JPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C15 | doub | 1.21Å | 1.22Å | |
| O10 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | O9 | sing | 1.43Å | 1.42Å | |
| C15 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| N2 | C8 | sing | 1.46Å | 1.45Å | |
| C5 | C14 | sing | 1.53Å | 1.51Å | |
| C5 | O6 | sing | 1.43Å | 1.43Å | |
| C8 | C4 | sing | 1.53Å | 1.53Å | |
| C14 | O8 | sing | 1.43Å | 1.42Å | |
| C16 | C50 | sing | 1.53Å | 1.49Å | |
| C4 | O6 | sing | 1.43Å | 1.42Å | |
| C4 | O5 | sing | 1.43Å | 1.39Å | |
| O5 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| O3 | P1 | doub | 1.48Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| O2 | P1 | sing | 1.61Å | 1.50Å | |
| P1 | O1 | sing | 1.61Å | 1.60Å | |
| P1 | O4 | sing | 1.61Å | 1.60Å | |
| N1 | C3 | sing | 1.35Å | 1.32Å | |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| C3 | O7 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| O4 | C17 | sing | 1.43Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | O12 | sing | 1.45Å | 1.45Å | |
| O14 | C25 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C19 | O13 | sing | 1.45Å | 1.44Å | |
| C27 | C43 | sing | 1.53Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.49Å | |
| O12 | C25 | sing | 1.34Å | 1.34Å | |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C13 | C28 | sing | 1.53Å | 1.51Å | |
| C43 | C44 | sing | 1.53Å | 1.51Å | |
| O13 | C20 | sing | 1.34Å | 1.32Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C44 | C48 | sing | 1.53Å | 1.51Å | |
| C20 | O15 | doub | 1.21Å | 1.20Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C48 | C49 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C49 | C51 | sing | 1.53Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C24 | C38 | sing | 1.53Å | 1.51Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C38 | C39 | sing | 1.53Å | 1.51Å | |
| C35 | C36 | sing | 1.53Å | 1.50Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C39 | C40 | sing | 1.53Å | 1.50Å | |
| C40 | C41 | sing | 1.53Å | 1.50Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C32 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C35 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C36 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C39 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C40 | H72 | sing | 1.09Å | 1.10Å | |
| C41 | H73 | sing | 1.09Å | 1.10Å | |
| C41 | H74 | sing | 1.09Å | 1.10Å | |
| C42 | H75 | sing | 1.09Å | 1.10Å | |
| C42 | H76 | sing | 1.09Å | 1.10Å | |
| C42 | H27 | sing | 1.09Å | 1.10Å | |
| C43 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | H78 | sing | 1.09Å | 1.10Å | |
| C44 | H79 | sing | 1.09Å | 1.10Å | |
| C44 | H80 | sing | 1.09Å | 1.10Å | |
| C48 | H88 | sing | 1.09Å | 1.10Å | |
| C48 | H89 | sing | 1.09Å | 1.10Å | |
| C49 | H90 | sing | 1.09Å | 1.10Å | |
| C49 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O10 | H24 | sing | 0.97Å | 0.95Å | |
| O2 | H87 | sing | 0.97Å | 0.95Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å | |
| O9 | H23 | sing | 0.97Å | 0.95Å | |
| C50 | H83 | sing | 1.09Å | 1.10Å | |
| C50 | H81 | sing | 1.09Å | 1.10Å | |
| C50 | H82 | sing | 1.09Å | 1.10Å | |
| C51 | H84 | sing | 1.09Å | 1.10Å | |
| C51 | H85 | sing | 1.09Å | 1.10Å | |
| C51 | H86 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C15 | N2 | 122.1° | 120.0° |
| O11 | C15 | C16 | 121.9° | 120.0° |
| O10 | C7 | C6 | 109.9° | 109.6° |
| O10 | C7 | C8 | 110.0° | 109.5° |
| O10 | C7 | H8 | 109.4° | 109.6° |
| C7 | O10 | H24 | 109.5° | 113.9° |
| C6 | C7 | C8 | 111.4° | 109.1° |
| C7 | C6 | C5 | 109.4° | 109.2° |
| C7 | C6 | O9 | 108.6° | 109.5° |
| C7 | C6 | H7 | 109.0° | 109.6° |
| C6 | C7 | H8 | 108.1° | 109.5° |
| C7 | C8 | N2 | 113.1° | 109.5° |
| C7 | C8 | C4 | 111.1° | 109.2° |
| C8 | C7 | H8 | 108.0° | 109.5° |
| C7 | C8 | H9 | 108.2° | 109.5° |
| C5 | C6 | O9 | 110.5° | 109.5° |
| C6 | C5 | C14 | 114.9° | 109.5° |
| C6 | C5 | O6 | 109.3° | 109.5° |
| C6 | C5 | H6 | 109.0° | 109.5° |
| C5 | C6 | H7 | 109.0° | 109.6° |
| O9 | C6 | H7 | 110.3° | 109.5° |
| C6 | O9 | H23 | 109.5° | 114.0° |
| N2 | C15 | C16 | 115.8° | 120.0° |
| C15 | N2 | C8 | 125.5° | 120.0° |
| C15 | N2 | H25 | 117.3° | 119.9° |
| C15 | C16 | C50 | 113.7° | 109.5° |
| C15 | C16 | H26 | 108.4° | 109.5° |
| C15 | C16 | H28 | 108.4° | 109.4° |
| N2 | C8 | C4 | 107.0° | 109.5° |
| C8 | N2 | H25 | 117.3° | 120.0° |
| N2 | C8 | H9 | 109.2° | 109.5° |
| C14 | C5 | O6 | 104.1° | 109.5° |
| C5 | C14 | O8 | 109.1° | 109.5° |
| C14 | C5 | H6 | 109.2° | 109.4° |
| C5 | C14 | H20 | 109.6° | 109.5° |
| C5 | C14 | H21 | 109.6° | 109.5° |
| C5 | O6 | C4 | 114.6° | 114.1° |
| O6 | C5 | H6 | 110.2° | 109.5° |
| C8 | C4 | O6 | 113.4° | 109.4° |
| C8 | C4 | O5 | 107.5° | 109.5° |
| C8 | C4 | H5 | 108.0° | 109.5° |
| C4 | C8 | H9 | 108.1° | 109.6° |
| O8 | C14 | H20 | 109.6° | 109.5° |
| O8 | C14 | H21 | 109.5° | 109.5° |
| C14 | O8 | H22 | 109.5° | 114.0° |
| C50 | C16 | H26 | 108.4° | 109.5° |
| C50 | C16 | H28 | 108.4° | 109.5° |
| C16 | C50 | H83 | 109.5° | 109.5° |
| C16 | C50 | H81 | 109.4° | 109.5° |
| C16 | C50 | H82 | 109.4° | 109.5° |
| O6 | C4 | O5 | 108.4° | 109.5° |
| O6 | C4 | H5 | 109.5° | 109.5° |
| C4 | O5 | C2 | 116.4° | 114.0° |
| O5 | C4 | H5 | 109.9° | 109.5° |
| O5 | C2 | C1 | 107.3° | 109.5° |
| O5 | C2 | H2 | 110.0° | 109.5° |
| O5 | C2 | H3 | 110.0° | 109.4° |
| C2 | C1 | O1 | 105.8° | 109.5° |
| C2 | C1 | C3 | 107.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 110.0° | 109.5° |
| C1 | C2 | H3 | 110.0° | 109.5° |
| O3 | P1 | O2 | 119.7° | 109.5° |
| O3 | P1 | O1 | 108.1° | 109.4° |
| O3 | P1 | O4 | 108.6° | 109.4° |
| O1 | C1 | C3 | 114.6° | 109.4° |
| C1 | O1 | P1 | 126.0° | 123.0° |
| O1 | C1 | H1 | 110.6° | 109.5° |
| C1 | C3 | N1 | 117.2° | 120.0° |
| C1 | C3 | O7 | 119.7° | 120.0° |
| C3 | C1 | H1 | 109.2° | 109.4° |
| O2 | P1 | O1 | 108.9° | 109.5° |
| O2 | P1 | O4 | 111.3° | 109.5° |
| P1 | O2 | H87 | 109.5° | 114.0° |
| O1 | P1 | O4 | 98.0° | 109.5° |
| P1 | O4 | C17 | 121.7° | 123.0° |
| C3 | N1 | C9 | 123.2° | 120.0° |
| N1 | C3 | O7 | 123.0° | 120.0° |
| C3 | N1 | H4 | 118.4° | 120.0° |
| N1 | C9 | C10 | 112.5° | 109.4° |
| C9 | N1 | H4 | 118.4° | 120.0° |
| N1 | C9 | H10 | 108.7° | 109.5° |
| N1 | C9 | H11 | 108.7° | 109.5° |
| C9 | C10 | C11 | 113.3° | 109.4° |
| C9 | C10 | H12 | 108.5° | 109.5° |
| C9 | C10 | H13 | 108.5° | 109.5° |
| C10 | C9 | H10 | 108.7° | 109.5° |
| C10 | C9 | H11 | 108.7° | 109.5° |
| O4 | C17 | C18 | 114.1° | 109.5° |
| O4 | C17 | H29 | 108.3° | 109.5° |
| O4 | C17 | H30 | 108.3° | 109.4° |
| C10 | C11 | C12 | 114.4° | 109.4° |
| C11 | C10 | H12 | 108.5° | 109.5° |
| C11 | C10 | H13 | 108.5° | 109.5° |
| C10 | C11 | H14 | 108.2° | 109.5° |
| C10 | C11 | H15 | 108.2° | 109.5° |
| C17 | C18 | C19 | 112.1° | 109.5° |
| C17 | C18 | O12 | 109.6° | 109.5° |
| C18 | C17 | H29 | 108.3° | 109.5° |
| C18 | C17 | H30 | 108.3° | 109.5° |
| C17 | C18 | H31 | 109.2° | 109.5° |
| C11 | C12 | C13 | 114.7° | 109.4° |
| C12 | C11 | H14 | 108.2° | 109.5° |
| C12 | C11 | H15 | 108.2° | 109.5° |
| C11 | C12 | H16 | 108.1° | 109.5° |
| C11 | C12 | H17 | 108.2° | 109.5° |
| C19 | C18 | O12 | 106.8° | 109.4° |
| C18 | C19 | O13 | 107.3° | 109.5° |
| C19 | C18 | H31 | 109.2° | 109.4° |
| C18 | C19 | H32 | 110.0° | 109.5° |
| C18 | C19 | H33 | 110.0° | 109.4° |
| C18 | O12 | C25 | 119.5° | 117.0° |
| O12 | C18 | H31 | 110.0° | 109.5° |
| O14 | C25 | O12 | 121.6° | 120.0° |
| O14 | C25 | C26 | 120.4° | 120.1° |
| C12 | C13 | C28 | 115.6° | 109.4° |
| C13 | C12 | H16 | 108.1° | 109.4° |
| C13 | C12 | H17 | 108.1° | 109.5° |
| C12 | C13 | H18 | 107.9° | 109.4° |
| C12 | C13 | H19 | 108.0° | 109.5° |
| C19 | O13 | C20 | 116.3° | 117.0° |
| O13 | C19 | H32 | 110.0° | 109.5° |
| O13 | C19 | H33 | 110.0° | 109.5° |
| C43 | C27 | C26 | 113.9° | 109.4° |
| C27 | C43 | C44 | 115.6° | 109.5° |
| C43 | C27 | H45 | 108.4° | 109.5° |
| C43 | C27 | H44 | 108.4° | 109.5° |
| C27 | C43 | H77 | 107.9° | 109.5° |
| C27 | C43 | H78 | 107.9° | 109.5° |
| C27 | C26 | C25 | 113.2° | 109.4° |
| C27 | C26 | H43 | 108.5° | 109.4° |
| C27 | C26 | H42 | 108.5° | 109.5° |
| C26 | C27 | H45 | 108.4° | 109.5° |
| C26 | C27 | H44 | 108.4° | 109.4° |
| O12 | C25 | C26 | 117.9° | 120.0° |
| C25 | C26 | H43 | 108.6° | 109.5° |
| C25 | C26 | H42 | 108.5° | 109.5° |
| C13 | C28 | C29 | 115.0° | 109.5° |
| C28 | C13 | H18 | 107.9° | 109.5° |
| C28 | C13 | H19 | 107.9° | 109.5° |
| C13 | C28 | H46 | 108.1° | 109.5° |
| C13 | C28 | H47 | 108.1° | 109.5° |
| C43 | C44 | C48 | 114.6° | 109.5° |
| C44 | C43 | H77 | 107.9° | 109.5° |
| C44 | C43 | H78 | 107.9° | 109.4° |
| C43 | C44 | H79 | 108.2° | 109.5° |
| C43 | C44 | H80 | 108.2° | 109.5° |
| O13 | C20 | O15 | 122.5° | 120.1° |
| O13 | C20 | C21 | 110.6° | 120.0° |
| C28 | C29 | C30 | 115.1° | 109.5° |
| C29 | C28 | H46 | 108.1° | 109.5° |
| C29 | C28 | H47 | 108.1° | 109.5° |
| C28 | C29 | H48 | 108.1° | 109.5° |
| C28 | C29 | H49 | 108.1° | 109.5° |
| C44 | C48 | C49 | 114.9° | 109.5° |
| C48 | C44 | H79 | 108.1° | 109.5° |
| C48 | C44 | H80 | 108.2° | 109.4° |
| C44 | C48 | H88 | 108.1° | 109.4° |
| C44 | C48 | H89 | 108.1° | 109.5° |
| O15 | C20 | C21 | 126.8° | 120.0° |
| C20 | C21 | C22 | 114.5° | 109.5° |
| C20 | C21 | H34 | 108.2° | 109.5° |
| C20 | C21 | H35 | 108.2° | 109.4° |
| C29 | C30 | C31 | 115.0° | 109.5° |
| C30 | C29 | H48 | 108.0° | 109.5° |
| C30 | C29 | H49 | 108.0° | 109.5° |
| C29 | C30 | H50 | 108.1° | 109.4° |
| C29 | C30 | H51 | 108.0° | 109.5° |
| C48 | C49 | C51 | 113.9° | 109.5° |
| C49 | C48 | H88 | 108.1° | 109.4° |
| C49 | C48 | H89 | 108.1° | 109.5° |
| C48 | C49 | H90 | 108.4° | 109.5° |
| C48 | C49 | H91 | 108.3° | 109.5° |
| C21 | C22 | C23 | 112.3° | 109.5° |
| C22 | C21 | H34 | 108.2° | 109.5° |
| C22 | C21 | H35 | 108.2° | 109.4° |
| C21 | C22 | H36 | 108.8° | 109.5° |
| C21 | C22 | H37 | 108.8° | 109.4° |
| C30 | C31 | C32 | 115.6° | 109.5° |
| C31 | C30 | H50 | 108.1° | 109.4° |
| C31 | C30 | H51 | 108.1° | 109.5° |
| C30 | C31 | H52 | 107.9° | 109.5° |
| C30 | C31 | H53 | 107.9° | 109.5° |
| C31 | C32 | C33 | 115.0° | 109.5° |
| C32 | C31 | H52 | 107.9° | 109.4° |
| C32 | C31 | H53 | 107.9° | 109.5° |
| C31 | C32 | H54 | 108.1° | 109.5° |
| C31 | C32 | H55 | 108.0° | 109.5° |
| C51 | C49 | H90 | 108.3° | 109.5° |
| C51 | C49 | H91 | 108.4° | 109.5° |
| C49 | C51 | H84 | 109.5° | 109.5° |
| C49 | C51 | H85 | 109.4° | 109.5° |
| C49 | C51 | H86 | 109.5° | 109.5° |
| C22 | C23 | C24 | 114.3° | 109.5° |
| C23 | C22 | H36 | 108.7° | 109.5° |
| C23 | C22 | H37 | 108.7° | 109.5° |
| C22 | C23 | H38 | 108.3° | 109.5° |
| C22 | C23 | H39 | 108.2° | 109.4° |
| C32 | C33 | C34 | 114.7° | 109.5° |
| C33 | C32 | H54 | 108.1° | 109.5° |
| C33 | C32 | H55 | 108.1° | 109.5° |
| C32 | C33 | H56 | 108.1° | 109.5° |
| C32 | C33 | H57 | 108.2° | 109.5° |
| C23 | C24 | C38 | 114.2° | 109.5° |
| C24 | C23 | H38 | 108.3° | 109.5° |
| C24 | C23 | H39 | 108.3° | 109.5° |
| C23 | C24 | H40 | 108.3° | 109.5° |
| C23 | C24 | H41 | 108.3° | 109.5° |
| C33 | C34 | C35 | 115.2° | 109.5° |
| C34 | C33 | H56 | 108.1° | 109.5° |
| C34 | C33 | H57 | 108.2° | 109.5° |
| C33 | C34 | H58 | 108.0° | 109.5° |
| C33 | C34 | H59 | 108.0° | 109.5° |
| C24 | C38 | C39 | 114.8° | 109.5° |
| C38 | C24 | H40 | 108.3° | 109.4° |
| C38 | C24 | H41 | 108.3° | 109.5° |
| C24 | C38 | H67 | 108.1° | 109.5° |
| C24 | C38 | H68 | 108.1° | 109.5° |
| C34 | C35 | C36 | 116.6° | 109.5° |
| C35 | C34 | H58 | 108.0° | 109.4° |
| C35 | C34 | H59 | 108.0° | 109.5° |
| C34 | C35 | H60 | 107.7° | 109.4° |
| C34 | C35 | H61 | 107.7° | 109.5° |
| C38 | C39 | C40 | 114.7° | 109.5° |
| C39 | C38 | H67 | 108.1° | 109.4° |
| C39 | C38 | H68 | 108.1° | 109.4° |
| C38 | C39 | H69 | 108.2° | 109.5° |
| C38 | C39 | H70 | 108.2° | 109.4° |
| C35 | C36 | C37 | 113.0° | 109.5° |
| C36 | C35 | H60 | 107.7° | 109.4° |
| C36 | C35 | H61 | 107.7° | 109.5° |
| C35 | C36 | H62 | 108.6° | 109.5° |
| C35 | C36 | H63 | 108.6° | 109.5° |
| C37 | C36 | H62 | 108.6° | 109.5° |
| C37 | C36 | H63 | 108.6° | 109.5° |
| C36 | C37 | H64 | 109.5° | 109.5° |
| C36 | C37 | H65 | 109.5° | 109.5° |
| C36 | C37 | H66 | 109.5° | 109.5° |
| C39 | C40 | C41 | 114.0° | 109.5° |
| C40 | C39 | H69 | 108.2° | 109.5° |
| C40 | C39 | H70 | 108.1° | 109.5° |
| C39 | C40 | H71 | 108.3° | 109.5° |
| C39 | C40 | H72 | 108.3° | 109.5° |
| C40 | C41 | C42 | 113.7° | 109.5° |
| C41 | C40 | H71 | 108.3° | 109.5° |
| C41 | C40 | H72 | 108.3° | 109.4° |
| C40 | C41 | H73 | 108.4° | 109.5° |
| C40 | C41 | H74 | 108.4° | 109.4° |
| C42 | C41 | H73 | 108.4° | 109.5° |
| C42 | C41 | H74 | 108.4° | 109.5° |
| C41 | C42 | H75 | 109.5° | 109.5° |
| C41 | C42 | H76 | 109.4° | 109.4° |
| C41 | C42 | H27 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.4° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H26 | C16 | H28 | 109.5° | 109.5° |
| H29 | C17 | H30 | 109.4° | 109.4° |
| H32 | C19 | H33 | 109.4° | 109.4° |
| H34 | C21 | H35 | 109.5° | 109.4° |
| H36 | C22 | H37 | 109.5° | 109.4° |
| H38 | C23 | H39 | 109.4° | 109.5° |
| H40 | C24 | H41 | 109.5° | 109.5° |
| H43 | C26 | H42 | 109.5° | 109.5° |
| H45 | C27 | H44 | 109.4° | 109.5° |
| H46 | C28 | H47 | 109.5° | 109.5° |
| H48 | C29 | H49 | 109.5° | 109.4° |
| H50 | C30 | H51 | 109.5° | 109.5° |
| H52 | C31 | H53 | 109.4° | 109.5° |
| H54 | C32 | H55 | 109.5° | 109.4° |
| H56 | C33 | H57 | 109.5° | 109.4° |
| H58 | C34 | H59 | 109.5° | 109.4° |
| H60 | C35 | H61 | 109.5° | 109.5° |
| H62 | C36 | H63 | 109.4° | 109.4° |
| H64 | C37 | H65 | 109.5° | 109.4° |
| H64 | C37 | H66 | 109.5° | 109.5° |
| H65 | C37 | H66 | 109.4° | 109.5° |
| H67 | C38 | H68 | 109.5° | 109.5° |
| H69 | C39 | H70 | 109.5° | 109.4° |
| H71 | C40 | H72 | 109.5° | 109.4° |
| H73 | C41 | H74 | 109.5° | 109.4° |
| H75 | C42 | H76 | 109.5° | 109.5° |
| H75 | C42 | H27 | 109.4° | 109.5° |
| H76 | C42 | H27 | 109.5° | 109.5° |
| H77 | C43 | H78 | 109.5° | 109.5° |
| H79 | C44 | H80 | 109.5° | 109.5° |
| H88 | C48 | H89 | 109.5° | 109.5° |
| H90 | C49 | H91 | 109.4° | 109.4° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H83 | C50 | H81 | 109.4° | 109.5° |
| H83 | C50 | H82 | 109.5° | 109.4° |
| H81 | C50 | H82 | 109.5° | 109.5° |
| H84 | C51 | H85 | 109.5° | 109.4° |
| H84 | C51 | H86 | 109.5° | 109.5° |
| H85 | C51 | H86 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C15 | N2 | C16 | 175.0° | 180.0° |
| O11 | C15 | N2 | C8 | 96.9° | 0.0° |
| O11 | C15 | C16 | C50 | 86.5° | 0.0° |
| O11 | C15 | N2 | H25 | 83.1° | 180.0° |
| O11 | C15 | C16 | H26 | 152.8° | 120.0° |
| O11 | C15 | C16 | H28 | 34.1° | 120.0° |
| O10 | C7 | C6 | C8 | 122.2° | 119.9° |
| O10 | C7 | C6 | H8 | 119.3° | 120.3° |
| O10 | C7 | C8 | H8 | 119.3° | 120.2° |
| O10 | C7 | C6 | C5 | 177.4° | 176.8° |
| O10 | C7 | C6 | O9 | 56.7° | 56.9° |
| O10 | C7 | C8 | N2 | 69.2° | 63.2° |
| O10 | C7 | C8 | C4 | 170.5° | 176.9° |
| O10 | C7 | C6 | H7 | 63.5° | 63.2° |
| O10 | C7 | C8 | H9 | 51.9° | 56.9° |
| C6 | C7 | C8 | H8 | 118.6° | 119.9° |
| C7 | C6 | C5 | O9 | 119.5° | 119.9° |
| C7 | C6 | C5 | H7 | 119.1° | 120.0° |
| C7 | C6 | O9 | H7 | 119.4° | 120.2° |
| C6 | C7 | C8 | N2 | 168.7° | 176.9° |
| C7 | C6 | C5 | C14 | 176.2° | 177.6° |
| C7 | C6 | C5 | O6 | 59.7° | 57.6° |
| C6 | C7 | C8 | C4 | 48.3° | 57.0° |
| C7 | C6 | C5 | H6 | 60.9° | 62.4° |
| C6 | C7 | C8 | H9 | 70.2° | 63.0° |
| C6 | C7 | O10 | H24 | 180.0° | 60.0° |
| C7 | C6 | O9 | H23 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 55.2° | 56.9° |
| C8 | C7 | C6 | O9 | 65.5° | 62.9° |
| C7 | C8 | N2 | C15 | 77.3° | 155.0° |
| C7 | C8 | N2 | C4 | 122.7° | 119.7° |
| C7 | C8 | N2 | H9 | 120.5° | 120.1° |
| C7 | C8 | C4 | H9 | 118.6° | 119.9° |
| C7 | C8 | C4 | O6 | 47.0° | 57.6° |
| C7 | C8 | C4 | O5 | 166.8° | 177.6° |
| C7 | C8 | C4 | H5 | 74.6° | 62.4° |
| C8 | C7 | C6 | H7 | 174.3° | 176.9° |
| C7 | C8 | N2 | H25 | 102.6° | 25.0° |
| C8 | C7 | O10 | H24 | 57.0° | 179.6° |
| C5 | C6 | O9 | H7 | 120.6° | 120.2° |
| C6 | C5 | C14 | O6 | 119.5° | 120.0° |
| C6 | C5 | C14 | H6 | 122.8° | 120.0° |
| C6 | C5 | O6 | H6 | 119.8° | 120.0° |
| C6 | C5 | C14 | O8 | 125.9° | 175.0° |
| C6 | C5 | O6 | C4 | 60.4° | 61.1° |
| C5 | C6 | C7 | H8 | 63.3° | 62.9° |
| C6 | C5 | C14 | H20 | 5.9° | 65.0° |
| C6 | C5 | C14 | H21 | 114.2° | 55.0° |
| C5 | C6 | O9 | H23 | 59.9° | 60.1° |
| O9 | C6 | C5 | C14 | 56.7° | 57.7° |
| O9 | C6 | C5 | O6 | 59.8° | 62.3° |
| O9 | C6 | C5 | H6 | 179.6° | 177.7° |
| O9 | C6 | C7 | H8 | 176.0° | 177.2° |
| C15 | N2 | C8 | H25 | 180.0° | 180.0° |
| C15 | N2 | C8 | C4 | 160.0° | 85.3° |
| N2 | C15 | C16 | C50 | 98.4° | 180.0° |
| C15 | N2 | C8 | H9 | 43.2° | 34.9° |
| N2 | C15 | C16 | H26 | 22.2° | 60.0° |
| N2 | C15 | C16 | H28 | 141.0° | 60.0° |
| C16 | C15 | N2 | C8 | 88.1° | 180.0° |
| C15 | C16 | C50 | H26 | 120.7° | 120.0° |
| C15 | C16 | C50 | H28 | 120.6° | 120.0° |
| C16 | C15 | N2 | H25 | 91.9° | 0.0° |
| C15 | C16 | H26 | H28 | 118.1° | 120.0° |
| C15 | C16 | C50 | H83 | 180.0° | 60.0° |
| C15 | C16 | C50 | H81 | 60.0° | 60.0° |
| C15 | C16 | C50 | H82 | 60.0° | 180.0° |
| N2 | C8 | C4 | H9 | 117.5° | 120.2° |
| N2 | C8 | C4 | O6 | 170.9° | 177.5° |
| N2 | C8 | C4 | O5 | 69.3° | 62.5° |
| N2 | C8 | C4 | H5 | 49.3° | 57.5° |
| N2 | C8 | C7 | H8 | 50.1° | 57.0° |
| C14 | C5 | O6 | H6 | 117.0° | 120.0° |
| C5 | C14 | O8 | H20 | 120.0° | 120.0° |
| C5 | C14 | O8 | H21 | 120.0° | 120.0° |
| C14 | C5 | O6 | C4 | 176.3° | 178.8° |
| C14 | C5 | C6 | H7 | 64.7° | 62.4° |
| C5 | C14 | H20 | H21 | 120.2° | 120.0° |
| C5 | C14 | O8 | H22 | 180.0° | 180.0° |
| C5 | O6 | C4 | C8 | 54.4° | 61.1° |
| O6 | C5 | C14 | O8 | 6.4° | 64.9° |
| C5 | O6 | C4 | O5 | 173.7° | 178.9° |
| C5 | O6 | C4 | H5 | 66.3° | 58.8° |
| O6 | C5 | C6 | H7 | 178.8° | 177.6° |
| O6 | C5 | C14 | H20 | 113.6° | 55.0° |
| O6 | C5 | C14 | H21 | 126.3° | 175.0° |
| C8 | C4 | O6 | O5 | 119.3° | 120.0° |
| C8 | C4 | O6 | H5 | 120.7° | 120.0° |
| C8 | C4 | O5 | H5 | 117.4° | 120.0° |
| C8 | C4 | O5 | C2 | 83.2° | 170.0° |
| C4 | C8 | C7 | H8 | 70.3° | 62.9° |
| C4 | C8 | N2 | H25 | 20.0° | 94.7° |
| O8 | C14 | C5 | H6 | 111.3° | 55.1° |
| O8 | C14 | H20 | H21 | 120.1° | 120.0° |
| C50 | C16 | H26 | H28 | 118.1° | 120.0° |
| C16 | C50 | H83 | H81 | 120.0° | 120.0° |
| C16 | C50 | H83 | H82 | 120.0° | 120.0° |
| C16 | C50 | H81 | H82 | 120.0° | 120.0° |
| O6 | C4 | O5 | H5 | 119.7° | 120.1° |
| O6 | C4 | O5 | C2 | 39.7° | 70.0° |
| C4 | O6 | C5 | H6 | 59.3° | 58.9° |
| O6 | C4 | C8 | H9 | 71.6° | 62.3° |
| C4 | O5 | C2 | C1 | 128.8° | 180.0° |
| C4 | O5 | C2 | H2 | 9.2° | 60.0° |
| C4 | O5 | C2 | H3 | 111.5° | 60.0° |
| O5 | C4 | C8 | H9 | 48.2° | 57.7° |
| O5 | C2 | C1 | H2 | 119.7° | 120.1° |
| O5 | C2 | C1 | H3 | 119.6° | 119.9° |
| O5 | C2 | C1 | O1 | 73.1° | 64.9° |
| O5 | C2 | C1 | C3 | 164.4° | 55.0° |
| O5 | C2 | C1 | H1 | 46.1° | 175.0° |
| O5 | C2 | H2 | H3 | 121.0° | 119.9° |
| C2 | O5 | C4 | H5 | 159.4° | 50.0° |
| C2 | C1 | O1 | C3 | 117.6° | 120.0° |
| C2 | C1 | O1 | H1 | 118.5° | 120.0° |
| C2 | C1 | C3 | H1 | 118.4° | 120.0° |
| C2 | C1 | O1 | P1 | 135.2° | 120.0° |
| C2 | C1 | C3 | N1 | 120.7° | 60.0° |
| C2 | C1 | C3 | O7 | 56.3° | 120.0° |
| C1 | C2 | H2 | H3 | 121.0° | 120.0° |
| O3 | P1 | O1 | C1 | 99.9° | 55.0° |
| O3 | P1 | O2 | O1 | 125.0° | 120.0° |
| O3 | P1 | O2 | O4 | 128.0° | 120.0° |
| O3 | P1 | O1 | O4 | 112.7° | 120.0° |
| O3 | P1 | O4 | C17 | 150.0° | 55.1° |
| O3 | P1 | O2 | H87 | 0.0° | 180.0° |
| O1 | C1 | C3 | H1 | 124.7° | 120.0° |
| C1 | O1 | P1 | O2 | 31.6° | 65.0° |
| C1 | O1 | P1 | O4 | 147.4° | 174.9° |
| O1 | C1 | C3 | N1 | 122.4° | 180.0° |
| O1 | C1 | C3 | O7 | 60.6° | 0.1° |
| O1 | C1 | C2 | H2 | 167.3° | 175.0° |
| O1 | C1 | C2 | H3 | 46.6° | 55.0° |
| C3 | C1 | O1 | P1 | 107.2° | 120.0° |
| C1 | C3 | N1 | O7 | 176.9° | 180.0° |
| C1 | C3 | N1 | C9 | 95.8° | 180.0° |
| C3 | C1 | C2 | H2 | 44.7° | 65.0° |
| C3 | C1 | C2 | H3 | 76.0° | 175.0° |
| C1 | C3 | N1 | H4 | 84.2° | 0.0° |
| O2 | P1 | O1 | O4 | 115.8° | 120.0° |
| O2 | P1 | O4 | C17 | 16.2° | 64.9° |
| O1 | P1 | O4 | C17 | 97.7° | 175.1° |
| P1 | O1 | C1 | H1 | 16.7° | 0.1° |
| O1 | P1 | O2 | H87 | 125.0° | 60.0° |
| P1 | O4 | C17 | C18 | 77.8° | 180.0° |
| P1 | O4 | C17 | H29 | 161.5° | 59.9° |
| P1 | O4 | C17 | H30 | 42.9° | 60.1° |
| O4 | P1 | O2 | H87 | 128.0° | 60.0° |
| C3 | N1 | C9 | H4 | 180.0° | 180.0° |
| C3 | N1 | C9 | C10 | 94.1° | 180.0° |
| N1 | C3 | C1 | H1 | 2.2° | 60.0° |
| C3 | N1 | C9 | H10 | 26.4° | 60.0° |
| C3 | N1 | C9 | H11 | 145.4° | 60.0° |
| C9 | N1 | C3 | O7 | 87.3° | 0.0° |
| N1 | C9 | C10 | H10 | 120.5° | 120.0° |
| N1 | C9 | C10 | H11 | 120.5° | 120.0° |
| N1 | C9 | C10 | C11 | 178.6° | 180.0° |
| N1 | C9 | C10 | H12 | 60.8° | 60.0° |
| N1 | C9 | C10 | H13 | 58.1° | 60.0° |
| N1 | C9 | H10 | H11 | 118.6° | 120.0° |
| O7 | C3 | C1 | H1 | 174.8° | 120.0° |
| O7 | C3 | N1 | H4 | 92.7° | 180.0° |
| C9 | C10 | C11 | H12 | 120.6° | 119.9° |
| C9 | C10 | C11 | H13 | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 89.3° | 180.0° |
| C10 | C9 | N1 | H4 | 85.9° | 0.0° |
| C9 | C10 | H12 | H13 | 118.3° | 120.0° |
| C9 | C10 | C11 | H14 | 31.4° | 60.0° |
| C9 | C10 | C11 | H15 | 150.0° | 60.1° |
| C10 | C9 | H10 | H11 | 118.6° | 120.0° |
| O4 | C17 | C18 | H29 | 120.7° | 120.1° |
| O4 | C17 | C18 | H30 | 120.7° | 119.9° |
| O4 | C17 | C18 | C19 | 155.5° | 175.1° |
| O4 | C17 | C18 | O12 | 86.2° | 65.0° |
| O4 | C17 | H29 | H30 | 117.8° | 120.0° |
| O4 | C17 | C18 | H31 | 34.4° | 55.1° |
| C10 | C11 | C12 | H14 | 120.7° | 120.0° |
| C10 | C11 | C12 | H15 | 120.7° | 119.9° |
| C10 | C11 | C12 | C13 | 164.1° | 180.0° |
| C11 | C10 | H12 | H13 | 118.3° | 120.0° |
| C10 | C11 | H14 | H15 | 117.8° | 120.0° |
| C10 | C11 | C12 | H16 | 75.2° | 60.0° |
| C10 | C11 | C12 | H17 | 43.3° | 60.0° |
| C11 | C10 | C9 | H10 | 58.2° | 60.0° |
| C11 | C10 | C9 | H11 | 60.9° | 60.0° |
| C17 | C18 | C19 | O12 | 120.0° | 120.0° |
| C17 | C18 | C19 | H31 | 121.1° | 120.0° |
| C17 | C18 | O12 | H31 | 120.0° | 120.1° |
| C17 | C18 | C19 | O13 | 69.5° | 175.0° |
| C17 | C18 | O12 | C25 | 138.3° | 90.0° |
| C18 | C17 | H29 | H30 | 117.9° | 120.0° |
| C17 | C18 | C19 | H32 | 50.1° | 64.9° |
| C17 | C18 | C19 | H33 | 170.8° | 55.0° |
| C11 | C12 | C13 | H16 | 120.8° | 120.0° |
| C11 | C12 | C13 | H17 | 120.8° | 120.0° |
| C11 | C12 | C13 | C28 | 74.8° | 180.0° |
| C12 | C11 | C10 | H12 | 150.1° | 60.1° |
| C12 | C11 | C10 | H13 | 31.2° | 60.0° |
| C12 | C11 | H14 | H15 | 117.8° | 120.0° |
| C11 | C12 | H16 | H17 | 117.6° | 120.0° |
| C11 | C12 | C13 | H18 | 164.3° | 60.0° |
| C11 | C12 | C13 | H19 | 46.1° | 60.0° |
| C19 | C18 | O12 | H31 | 118.4° | 119.9° |
| C18 | C19 | O13 | H32 | 119.7° | 120.1° |
| C18 | C19 | O13 | H33 | 119.6° | 120.0° |
| C19 | C18 | O12 | C25 | 100.1° | 150.0° |
| C18 | C19 | O13 | C20 | 132.1° | 180.0° |
| C19 | C18 | C17 | H29 | 83.8° | 55.0° |
| C19 | C18 | C17 | H30 | 34.8° | 65.0° |
| C18 | C19 | H32 | H33 | 121.0° | 119.9° |
| C18 | O12 | C25 | O14 | 100.9° | 0.0° |
| O12 | C18 | C19 | O13 | 50.5° | 65.0° |
| C18 | O12 | C25 | C26 | 82.1° | 180.0° |
| O12 | C18 | C17 | H29 | 34.5° | 175.0° |
| O12 | C18 | C17 | H30 | 153.2° | 55.0° |
| O12 | C18 | C19 | H32 | 170.2° | 55.1° |
| O12 | C18 | C19 | H33 | 69.2° | 175.0° |
| O14 | C25 | C26 | C27 | 71.9° | 0.0° |
| O14 | C25 | O12 | C26 | 176.9° | 180.0° |
| O14 | C25 | C26 | H43 | 167.5° | 119.9° |
| O14 | C25 | C26 | H42 | 48.6° | 120.0° |
| C12 | C13 | C28 | H18 | 120.9° | 119.9° |
| C12 | C13 | C28 | H19 | 120.9° | 120.0° |
| C12 | C13 | C28 | C29 | 128.1° | 180.0° |
| C13 | C12 | C11 | H14 | 43.4° | 60.0° |
| C13 | C12 | C11 | H15 | 75.2° | 60.0° |
| C13 | C12 | H16 | H17 | 117.6° | 120.0° |
| C12 | C13 | H18 | H19 | 117.2° | 120.0° |
| C12 | C13 | C28 | H46 | 111.1° | 60.0° |
| C12 | C13 | C28 | H47 | 7.3° | 60.0° |
| C19 | O13 | C20 | O15 | 74.7° | 0.0° |
| C19 | O13 | C20 | C21 | 104.1° | 180.0° |
| O13 | C19 | C18 | H31 | 169.4° | 55.0° |
| O13 | C19 | H32 | H33 | 121.0° | 120.0° |
| C43 | C27 | C26 | H45 | 120.7° | 120.1° |
| C43 | C27 | C26 | H44 | 120.7° | 120.0° |
| C43 | C27 | C26 | C25 | 139.5° | 180.0° |
| C27 | C43 | C44 | H77 | 120.9° | 120.1° |
| C27 | C43 | C44 | H78 | 120.9° | 120.0° |
| C27 | C43 | C44 | C48 | 116.1° | 180.0° |
| C43 | C27 | C26 | H43 | 19.0° | 60.0° |
| C43 | C27 | C26 | H42 | 99.9° | 60.1° |
| C43 | C27 | H45 | H44 | 118.0° | 120.1° |
| C27 | C43 | H77 | H78 | 117.2° | 120.1° |
| C27 | C43 | C44 | H79 | 123.2° | 60.0° |
| C27 | C43 | C44 | H80 | 4.7° | 60.1° |
| C27 | C26 | C25 | O12 | 111.1° | 180.0° |
| C27 | C26 | C25 | H43 | 120.5° | 119.9° |
| C27 | C26 | C25 | H42 | 120.5° | 120.0° |
| C26 | C27 | C43 | C44 | 62.1° | 180.0° |
| C27 | C26 | H43 | H42 | 118.3° | 120.1° |
| C26 | C27 | H45 | H44 | 118.0° | 120.0° |
| C26 | C27 | C43 | H77 | 58.8° | 60.0° |
| C26 | C27 | C43 | H78 | 177.0° | 60.1° |
| C25 | O12 | C18 | H31 | 18.2° | 30.0° |
| O12 | C25 | C26 | H43 | 9.4° | 60.1° |
| O12 | C25 | C26 | H42 | 128.3° | 60.0° |
| C25 | C26 | H43 | H42 | 118.3° | 120.0° |
| C25 | C26 | C27 | H45 | 99.8° | 60.0° |
| C25 | C26 | C27 | H44 | 18.9° | 60.0° |
| C13 | C28 | C29 | H46 | 120.8° | 120.0° |
| C13 | C28 | C29 | H47 | 120.8° | 120.0° |
| C13 | C28 | C29 | C30 | 67.4° | 180.0° |
| C28 | C13 | C12 | H16 | 45.9° | 60.0° |
| C28 | C13 | C12 | H17 | 164.4° | 60.0° |
| C28 | C13 | H18 | H19 | 117.2° | 120.0° |
| C13 | C28 | H46 | H47 | 117.5° | 120.0° |
| C13 | C28 | C29 | H48 | 53.4° | 60.0° |
| C13 | C28 | C29 | H49 | 171.8° | 60.0° |
| C43 | C44 | C48 | H79 | 120.7° | 120.0° |
| C43 | C44 | C48 | H80 | 120.8° | 120.0° |
| C43 | C44 | C48 | C49 | 178.5° | 179.9° |
| C44 | C43 | C27 | H45 | 58.5° | 60.0° |
| C44 | C43 | C27 | H44 | 177.2° | 60.1° |
| C44 | C43 | H77 | H78 | 117.2° | 119.9° |
| C43 | C44 | H79 | H80 | 117.7° | 120.0° |
| C43 | C44 | C48 | H88 | 60.7° | 60.0° |
| C43 | C44 | C48 | H89 | 57.7° | 60.0° |
| O13 | C20 | O15 | C21 | 178.5° | 180.0° |
| O13 | C20 | C21 | C22 | 140.6° | 180.0° |
| C20 | O13 | C19 | H32 | 108.2° | 60.0° |
| C20 | O13 | C19 | H33 | 12.5° | 60.0° |
| O13 | C20 | C21 | H34 | 98.7° | 59.9° |
| O13 | C20 | C21 | H35 | 19.8° | 60.1° |
| C28 | C29 | C30 | H48 | 120.8° | 120.0° |
| C28 | C29 | C30 | H49 | 120.8° | 120.0° |
| C28 | C29 | C30 | C31 | 114.5° | 180.0° |
| C29 | C28 | C13 | H18 | 7.2° | 60.0° |
| C29 | C28 | C13 | H19 | 111.0° | 60.0° |
| C29 | C28 | H46 | H47 | 117.5° | 120.0° |
| C28 | C29 | H48 | H49 | 117.5° | 120.0° |
| C28 | C29 | C30 | H50 | 124.7° | 60.0° |
| C28 | C29 | C30 | H51 | 6.3° | 60.0° |
| C44 | C48 | C49 | H88 | 120.8° | 119.9° |
| C44 | C48 | C49 | H89 | 120.8° | 120.0° |
| C44 | C48 | C49 | C51 | 89.0° | 180.0° |
| C48 | C44 | C43 | H77 | 4.8° | 59.9° |
| C48 | C44 | C43 | H78 | 123.1° | 60.0° |
| C48 | C44 | H79 | H80 | 117.6° | 119.9° |
| C44 | C48 | H88 | H89 | 117.5° | 120.0° |
| C44 | C48 | C49 | H90 | 150.4° | 60.0° |
| C44 | C48 | C49 | H91 | 31.7° | 60.0° |
| O15 | C20 | C21 | C22 | 40.8° | 0.1° |
| O15 | C20 | C21 | H34 | 80.0° | 120.0° |
| O15 | C20 | C21 | H35 | 161.5° | 120.0° |
| C20 | C21 | C22 | H34 | 120.7° | 120.1° |
| C20 | C21 | C22 | H35 | 120.8° | 119.9° |
| C20 | C21 | C22 | C23 | 163.9° | 180.0° |
| C20 | C21 | H34 | H35 | 117.7° | 120.0° |
| C20 | C21 | C22 | H36 | 75.7° | 59.9° |
| C20 | C21 | C22 | H37 | 43.5° | 60.1° |
| C29 | C30 | C31 | H50 | 120.8° | 119.9° |
| C29 | C30 | C31 | H51 | 120.8° | 120.1° |
| C29 | C30 | C31 | C32 | 84.5° | NaN° |
| C30 | C29 | C28 | H46 | 171.8° | 60.0° |
| C30 | C29 | C28 | H47 | 53.4° | 60.0° |
| C30 | C29 | H48 | H49 | 117.4° | 120.0° |
| C29 | C30 | H50 | H51 | 117.4° | 120.0° |
| C29 | C30 | C31 | H52 | 154.6° | 60.1° |
| C29 | C30 | C31 | H53 | 36.4° | 59.9° |
| C48 | C49 | C51 | H90 | 120.7° | 120.0° |
| C48 | C49 | C51 | H91 | 120.7° | 120.0° |
| C49 | C48 | C44 | H79 | 57.7° | 60.0° |
| C49 | C48 | C44 | H80 | 60.8° | 59.9° |
| C49 | C48 | H88 | H89 | 117.6° | 120.0° |
| C48 | C49 | H90 | H91 | 118.0° | 120.0° |
| C48 | C49 | C51 | H84 | 180.0° | 60.0° |
| C48 | C49 | C51 | H85 | 60.0° | 60.0° |
| C48 | C49 | C51 | H86 | 60.0° | 179.9° |
| C21 | C22 | C23 | H36 | 120.4° | 120.1° |
| C21 | C22 | C23 | H37 | 120.5° | 119.9° |
| C21 | C22 | C23 | C24 | 156.8° | 180.0° |
| C22 | C21 | H34 | H35 | 117.7° | 119.9° |
| C21 | C22 | H36 | H37 | 118.7° | 119.9° |
| C21 | C22 | C23 | H38 | 82.5° | 60.0° |
| C21 | C22 | C23 | H39 | 36.1° | 60.0° |
| C30 | C31 | C32 | H52 | 120.9° | 120.0° |
| C30 | C31 | C32 | H53 | 120.9° | 120.1° |
| C30 | C31 | C32 | C33 | 114.5° | 180.0° |
| C31 | C30 | C29 | H48 | 6.3° | 60.0° |
| C31 | C30 | C29 | H49 | 124.7° | 59.9° |
| C31 | C30 | H50 | H51 | 117.5° | 120.0° |
| C30 | C31 | H52 | H53 | 117.2° | 120.1° |
| C30 | C31 | C32 | H54 | 124.7° | 60.0° |
| C30 | C31 | C32 | H55 | 6.3° | 59.9° |
| C31 | C32 | C33 | H54 | 120.8° | 120.0° |
| C31 | C32 | C33 | H55 | 120.8° | 120.0° |
| C31 | C32 | C33 | C34 | 63.2° | 180.0° |
| C32 | C31 | C30 | H50 | 36.3° | 60.1° |
| C32 | C31 | C30 | H51 | 154.7° | 59.9° |
| C32 | C31 | H52 | H53 | 117.2° | 120.0° |
| C31 | C32 | H54 | H55 | 117.5° | 120.0° |
| C31 | C32 | C33 | H56 | 57.6° | 60.0° |
| C31 | C32 | C33 | H57 | 176.0° | 60.0° |
| C51 | C49 | C48 | H88 | 31.9° | 60.1° |
| C51 | C49 | C48 | H89 | 150.3° | 60.0° |
| C51 | C49 | H90 | H91 | 118.0° | 120.0° |
| C49 | C51 | H84 | H85 | 120.0° | 120.0° |
| C49 | C51 | H84 | H86 | 120.0° | 120.1° |
| C49 | C51 | H85 | H86 | 120.0° | 120.0° |
| C22 | C23 | C24 | H38 | 120.7° | 120.0° |
| C22 | C23 | C24 | H39 | 120.7° | 120.0° |
| C22 | C23 | C24 | C38 | 167.9° | 180.0° |
| C23 | C22 | C21 | H34 | 43.2° | 59.9° |
| C23 | C22 | C21 | H35 | 75.4° | 60.0° |
| C23 | C22 | H36 | H37 | 118.7° | 120.0° |
| C22 | C23 | H38 | H39 | 117.8° | 119.9° |
| C22 | C23 | C24 | H40 | 71.5° | 60.0° |
| C22 | C23 | C24 | H41 | 47.2° | 60.0° |
| C32 | C33 | C34 | H56 | 120.7° | 120.0° |
| C32 | C33 | C34 | H57 | 120.8° | 120.0° |
| C32 | C33 | C34 | C35 | 145.3° | 180.0° |
| C33 | C32 | C31 | H52 | 6.4° | 60.0° |
| C33 | C32 | C31 | H53 | 124.6° | 60.0° |
| C33 | C32 | H54 | H55 | 117.5° | 120.0° |
| C32 | C33 | H56 | H57 | 117.6° | 120.0° |
| C32 | C33 | C34 | H58 | 24.5° | 60.0° |
| C32 | C33 | C34 | H59 | 93.8° | 60.0° |
| C23 | C24 | C38 | H40 | 120.7° | 120.0° |
| C23 | C24 | C38 | H41 | 120.7° | 120.0° |
| C23 | C24 | C38 | C39 | 169.5° | 180.0° |
| C24 | C23 | C22 | H36 | 36.4° | 60.0° |
| C24 | C23 | C22 | H37 | 82.7° | 60.0° |
| C24 | C23 | H38 | H39 | 117.8° | 120.1° |
| C23 | C24 | H40 | H41 | 117.8° | 120.1° |
| C23 | C24 | C38 | H67 | 69.7° | 60.0° |
| C23 | C24 | C38 | H68 | 48.7° | 60.0° |
| C33 | C34 | C35 | H58 | 120.8° | 120.0° |
| C33 | C34 | C35 | H59 | 120.8° | 120.1° |
| C33 | C34 | C35 | C36 | 69.6° | 180.0° |
| C34 | C33 | C32 | H54 | 176.0° | 60.0° |
| C34 | C33 | C32 | H55 | 57.6° | 60.0° |
| C34 | C33 | H56 | H57 | 117.6° | 120.0° |
| C33 | C34 | H58 | H59 | 117.4° | 120.1° |
| C33 | C34 | C35 | H60 | 51.4° | 60.0° |
| C33 | C34 | C35 | H61 | 169.4° | 59.9° |
| C24 | C38 | C39 | H67 | 120.8° | 120.0° |
| C24 | C38 | C39 | H68 | 120.8° | 120.0° |
| C24 | C38 | C39 | C40 | 108.8° | 180.0° |
| C38 | C24 | C23 | H38 | 47.1° | 60.1° |
| C38 | C24 | C23 | H39 | 71.4° | 60.0° |
| C38 | C24 | H40 | H41 | 117.9° | 120.0° |
| C24 | C38 | H67 | H68 | 117.5° | 120.1° |
| C24 | C38 | C39 | H69 | 130.5° | 60.0° |
| C24 | C38 | C39 | H70 | 12.0° | 60.0° |
| C34 | C35 | C36 | H60 | 121.0° | 120.0° |
| C34 | C35 | C36 | H61 | 121.0° | 120.1° |
| C34 | C35 | C36 | C37 | 161.7° | 180.0° |
| C35 | C34 | C33 | H56 | 94.0° | 60.0° |
| C35 | C34 | C33 | H57 | 24.5° | 59.9° |
| C35 | C34 | H58 | H59 | 117.4° | 120.0° |
| C34 | C35 | H60 | H61 | 116.8° | 120.0° |
| C34 | C35 | C36 | H62 | 41.2° | 60.0° |
| C34 | C35 | C36 | H63 | 77.7° | 59.9° |
| C38 | C39 | C40 | H69 | 120.8° | 120.0° |
| C38 | C39 | C40 | H70 | 120.8° | 120.0° |
| C38 | C39 | C40 | C41 | 169.2° | 180.0° |
| C39 | C38 | C24 | H40 | 48.8° | 60.0° |
| C39 | C38 | C24 | H41 | 69.8° | 60.0° |
| C39 | C38 | H67 | H68 | 117.6° | 119.9° |
| C38 | C39 | H69 | H70 | 117.6° | 120.0° |
| C38 | C39 | C40 | H71 | 48.6° | 60.0° |
| C38 | C39 | C40 | H72 | 70.1° | 60.0° |
| C35 | C36 | C37 | H62 | 120.5° | 120.0° |
| C35 | C36 | C37 | H63 | 120.5° | 120.0° |
| C36 | C35 | C34 | H58 | 169.6° | 60.0° |
| C36 | C35 | C34 | H59 | 51.3° | 59.9° |
| C36 | C35 | H60 | H61 | 116.8° | 120.0° |
| C35 | C36 | H62 | H63 | 118.4° | 120.0° |
| C35 | C36 | C37 | H64 | 180.0° | 60.0° |
| C35 | C36 | C37 | H65 | 60.0° | 60.0° |
| C35 | C36 | C37 | H66 | 60.0° | 180.0° |
| C37 | C36 | C35 | H60 | 77.2° | 60.0° |
| C37 | C36 | C35 | H61 | 40.7° | 60.0° |
| C37 | C36 | H62 | H63 | 118.4° | 120.0° |
| C36 | C37 | H64 | H65 | 120.0° | 120.0° |
| C36 | C37 | H64 | H66 | 120.0° | 120.0° |
| C36 | C37 | H65 | H66 | 120.0° | 120.0° |
| C39 | C40 | C41 | H71 | 120.7° | 120.1° |
| C39 | C40 | C41 | H72 | 120.7° | 120.0° |
| C39 | C40 | C41 | C42 | 167.6° | 180.0° |
| C40 | C39 | C38 | H67 | 12.1° | 60.0° |
| C40 | C39 | C38 | H68 | 130.5° | 60.0° |
| C40 | C39 | H69 | H70 | 117.6° | 120.0° |
| C39 | C40 | H71 | H72 | 117.9° | 120.0° |
| C39 | C40 | C41 | H73 | 47.0° | 59.9° |
| C39 | C40 | C41 | H74 | 71.8° | 60.0° |
| C40 | C41 | C42 | H73 | 120.6° | 120.1° |
| C40 | C41 | C42 | H74 | 120.6° | 119.9° |
| C41 | C40 | C39 | H69 | 70.0° | 59.9° |
| C41 | C40 | C39 | H70 | 48.4° | 60.1° |
| C41 | C40 | H71 | H72 | 117.9° | 119.9° |
| C40 | C41 | H73 | H74 | 118.1° | 119.9° |
| C40 | C41 | C42 | H75 | 180.0° | 60.0° |
| C40 | C41 | C42 | H76 | 60.0° | 60.0° |
| C40 | C41 | C42 | H27 | 60.0° | 180.0° |
| C42 | C41 | C40 | H71 | 71.8° | 59.9° |
| C42 | C41 | C40 | H72 | 46.9° | 60.0° |
| C42 | C41 | H73 | H74 | 118.1° | 120.0° |
| C41 | C42 | H75 | H76 | 120.0° | 120.0° |
| C41 | C42 | H75 | H27 | 120.0° | 120.0° |
| C41 | C42 | H76 | H27 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 73.6° | 55.0° |
| H1 | C1 | C2 | H3 | 165.7° | 65.1° |
| H4 | N1 | C9 | H10 | 153.6° | 120.0° |
| H4 | N1 | C9 | H11 | 34.6° | 120.0° |
| H5 | C4 | C8 | H9 | 166.8° | 177.7° |
| H6 | C5 | C6 | H7 | 58.2° | 57.6° |
| H6 | C5 | C14 | H20 | 128.7° | 175.0° |
| H6 | C5 | C14 | H21 | 8.6° | 65.0° |
| H7 | C6 | C7 | H8 | 55.8° | 57.1° |
| H7 | C6 | O9 | H23 | 60.7° | 60.1° |
| H8 | C7 | C8 | H9 | 171.2° | 177.2° |
| H8 | C7 | O10 | H24 | 61.5° | 60.3° |
| H25 | N2 | C8 | H9 | 136.8° | 145.1° |
| H12 | C10 | C11 | H14 | 89.2° | 60.0° |
| H12 | C10 | C11 | H15 | 29.4° | 180.0° |
| H12 | C10 | C9 | H10 | 178.8° | 59.9° |
| H12 | C10 | C9 | H11 | 59.7° | 180.0° |
| H13 | C10 | C11 | H14 | 151.9° | 180.0° |
| H13 | C10 | C11 | H15 | 89.5° | 60.0° |
| H13 | C10 | C9 | H10 | 62.4° | 180.0° |
| H13 | C10 | C9 | H11 | 178.6° | 60.0° |
| H14 | C11 | C12 | H16 | 164.1° | 180.0° |
| H14 | C11 | C12 | H17 | 77.4° | 60.0° |
| H15 | C11 | C12 | H16 | 45.6° | 59.9° |
| H15 | C11 | C12 | H17 | 164.0° | 180.0° |
| H16 | C12 | C13 | H18 | 75.0° | 180.0° |
| H16 | C12 | C13 | H19 | 166.8° | 59.9° |
| H17 | C12 | C13 | H18 | 43.5° | 59.9° |
| H17 | C12 | C13 | H19 | 74.7° | 180.0° |
| H18 | C13 | C28 | H46 | 128.0° | 180.0° |
| H18 | C13 | C28 | H47 | 113.6° | 59.9° |
| H19 | C13 | C28 | H46 | 9.8° | 60.0° |
| H19 | C13 | C28 | H47 | 128.2° | 180.0° |
| H20 | C14 | O8 | H22 | 60.1° | 60.0° |
| H21 | C14 | O8 | H22 | 60.0° | 60.0° |
| H26 | C16 | C50 | H83 | 59.3° | 180.0° |
| H26 | C16 | C50 | H81 | 179.3° | 60.0° |
| H26 | C16 | C50 | H82 | 60.7° | 60.0° |
| H28 | C16 | C50 | H83 | 59.4° | 60.0° |
| H28 | C16 | C50 | H81 | 60.6° | 180.0° |
| H28 | C16 | C50 | H82 | 179.4° | 60.0° |
| H29 | C17 | C18 | H31 | 155.1° | 65.0° |
| H30 | C17 | C18 | H31 | 86.3° | 175.0° |
| H31 | C18 | C19 | H32 | 70.9° | 175.1° |
| H31 | C18 | C19 | H33 | 49.7° | 65.0° |
| H34 | C21 | C22 | H36 | 163.6° | 180.0° |
| H34 | C21 | C22 | H37 | 77.3° | 60.1° |
| H35 | C21 | C22 | H36 | 45.0° | 60.1° |
| H35 | C21 | C22 | H37 | 164.2° | NaN° |
| H36 | C22 | C23 | H38 | 157.1° | 180.0° |
| H36 | C22 | C23 | H39 | 84.3° | 60.1° |
| H37 | C22 | C23 | H38 | 38.0° | 60.0° |
| H37 | C22 | C23 | H39 | 156.5° | 180.0° |
| H38 | C23 | C24 | H40 | 167.8° | NaN° |
| H38 | C23 | C24 | H41 | 73.5° | 60.0° |
| H39 | C23 | C24 | H40 | 49.3° | 60.0° |
| H39 | C23 | C24 | H41 | 167.9° | 180.0° |
| H40 | C24 | C38 | H67 | 169.6° | 180.0° |
| H40 | C24 | C38 | H68 | 72.0° | 60.0° |
| H41 | C24 | C38 | H67 | 51.0° | 60.0° |
| H41 | C24 | C38 | H68 | 169.4° | 180.0° |
| H43 | C26 | C27 | H45 | 139.7° | 179.9° |
| H43 | C26 | C27 | H44 | 101.7° | 59.9° |
| H42 | C26 | C27 | H45 | 20.8° | 60.0° |
| H42 | C26 | C27 | H44 | 139.4° | 180.0° |
| H45 | C27 | C43 | H77 | 179.4° | 180.0° |
| H45 | C27 | C43 | H78 | 62.4° | 59.9° |
| H44 | C27 | C43 | H77 | 61.9° | 59.9° |
| H44 | C27 | C43 | H78 | 56.3° | 180.0° |
| H46 | C28 | C29 | H48 | 67.4° | 180.0° |
| H46 | C28 | C29 | H49 | 51.0° | 60.0° |
| H47 | C28 | C29 | H48 | 174.2° | 60.0° |
| H47 | C28 | C29 | H49 | 67.4° | 180.0° |
| H48 | C29 | C30 | H50 | 114.5° | 179.9° |
| H48 | C29 | C30 | H51 | 127.1° | 60.1° |
| H49 | C29 | C30 | H50 | 3.9° | 60.0° |
| H49 | C29 | C30 | H51 | 114.5° | 180.0° |
| H50 | C30 | C31 | H52 | 84.6° | 180.0° |
| H50 | C30 | C31 | H53 | 157.2° | 60.0° |
| H51 | C30 | C31 | H52 | 33.8° | 60.0° |
| H51 | C30 | C31 | H53 | 84.4° | 180.0° |
| H52 | C31 | C32 | H54 | 114.4° | 180.0° |
| H52 | C31 | C32 | H55 | 127.2° | 60.0° |
| H53 | C31 | C32 | H54 | 3.8° | 60.1° |
| H53 | C31 | C32 | H55 | 114.6° | 180.0° |
| H54 | C32 | C33 | H56 | 63.2° | 180.0° |
| H54 | C32 | C33 | H57 | 55.2° | 60.0° |
| H55 | C32 | C33 | H56 | 178.4° | 60.0° |
| H55 | C32 | C33 | H57 | 63.2° | 180.0° |
| H56 | C33 | C34 | H58 | 145.2° | 180.0° |
| H56 | C33 | C34 | H59 | 26.9° | 60.0° |
| H57 | C33 | C34 | H58 | 96.3° | 60.0° |
| H57 | C33 | C34 | H59 | 145.4° | 180.0° |
| H58 | C34 | C35 | H60 | 69.4° | 180.0° |
| H58 | C34 | C35 | H61 | 48.6° | 60.0° |
| H59 | C34 | C35 | H60 | 172.3° | 60.1° |
| H59 | C34 | C35 | H61 | 69.8° | 180.0° |
| H60 | C35 | C36 | H62 | 162.2° | 180.0° |
| H60 | C35 | C36 | H63 | 43.3° | 60.0° |
| H61 | C35 | C36 | H62 | 79.8° | 60.1° |
| H61 | C35 | C36 | H63 | 161.3° | 180.0° |
| H62 | C36 | C37 | H64 | 59.5° | 180.0° |
| H62 | C36 | C37 | H65 | 179.5° | 60.0° |
| H62 | C36 | C37 | H66 | 60.6° | 60.0° |
| H63 | C36 | C37 | H64 | 59.4° | 60.0° |
| H63 | C36 | C37 | H65 | 60.6° | 180.0° |
| H63 | C36 | C37 | H66 | 179.5° | 60.0° |
| H64 | C37 | H65 | H66 | 120.0° | 120.0° |
| H67 | C38 | C39 | H69 | 108.7° | 180.0° |
| H67 | C38 | C39 | H70 | 132.8° | 60.0° |
| H68 | C38 | C39 | H69 | 9.7° | 60.1° |
| H68 | C38 | C39 | H70 | 108.8° | 180.0° |
| H69 | C39 | C40 | H71 | 169.3° | 180.0° |
| H69 | C39 | C40 | H72 | 50.6° | 60.0° |
| H70 | C39 | C40 | H71 | 72.2° | 60.0° |
| H70 | C39 | C40 | H72 | 169.1° | 180.0° |
| H71 | C40 | C41 | H73 | 167.6° | 180.0° |
| H71 | C40 | C41 | H74 | 48.9° | 60.1° |
| H72 | C40 | C41 | H73 | 73.7° | 60.1° |
| H72 | C40 | C41 | H74 | 167.5° | 180.0° |
| H73 | C41 | C42 | H75 | 59.4° | 180.0° |
| H73 | C41 | C42 | H76 | 179.4° | 60.0° |
| H73 | C41 | C42 | H27 | 60.6° | 59.9° |
| H74 | C41 | C42 | H75 | 59.4° | 60.0° |
| H74 | C41 | C42 | H76 | 60.6° | 180.0° |
| H74 | C41 | C42 | H27 | 179.4° | 60.0° |
| H75 | C42 | H76 | H27 | 120.0° | 120.0° |
| H77 | C43 | C44 | H79 | 115.9° | 180.0° |
| H77 | C43 | C44 | H80 | 125.6° | 60.0° |
| H78 | C43 | C44 | H79 | 2.3° | 60.0° |
| H78 | C43 | C44 | H80 | 116.2° | 180.0° |
| H79 | C44 | C48 | H88 | 178.5° | 180.0° |
| H79 | C44 | C48 | H89 | 63.1° | 60.0° |
| H80 | C44 | C48 | H88 | 60.0° | 60.0° |
| H80 | C44 | C48 | H89 | 178.4° | 180.0° |
| H88 | C48 | C49 | H90 | 88.8° | 179.9° |
| H88 | C48 | C49 | H91 | 152.5° | 60.0° |
| H89 | C48 | C49 | H90 | 29.6° | 60.0° |
| H89 | C48 | C49 | H91 | 89.0° | 180.0° |
| H90 | C49 | C51 | H84 | 59.3° | 180.0° |
| H90 | C49 | C51 | H85 | 179.3° | 60.0° |
| H90 | C49 | C51 | H86 | 60.7° | 60.0° |
| H91 | C49 | C51 | H84 | 59.3° | 60.0° |
| H91 | C49 | C51 | H85 | 60.7° | NaN° |
| H91 | C49 | C51 | H86 | 179.3° | 60.0° |
| H83 | C50 | H81 | H82 | 120.0° | 120.0° |
| H84 | C51 | H85 | H86 | 120.0° | 119.9° |
