BQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C11 | doub | 1.21Å | 1.19Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | O13 | sing | 1.43Å | 1.42Å | |
| C11 | C31 | sing | 1.51Å | 1.54Å | |
| C11 | O18 | sing | 1.34Å | 1.41Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | O16 | sing | 1.45Å | 1.39Å | |
| C9 | O18 | sing | 1.45Å | 1.42Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.53Å | 1.54Å | |
| C41 | C40 | sing | 1.53Å | 1.55Å | |
| C12 | C10 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| O16 | C10 | sing | 1.34Å | 1.41Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C10 | O17 | doub | 1.21Å | 1.18Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | doub | 1.31Å | 1.34Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C18 | C19 | doub | 1.31Å | 1.34Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C22 | C21 | doub | 1.31Å | 1.35Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.51Å | 1.55Å | |
| C20 | C19 | sing | 1.51Å | 1.56Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C41 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C7 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | H46 | sing | 1.09Å | 1.10Å | |
| C8 | H47 | sing | 1.09Å | 1.10Å | |
| C9 | H48 | sing | 1.09Å | 1.10Å | |
| C9 | H49 | sing | 1.09Å | 1.10Å | |
| O13 | H50 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C11 | C31 | 120.0° | 119.9° |
| O19 | C11 | O18 | 120.8° | 120.0° |
| C8 | C7 | O13 | 108.6° | 109.4° |
| C7 | C8 | C9 | 107.1° | 109.5° |
| C7 | C8 | O16 | 107.3° | 109.5° |
| C8 | C7 | H45 | 109.7° | 109.4° |
| C8 | C7 | H46 | 109.7° | 109.5° |
| C7 | C8 | H47 | 109.3° | 109.4° |
| O13 | C7 | H45 | 109.7° | 109.5° |
| O13 | C7 | H46 | 109.7° | 109.5° |
| C7 | O13 | H50 | 109.5° | 113.9° |
| C31 | C11 | O18 | 119.2° | 120.0° |
| C11 | C31 | C32 | 110.7° | 109.5° |
| C11 | C31 | H22 | 109.2° | 109.4° |
| C11 | C31 | H23 | 109.2° | 109.5° |
| C11 | O18 | C9 | 115.6° | 117.0° |
| C9 | C8 | O16 | 112.4° | 109.5° |
| C8 | C9 | O18 | 112.0° | 109.5° |
| C9 | C8 | H47 | 109.3° | 109.5° |
| C8 | C9 | H48 | 108.8° | 109.5° |
| C8 | C9 | H49 | 108.8° | 109.5° |
| C8 | O16 | C10 | 117.2° | 117.0° |
| O16 | C8 | H47 | 111.3° | 109.5° |
| O18 | C9 | H48 | 108.8° | 109.5° |
| O18 | C9 | H49 | 108.8° | 109.5° |
| C31 | C32 | C33 | 108.6° | 109.5° |
| C32 | C31 | H22 | 109.2° | 109.5° |
| C32 | C31 | H23 | 109.2° | 109.5° |
| C31 | C32 | H24 | 109.7° | 109.5° |
| C31 | C32 | H25 | 109.7° | 109.5° |
| C32 | C33 | C34 | 110.3° | 109.5° |
| C33 | C32 | H24 | 109.7° | 109.5° |
| C33 | C32 | H25 | 109.7° | 109.4° |
| C32 | C33 | H26 | 109.2° | 109.4° |
| C32 | C33 | H27 | 109.3° | 109.4° |
| C38 | C37 | C36 | 109.2° | 109.4° |
| C37 | C38 | C39 | 109.6° | 109.4° |
| C38 | C37 | H34 | 109.5° | 109.5° |
| C38 | C37 | H35 | 109.5° | 109.5° |
| C37 | C38 | H36 | 109.4° | 109.5° |
| C37 | C38 | H37 | 109.4° | 109.5° |
| C37 | C36 | C35 | 109.5° | 109.5° |
| C37 | C36 | H32 | 109.4° | 109.5° |
| C37 | C36 | H33 | 109.4° | 109.5° |
| C36 | C37 | H34 | 109.5° | 109.5° |
| C36 | C37 | H35 | 109.5° | 109.5° |
| C36 | C35 | C34 | 109.2° | 109.5° |
| C36 | C35 | H30 | 109.6° | 109.4° |
| C36 | C35 | H31 | 109.6° | 109.4° |
| C35 | C36 | H32 | 109.5° | 109.5° |
| C35 | C36 | H33 | 109.5° | 109.4° |
| C35 | C34 | C33 | 109.9° | 109.5° |
| C35 | C34 | H28 | 109.4° | 109.5° |
| C35 | C34 | H29 | 109.4° | 109.5° |
| C34 | C35 | H30 | 109.6° | 109.5° |
| C34 | C35 | H31 | 109.5° | 109.5° |
| C41 | C40 | C39 | 109.6° | 109.5° |
| C41 | C40 | H40 | 109.5° | 109.5° |
| C41 | C40 | H41 | 109.5° | 109.5° |
| C40 | C41 | H42 | 109.5° | 109.5° |
| C40 | C41 | H43 | 109.5° | 109.4° |
| C40 | C41 | H44 | 109.5° | 109.5° |
| C10 | C12 | C13 | 108.1° | 109.5° |
| C12 | C10 | O16 | 122.2° | 120.0° |
| C12 | C10 | O17 | 119.1° | 120.0° |
| C10 | C12 | H1 | 109.8° | 109.5° |
| C10 | C12 | H2 | 109.8° | 109.5° |
| C12 | C13 | C14 | 110.6° | 109.4° |
| C13 | C12 | H1 | 109.8° | 109.5° |
| C13 | C12 | H2 | 109.8° | 109.4° |
| C12 | C13 | H3 | 109.2° | 109.5° |
| C12 | C13 | H4 | 109.2° | 109.4° |
| O16 | C10 | O17 | 118.7° | 120.0° |
| C38 | C39 | C40 | 109.3° | 109.5° |
| C39 | C38 | H36 | 109.5° | 109.5° |
| C39 | C38 | H37 | 109.4° | 109.5° |
| C38 | C39 | H38 | 109.5° | 109.5° |
| C38 | C39 | H39 | 109.5° | 109.5° |
| C40 | C39 | H38 | 109.5° | 109.4° |
| C40 | C39 | H39 | 109.5° | 109.5° |
| C39 | C40 | H40 | 109.4° | 109.4° |
| C39 | C40 | H41 | 109.4° | 109.5° |
| C34 | C33 | H26 | 109.2° | 109.5° |
| C34 | C33 | H27 | 109.3° | 109.5° |
| C33 | C34 | H28 | 109.3° | 109.5° |
| C33 | C34 | H29 | 109.3° | 109.5° |
| C13 | C14 | C15 | 109.3° | 109.4° |
| C14 | C13 | H3 | 109.2° | 109.5° |
| C14 | C13 | H4 | 109.2° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | H5 | 109.5° | 109.5° |
| C15 | C14 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | H7 | 119.8° | 120.0° |
| C15 | C16 | H8 | 119.8° | 120.0° |
| C16 | C17 | C18 | 109.8° | 109.4° |
| C17 | C16 | H8 | 119.8° | 120.0° |
| C16 | C17 | H9 | 109.4° | 109.5° |
| C16 | C17 | H10 | 109.4° | 109.5° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C18 | C17 | H9 | 109.4° | 109.4° |
| C18 | C17 | H10 | 109.4° | 109.5° |
| C17 | C18 | H11 | 119.7° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C19 | C18 | H11 | 119.7° | 120.0° |
| C18 | C19 | H12 | 120.1° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | C24 | 109.5° | 109.5° |
| C23 | C22 | H16 | 120.0° | 120.0° |
| C22 | C23 | H17 | 109.4° | 109.5° |
| C22 | C23 | H18 | 109.5° | 109.5° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C22 | C21 | H15 | 119.9° | 120.0° |
| C21 | C22 | H16 | 120.1° | 120.0° |
| C24 | C23 | H17 | 109.5° | 109.5° |
| C24 | C23 | H18 | 109.5° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.4° |
| C23 | C24 | H20 | 109.5° | 109.4° |
| C23 | C24 | H21 | 109.5° | 109.4° |
| C21 | C20 | C19 | 109.7° | 109.5° |
| C21 | C20 | H13 | 109.4° | 109.5° |
| C21 | C20 | H14 | 109.4° | 109.5° |
| C20 | C21 | H15 | 119.9° | 120.0° |
| C20 | C19 | H12 | 120.1° | 120.0° |
| C19 | C20 | H13 | 109.4° | 109.5° |
| C19 | C20 | H14 | 109.4° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.4° | 109.5° |
| H22 | C31 | H23 | 109.5° | 109.4° |
| H24 | C32 | H25 | 109.5° | 109.4° |
| H26 | C33 | H27 | 109.5° | 109.5° |
| H28 | C34 | H29 | 109.5° | 109.4° |
| H30 | C35 | H31 | 109.4° | 109.5° |
| H32 | C36 | H33 | 109.4° | 109.4° |
| H34 | C37 | H35 | 109.5° | 109.5° |
| H36 | C38 | H37 | 109.5° | 109.5° |
| H38 | C39 | H39 | 109.5° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.5° |
| H42 | C41 | H43 | 109.5° | 109.4° |
| H42 | C41 | H44 | 109.5° | 109.5° |
| H43 | C41 | H44 | 109.5° | 109.4° |
| H45 | C7 | H46 | 109.5° | 109.5° |
| H48 | C9 | H49 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C11 | C31 | O18 | 179.5° | 180.0° |
| O19 | C11 | O18 | C9 | 16.0° | 0.0° |
| O19 | C11 | C31 | C32 | 101.5° | 0.0° |
| O19 | C11 | C31 | H22 | 138.3° | 120.0° |
| O19 | C11 | C31 | H23 | 18.7° | 120.0° |
| C8 | C7 | O13 | H45 | 119.8° | 120.0° |
| C8 | C7 | O13 | H46 | 119.8° | 120.0° |
| C7 | C8 | C9 | O16 | 117.6° | 120.0° |
| C7 | C8 | C9 | H47 | 118.3° | 120.0° |
| C7 | C8 | O16 | H47 | 119.5° | 119.9° |
| C7 | C8 | C9 | O18 | 178.4° | 55.0° |
| C7 | C8 | O16 | C10 | 171.1° | 90.0° |
| C8 | C7 | H45 | H46 | 120.4° | 120.0° |
| C7 | C8 | C9 | H48 | 58.0° | 65.0° |
| C7 | C8 | C9 | H49 | 61.2° | 175.0° |
| C8 | C7 | O13 | H50 | 180.0° | 180.0° |
| O13 | C7 | C8 | C9 | 52.0° | 55.0° |
| O13 | C7 | C8 | O16 | 68.9° | 65.0° |
| O13 | C7 | H45 | H46 | 120.4° | 120.0° |
| O13 | C7 | C8 | H47 | 170.3° | 175.0° |
| C31 | C11 | O18 | C9 | 163.5° | 180.0° |
| C11 | C31 | C32 | H22 | 120.2° | 120.0° |
| C11 | C31 | C32 | H23 | 120.2° | 120.0° |
| C11 | C31 | C32 | C33 | 176.8° | 180.0° |
| C11 | C31 | H22 | H23 | 119.5° | 120.0° |
| C11 | C31 | C32 | H24 | 63.4° | 60.0° |
| C11 | C31 | C32 | H25 | 56.9° | 60.0° |
| C11 | O18 | C9 | C8 | 107.4° | 180.0° |
| O18 | C11 | C31 | C32 | 79.0° | 180.0° |
| O18 | C11 | C31 | H22 | 41.2° | 60.0° |
| O18 | C11 | C31 | H23 | 160.8° | 59.9° |
| C11 | O18 | C9 | H48 | 132.3° | 60.0° |
| C11 | O18 | C9 | H49 | 13.0° | 60.0° |
| C9 | C8 | O16 | H47 | 123.0° | 120.1° |
| C8 | C9 | O18 | H48 | 120.4° | 120.1° |
| C8 | C9 | O18 | H49 | 120.4° | 120.0° |
| C9 | C8 | O16 | C10 | 71.4° | 150.0° |
| C9 | C8 | C7 | H45 | 171.8° | 175.0° |
| C9 | C8 | C7 | H46 | 67.9° | 65.0° |
| C8 | C9 | H48 | H49 | 118.8° | 120.0° |
| O16 | C8 | C9 | O18 | 60.9° | 65.0° |
| C8 | O16 | C10 | C12 | 56.3° | 179.7° |
| C8 | O16 | C10 | O17 | 123.9° | 0.0° |
| O16 | C8 | C7 | H45 | 51.0° | 55.0° |
| O16 | C8 | C7 | H46 | 171.3° | 175.0° |
| O16 | C8 | C9 | H48 | 59.5° | 175.0° |
| O16 | C8 | C9 | H49 | 178.7° | 55.0° |
| O18 | C9 | C8 | H47 | 63.3° | 175.0° |
| O18 | C9 | H48 | H49 | 118.9° | 119.9° |
| C31 | C32 | C33 | H24 | 119.8° | 120.1° |
| C31 | C32 | C33 | H25 | 119.9° | 120.0° |
| C31 | C32 | C33 | C34 | 168.9° | 180.0° |
| C32 | C31 | H22 | H23 | 119.4° | 120.0° |
| C31 | C32 | H24 | H25 | 120.4° | 120.0° |
| C31 | C32 | C33 | H26 | 48.8° | 60.0° |
| C31 | C32 | C33 | H27 | 70.9° | 60.0° |
| C32 | C33 | C34 | C35 | 73.3° | 180.0° |
| C32 | C33 | C34 | H26 | 120.1° | 120.0° |
| C32 | C33 | C34 | H27 | 120.1° | 120.0° |
| C33 | C32 | C31 | H22 | 56.6° | 60.0° |
| C33 | C32 | C31 | H23 | 63.0° | 60.0° |
| C33 | C32 | H24 | H25 | 120.4° | 119.9° |
| C32 | C33 | H26 | H27 | 119.6° | 119.9° |
| C32 | C33 | C34 | H28 | 166.7° | 60.0° |
| C32 | C33 | C34 | H29 | 46.8° | 60.0° |
| C38 | C37 | C36 | H34 | 119.9° | 120.0° |
| C38 | C37 | C36 | H35 | 119.9° | 120.0° |
| C38 | C37 | C36 | C35 | 173.1° | 180.0° |
| C37 | C38 | C39 | H36 | 120.0° | 120.0° |
| C37 | C38 | C39 | H37 | 120.0° | 120.0° |
| C37 | C38 | C39 | C40 | 171.1° | 180.0° |
| C38 | C37 | C36 | H32 | 53.1° | 59.9° |
| C38 | C37 | C36 | H33 | 66.8° | 60.0° |
| C38 | C37 | H34 | H35 | 120.1° | 120.0° |
| C37 | C38 | H36 | H37 | 119.9° | 120.0° |
| C37 | C38 | C39 | H38 | 68.9° | 60.0° |
| C37 | C38 | C39 | H39 | 51.2° | 60.0° |
| C37 | C36 | C35 | H32 | 120.0° | 120.1° |
| C37 | C36 | C35 | H33 | 120.0° | 120.0° |
| C37 | C36 | C35 | C34 | 172.1° | 180.0° |
| C36 | C37 | C38 | C39 | 124.7° | 180.0° |
| C37 | C36 | C35 | H30 | 68.0° | 60.0° |
| C37 | C36 | C35 | H31 | 52.1° | 60.0° |
| C37 | C36 | H32 | H33 | 119.9° | 120.0° |
| C36 | C37 | H34 | H35 | 120.1° | 120.0° |
| C36 | C37 | C38 | H36 | 4.6° | 60.0° |
| C36 | C37 | C38 | H37 | 115.3° | 60.0° |
| C36 | C35 | C34 | H30 | 120.0° | 120.0° |
| C36 | C35 | C34 | H31 | 120.0° | 120.0° |
| C36 | C35 | C34 | C33 | 157.1° | 180.0° |
| C36 | C35 | C34 | H28 | 37.1° | 59.9° |
| C36 | C35 | C34 | H29 | 82.8° | 60.0° |
| C36 | C35 | H30 | H31 | 120.2° | 119.9° |
| C35 | C36 | H32 | H33 | 120.0° | 119.9° |
| C35 | C36 | C37 | H34 | 66.9° | 60.0° |
| C35 | C36 | C37 | H35 | 53.2° | 60.1° |
| C35 | C34 | C33 | H28 | 120.1° | 120.0° |
| C35 | C34 | C33 | H29 | 120.1° | 120.0° |
| C35 | C34 | C33 | H26 | 166.6° | 60.0° |
| C35 | C34 | C33 | H27 | 46.9° | 60.0° |
| C35 | C34 | H28 | H29 | 119.8° | 119.9° |
| C34 | C35 | H30 | H31 | 120.1° | 120.0° |
| C34 | C35 | C36 | H32 | 52.0° | 60.0° |
| C34 | C35 | C36 | H33 | 67.9° | 60.0° |
| C41 | C40 | C39 | C38 | 104.4° | 180.0° |
| C41 | C40 | C39 | H40 | 120.0° | 120.0° |
| C41 | C40 | C39 | H41 | 120.0° | 120.1° |
| C41 | C40 | C39 | H38 | 15.6° | 60.0° |
| C41 | C40 | C39 | H39 | 135.6° | 60.0° |
| C41 | C40 | H40 | H41 | 120.0° | 120.1° |
| C40 | C41 | H42 | H43 | 120.0° | 119.9° |
| C40 | C41 | H42 | H44 | 120.0° | 120.1° |
| C40 | C41 | H43 | H44 | 120.0° | 120.0° |
| C10 | C12 | C13 | H1 | 119.8° | 120.0° |
| C10 | C12 | C13 | H2 | 119.8° | 120.0° |
| C12 | C10 | O16 | O17 | 179.8° | 179.7° |
| C10 | C12 | C13 | C14 | 142.6° | 180.0° |
| C10 | C12 | H1 | H2 | 120.6° | 120.0° |
| C10 | C12 | C13 | H3 | 22.4° | 60.0° |
| C10 | C12 | C13 | H4 | 97.3° | 60.0° |
| C13 | C12 | C10 | O16 | 178.2° | 179.8° |
| C13 | C12 | C10 | O17 | 2.0° | 0.0° |
| C12 | C13 | C14 | H3 | 120.2° | 120.0° |
| C12 | C13 | C14 | H4 | 120.2° | 119.9° |
| C12 | C13 | C14 | C15 | 153.5° | 180.0° |
| C13 | C12 | H1 | H2 | 120.6° | 120.0° |
| C12 | C13 | H3 | H4 | 119.5° | 120.0° |
| C12 | C13 | C14 | H5 | 86.6° | 60.0° |
| C12 | C13 | C14 | H6 | 33.5° | 60.0° |
| O16 | C10 | C12 | H1 | 58.4° | 59.7° |
| O16 | C10 | C12 | H2 | 62.0° | 60.3° |
| C10 | O16 | C8 | H47 | 51.6° | 30.0° |
| C38 | C39 | C40 | H38 | 120.0° | 120.0° |
| C38 | C39 | C40 | H39 | 120.0° | 120.0° |
| C39 | C38 | C37 | H34 | 4.7° | 60.1° |
| C39 | C38 | C37 | H35 | 115.4° | 60.0° |
| C39 | C38 | H36 | H37 | 119.9° | 120.1° |
| C38 | C39 | H38 | H39 | 120.1° | 120.1° |
| C38 | C39 | C40 | H40 | 15.6° | 60.0° |
| C38 | C39 | C40 | H41 | 135.6° | 59.9° |
| C40 | C39 | C38 | H36 | 51.1° | 60.1° |
| C40 | C39 | C38 | H37 | 68.8° | 60.0° |
| C40 | C39 | H38 | H39 | 120.1° | 120.0° |
| C39 | C40 | H40 | H41 | 119.9° | 120.0° |
| C39 | C40 | C41 | H42 | 180.0° | 180.0° |
| C39 | C40 | C41 | H43 | 60.0° | 60.0° |
| C39 | C40 | C41 | H44 | 60.0° | 59.9° |
| C34 | C33 | C32 | H24 | 71.2° | 59.9° |
| C34 | C33 | C32 | H25 | 49.1° | 60.0° |
| C34 | C33 | H26 | H27 | 119.6° | 120.0° |
| C33 | C34 | H28 | H29 | 119.8° | 120.0° |
| C33 | C34 | C35 | H30 | 82.9° | 60.0° |
| C33 | C34 | C35 | H31 | 37.1° | 60.0° |
| O17 | C10 | C12 | H1 | 121.7° | 120.0° |
| O17 | C10 | C12 | H2 | 117.8° | 120.0° |
| C13 | C14 | C15 | H5 | 120.0° | 120.0° |
| C13 | C14 | C15 | H6 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 174.3° | 125.0° |
| C14 | C13 | C12 | H1 | 97.7° | 60.0° |
| C14 | C13 | C12 | H2 | 22.8° | 60.0° |
| C14 | C13 | H3 | H4 | 119.5° | 120.1° |
| C13 | C14 | H5 | H6 | 120.1° | 120.0° |
| C13 | C14 | C15 | H7 | 5.7° | 55.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H3 | 33.3° | 60.1° |
| C15 | C14 | C13 | H4 | 86.4° | 60.1° |
| C15 | C14 | H5 | H6 | 120.1° | 120.0° |
| C14 | C15 | C16 | H8 | 0.1° | 0.1° |
| C15 | C16 | C17 | H8 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 124.8° | 125.1° |
| C16 | C15 | C14 | H5 | 54.3° | 5.0° |
| C16 | C15 | C14 | H6 | 65.7° | 115.0° |
| C15 | C16 | C17 | H9 | 115.2° | 115.0° |
| C15 | C16 | C17 | H10 | 4.7° | 5.1° |
| C16 | C17 | C18 | H9 | 120.1° | 119.9° |
| C16 | C17 | C18 | H10 | 120.1° | 120.0° |
| C16 | C17 | C18 | C19 | 132.0° | 125.0° |
| C17 | C16 | C15 | H7 | 0.1° | 0.0° |
| C16 | C17 | H9 | H10 | 119.8° | 120.1° |
| C16 | C17 | C18 | H11 | 48.0° | 55.1° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C18 | C17 | C16 | H8 | 55.3° | 55.0° |
| C18 | C17 | H9 | H10 | 119.9° | 120.0° |
| C17 | C18 | C19 | H12 | 0.0° | 0.1° |
| C18 | C19 | C20 | C21 | 152.8° | 125.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H9 | 11.9° | 5.1° |
| C19 | C18 | C17 | H10 | 108.0° | 115.0° |
| C18 | C19 | C20 | H13 | 32.8° | 115.0° |
| C18 | C19 | C20 | H14 | 87.1° | 5.0° |
| C23 | C22 | C21 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | H17 | 120.0° | 120.0° |
| C22 | C23 | C24 | H18 | 120.0° | 120.0° |
| C23 | C22 | C21 | C20 | 179.9° | 180.0° |
| C23 | C22 | C21 | H15 | 0.1° | 0.0° |
| C22 | C23 | H17 | H18 | 120.0° | 120.0° |
| C22 | C23 | C24 | H19 | 180.0° | 180.0° |
| C22 | C23 | C24 | H20 | 60.0° | 60.0° |
| C22 | C23 | C24 | H21 | 60.0° | 60.0° |
| C21 | C22 | C23 | C24 | 140.6° | 125.0° |
| C22 | C21 | C20 | H15 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 174.0° | 125.0° |
| C22 | C21 | C20 | H13 | 54.0° | 5.0° |
| C22 | C21 | C20 | H14 | 66.0° | 115.0° |
| C21 | C22 | C23 | H17 | 99.4° | 115.0° |
| C21 | C22 | C23 | H18 | 20.5° | 5.0° |
| C24 | C23 | C22 | H16 | 39.4° | 55.0° |
| C24 | C23 | H17 | H18 | 120.0° | 120.0° |
| C23 | C24 | H19 | H20 | 120.0° | 120.0° |
| C23 | C24 | H19 | H21 | 120.0° | 120.0° |
| C23 | C24 | H20 | H21 | 120.0° | 119.9° |
| C21 | C20 | C19 | H13 | 120.0° | 120.0° |
| C21 | C20 | C19 | H14 | 120.0° | 120.0° |
| C21 | C20 | C19 | H12 | 27.1° | 55.0° |
| C21 | C20 | H13 | H14 | 119.9° | 120.0° |
| C20 | C21 | C22 | H16 | 0.1° | 0.1° |
| C20 | C19 | C18 | H11 | 0.0° | 0.1° |
| C19 | C20 | H13 | H14 | 119.9° | 120.0° |
| C19 | C20 | C21 | H15 | 6.0° | 55.0° |
| H1 | C12 | C13 | H3 | 142.2° | 180.0° |
| H1 | C12 | C13 | H4 | 22.5° | 60.0° |
| H2 | C12 | C13 | H3 | 97.4° | 59.9° |
| H2 | C12 | C13 | H4 | 142.9° | 180.0° |
| H3 | C13 | C14 | H5 | 153.3° | 180.0° |
| H3 | C13 | C14 | H6 | 86.7° | 59.9° |
| H4 | C13 | C14 | H5 | 33.6° | 59.9° |
| H4 | C13 | C14 | H6 | 153.7° | 180.0° |
| H5 | C14 | C15 | H7 | 125.7° | 175.0° |
| H6 | C14 | C15 | H7 | 114.2° | 65.0° |
| H7 | C15 | C16 | H8 | 179.9° | 179.9° |
| H8 | C16 | C17 | H9 | 64.8° | 64.9° |
| H8 | C16 | C17 | H10 | 175.3° | 175.0° |
| H9 | C17 | C18 | H11 | 168.1° | 175.0° |
| H10 | C17 | C18 | H11 | 72.0° | 64.9° |
| H11 | C18 | C19 | H12 | 180.0° | 180.0° |
| H12 | C19 | C20 | H13 | 147.2° | 65.0° |
| H12 | C19 | C20 | H14 | 92.9° | 175.0° |
| H13 | C20 | C21 | H15 | 126.0° | 175.0° |
| H14 | C20 | C21 | H15 | 114.0° | 65.0° |
| H15 | C21 | C22 | H16 | 179.9° | 180.0° |
| H16 | C22 | C23 | H17 | 80.6° | 65.0° |
| H16 | C22 | C23 | H18 | 159.4° | 175.0° |
| H17 | C23 | C24 | H19 | 60.0° | 60.0° |
| H17 | C23 | C24 | H20 | 180.0° | 180.0° |
| H17 | C23 | C24 | H21 | 60.0° | 60.1° |
| H18 | C23 | C24 | H19 | 60.0° | 60.0° |
| H18 | C23 | C24 | H20 | 60.0° | 60.0° |
| H18 | C23 | C24 | H21 | NaN° | 180.0° |
| H19 | C24 | H20 | H21 | 120.0° | 120.1° |
| H22 | C31 | C32 | H24 | 176.5° | 180.0° |
| H22 | C31 | C32 | H25 | 63.2° | 60.0° |
| H23 | C31 | C32 | H24 | 56.8° | 60.0° |
| H23 | C31 | C32 | H25 | 177.1° | 179.9° |
| H24 | C32 | C33 | H26 | 168.7° | 180.0° |
| H24 | C32 | C33 | H27 | 48.9° | 60.1° |
| H25 | C32 | C33 | H26 | 71.1° | 60.0° |
| H25 | C32 | C33 | H27 | 169.2° | 180.0° |
| H26 | C33 | C34 | H28 | 46.5° | 180.0° |
| H26 | C33 | C34 | H29 | 73.3° | 60.0° |
| H27 | C33 | C34 | H28 | 73.2° | 60.0° |
| H27 | C33 | C34 | H29 | 166.9° | 180.0° |
| H28 | C34 | C35 | H30 | 157.0° | 179.9° |
| H28 | C34 | C35 | H31 | 82.9° | 60.1° |
| H29 | C34 | C35 | H30 | 37.1° | 60.0° |
| H29 | C34 | C35 | H31 | 157.2° | 180.0° |
| H30 | C35 | C36 | H32 | 172.0° | 180.0° |
| H30 | C35 | C36 | H33 | 52.0° | 60.0° |
| H31 | C35 | C36 | H32 | 67.9° | 60.1° |
| H31 | C35 | C36 | H33 | 172.1° | 180.0° |
| H32 | C36 | C37 | H34 | 173.0° | 179.9° |
| H32 | C36 | C37 | H35 | 66.8° | 60.0° |
| H33 | C36 | C37 | H34 | 53.1° | 60.0° |
| H33 | C36 | C37 | H35 | 173.2° | 180.0° |
| H34 | C37 | C38 | H36 | 115.3° | 180.0° |
| H34 | C37 | C38 | H37 | 124.7° | 59.9° |
| H35 | C37 | C38 | H36 | 124.6° | 60.0° |
| H35 | C37 | C38 | H37 | 4.6° | 180.0° |
| H36 | C38 | C39 | H38 | 171.1° | 180.0° |
| H36 | C38 | C39 | H39 | 68.8° | 59.9° |
| H37 | C38 | C39 | H38 | 51.1° | 59.9° |
| H37 | C38 | C39 | H39 | 171.2° | 180.0° |
| H38 | C39 | C40 | H40 | 135.6° | 180.0° |
| H38 | C39 | C40 | H41 | 104.5° | 60.0° |
| H39 | C39 | C40 | H40 | 104.4° | 60.0° |
| H39 | C39 | C40 | H41 | 15.6° | 179.9° |
| H40 | C40 | C41 | H42 | 60.0° | 60.1° |
| H40 | C40 | C41 | H43 | 60.0° | 180.0° |
| H40 | C40 | C41 | H44 | 180.0° | 60.0° |
| H41 | C40 | C41 | H42 | 60.0° | 59.9° |
| H41 | C40 | C41 | H43 | NaN° | 60.0° |
| H41 | C40 | C41 | H44 | 60.0° | 180.0° |
| H42 | C41 | H43 | H44 | 120.0° | 120.0° |
| H45 | C7 | C8 | H47 | 69.8° | 65.0° |
| H45 | C7 | O13 | H50 | 60.2° | 60.0° |
| H46 | C7 | C8 | H47 | 50.4° | 55.1° |
| H46 | C7 | O13 | H50 | 60.2° | 60.1° |
| H47 | C8 | C9 | H48 | 176.4° | 55.0° |
| H47 | C8 | C9 | H49 | 57.1° | 65.0° |
