3XU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | doub | 1.31Å | 1.34Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | C16 | sing | 1.53Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C40 | C39 | sing | 1.53Å | 1.53Å | |
| C16 | N | sing | 1.47Å | 1.50Å | |
| C16 | C41 | sing | 1.53Å | 1.56Å | |
| N | C17 | sing | 1.35Å | 1.42Å | |
| C41 | O2 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | O1 | doub | 1.21Å | 1.22Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| O2 | P | sing | 1.61Å | 1.65Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| O5 | P | doub | 1.48Å | 1.51Å | |
| P | O4 | sing | 1.61Å | 1.76Å | |
| P | O3 | sing | 1.61Å | 1.49Å | |
| O4 | C42 | sing | 1.43Å | 1.35Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.53Å | 1.58Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.53Å | 1.54Å | |
| C43 | N1 | sing | 1.47Å | 1.54Å | |
| C44 | N1 | sing | 1.47Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.51Å | 1.49Å | |
| N1 | C46 | sing | 1.47Å | 1.53Å | |
| N1 | C45 | sing | 1.47Å | 1.53Å | |
| C35 | C34 | sing | 1.53Å | 1.54Å | |
| C31 | C32 | doub | 1.31Å | 1.33Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | C32 | sing | 1.51Å | 1.49Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C42 | H4 | sing | 1.09Å | 1.10Å | |
| C42 | H5 | sing | 1.09Å | 1.10Å | |
| C43 | H6 | sing | 1.09Å | 1.10Å | |
| C43 | H7 | sing | 1.09Å | 1.10Å | |
| C46 | H8 | sing | 1.09Å | 1.10Å | |
| C46 | H9 | sing | 1.09Å | 1.10Å | |
| C46 | H10 | sing | 1.09Å | 1.10Å | |
| C45 | H11 | sing | 1.09Å | 1.10Å | |
| C45 | H12 | sing | 1.09Å | 1.10Å | |
| C45 | H13 | sing | 1.09Å | 1.10Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| C44 | H15 | sing | 1.09Å | 1.10Å | |
| C44 | H16 | sing | 1.09Å | 1.10Å | |
| C41 | H17 | sing | 1.09Å | 1.10Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| O | H21 | sing | 0.97Å | 0.95Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C11 | H39 | sing | 1.09Å | 1.10Å | |
| C11 | H40 | sing | 1.09Å | 1.10Å | |
| C12 | H41 | sing | 1.09Å | 1.10Å | |
| C12 | H42 | sing | 1.09Å | 1.10Å | |
| C13 | H43 | sing | 1.09Å | 1.10Å | |
| C13 | H44 | sing | 1.09Å | 1.10Å | |
| C14 | H45 | sing | 1.09Å | 1.10Å | |
| C14 | H46 | sing | 1.09Å | 1.10Å | |
| C15 | H47 | sing | 1.09Å | 1.10Å | |
| C15 | H48 | sing | 1.09Å | 1.10Å | |
| C15 | H49 | sing | 1.09Å | 1.10Å | |
| C18 | H50 | sing | 1.09Å | 1.10Å | |
| C19 | H52 | sing | 1.09Å | 1.10Å | |
| C20 | H54 | sing | 1.09Å | 1.10Å | |
| C20 | H55 | sing | 1.09Å | 1.10Å | |
| C21 | H56 | sing | 1.09Å | 1.10Å | |
| C21 | H57 | sing | 1.09Å | 1.10Å | |
| C22 | H58 | sing | 1.09Å | 1.10Å | |
| C22 | H59 | sing | 1.09Å | 1.10Å | |
| C23 | H60 | sing | 1.09Å | 1.10Å | |
| C23 | H61 | sing | 1.09Å | 1.10Å | |
| C24 | H62 | sing | 1.09Å | 1.10Å | |
| C24 | H63 | sing | 1.09Å | 1.10Å | |
| C25 | H64 | sing | 1.09Å | 1.10Å | |
| C25 | H65 | sing | 1.09Å | 1.10Å | |
| C26 | H66 | sing | 1.09Å | 1.10Å | |
| C26 | H67 | sing | 1.09Å | 1.10Å | |
| C27 | H68 | sing | 1.09Å | 1.10Å | |
| C27 | H69 | sing | 1.09Å | 1.10Å | |
| C28 | H70 | sing | 1.09Å | 1.10Å | |
| C28 | H71 | sing | 1.09Å | 1.10Å | |
| C29 | H72 | sing | 1.09Å | 1.10Å | |
| C29 | H73 | sing | 1.09Å | 1.10Å | |
| C30 | H74 | sing | 1.09Å | 1.10Å | |
| C30 | H75 | sing | 1.09Å | 1.10Å | |
| C31 | H76 | sing | 1.08Å | 1.08Å | |
| C32 | H77 | sing | 1.08Å | 1.08Å | |
| C33 | H78 | sing | 1.09Å | 1.10Å | |
| C33 | H79 | sing | 1.09Å | 1.10Å | |
| C34 | H80 | sing | 1.09Å | 1.10Å | |
| C34 | H81 | sing | 1.09Å | 1.10Å | |
| C35 | H82 | sing | 1.09Å | 1.10Å | |
| C35 | H83 | sing | 1.09Å | 1.10Å | |
| C36 | H84 | sing | 1.09Å | 1.10Å | |
| C36 | H85 | sing | 1.09Å | 1.10Å | |
| C37 | H86 | sing | 1.09Å | 1.10Å | |
| C37 | H87 | sing | 1.09Å | 1.10Å | |
| C38 | H88 | sing | 1.09Å | 1.10Å | |
| C38 | H89 | sing | 1.09Å | 1.10Å | |
| C39 | H90 | sing | 1.09Å | 1.10Å | |
| C39 | H91 | sing | 1.09Å | 1.10Å | |
| C40 | H92 | sing | 1.09Å | 1.10Å | |
| C40 | H93 | sing | 1.09Å | 1.10Å | |
| C40 | H94 | sing | 1.09Å | 1.10Å | |
| C18 | H51 | sing | 1.09Å | 1.10Å | |
| C19 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 109.8° | 109.5° |
| C6 | C7 | C8 | 109.3° | 109.5° |
| C7 | C6 | H29 | 109.4° | 109.5° |
| C7 | C6 | H30 | 109.4° | 109.5° |
| C6 | C7 | H31 | 109.5° | 109.4° |
| C6 | C7 | H32 | 109.5° | 109.4° |
| C6 | C5 | C4 | 105.5° | 109.5° |
| C6 | C5 | H27 | 110.4° | 109.5° |
| C6 | C5 | H28 | 110.4° | 109.4° |
| C5 | C6 | H29 | 109.4° | 109.5° |
| C5 | C6 | H30 | 109.4° | 109.4° |
| C3 | C4 | C5 | 109.9° | 109.5° |
| C4 | C3 | C2 | 115.8° | 109.5° |
| C4 | C3 | H23 | 107.9° | 109.4° |
| C4 | C3 | H24 | 107.9° | 109.5° |
| C3 | C4 | H25 | 109.4° | 109.5° |
| C3 | C4 | H26 | 109.4° | 109.5° |
| C5 | C4 | H25 | 109.3° | 109.5° |
| C5 | C4 | H26 | 109.4° | 109.5° |
| C4 | C5 | H27 | 110.5° | 109.5° |
| C4 | C5 | H28 | 110.5° | 109.5° |
| C7 | C8 | C9 | 109.2° | 109.5° |
| C8 | C7 | H31 | 109.5° | 109.5° |
| C8 | C7 | H32 | 109.5° | 109.5° |
| C7 | C8 | H33 | 109.5° | 109.5° |
| C7 | C8 | H34 | 109.5° | 109.5° |
| C3 | C2 | C1 | 117.1° | 120.0° |
| C3 | C2 | H22 | 121.5° | 120.0° |
| C2 | C3 | H23 | 107.9° | 109.5° |
| C2 | C3 | H24 | 107.8° | 109.5° |
| C12 | C11 | C10 | 110.4° | 109.5° |
| C11 | C12 | C13 | 112.3° | 109.5° |
| C12 | C11 | H39 | 109.2° | 109.5° |
| C12 | C11 | H40 | 109.2° | 109.5° |
| C11 | C12 | H41 | 108.8° | 109.5° |
| C11 | C12 | H42 | 108.8° | 109.5° |
| C11 | C10 | C9 | 110.3° | 109.5° |
| C11 | C10 | H37 | 109.3° | 109.5° |
| C11 | C10 | H38 | 109.3° | 109.5° |
| C10 | C11 | H39 | 109.2° | 109.5° |
| C10 | C11 | H40 | 109.2° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | H33 | 109.5° | 109.4° |
| C9 | C8 | H34 | 109.5° | 109.4° |
| C8 | C9 | H35 | 109.0° | 109.5° |
| C8 | C9 | H36 | 109.0° | 109.4° |
| C10 | C9 | H35 | 109.0° | 109.5° |
| C10 | C9 | H36 | 109.1° | 109.5° |
| C9 | C10 | H37 | 109.3° | 109.5° |
| C9 | C10 | H38 | 109.3° | 109.4° |
| C2 | C1 | C | 124.0° | 120.0° |
| C2 | C1 | H2 | 118.0° | 120.0° |
| C1 | C2 | H22 | 121.5° | 120.0° |
| C12 | C13 | C14 | 111.4° | 109.5° |
| C13 | C12 | H41 | 108.8° | 109.5° |
| C13 | C12 | H42 | 108.8° | 109.5° |
| C12 | C13 | H43 | 109.0° | 109.5° |
| C12 | C13 | H44 | 109.0° | 109.5° |
| O | C | C1 | 104.8° | 109.5° |
| O | C | C16 | 115.0° | 109.4° |
| O | C | H20 | 111.1° | 109.5° |
| C | O | H21 | 109.5° | 114.0° |
| C1 | C | C16 | 106.8° | 109.5° |
| C | C1 | H2 | 118.0° | 120.0° |
| C1 | C | H20 | 109.6° | 109.5° |
| C | C16 | N | 105.4° | 109.5° |
| C | C16 | C41 | 108.0° | 109.5° |
| C | C16 | H19 | 111.0° | 109.5° |
| C16 | C | H20 | 109.2° | 109.5° |
| C15 | C14 | C13 | 110.7° | 109.5° |
| C15 | C14 | H45 | 109.2° | 109.4° |
| C15 | C14 | H46 | 109.1° | 109.4° |
| C14 | C15 | H47 | 109.5° | 109.5° |
| C14 | C15 | H48 | 109.4° | 109.5° |
| C14 | C15 | H49 | 109.5° | 109.5° |
| C14 | C13 | H43 | 109.0° | 109.5° |
| C14 | C13 | H44 | 109.0° | 109.4° |
| C13 | C14 | H45 | 109.2° | 109.5° |
| C13 | C14 | H46 | 109.2° | 109.5° |
| C40 | C39 | C38 | 115.0° | 109.4° |
| C40 | C39 | H90 | 108.1° | 109.5° |
| C40 | C39 | H91 | 108.1° | 109.5° |
| C39 | C40 | H92 | 109.5° | 109.4° |
| C39 | C40 | H93 | 109.5° | 109.4° |
| C39 | C40 | H94 | 109.5° | 109.5° |
| N | C16 | C41 | 109.9° | 109.5° |
| C16 | N | C17 | 130.2° | 120.0° |
| C16 | N | H1 | 114.9° | 120.0° |
| N | C16 | H19 | 111.6° | 109.5° |
| C16 | C41 | O2 | 111.2° | 109.5° |
| C16 | C41 | H17 | 109.1° | 109.5° |
| C16 | C41 | H18 | 109.1° | 109.4° |
| C41 | C16 | H19 | 110.8° | 109.4° |
| N | C17 | C18 | 115.4° | 120.0° |
| N | C17 | O1 | 123.5° | 120.0° |
| C17 | N | H1 | 114.9° | 120.0° |
| C41 | O2 | P | 121.5° | 123.0° |
| O2 | C41 | H17 | 109.0° | 109.5° |
| O2 | C41 | H18 | 109.0° | 109.5° |
| C18 | C17 | O1 | 121.1° | 120.0° |
| C17 | C18 | C19 | 112.5° | 109.5° |
| C17 | C18 | H50 | 108.7° | 109.4° |
| C17 | C18 | H51 | 108.7° | 109.5° |
| C39 | C38 | C37 | 110.7° | 109.5° |
| C39 | C38 | H88 | 109.2° | 109.5° |
| C39 | C38 | H89 | 109.2° | 109.5° |
| C38 | C39 | H90 | 108.1° | 109.5° |
| C38 | C39 | H91 | 108.1° | 109.5° |
| C18 | C19 | C20 | 112.8° | 109.4° |
| C19 | C18 | H50 | 108.7° | 109.5° |
| C18 | C19 | H52 | 108.6° | 109.5° |
| C19 | C18 | H51 | 108.7° | 109.4° |
| C18 | C19 | H53 | 108.6° | 109.4° |
| O2 | P | O5 | 109.6° | 109.4° |
| O2 | P | O4 | 106.7° | 109.5° |
| O2 | P | O3 | 105.8° | 109.5° |
| C20 | C21 | C22 | 113.7° | 109.4° |
| C21 | C20 | C19 | 109.8° | 109.4° |
| C21 | C20 | H54 | 109.4° | 109.4° |
| C21 | C20 | H55 | 109.4° | 109.5° |
| C20 | C21 | H56 | 108.4° | 109.5° |
| C20 | C21 | H57 | 108.4° | 109.5° |
| C21 | C22 | C23 | 110.1° | 109.4° |
| C22 | C21 | H56 | 108.4° | 109.4° |
| C22 | C21 | H57 | 108.4° | 109.5° |
| C21 | C22 | H58 | 109.3° | 109.4° |
| C21 | C22 | H59 | 109.3° | 109.5° |
| C20 | C19 | H52 | 108.6° | 109.5° |
| C19 | C20 | H54 | 109.4° | 109.5° |
| C19 | C20 | H55 | 109.4° | 109.5° |
| C20 | C19 | H53 | 108.6° | 109.5° |
| C22 | C23 | C24 | 111.3° | 109.4° |
| C23 | C22 | H58 | 109.3° | 109.5° |
| C23 | C22 | H59 | 109.3° | 109.5° |
| C22 | C23 | H60 | 109.0° | 109.5° |
| C22 | C23 | H61 | 109.0° | 109.5° |
| C23 | C24 | C25 | 111.5° | 109.4° |
| C24 | C23 | H60 | 109.0° | 109.5° |
| C24 | C23 | H61 | 109.0° | 109.4° |
| C23 | C24 | H62 | 109.0° | 109.5° |
| C23 | C24 | H63 | 109.0° | 109.4° |
| C38 | C37 | C36 | 116.5° | 109.5° |
| C38 | C37 | H86 | 107.7° | 109.5° |
| C38 | C37 | H87 | 107.7° | 109.4° |
| C37 | C38 | H88 | 109.2° | 109.5° |
| C37 | C38 | H89 | 109.2° | 109.4° |
| O5 | P | O4 | 95.0° | 109.5° |
| O5 | P | O3 | 133.3° | 109.5° |
| O4 | P | O3 | 103.1° | 109.5° |
| P | O4 | C42 | 117.5° | 123.0° |
| P | O3 | H3 | 109.5° | 114.0° |
| O4 | C42 | C43 | 107.6° | 109.5° |
| O4 | C42 | H4 | 109.9° | 109.5° |
| O4 | C42 | H5 | 109.9° | 109.5° |
| C24 | C25 | C26 | 111.1° | 109.4° |
| C25 | C24 | H62 | 109.0° | 109.5° |
| C25 | C24 | H63 | 109.0° | 109.5° |
| C24 | C25 | H64 | 109.1° | 109.5° |
| C24 | C25 | H65 | 109.1° | 109.5° |
| C25 | C26 | C27 | 109.1° | 109.4° |
| C26 | C25 | H64 | 109.1° | 109.5° |
| C26 | C25 | H65 | 109.0° | 109.4° |
| C25 | C26 | H66 | 109.6° | 109.5° |
| C25 | C26 | H67 | 109.6° | 109.4° |
| C26 | C27 | C28 | 111.8° | 109.4° |
| C27 | C26 | H66 | 109.6° | 109.5° |
| C27 | C26 | H67 | 109.6° | 109.5° |
| C26 | C27 | H68 | 108.9° | 109.5° |
| C26 | C27 | H69 | 108.9° | 109.5° |
| C27 | C28 | C29 | 113.0° | 109.4° |
| C28 | C27 | H68 | 108.9° | 109.5° |
| C28 | C27 | H69 | 108.9° | 109.4° |
| C27 | C28 | H70 | 108.6° | 109.5° |
| C27 | C28 | H71 | 108.6° | 109.4° |
| C37 | C36 | C35 | 107.4° | 109.5° |
| C37 | C36 | H84 | 110.0° | 109.5° |
| C37 | C36 | H85 | 110.0° | 109.5° |
| C36 | C37 | H86 | 107.7° | 109.5° |
| C36 | C37 | H87 | 107.7° | 109.5° |
| C42 | C43 | N1 | 106.5° | 109.5° |
| C43 | C42 | H4 | 110.0° | 109.5° |
| C43 | C42 | H5 | 109.9° | 109.5° |
| C42 | C43 | H6 | 110.2° | 109.5° |
| C42 | C43 | H7 | 110.2° | 109.5° |
| C28 | C29 | C30 | 111.9° | 109.4° |
| C29 | C28 | H70 | 108.5° | 109.5° |
| C29 | C28 | H71 | 108.6° | 109.5° |
| C28 | C29 | H72 | 108.9° | 109.5° |
| C28 | C29 | H73 | 108.9° | 109.5° |
| C36 | C35 | C34 | 113.5° | 109.5° |
| C36 | C35 | H82 | 108.5° | 109.5° |
| C36 | C35 | H83 | 108.5° | 109.5° |
| C35 | C36 | H84 | 110.0° | 109.5° |
| C35 | C36 | H85 | 110.0° | 109.5° |
| C43 | N1 | C44 | 109.2° | 109.5° |
| C43 | N1 | C46 | 110.7° | 109.5° |
| C43 | N1 | C45 | 109.7° | 109.5° |
| N1 | C43 | H6 | 110.2° | 109.5° |
| N1 | C43 | H7 | 110.2° | 109.4° |
| C44 | N1 | C46 | 107.4° | 109.5° |
| C44 | N1 | C45 | 109.7° | 109.4° |
| N1 | C44 | H14 | 109.5° | 109.4° |
| N1 | C44 | H15 | 109.4° | 109.5° |
| N1 | C44 | H16 | 109.4° | 109.5° |
| C29 | C30 | C31 | 108.4° | 109.5° |
| C30 | C29 | H72 | 108.9° | 109.5° |
| C30 | C29 | H73 | 108.9° | 109.5° |
| C29 | C30 | H74 | 109.8° | 109.5° |
| C29 | C30 | H75 | 109.8° | 109.5° |
| C30 | C31 | C32 | 122.1° | 120.0° |
| C31 | C30 | H74 | 109.8° | 109.4° |
| C31 | C30 | H75 | 109.7° | 109.4° |
| C30 | C31 | H76 | 118.9° | 120.0° |
| C46 | N1 | C45 | 110.2° | 109.5° |
| N1 | C46 | H8 | 109.5° | 109.5° |
| N1 | C46 | H9 | 109.5° | 109.5° |
| N1 | C46 | H10 | 109.4° | 109.5° |
| N1 | C45 | H11 | 109.5° | 109.5° |
| N1 | C45 | H12 | 109.5° | 109.5° |
| N1 | C45 | H13 | 109.4° | 109.5° |
| C35 | C34 | C33 | 110.5° | 109.4° |
| C35 | C34 | H80 | 109.2° | 109.5° |
| C35 | C34 | H81 | 109.2° | 109.5° |
| C34 | C35 | H82 | 108.4° | 109.5° |
| C34 | C35 | H83 | 108.5° | 109.4° |
| C31 | C32 | C33 | 124.5° | 120.0° |
| C32 | C31 | H76 | 118.9° | 120.0° |
| C31 | C32 | H77 | 117.7° | 120.0° |
| C34 | C33 | C32 | 110.1° | 109.4° |
| C34 | C33 | H78 | 109.3° | 109.5° |
| C34 | C33 | H79 | 109.3° | 109.5° |
| C33 | C34 | H80 | 109.2° | 109.5° |
| C33 | C34 | H81 | 109.2° | 109.4° |
| C33 | C32 | H77 | 117.8° | 120.0° |
| C32 | C33 | H78 | 109.3° | 109.5° |
| C32 | C33 | H79 | 109.3° | 109.4° |
| H4 | C42 | H5 | 109.5° | 109.4° |
| H6 | C43 | H7 | 109.5° | 109.4° |
| H8 | C46 | H9 | 109.4° | 109.4° |
| H8 | C46 | H10 | 109.5° | 109.5° |
| H9 | C46 | H10 | 109.5° | 109.5° |
| H11 | C45 | H12 | 109.5° | 109.5° |
| H11 | C45 | H13 | 109.5° | 109.4° |
| H12 | C45 | H13 | 109.5° | 109.5° |
| H14 | C44 | H15 | 109.5° | 109.5° |
| H14 | C44 | H16 | 109.4° | 109.5° |
| H15 | C44 | H16 | 109.5° | 109.5° |
| H17 | C41 | H18 | 109.4° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H25 | C4 | H26 | 109.5° | 109.4° |
| H27 | C5 | H28 | 109.5° | 109.5° |
| H29 | C6 | H30 | 109.4° | 109.5° |
| H31 | C7 | H32 | 109.5° | 109.4° |
| H33 | C8 | H34 | 109.5° | 109.4° |
| H35 | C9 | H36 | 109.5° | 109.5° |
| H37 | C10 | H38 | 109.5° | 109.5° |
| H39 | C11 | H40 | 109.5° | 109.4° |
| H41 | C12 | H42 | 109.5° | 109.4° |
| H43 | C13 | H44 | 109.5° | 109.5° |
| H45 | C14 | H46 | 109.5° | 109.5° |
| H47 | C15 | H48 | 109.5° | 109.4° |
| H47 | C15 | H49 | 109.5° | 109.5° |
| H48 | C15 | H49 | 109.5° | 109.5° |
| H50 | C18 | H51 | 109.5° | 109.5° |
| H52 | C19 | H53 | 109.5° | 109.5° |
| H54 | C20 | H55 | 109.4° | 109.5° |
| H56 | C21 | H57 | 109.5° | 109.5° |
| H58 | C22 | H59 | 109.5° | 109.5° |
| H60 | C23 | H61 | 109.5° | 109.5° |
| H62 | C24 | H63 | 109.5° | 109.5° |
| H64 | C25 | H65 | 109.5° | 109.5° |
| H66 | C26 | H67 | 109.4° | 109.5° |
| H68 | C27 | H69 | 109.4° | 109.5° |
| H70 | C28 | H71 | 109.5° | 109.5° |
| H72 | C29 | H73 | 109.5° | 109.5° |
| H74 | C30 | H75 | 109.5° | 109.5° |
| H78 | C33 | H79 | 109.5° | 109.5° |
| H80 | C34 | H81 | 109.5° | 109.5° |
| H82 | C35 | H83 | 109.5° | 109.5° |
| H84 | C36 | H85 | 109.5° | 109.5° |
| H86 | C37 | H87 | 109.5° | 109.5° |
| H88 | C38 | H89 | 109.5° | 109.5° |
| H90 | C39 | H91 | 109.5° | 109.5° |
| H92 | C40 | H93 | 109.5° | 109.5° |
| H92 | C40 | H94 | 109.5° | 109.5° |
| H93 | C40 | H94 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H29 | 120.1° | 120.1° |
| C7 | C6 | C5 | H30 | 120.1° | 120.0° |
| C7 | C6 | C5 | C4 | 110.4° | 180.0° |
| C6 | C7 | C8 | H31 | 120.0° | 120.0° |
| C6 | C7 | C8 | H32 | 119.9° | 120.0° |
| C6 | C7 | C8 | C9 | 143.6° | NaN° |
| C7 | C6 | C5 | H27 | 130.2° | 59.9° |
| C7 | C6 | C5 | H28 | 9.0° | 60.0° |
| C7 | C6 | H29 | H30 | 119.9° | 120.0° |
| C6 | C7 | H31 | H32 | 120.1° | 119.9° |
| C6 | C7 | C8 | H33 | 96.4° | 60.0° |
| C6 | C7 | C8 | H34 | 23.7° | 60.0° |
| C6 | C5 | C4 | C3 | 140.2° | 179.9° |
| C6 | C5 | C4 | H27 | 119.4° | 120.1° |
| C6 | C5 | C4 | H28 | 119.4° | 119.9° |
| C5 | C6 | C7 | C8 | 71.2° | 180.0° |
| C6 | C5 | C4 | H25 | 20.1° | 59.9° |
| C6 | C5 | C4 | H26 | 99.8° | 60.0° |
| C6 | C5 | H27 | H28 | 121.8° | 119.9° |
| C5 | C6 | H29 | H30 | 119.8° | 119.9° |
| C5 | C6 | C7 | H31 | 168.8° | 59.9° |
| C5 | C6 | C7 | H32 | 48.8° | 60.0° |
| C3 | C4 | C5 | H25 | 120.1° | 120.0° |
| C3 | C4 | C5 | H26 | 120.1° | 120.1° |
| C4 | C3 | C2 | H23 | 120.9° | 119.9° |
| C4 | C3 | C2 | H24 | 120.9° | 120.1° |
| C4 | C3 | C2 | C1 | 151.3° | 127.1° |
| C4 | C3 | C2 | H22 | 28.6° | 52.9° |
| C4 | C3 | H23 | H24 | 117.1° | 120.0° |
| C3 | C4 | H25 | H26 | 119.8° | 120.0° |
| C3 | C4 | C5 | H27 | 20.8° | 60.0° |
| C3 | C4 | C5 | H28 | 100.5° | 60.0° |
| C5 | C4 | C3 | C2 | 101.8° | 180.0° |
| C5 | C4 | C3 | H23 | 137.2° | 60.0° |
| C5 | C4 | C3 | H24 | 19.1° | 60.0° |
| C5 | C4 | H25 | H26 | 119.8° | 120.0° |
| C4 | C5 | H27 | H28 | 121.9° | 120.0° |
| C4 | C5 | C6 | H29 | 9.6° | 59.9° |
| C4 | C5 | C6 | H30 | 129.5° | 60.0° |
| C7 | C8 | C9 | H33 | 120.0° | 120.1° |
| C7 | C8 | C9 | H34 | 120.0° | 120.1° |
| C7 | C8 | C9 | C10 | 142.4° | 180.0° |
| C8 | C7 | C6 | H29 | 168.8° | 60.0° |
| C8 | C7 | C6 | H30 | 48.9° | 60.0° |
| C8 | C7 | H31 | H32 | 120.1° | 120.1° |
| C7 | C8 | H33 | H34 | 120.1° | 120.1° |
| C7 | C8 | C9 | H35 | 22.2° | 60.0° |
| C7 | C8 | C9 | H36 | 97.3° | 60.0° |
| C3 | C2 | C1 | H22 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.9° | 7.6° |
| C3 | C2 | C1 | H2 | 179.1° | 172.4° |
| C2 | C3 | H23 | H24 | 117.1° | 120.0° |
| C2 | C3 | C4 | H25 | 138.1° | 60.0° |
| C2 | C3 | C4 | H26 | 18.2° | 59.9° |
| C12 | C11 | C10 | H39 | 120.1° | 120.0° |
| C12 | C11 | C10 | H40 | 120.1° | 120.0° |
| C12 | C11 | C10 | C9 | 162.1° | 180.0° |
| C11 | C12 | C13 | H41 | 120.4° | 120.0° |
| C11 | C12 | C13 | H42 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 163.0° | 180.0° |
| C12 | C11 | C10 | H37 | 77.8° | 60.0° |
| C12 | C11 | C10 | H38 | 41.9° | 60.0° |
| C12 | C11 | H39 | H40 | 119.6° | 120.0° |
| C11 | C12 | H41 | H42 | 118.7° | 120.0° |
| C11 | C12 | C13 | H43 | 76.7° | 60.0° |
| C11 | C12 | C13 | H44 | 42.7° | 60.0° |
| C11 | C10 | C9 | C8 | 57.3° | 180.0° |
| C11 | C10 | C9 | H37 | 120.1° | 120.1° |
| C11 | C10 | C9 | H38 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 21.9° | NaN° |
| C11 | C10 | C9 | H35 | 62.9° | 59.9° |
| C11 | C10 | C9 | H36 | 177.6° | 60.1° |
| C11 | C10 | H37 | H38 | 119.6° | 120.0° |
| C10 | C11 | H39 | H40 | 119.6° | 120.0° |
| C10 | C11 | C12 | H41 | 142.3° | 59.9° |
| C10 | C11 | C12 | H42 | 98.5° | 60.0° |
| C8 | C9 | C10 | H35 | 120.2° | 120.1° |
| C8 | C9 | C10 | H36 | 120.3° | 119.9° |
| C9 | C8 | C7 | H31 | 23.7° | 60.0° |
| C9 | C8 | C7 | H32 | 96.4° | 60.0° |
| C9 | C8 | H33 | H34 | 120.1° | 119.9° |
| C8 | C9 | H35 | H36 | 119.2° | 119.9° |
| C8 | C9 | C10 | H37 | 62.8° | 59.9° |
| C8 | C9 | C10 | H38 | 177.4° | 60.0° |
| C10 | C9 | C8 | H33 | 97.6° | 59.9° |
| C10 | C9 | C8 | H34 | 22.4° | 60.0° |
| C10 | C9 | H35 | H36 | 119.2° | 120.0° |
| C9 | C10 | H37 | H38 | 119.7° | 119.9° |
| C9 | C10 | C11 | H39 | 41.9° | 59.9° |
| C9 | C10 | C11 | H40 | 77.8° | 60.0° |
| C2 | C1 | C | O | 115.3° | 112.9° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | C16 | 122.3° | 127.2° |
| C2 | C1 | C | H20 | 4.0° | 7.1° |
| C1 | C2 | C3 | H23 | 87.7° | 112.9° |
| C1 | C2 | C3 | H24 | 30.4° | 7.1° |
| C12 | C13 | C14 | C15 | 75.7° | 180.0° |
| C12 | C13 | C14 | H43 | 120.3° | 120.0° |
| C12 | C13 | C14 | H44 | 120.3° | 120.0° |
| C13 | C12 | C11 | H39 | 142.0° | 59.9° |
| C13 | C12 | C11 | H40 | 98.2° | 60.0° |
| C13 | C12 | H41 | H42 | 118.7° | 120.0° |
| C12 | C13 | H43 | H44 | 119.1° | 120.0° |
| C12 | C13 | C14 | H45 | 44.4° | 60.0° |
| C12 | C13 | C14 | H46 | 164.1° | 60.1° |
| O | C | C1 | C16 | 122.4° | 119.9° |
| O | C | C1 | H20 | 119.3° | 120.0° |
| O | C | C16 | H20 | 125.7° | 120.0° |
| O | C | C16 | N | 161.0° | 60.0° |
| O | C | C16 | C41 | 43.6° | 60.0° |
| O | C | C1 | H2 | 64.7° | 67.1° |
| O | C | C16 | H19 | 78.0° | 180.0° |
| C1 | C | C16 | H20 | 118.5° | 120.0° |
| C1 | C | C16 | N | 45.2° | 60.0° |
| C1 | C | C16 | C41 | 72.3° | 180.0° |
| C1 | C | C16 | H19 | 166.2° | 60.1° |
| C1 | C | O | H21 | 180.0° | 60.0° |
| C | C1 | C2 | H22 | 179.1° | 172.3° |
| C | C16 | N | C41 | 116.1° | 120.0° |
| C | C16 | N | H19 | 120.6° | 120.0° |
| C | C16 | C41 | H19 | 121.7° | 120.0° |
| C | C16 | N | C17 | 134.1° | 155.0° |
| C | C16 | C41 | O2 | 106.1° | 55.0° |
| C | C16 | N | H1 | 45.9° | 24.7° |
| C16 | C | C1 | H2 | 57.7° | 52.9° |
| C | C16 | C41 | H17 | 133.6° | 175.0° |
| C | C16 | C41 | H18 | 14.2° | 65.0° |
| C16 | C | O | H21 | 63.1° | 60.0° |
| C15 | C14 | C13 | H45 | 120.2° | 119.9° |
| C15 | C14 | C13 | H46 | 120.2° | 120.0° |
| C15 | C14 | C13 | H43 | 44.5° | 60.0° |
| C15 | C14 | C13 | H44 | 164.0° | 60.0° |
| C15 | C14 | H45 | H46 | 119.4° | 120.0° |
| C14 | C15 | H47 | H48 | 120.0° | 120.0° |
| C14 | C15 | H47 | H49 | 120.0° | 120.0° |
| C14 | C15 | H48 | H49 | 120.0° | 120.1° |
| C14 | C13 | C12 | H41 | 42.6° | 60.0° |
| C14 | C13 | C12 | H42 | 76.6° | 60.0° |
| C14 | C13 | H43 | H44 | 119.1° | 120.0° |
| C13 | C14 | H45 | H46 | 119.5° | 120.1° |
| C13 | C14 | C15 | H47 | 180.0° | 60.0° |
| C13 | C14 | C15 | H48 | 60.0° | 60.0° |
| C13 | C14 | C15 | H49 | 60.0° | 180.0° |
| C40 | C39 | C38 | H90 | 120.8° | 120.0° |
| C40 | C39 | C38 | H91 | 120.8° | 120.0° |
| C40 | C39 | C38 | C37 | 170.0° | 180.0° |
| C40 | C39 | C38 | H88 | 49.8° | 60.0° |
| C40 | C39 | C38 | H89 | 69.8° | 60.1° |
| C40 | C39 | H90 | H91 | 117.5° | 120.0° |
| C39 | C40 | H92 | H93 | 120.0° | 119.9° |
| C39 | C40 | H92 | H94 | 120.0° | 120.0° |
| C39 | C40 | H93 | H94 | 120.0° | 120.0° |
| N | C16 | C41 | H19 | 123.8° | 120.0° |
| C16 | N | C17 | H1 | 180.0° | 179.7° |
| N | C16 | C41 | O2 | 139.4° | 65.0° |
| C16 | N | C17 | C18 | 177.5° | 179.7° |
| C16 | N | C17 | O1 | 3.4° | 0.3° |
| N | C16 | C41 | H17 | 19.1° | 55.0° |
| N | C16 | C41 | H18 | 100.3° | 175.0° |
| N | C16 | C | H20 | 73.3° | 180.0° |
| C41 | C16 | N | C17 | 109.7° | 85.0° |
| C16 | C41 | O2 | H17 | 120.3° | 120.0° |
| C16 | C41 | O2 | H18 | 120.3° | 120.0° |
| C16 | C41 | O2 | P | 164.1° | 180.0° |
| C41 | C16 | N | H1 | 70.3° | 95.3° |
| C16 | C41 | H17 | H18 | 119.2° | 120.0° |
| C41 | C16 | C | H20 | 169.2° | 60.0° |
| N | C17 | C18 | O1 | 179.1° | 180.0° |
| N | C17 | C18 | C19 | 161.0° | 180.0° |
| C17 | N | C16 | H19 | 13.6° | 35.0° |
| N | C17 | C18 | H50 | 40.5° | 60.0° |
| N | C17 | C18 | H51 | 78.6° | 60.0° |
| C41 | O2 | P | O5 | 131.5° | 55.0° |
| C41 | O2 | P | O4 | 29.8° | 175.0° |
| C41 | O2 | P | O3 | 79.6° | 65.0° |
| O2 | C41 | H17 | H18 | 119.2° | 120.0° |
| O2 | C41 | C16 | H19 | 15.6° | 175.0° |
| C17 | C18 | C19 | H50 | 120.4° | 120.0° |
| C17 | C18 | C19 | H51 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 172.6° | 180.0° |
| C18 | C17 | N | H1 | 2.5° | 0.0° |
| C17 | C18 | H50 | H51 | 118.6° | 120.1° |
| C17 | C18 | C19 | H52 | 66.9° | 60.0° |
| C17 | C18 | C19 | H53 | 52.1° | 60.0° |
| O1 | C17 | C18 | C19 | 19.9° | 0.0° |
| O1 | C17 | N | H1 | 176.6° | 180.0° |
| O1 | C17 | C18 | H50 | 140.4° | 120.0° |
| O1 | C17 | C18 | H51 | 100.5° | 119.9° |
| C39 | C38 | C37 | H88 | 120.2° | 120.1° |
| C39 | C38 | C37 | H89 | 120.2° | 120.0° |
| C39 | C38 | C37 | C36 | 179.3° | 180.0° |
| C39 | C38 | C37 | H86 | 58.3° | 60.0° |
| C39 | C38 | C37 | H87 | 59.6° | 60.0° |
| C39 | C38 | H88 | H89 | 119.5° | 120.0° |
| C38 | C39 | H90 | H91 | 117.5° | 120.0° |
| C38 | C39 | C40 | H92 | 180.0° | 60.0° |
| C38 | C39 | C40 | H93 | 60.0° | 180.0° |
| C38 | C39 | C40 | H94 | 60.0° | 60.0° |
| C18 | C19 | C20 | C21 | 165.3° | 180.0° |
| C18 | C19 | C20 | H52 | 120.5° | 120.0° |
| C18 | C19 | C20 | H53 | 120.5° | 120.0° |
| C19 | C18 | H50 | H51 | 118.7° | 120.0° |
| C18 | C19 | H52 | H53 | 118.5° | 120.0° |
| C18 | C19 | C20 | H54 | 74.7° | 60.0° |
| C18 | C19 | C20 | H55 | 45.2° | 60.0° |
| O2 | P | O5 | O4 | 109.7° | 120.0° |
| O2 | P | O5 | O3 | 137.0° | 120.0° |
| O2 | P | O4 | O3 | 111.2° | 120.0° |
| O2 | P | O4 | C42 | 171.6° | 175.0° |
| O2 | P | O3 | H3 | 138.2° | 60.0° |
| P | O2 | C41 | H17 | 43.8° | 60.0° |
| P | O2 | C41 | H18 | 75.6° | 60.1° |
| C20 | C21 | C22 | H56 | 120.6° | 119.9° |
| C20 | C21 | C22 | H57 | 120.6° | 120.1° |
| C21 | C20 | C19 | H54 | 120.0° | 119.9° |
| C21 | C20 | C19 | H55 | 120.1° | 120.0° |
| C20 | C21 | C22 | C23 | 150.5° | 180.0° |
| C21 | C20 | C19 | H52 | 74.2° | 60.0° |
| C21 | C20 | H54 | H55 | 119.8° | 120.1° |
| C20 | C21 | H56 | H57 | 118.1° | 120.1° |
| C20 | C21 | C22 | H58 | 30.4° | 60.1° |
| C20 | C21 | C22 | H59 | 89.4° | 60.0° |
| C21 | C20 | C19 | H53 | 44.8° | 60.0° |
| C22 | C21 | C20 | C19 | 132.7° | 180.0° |
| C21 | C22 | C23 | H58 | 120.1° | 119.9° |
| C21 | C22 | C23 | H59 | 120.1° | 120.0° |
| C21 | C22 | C23 | C24 | 126.6° | 180.0° |
| C22 | C21 | C20 | H54 | 12.6° | 60.1° |
| C22 | C21 | C20 | H55 | 107.3° | 60.0° |
| C22 | C21 | H56 | H57 | 118.0° | 120.0° |
| C21 | C22 | H58 | H59 | 119.7° | 120.0° |
| C21 | C22 | C23 | H60 | 6.3° | 60.0° |
| C21 | C22 | C23 | H61 | 113.2° | 60.0° |
| C20 | C19 | C18 | H50 | 52.1° | 60.0° |
| C20 | C19 | H52 | H53 | 118.4° | 120.1° |
| C19 | C20 | H54 | H55 | 119.8° | 120.0° |
| C19 | C20 | C21 | H56 | 12.0° | 60.1° |
| C19 | C20 | C21 | H57 | 106.7° | 60.0° |
| C20 | C19 | C18 | H51 | 67.0° | 60.0° |
| C22 | C23 | C24 | H60 | 120.3° | 120.0° |
| C22 | C23 | C24 | H61 | 120.3° | 120.0° |
| C22 | C23 | C24 | C25 | 136.5° | 180.0° |
| C23 | C22 | C21 | H56 | 88.9° | 60.0° |
| C23 | C22 | C21 | H57 | 29.8° | 60.0° |
| C23 | C22 | H58 | H59 | 119.7° | 120.0° |
| C22 | C23 | H60 | H61 | 119.2° | 120.0° |
| C22 | C23 | C24 | H62 | 16.2° | 60.0° |
| C22 | C23 | C24 | H63 | 103.2° | 60.0° |
| C23 | C24 | C25 | H62 | 120.3° | 120.0° |
| C23 | C24 | C25 | H63 | 120.3° | 120.0° |
| C23 | C24 | C25 | C26 | 144.5° | 180.0° |
| C24 | C23 | C22 | H58 | 113.4° | 60.0° |
| C24 | C23 | C22 | H59 | 6.5° | 60.0° |
| C24 | C23 | H60 | H61 | 119.1° | 120.0° |
| C23 | C24 | H62 | H63 | 119.1° | 120.0° |
| C23 | C24 | C25 | H64 | 24.2° | 60.0° |
| C23 | C24 | C25 | H65 | 95.3° | 60.0° |
| C38 | C37 | C36 | H86 | 121.0° | 120.0° |
| C38 | C37 | C36 | H87 | 121.0° | 120.0° |
| C38 | C37 | C36 | C35 | 166.6° | 180.0° |
| C38 | C37 | C36 | H84 | 73.8° | 60.0° |
| C38 | C37 | C36 | H85 | 46.9° | 60.0° |
| C38 | C37 | H86 | H87 | 116.8° | 120.0° |
| C37 | C38 | H88 | H89 | 119.4° | 119.9° |
| C37 | C38 | C39 | H90 | 69.2° | 60.0° |
| C37 | C38 | C39 | H91 | 49.2° | 60.0° |
| O5 | P | O4 | O3 | 136.6° | 120.1° |
| O5 | P | O4 | C42 | 59.4° | 55.0° |
| O5 | P | O3 | H3 | 0.0° | 180.0° |
| P | O4 | C42 | C43 | 117.0° | 180.0° |
| O4 | P | O3 | H3 | 110.0° | 60.0° |
| P | O4 | C42 | H4 | 123.2° | 60.0° |
| P | O4 | C42 | H5 | 2.7° | 60.0° |
| O3 | P | O4 | C42 | 77.2° | 65.0° |
| O4 | C42 | C43 | H4 | 119.7° | 120.0° |
| O4 | C42 | C43 | H5 | 119.7° | 120.0° |
| O4 | C42 | C43 | N1 | 178.8° | 66.7° |
| O4 | C42 | H4 | H5 | 120.9° | 120.0° |
| O4 | C42 | C43 | H6 | 59.3° | 173.3° |
| O4 | C42 | C43 | H7 | 61.6° | 53.3° |
| C24 | C25 | C26 | H64 | 120.3° | 120.0° |
| C24 | C25 | C26 | H65 | 120.2° | 120.0° |
| C24 | C25 | C26 | C27 | 176.6° | 180.0° |
| C25 | C24 | C23 | H60 | 103.2° | 60.0° |
| C25 | C24 | C23 | H61 | 16.2° | 60.0° |
| C25 | C24 | H62 | H63 | 119.1° | 120.0° |
| C24 | C25 | H64 | H65 | 119.3° | 120.0° |
| C24 | C25 | C26 | H66 | 56.6° | 60.0° |
| C24 | C25 | C26 | H67 | 63.5° | 60.0° |
| C25 | C26 | C27 | H66 | 120.0° | 120.0° |
| C25 | C26 | C27 | H67 | 119.9° | 120.0° |
| C25 | C26 | C27 | C28 | 165.6° | 180.0° |
| C26 | C25 | C24 | H62 | 95.2° | 60.0° |
| C26 | C25 | C24 | H63 | 24.2° | 60.0° |
| C26 | C25 | H64 | H65 | 119.2° | 120.0° |
| C25 | C26 | H66 | H67 | 120.1° | 120.0° |
| C25 | C26 | C27 | H68 | 74.0° | 60.0° |
| C25 | C26 | C27 | H69 | 45.3° | 60.0° |
| C26 | C27 | C28 | H68 | 120.3° | 120.0° |
| C26 | C27 | C28 | H69 | 120.4° | 120.0° |
| C26 | C27 | C28 | C29 | 139.4° | 180.0° |
| C27 | C26 | C25 | H64 | 63.2° | 60.0° |
| C27 | C26 | C25 | H65 | 56.3° | 60.0° |
| C27 | C26 | H66 | H67 | 120.2° | 120.0° |
| C26 | C27 | H68 | H69 | 118.9° | 120.0° |
| C26 | C27 | C28 | H70 | 18.9° | 60.0° |
| C26 | C27 | C28 | H71 | 100.1° | 60.0° |
| C27 | C28 | C29 | H70 | 120.5° | 120.0° |
| C27 | C28 | C29 | H71 | 120.5° | 120.0° |
| C27 | C28 | C29 | C30 | 171.9° | 180.0° |
| C28 | C27 | C26 | H66 | 45.7° | 60.0° |
| C28 | C27 | C26 | H67 | 74.4° | 60.0° |
| C28 | C27 | H68 | H69 | 118.9° | 120.0° |
| C27 | C28 | H70 | H71 | 118.4° | 120.0° |
| C27 | C28 | C29 | H72 | 67.8° | 60.0° |
| C27 | C28 | C29 | H73 | 51.5° | 60.0° |
| C37 | C36 | C35 | H84 | 119.7° | 120.0° |
| C37 | C36 | C35 | H85 | 119.7° | 120.0° |
| C37 | C36 | C35 | C34 | 174.2° | 180.0° |
| C37 | C36 | C35 | H82 | 53.6° | 60.0° |
| C37 | C36 | C35 | H83 | 65.2° | 60.0° |
| C37 | C36 | H84 | H85 | 120.9° | 120.0° |
| C36 | C37 | H86 | H87 | 116.8° | 120.0° |
| C36 | C37 | C38 | H88 | 60.5° | 60.0° |
| C36 | C37 | C38 | H89 | 59.1° | 60.0° |
| C42 | C43 | N1 | H6 | 119.5° | 120.1° |
| C42 | C43 | N1 | H7 | 119.5° | 120.0° |
| C42 | C43 | N1 | C44 | 32.7° | 64.5° |
| C42 | C43 | N1 | C46 | 150.8° | 55.5° |
| C42 | C43 | N1 | C45 | 87.4° | 175.5° |
| C43 | C42 | H4 | H5 | 120.9° | 120.0° |
| C42 | C43 | H6 | H7 | 121.3° | 120.0° |
| C28 | C29 | C30 | H72 | 120.3° | 120.0° |
| C28 | C29 | C30 | H73 | 120.4° | 120.0° |
| C28 | C29 | C30 | C31 | 66.3° | 180.0° |
| C29 | C28 | C27 | H68 | 100.3° | 60.0° |
| C29 | C28 | C27 | H69 | 19.0° | 60.0° |
| C29 | C28 | H70 | H71 | 118.3° | 120.0° |
| C28 | C29 | H72 | H73 | 118.9° | 120.0° |
| C28 | C29 | C30 | H74 | 53.6° | 60.0° |
| C28 | C29 | C30 | H75 | 173.9° | 60.0° |
| C36 | C35 | C34 | H82 | 120.6° | 120.0° |
| C36 | C35 | C34 | H83 | 120.6° | 120.0° |
| C36 | C35 | C34 | C33 | 116.3° | 180.0° |
| C36 | C35 | C34 | H80 | 123.5° | 60.0° |
| C36 | C35 | C34 | H81 | 3.9° | 60.0° |
| C36 | C35 | H82 | H83 | 118.2° | 120.0° |
| C35 | C36 | H84 | H85 | 121.0° | 120.0° |
| C35 | C36 | C37 | H86 | 45.5° | 60.0° |
| C35 | C36 | C37 | H87 | 72.4° | 60.0° |
| C43 | N1 | C44 | C46 | 120.1° | 120.0° |
| C43 | N1 | C44 | C45 | 120.2° | 120.0° |
| C43 | N1 | C46 | C45 | 121.5° | 120.0° |
| N1 | C43 | C42 | H4 | 61.5° | 53.4° |
| N1 | C43 | C42 | H5 | 59.1° | 173.3° |
| N1 | C43 | H6 | H7 | 121.4° | 120.0° |
| C43 | N1 | C46 | H8 | 180.0° | 60.0° |
| C43 | N1 | C46 | H9 | 60.0° | 180.0° |
| C43 | N1 | C46 | H10 | 60.0° | 60.0° |
| C43 | N1 | C45 | H11 | 180.0° | 60.0° |
| C43 | N1 | C45 | H12 | 60.0° | 180.0° |
| C43 | N1 | C45 | H13 | 60.0° | 60.0° |
| C43 | N1 | C44 | H14 | 180.0° | 74.5° |
| C43 | N1 | C44 | H15 | 60.0° | 165.5° |
| C43 | N1 | C44 | H16 | 60.0° | 45.5° |
| C44 | N1 | C46 | C45 | 119.4° | 119.9° |
| C44 | N1 | C43 | H6 | 152.2° | 175.4° |
| C44 | N1 | C43 | H7 | 86.8° | 55.5° |
| C44 | N1 | C46 | H8 | 60.9° | 179.9° |
| C44 | N1 | C46 | H9 | 179.1° | 60.0° |
| C44 | N1 | C46 | H10 | 59.1° | 60.0° |
| C44 | N1 | C45 | H11 | 60.2° | 60.0° |
| C44 | N1 | C45 | H12 | 59.9° | 60.0° |
| C44 | N1 | C45 | H13 | 179.9° | 180.0° |
| N1 | C44 | H14 | H15 | 120.0° | 120.0° |
| N1 | C44 | H14 | H16 | 120.0° | 120.0° |
| N1 | C44 | H15 | H16 | 120.0° | 120.0° |
| C29 | C30 | C31 | H74 | 119.8° | 120.0° |
| C29 | C30 | C31 | H75 | 119.8° | 120.0° |
| C29 | C30 | C31 | C32 | 173.0° | 127.2° |
| C30 | C29 | C28 | H70 | 51.3° | 60.0° |
| C30 | C29 | C28 | H71 | 67.6° | 60.0° |
| C30 | C29 | H72 | H73 | 118.9° | 120.0° |
| C29 | C30 | H74 | H75 | 120.5° | 120.1° |
| C29 | C30 | C31 | H76 | 7.0° | 52.8° |
| C30 | C31 | C32 | H76 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.5° | 7.5° |
| C31 | C30 | C29 | H72 | 173.4° | 60.0° |
| C31 | C30 | C29 | H73 | 54.1° | 60.0° |
| C31 | C30 | H74 | H75 | 120.5° | 119.9° |
| C30 | C31 | C32 | H77 | 179.5° | 172.5° |
| C46 | N1 | C43 | H6 | 89.7° | 64.6° |
| C46 | N1 | C43 | H7 | 31.3° | 175.5° |
| N1 | C46 | H8 | H9 | 120.0° | 120.0° |
| N1 | C46 | H8 | H10 | 120.0° | 120.0° |
| N1 | C46 | H9 | H10 | 120.0° | 120.0° |
| C46 | N1 | C45 | H11 | 57.9° | 180.0° |
| C46 | N1 | C45 | H12 | 177.9° | 60.0° |
| C46 | N1 | C45 | H13 | 62.1° | 60.1° |
| C46 | N1 | C44 | H14 | 59.9° | 45.5° |
| C46 | N1 | C44 | H15 | 60.1° | 74.5° |
| C46 | N1 | C44 | H16 | 179.9° | 165.5° |
| C45 | N1 | C43 | H6 | 32.1° | 55.4° |
| C45 | N1 | C43 | H7 | 153.0° | 64.5° |
| C45 | N1 | C46 | H8 | 58.5° | 60.0° |
| C45 | N1 | C46 | H9 | 61.5° | 60.0° |
| C45 | N1 | C46 | H10 | 178.5° | 180.0° |
| N1 | C45 | H11 | H12 | 120.0° | 120.0° |
| N1 | C45 | H11 | H13 | 120.0° | 120.0° |
| N1 | C45 | H12 | H13 | 120.0° | 120.0° |
| C45 | N1 | C44 | H14 | 59.8° | 165.5° |
| C45 | N1 | C44 | H15 | 179.9° | 45.5° |
| C45 | N1 | C44 | H16 | 60.2° | 74.6° |
| C35 | C34 | C33 | H80 | 120.2° | 120.1° |
| C35 | C34 | C33 | H81 | 120.1° | 120.0° |
| C35 | C34 | C33 | C32 | 50.3° | 180.0° |
| C35 | C34 | C33 | H78 | 170.4° | 60.0° |
| C35 | C34 | C33 | H79 | 69.8° | 60.0° |
| C35 | C34 | H80 | H81 | 119.5° | 120.0° |
| C34 | C35 | H82 | H83 | 118.2° | 119.9° |
| C34 | C35 | C36 | H84 | 66.1° | 60.0° |
| C34 | C35 | C36 | H85 | 54.5° | 60.0° |
| C31 | C32 | C33 | C34 | 150.4° | 127.1° |
| C31 | C32 | C33 | H77 | 180.0° | 180.0° |
| C32 | C31 | C30 | H74 | 53.2° | 7.1° |
| C32 | C31 | C30 | H75 | 67.2° | 112.8° |
| C31 | C32 | C33 | H78 | 89.6° | 112.8° |
| C31 | C32 | C33 | H79 | 30.3° | 7.1° |
| C34 | C33 | C32 | H78 | 120.1° | 120.0° |
| C34 | C33 | C32 | H79 | 120.1° | 120.0° |
| C34 | C33 | C32 | H77 | 29.6° | 52.9° |
| C34 | C33 | H78 | H79 | 119.7° | 120.1° |
| C33 | C34 | H80 | H81 | 119.5° | 120.0° |
| C33 | C34 | C35 | H82 | 4.3° | 60.0° |
| C33 | C34 | C35 | H83 | 123.1° | 60.0° |
| C33 | C32 | C31 | H76 | 179.5° | 172.5° |
| C32 | C33 | H78 | H79 | 119.7° | 120.0° |
| C32 | C33 | C34 | H80 | 69.9° | 59.9° |
| C32 | C33 | C34 | H81 | 170.4° | 60.0° |
| H1 | N | C16 | H19 | 166.4° | 144.8° |
| H2 | C1 | C | H20 | 175.9° | 172.9° |
| H2 | C1 | C2 | H22 | 0.9° | 7.7° |
| H4 | C42 | C43 | H6 | 179.0° | 66.7° |
| H4 | C42 | C43 | H7 | 58.1° | 173.3° |
| H5 | C42 | C43 | H6 | 60.4° | 53.3° |
| H5 | C42 | C43 | H7 | 178.7° | 66.7° |
| H8 | C46 | H9 | H10 | 120.0° | 120.0° |
| H11 | C45 | H12 | H13 | 120.0° | 120.0° |
| H14 | C44 | H15 | H16 | 120.0° | 120.0° |
| H17 | C41 | C16 | H19 | 104.6° | 65.0° |
| H18 | C41 | C16 | H19 | 135.9° | 55.0° |
| H19 | C16 | C | H20 | 47.7° | 60.0° |
| H20 | C | O | H21 | 61.6° | 180.0° |
| H22 | C2 | C3 | H23 | 92.3° | 67.0° |
| H22 | C2 | C3 | H24 | 149.6° | 173.0° |
| H23 | C3 | C4 | H25 | 17.2° | 180.0° |
| H23 | C3 | C4 | H26 | 102.7° | 60.0° |
| H24 | C3 | C4 | H25 | 101.0° | 60.0° |
| H24 | C3 | C4 | H26 | 139.1° | 180.0° |
| H25 | C4 | C5 | H27 | 99.3° | 180.0° |
| H25 | C4 | C5 | H28 | 139.4° | 60.0° |
| H26 | C4 | C5 | H27 | 140.9° | 60.1° |
| H26 | C4 | C5 | H28 | 19.6° | 179.9° |
| H27 | C5 | C6 | H29 | 109.8° | NaN° |
| H27 | C5 | C6 | H30 | 10.1° | 60.0° |
| H28 | C5 | C6 | H29 | 129.0° | 60.0° |
| H28 | C5 | C6 | H30 | 111.1° | 180.0° |
| H29 | C6 | C7 | H31 | 48.8° | 180.0° |
| H29 | C6 | C7 | H32 | 71.3° | 60.1° |
| H30 | C6 | C7 | H31 | 71.1° | 60.0° |
| H30 | C6 | C7 | H32 | 168.9° | 179.9° |
| H31 | C7 | C8 | H33 | 143.6° | 180.0° |
| H31 | C7 | C8 | H34 | 96.3° | 60.0° |
| H32 | C7 | C8 | H33 | 23.5° | 60.0° |
| H32 | C7 | C8 | H34 | 143.6° | 180.0° |
| H33 | C8 | C9 | H35 | 142.1° | 180.0° |
| H33 | C8 | C9 | H36 | 22.7° | 60.1° |
| H34 | C8 | C9 | H35 | 97.8° | 60.1° |
| H34 | C8 | C9 | H36 | 142.7° | 179.9° |
| H35 | C9 | C10 | H37 | 176.9° | 180.0° |
| H35 | C9 | C10 | H38 | 57.2° | 60.0° |
| H36 | C9 | C10 | H37 | 57.5° | 60.0° |
| H36 | C9 | C10 | H38 | 62.3° | 180.0° |
| H37 | C10 | C11 | H39 | 162.1° | 180.0° |
| H37 | C10 | C11 | H40 | 42.3° | 60.1° |
| H38 | C10 | C11 | H39 | 78.2° | 60.0° |
| H38 | C10 | C11 | H40 | 162.1° | 179.9° |
| H39 | C11 | C12 | H41 | 97.6° | 180.0° |
| H39 | C11 | C12 | H42 | 21.6° | 60.1° |
| H40 | C11 | C12 | H41 | 22.2° | 60.1° |
| H40 | C11 | C12 | H42 | 141.4° | 180.0° |
| H41 | C12 | C13 | H43 | 162.9° | 180.0° |
| H41 | C12 | C13 | H44 | 77.7° | 60.0° |
| H42 | C12 | C13 | H43 | 43.7° | 60.1° |
| H42 | C12 | C13 | H44 | 163.1° | 179.9° |
| H43 | C13 | C14 | H45 | 164.7° | 179.9° |
| H43 | C13 | C14 | H46 | 75.6° | 60.0° |
| H44 | C13 | C14 | H45 | 75.9° | 59.9° |
| H44 | C13 | C14 | H46 | 43.8° | 180.0° |
| H45 | C14 | C15 | H47 | 59.8° | 180.0° |
| H45 | C14 | C15 | H48 | 60.2° | 60.0° |
| H45 | C14 | C15 | H49 | 179.8° | 60.0° |
| H46 | C14 | C15 | H47 | 59.8° | 60.0° |
| H46 | C14 | C15 | H48 | 179.8° | 180.0° |
| H46 | C14 | C15 | H49 | 60.2° | 60.0° |
| H47 | C15 | H48 | H49 | 120.0° | 120.0° |
| H50 | C18 | C19 | H52 | 172.7° | 180.0° |
| H50 | C18 | C19 | H53 | 68.3° | 60.0° |
| H52 | C19 | C20 | H54 | 45.8° | 180.0° |
| H52 | C19 | C20 | H55 | 165.7° | 60.0° |
| H52 | C19 | C18 | H51 | 53.5° | 60.0° |
| H54 | C20 | C21 | H56 | 108.1° | 180.0° |
| H54 | C20 | C21 | H57 | 133.2° | 60.0° |
| H54 | C20 | C19 | H53 | 164.8° | 59.9° |
| H55 | C20 | C21 | H56 | 132.1° | 59.9° |
| H55 | C20 | C21 | H57 | 13.3° | 180.0° |
| H55 | C20 | C19 | H53 | 75.3° | 180.0° |
| H56 | C21 | C22 | H58 | 151.0° | 180.0° |
| H56 | C21 | C22 | H59 | 31.2° | 60.0° |
| H57 | C21 | C22 | H58 | 90.3° | 60.0° |
| H57 | C21 | C22 | H59 | 149.9° | 180.0° |
| H58 | C22 | C23 | H60 | 126.4° | 180.0° |
| H58 | C22 | C23 | H61 | 6.9° | 59.9° |
| H59 | C22 | C23 | H60 | 113.8° | 60.0° |
| H59 | C22 | C23 | H61 | 126.8° | 180.0° |
| H60 | C23 | C24 | H62 | 136.5° | 180.0° |
| H60 | C23 | C24 | H63 | 17.1° | 60.0° |
| H61 | C23 | C24 | H62 | 104.1° | 60.0° |
| H61 | C23 | C24 | H63 | 136.5° | 180.0° |
| H62 | C24 | C25 | H64 | 144.5° | 180.0° |
| H62 | C24 | C25 | H65 | 25.0° | 59.9° |
| H63 | C24 | C25 | H64 | 96.1° | 60.0° |
| H63 | C24 | C25 | H65 | 144.4° | 180.0° |
| H64 | C25 | C26 | H66 | 176.9° | 180.0° |
| H64 | C25 | C26 | H67 | 56.8° | 60.0° |
| H65 | C25 | C26 | H66 | 63.6° | 60.0° |
| H65 | C25 | C26 | H67 | 176.3° | 180.0° |
| H66 | C26 | C27 | H68 | 166.0° | 180.0° |
| H66 | C26 | C27 | H69 | 74.7° | 59.9° |
| H67 | C26 | C27 | H68 | 45.9° | 60.0° |
| H67 | C26 | C27 | H69 | 165.2° | 180.0° |
| H68 | C27 | C28 | H70 | 139.2° | 180.0° |
| H68 | C27 | C28 | H71 | 20.2° | 60.0° |
| H69 | C27 | C28 | H70 | 101.5° | 60.0° |
| H69 | C27 | C28 | H71 | 139.5° | 180.0° |
| H70 | C28 | C29 | H72 | 171.6° | 180.0° |
| H70 | C28 | C29 | H73 | 69.1° | 59.9° |
| H71 | C28 | C29 | H72 | 52.7° | 60.0° |
| H71 | C28 | C29 | H73 | 172.0° | 180.0° |
| H72 | C29 | C30 | H74 | 66.8° | 180.0° |
| H72 | C29 | C30 | H75 | 53.6° | 59.9° |
| H73 | C29 | C30 | H74 | 173.9° | 60.0° |
| H73 | C29 | C30 | H75 | 65.7° | 180.0° |
| H74 | C30 | C31 | H76 | 126.8° | 172.8° |
| H75 | C30 | C31 | H76 | 112.8° | 67.2° |
| H76 | C31 | C32 | H77 | 0.5° | 7.5° |
| H77 | C32 | C33 | H78 | 90.5° | 67.2° |
| H77 | C32 | C33 | H79 | 149.7° | 172.9° |
| H78 | C33 | C34 | H80 | 50.2° | 180.0° |
| H78 | C33 | C34 | H81 | 69.5° | 60.0° |
| H79 | C33 | C34 | H80 | 170.0° | 60.0° |
| H79 | C33 | C34 | H81 | 50.3° | 180.0° |
| H80 | C34 | C35 | H82 | 115.9° | 180.0° |
| H80 | C34 | C35 | H83 | 2.9° | 60.0° |
| H81 | C34 | C35 | H82 | 124.4° | 60.0° |
| H81 | C34 | C35 | H83 | 116.8° | 179.9° |
| H82 | C35 | C36 | H84 | 173.3° | NaN° |
| H82 | C35 | C36 | H85 | 66.1° | 60.0° |
| H83 | C35 | C36 | H84 | 54.5° | 60.0° |
| H83 | C35 | C36 | H85 | 175.1° | 180.0° |
| H84 | C36 | C37 | H86 | 165.2° | 180.0° |
| H84 | C36 | C37 | H87 | 47.2° | 60.0° |
| H85 | C36 | C37 | H86 | 74.2° | 60.0° |
| H85 | C36 | C37 | H87 | 167.9° | 180.0° |
| H86 | C37 | C38 | H88 | 178.4° | 180.0° |
| H86 | C37 | C38 | H89 | 61.9° | 60.0° |
| H87 | C37 | C38 | H88 | 60.5° | 60.0° |
| H87 | C37 | C38 | H89 | 179.8° | 180.0° |
| H88 | C38 | C39 | H90 | 170.6° | 180.0° |
| H88 | C38 | C39 | H91 | 71.0° | 60.0° |
| H89 | C38 | C39 | H90 | 51.0° | 60.0° |
| H89 | C38 | C39 | H91 | 169.4° | 180.0° |
| H90 | C39 | C40 | H92 | 59.2° | 60.0° |
| H90 | C39 | C40 | H93 | 60.8° | 60.0° |
| H90 | C39 | C40 | H94 | 179.2° | 180.0° |
| H91 | C39 | C40 | H92 | 59.2° | 180.0° |
| H91 | C39 | C40 | H93 | 179.2° | 60.0° |
| H91 | C39 | C40 | H94 | 60.9° | 60.0° |
| H92 | C40 | H93 | H94 | 119.9° | 120.0° |
| H51 | C18 | C19 | H53 | 172.5° | NaN° |
