LSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| O8 | C22 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | O7 | sing | 1.43Å | 1.44Å | |
| C25 | C22 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C4 | sing | 1.51Å | 1.51Å | |
| O5 | C13 | doub | 1.21Å | 1.21Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| O7 | C19 | sing | 1.43Å | 1.43Å | |
| C31 | C30 | sing | 1.53Å | 1.55Å | |
| C30 | C14 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| O6 | C18 | sing | 1.43Å | 1.41Å | |
| O6 | C15 | sing | 1.44Å | 1.44Å | |
| C2 | C1 | sing | 1.47Å | 1.52Å | |
| C27 | C18 | sing | 1.53Å | 1.50Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C32 | C12 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | O4 | sing | 1.43Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.54Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.24Å | |
| C10 | C33 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.55Å | 1.50Å | |
| C16 | C29 | sing | 1.53Å | 1.53Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C34 | H3 | sing | 1.09Å | 1.10Å | |
| C34 | H4 | sing | 1.09Å | 1.10Å | |
| C34 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C21 | H47 | sing | 1.09Å | 1.10Å | |
| C21 | H48 | sing | 1.09Å | 1.10Å | |
| O8 | H49 | sing | 0.97Å | 0.95Å | |
| C25 | H50 | sing | 1.09Å | 1.10Å | |
| C25 | H51 | sing | 1.09Å | 1.10Å | |
| C26 | H52 | sing | 1.09Å | 1.10Å | |
| C26 | H53 | sing | 1.09Å | 1.10Å | |
| C26 | H54 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C22 | 115.9° | 109.5° |
| C26 | C25 | H50 | 107.8° | 109.5° |
| C26 | C25 | H51 | 107.9° | 109.4° |
| C25 | C26 | H52 | 109.5° | 109.5° |
| C25 | C26 | H53 | 109.5° | 109.4° |
| C25 | C26 | H54 | 109.5° | 109.5° |
| O8 | C22 | C23 | 108.2° | 109.6° |
| O8 | C22 | C25 | 111.2° | 109.6° |
| O8 | C22 | C21 | 105.5° | 109.5° |
| C22 | O8 | H49 | 109.5° | 114.0° |
| C6 | C5 | C4 | 119.7° | 120.4° |
| C5 | C6 | C7 | 121.2° | 120.3° |
| C6 | C5 | H6 | 120.1° | 119.8° |
| C5 | C6 | H7 | 119.4° | 119.8° |
| C5 | C4 | C34 | 120.1° | 119.9° |
| C5 | C4 | C3 | 119.0° | 120.1° |
| C4 | C5 | H6 | 120.2° | 119.8° |
| C24 | C23 | C22 | 110.6° | 109.5° |
| C24 | C23 | O7 | 105.5° | 109.5° |
| C24 | C23 | H43 | 108.9° | 109.5° |
| C23 | C24 | H44 | 109.5° | 109.5° |
| C23 | C24 | H45 | 109.5° | 109.5° |
| C23 | C24 | H46 | 109.5° | 109.5° |
| C22 | C23 | O7 | 113.5° | 109.4° |
| C23 | C22 | C25 | 113.9° | 109.5° |
| C23 | C22 | C21 | 110.1° | 109.2° |
| C22 | C23 | H43 | 108.6° | 109.5° |
| C23 | O7 | C19 | 119.2° | 114.1° |
| O7 | C23 | H43 | 109.7° | 109.4° |
| C25 | C22 | C21 | 107.6° | 109.5° |
| C22 | C25 | H50 | 107.9° | 109.4° |
| C22 | C25 | H51 | 107.8° | 109.5° |
| C6 | C7 | C8 | 115.2° | 120.0° |
| C6 | C7 | C2 | 120.0° | 119.9° |
| C7 | C6 | H7 | 119.4° | 119.9° |
| C34 | C4 | C3 | 121.0° | 119.9° |
| C4 | C34 | H3 | 109.5° | 109.4° |
| C4 | C34 | H4 | 109.5° | 109.4° |
| C4 | C34 | H5 | 109.5° | 109.4° |
| O5 | C13 | C14 | 118.5° | 120.0° |
| O5 | C13 | C12 | 121.1° | 120.0° |
| C22 | C21 | C20 | 114.8° | 109.0° |
| C22 | C21 | H47 | 108.1° | 109.5° |
| C22 | C21 | H48 | 108.1° | 109.6° |
| C4 | C3 | C2 | 122.9° | 119.7° |
| C4 | C3 | O3 | 117.1° | 120.2° |
| O7 | C19 | C18 | 107.0° | 109.5° |
| O7 | C19 | C20 | 109.2° | 109.4° |
| O7 | C19 | H40 | 110.1° | 109.5° |
| C31 | C30 | C14 | 113.1° | 109.5° |
| C31 | C30 | H23 | 108.6° | 109.5° |
| C31 | C30 | H24 | 108.6° | 109.5° |
| C30 | C31 | H25 | 109.5° | 109.5° |
| C30 | C31 | H26 | 109.4° | 109.5° |
| C30 | C31 | H27 | 109.5° | 109.5° |
| C30 | C14 | C13 | 109.7° | 109.5° |
| C30 | C14 | C15 | 117.1° | 109.5° |
| C30 | C14 | H22 | 108.2° | 109.4° |
| C14 | C30 | H23 | 108.6° | 109.5° |
| C14 | C30 | H24 | 108.6° | 109.5° |
| C8 | C7 | C2 | 124.8° | 120.1° |
| C7 | C8 | C9 | 113.4° | 109.5° |
| C7 | C8 | H8 | 108.5° | 109.4° |
| C7 | C8 | H9 | 108.5° | 109.5° |
| C7 | C2 | C3 | 117.3° | 119.6° |
| C7 | C2 | C1 | 123.4° | 120.2° |
| C8 | C9 | C10 | 117.5° | 109.4° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H9 | 108.5° | 109.5° |
| C8 | C9 | H10 | 107.4° | 109.4° |
| C8 | C9 | H11 | 107.4° | 109.5° |
| C2 | C3 | O3 | 120.0° | 120.2° |
| C3 | C2 | C1 | 119.3° | 120.2° |
| C3 | O3 | H2 | 109.5° | 114.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C13 | C14 | C15 | 103.9° | 109.5° |
| C13 | C14 | H22 | 109.2° | 109.5° |
| C13 | C12 | C32 | 108.3° | 109.5° |
| C13 | C12 | C11 | 108.2° | 109.5° |
| C13 | C12 | H18 | 109.3° | 109.5° |
| C18 | O6 | C15 | 108.8° | 110.0° |
| O6 | C18 | C27 | 110.5° | 109.8° |
| O6 | C18 | C19 | 108.3° | 109.9° |
| O6 | C18 | C17 | 106.0° | 107.6° |
| O6 | C15 | C14 | 113.7° | 110.3° |
| O6 | C15 | C16 | 108.4° | 105.1° |
| O6 | C15 | H28 | 108.4° | 110.4° |
| C2 | C1 | O1 | 121.2° | 120.0° |
| C2 | C1 | O2 | 120.6° | 120.0° |
| C18 | C27 | C28 | 109.8° | 109.5° |
| C27 | C18 | C19 | 107.7° | 109.9° |
| C27 | C18 | C17 | 106.8° | 109.8° |
| C18 | C27 | H35 | 109.4° | 109.4° |
| C18 | C27 | H36 | 109.4° | 109.4° |
| C28 | C27 | H35 | 109.4° | 109.5° |
| C28 | C27 | H36 | 109.4° | 109.5° |
| C27 | C28 | H37 | 109.5° | 109.4° |
| C27 | C28 | H38 | 109.5° | 109.5° |
| C27 | C28 | H39 | 109.5° | 109.5° |
| C32 | C12 | C11 | 113.6° | 109.5° |
| C32 | C12 | H18 | 108.8° | 109.4° |
| C12 | C32 | H19 | 109.5° | 109.5° |
| C12 | C32 | H20 | 109.5° | 109.5° |
| C12 | C32 | H21 | 109.5° | 109.5° |
| C21 | C20 | C19 | 108.9° | 109.2° |
| C21 | C20 | H41 | 109.6° | 109.5° |
| C21 | C20 | H42 | 109.6° | 109.6° |
| C20 | C21 | H47 | 108.1° | 109.5° |
| C20 | C21 | H48 | 108.1° | 109.6° |
| C18 | C19 | C20 | 112.9° | 109.5° |
| C19 | C18 | C17 | 117.5° | 109.8° |
| C18 | C19 | H40 | 108.8° | 109.5° |
| C20 | C19 | H40 | 108.8° | 109.5° |
| C19 | C20 | H41 | 109.6° | 109.6° |
| C19 | C20 | H42 | 109.6° | 109.6° |
| C14 | C15 | C16 | 111.4° | 110.3° |
| C15 | C14 | H22 | 108.5° | 109.5° |
| C14 | C15 | H28 | 107.3° | 110.2° |
| C12 | C11 | O4 | 111.2° | 109.5° |
| C12 | C11 | C10 | 111.1° | 109.5° |
| C12 | C11 | H16 | 108.5° | 109.5° |
| C11 | C12 | H18 | 108.6° | 109.5° |
| O4 | C11 | C10 | 107.7° | 109.5° |
| O4 | C11 | H16 | 109.6° | 109.5° |
| C11 | O4 | H17 | 109.5° | 114.0° |
| C11 | C10 | C9 | 111.7° | 109.5° |
| C11 | C10 | C33 | 109.5° | 109.4° |
| C11 | C10 | H12 | 109.6° | 109.5° |
| C10 | C11 | H16 | 108.7° | 109.4° |
| C18 | C17 | C16 | 105.3° | 102.2° |
| C18 | C17 | H33 | 110.5° | 110.8° |
| C18 | C17 | H34 | 110.5° | 111.0° |
| C15 | C16 | C17 | 99.3° | 100.9° |
| C15 | C16 | C29 | 111.7° | 111.1° |
| C16 | C15 | H28 | 107.4° | 110.3° |
| C15 | C16 | H29 | 109.5° | 111.1° |
| C9 | C10 | C33 | 106.9° | 109.5° |
| C10 | C9 | H10 | 107.4° | 109.5° |
| C10 | C9 | H11 | 107.4° | 109.5° |
| C9 | C10 | H12 | 109.8° | 109.5° |
| O1 | C1 | O2 | 118.1° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C33 | C10 | H12 | 109.4° | 109.4° |
| C10 | C33 | H13 | 109.5° | 109.5° |
| C10 | C33 | H14 | 109.5° | 109.5° |
| C10 | C33 | H15 | 109.5° | 109.5° |
| C17 | C16 | C29 | 116.6° | 111.1° |
| C17 | C16 | H29 | 109.8° | 111.2° |
| C16 | C17 | H33 | 110.5° | 110.8° |
| C16 | C17 | H34 | 110.5° | 110.8° |
| C29 | C16 | H29 | 109.4° | 111.0° |
| C16 | C29 | H30 | 109.5° | 109.5° |
| C16 | C29 | H31 | 109.5° | 109.5° |
| C16 | C29 | H32 | 109.5° | 109.5° |
| H3 | C34 | H4 | 109.5° | 109.5° |
| H3 | C34 | H5 | 109.5° | 109.5° |
| H4 | C34 | H5 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H13 | C33 | H14 | 109.5° | 109.5° |
| H13 | C33 | H15 | 109.4° | 109.4° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.4° |
| H19 | C32 | H21 | 109.5° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.4° |
| H23 | C30 | H24 | 109.5° | 109.5° |
| H25 | C31 | H26 | 109.4° | 109.5° |
| H25 | C31 | H27 | 109.5° | 109.4° |
| H26 | C31 | H27 | 109.5° | 109.5° |
| H30 | C29 | H31 | 109.4° | 109.5° |
| H30 | C29 | H32 | 109.5° | 109.4° |
| H31 | C29 | H32 | 109.5° | 109.5° |
| H33 | C17 | H34 | 109.5° | 110.8° |
| H35 | C27 | H36 | 109.4° | 109.5° |
| H37 | C28 | H38 | 109.5° | 109.4° |
| H37 | C28 | H39 | 109.4° | 109.5° |
| H38 | C28 | H39 | 109.4° | 109.5° |
| H41 | C20 | H42 | 109.4° | 109.5° |
| H44 | C24 | H45 | 109.4° | 109.4° |
| H44 | C24 | H46 | 109.5° | 109.4° |
| H45 | C24 | H46 | 109.5° | 109.5° |
| H47 | C21 | H48 | 109.5° | 109.7° |
| H50 | C25 | H51 | 109.5° | 109.5° |
| H52 | C26 | H53 | 109.5° | 109.4° |
| H52 | C26 | H54 | 109.5° | 109.5° |
| H53 | C26 | H54 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C22 | O8 | 45.1° | 59.8° |
| C26 | C25 | C22 | C23 | 77.5° | 180.0° |
| C26 | C25 | C22 | H50 | 121.0° | 120.0° |
| C26 | C25 | C22 | H51 | 120.9° | 120.0° |
| C26 | C25 | C22 | C21 | 160.1° | 60.3° |
| C26 | C25 | H50 | H51 | 117.1° | 120.0° |
| C25 | C26 | H52 | H53 | 120.0° | 120.0° |
| C25 | C26 | H52 | H54 | 120.0° | 120.1° |
| C25 | C26 | H53 | H54 | 120.0° | 120.0° |
| O8 | C22 | C23 | C24 | 168.7° | 177.7° |
| O8 | C22 | C23 | C25 | 124.2° | 120.2° |
| O8 | C22 | C23 | C21 | 114.9° | 119.9° |
| O8 | C22 | C23 | O7 | 73.0° | 62.3° |
| O8 | C22 | C25 | C21 | 115.1° | 120.1° |
| O8 | C22 | C21 | C20 | 68.1° | 63.0° |
| O8 | C22 | C23 | H43 | 49.2° | 57.7° |
| O8 | C22 | C21 | H47 | 52.7° | 177.2° |
| O8 | C22 | C21 | H48 | 171.1° | 56.9° |
| O8 | C22 | C25 | H50 | 75.9° | 60.2° |
| O8 | C22 | C25 | H51 | 166.0° | 179.8° |
| C6 | C5 | C4 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 180.0° | 179.7° |
| C6 | C5 | C4 | C34 | 178.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C5 | C6 | C7 | C2 | 2.0° | 0.5° |
| C4 | C5 | C6 | C7 | 1.6° | 0.3° |
| C5 | C4 | C34 | C3 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C3 | O3 | 179.1° | 179.9° |
| C5 | C4 | C34 | H3 | 89.8° | 89.9° |
| C5 | C4 | C34 | H4 | 150.2° | 30.0° |
| C5 | C4 | C34 | H5 | 30.3° | 150.0° |
| C4 | C5 | C6 | H7 | 178.5° | 180.0° |
| C24 | C23 | C22 | O7 | 118.4° | 120.0° |
| C24 | C23 | C22 | H43 | 119.4° | 120.1° |
| C24 | C23 | O7 | H43 | 117.2° | 120.1° |
| C24 | C23 | C22 | C25 | 44.5° | 57.5° |
| C24 | C23 | C22 | C21 | 76.5° | 62.3° |
| C24 | C23 | O7 | C19 | 72.4° | 58.8° |
| C23 | C24 | H44 | H45 | 120.0° | 120.0° |
| C23 | C24 | H44 | H46 | 120.0° | 120.0° |
| C23 | C24 | H45 | H46 | 120.0° | 120.1° |
| C22 | C23 | O7 | H43 | 121.6° | 119.9° |
| C23 | C22 | C25 | C21 | 122.4° | 119.7° |
| C22 | C23 | O7 | C19 | 48.8° | 61.2° |
| C23 | C22 | C21 | C20 | 48.4° | 57.0° |
| C22 | C23 | C24 | H44 | 180.0° | 60.0° |
| C22 | C23 | C24 | H45 | 60.0° | 180.0° |
| C22 | C23 | C24 | H46 | 60.0° | 60.0° |
| C23 | C22 | C21 | H47 | 169.2° | 62.8° |
| C23 | C22 | C21 | H48 | 72.3° | 176.9° |
| C23 | C22 | O8 | H49 | 180.0° | 180.0° |
| C23 | C22 | C25 | H50 | 161.5° | 60.0° |
| C23 | C22 | C25 | H51 | 43.4° | 60.0° |
| O7 | C23 | C22 | C25 | 162.8° | 177.5° |
| O7 | C23 | C22 | C21 | 41.9° | 57.7° |
| C23 | O7 | C19 | C18 | 177.7° | 178.8° |
| C23 | O7 | C19 | C20 | 55.2° | 61.2° |
| C23 | O7 | C19 | H40 | 64.2° | 58.8° |
| O7 | C23 | C24 | H44 | 56.9° | 180.0° |
| O7 | C23 | C24 | H45 | 63.1° | 60.1° |
| O7 | C23 | C24 | H46 | 176.9° | 60.0° |
| C25 | C22 | C21 | C20 | 173.1° | 176.9° |
| C25 | C22 | C23 | H43 | 75.0° | 62.6° |
| C25 | C22 | C21 | H47 | 66.1° | 57.1° |
| C25 | C22 | C21 | H48 | 52.3° | 63.3° |
| C25 | C22 | O8 | H49 | 54.2° | 59.8° |
| C22 | C25 | H50 | H51 | 117.0° | 120.0° |
| C22 | C25 | C26 | H52 | 180.0° | 59.9° |
| C22 | C25 | C26 | H53 | 60.0° | 60.0° |
| C22 | C25 | C26 | H54 | 60.0° | 180.0° |
| C6 | C7 | C8 | C2 | 178.8° | 179.5° |
| C6 | C7 | C8 | C9 | 113.0° | 95.0° |
| C6 | C7 | C2 | C3 | 1.7° | 0.4° |
| C6 | C7 | C2 | C1 | 177.4° | 179.8° |
| C7 | C6 | C5 | H6 | 178.4° | 180.0° |
| C6 | C7 | C8 | H8 | 126.5° | 25.0° |
| C6 | C7 | C8 | H9 | 7.6° | 145.0° |
| C34 | C4 | C3 | C2 | 178.8° | 179.9° |
| C34 | C4 | C3 | O3 | 0.4° | 0.0° |
| C4 | C34 | H3 | H4 | 120.0° | 119.9° |
| C4 | C34 | H3 | H5 | 120.0° | 120.0° |
| C4 | C34 | H4 | H5 | 120.0° | 120.0° |
| C34 | C4 | C5 | H6 | 1.4° | 0.3° |
| O5 | C13 | C14 | C30 | 41.7° | 26.0° |
| O5 | C13 | C14 | C12 | 176.5° | 180.0° |
| O5 | C13 | C12 | C32 | 80.2° | 94.7° |
| O5 | C13 | C14 | C15 | 84.3° | 94.0° |
| O5 | C13 | C12 | C11 | 43.3° | 25.4° |
| O5 | C13 | C12 | H18 | 161.4° | 145.4° |
| O5 | C13 | C14 | H22 | 160.1° | 146.0° |
| C22 | C21 | C20 | H47 | 120.8° | 119.8° |
| C22 | C21 | C20 | H48 | 120.8° | 119.9° |
| C22 | C21 | C20 | C19 | 55.9° | 57.0° |
| C22 | C21 | C20 | H41 | 64.0° | 176.9° |
| C22 | C21 | C20 | H42 | 175.8° | 63.0° |
| C21 | C22 | C23 | H43 | 164.1° | 177.6° |
| C22 | C21 | H47 | H48 | 117.6° | 120.2° |
| C21 | C22 | O8 | H49 | 62.1° | 60.3° |
| C21 | C22 | C25 | H50 | 39.2° | 179.7° |
| C21 | C22 | C25 | H51 | 78.9° | 59.7° |
| C4 | C3 | C2 | C7 | 1.2° | 0.2° |
| C4 | C3 | C2 | O3 | 178.3° | 179.9° |
| C4 | C3 | C2 | C1 | 178.0° | 180.0° |
| C4 | C3 | O3 | H2 | 180.0° | 90.0° |
| C3 | C4 | C34 | H3 | 89.8° | 90.0° |
| C3 | C4 | C34 | H4 | 30.2° | 150.0° |
| C3 | C4 | C34 | H5 | 150.2° | 30.0° |
| C3 | C4 | C5 | H6 | 179.1° | 179.8° |
| O7 | C19 | C18 | O6 | 63.3° | 173.6° |
| O7 | C19 | C18 | C27 | 56.2° | 65.5° |
| O7 | C19 | C20 | C21 | 55.4° | 57.7° |
| O7 | C19 | C18 | C20 | 120.2° | 119.9° |
| O7 | C19 | C18 | H40 | 118.9° | 120.1° |
| O7 | C19 | C20 | H40 | 120.1° | 120.1° |
| O7 | C19 | C18 | C17 | 176.8° | 55.5° |
| O7 | C19 | C20 | H41 | 64.5° | 177.5° |
| O7 | C19 | C20 | H42 | 175.4° | 62.3° |
| C19 | O7 | C23 | H43 | 170.4° | 178.9° |
| C31 | C30 | C14 | H23 | 120.5° | 120.0° |
| C31 | C30 | C14 | H24 | 120.5° | 120.0° |
| C31 | C30 | C14 | C13 | 74.1° | 63.8° |
| C31 | C30 | C14 | C15 | 167.8° | 176.2° |
| C31 | C30 | C14 | H22 | 44.9° | 56.2° |
| C31 | C30 | H23 | H24 | 118.4° | 120.0° |
| C30 | C31 | H25 | H26 | 120.0° | 120.1° |
| C30 | C31 | H25 | H27 | 120.0° | 120.0° |
| C30 | C31 | H26 | H27 | 120.0° | 120.1° |
| C30 | C14 | C13 | C15 | 126.0° | 120.0° |
| C30 | C14 | C13 | H22 | 118.4° | 120.0° |
| C30 | C14 | C13 | C12 | 141.8° | 154.0° |
| C30 | C14 | C15 | O6 | 36.5° | 51.1° |
| C30 | C14 | C15 | H22 | 122.7° | 120.0° |
| C30 | C14 | C15 | C16 | 86.4° | 64.6° |
| C14 | C30 | H23 | H24 | 118.4° | 120.0° |
| C14 | C30 | C31 | H25 | 180.0° | 56.4° |
| C14 | C30 | C31 | H26 | 60.0° | 63.7° |
| C14 | C30 | C31 | H27 | 60.0° | 176.3° |
| C30 | C14 | C15 | H28 | 156.3° | 173.4° |
| C7 | C8 | C9 | H8 | 120.6° | 119.9° |
| C7 | C8 | C9 | H9 | 120.6° | 120.0° |
| C8 | C7 | C2 | C3 | 179.5° | 180.0° |
| C8 | C7 | C2 | C1 | 1.4° | 0.2° |
| C7 | C8 | C9 | C10 | 56.9° | 180.0° |
| C8 | C7 | C6 | H7 | 0.9° | 0.3° |
| C7 | C8 | H8 | H9 | 118.2° | 120.0° |
| C7 | C8 | C9 | H10 | 64.3° | 60.0° |
| C7 | C8 | C9 | H11 | 178.0° | 60.0° |
| C2 | C7 | C8 | C9 | 68.2° | 84.6° |
| C7 | C2 | C3 | C1 | 179.1° | 179.8° |
| C7 | C2 | C3 | O3 | 179.5° | 179.7° |
| C7 | C2 | C1 | O1 | 24.8° | 90.2° |
| C7 | C2 | C1 | O2 | 157.7° | 89.5° |
| C2 | C7 | C6 | H7 | 178.0° | 179.8° |
| C2 | C7 | C8 | H8 | 52.4° | 155.5° |
| C2 | C7 | C8 | H9 | 171.2° | 35.5° |
| C8 | C9 | C10 | C11 | 65.6° | 175.0° |
| C8 | C9 | C10 | H10 | 121.1° | 120.0° |
| C8 | C9 | C10 | H11 | 121.1° | 120.0° |
| C8 | C9 | C10 | C33 | 174.7° | 65.0° |
| C9 | C8 | H8 | H9 | 118.2° | 120.1° |
| C8 | C9 | H10 | H11 | 116.3° | 120.0° |
| C8 | C9 | C10 | H12 | 56.2° | 55.0° |
| C3 | C2 | C1 | O1 | 154.3° | 90.0° |
| C3 | C2 | C1 | O2 | 23.3° | 90.3° |
| C2 | C3 | O3 | H2 | 1.6° | 89.9° |
| O3 | C3 | C2 | C1 | 0.3° | 0.1° |
| C13 | C14 | C15 | O6 | 84.8° | 68.9° |
| C14 | C13 | C12 | C32 | 103.4° | 85.3° |
| C13 | C14 | C15 | H22 | 116.1° | 120.1° |
| C14 | C13 | C12 | C11 | 133.1° | 154.7° |
| C13 | C14 | C15 | C16 | 152.4° | 175.4° |
| C14 | C13 | C12 | H18 | 14.9° | 34.7° |
| C13 | C14 | C30 | H23 | 46.5° | 176.2° |
| C13 | C14 | C30 | H24 | 165.4° | 56.2° |
| C13 | C14 | C15 | H28 | 35.1° | 53.4° |
| C13 | C12 | C32 | C11 | 120.2° | 120.0° |
| C13 | C12 | C32 | H18 | 118.7° | 120.0° |
| C12 | C13 | C14 | C15 | 92.2° | 86.1° |
| C13 | C12 | C11 | H18 | 118.6° | 120.0° |
| C13 | C12 | C11 | O4 | 55.1° | 60.0° |
| C13 | C12 | C11 | C10 | 175.0° | 180.0° |
| C13 | C12 | C11 | H16 | 65.6° | 60.0° |
| C13 | C12 | C32 | H19 | 180.0° | 179.4° |
| C13 | C12 | C32 | H20 | 60.0° | 59.4° |
| C13 | C12 | C32 | H21 | 60.0° | 60.5° |
| C12 | C13 | C14 | H22 | 23.4° | 34.0° |
| O6 | C18 | C27 | C19 | 118.1° | 120.9° |
| O6 | C18 | C27 | C17 | 114.8° | 118.1° |
| O6 | C18 | C27 | C28 | 177.7° | 64.9° |
| O6 | C18 | C19 | C17 | 119.9° | 118.1° |
| O6 | C18 | C19 | C20 | 56.9° | 66.4° |
| C18 | O6 | C15 | C14 | 143.4° | 143.4° |
| C18 | O6 | C15 | C16 | 18.9° | 24.5° |
| O6 | C18 | C17 | C16 | 24.1° | 21.3° |
| C18 | O6 | C15 | H28 | 97.3° | 94.5° |
| O6 | C18 | C17 | H33 | 95.3° | 139.5° |
| O6 | C18 | C17 | H34 | 143.4° | 96.9° |
| O6 | C18 | C27 | H35 | 57.6° | 175.2° |
| O6 | C18 | C27 | H36 | 62.2° | 55.2° |
| O6 | C18 | C19 | H40 | 177.8° | 53.6° |
| C15 | O6 | C18 | C27 | 112.2° | 121.2° |
| C15 | O6 | C18 | C19 | 130.0° | 117.8° |
| O6 | C15 | C14 | C16 | 122.9° | 115.7° |
| O6 | C15 | C14 | H28 | 119.9° | 122.3° |
| C15 | O6 | C18 | C17 | 3.1° | 1.8° |
| O6 | C15 | C16 | H28 | 116.9° | 119.1° |
| O6 | C15 | C16 | C17 | 32.4° | 36.5° |
| O6 | C15 | C16 | C29 | 156.1° | 154.4° |
| O6 | C15 | C14 | H22 | 159.2° | 171.1° |
| O6 | C15 | C16 | H29 | 82.6° | 81.5° |
| C2 | C1 | O1 | O2 | 177.6° | 179.7° |
| C2 | C1 | O2 | H1 | 177.6° | 179.8° |
| C18 | C27 | C28 | H35 | 120.1° | 120.0° |
| C18 | C27 | C28 | H36 | 120.1° | 120.0° |
| C27 | C18 | C19 | C17 | 120.6° | 121.0° |
| C27 | C18 | C19 | C20 | 176.4° | 54.5° |
| C27 | C18 | C17 | C16 | 93.8° | 98.1° |
| C27 | C18 | C17 | H33 | 146.9° | 20.0° |
| C27 | C18 | C17 | H34 | 25.5° | 143.6° |
| C18 | C27 | H35 | H36 | 119.9° | 119.9° |
| C18 | C27 | C28 | H37 | 180.0° | 67.6° |
| C18 | C27 | C28 | H38 | 60.0° | 52.4° |
| C18 | C27 | C28 | H39 | 60.0° | 172.5° |
| C27 | C18 | C19 | H40 | 62.7° | 174.5° |
| C28 | C27 | C18 | C19 | 59.6° | 174.2° |
| C28 | C27 | C18 | C17 | 67.5° | 53.2° |
| C28 | C27 | H35 | H36 | 119.9° | 120.1° |
| C27 | C28 | H37 | H38 | 120.0° | 120.0° |
| C27 | C28 | H37 | H39 | 120.0° | 120.0° |
| C27 | C28 | H38 | H39 | 120.0° | 120.0° |
| C32 | C12 | C11 | H18 | 121.2° | 120.0° |
| C32 | C12 | C11 | O4 | 175.3° | 180.0° |
| C32 | C12 | C11 | C10 | 64.8° | 59.9° |
| C32 | C12 | C11 | H16 | 54.7° | 60.0° |
| C12 | C32 | H19 | H20 | 120.0° | 120.0° |
| C12 | C32 | H19 | H21 | 120.0° | 120.1° |
| C12 | C32 | H20 | H21 | 120.0° | 120.0° |
| C21 | C20 | C19 | C18 | 174.4° | 177.6° |
| C21 | C20 | C19 | H41 | 119.9° | 119.9° |
| C21 | C20 | C19 | H42 | 119.9° | 120.0° |
| C21 | C20 | C19 | H40 | 64.7° | 62.4° |
| C21 | C20 | H41 | H42 | 120.3° | 120.1° |
| C20 | C21 | H47 | H48 | 117.6° | 120.3° |
| C18 | C19 | C20 | H40 | 120.9° | 120.0° |
| C19 | C18 | C17 | C16 | 145.2° | 140.9° |
| C19 | C18 | C17 | H33 | 25.8° | 101.0° |
| C19 | C18 | C17 | H34 | 95.5° | 22.6° |
| C19 | C18 | C27 | H35 | 60.4° | 54.2° |
| C19 | C18 | C27 | H36 | 179.7° | 65.7° |
| C18 | C19 | C20 | H41 | 54.5° | 62.5° |
| C18 | C19 | C20 | H42 | 65.7° | 57.6° |
| C20 | C19 | C18 | C17 | 63.0° | 175.4° |
| C19 | C20 | H41 | H42 | 120.2° | 120.2° |
| C19 | C20 | C21 | H47 | 176.7° | 62.8° |
| C19 | C20 | C21 | H48 | 64.8° | 176.8° |
| C14 | C15 | C16 | H28 | 117.2° | 122.0° |
| C14 | C15 | C16 | C17 | 158.3° | 155.4° |
| C14 | C15 | C16 | C29 | 78.1° | 86.7° |
| C15 | C14 | C30 | H23 | 71.7° | 56.2° |
| C15 | C14 | C30 | H24 | 47.3° | 63.8° |
| C14 | C15 | C16 | H29 | 43.3° | 37.4° |
| C12 | C11 | O4 | C10 | 121.9° | 120.0° |
| C12 | C11 | O4 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H16 | 119.3° | 120.0° |
| C12 | C11 | C10 | C9 | 168.0° | 180.0° |
| C12 | C11 | C10 | C33 | 73.8° | 60.0° |
| C12 | C11 | C10 | H12 | 46.1° | 59.9° |
| C12 | C11 | O4 | H17 | 180.0° | 60.0° |
| C11 | C12 | C32 | H19 | 59.8° | 60.6° |
| C11 | C12 | C32 | H20 | 179.8° | 179.4° |
| C11 | C12 | C32 | H21 | 60.2° | 59.5° |
| O4 | C11 | C10 | H16 | 118.7° | 120.0° |
| O4 | C11 | C10 | C9 | 70.0° | 60.0° |
| O4 | C11 | C10 | C33 | 48.2° | 60.0° |
| O4 | C11 | C10 | H12 | 168.1° | 180.0° |
| O4 | C11 | C12 | H18 | 63.5° | 60.0° |
| C11 | C10 | C9 | C33 | 119.7° | 120.0° |
| C11 | C10 | C9 | H12 | 121.8° | 120.0° |
| C11 | C10 | C33 | H12 | 120.1° | 120.0° |
| C11 | C10 | C9 | H10 | 173.3° | 65.0° |
| C11 | C10 | C9 | H11 | 55.6° | 55.0° |
| C11 | C10 | C33 | H13 | 180.0° | 180.0° |
| C11 | C10 | C33 | H14 | 60.0° | 60.0° |
| C11 | C10 | C33 | H15 | 60.0° | 60.0° |
| C10 | C11 | O4 | H17 | 58.1° | 60.0° |
| C10 | C11 | C12 | H18 | 56.4° | 60.0° |
| C18 | C17 | C16 | C15 | 33.1° | 34.1° |
| C18 | C17 | C16 | H33 | 119.3° | 118.1° |
| C18 | C17 | C16 | H34 | 119.3° | 118.4° |
| C18 | C17 | C16 | C29 | 153.2° | 152.1° |
| C18 | C17 | C16 | H29 | 81.7° | 83.8° |
| C18 | C17 | H33 | H34 | 121.9° | 123.7° |
| C17 | C18 | C27 | H35 | 172.5° | 66.7° |
| C17 | C18 | C27 | H36 | 52.6° | 173.3° |
| C17 | C18 | C19 | H40 | 57.8° | 64.6° |
| C15 | C16 | C17 | C29 | 120.1° | 117.9° |
| C15 | C16 | C17 | H29 | 114.8° | 117.9° |
| C15 | C16 | C29 | H29 | 121.5° | 124.2° |
| C16 | C15 | C14 | H22 | 36.3° | 55.4° |
| C15 | C16 | C29 | H30 | 180.0° | 60.0° |
| C15 | C16 | C29 | H31 | 60.0° | 180.0° |
| C15 | C16 | C29 | H32 | 60.0° | 60.0° |
| C15 | C16 | C17 | H33 | 86.3° | 152.3° |
| C15 | C16 | C17 | H34 | 152.4° | 84.3° |
| C9 | C10 | C33 | H12 | 118.8° | 120.0° |
| C10 | C9 | C8 | H8 | 177.4° | 60.1° |
| C10 | C9 | C8 | H9 | 63.8° | 60.0° |
| C10 | C9 | H10 | H11 | 116.4° | 120.0° |
| C9 | C10 | C33 | H13 | 58.9° | 60.0° |
| C9 | C10 | C33 | H14 | 61.1° | 60.0° |
| C9 | C10 | C33 | H15 | 178.9° | 180.0° |
| C9 | C10 | C11 | H16 | 48.7° | 60.0° |
| O1 | C1 | O2 | H1 | 0.0° | 0.1° |
| C33 | C10 | C9 | H10 | 53.6° | 54.9° |
| C33 | C10 | C9 | H11 | 64.1° | 175.0° |
| C10 | C33 | H13 | H14 | 120.0° | 120.0° |
| C10 | C33 | H13 | H15 | 120.0° | 120.0° |
| C10 | C33 | H14 | H15 | 120.0° | 120.0° |
| C33 | C10 | C11 | H16 | 166.9° | 180.0° |
| C17 | C16 | C29 | H29 | 125.3° | 124.3° |
| C17 | C16 | C15 | H28 | 84.5° | 82.6° |
| C17 | C16 | C29 | H30 | 66.8° | 51.6° |
| C17 | C16 | C29 | H31 | 173.2° | 68.4° |
| C17 | C16 | C29 | H32 | 53.2° | 171.5° |
| C16 | C17 | H33 | H34 | 121.9° | 123.5° |
| C29 | C16 | C15 | H28 | 39.1° | 35.4° |
| C16 | C29 | H30 | H31 | 120.0° | 120.0° |
| C16 | C29 | H30 | H32 | 120.0° | 120.0° |
| C16 | C29 | H31 | H32 | 120.0° | 120.1° |
| C29 | C16 | C17 | H33 | 33.9° | 89.8° |
| C29 | C16 | C17 | H34 | 87.5° | 33.7° |
| H3 | C34 | H4 | H5 | 120.0° | 120.1° |
| H6 | C5 | C6 | H7 | 1.5° | 0.3° |
| H8 | C8 | C9 | H10 | 56.3° | 180.0° |
| H8 | C8 | C9 | H11 | 61.4° | 59.9° |
| H9 | C8 | C9 | H10 | 175.1° | 60.0° |
| H9 | C8 | C9 | H11 | 57.4° | 180.0° |
| H10 | C9 | C10 | H12 | 64.9° | 174.9° |
| H11 | C9 | C10 | H12 | 177.3° | 65.0° |
| H12 | C10 | C33 | H13 | 59.9° | 60.0° |
| H12 | C10 | C33 | H14 | 179.9° | 180.0° |
| H12 | C10 | C33 | H15 | 60.1° | 60.0° |
| H12 | C10 | C11 | H16 | 73.2° | 60.0° |
| H13 | C33 | H14 | H15 | 120.0° | 120.0° |
| H16 | C11 | O4 | H17 | 60.0° | 180.0° |
| H16 | C11 | C12 | H18 | 175.8° | 180.0° |
| H18 | C12 | C32 | H19 | 61.3° | 59.4° |
| H18 | C12 | C32 | H20 | 58.7° | 60.6° |
| H18 | C12 | C32 | H21 | 178.7° | 179.5° |
| H19 | C32 | H20 | H21 | 120.0° | 120.0° |
| H22 | C14 | C30 | H23 | 165.4° | 63.8° |
| H22 | C14 | C30 | H24 | 75.6° | 176.2° |
| H22 | C14 | C15 | H28 | 81.0° | 66.7° |
| H23 | C30 | C31 | H25 | 59.5° | 176.4° |
| H23 | C30 | C31 | H26 | 60.5° | 56.3° |
| H23 | C30 | C31 | H27 | 179.5° | 63.7° |
| H24 | C30 | C31 | H25 | 59.5° | 63.6° |
| H24 | C30 | C31 | H26 | 179.4° | 176.3° |
| H24 | C30 | C31 | H27 | 60.6° | 56.3° |
| H25 | C31 | H26 | H27 | 120.0° | 119.9° |
| H28 | C15 | C16 | H29 | 160.5° | 159.4° |
| H29 | C16 | C29 | H30 | 58.5° | 175.8° |
| H29 | C16 | C29 | H31 | 61.5° | 55.8° |
| H29 | C16 | C29 | H32 | 178.5° | 64.2° |
| H29 | C16 | C17 | H33 | 158.9° | 34.4° |
| H29 | C16 | C17 | H34 | 37.6° | 157.8° |
| H30 | C29 | H31 | H32 | 120.0° | 119.9° |
| H35 | C27 | C28 | H37 | 59.9° | 172.5° |
| H35 | C27 | C28 | H38 | 180.0° | 67.6° |
| H35 | C27 | C28 | H39 | 60.1° | 52.5° |
| H36 | C27 | C28 | H37 | 60.0° | 52.5° |
| H36 | C27 | C28 | H38 | 60.1° | 172.4° |
| H36 | C27 | C28 | H39 | 180.0° | 67.5° |
| H37 | C28 | H38 | H39 | 120.0° | 120.0° |
| H40 | C19 | C20 | H41 | 175.4° | 57.5° |
| H40 | C19 | C20 | H42 | 55.2° | 177.6° |
| H41 | C20 | C21 | H47 | 56.7° | 57.1° |
| H41 | C20 | C21 | H48 | 175.2° | 63.2° |
| H42 | C20 | C21 | H47 | 63.4° | 177.2° |
| H42 | C20 | C21 | H48 | 55.1° | 56.9° |
| H43 | C23 | C24 | H44 | 60.8° | 60.0° |
| H43 | C23 | C24 | H45 | 179.2° | 59.9° |
| H43 | C23 | C24 | H46 | 59.2° | NaN° |
| H44 | C24 | H45 | H46 | 120.0° | 119.9° |
| H50 | C25 | C26 | H52 | 59.0° | 179.9° |
| H50 | C25 | C26 | H53 | 61.0° | 60.0° |
| H50 | C25 | C26 | H54 | 179.0° | 60.0° |
| H51 | C25 | C26 | H52 | 59.1° | 60.1° |
| H51 | C25 | C26 | H53 | 179.1° | 180.0° |
| H51 | C25 | C26 | H54 | 60.9° | 60.0° |
| H52 | C26 | H53 | H54 | 120.0° | 120.0° |
