C33 | C31 | sing | 1.47Å | 1.53Å | |
| O32 | C31 | doub | 1.21Å | 1.22Å | |
| C31 | O30 | sing | 1.35Å | 1.37Å | |
| C26 | O29 | sing | 1.43Å | 1.39Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | C25 | sing | 1.53Å | 1.56Å | |
| C27 | O28 | sing | 1.43Å | 1.40Å | |
| O30 | C18 | sing | 1.45Å | 1.44Å | |
| O24 | C25 | sing | 1.43Å | 1.38Å | |
| O24 | P21 | sing | 1.61Å | 1.71Å | |
| O20 | P21 | sing | 1.61Å | 1.74Å | |
| O20 | C19 | sing | 1.43Å | 1.38Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C18 | C17 | sing | 1.53Å | 1.57Å | |
| O23 | P21 | doub | 1.48Å | 1.48Å | |
| P21 | O22 | sing | 1.61Å | 1.49Å | |
| C17 | O16 | sing | 1.45Å | 1.42Å | |
| O16 | C14 | sing | 1.34Å | 1.38Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | doub | 1.31Å | 1.55Å | |
| C10 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C6 | C5 | doub | 1.33Å | 1.35Å | |
| C5 | C4 | sing | 1.47Å | 1.53Å | |
| C4 | C3 | doub | 1.33Å | 1.56Å | |
| C22 | C21 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | doub | 1.31Å | 1.55Å | |
| C3 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C20 | C1 | sing | 1.51Å | 1.56Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.08Å | 1.08Å | |
| C34 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H39 | sing | 1.09Å | 1.10Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C39 | H41 | sing | 1.09Å | 1.10Å | |
| C39 | H42 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.08Å | 1.08Å | |
| C41 | H44 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C44 | H49 | sing | 1.08Å | 1.08Å | |
| C45 | H50 | sing | 1.08Å | 1.08Å | |
| O22 | H51 | sing | 0.97Å | 0.95Å | |
| O28 | H52 | sing | 0.97Å | 0.95Å | |
| O29 | H53 | sing | 0.97Å | 0.95Å | |
| C15 | H54 | sing | 1.09Å | 1.10Å | |
| C15 | H55 | sing | 1.09Å | 1.10Å | |
| C16 | H56 | sing | 1.09Å | 1.10Å | |
| C16 | H57 | sing | 1.09Å | 1.10Å | |
| C16 | H58 | sing | 1.09Å | 1.10Å | |
| C20 | H59 | sing | 1.08Å | 1.08Å | |
| C21 | H60 | sing | 1.08Å | 1.08Å | |
| C22 | H61 | sing | 1.09Å | 1.10Å | |
| C22 | H62 | sing | 1.09Å | 1.10Å | |
| C23 | H63 | sing | 1.09Å | 1.10Å | |
| C23 | H64 | sing | 1.09Å | 1.10Å | |
| C23 | H65 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C45 | 113.3° | 109.5° |
| C16 | C15 | H54 | 108.5° | 109.4° |
| C16 | C15 | H55 | 108.5° | 109.5° |
| C15 | C16 | H56 | 109.5° | 109.4° |
| C15 | C16 | H57 | 109.5° | 109.5° |
| C15 | C16 | H58 | 109.5° | 109.4° |
| C15 | C45 | C44 | 116.5° | 120.0° |
| C15 | C45 | H50 | 121.7° | 120.0° |
| C45 | C15 | H54 | 108.5° | 109.4° |
| C45 | C15 | H55 | 108.5° | 109.5° |
| C45 | C44 | C43 | 115.0° | 120.0° |
| C45 | C44 | H49 | 122.5° | 120.0° |
| C44 | C45 | H50 | 121.7° | 120.0° |
| C44 | C43 | C42 | 115.5° | 109.5° |
| C44 | C43 | H47 | 107.9° | 109.4° |
| C44 | C43 | H48 | 108.0° | 109.5° |
| C43 | C44 | H49 | 122.5° | 120.0° |
| C43 | C42 | C41 | 115.8° | 109.4° |
| C43 | C42 | H45 | 107.9° | 109.4° |
| C43 | C42 | H46 | 107.9° | 109.5° |
| C42 | C43 | H47 | 108.0° | 109.4° |
| C42 | C43 | H48 | 107.9° | 109.5° |
| C42 | C41 | C40 | 116.7° | 120.0° |
| C42 | C41 | H44 | 121.7° | 120.0° |
| C41 | C42 | H45 | 107.9° | 109.4° |
| C41 | C42 | H46 | 107.9° | 109.5° |
| C41 | C40 | C39 | 116.2° | 120.0° |
| C41 | C40 | H43 | 121.9° | 120.0° |
| C40 | C41 | H44 | 121.7° | 120.0° |
| C40 | C39 | C38 | 115.0° | 109.4° |
| C40 | C39 | H41 | 108.1° | 109.5° |
| C40 | C39 | H42 | 108.1° | 109.5° |
| C39 | C40 | H43 | 121.9° | 120.0° |
| C39 | C38 | C37 | 118.2° | 109.5° |
| C39 | C38 | H39 | 107.2° | 109.5° |
| C39 | C38 | H40 | 107.3° | 109.5° |
| C38 | C39 | H41 | 108.1° | 109.5° |
| C38 | C39 | H42 | 108.1° | 109.5° |
| C38 | C37 | C36 | 113.4° | 109.5° |
| C38 | C37 | H37 | 108.5° | 109.5° |
| C38 | C37 | H38 | 108.5° | 109.5° |
| C37 | C38 | H39 | 107.3° | 109.5° |
| C37 | C38 | H40 | 107.2° | 109.5° |
| C37 | C36 | C35 | 115.9° | 109.5° |
| C37 | C36 | H35 | 107.8° | 109.5° |
| C37 | C36 | H36 | 107.8° | 109.5° |
| C36 | C37 | H37 | 108.5° | 109.5° |
| C36 | C37 | H38 | 108.5° | 109.5° |
| C36 | C35 | C34 | 116.0° | 109.4° |
| C36 | C35 | H33 | 107.8° | 109.5° |
| C36 | C35 | H34 | 107.8° | 109.4° |
| C35 | C36 | H35 | 107.8° | 109.5° |
| C35 | C36 | H36 | 107.9° | 109.5° |
| C35 | C34 | C33 | 116.4° | 120.0° |
| C35 | C34 | H32 | 121.8° | 120.0° |
| C34 | C35 | H33 | 107.8° | 109.5° |
| C34 | C35 | H34 | 107.8° | 109.5° |
| C34 | C33 | C31 | 115.6° | 120.0° |
| C34 | C33 | H31 | 122.2° | 120.0° |
| C33 | C34 | H32 | 121.8° | 120.0° |
| C33 | C31 | O32 | 120.0° | 120.0° |
| C33 | C31 | O30 | 120.1° | 120.0° |
| C31 | C33 | H31 | 122.2° | 120.0° |
| O32 | C31 | O30 | 119.9° | 120.0° |
| C31 | O30 | C18 | 120.3° | 117.0° |
| O29 | C26 | C27 | 106.5° | 109.4° |
| O29 | C26 | C25 | 106.6° | 109.5° |
| O29 | C26 | H28 | 112.0° | 109.5° |
| C26 | O29 | H53 | 109.5° | 114.0° |
| C27 | C26 | C25 | 112.7° | 109.5° |
| C26 | C27 | O28 | 106.7° | 109.5° |
| C27 | C26 | H28 | 109.5° | 109.5° |
| C26 | C27 | H29 | 110.1° | 109.5° |
| C26 | C27 | H30 | 110.2° | 109.5° |
| C26 | C25 | O24 | 111.1° | 109.5° |
| C26 | C25 | H26 | 109.1° | 109.5° |
| C26 | C25 | H27 | 109.1° | 109.5° |
| C25 | C26 | H28 | 109.5° | 109.5° |
| O28 | C27 | H29 | 110.2° | 109.5° |
| O28 | C27 | H30 | 110.2° | 109.5° |
| C27 | O28 | H52 | 109.5° | 114.0° |
| O30 | C18 | C19 | 107.4° | 109.5° |
| O30 | C18 | C17 | 111.2° | 109.4° |
| O30 | C18 | H23 | 110.8° | 109.4° |
| C25 | O24 | P21 | 119.5° | 123.0° |
| O24 | C25 | H26 | 109.0° | 109.5° |
| O24 | C25 | H27 | 109.0° | 109.5° |
| O24 | P21 | O20 | 103.9° | 109.5° |
| O24 | P21 | O23 | 108.4° | 109.5° |
| O24 | P21 | O22 | 106.4° | 109.5° |
| P21 | O20 | C19 | 117.6° | 123.0° |
| O20 | P21 | O23 | 107.2° | 109.5° |
| O20 | P21 | O22 | 105.9° | 109.4° |
| O20 | C19 | C18 | 112.1° | 109.4° |
| O20 | C19 | H24 | 108.8° | 109.4° |
| O20 | C19 | H25 | 108.8° | 109.5° |
| C19 | C18 | C17 | 109.3° | 109.5° |
| C19 | C18 | H23 | 109.0° | 109.4° |
| C18 | C19 | H24 | 108.8° | 109.5° |
| C18 | C19 | H25 | 108.8° | 109.5° |
| C18 | C17 | O16 | 110.7° | 109.4° |
| C18 | C17 | H21 | 109.2° | 109.4° |
| C18 | C17 | H22 | 109.2° | 109.5° |
| C17 | C18 | H23 | 109.0° | 109.5° |
| O23 | P21 | O22 | 123.4° | 109.5° |
| P21 | O22 | H51 | 109.5° | 114.0° |
| C17 | O16 | C14 | 117.7° | 117.0° |
| O16 | C17 | H21 | 109.2° | 109.5° |
| O16 | C17 | H22 | 109.2° | 109.5° |
| O16 | C14 | C13 | 116.7° | 120.0° |
| O16 | C14 | O15 | 118.5° | 120.0° |
| C14 | C13 | C12 | 114.0° | 109.5° |
| C13 | C14 | O15 | 124.7° | 120.0° |
| C14 | C13 | H19 | 108.4° | 109.5° |
| C14 | C13 | H20 | 108.3° | 109.4° |
| C13 | C12 | C11 | 115.1° | 109.5° |
| C13 | C12 | H17 | 108.0° | 109.5° |
| C13 | C12 | H18 | 108.0° | 109.5° |
| C12 | C13 | H19 | 108.3° | 109.5° |
| C12 | C13 | H20 | 108.3° | 109.5° |
| C12 | C11 | C10 | 116.2° | 120.0° |
| C12 | C11 | H16 | 121.9° | 120.0° |
| C11 | C12 | H17 | 108.0° | 109.4° |
| C11 | C12 | H18 | 108.1° | 109.4° |
| C8 | C7 | C6 | 117.2° | 109.5° |
| C7 | C8 | C9 | 117.2° | 109.5° |
| C8 | C7 | H1 | 107.5° | 109.5° |
| C8 | C7 | H2 | 107.5° | 109.5° |
| C7 | C8 | H3 | 107.5° | 109.4° |
| C7 | C8 | H4 | 107.5° | 109.4° |
| C7 | C6 | C5 | 127.3° | 120.0° |
| C6 | C7 | H1 | 107.5° | 109.5° |
| C6 | C7 | H2 | 107.5° | 109.5° |
| C7 | C6 | H10 | 116.4° | 120.0° |
| C11 | C10 | C9 | 116.7° | 120.0° |
| C11 | C10 | H15 | 121.7° | 120.0° |
| C10 | C11 | H16 | 121.9° | 120.0° |
| C10 | C9 | C8 | 116.0° | 109.5° |
| C10 | C9 | H5 | 107.8° | 109.5° |
| C10 | C9 | H6 | 107.8° | 109.5° |
| C9 | C10 | H15 | 121.6° | 120.0° |
| C9 | C8 | H3 | 107.5° | 109.5° |
| C9 | C8 | H4 | 107.5° | 109.5° |
| C8 | C9 | H5 | 107.8° | 109.5° |
| C8 | C9 | H6 | 107.8° | 109.5° |
| C6 | C5 | C4 | 127.2° | 120.0° |
| C6 | C5 | H9 | 116.4° | 120.0° |
| C5 | C6 | H10 | 116.4° | 120.0° |
| C5 | C4 | C3 | 117.9° | 120.0° |
| C4 | C5 | H9 | 116.4° | 120.0° |
| C5 | C4 | H11 | 121.1° | 120.0° |
| C4 | C3 | C2 | 116.8° | 120.0° |
| C3 | C4 | H11 | 121.1° | 120.0° |
| C4 | C3 | H12 | 121.6° | 120.0° |
| C21 | C22 | C23 | 115.0° | 109.4° |
| C22 | C21 | C20 | 116.6° | 120.0° |
| C22 | C21 | H60 | 121.7° | 120.1° |
| C21 | C22 | H61 | 108.1° | 109.4° |
| C21 | C22 | H62 | 108.1° | 109.5° |
| C23 | C22 | H61 | 108.1° | 109.5° |
| C23 | C22 | H62 | 108.1° | 109.5° |
| C22 | C23 | H63 | 109.5° | 109.5° |
| C22 | C23 | H64 | 109.5° | 109.5° |
| C22 | C23 | H65 | 109.5° | 109.4° |
| C21 | C20 | C1 | 115.8° | 120.0° |
| C21 | C20 | H59 | 122.1° | 120.0° |
| C20 | C21 | H60 | 121.7° | 120.0° |
| C3 | C2 | C1 | 116.6° | 109.5° |
| C2 | C3 | H12 | 121.6° | 120.0° |
| C3 | C2 | H13 | 107.7° | 109.4° |
| C3 | C2 | H14 | 107.7° | 109.4° |
| C2 | C1 | C20 | 116.1° | 109.5° |
| C2 | C1 | H7 | 107.8° | 109.5° |
| C2 | C1 | H8 | 107.8° | 109.4° |
| C1 | C2 | H13 | 107.7° | 109.5° |
| C1 | C2 | H14 | 107.7° | 109.5° |
| C20 | C1 | H7 | 107.8° | 109.5° |
| C20 | C1 | H8 | 107.8° | 109.5° |
| C1 | C20 | H59 | 122.1° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| H26 | C25 | H27 | 109.5° | 109.4° |
| H29 | C27 | H30 | 109.4° | 109.4° |
| H33 | C35 | H34 | 109.5° | 109.4° |
| H35 | C36 | H36 | 109.5° | 109.5° |
| H37 | C37 | H38 | 109.5° | 109.5° |
| H39 | C38 | H40 | 109.5° | 109.5° |
| H41 | C39 | H42 | 109.4° | 109.5° |
| H45 | C42 | H46 | 109.5° | 109.5° |
| H47 | C43 | H48 | 109.5° | 109.5° |
| H54 | C15 | H55 | 109.5° | 109.5° |
| H56 | C16 | H57 | 109.5° | 109.5° |
| H56 | C16 | H58 | 109.5° | 109.5° |
| H57 | C16 | H58 | 109.4° | 109.5° |
| H61 | C22 | H62 | 109.5° | 109.5° |
| H63 | C23 | H64 | 109.5° | 109.5° |
| H63 | C23 | H65 | 109.5° | 109.5° |
| H64 | C23 | H65 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C45 | H54 | 120.6° | 119.9° |
| C16 | C15 | C45 | H55 | 120.6° | 120.0° |
| C16 | C15 | C45 | C44 | 179.5° | 125.0° |
| C16 | C15 | C45 | H50 | 0.5° | 54.9° |
| C16 | C15 | H54 | H55 | 118.3° | 120.0° |
| C15 | C16 | H56 | H57 | 120.0° | 120.0° |
| C15 | C16 | H56 | H58 | 120.0° | 120.0° |
| C15 | C16 | H57 | H58 | 120.0° | 120.0° |
| C15 | C45 | C44 | H50 | 180.0° | 180.0° |
| C15 | C45 | C44 | C43 | 163.6° | 180.0° |
| C15 | C45 | C44 | H49 | 16.4° | 0.0° |
| C45 | C15 | H54 | H55 | 118.2° | 120.0° |
| C45 | C15 | C16 | H56 | 180.0° | 60.0° |
| C45 | C15 | C16 | H57 | 60.0° | 60.0° |
| C45 | C15 | C16 | H58 | 60.0° | 180.0° |
| C45 | C44 | C43 | H49 | 180.0° | 180.0° |
| C45 | C44 | C43 | C42 | 88.9° | 125.0° |
| C45 | C44 | C43 | H47 | 32.0° | 5.0° |
| C45 | C44 | C43 | H48 | 150.2° | 115.0° |
| C44 | C45 | C15 | H54 | 59.9° | 115.1° |
| C44 | C45 | C15 | H55 | 58.9° | 5.0° |
| C44 | C43 | C42 | H47 | 120.9° | 119.9° |
| C44 | C43 | C42 | H48 | 120.9° | 120.0° |
| C44 | C43 | C42 | C41 | 115.1° | 180.0° |
| C44 | C43 | C42 | H45 | 123.9° | 60.1° |
| C44 | C43 | C42 | H46 | 5.8° | 60.0° |
| C44 | C43 | H47 | H48 | 117.3° | 120.0° |
| C43 | C44 | C45 | H50 | 16.4° | 0.0° |
| C43 | C42 | C41 | H45 | 120.9° | 119.9° |
| C43 | C42 | C41 | H46 | 120.9° | 120.0° |
| C43 | C42 | C41 | C40 | 152.8° | 125.0° |
| C43 | C42 | C41 | H44 | 27.2° | 55.0° |
| C43 | C42 | H45 | H46 | 117.1° | 120.0° |
| C42 | C43 | H47 | H48 | 117.3° | 120.1° |
| C42 | C43 | C44 | H49 | 91.1° | 55.0° |
| C42 | C41 | C40 | H44 | 180.0° | 180.0° |
| C42 | C41 | C40 | C39 | 179.2° | 180.0° |
| C42 | C41 | C40 | H43 | 0.8° | 0.0° |
| C41 | C42 | H45 | H46 | 117.1° | 120.1° |
| C41 | C42 | C43 | H47 | 5.8° | 60.1° |
| C41 | C42 | C43 | H48 | 124.0° | 60.0° |
| C41 | C40 | C39 | H43 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 53.5° | 125.0° |
| C41 | C40 | C39 | H41 | 174.3° | 5.0° |
| C41 | C40 | C39 | H42 | 67.3° | 115.0° |
| C40 | C41 | C42 | H45 | 31.9° | 115.1° |
| C40 | C41 | C42 | H46 | 86.3° | 5.0° |
| C40 | C39 | C38 | H41 | 120.8° | 120.0° |
| C40 | C39 | C38 | H42 | 120.8° | 120.0° |
| C40 | C39 | C38 | C37 | 158.4° | 180.0° |
| C40 | C39 | C38 | H39 | 80.3° | 60.0° |
| C40 | C39 | C38 | H40 | 37.2° | 60.0° |
| C40 | C39 | H41 | H42 | 117.5° | 120.1° |
| C39 | C40 | C41 | H44 | 0.8° | 0.1° |
| C39 | C38 | C37 | H39 | 121.2° | 120.0° |
| C39 | C38 | C37 | H40 | 121.3° | 120.0° |
| C39 | C38 | C37 | C36 | 170.0° | 180.0° |
| C39 | C38 | C37 | H37 | 49.4° | 60.0° |
| C39 | C38 | C37 | H38 | 69.4° | 60.0° |
| C39 | C38 | H39 | H40 | 116.0° | 120.0° |
| C38 | C39 | H41 | H42 | 117.5° | 120.0° |
| C38 | C39 | C40 | H43 | 126.5° | 55.0° |
| C38 | C37 | C36 | H37 | 120.6° | 120.0° |
| C38 | C37 | C36 | H38 | 120.6° | 120.0° |
| C38 | C37 | C36 | C35 | 66.9° | 180.0° |
| C38 | C37 | C36 | H35 | 54.0° | 60.0° |
| C38 | C37 | C36 | H36 | 172.2° | 60.0° |
| C38 | C37 | H37 | H38 | 118.2° | 120.0° |
| C37 | C38 | H39 | H40 | 116.0° | 120.0° |
| C37 | C38 | C39 | H41 | 37.6° | 60.0° |
| C37 | C38 | C39 | H42 | 80.7° | 60.0° |
| C37 | C36 | C35 | H35 | 120.9° | 120.0° |
| C37 | C36 | C35 | H36 | 120.9° | 120.0° |
| C37 | C36 | C35 | C34 | 131.6° | 180.0° |
| C37 | C36 | C35 | H33 | 107.4° | 60.0° |
| C37 | C36 | C35 | H34 | 10.7° | 60.0° |
| C37 | C36 | H35 | H36 | 117.1° | 120.0° |
| C36 | C37 | H37 | H38 | 118.2° | 120.0° |
| C36 | C37 | C38 | H39 | 68.8° | 60.0° |
| C36 | C37 | C38 | H40 | 48.7° | 60.0° |
| C36 | C35 | C34 | H33 | 120.9° | 120.0° |
| C36 | C35 | C34 | H34 | 121.0° | 120.0° |
| C36 | C35 | C34 | C33 | 144.3° | 125.0° |
| C36 | C35 | C34 | H32 | 35.7° | 55.1° |
| C36 | C35 | H33 | H34 | 117.1° | 120.0° |
| C35 | C36 | H35 | H36 | 117.1° | 120.0° |
| C35 | C36 | C37 | H37 | 172.5° | 60.0° |
| C35 | C36 | C37 | H38 | 53.7° | 60.0° |
| C35 | C34 | C33 | H32 | 180.0° | 179.9° |
| C35 | C34 | C33 | C31 | 172.1° | 180.0° |
| C35 | C34 | C33 | H31 | 7.9° | 0.1° |
| C34 | C35 | H33 | H34 | 117.0° | 120.1° |
| C34 | C35 | C36 | H35 | 10.7° | 60.0° |
| C34 | C35 | C36 | H36 | 107.4° | 60.0° |
| C34 | C33 | C31 | H31 | 180.0° | 180.0° |
| C34 | C33 | C31 | O32 | 28.8° | 0.0° |
| C34 | C33 | C31 | O30 | 151.4° | 180.0° |
| C33 | C34 | C35 | H33 | 23.4° | 115.0° |
| C33 | C34 | C35 | H34 | 94.7° | 5.0° |
| C33 | C31 | O32 | O30 | 179.8° | 180.0° |
| C33 | C31 | O30 | C18 | 152.5° | 180.0° |
| C31 | C33 | C34 | H32 | 7.9° | 0.1° |
| O32 | C31 | O30 | C18 | 27.3° | 0.0° |
| O32 | C31 | C33 | H31 | 151.2° | 180.0° |
| C31 | O30 | C18 | C19 | 179.8° | 89.9° |
| C31 | O30 | C18 | C17 | 60.6° | 150.0° |
| C31 | O30 | C18 | H23 | 60.8° | 30.0° |
| O30 | C31 | C33 | H31 | 28.6° | 0.0° |
| O29 | C26 | C27 | C25 | 116.6° | 120.0° |
| O29 | C26 | C27 | H28 | 121.3° | 120.0° |
| O29 | C26 | C25 | H28 | 121.4° | 120.0° |
| O29 | C26 | C27 | O28 | 141.2° | 65.0° |
| O29 | C26 | C25 | O24 | 88.9° | 65.0° |
| O29 | C26 | C25 | H26 | 31.3° | 55.0° |
| O29 | C26 | C25 | H27 | 150.9° | 174.9° |
| O29 | C26 | C27 | H29 | 21.6° | 175.0° |
| O29 | C26 | C27 | H30 | 99.2° | 55.0° |
| C27 | C26 | C25 | H28 | 122.1° | 120.0° |
| C26 | C27 | O28 | H29 | 119.6° | 120.0° |
| C26 | C27 | O28 | H30 | 119.6° | 120.0° |
| C27 | C26 | C25 | O24 | 154.6° | 175.0° |
| C27 | C26 | C25 | H26 | 85.1° | 65.0° |
| C27 | C26 | C25 | H27 | 34.4° | 55.0° |
| C26 | C27 | H29 | H30 | 121.3° | 120.0° |
| C26 | C27 | O28 | H52 | 180.0° | 180.0° |
| C27 | C26 | O29 | H53 | 180.0° | 60.0° |
| C25 | C26 | C27 | O28 | 24.6° | 175.0° |
| C26 | C25 | O24 | H26 | 120.3° | 120.0° |
| C26 | C25 | O24 | H27 | 120.3° | 120.0° |
| C26 | C25 | O24 | P21 | 134.1° | 180.0° |
| C26 | C25 | H26 | H27 | 119.3° | 120.0° |
| C25 | C26 | C27 | H29 | 94.9° | 55.0° |
| C25 | C26 | C27 | H30 | 144.2° | 65.0° |
| C25 | C26 | O29 | H53 | 59.4° | 60.0° |
| O28 | C27 | C26 | H28 | 97.5° | 55.0° |
| O28 | C27 | H29 | H30 | 121.3° | 120.0° |
| O30 | C18 | C19 | O20 | 101.0° | 65.0° |
| O30 | C18 | C19 | C17 | 120.8° | 120.0° |
| O30 | C18 | C19 | H23 | 120.1° | 119.9° |
| O30 | C18 | C17 | H23 | 122.5° | 119.9° |
| O30 | C18 | C17 | O16 | 74.1° | 65.1° |
| O30 | C18 | C17 | H21 | 165.7° | 175.0° |
| O30 | C18 | C17 | H22 | 46.1° | 55.0° |
| O30 | C18 | C19 | H24 | 19.3° | 54.9° |
| O30 | C18 | C19 | H25 | 138.6° | 175.0° |
| C25 | O24 | P21 | O20 | 167.7° | 175.0° |
| C25 | O24 | P21 | O23 | 78.5° | 55.0° |
| C25 | O24 | P21 | O22 | 56.2° | 65.0° |
| O24 | C25 | H26 | H27 | 119.2° | 120.0° |
| O24 | C25 | C26 | H28 | 32.5° | 55.0° |
| O24 | P21 | O20 | O23 | 114.7° | 120.0° |
| O24 | P21 | O20 | O22 | 111.9° | 120.0° |
| O24 | P21 | O20 | C19 | 176.9° | 175.0° |
| O24 | P21 | O23 | O22 | 125.1° | 120.0° |
| P21 | O24 | C25 | H26 | 13.8° | 60.0° |
| P21 | O24 | C25 | H27 | 105.6° | 60.0° |
| O24 | P21 | O22 | H51 | 126.1° | 60.0° |
| P21 | O20 | C19 | C18 | 165.9° | 180.0° |
| O20 | P21 | O23 | O22 | 123.2° | 119.9° |
| P21 | O20 | C19 | H24 | 73.8° | 60.1° |
| P21 | O20 | C19 | H25 | 45.5° | 59.9° |
| O20 | P21 | O22 | H51 | 123.8° | 60.0° |
| O20 | C19 | C18 | H24 | 120.4° | 119.9° |
| O20 | C19 | C18 | H25 | 120.4° | 120.0° |
| O20 | C19 | C18 | C17 | 138.2° | 55.0° |
| C19 | O20 | P21 | O23 | 68.4° | 54.9° |
| C19 | O20 | P21 | O22 | 65.0° | 65.0° |
| O20 | C19 | C18 | H23 | 19.1° | 175.1° |
| O20 | C19 | H24 | H25 | 118.8° | 120.0° |
| C19 | C18 | C17 | H23 | 119.1° | 120.0° |
| C19 | C18 | C17 | O16 | 44.3° | 55.0° |
| C19 | C18 | C17 | H21 | 75.8° | 65.0° |
| C19 | C18 | C17 | H22 | 164.5° | 175.0° |
| C18 | C19 | H24 | H25 | 118.8° | 120.1° |
| C18 | C17 | O16 | H21 | 120.2° | 119.9° |
| C18 | C17 | O16 | H22 | 120.2° | 120.0° |
| C18 | C17 | O16 | C14 | 126.7° | 180.0° |
| C18 | C17 | H21 | H22 | 119.4° | 120.0° |
| C17 | C18 | C19 | H24 | 101.5° | 175.0° |
| C17 | C18 | C19 | H25 | 17.8° | 65.0° |
| O23 | P21 | O22 | H51 | 0.0° | 180.0° |
| C17 | O16 | C14 | C13 | 130.6° | 180.0° |
| C17 | O16 | C14 | O15 | 49.6° | 0.0° |
| O16 | C17 | H21 | H22 | 119.5° | 120.0° |
| O16 | C17 | C18 | H23 | 163.4° | 175.0° |
| O16 | C14 | C13 | O15 | 179.8° | 180.0° |
| O16 | C14 | C13 | C12 | 54.9° | 180.0° |
| O16 | C14 | C13 | H19 | 175.5° | 60.0° |
| O16 | C14 | C13 | H20 | 65.8° | 60.0° |
| C14 | O16 | C17 | H21 | 113.1° | 60.0° |
| C14 | O16 | C17 | H22 | 6.5° | 60.0° |
| C14 | C13 | C12 | H19 | 120.7° | 120.0° |
| C14 | C13 | C12 | H20 | 120.7° | 119.9° |
| C14 | C13 | C12 | C11 | 121.1° | 180.0° |
| C14 | C13 | C12 | H17 | 118.1° | 60.0° |
| C14 | C13 | C12 | H18 | 0.3° | 60.1° |
| C14 | C13 | H19 | H20 | 117.9° | 120.0° |
| C12 | C13 | C14 | O15 | 124.9° | 0.1° |
| C13 | C12 | C11 | H17 | 120.8° | 120.0° |
| C13 | C12 | C11 | H18 | 120.8° | 120.0° |
| C13 | C12 | C11 | C10 | 24.7° | 125.0° |
| C13 | C12 | C11 | H16 | 155.3° | 55.0° |
| C13 | C12 | H17 | H18 | 117.4° | 120.1° |
| C12 | C13 | H19 | H20 | 117.9° | 120.0° |
| O15 | C14 | C13 | H19 | 4.2° | 119.9° |
| O15 | C14 | C13 | H20 | 114.4° | 120.0° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 160.2° | 180.0° |
| C12 | C11 | C10 | H15 | 19.9° | 0.0° |
| C11 | C12 | H17 | H18 | 117.5° | 119.9° |
| C11 | C12 | C13 | H19 | 0.4° | 60.0° |
| C11 | C12 | C13 | H20 | 118.2° | 60.0° |
| C8 | C7 | C6 | H1 | 121.1° | 120.0° |
| C8 | C7 | C6 | H2 | 121.1° | 120.0° |
| C7 | C8 | C9 | C10 | 133.4° | 180.0° |
| C7 | C8 | C9 | H3 | 121.1° | 120.0° |
| C7 | C8 | C9 | H4 | 121.1° | 120.0° |
| C8 | C7 | C6 | C5 | 52.2° | 125.0° |
| C8 | C7 | H1 | H2 | 116.5° | 120.0° |
| C7 | C8 | H3 | H4 | 116.5° | 119.9° |
| C7 | C8 | C9 | H5 | 105.6° | 60.0° |
| C7 | C8 | C9 | H6 | 12.4° | 60.0° |
| C8 | C7 | C6 | H10 | 127.8° | 55.0° |
| C6 | C7 | C8 | C9 | 40.4° | 180.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C7 | H1 | H2 | 116.5° | 120.0° |
| C6 | C7 | C8 | H3 | 80.8° | 60.0° |
| C6 | C7 | C8 | H4 | 161.5° | 60.0° |
| C7 | C6 | C5 | H9 | 0.1° | 0.0° |
| C11 | C10 | C9 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 63.1° | 125.0° |
| C11 | C10 | C9 | H5 | 57.8° | 5.0° |
| C11 | C10 | C9 | H6 | 175.9° | 115.0° |
| C10 | C11 | C12 | H17 | 96.1° | 115.0° |
| C10 | C11 | C12 | H18 | 145.6° | 5.0° |
| C10 | C9 | C8 | H5 | 121.0° | 120.0° |
| C10 | C9 | C8 | H6 | 120.9° | 120.0° |
| C10 | C9 | C8 | H3 | 105.5° | 60.0° |
| C10 | C9 | C8 | H4 | 12.3° | 60.0° |
| C10 | C9 | H5 | H6 | 117.0° | 120.0° |
| C9 | C10 | C11 | H16 | 19.8° | 0.0° |
| C9 | C8 | C7 | H1 | 80.7° | 60.0° |
| C9 | C8 | C7 | H2 | 161.5° | 60.0° |
| C9 | C8 | H3 | H4 | 116.5° | 120.1° |
| C8 | C9 | H5 | H6 | 117.0° | 120.0° |
| C8 | C9 | C10 | H15 | 116.9° | 55.0° |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 140.8° | 175.3° |
| C5 | C6 | C7 | H1 | 173.3° | 5.0° |
| C5 | C6 | C7 | H2 | 68.9° | 115.0° |
| C6 | C5 | C4 | H11 | 39.2° | 4.8° |
| C5 | C4 | C3 | H11 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 7.2° | 6.1° |
| C4 | C5 | C6 | H10 | 0.1° | 0.0° |
| C5 | C4 | C3 | H12 | 172.8° | 173.9° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 152.9° | 126.0° |
| C3 | C4 | C5 | H9 | 39.2° | 4.7° |
| C4 | C3 | C2 | H13 | 31.9° | 6.0° |
| C4 | C3 | C2 | H14 | 86.0° | 114.0° |
| C21 | C22 | C23 | H61 | 120.8° | 119.9° |
| C21 | C22 | C23 | H62 | 120.8° | 120.0° |
| C22 | C21 | C20 | H60 | 180.0° | 180.0° |
| C22 | C21 | C20 | C1 | 160.1° | 180.0° |
| C22 | C21 | C20 | H59 | 19.9° | 0.0° |
| C21 | C22 | H61 | H62 | 117.5° | 120.0° |
| C21 | C22 | C23 | H63 | 180.0° | 60.1° |
| C21 | C22 | C23 | H64 | 60.0° | 60.0° |
| C21 | C22 | C23 | H65 | 60.0° | 180.0° |
| C23 | C22 | C21 | C20 | 12.2° | 125.0° |
| C23 | C22 | C21 | H60 | 167.8° | 55.0° |
| C23 | C22 | H61 | H62 | 117.5° | 120.1° |
| C22 | C23 | H63 | H64 | 120.0° | 120.1° |
| C22 | C23 | H63 | H65 | 120.0° | 119.9° |
| C22 | C23 | H64 | H65 | 120.0° | 119.9° |
| C21 | C20 | C1 | C2 | 125.1° | 125.0° |
| C21 | C20 | C1 | H59 | 180.0° | 180.0° |
| C21 | C20 | C1 | H7 | 4.2° | 5.0° |
| C21 | C20 | C1 | H8 | 113.9° | 115.0° |
| C20 | C21 | C22 | H61 | 108.6° | 115.0° |
| C20 | C21 | C22 | H62 | 133.0° | 5.0° |
| C3 | C2 | C1 | H13 | 121.0° | 120.0° |
| C3 | C2 | C1 | H14 | 121.0° | 120.0° |
| C3 | C2 | C1 | C20 | 68.5° | 180.0° |
| C3 | C2 | C1 | H7 | 170.5° | 60.0° |
| C3 | C2 | C1 | H8 | 52.5° | 60.0° |
| C2 | C3 | C4 | H11 | 172.7° | 173.8° |
| C3 | C2 | H13 | H14 | 116.7° | 119.9° |
| C2 | C1 | C20 | H7 | 120.9° | 120.0° |
| C2 | C1 | C20 | H8 | 121.0° | 120.0° |
| C2 | C1 | H7 | H8 | 117.0° | 120.0° |
| C1 | C2 | C3 | H12 | 27.1° | 54.0° |
| C1 | C2 | H13 | H14 | 116.8° | 120.1° |
| C2 | C1 | C20 | H59 | 54.8° | 55.0° |
| C20 | C1 | H7 | H8 | 117.0° | 120.0° |
| C20 | C1 | C2 | H13 | 52.5° | 60.0° |
| C20 | C1 | C2 | H14 | 170.5° | 60.0° |
| C1 | C20 | C21 | H60 | 19.9° | 0.0° |
| H1 | C7 | C8 | H3 | 158.1° | 60.0° |
| H1 | C7 | C8 | H4 | 40.4° | 180.0° |
| H1 | C7 | C6 | H10 | 6.7° | 175.0° |
| H2 | C7 | C8 | H3 | 40.3° | 180.0° |
| H2 | C7 | C8 | H4 | 77.4° | 60.0° |
| H2 | C7 | C6 | H10 | 111.1° | 65.0° |
| H3 | C8 | C9 | H5 | 15.5° | 180.0° |
| H3 | C8 | C9 | H6 | 133.6° | 59.9° |
| H4 | C8 | C9 | H5 | 133.2° | 60.0° |
| H4 | C8 | C9 | H6 | 108.7° | 180.0° |
| H5 | C9 | C10 | H15 | 122.2° | 175.0° |
| H6 | C9 | C10 | H15 | 4.1° | 65.0° |
| H7 | C1 | C2 | H13 | 68.4° | 60.0° |
| H7 | C1 | C2 | H14 | 49.5° | 179.9° |
| H7 | C1 | C20 | H59 | 175.8° | 175.0° |
| H8 | C1 | C2 | H13 | 173.5° | 180.0° |
| H8 | C1 | C2 | H14 | 68.5° | 59.9° |
| H8 | C1 | C20 | H59 | 66.1° | 65.0° |
| H9 | C5 | C6 | H10 | 179.9° | 180.0° |
| H9 | C5 | C4 | H11 | 140.9° | 175.2° |
| H11 | C4 | C3 | H12 | 7.3° | 6.2° |
| H12 | C3 | C2 | H13 | 148.1° | 174.0° |
| H12 | C3 | C2 | H14 | 94.0° | 66.1° |
| H15 | C10 | C11 | H16 | 160.2° | 179.9° |
| H16 | C11 | C12 | H17 | 83.9° | 65.1° |
| H16 | C11 | C12 | H18 | 34.5° | 175.0° |
| H17 | C12 | C13 | H19 | 121.2° | 180.0° |
| H17 | C12 | C13 | H20 | 2.6° | 59.9° |
| H18 | C12 | C13 | H19 | 120.4° | 60.0° |
| H18 | C12 | C13 | H20 | 121.0° | 180.0° |
| H21 | C17 | C18 | H23 | 43.2° | 55.1° |
| H22 | C17 | C18 | H23 | 76.4° | 65.0° |
| H23 | C18 | C19 | H24 | 139.5° | 65.0° |
| H23 | C18 | C19 | H25 | 101.3° | 55.0° |
| H26 | C25 | C26 | H28 | 152.7° | 175.0° |
| H27 | C25 | C26 | H28 | 87.7° | 65.0° |
| H28 | C26 | C27 | H29 | 143.0° | 65.0° |
| H28 | C26 | C27 | H30 | 22.1° | 175.0° |
| H28 | C26 | O29 | H53 | 60.3° | 180.0° |
| H29 | C27 | O28 | H52 | 60.5° | 60.0° |
| H30 | C27 | O28 | H52 | 60.4° | 60.0° |
| H31 | C33 | C34 | H32 | 172.1° | 180.0° |
| H32 | C34 | C35 | H33 | 156.6° | 64.9° |
| H32 | C34 | C35 | H34 | 85.3° | 175.0° |
| H33 | C35 | C36 | H35 | 131.7° | 180.0° |
| H33 | C35 | C36 | H36 | 13.5° | 60.0° |
| H34 | C35 | C36 | H35 | 110.2° | 60.0° |
| H34 | C35 | C36 | H36 | 131.6° | 180.0° |
| H35 | C36 | C37 | H37 | 66.5° | NaN° |
| H35 | C36 | C37 | H38 | 174.6° | 60.0° |
| H36 | C36 | C37 | H37 | 51.6° | 60.0° |
| H36 | C36 | C37 | H38 | 67.2° | 180.0° |
| H37 | C37 | C38 | H39 | 170.7° | 180.0° |
| H37 | C37 | C38 | H40 | 71.8° | 60.0° |
| H38 | C37 | C38 | H39 | 51.9° | 60.0° |
| H38 | C37 | C38 | H40 | 169.4° | 180.0° |
| H39 | C38 | C39 | H41 | 158.9° | 180.0° |
| H39 | C38 | C39 | H42 | 40.5° | 60.0° |
| H40 | C38 | C39 | H41 | 83.6° | 60.0° |
| H40 | C38 | C39 | H42 | 158.0° | 180.0° |
| H41 | C39 | C40 | H43 | 5.7° | 175.0° |
| H42 | C39 | C40 | H43 | 112.7° | 65.0° |
| H43 | C40 | C41 | H44 | 179.2° | 180.0° |
| H44 | C41 | C42 | H45 | 148.1° | 65.0° |
| H44 | C41 | C42 | H46 | 93.8° | 175.0° |
| H45 | C42 | C43 | H47 | 115.2° | 180.0° |
| H45 | C42 | C43 | H48 | 3.1° | 59.9° |
| H46 | C42 | C43 | H47 | 126.7° | 60.0° |
| H46 | C42 | C43 | H48 | 115.1° | 180.0° |
| H47 | C43 | C44 | H49 | 148.0° | 174.9° |
| H48 | C43 | C44 | H49 | 29.8° | 65.0° |
| H49 | C44 | C45 | H50 | 163.6° | 180.0° |
| H50 | C45 | C15 | H54 | 120.1° | 65.0° |
| H50 | C45 | C15 | H55 | 121.1° | 175.0° |
| H54 | C15 | C16 | H56 | 59.4° | 180.0° |
| H54 | C15 | C16 | H57 | 60.6° | 60.0° |
| H54 | C15 | C16 | H58 | 179.4° | 60.1° |
| H55 | C15 | C16 | H56 | 59.5° | 60.0° |
| H55 | C15 | C16 | H57 | 179.5° | 180.0° |
| H55 | C15 | C16 | H58 | 60.6° | 60.0° |
| H56 | C16 | H57 | H58 | 120.0° | 120.0° |
| H59 | C20 | C21 | H60 | 160.0° | 180.0° |
| H60 | C21 | C22 | H61 | 71.4° | 65.0° |
| H60 | C21 | C22 | H62 | 47.0° | 175.0° |
| H61 | C22 | C23 | H63 | 59.2° | 180.0° |
| H61 | C22 | C23 | H64 | 179.2° | 59.9° |
| H61 | C22 | C23 | H65 | 60.8° | 60.0° |
| H62 | C22 | C23 | H63 | 59.2° | 59.9° |
| H62 | C22 | C23 | H64 | 60.8° | NaN° |
| H62 | C22 | C23 | H65 | 179.2° | 60.1° |
| H63 | C23 | H64 | H65 | 120.0° | 120.0° |
