PRD_002317
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| I1 | C7 | sing | 2.10Å | 2.10Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | C11 | sing | 1.46Å | 1.45Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.55Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.51Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | O3 | doub | 1.21Å | 1.22Å | |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| N5 | C24 | sing | 1.35Å | 1.32Å | |
| C24 | O5 | doub | 1.21Å | 1.23Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C25 | C21 | sing | 1.51Å | 1.53Å | |
| C25 | O6 | doub | 1.21Å | 1.23Å | |
| C21 | N4 | sing | 1.47Å | 1.46Å | |
| C20 | N4 | sing | 1.46Å | 1.48Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C26 | N6 | sing | 1.46Å | 1.46Å | |
| C26 | C31 | sing | 1.51Å | 1.52Å | |
| C31 | O7 | doub | 1.21Å | 1.22Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| N7 | C32 | sing | 1.46Å | 1.44Å | |
| N7 | H49 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | H50 | sing | 1.09Å | 1.10Å | |
| C33 | O8 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C36 | sing | 1.53Å | 1.52Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| C35 | C37 | sing | 1.53Å | 1.51Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | H56 | sing | 1.09Å | 1.10Å | |
| C37 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | H58 | sing | 1.09Å | 1.10Å | |
| C37 | H59 | sing | 1.09Å | 1.10Å | |
| N8 | C38 | sing | 1.47Å | 1.45Å | |
| N8 | H60 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.49Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.23Å | |
| C40 | O10 | sing | 1.43Å | 1.40Å | |
| C40 | H62 | sing | 1.09Å | 1.10Å | |
| C40 | H63 | sing | 1.09Å | 1.10Å | |
| O10 | H64 | sing | 0.97Å | 0.95Å | |
| N9 | C41 | sing | 1.47Å | 1.45Å | |
| N9 | H65 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C41 | C44 | sing | 1.51Å | 1.53Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | O11 | sing | 1.45Å | 1.44Å | |
| C42 | H67 | sing | 1.09Å | 1.10Å | |
| C43 | H68 | sing | 1.09Å | 1.10Å | |
| C43 | H69 | sing | 1.09Å | 1.10Å | |
| C43 | H70 | sing | 1.09Å | 1.10Å | |
| C44 | O12 | doub | 1.21Å | 1.22Å | |
| N10 | C45 | sing | 1.48Å | 1.45Å | |
| N10 | H71 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.52Å | |
| C45 | C47 | sing | 1.53Å | 1.50Å | |
| C45 | H72 | sing | 1.09Å | 1.10Å | |
| C46 | O13 | doub | 1.21Å | 1.23Å | |
| C47 | H73 | sing | 1.09Å | 1.10Å | |
| C47 | H74 | sing | 1.09Å | 1.10Å | |
| C47 | H75 | sing | 1.09Å | 1.10Å | |
| N11 | C48 | sing | 1.49Å | 1.46Å | |
| N11 | H76 | sing | 0.97Å | 1.00Å | |
| C48 | C49 | sing | 1.51Å | 1.53Å | |
| C48 | C50 | sing | 1.53Å | 1.53Å | |
| C48 | H77 | sing | 1.09Å | 1.10Å | |
| C49 | O14 | doub | 1.21Å | 1.23Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C50 | H78 | sing | 1.09Å | 1.10Å | |
| C50 | H79 | sing | 1.09Å | 1.10Å | |
| C51 | C52 | sing | 1.53Å | 1.51Å | |
| C51 | H80 | sing | 1.09Å | 1.10Å | |
| C51 | H81 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.52Å | |
| C52 | H82 | sing | 1.09Å | 1.10Å | |
| C52 | H83 | sing | 1.09Å | 1.10Å | |
| C53 | N12 | sing | 1.47Å | 1.48Å | |
| C53 | H84 | sing | 1.09Å | 1.10Å | |
| C53 | H85 | sing | 1.09Å | 1.10Å | |
| N12 | H86 | sing | 1.01Å | 1.00Å | |
| N12 | H87 | sing | 1.01Å | 1.00Å | |
| N12 | H88 | sing | 1.01Å | 1.00Å | |
| N13 | C54 | sing | 1.48Å | 1.45Å | |
| N13 | H89 | sing | 0.97Å | 1.00Å | |
| C54 | C55 | sing | 1.51Å | 1.54Å | |
| C54 | C56 | sing | 1.53Å | 1.55Å | |
| C54 | H90 | sing | 1.09Å | 1.10Å | |
| C55 | O15 | doub | 1.21Å | 1.22Å | |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C56 | C58 | sing | 1.53Å | 1.52Å | |
| C56 | H91 | sing | 1.09Å | 1.10Å | |
| C57 | C59 | sing | 1.53Å | 1.52Å | |
| C57 | H92 | sing | 1.09Å | 1.10Å | |
| C57 | H93 | sing | 1.09Å | 1.10Å | |
| C58 | H94 | sing | 1.09Å | 1.10Å | |
| C58 | H95 | sing | 1.09Å | 1.10Å | |
| C58 | H96 | sing | 1.09Å | 1.10Å | |
| C59 | H97 | sing | 1.09Å | 1.10Å | |
| C59 | H98 | sing | 1.09Å | 1.10Å | |
| C59 | H99 | sing | 1.09Å | 1.10Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | N3 | sing | 1.35Å | 1.34Å | |
| C18 | N4 | sing | 1.35Å | 1.34Å | |
| C25 | N6 | sing | 1.35Å | 1.34Å | |
| C31 | N7 | sing | 1.35Å | 1.33Å | |
| C33 | N8 | sing | 1.35Å | 1.33Å | |
| C39 | N9 | sing | 1.35Å | 1.34Å | |
| O11 | C55 | sing | 1.34Å | 1.37Å | |
| C44 | N10 | sing | 1.37Å | 1.33Å | |
| C46 | N11 | sing | 1.37Å | 1.34Å | |
| C49 | N13 | sing | 1.37Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | C2 | 121.0° | 120.0° |
| O1 | C10 | N2 | 124.3° | 120.0° |
| C10 | C2 | N1 | 113.5° | 109.5° |
| C10 | C2 | C3 | 108.7° | 109.5° |
| C10 | C2 | H5 | 107.7° | 109.5° |
| C2 | C10 | N2 | 114.8° | 120.0° |
| C1 | N1 | C2 | 113.7° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.4° | 109.4° |
| C1 | N1 | H4 | 108.4° | 111.0° |
| N1 | C2 | C3 | 110.5° | 109.5° |
| C2 | N1 | H4 | 108.4° | 111.0° |
| N1 | C2 | H5 | 108.6° | 109.4° |
| C2 | C3 | C4 | 111.8° | 109.5° |
| C3 | C2 | H5 | 107.7° | 109.4° |
| C2 | C3 | H6 | 108.9° | 109.5° |
| C2 | C3 | H7 | 108.9° | 109.4° |
| C9 | C8 | C7 | 119.4° | 120.0° |
| C8 | C9 | C4 | 121.1° | 120.0° |
| C9 | C8 | H10 | 120.3° | 120.0° |
| C8 | C9 | H11 | 119.5° | 120.0° |
| C8 | C7 | I1 | 120.3° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.0° |
| C7 | C8 | H10 | 120.3° | 120.0° |
| C9 | C4 | C3 | 121.3° | 120.0° |
| C9 | C4 | C5 | 118.4° | 120.0° |
| C4 | C9 | H11 | 119.4° | 120.0° |
| I1 | C7 | C6 | 119.3° | 120.0° |
| C7 | C6 | C5 | 119.4° | 120.0° |
| C7 | C6 | H9 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H6 | 108.9° | 109.5° |
| C4 | C3 | H7 | 108.9° | 109.5° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H8 | 119.3° | 120.0° |
| C6 | C5 | H8 | 119.3° | 120.0° |
| C5 | C6 | H9 | 120.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| C11 | N2 | H12 | 117.4° | 120.0° |
| N2 | C11 | C12 | 110.4° | 109.5° |
| N2 | C11 | C13 | 108.6° | 109.5° |
| N2 | C11 | H13 | 109.3° | 109.5° |
| C11 | N2 | C10 | 125.1° | 120.0° |
| H12 | N2 | C10 | 117.5° | 120.0° |
| C12 | C11 | C13 | 112.2° | 109.5° |
| C12 | C11 | H13 | 108.3° | 109.5° |
| C11 | C12 | O2 | 120.2° | 120.0° |
| C11 | C12 | N3 | 115.8° | 120.0° |
| C13 | C11 | H13 | 108.0° | 109.4° |
| C11 | C13 | C14 | 111.1° | 109.4° |
| C11 | C13 | C15 | 113.2° | 109.5° |
| C11 | C13 | H14 | 106.6° | 109.5° |
| O2 | C12 | N3 | 124.0° | 120.0° |
| C14 | C13 | C15 | 111.8° | 109.4° |
| C14 | C13 | H14 | 106.8° | 109.5° |
| C13 | C14 | C16 | 113.6° | 109.4° |
| C13 | C14 | H15 | 108.4° | 109.5° |
| C13 | C14 | H16 | 108.4° | 109.5° |
| C15 | C13 | H14 | 106.9° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| C13 | C15 | H18 | 109.4° | 109.4° |
| C13 | C15 | H19 | 109.5° | 109.4° |
| C16 | C14 | H15 | 108.4° | 109.5° |
| C16 | C14 | H16 | 108.4° | 109.4° |
| C14 | C16 | H20 | 109.5° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| C14 | C16 | H22 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H17 | C15 | H19 | 109.5° | 109.6° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H22 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| C17 | N3 | H23 | 118.2° | 120.0° |
| N3 | C17 | C18 | 110.1° | 109.5° |
| N3 | C17 | C19 | 111.7° | 109.5° |
| N3 | C17 | H24 | 109.1° | 109.5° |
| C17 | N3 | C12 | 123.7° | 120.0° |
| H23 | N3 | C12 | 118.1° | 120.0° |
| C18 | C17 | C19 | 109.5° | 109.5° |
| C18 | C17 | H24 | 108.1° | 109.4° |
| C17 | C18 | O3 | 119.3° | 120.0° |
| C17 | C18 | N4 | 116.9° | 120.0° |
| C19 | C17 | H24 | 108.3° | 109.4° |
| C17 | C19 | O4 | 111.4° | 109.4° |
| C17 | C19 | H25 | 109.0° | 109.5° |
| C17 | C19 | H26 | 109.0° | 109.5° |
| O3 | C18 | N4 | 123.6° | 120.0° |
| O4 | C19 | H25 | 109.0° | 109.4° |
| O4 | C19 | H26 | 109.0° | 109.4° |
| C19 | O4 | H27 | 109.5° | 114.0° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| C24 | C23 | C22 | 112.4° | 109.5° |
| C23 | C24 | N5 | 116.0° | 120.0° |
| C23 | C24 | O5 | 121.0° | 120.0° |
| C24 | C23 | H34 | 108.7° | 109.5° |
| C24 | C23 | H35 | 108.7° | 109.5° |
| C23 | C22 | C21 | 114.8° | 109.5° |
| C23 | C22 | H32 | 108.1° | 109.5° |
| C23 | C22 | H33 | 108.1° | 109.4° |
| C22 | C23 | H34 | 108.8° | 109.5° |
| C22 | C23 | H35 | 108.7° | 109.4° |
| N5 | C24 | O5 | 122.9° | 120.0° |
| C24 | N5 | H36 | 120.0° | 120.0° |
| C24 | N5 | H37 | 120.0° | 120.0° |
| C22 | C21 | C25 | 109.2° | 109.5° |
| C22 | C21 | N4 | 109.2° | 109.5° |
| C22 | C21 | H31 | 108.7° | 109.5° |
| C21 | C22 | H32 | 108.1° | 109.5° |
| C21 | C22 | H33 | 108.1° | 109.5° |
| C21 | C25 | O6 | 119.4° | 120.0° |
| C25 | C21 | N4 | 111.1° | 109.5° |
| C25 | C21 | H31 | 108.8° | 109.5° |
| C21 | C25 | N6 | 117.5° | 120.0° |
| O6 | C25 | N6 | 123.1° | 120.0° |
| C21 | N4 | C20 | 112.0° | 120.0° |
| N4 | C21 | H31 | 109.8° | 109.4° |
| C21 | N4 | C18 | 123.1° | 120.0° |
| N4 | C20 | H28 | 109.5° | 109.4° |
| N4 | C20 | H29 | 109.4° | 109.5° |
| N4 | C20 | H30 | 109.4° | 109.5° |
| C20 | N4 | C18 | 124.9° | 120.0° |
| H28 | C20 | H29 | 109.5° | 109.5° |
| H28 | C20 | H30 | 109.4° | 109.4° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H32 | C22 | H33 | 109.5° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| H36 | N5 | H37 | 120.0° | 120.0° |
| C28 | C27 | C29 | 111.4° | 109.5° |
| C28 | C27 | C26 | 111.8° | 109.5° |
| C28 | C27 | H40 | 107.3° | 109.5° |
| C27 | C28 | H41 | 109.5° | 109.5° |
| C27 | C28 | H42 | 109.5° | 109.4° |
| C27 | C28 | H43 | 109.5° | 109.5° |
| C29 | C27 | C26 | 111.7° | 109.5° |
| C27 | C29 | C30 | 113.3° | 109.5° |
| C29 | C27 | H40 | 107.2° | 109.5° |
| C27 | C29 | H44 | 108.5° | 109.5° |
| C27 | C29 | H45 | 108.5° | 109.5° |
| C27 | C26 | N6 | 113.8° | 109.4° |
| C27 | C26 | C31 | 110.9° | 109.5° |
| C27 | C26 | H39 | 107.1° | 109.5° |
| C26 | C27 | H40 | 107.0° | 109.5° |
| C30 | C29 | H44 | 108.5° | 109.5° |
| C30 | C29 | H45 | 108.5° | 109.5° |
| C29 | C30 | H46 | 109.5° | 109.5° |
| C29 | C30 | H47 | 109.5° | 109.5° |
| C29 | C30 | H48 | 109.5° | 109.5° |
| N6 | C26 | C31 | 109.4° | 109.5° |
| C26 | N6 | H38 | 119.5° | 120.0° |
| N6 | C26 | H39 | 108.0° | 109.5° |
| C26 | N6 | C25 | 121.1° | 120.0° |
| C26 | C31 | O7 | 121.6° | 120.0° |
| C31 | C26 | H39 | 107.4° | 109.5° |
| C26 | C31 | N7 | 114.2° | 120.0° |
| O7 | C31 | N7 | 124.2° | 120.0° |
| H38 | N6 | C25 | 119.4° | 120.0° |
| H41 | C28 | H42 | 109.4° | 109.5° |
| H41 | C28 | H43 | 109.5° | 109.4° |
| H42 | C28 | H43 | 109.5° | 109.5° |
| H44 | C29 | H45 | 109.5° | 109.4° |
| H46 | C30 | H47 | 109.5° | 109.5° |
| H46 | C30 | H48 | 109.5° | 109.4° |
| H47 | C30 | H48 | 109.5° | 109.5° |
| C32 | N7 | H49 | 117.9° | 120.0° |
| N7 | C32 | C33 | 106.1° | 109.5° |
| N7 | C32 | C34 | 110.3° | 109.5° |
| N7 | C32 | H50 | 110.1° | 109.5° |
| C32 | N7 | C31 | 124.2° | 120.0° |
| H49 | N7 | C31 | 118.0° | 120.0° |
| C33 | C32 | C34 | 112.7° | 109.5° |
| C33 | C32 | H50 | 109.0° | 109.5° |
| C32 | C33 | O8 | 119.9° | 120.0° |
| C32 | C33 | N8 | 117.1° | 120.0° |
| C34 | C32 | H50 | 108.7° | 109.5° |
| C32 | C34 | C35 | 112.0° | 109.5° |
| C32 | C34 | C36 | 111.6° | 109.4° |
| C32 | C34 | H51 | 107.0° | 109.5° |
| O8 | C33 | N8 | 123.0° | 120.0° |
| C35 | C34 | C36 | 111.5° | 109.5° |
| C35 | C34 | H51 | 107.1° | 109.5° |
| C34 | C35 | C37 | 114.9° | 109.4° |
| C34 | C35 | H52 | 108.1° | 109.5° |
| C34 | C35 | H53 | 108.1° | 109.5° |
| C36 | C34 | H51 | 107.2° | 109.5° |
| C34 | C36 | H54 | 109.5° | 109.5° |
| C34 | C36 | H55 | 109.5° | 109.5° |
| C34 | C36 | H56 | 109.4° | 109.5° |
| C37 | C35 | H52 | 108.1° | 109.5° |
| C37 | C35 | H53 | 108.1° | 109.5° |
| C35 | C37 | H57 | 109.5° | 109.4° |
| C35 | C37 | H58 | 109.5° | 109.5° |
| C35 | C37 | H59 | 109.4° | 109.5° |
| H52 | C35 | H53 | 109.5° | 109.5° |
| H54 | C36 | H55 | 109.5° | 109.4° |
| H54 | C36 | H56 | 109.5° | 109.5° |
| H55 | C36 | H56 | 109.5° | 109.4° |
| H57 | C37 | H58 | 109.4° | 109.4° |
| H57 | C37 | H59 | 109.5° | 109.5° |
| H58 | C37 | H59 | 109.5° | 109.5° |
| C38 | N8 | H60 | 119.8° | 120.0° |
| N8 | C38 | C39 | 109.7° | 109.4° |
| N8 | C38 | C40 | 111.4° | 109.5° |
| N8 | C38 | H61 | 108.2° | 109.5° |
| C38 | N8 | C33 | 120.4° | 120.0° |
| H60 | N8 | C33 | 119.8° | 120.0° |
| C39 | C38 | C40 | 112.5° | 109.5° |
| C39 | C38 | H61 | 107.2° | 109.5° |
| C38 | C39 | O9 | 120.6° | 120.0° |
| C38 | C39 | N9 | 115.4° | 120.0° |
| C40 | C38 | H61 | 107.7° | 109.5° |
| C38 | C40 | O10 | 109.6° | 109.5° |
| C38 | C40 | H62 | 109.4° | 109.5° |
| C38 | C40 | H63 | 109.4° | 109.5° |
| O9 | C39 | N9 | 123.8° | 120.0° |
| O10 | C40 | H62 | 109.5° | 109.5° |
| O10 | C40 | H63 | 109.4° | 109.4° |
| C40 | O10 | H64 | 109.5° | 114.0° |
| H62 | C40 | H63 | 109.4° | 109.5° |
| C41 | N9 | H65 | 118.8° | 120.0° |
| N9 | C41 | C42 | 108.9° | 109.5° |
| N9 | C41 | C44 | 112.2° | 109.5° |
| N9 | C41 | H66 | 109.4° | 109.5° |
| C41 | N9 | C39 | 122.4° | 120.0° |
| H65 | N9 | C39 | 118.8° | 120.0° |
| C42 | C41 | C44 | 109.6° | 109.4° |
| C42 | C41 | H66 | 108.5° | 109.5° |
| C41 | C42 | C43 | 112.0° | 109.5° |
| C41 | C42 | O11 | 109.9° | 109.3° |
| C41 | C42 | H67 | 108.7° | 109.5° |
| C44 | C41 | H66 | 108.4° | 109.5° |
| C41 | C44 | O12 | 120.5° | 120.6° |
| C41 | C44 | N10 | 117.9° | 119.0° |
| C43 | C42 | O11 | 108.0° | 109.5° |
| C43 | C42 | H67 | 108.6° | 109.5° |
| C42 | C43 | H68 | 109.5° | 109.4° |
| C42 | C43 | H69 | 109.5° | 109.4° |
| C42 | C43 | H70 | 109.4° | 109.5° |
| O11 | C42 | H67 | 109.7° | 109.5° |
| C42 | O11 | C55 | 115.8° | 117.1° |
| H68 | C43 | H69 | 109.5° | 109.6° |
| H68 | C43 | H70 | 109.4° | 109.5° |
| H69 | C43 | H70 | 109.5° | 109.5° |
| O12 | C44 | N10 | 121.5° | 120.4° |
| C45 | N10 | H71 | 119.4° | 122.3° |
| N10 | C45 | C46 | 109.7° | 108.5° |
| N10 | C45 | C47 | 110.9° | 109.6° |
| N10 | C45 | H72 | 109.0° | 109.6° |
| C45 | N10 | C44 | 121.3° | 115.5° |
| H71 | N10 | C44 | 119.3° | 122.2° |
| C46 | C45 | C47 | 110.7° | 109.6° |
| C46 | C45 | H72 | 108.1° | 109.7° |
| C45 | C46 | O13 | 119.4° | 120.8° |
| C45 | C46 | N11 | 117.0° | 118.4° |
| C47 | C45 | H72 | 108.4° | 109.8° |
| C45 | C47 | H73 | 109.5° | 109.5° |
| C45 | C47 | H74 | 109.5° | 109.5° |
| C45 | C47 | H75 | 109.5° | 109.4° |
| O13 | C46 | N11 | 123.6° | 120.8° |
| H73 | C47 | H74 | 109.5° | 109.5° |
| H73 | C47 | H75 | 109.5° | 109.5° |
| H74 | C47 | H75 | 109.5° | 109.4° |
| C48 | N11 | H76 | 119.1° | 123.2° |
| N11 | C48 | C49 | 109.2° | 108.1° |
| N11 | C48 | C50 | 111.2° | 109.7° |
| N11 | C48 | H77 | 108.8° | 109.7° |
| C48 | N11 | C46 | 121.7° | 113.6° |
| H76 | N11 | C46 | 119.2° | 123.2° |
| C49 | C48 | C50 | 111.6° | 109.7° |
| C49 | C48 | H77 | 107.9° | 109.7° |
| C48 | C49 | O14 | 120.7° | 120.6° |
| C48 | C49 | N13 | 116.8° | 118.8° |
| C50 | C48 | H77 | 107.9° | 109.8° |
| C48 | C50 | C51 | 115.4° | 109.5° |
| C48 | C50 | H78 | 108.0° | 109.4° |
| C48 | C50 | H79 | 108.0° | 109.5° |
| O14 | C49 | N13 | 122.5° | 120.6° |
| C51 | C50 | H78 | 108.0° | 109.5° |
| C51 | C50 | H79 | 107.9° | 109.5° |
| C50 | C51 | C52 | 112.9° | 109.5° |
| C50 | C51 | H80 | 108.6° | 109.5° |
| C50 | C51 | H81 | 108.6° | 109.5° |
| H78 | C50 | H79 | 109.4° | 109.5° |
| C52 | C51 | H80 | 108.6° | 109.4° |
| C52 | C51 | H81 | 108.6° | 109.5° |
| C51 | C52 | C53 | 113.5° | 109.5° |
| C51 | C52 | H82 | 108.5° | 109.5° |
| C51 | C52 | H83 | 108.5° | 109.5° |
| H80 | C51 | H81 | 109.5° | 109.5° |
| C53 | C52 | H82 | 108.4° | 109.5° |
| C53 | C52 | H83 | 108.4° | 109.5° |
| C52 | C53 | N12 | 111.7° | 109.5° |
| C52 | C53 | H84 | 108.9° | 109.5° |
| C52 | C53 | H85 | 108.9° | 109.5° |
| H82 | C52 | H83 | 109.5° | 109.5° |
| N12 | C53 | H84 | 108.9° | 109.4° |
| N12 | C53 | H85 | 108.9° | 109.5° |
| C53 | N12 | H86 | 109.5° | 109.4° |
| C53 | N12 | H87 | 109.5° | 109.5° |
| C53 | N12 | H88 | 109.5° | 109.5° |
| H84 | C53 | H85 | 109.5° | 109.4° |
| H86 | N12 | H87 | 109.5° | 109.5° |
| H86 | N12 | H88 | 109.4° | 109.5° |
| H87 | N12 | H88 | 109.5° | 109.5° |
| C54 | N13 | H89 | 119.5° | 122.3° |
| N13 | C54 | C55 | 106.3° | 108.5° |
| N13 | C54 | C56 | 111.8° | 109.7° |
| N13 | C54 | H90 | 109.0° | 109.6° |
| C54 | N13 | C49 | 121.1° | 115.5° |
| H89 | N13 | C49 | 119.5° | 122.2° |
| C55 | C54 | C56 | 114.1° | 109.6° |
| C55 | C54 | H90 | 107.8° | 109.6° |
| C54 | C55 | O15 | 121.7° | 120.0° |
| C54 | C55 | O11 | 112.2° | 119.9° |
| C56 | C54 | H90 | 107.7° | 109.8° |
| C54 | C56 | C57 | 113.8° | 109.4° |
| C54 | C56 | C58 | 110.4° | 109.5° |
| C54 | C56 | H91 | 106.8° | 109.5° |
| O15 | C55 | O11 | 126.0° | 120.1° |
| C57 | C56 | C58 | 111.2° | 109.5° |
| C57 | C56 | H91 | 107.1° | 109.5° |
| C56 | C57 | C59 | 114.7° | 109.5° |
| C56 | C57 | H92 | 108.2° | 109.5° |
| C56 | C57 | H93 | 108.2° | 109.5° |
| C58 | C56 | H91 | 107.1° | 109.5° |
| C56 | C58 | H94 | 109.5° | 109.5° |
| C56 | C58 | H95 | 109.4° | 109.5° |
| C56 | C58 | H96 | 109.5° | 109.5° |
| C59 | C57 | H92 | 108.1° | 109.4° |
| C59 | C57 | H93 | 108.2° | 109.5° |
| C57 | C59 | H97 | 109.5° | 109.4° |
| C57 | C59 | H98 | 109.5° | 109.5° |
| C57 | C59 | H99 | 109.5° | 109.5° |
| H92 | C57 | H93 | 109.5° | 109.5° |
| H94 | C58 | H95 | 109.5° | 109.5° |
| H94 | C58 | H96 | 109.5° | 109.5° |
| H95 | C58 | H96 | 109.5° | 109.4° |
| H97 | C59 | H98 | 109.5° | 109.5° |
| H97 | C59 | H99 | 109.5° | 109.5° |
| H98 | C59 | H99 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | C2 | N2 | 178.8° | 180.0° |
| O1 | C10 | C2 | N1 | 56.7° | 25.6° |
| O1 | C10 | C2 | C3 | 66.7° | 94.4° |
| O1 | C10 | C2 | H5 | 176.9° | 145.6° |
| O1 | C10 | N2 | C11 | 5.6° | 0.0° |
| O1 | C10 | N2 | H12 | 174.4° | 180.0° |
| C10 | C2 | N1 | C1 | 68.7° | 87.7° |
| C10 | C2 | N1 | C3 | 122.4° | 120.0° |
| C10 | C2 | N1 | H5 | 119.8° | 120.0° |
| C10 | C2 | C3 | H5 | 116.4° | 120.0° |
| C10 | C2 | C3 | C4 | 42.3° | 175.0° |
| C10 | C2 | N1 | H4 | 51.9° | 36.3° |
| C10 | C2 | C3 | H6 | 78.0° | 55.0° |
| C10 | C2 | C3 | H7 | 162.6° | 65.0° |
| C2 | C10 | N2 | C11 | 175.6° | 180.0° |
| C2 | C10 | N2 | H12 | 4.4° | 0.0° |
| C1 | N1 | C2 | H4 | 120.6° | 124.0° |
| C1 | N1 | C2 | C3 | 168.9° | 152.3° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | N1 | C2 | H5 | 51.0° | 32.4° |
| N1 | C2 | C3 | H5 | 118.4° | 120.0° |
| N1 | C2 | C3 | C4 | 167.4° | 65.0° |
| C2 | N1 | C1 | H1 | 180.0° | 175.1° |
| C2 | N1 | C1 | H2 | 60.0° | 64.9° |
| C2 | N1 | C1 | H3 | 60.0° | 55.1° |
| N1 | C2 | C3 | H6 | 47.1° | 175.1° |
| N1 | C2 | C3 | H7 | 72.2° | 55.0° |
| N1 | C2 | C10 | N2 | 124.5° | 154.4° |
| C2 | C3 | C4 | C9 | 120.3° | 90.3° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H7 | 120.4° | 120.0° |
| C2 | C3 | C4 | C5 | 56.9° | 90.0° |
| C3 | C2 | N1 | H4 | 70.5° | 83.7° |
| C2 | C3 | H6 | H7 | 119.0° | 120.0° |
| C3 | C2 | C10 | N2 | 112.1° | 85.6° |
| C9 | C8 | C7 | H10 | 180.0° | 179.5° |
| C8 | C9 | C4 | H11 | 180.0° | 179.4° |
| C9 | C8 | C7 | I1 | 179.7° | 179.7° |
| C9 | C8 | C7 | C6 | 0.2° | 0.2° |
| C8 | C9 | C4 | C3 | 178.2° | 179.7° |
| C8 | C9 | C4 | C5 | 1.0° | 0.6° |
| C7 | C8 | C9 | C4 | 0.6° | 0.5° |
| C8 | C7 | I1 | C6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H9 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 179.4° | 180.0° |
| C9 | C4 | C3 | C5 | 177.2° | 179.7° |
| C9 | C4 | C5 | C6 | 1.1° | 0.3° |
| C9 | C4 | C3 | H6 | 0.0° | 149.7° |
| C9 | C4 | C3 | H7 | 119.4° | 29.7° |
| C9 | C4 | C5 | H8 | 178.9° | 179.7° |
| C4 | C9 | C8 | H10 | 179.4° | 180.0° |
| I1 | C7 | C6 | C5 | 179.6° | 180.0° |
| I1 | C7 | C6 | H9 | 0.4° | 0.0° |
| I1 | C7 | C8 | H10 | 0.3° | 0.2° |
| C7 | C6 | C5 | C4 | 0.8° | 0.0° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | H8 | 179.2° | 180.0° |
| C6 | C7 | C8 | H10 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 178.4° | 180.0° |
| C4 | C3 | C2 | H5 | 74.1° | 55.0° |
| C4 | C3 | H6 | H7 | 118.9° | 120.0° |
| C3 | C4 | C5 | H8 | 1.6° | 0.0° |
| C3 | C4 | C9 | H11 | 1.7° | 0.3° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 177.2° | 30.0° |
| C5 | C4 | C3 | H7 | 63.5° | 150.0° |
| C4 | C5 | C6 | H9 | 179.3° | 180.0° |
| C5 | C4 | C9 | H11 | 179.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 59.4° | 60.9° |
| H2 | C1 | N1 | H4 | 60.6° | 59.1° |
| H3 | C1 | N1 | H4 | 179.3° | 179.1° |
| H4 | N1 | C2 | H5 | 171.7° | 156.3° |
| H5 | C2 | C3 | H6 | 165.5° | 65.0° |
| H5 | C2 | C3 | H7 | 46.2° | 175.0° |
| H5 | C2 | C10 | N2 | 4.3° | 34.3° |
| H8 | C5 | C6 | H9 | 0.7° | 0.0° |
| H10 | C8 | C9 | H11 | 0.6° | 0.5° |
| C11 | N2 | H12 | C10 | 180.0° | 180.0° |
| N2 | C11 | C12 | C13 | 121.2° | 120.0° |
| N2 | C11 | C12 | H13 | 119.6° | 120.0° |
| N2 | C11 | C13 | H13 | 118.4° | 120.0° |
| N2 | C11 | C12 | O2 | 36.4° | 0.0° |
| N2 | C11 | C13 | C14 | 105.8° | 60.0° |
| N2 | C11 | C13 | C15 | 127.5° | 60.0° |
| N2 | C11 | C13 | H14 | 10.2° | 180.0° |
| N2 | C11 | C12 | N3 | 144.7° | 179.9° |
| H12 | N2 | C11 | C12 | 122.1° | 25.0° |
| H12 | N2 | C11 | C13 | 1.3° | 95.1° |
| H12 | N2 | C11 | H13 | 118.9° | 145.0° |
| C12 | C11 | C13 | H13 | 119.4° | 120.0° |
| C11 | C12 | O2 | N3 | 178.8° | 179.9° |
| C12 | C11 | C13 | C14 | 131.9° | 60.0° |
| C12 | C11 | C13 | C15 | 5.3° | 180.0° |
| C12 | C11 | C13 | H14 | 112.0° | 60.0° |
| C11 | C12 | N3 | C17 | 166.3° | 180.0° |
| C11 | C12 | N3 | H23 | 13.7° | 0.1° |
| C12 | C11 | N2 | C10 | 57.9° | 155.0° |
| C13 | C11 | C12 | O2 | 84.8° | 120.0° |
| C11 | C13 | C14 | C15 | 127.4° | 120.0° |
| C11 | C13 | C14 | H14 | 115.9° | 120.0° |
| C11 | C13 | C15 | H14 | 117.1° | 120.0° |
| C11 | C13 | C14 | C16 | 93.8° | 175.0° |
| C11 | C13 | C14 | H15 | 145.6° | 65.0° |
| C11 | C13 | C14 | H16 | 26.9° | 55.1° |
| C11 | C13 | C15 | H17 | 180.0° | 180.0° |
| C11 | C13 | C15 | H18 | 60.0° | 60.0° |
| C11 | C13 | C15 | H19 | 60.0° | 59.9° |
| C13 | C11 | N2 | C10 | 178.7° | 85.0° |
| C13 | C11 | C12 | N3 | 94.1° | 59.9° |
| H13 | C11 | C12 | O2 | 156.0° | 120.1° |
| H13 | C11 | C13 | C14 | 12.6° | 180.0° |
| H13 | C11 | C13 | C15 | 114.1° | 60.0° |
| H13 | C11 | C13 | H14 | 128.6° | 60.0° |
| H13 | C11 | N2 | C10 | 61.1° | 35.0° |
| H13 | C11 | C12 | N3 | 25.1° | 60.1° |
| O2 | C12 | N3 | C17 | 12.5° | 0.1° |
| O2 | C12 | N3 | H23 | 167.5° | 180.0° |
| C14 | C13 | C15 | H14 | 116.6° | 120.0° |
| C13 | C14 | C16 | H15 | 120.6° | 120.0° |
| C13 | C14 | C16 | H16 | 120.6° | 119.9° |
| C13 | C14 | H15 | H16 | 118.1° | 120.0° |
| C14 | C13 | C15 | H17 | 53.7° | 60.1° |
| C14 | C13 | C15 | H18 | 173.7° | 180.0° |
| C14 | C13 | C15 | H19 | 66.3° | 60.0° |
| C13 | C14 | C16 | H20 | 180.0° | 180.0° |
| C13 | C14 | C16 | H21 | 60.0° | 60.0° |
| C13 | C14 | C16 | H22 | 60.0° | 60.1° |
| C15 | C13 | C14 | C16 | 138.8° | 65.0° |
| C15 | C13 | C14 | H15 | 18.2° | 55.0° |
| C15 | C13 | C14 | H16 | 100.6° | 175.1° |
| C13 | C15 | H17 | H18 | 120.0° | 119.9° |
| C13 | C15 | H17 | H19 | 120.0° | 120.0° |
| C13 | C15 | H18 | H19 | 120.0° | 119.9° |
| H14 | C13 | C14 | C16 | 22.2° | 55.0° |
| H14 | C13 | C14 | H15 | 98.4° | 175.0° |
| H14 | C13 | C14 | H16 | 142.8° | 64.9° |
| H14 | C13 | C15 | H17 | 62.9° | 59.9° |
| H14 | C13 | C15 | H18 | 57.1° | 60.0° |
| H14 | C13 | C15 | H19 | 177.1° | 180.0° |
| C16 | C14 | H15 | H16 | 118.1° | 120.0° |
| C14 | C16 | H20 | H21 | 120.0° | 120.1° |
| C14 | C16 | H20 | H22 | 120.0° | 119.9° |
| C14 | C16 | H21 | H22 | 120.0° | 120.0° |
| H15 | C14 | C16 | H20 | 59.4° | 59.9° |
| H15 | C14 | C16 | H21 | 179.4° | 180.0° |
| H15 | C14 | C16 | H22 | 60.6° | 60.0° |
| H16 | C14 | C16 | H20 | 59.4° | 60.1° |
| H16 | C14 | C16 | H21 | 60.6° | 59.9° |
| H16 | C14 | C16 | H22 | 179.4° | 180.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.1° |
| H20 | C16 | H21 | H22 | 120.0° | 119.9° |
| C17 | N3 | H23 | C12 | 180.0° | 179.9° |
| N3 | C17 | C18 | C19 | 123.1° | 120.1° |
| N3 | C17 | C18 | H24 | 119.1° | 120.0° |
| N3 | C17 | C19 | H24 | 120.2° | 120.0° |
| N3 | C17 | C18 | O3 | 27.8° | 0.0° |
| N3 | C17 | C19 | O4 | 81.2° | 65.0° |
| N3 | C17 | C19 | H25 | 39.1° | 175.0° |
| N3 | C17 | C19 | H26 | 158.5° | 54.9° |
| N3 | C17 | C18 | N4 | 156.6° | 180.0° |
| H23 | N3 | C17 | C18 | 63.8° | 25.1° |
| H23 | N3 | C17 | C19 | 58.1° | 95.0° |
| H23 | N3 | C17 | H24 | 177.8° | 145.1° |
| C18 | C17 | C19 | H24 | 117.6° | 119.9° |
| C17 | C18 | O3 | N4 | 175.3° | 180.0° |
| C18 | C17 | C19 | O4 | 156.6° | 55.0° |
| C18 | C17 | C19 | H25 | 83.1° | 64.9° |
| C18 | C17 | C19 | H26 | 36.3° | 175.0° |
| C17 | C18 | N4 | C21 | 166.7° | 180.0° |
| C17 | C18 | N4 | C20 | 11.9° | 0.0° |
| C18 | C17 | N3 | C12 | 116.2° | 155.1° |
| C19 | C17 | C18 | O3 | 95.3° | 120.0° |
| C17 | C19 | O4 | H25 | 120.3° | 120.0° |
| C17 | C19 | O4 | H26 | 120.3° | 120.0° |
| C17 | C19 | H25 | H26 | 119.1° | 120.1° |
| C17 | C19 | O4 | H27 | 180.0° | 180.0° |
| C19 | C17 | N3 | C12 | 122.0° | 84.9° |
| C19 | C17 | C18 | N4 | 80.3° | 60.0° |
| H24 | C17 | C18 | O3 | 146.9° | 120.1° |
| H24 | C17 | C19 | O4 | 39.0° | 175.0° |
| H24 | C17 | C19 | H25 | 159.3° | 55.0° |
| H24 | C17 | C19 | H26 | 81.3° | 65.1° |
| H24 | C17 | N3 | C12 | 2.2° | 35.1° |
| H24 | C17 | C18 | N4 | 37.5° | 60.0° |
| O3 | C18 | N4 | C21 | 8.7° | 0.0° |
| O3 | C18 | N4 | C20 | 172.7° | 180.0° |
| O4 | C19 | H25 | H26 | 119.1° | 119.9° |
| H25 | C19 | O4 | H27 | 59.7° | 60.0° |
| H26 | C19 | O4 | H27 | 59.7° | 60.0° |
| C24 | C23 | C22 | H34 | 120.4° | 120.1° |
| C24 | C23 | C22 | H35 | 120.4° | 120.0° |
| C23 | C24 | N5 | O5 | 179.9° | 180.0° |
| C24 | C23 | C22 | C21 | 67.7° | 180.0° |
| C24 | C23 | C22 | H32 | 53.1° | 59.9° |
| C24 | C23 | C22 | H33 | 171.5° | 60.0° |
| C24 | C23 | H34 | H35 | 118.7° | 120.0° |
| C23 | C24 | N5 | H36 | 179.9° | 0.1° |
| C23 | C24 | N5 | H37 | 0.1° | 180.0° |
| C22 | C23 | C24 | N5 | 158.5° | 180.0° |
| C22 | C23 | C24 | O5 | 21.5° | 0.0° |
| C23 | C22 | C21 | H32 | 120.8° | 120.0° |
| C23 | C22 | C21 | H33 | 120.8° | 120.0° |
| C23 | C22 | C21 | C25 | 120.5° | 175.0° |
| C23 | C22 | C21 | N4 | 117.9° | 65.0° |
| C23 | C22 | C21 | H31 | 1.9° | 55.0° |
| C23 | C22 | H32 | H33 | 117.6° | 119.9° |
| C22 | C23 | H34 | H35 | 118.7° | 119.9° |
| N5 | C24 | C23 | H34 | 81.1° | 60.0° |
| N5 | C24 | C23 | H35 | 38.1° | 60.1° |
| C24 | N5 | H36 | H37 | 180.0° | 179.9° |
| O5 | C24 | C23 | H34 | 99.0° | 120.0° |
| O5 | C24 | C23 | H35 | 141.9° | 120.0° |
| O5 | C24 | N5 | H36 | 0.0° | 179.9° |
| O5 | C24 | N5 | H37 | 180.0° | 0.0° |
| C22 | C21 | C25 | N4 | 120.5° | 120.0° |
| C22 | C21 | C25 | H31 | 118.5° | 120.0° |
| C22 | C21 | C25 | O6 | 79.4° | 120.1° |
| C22 | C21 | N4 | H31 | 119.1° | 120.0° |
| C22 | C21 | N4 | C20 | 48.8° | 60.0° |
| C21 | C22 | H32 | H33 | 117.6° | 120.0° |
| C21 | C22 | C23 | H34 | 171.9° | 60.0° |
| C21 | C22 | C23 | H35 | 52.7° | 60.0° |
| C22 | C21 | N4 | C18 | 130.0° | 120.0° |
| C22 | C21 | C25 | N6 | 100.6° | 60.1° |
| C21 | C25 | O6 | N6 | 180.0° | 179.9° |
| C25 | C21 | N4 | H31 | 120.4° | 120.0° |
| C25 | C21 | N4 | C20 | 71.7° | 60.0° |
| C25 | C21 | C22 | H32 | 118.7° | 55.0° |
| C25 | C21 | C22 | H33 | 0.3° | 65.0° |
| C21 | C25 | N6 | C26 | 161.9° | 180.0° |
| C21 | C25 | N6 | H38 | 18.1° | 0.1° |
| C25 | C21 | N4 | C18 | 109.6° | 120.0° |
| O6 | C25 | C21 | N4 | 41.1° | 0.1° |
| O6 | C25 | C21 | H31 | 162.1° | 119.9° |
| O6 | C25 | N6 | C26 | 18.1° | 0.1° |
| O6 | C25 | N6 | H38 | 161.9° | 180.0° |
| C21 | N4 | C20 | C18 | 178.7° | 180.0° |
| C21 | N4 | C20 | H28 | 180.0° | 90.0° |
| C21 | N4 | C20 | H29 | 60.0° | 30.0° |
| C21 | N4 | C20 | H30 | 60.0° | 150.0° |
| N4 | C21 | C22 | H32 | 2.9° | 175.0° |
| N4 | C21 | C22 | H33 | 121.3° | 55.0° |
| N4 | C21 | C25 | N6 | 138.9° | 179.9° |
| N4 | C20 | H28 | H29 | 120.0° | 120.0° |
| N4 | C20 | H28 | H30 | 120.0° | 120.0° |
| N4 | C20 | H29 | H30 | 120.0° | 120.1° |
| C20 | N4 | C21 | H31 | 167.9° | 180.0° |
| H28 | C20 | H29 | H30 | 120.0° | 119.9° |
| H28 | C20 | N4 | C18 | 1.3° | 90.0° |
| H29 | C20 | N4 | C18 | 118.7° | 150.0° |
| H30 | C20 | N4 | C18 | 121.2° | 29.9° |
| H31 | C21 | C22 | H32 | 122.7° | 65.0° |
| H31 | C21 | C22 | H33 | 118.9° | 175.0° |
| H31 | C21 | N4 | C18 | 10.9° | 0.0° |
| H31 | C21 | C25 | N6 | 17.9° | 59.9° |
| H32 | C22 | C23 | H34 | 67.3° | 180.0° |
| H32 | C22 | C23 | H35 | 173.5° | 60.0° |
| H33 | C22 | C23 | H34 | 51.1° | 60.0° |
| H33 | C22 | C23 | H35 | 68.0° | 180.0° |
| C28 | C27 | C29 | C26 | 125.9° | 120.0° |
| C28 | C27 | C29 | H40 | 117.1° | 120.0° |
| C28 | C27 | C26 | H40 | 117.3° | 120.0° |
| C28 | C27 | C29 | C30 | 45.5° | 172.6° |
| C28 | C27 | C26 | N6 | 50.2° | 52.0° |
| C28 | C27 | C26 | C31 | 73.7° | 68.0° |
| C28 | C27 | C26 | H39 | 169.5° | 171.9° |
| C27 | C28 | H41 | H42 | 120.0° | 120.0° |
| C27 | C28 | H41 | H43 | 120.0° | 120.0° |
| C27 | C28 | H42 | H43 | 120.0° | 120.0° |
| C28 | C27 | C29 | H44 | 75.0° | 52.5° |
| C28 | C27 | C29 | H45 | 166.1° | 67.4° |
| C29 | C27 | C26 | H40 | 117.1° | 120.0° |
| C27 | C29 | C30 | H44 | 120.6° | 120.0° |
| C27 | C29 | C30 | H45 | 120.6° | 120.0° |
| C29 | C27 | C26 | N6 | 75.5° | 68.0° |
| C29 | C27 | C26 | C31 | 160.7° | 172.0° |
| C29 | C27 | C26 | H39 | 43.9° | 51.9° |
| C29 | C27 | C28 | H41 | 180.0° | 64.9° |
| C29 | C27 | C28 | H42 | 60.0° | 175.1° |
| C29 | C27 | C28 | H43 | 60.0° | 55.1° |
| C27 | C29 | H44 | H45 | 118.2° | 120.0° |
| C27 | C29 | C30 | H46 | 180.0° | 173.2° |
| C27 | C29 | C30 | H47 | 60.0° | 53.2° |
| C27 | C29 | C30 | H48 | 60.0° | 66.8° |
| C26 | C27 | C29 | C30 | 171.4° | 67.4° |
| C27 | C26 | N6 | C31 | 124.6° | 120.0° |
| C27 | C26 | N6 | H39 | 118.8° | 120.0° |
| C27 | C26 | C31 | H39 | 116.6° | 120.0° |
| C27 | C26 | C31 | O7 | 114.5° | 117.0° |
| C27 | C26 | N6 | H38 | 71.2° | 95.1° |
| C26 | C27 | C28 | H41 | 54.2° | 175.1° |
| C26 | C27 | C28 | H42 | 65.8° | 55.1° |
| C26 | C27 | C28 | H43 | 174.2° | 64.9° |
| C26 | C27 | C29 | H44 | 50.8° | 172.5° |
| C26 | C27 | C29 | H45 | 68.0° | 52.6° |
| C27 | C26 | N6 | C25 | 108.8° | 85.1° |
| C27 | C26 | C31 | N7 | 65.8° | 63.0° |
| C30 | C29 | C27 | H40 | 71.6° | 52.6° |
| C30 | C29 | H44 | H45 | 118.3° | 120.0° |
| C29 | C30 | H46 | H47 | 120.0° | 120.0° |
| C29 | C30 | H46 | H48 | 120.0° | 120.0° |
| C29 | C30 | H47 | H48 | 120.0° | 120.0° |
| N6 | C26 | C31 | H39 | 117.0° | 120.0° |
| N6 | C26 | C31 | O7 | 11.9° | 3.0° |
| C26 | N6 | H38 | C25 | 180.0° | 179.9° |
| N6 | C26 | C27 | H40 | 167.4° | 172.0° |
| N6 | C26 | C31 | N7 | 167.9° | 177.1° |
| C26 | C31 | O7 | N7 | 179.8° | 180.0° |
| C31 | C26 | N6 | H38 | 53.4° | 24.9° |
| C31 | C26 | C27 | H40 | 43.6° | 52.0° |
| C26 | C31 | N7 | C32 | 178.8° | 176.6° |
| C26 | C31 | N7 | H49 | 1.2° | 3.4° |
| C31 | C26 | N6 | C25 | 126.6° | 154.9° |
| O7 | C31 | C26 | H39 | 128.9° | 123.0° |
| O7 | C31 | N7 | C32 | 1.0° | 3.3° |
| O7 | C31 | N7 | H49 | 179.0° | 176.7° |
| H38 | N6 | C26 | H39 | 170.0° | 145.0° |
| H39 | C26 | C27 | H40 | 73.2° | 68.1° |
| H39 | C26 | N6 | C25 | 10.0° | 34.9° |
| H39 | C26 | C31 | N7 | 50.9° | 57.1° |
| H40 | C27 | C28 | H41 | 62.9° | 55.1° |
| H40 | C27 | C28 | H42 | 177.1° | 64.9° |
| H40 | C27 | C28 | H43 | 57.1° | 175.1° |
| H40 | C27 | C29 | H44 | 167.8° | 67.4° |
| H40 | C27 | C29 | H45 | 49.0° | 172.6° |
| H41 | C28 | H42 | H43 | 120.0° | 120.0° |
| H44 | C29 | C30 | H46 | 59.4° | 66.7° |
| H44 | C29 | C30 | H47 | 179.4° | 173.2° |
| H44 | C29 | C30 | H48 | 60.6° | 53.3° |
| H45 | C29 | C30 | H46 | 59.5° | 53.2° |
| H45 | C29 | C30 | H47 | 60.5° | 66.8° |
| H45 | C29 | C30 | H48 | 179.5° | 173.2° |
| H46 | C30 | H47 | H48 | 120.0° | 120.0° |
| C32 | N7 | H49 | C31 | 180.0° | 180.0° |
| N7 | C32 | C33 | C34 | 120.8° | 120.0° |
| N7 | C32 | C33 | H50 | 118.5° | 120.0° |
| N7 | C32 | C34 | H50 | 120.7° | 120.1° |
| N7 | C32 | C33 | O8 | 58.4° | 1.7° |
| N7 | C32 | C34 | C35 | 50.1° | 54.9° |
| N7 | C32 | C34 | C36 | 175.9° | 65.1° |
| N7 | C32 | C34 | H51 | 67.1° | 174.9° |
| N7 | C32 | C33 | N8 | 120.6° | 178.3° |
| H49 | N7 | C32 | C33 | 57.4° | 32.0° |
| H49 | N7 | C32 | C34 | 64.9° | 88.0° |
| H49 | N7 | C32 | H50 | 175.2° | 152.0° |
| C33 | C32 | C34 | H50 | 120.9° | 120.0° |
| C32 | C33 | O8 | N8 | 179.0° | 180.0° |
| C33 | C32 | C34 | C35 | 168.4° | 65.1° |
| C33 | C32 | C34 | C36 | 65.7° | 174.9° |
| C33 | C32 | C34 | H51 | 51.3° | 55.0° |
| C32 | C33 | N8 | C38 | 172.4° | 175.0° |
| C32 | C33 | N8 | H60 | 7.6° | 5.0° |
| C33 | C32 | N7 | C31 | 122.6° | 148.0° |
| C34 | C32 | C33 | O8 | 62.4° | 121.7° |
| C32 | C34 | C35 | C36 | 125.9° | 120.0° |
| C32 | C34 | C35 | H51 | 117.1° | 120.0° |
| C32 | C34 | C36 | H51 | 116.9° | 120.0° |
| C32 | C34 | C35 | C37 | 177.5° | 67.2° |
| C32 | C34 | C35 | H52 | 56.7° | 172.8° |
| C32 | C34 | C35 | H53 | 61.7° | 52.8° |
| C32 | C34 | C36 | H54 | 180.0° | 55.4° |
| C32 | C34 | C36 | H55 | 60.0° | 175.3° |
| C32 | C34 | C36 | H56 | 60.0° | 64.7° |
| C34 | C32 | N7 | C31 | 115.1° | 92.0° |
| C34 | C32 | C33 | N8 | 118.6° | 58.3° |
| H50 | C32 | C33 | O8 | 176.9° | 118.3° |
| H50 | C32 | C34 | C35 | 70.7° | 175.0° |
| H50 | C32 | C34 | C36 | 55.2° | 55.0° |
| H50 | C32 | C34 | H51 | 172.2° | 65.0° |
| H50 | C32 | N7 | C31 | 4.8° | 28.0° |
| H50 | C32 | C33 | N8 | 2.2° | 61.7° |
| O8 | C33 | N8 | C38 | 8.6° | 5.0° |
| O8 | C33 | N8 | H60 | 171.4° | 175.0° |
| C35 | C34 | C36 | H51 | 116.9° | 120.0° |
| C34 | C35 | C37 | H52 | 120.8° | 120.0° |
| C34 | C35 | C37 | H53 | 120.8° | 120.0° |
| C34 | C35 | H52 | H53 | 117.6° | 120.0° |
| C35 | C34 | C36 | H54 | 53.9° | 64.6° |
| C35 | C34 | C36 | H55 | 173.9° | 55.3° |
| C35 | C34 | C36 | H56 | 66.2° | 175.3° |
| C34 | C35 | C37 | H57 | 180.0° | 166.4° |
| C34 | C35 | C37 | H58 | 60.0° | 73.7° |
| C34 | C35 | C37 | H59 | 60.0° | 46.3° |
| C36 | C34 | C35 | C37 | 51.6° | 172.8° |
| C36 | C34 | C35 | H52 | 69.2° | 52.8° |
| C36 | C34 | C35 | H53 | 172.3° | 67.2° |
| C34 | C36 | H54 | H55 | 120.0° | 120.0° |
| C34 | C36 | H54 | H56 | 120.0° | 120.1° |
| C34 | C36 | H55 | H56 | 120.0° | 120.0° |
| H51 | C34 | C35 | C37 | 65.4° | 52.8° |
| H51 | C34 | C35 | H52 | 173.8° | 67.2° |
| H51 | C34 | C35 | H53 | 55.3° | 172.8° |
| H51 | C34 | C36 | H54 | 63.1° | 175.4° |
| H51 | C34 | C36 | H55 | 56.9° | 64.7° |
| H51 | C34 | C36 | H56 | 176.9° | 55.3° |
| C37 | C35 | H52 | H53 | 117.5° | 120.0° |
| C35 | C37 | H57 | H58 | 120.0° | 120.0° |
| C35 | C37 | H57 | H59 | 120.0° | 120.0° |
| C35 | C37 | H58 | H59 | 120.0° | 120.0° |
| H52 | C35 | C37 | H57 | 59.2° | 46.3° |
| H52 | C35 | C37 | H58 | 179.2° | 166.3° |
| H52 | C35 | C37 | H59 | 60.8° | 73.7° |
| H53 | C35 | C37 | H57 | 59.2° | 73.7° |
| H53 | C35 | C37 | H58 | 60.8° | 46.3° |
| H53 | C35 | C37 | H59 | 179.2° | 166.3° |
| H54 | C36 | H55 | H56 | 120.0° | 120.0° |
| H57 | C37 | H58 | H59 | 120.0° | 120.1° |
| C38 | N8 | H60 | C33 | 180.0° | 180.0° |
| N8 | C38 | C39 | C40 | 124.5° | 120.0° |
| N8 | C38 | C39 | H61 | 117.3° | 120.0° |
| N8 | C38 | C40 | H61 | 118.5° | 120.0° |
| N8 | C38 | C39 | O9 | 9.0° | 0.0° |
| N8 | C38 | C40 | O10 | 79.3° | 65.0° |
| N8 | C38 | C40 | H62 | 160.6° | 175.0° |
| N8 | C38 | C40 | H63 | 40.7° | 55.0° |
| N8 | C38 | C39 | N9 | 168.0° | 180.0° |
| H60 | N8 | C38 | C39 | 64.7° | 25.0° |
| H60 | N8 | C38 | C40 | 60.5° | 95.0° |
| H60 | N8 | C38 | H61 | 178.7° | 145.0° |
| C39 | C38 | C40 | H61 | 117.9° | 120.0° |
| C38 | C39 | O9 | N9 | 176.8° | 180.0° |
| C39 | C38 | C40 | O10 | 44.3° | 55.0° |
| C39 | C38 | C40 | H62 | 75.7° | 65.0° |
| C39 | C38 | C40 | H63 | 164.3° | 174.9° |
| C38 | C39 | N9 | C41 | 176.2° | 180.0° |
| C38 | C39 | N9 | H65 | 3.8° | 0.1° |
| C39 | C38 | N8 | C33 | 115.3° | 155.0° |
| C40 | C38 | C39 | O9 | 115.5° | 120.0° |
| C38 | C40 | O10 | H62 | 120.0° | 120.0° |
| C38 | C40 | O10 | H63 | 120.0° | 120.0° |
| C38 | C40 | H62 | H63 | 119.9° | 120.1° |
| C38 | C40 | O10 | H64 | 180.0° | 180.0° |
| C40 | C38 | N8 | C33 | 119.5° | 85.0° |
| C40 | C38 | C39 | N9 | 67.4° | 60.0° |
| H61 | C38 | C39 | O9 | 126.3° | 120.0° |
| H61 | C38 | C40 | O10 | 162.2° | 175.0° |
| H61 | C38 | C40 | H62 | 42.2° | 55.0° |
| H61 | C38 | C40 | H63 | 77.7° | 65.0° |
| H61 | C38 | N8 | C33 | 1.3° | 35.0° |
| H61 | C38 | C39 | N9 | 50.8° | 60.0° |
| O9 | C39 | N9 | C41 | 6.8° | 0.0° |
| O9 | C39 | N9 | H65 | 173.2° | 179.9° |
| O10 | C40 | H62 | H63 | 119.9° | 120.0° |
| H62 | C40 | O10 | H64 | 60.0° | 60.0° |
| H63 | C40 | O10 | H64 | 60.0° | 60.0° |
| C41 | N9 | H65 | C39 | 180.0° | 179.9° |
| N9 | C41 | C42 | C44 | 123.0° | 120.0° |
| N9 | C41 | C42 | H66 | 118.9° | 120.0° |
| N9 | C41 | C44 | H66 | 120.8° | 120.0° |
| N9 | C41 | C42 | C43 | 66.0° | 4.7° |
| N9 | C41 | C42 | O11 | 53.9° | 115.2° |
| N9 | C41 | C42 | H67 | 173.9° | 124.8° |
| N9 | C41 | C44 | O12 | 173.3° | 134.9° |
| N9 | C41 | C44 | N10 | 11.0° | 45.1° |
| H65 | N9 | C41 | C42 | 66.2° | 65.2° |
| H65 | N9 | C41 | C44 | 55.2° | 54.7° |
| H65 | N9 | C41 | H66 | 175.5° | 174.7° |
| C42 | C41 | C44 | H66 | 118.2° | 120.0° |
| C41 | C42 | C43 | O11 | 121.1° | 119.8° |
| C41 | C42 | C43 | H67 | 120.0° | 120.1° |
| C41 | C42 | O11 | H67 | 119.4° | 120.0° |
| C41 | C42 | C43 | H68 | 180.0° | 64.1° |
| C41 | C42 | C43 | H69 | 60.0° | 175.9° |
| C41 | C42 | C43 | H70 | 60.0° | 55.9° |
| C42 | C41 | C44 | O12 | 52.3° | 14.9° |
| C42 | C41 | N9 | C39 | 113.8° | 114.7° |
| C41 | C42 | O11 | C55 | 154.8° | 115.3° |
| C42 | C41 | C44 | N10 | 132.0° | 165.1° |
| C44 | C41 | C42 | C43 | 171.0° | 124.7° |
| C44 | C41 | C42 | O11 | 69.1° | 4.8° |
| C44 | C41 | C42 | H67 | 50.9° | 115.2° |
| C41 | C44 | O12 | N10 | 175.5° | 180.0° |
| C41 | C44 | N10 | C45 | 172.6° | 179.9° |
| C41 | C44 | N10 | H71 | 7.4° | 0.0° |
| C44 | C41 | N9 | C39 | 124.8° | 125.4° |
| H66 | C41 | C42 | C43 | 52.9° | 115.3° |
| H66 | C41 | C42 | O11 | 172.8° | 124.8° |
| H66 | C41 | C42 | H67 | 67.2° | 4.8° |
| H66 | C41 | C44 | O12 | 65.9° | 105.0° |
| H66 | C41 | N9 | C39 | 4.5° | 5.4° |
| H66 | C41 | C44 | N10 | 109.8° | 75.0° |
| C43 | C42 | O11 | H67 | 118.2° | 120.1° |
| C42 | C43 | H68 | H69 | 120.0° | 120.0° |
| C42 | C43 | H68 | H70 | 120.0° | 120.0° |
| C42 | C43 | H69 | H70 | 120.0° | 119.9° |
| C43 | C42 | O11 | C55 | 82.7° | 124.7° |
| O11 | C42 | C43 | H68 | 58.9° | 176.2° |
| O11 | C42 | C43 | H69 | 61.1° | 56.1° |
| O11 | C42 | C43 | H70 | 178.9° | 63.9° |
| C42 | O11 | C55 | C54 | 179.4° | 178.5° |
| C42 | O11 | C55 | O15 | 5.1° | 1.5° |
| H67 | C42 | C43 | H68 | 60.0° | 56.1° |
| H67 | C42 | C43 | H69 | 180.0° | 64.0° |
| H67 | C42 | C43 | H70 | 60.0° | 176.0° |
| H67 | C42 | O11 | C55 | 35.5° | 4.6° |
| H68 | C43 | H69 | H70 | 120.0° | 120.1° |
| O12 | C44 | N10 | C45 | 11.7° | 0.0° |
| O12 | C44 | N10 | H71 | 168.3° | 180.0° |
| C45 | N10 | H71 | C44 | 180.0° | 180.0° |
| N10 | C45 | C46 | C47 | 122.7° | 119.7° |
| N10 | C45 | C46 | H72 | 118.8° | 119.7° |
| N10 | C45 | C47 | H72 | 119.6° | 120.5° |
| N10 | C45 | C46 | O13 | 133.2° | 44.4° |
| N10 | C45 | C47 | H73 | 180.0° | 60.0° |
| N10 | C45 | C47 | H74 | 60.0° | 180.0° |
| N10 | C45 | C47 | H75 | 60.0° | 60.0° |
| N10 | C45 | C46 | N11 | 47.6° | 135.7° |
| H71 | N10 | C45 | C46 | 112.5° | 175.4° |
| H71 | N10 | C45 | C47 | 10.0° | 64.9° |
| H71 | N10 | C45 | H72 | 129.2° | 55.7° |
| C46 | C45 | C47 | H72 | 118.4° | 120.5° |
| C45 | C46 | O13 | N11 | 179.2° | 180.0° |
| C46 | C45 | C47 | H73 | 58.0° | 59.0° |
| C46 | C45 | C47 | H74 | 178.0° | 61.0° |
| C46 | C45 | C47 | H75 | 62.0° | 179.0° |
| C45 | C46 | N11 | C48 | 176.6° | 178.8° |
| C45 | C46 | N11 | H76 | 3.4° | 1.2° |
| C46 | C45 | N10 | C44 | 67.5° | 4.5° |
| C47 | C45 | C46 | O13 | 104.1° | 164.0° |
| C45 | C47 | H73 | H74 | 120.0° | 120.1° |
| C45 | C47 | H73 | H75 | 120.0° | 120.0° |
| C45 | C47 | H74 | H75 | 120.0° | 120.0° |
| C47 | C45 | N10 | C44 | 170.0° | 115.1° |
| C47 | C45 | C46 | N11 | 75.1° | 16.0° |
| H72 | C45 | C46 | O13 | 14.4° | 75.4° |
| H72 | C45 | C47 | H73 | 60.4° | 179.5° |
| H72 | C45 | C47 | H74 | 59.7° | 59.5° |
| H72 | C45 | C47 | H75 | 179.6° | 60.5° |
| H72 | C45 | N10 | C44 | 50.8° | 124.3° |
| H72 | C45 | C46 | N11 | 166.4° | 104.6° |
| O13 | C46 | N11 | C48 | 4.2° | 1.2° |
| O13 | C46 | N11 | H76 | 175.8° | 178.8° |
| H73 | C47 | H74 | H75 | 120.0° | 120.0° |
| C48 | N11 | H76 | C46 | 180.0° | 180.0° |
| N11 | C48 | C49 | C50 | 123.4° | 119.6° |
| N11 | C48 | C49 | H77 | 118.2° | 119.7° |
| N11 | C48 | C50 | H77 | 119.3° | 120.7° |
| N11 | C48 | C49 | O14 | 108.6° | 79.2° |
| N11 | C48 | C50 | C51 | 48.6° | 65.0° |
| N11 | C48 | C50 | H78 | 72.3° | 55.1° |
| N11 | C48 | C50 | H79 | 169.5° | 175.0° |
| N11 | C48 | C49 | N13 | 71.4° | 100.8° |
| H76 | N11 | C48 | C49 | 83.7° | 119.9° |
| H76 | N11 | C48 | C50 | 40.0° | 0.3° |
| H76 | N11 | C48 | H77 | 158.7° | 120.4° |
| C49 | C48 | C50 | H77 | 118.4° | 120.7° |
| C48 | C49 | O14 | N13 | 180.0° | 180.0° |
| C49 | C48 | C50 | C51 | 170.9° | 176.3° |
| C49 | C48 | C50 | H78 | 50.0° | 63.6° |
| C49 | C48 | C50 | H79 | 68.3° | 56.3° |
| C48 | C49 | N13 | C54 | 173.5° | 178.5° |
| C48 | C49 | N13 | H89 | 6.5° | 1.4° |
| C49 | C48 | N11 | C46 | 96.3° | 60.1° |
| C50 | C48 | C49 | O14 | 128.0° | 40.4° |
| C48 | C50 | C51 | H78 | 120.9° | 120.0° |
| C48 | C50 | C51 | H79 | 120.9° | 120.0° |
| C48 | C50 | H78 | H79 | 117.3° | 119.9° |
| C48 | C50 | C51 | C52 | 174.3° | 180.0° |
| C48 | C50 | C51 | H80 | 65.2° | 60.0° |
| C48 | C50 | C51 | H81 | 53.8° | 60.0° |
| C50 | C48 | N11 | C46 | 140.0° | 179.7° |
| C50 | C48 | C49 | N13 | 52.0° | 139.6° |
| H77 | C48 | C49 | O14 | 9.6° | 161.1° |
| H77 | C48 | C50 | C51 | 70.7° | 55.7° |
| H77 | C48 | C50 | H78 | 168.4° | 175.7° |
| H77 | C48 | C50 | H79 | 50.1° | 64.3° |
| H77 | C48 | N11 | C46 | 21.3° | 59.6° |
| H77 | C48 | C49 | N13 | 170.4° | 18.9° |
| O14 | C49 | N13 | C54 | 6.5° | 1.4° |
| O14 | C49 | N13 | H89 | 173.5° | 178.6° |
| C51 | C50 | H78 | H79 | 117.3° | 120.0° |
| C50 | C51 | C52 | H80 | 120.5° | 120.1° |
| C50 | C51 | C52 | H81 | 120.5° | 120.0° |
| C50 | C51 | H80 | H81 | 118.5° | 120.0° |
| C50 | C51 | C52 | C53 | 128.9° | 180.0° |
| C50 | C51 | C52 | H82 | 8.3° | 60.0° |
| C50 | C51 | C52 | H83 | 110.5° | 60.0° |
| H78 | C50 | C51 | C52 | 53.4° | 60.0° |
| H78 | C50 | C51 | H80 | 173.9° | NaN° |
| H78 | C50 | C51 | H81 | 67.1° | 60.0° |
| H79 | C50 | C51 | C52 | 64.8° | 60.0° |
| H79 | C50 | C51 | H80 | 55.7° | 60.0° |
| H79 | C50 | C51 | H81 | 174.7° | 180.0° |
| C52 | C51 | H80 | H81 | 118.4° | 119.9° |
| C51 | C52 | C53 | H82 | 120.6° | 120.0° |
| C51 | C52 | C53 | H83 | 120.6° | 120.0° |
| C51 | C52 | H82 | H83 | 118.2° | 120.0° |
| C51 | C52 | C53 | N12 | 86.2° | 180.0° |
| C51 | C52 | C53 | H84 | 34.1° | 60.0° |
| C51 | C52 | C53 | H85 | 153.5° | 60.0° |
| H80 | C51 | C52 | C53 | 110.5° | 60.0° |
| H80 | C51 | C52 | H82 | 128.9° | 180.0° |
| H80 | C51 | C52 | H83 | 10.1° | 60.1° |
| H81 | C51 | C52 | C53 | 8.4° | 60.0° |
| H81 | C51 | C52 | H82 | 112.2° | 60.0° |
| H81 | C51 | C52 | H83 | 129.0° | 180.0° |
| C53 | C52 | H82 | H83 | 118.1° | 120.0° |
| C52 | C53 | N12 | H84 | 120.3° | 120.0° |
| C52 | C53 | N12 | H85 | 120.3° | 120.1° |
| C52 | C53 | H84 | H85 | 119.0° | 120.0° |
| C52 | C53 | N12 | H86 | 180.0° | 60.0° |
| C52 | C53 | N12 | H87 | 60.0° | 60.0° |
| C52 | C53 | N12 | H88 | 60.0° | 180.0° |
| H82 | C52 | C53 | N12 | 153.2° | 60.0° |
| H82 | C52 | C53 | H84 | 86.5° | 180.0° |
| H82 | C52 | C53 | H85 | 32.8° | 60.0° |
| H83 | C52 | C53 | N12 | 34.4° | 60.0° |
| H83 | C52 | C53 | H84 | 154.7° | 60.0° |
| H83 | C52 | C53 | H85 | 85.9° | 180.0° |
| N12 | C53 | H84 | H85 | 119.0° | 120.0° |
| C53 | N12 | H86 | H87 | 120.0° | 120.0° |
| C53 | N12 | H86 | H88 | 120.0° | 120.0° |
| C53 | N12 | H87 | H88 | 120.0° | 120.1° |
| H84 | C53 | N12 | H86 | 59.7° | 180.0° |
| H84 | C53 | N12 | H87 | 179.7° | 60.0° |
| H84 | C53 | N12 | H88 | 60.3° | 60.0° |
| H85 | C53 | N12 | H86 | 59.7° | 60.0° |
| H85 | C53 | N12 | H87 | 60.3° | 180.0° |
| H85 | C53 | N12 | H88 | 179.7° | 59.9° |
| H86 | N12 | H87 | H88 | 120.0° | 120.0° |
| C54 | N13 | H89 | C49 | 180.0° | 180.0° |
| N13 | C54 | C55 | C56 | 123.7° | 119.7° |
| N13 | C54 | C55 | H90 | 116.7° | 119.7° |
| N13 | C54 | C56 | H90 | 119.7° | 120.5° |
| N13 | C54 | C55 | O15 | 130.1° | 105.9° |
| N13 | C54 | C56 | C57 | 82.4° | 67.8° |
| N13 | C54 | C56 | C58 | 43.5° | 172.3° |
| N13 | C54 | C56 | H91 | 159.7° | 52.2° |
| N13 | C54 | C55 | O11 | 45.7° | 74.1° |
| H89 | N13 | C54 | C55 | 103.2° | 73.0° |
| H89 | N13 | C54 | C56 | 21.9° | 167.3° |
| H89 | N13 | C54 | H90 | 140.8° | 46.7° |
| C55 | C54 | C56 | H90 | 119.7° | 120.5° |
| C54 | C55 | O15 | O11 | 175.1° | 180.0° |
| C55 | C54 | C56 | C57 | 38.3° | 173.3° |
| C55 | C54 | C56 | C58 | 164.2° | 53.3° |
| C55 | C54 | C56 | H91 | 79.6° | 66.8° |
| C55 | C54 | N13 | C49 | 76.8° | 107.0° |
| C56 | C54 | C55 | O15 | 106.2° | 134.3° |
| C54 | C56 | C57 | C58 | 125.5° | 120.0° |
| C54 | C56 | C57 | H91 | 117.8° | 120.0° |
| C54 | C56 | C58 | H91 | 116.0° | 120.0° |
| C54 | C56 | C57 | C59 | 178.8° | 17.4° |
| C54 | C56 | C57 | H92 | 58.1° | 137.4° |
| C54 | C56 | C57 | H93 | 60.4° | 102.6° |
| C54 | C56 | C58 | H94 | 180.0° | 54.4° |
| C54 | C56 | C58 | H95 | 60.0° | 174.5° |
| C54 | C56 | C58 | H96 | 60.0° | 65.6° |
| C56 | C54 | C55 | O11 | 78.0° | 45.6° |
| C56 | C54 | N13 | C49 | 158.1° | 12.7° |
| H90 | C54 | C55 | O15 | 13.3° | 13.7° |
| H90 | C54 | C56 | C57 | 157.9° | 52.8° |
| H90 | C54 | C56 | C58 | 76.2° | 67.2° |
| H90 | C54 | C56 | H91 | 40.0° | 172.7° |
| H90 | C54 | C55 | O11 | 162.4° | 166.2° |
| H90 | C54 | N13 | C49 | 39.2° | 133.4° |
| C57 | C56 | C58 | H91 | 116.7° | 120.0° |
| C56 | C57 | C59 | H92 | 120.8° | 120.0° |
| C56 | C57 | C59 | H93 | 120.8° | 120.0° |
| C56 | C57 | H92 | H93 | 117.6° | 120.0° |
| C57 | C56 | C58 | H94 | 52.7° | 65.5° |
| C57 | C56 | C58 | H95 | 172.7° | 54.5° |
| C57 | C56 | C58 | H96 | 67.3° | 174.5° |
| C56 | C57 | C59 | H97 | 180.0° | 25.7° |
| C56 | C57 | C59 | H98 | 60.0° | 94.2° |
| C56 | C57 | C59 | H99 | 60.0° | 145.7° |
| C58 | C56 | C57 | C59 | 53.4° | 137.4° |
| C58 | C56 | C57 | H92 | 67.4° | 102.6° |
| C58 | C56 | C57 | H93 | 174.1° | 17.4° |
| C56 | C58 | H94 | H95 | 120.0° | 120.0° |
| C56 | C58 | H94 | H96 | 120.0° | 120.0° |
| C56 | C58 | H95 | H96 | 120.0° | 120.0° |
| H91 | C56 | C57 | C59 | 63.4° | 102.5° |
| H91 | C56 | C57 | H92 | 175.9° | 17.4° |
| H91 | C56 | C57 | H93 | 57.4° | 137.4° |
| H91 | C56 | C58 | H94 | 64.0° | 174.5° |
| H91 | C56 | C58 | H95 | 56.0° | 65.5° |
| H91 | C56 | C58 | H96 | 176.0° | 54.4° |
| C59 | C57 | H92 | H93 | 117.6° | 120.0° |
| C57 | C59 | H97 | H98 | 120.0° | 120.0° |
| C57 | C59 | H97 | H99 | 120.0° | 120.0° |
| C57 | C59 | H98 | H99 | 120.0° | 120.0° |
| H92 | C57 | C59 | H97 | 59.2° | 145.7° |
| H92 | C57 | C59 | H98 | 179.2° | 25.7° |
| H92 | C57 | C59 | H99 | 60.8° | 94.3° |
| H93 | C57 | C59 | H97 | 59.2° | 94.3° |
| H93 | C57 | C59 | H98 | 60.8° | 145.7° |
| H93 | C57 | C59 | H99 | 179.2° | 25.7° |
| H94 | C58 | H95 | H96 | 120.0° | 120.0° |
| H97 | C59 | H98 | H99 | 120.0° | 120.0° |
