PRD_002496
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C11 | sing | 1.51Å | 1.58Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C10 | O1 | doub | 1.21Å | 1.16Å | |
| C10 | C8 | sing | 1.51Å | 1.55Å | |
| C6 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.36Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.41Å | |
| N2 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.44Å | |
| C12 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C1 | sing | 1.40Å | 1.56Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.56Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.49Å | Aromatic |
| C9 | O2 | doub | 1.21Å | 1.17Å | |
| C4 | C3 | doub | 1.38Å | 1.50Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | C13 | sing | 1.47Å | 1.45Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C13 | C15 | sing | 1.53Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.18Å | |
| C15 | O4 | sing | 1.43Å | 1.40Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | C17 | sing | 1.47Å | 1.48Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C17 | C22 | sing | 1.51Å | 1.56Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | N5 | sing | 1.46Å | 1.46Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| N5 | C21 | sing | 1.37Å | 1.47Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| C21 | N6 | sing | 1.33Å | 1.24Å | |
| C21 | N7 | doub | 1.33Å | 1.46Å | |
| N6 | H28 | sing | 0.97Å | 1.00Å | |
| N6 | H29 | sing | 0.97Å | 1.00Å | |
| N7 | H30 | sing | 0.97Å | 1.00Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C22 | O5 | doub | 1.21Å | 1.18Å | |
| N8 | C23 | sing | 1.47Å | 1.48Å | |
| N8 | H32 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.50Å | 1.54Å | |
| C23 | C25 | sing | 1.54Å | 1.47Å | |
| C23 | H33 | sing | 1.08Å | 1.10Å | |
| C24 | O6 | doub | 1.23Å | 1.17Å | |
| C25 | O7 | sing | 1.45Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| N9 | C27 | sing | 1.46Å | 1.47Å | |
| N9 | H38 | sing | 1.00Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | C29 | sing | 1.52Å | 1.53Å | |
| C27 | H39 | sing | 1.11Å | 1.10Å | |
| C28 | O8 | doub | 1.21Å | 1.18Å | |
| C29 | C30 | sing | 1.51Å | 1.56Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | N10 | sing | 1.37Å | 1.33Å | Aromatic |
| C30 | C31 | doub | 1.35Å | 1.35Å | Aromatic |
| N10 | C32 | sing | 1.35Å | 1.33Å | Aromatic |
| N10 | C33 | sing | 1.47Å | 1.46Å | |
| C31 | N11 | sing | 1.34Å | 1.31Å | Aromatic |
| C31 | H42 | sing | 1.08Å | 1.08Å | |
| C32 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
| C32 | H43 | sing | 1.08Å | 1.08Å | |
| C33 | H44 | sing | 1.09Å | 1.10Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| N12 | C34 | sing | 1.47Å | 1.49Å | |
| N12 | H47 | sing | 0.98Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.47Å | |
| C34 | C36 | sing | 1.53Å | 1.55Å | |
| C34 | H48 | sing | 1.10Å | 1.10Å | |
| C35 | O9 | doub | 1.21Å | 1.25Å | |
| C35 | O11 | sing | 1.34Å | 1.24Å | |
| C36 | C37 | sing | 1.51Å | 1.60Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C36 | H50 | sing | 1.09Å | 1.10Å | |
| C37 | O10 | doub | 1.21Å | 1.18Å | |
| O11 | H51 | sing | 0.97Å | 0.95Å | |
| N13 | C38 | sing | 1.47Å | 1.49Å | |
| N13 | H52 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.54Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | O12 | doub | 1.21Å | 1.18Å | |
| C40 | O13 | sing | 1.43Å | 1.40Å | |
| C40 | H54 | sing | 1.09Å | 1.10Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| O13 | H56 | sing | 0.97Å | 0.95Å | |
| N14 | C41 | sing | 1.48Å | 1.45Å | |
| N14 | H57 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H58 | sing | 1.09Å | 1.10Å | |
| C42 | O14 | doub | 1.21Å | 1.17Å | |
| C43 | C44 | sing | 1.51Å | 1.55Å | |
| C43 | H59 | sing | 1.09Å | 1.10Å | |
| C43 | H60 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | doub | 1.38Å | 1.53Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.52Å | Aromatic |
| C45 | C47 | sing | 1.38Å | 1.52Å | Aromatic |
| C45 | H61 | sing | 1.08Å | 1.08Å | |
| C46 | C48 | doub | 1.38Å | 1.52Å | Aromatic |
| C46 | H62 | sing | 1.08Å | 1.08Å | |
| C47 | C49 | doub | 1.38Å | 1.52Å | Aromatic |
| C47 | H63 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.38Å | 1.52Å | Aromatic |
| C48 | H64 | sing | 1.08Å | 1.08Å | |
| C49 | H65 | sing | 1.08Å | 1.08Å | |
| N15 | C50 | sing | 1.47Å | 1.48Å | |
| N15 | H66 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.56Å | |
| C50 | H67 | sing | 1.09Å | 1.10Å | |
| C50 | H68 | sing | 1.09Å | 1.10Å | |
| C51 | O15 | doub | 1.21Å | 1.18Å | |
| N16 | C52 | sing | 1.48Å | 1.45Å | |
| N16 | H69 | sing | 0.97Å | 1.00Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C52 | C57 | sing | 1.51Å | 1.54Å | |
| C52 | H70 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.58Å | |
| C53 | H71 | sing | 1.09Å | 1.10Å | |
| C53 | H72 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.56Å | |
| C54 | H73 | sing | 1.09Å | 1.10Å | |
| C54 | H74 | sing | 1.09Å | 1.10Å | |
| C55 | N17 | sing | 1.47Å | 1.48Å | |
| C55 | H75 | sing | 1.09Å | 1.10Å | |
| C55 | H76 | sing | 1.09Å | 1.10Å | |
| N17 | C56 | sing | 1.37Å | 1.47Å | |
| N17 | H77 | sing | 0.97Å | 1.00Å | |
| C56 | N18 | sing | 1.33Å | 1.25Å | |
| C56 | N19 | doub | 1.33Å | 1.47Å | |
| N18 | H78 | sing | 0.97Å | 1.00Å | |
| N18 | H79 | sing | 0.97Å | 1.00Å | |
| N19 | H80 | sing | 0.97Å | 1.00Å | |
| N19 | H81 | sing | 0.97Å | 1.00Å | |
| C57 | O16 | doub | 1.21Å | 1.17Å | |
| N20 | C58 | sing | 1.47Å | 1.46Å | |
| N20 | H82 | sing | 0.97Å | 1.00Å | |
| C58 | C59 | sing | 1.51Å | 1.53Å | |
| C58 | C60 | sing | 1.53Å | 1.50Å | |
| C58 | H83 | sing | 1.09Å | 1.10Å | |
| C59 | O17 | doub | 1.21Å | 1.17Å | |
| C60 | O18 | sing | 1.43Å | 1.41Å | |
| C60 | H84 | sing | 1.09Å | 1.10Å | |
| C60 | H85 | sing | 1.09Å | 1.10Å | |
| O18 | H86 | sing | 0.97Å | 0.95Å | |
| N21 | C61 | sing | 1.48Å | 1.47Å | |
| N21 | H87 | sing | 0.97Å | 1.00Å | |
| C61 | C62 | sing | 1.51Å | 1.49Å | |
| C61 | C63 | sing | 1.53Å | 1.56Å | |
| C61 | H88 | sing | 1.10Å | 1.10Å | |
| C62 | O19 | doub | 1.21Å | 1.25Å | |
| C62 | O21 | sing | 1.34Å | 1.24Å | |
| C63 | C64 | sing | 1.51Å | 1.58Å | |
| C63 | H89 | sing | 1.09Å | 1.10Å | |
| C63 | H90 | sing | 1.09Å | 1.10Å | |
| C64 | O20 | doub | 1.21Å | 1.18Å | |
| O21 | H91 | sing | 0.97Å | 0.95Å | |
| C10 | N3 | sing | 1.35Å | 1.52Å | |
| C14 | N4 | sing | 1.35Å | 1.50Å | |
| C22 | N8 | sing | 1.35Å | 1.52Å | |
| C24 | N9 | sing | 1.35Å | 1.54Å | |
| O7 | C64 | sing | 1.34Å | 1.44Å | |
| C28 | N12 | sing | 1.36Å | 1.52Å | |
| C37 | N13 | sing | 1.36Å | 1.51Å | |
| C39 | N14 | sing | 1.36Å | 1.50Å | |
| C42 | N15 | sing | 1.36Å | 1.50Å | |
| C51 | N16 | sing | 1.36Å | 1.49Å | |
| C57 | N20 | sing | 1.36Å | 1.47Å | |
| C59 | N21 | sing | 1.37Å | 1.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C7 | C8 | 107.6° | 109.5° |
| C7 | C11 | C6 | 126.4° | 126.5° |
| C7 | C11 | C12 | 125.7° | 126.5° |
| C11 | C7 | H6 | 109.9° | 109.5° |
| C11 | C7 | H7 | 109.9° | 109.5° |
| C7 | C8 | C10 | 111.2° | 109.4° |
| C7 | C8 | N1 | 112.4° | 109.4° |
| C8 | C7 | H6 | 109.9° | 109.5° |
| C8 | C7 | H7 | 109.9° | 109.5° |
| C7 | C8 | H8 | 107.4° | 109.5° |
| O1 | C10 | C8 | 117.4° | 120.0° |
| O1 | C10 | N3 | 121.2° | 120.0° |
| C10 | C8 | N1 | 108.7° | 109.5° |
| C10 | C8 | H8 | 107.6° | 109.5° |
| C8 | C10 | N3 | 121.4° | 120.0° |
| C11 | C6 | N2 | 108.1° | 109.9° |
| C6 | C11 | C12 | 107.9° | 107.0° |
| C11 | C6 | H5 | 126.0° | 125.1° |
| C6 | N2 | C5 | 107.9° | 109.9° |
| N2 | C6 | H5 | 125.9° | 125.0° |
| C6 | N2 | H11 | 126.0° | 125.0° |
| C11 | C12 | C5 | 107.7° | 106.1° |
| C11 | C12 | C1 | 131.5° | 134.0° |
| C8 | N1 | C9 | 122.2° | 120.0° |
| N1 | C8 | H8 | 109.5° | 109.5° |
| C8 | N1 | H10 | 118.9° | 120.0° |
| N2 | C5 | C12 | 108.4° | 107.1° |
| N2 | C5 | C4 | 131.7° | 133.5° |
| C5 | N2 | H11 | 126.0° | 125.1° |
| N1 | C9 | O2 | 122.0° | 120.0° |
| N1 | C9 | H9 | 119.0° | 120.0° |
| C9 | N1 | H10 | 118.9° | 120.0° |
| C5 | C12 | C1 | 120.8° | 119.9° |
| C12 | C5 | C4 | 119.9° | 119.4° |
| C12 | C1 | C2 | 119.9° | 119.8° |
| C12 | C1 | H1 | 120.0° | 120.1° |
| C5 | C4 | C3 | 119.1° | 119.8° |
| C5 | C4 | H4 | 120.4° | 120.1° |
| C1 | C2 | C3 | 119.2° | 120.5° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| C1 | C2 | H2 | 120.4° | 119.8° |
| O2 | C9 | H9 | 119.0° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.7° |
| C4 | C3 | H3 | 119.5° | 119.6° |
| C3 | C4 | H4 | 120.4° | 120.1° |
| C3 | C2 | H2 | 120.4° | 119.7° |
| C2 | C3 | H3 | 119.5° | 119.7° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| C13 | N3 | H12 | 119.6° | 120.0° |
| N3 | C13 | C14 | 107.2° | 109.5° |
| N3 | C13 | C15 | 108.4° | 109.5° |
| N3 | C13 | H13 | 110.6° | 109.5° |
| C13 | N3 | C10 | 120.8° | 120.0° |
| H12 | N3 | C10 | 119.6° | 120.0° |
| C14 | C13 | C15 | 111.5° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C13 | C14 | O3 | 118.4° | 120.0° |
| C13 | C14 | N4 | 121.4° | 120.0° |
| C15 | C13 | H13 | 110.0° | 109.4° |
| C13 | C15 | O4 | 109.3° | 109.5° |
| C13 | C15 | C16 | 110.2° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| O3 | C14 | N4 | 120.2° | 120.0° |
| O4 | C15 | C16 | 108.3° | 109.5° |
| O4 | C15 | H14 | 110.8° | 109.5° |
| C15 | O4 | H15 | 109.5° | 114.0° |
| C16 | C15 | H14 | 108.8° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.4° | 109.5° |
| H16 | C16 | H18 | 109.4° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| C17 | N4 | H19 | 118.5° | 120.0° |
| N4 | C17 | C18 | 110.8° | 109.5° |
| N4 | C17 | C22 | 109.4° | 109.5° |
| N4 | C17 | H20 | 110.9° | 109.5° |
| C17 | N4 | C14 | 122.9° | 120.0° |
| H19 | N4 | C14 | 118.6° | 120.0° |
| C18 | C17 | C22 | 105.1° | 109.5° |
| C18 | C17 | H20 | 110.7° | 109.5° |
| C17 | C18 | C19 | 116.8° | 109.5° |
| C17 | C18 | H21 | 107.6° | 109.4° |
| C17 | C18 | H22 | 107.6° | 109.5° |
| C22 | C17 | H20 | 109.8° | 109.4° |
| C17 | C22 | O5 | 118.7° | 120.0° |
| C17 | C22 | N8 | 120.3° | 120.0° |
| C19 | C18 | H21 | 107.6° | 109.5° |
| C19 | C18 | H22 | 107.6° | 109.5° |
| C18 | C19 | C20 | 109.7° | 109.5° |
| C18 | C19 | H23 | 109.4° | 109.5° |
| C18 | C19 | H24 | 109.4° | 109.5° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| C20 | C19 | H23 | 109.4° | 109.5° |
| C20 | C19 | H24 | 109.4° | 109.5° |
| C19 | C20 | N5 | 113.1° | 109.5° |
| C19 | C20 | H25 | 108.6° | 109.4° |
| C19 | C20 | H26 | 108.6° | 109.5° |
| H23 | C19 | H24 | 109.4° | 109.4° |
| N5 | C20 | H25 | 108.6° | 109.5° |
| N5 | C20 | H26 | 108.6° | 109.5° |
| C20 | N5 | C21 | 124.9° | 120.0° |
| C20 | N5 | H27 | 117.5° | 120.1° |
| H25 | C20 | H26 | 109.5° | 109.4° |
| C21 | N5 | H27 | 117.6° | 119.9° |
| N5 | C21 | N6 | 116.8° | 120.0° |
| N5 | C21 | N7 | 124.2° | 120.0° |
| N6 | C21 | N7 | 119.1° | 120.0° |
| C21 | N6 | H28 | 120.0° | 120.0° |
| C21 | N6 | H29 | 120.0° | 120.0° |
| C21 | N7 | H30 | 120.0° | 120.0° |
| C21 | N7 | H31 | 120.0° | 120.0° |
| H28 | N6 | H29 | 120.0° | 120.0° |
| H30 | N7 | H31 | 120.0° | 120.0° |
| O5 | C22 | N8 | 121.0° | 120.1° |
| C23 | N8 | H32 | 118.9° | 120.0° |
| N8 | C23 | C24 | 111.5° | 109.5° |
| N8 | C23 | C25 | 104.5° | 107.6° |
| N8 | C23 | H33 | 110.6° | 109.8° |
| C23 | N8 | C22 | 122.2° | 119.9° |
| H32 | N8 | C22 | 118.9° | 120.1° |
| C24 | C23 | C25 | 109.7° | 109.7° |
| C24 | C23 | H33 | 109.7° | 111.3° |
| C23 | C24 | O6 | 120.5° | 117.7° |
| C23 | C24 | N9 | 115.9° | 125.0° |
| C25 | C23 | H33 | 110.8° | 108.9° |
| C23 | C25 | O7 | 106.4° | 108.5° |
| C23 | C25 | C26 | 110.6° | 109.4° |
| C23 | C25 | H34 | 110.6° | 109.3° |
| O6 | C24 | N9 | 123.6° | 117.3° |
| O7 | C25 | C26 | 108.2° | 109.9° |
| O7 | C25 | H34 | 111.1° | 110.0° |
| C25 | O7 | C64 | 113.5° | 118.7° |
| C26 | C25 | H34 | 109.9° | 109.8° |
| C25 | C26 | H35 | 109.5° | 109.4° |
| C25 | C26 | H36 | 109.4° | 109.5° |
| C25 | C26 | H37 | 109.5° | 109.5° |
| H35 | C26 | H36 | 109.5° | 109.4° |
| H35 | C26 | H37 | 109.5° | 109.5° |
| H36 | C26 | H37 | 109.5° | 109.5° |
| C27 | N9 | H38 | 117.4° | 117.8° |
| N9 | C27 | C28 | 111.0° | 111.7° |
| N9 | C27 | C29 | 109.0° | 113.5° |
| N9 | C27 | H39 | 107.6° | 107.2° |
| C27 | N9 | C24 | 125.3° | 125.2° |
| H38 | N9 | C24 | 117.3° | 117.0° |
| C28 | C27 | C29 | 115.3° | 111.2° |
| C28 | C27 | H39 | 106.7° | 106.0° |
| C27 | C28 | O8 | 116.4° | 121.2° |
| C27 | C28 | N12 | 124.0° | 116.9° |
| C29 | C27 | H39 | 106.9° | 106.7° |
| C27 | C29 | C30 | 109.4° | 109.5° |
| C27 | C29 | H40 | 109.5° | 109.5° |
| C27 | C29 | H41 | 109.5° | 109.5° |
| O8 | C28 | N12 | 119.6° | 121.9° |
| C30 | C29 | H40 | 109.5° | 109.4° |
| C30 | C29 | H41 | 109.5° | 109.5° |
| C29 | C30 | N10 | 128.5° | 126.6° |
| C29 | C30 | C31 | 123.8° | 126.6° |
| H40 | C29 | H41 | 109.5° | 109.4° |
| N10 | C30 | C31 | 107.7° | 106.8° |
| C30 | N10 | C32 | 107.8° | 107.2° |
| C30 | N10 | C33 | 129.1° | 126.4° |
| C30 | C31 | N11 | 108.3° | 108.0° |
| C30 | C31 | H42 | 125.9° | 126.0° |
| C32 | N10 | C33 | 123.0° | 126.4° |
| N10 | C32 | N11 | 108.3° | 108.7° |
| N10 | C32 | H43 | 125.9° | 125.6° |
| N10 | C33 | H44 | 109.5° | 109.5° |
| N10 | C33 | H45 | 109.5° | 109.5° |
| N10 | C33 | H46 | 109.5° | 109.4° |
| N11 | C31 | H42 | 125.8° | 126.0° |
| C31 | N11 | C32 | 107.9° | 109.3° |
| N11 | C32 | H43 | 125.8° | 125.7° |
| H44 | C33 | H45 | 109.5° | 109.5° |
| H44 | C33 | H46 | 109.5° | 109.4° |
| H45 | C33 | H46 | 109.4° | 109.5° |
| C34 | N12 | H47 | 119.3° | 120.5° |
| N12 | C34 | C35 | 108.3° | 110.5° |
| N12 | C34 | C36 | 109.5° | 110.8° |
| N12 | C34 | H48 | 110.4° | 108.3° |
| C34 | N12 | C28 | 121.4° | 120.4° |
| H47 | N12 | C28 | 119.3° | 119.2° |
| C35 | C34 | C36 | 108.5° | 110.2° |
| C35 | C34 | H48 | 110.6° | 108.3° |
| C34 | C35 | O9 | 118.3° | 120.0° |
| C34 | C35 | O11 | 121.5° | 120.0° |
| C36 | C34 | H48 | 109.5° | 108.7° |
| C34 | C36 | C37 | 113.1° | 109.3° |
| C34 | C36 | H49 | 108.5° | 109.9° |
| C34 | C36 | H50 | 108.6° | 109.8° |
| O9 | C35 | O11 | 120.2° | 120.0° |
| C35 | O11 | H51 | 109.5° | 117.0° |
| C37 | C36 | H49 | 108.6° | 109.5° |
| C37 | C36 | H50 | 108.6° | 108.8° |
| C36 | C37 | O10 | 122.7° | 120.5° |
| C36 | C37 | N13 | 115.1° | 118.4° |
| H49 | C36 | H50 | 109.5° | 109.6° |
| O10 | C37 | N13 | 122.2° | 121.2° |
| C38 | N13 | H52 | 117.4° | 121.2° |
| N13 | C38 | C39 | 105.4° | 108.6° |
| N13 | C38 | C40 | 111.7° | 109.6° |
| N13 | C38 | H53 | 108.6° | 110.4° |
| C38 | N13 | C37 | 125.2° | 117.9° |
| H52 | N13 | C37 | 117.4° | 120.9° |
| C39 | C38 | C40 | 115.0° | 109.2° |
| C39 | C38 | H53 | 108.0° | 109.6° |
| C38 | C39 | O12 | 121.5° | 120.1° |
| C38 | C39 | N14 | 118.5° | 119.0° |
| C40 | C38 | H53 | 108.0° | 109.4° |
| C38 | C40 | O13 | 112.9° | 109.4° |
| C38 | C40 | H54 | 108.6° | 109.5° |
| C38 | C40 | H55 | 108.6° | 109.4° |
| O12 | C39 | N14 | 120.0° | 120.9° |
| O13 | C40 | H54 | 108.6° | 109.5° |
| O13 | C40 | H55 | 108.6° | 109.5° |
| C40 | O13 | H56 | 109.5° | 113.9° |
| H54 | C40 | H55 | 109.4° | 109.5° |
| C41 | N14 | H57 | 118.7° | 121.6° |
| N14 | C41 | C42 | 110.4° | 108.8° |
| N14 | C41 | C43 | 109.9° | 109.5° |
| N14 | C41 | H58 | 110.2° | 109.7° |
| C41 | N14 | C39 | 122.6° | 116.2° |
| H57 | N14 | C39 | 118.7° | 122.2° |
| C42 | C41 | C43 | 108.0° | 109.7° |
| C42 | C41 | H58 | 109.3° | 109.4° |
| C41 | C42 | O14 | 119.5° | 120.2° |
| C41 | C42 | N15 | 118.5° | 119.5° |
| C43 | C41 | H58 | 109.0° | 109.7° |
| C41 | C43 | C44 | 109.5° | 109.5° |
| C41 | C43 | H59 | 109.4° | 109.4° |
| C41 | C43 | H60 | 109.5° | 109.5° |
| O14 | C42 | N15 | 122.0° | 120.2° |
| C44 | C43 | H59 | 109.5° | 109.4° |
| C44 | C43 | H60 | 109.5° | 109.5° |
| C43 | C44 | C45 | 120.3° | 120.1° |
| C43 | C44 | C46 | 119.6° | 119.9° |
| H59 | C43 | H60 | 109.5° | 109.5° |
| C45 | C44 | C46 | 120.1° | 120.0° |
| C44 | C45 | C47 | 120.1° | 120.0° |
| C44 | C45 | H61 | 119.9° | 120.0° |
| C44 | C46 | C48 | 119.8° | 120.0° |
| C44 | C46 | H62 | 120.1° | 120.0° |
| C47 | C45 | H61 | 120.0° | 120.0° |
| C45 | C47 | C49 | 119.7° | 120.0° |
| C45 | C47 | H63 | 120.1° | 120.0° |
| C48 | C46 | H62 | 120.1° | 120.0° |
| C46 | C48 | C49 | 120.2° | 120.0° |
| C46 | C48 | H64 | 119.9° | 120.0° |
| C49 | C47 | H63 | 120.1° | 120.0° |
| C47 | C49 | C48 | 120.1° | 120.0° |
| C47 | C49 | H65 | 120.0° | 120.0° |
| C49 | C48 | H64 | 119.9° | 120.0° |
| C48 | C49 | H65 | 120.0° | 120.0° |
| C50 | N15 | H66 | 119.0° | 121.1° |
| N15 | C50 | C51 | 112.1° | 108.9° |
| N15 | C50 | H67 | 108.8° | 109.8° |
| N15 | C50 | H68 | 108.8° | 109.8° |
| C50 | N15 | C42 | 121.9° | 117.0° |
| H66 | N15 | C42 | 119.0° | 121.9° |
| C51 | C50 | H67 | 108.8° | 109.5° |
| C51 | C50 | H68 | 108.8° | 109.4° |
| C50 | C51 | O15 | 117.8° | 120.4° |
| C50 | C51 | N16 | 121.8° | 118.5° |
| H67 | C50 | H68 | 109.5° | 109.5° |
| O15 | C51 | N16 | 120.4° | 121.1° |
| C52 | N16 | H69 | 119.7° | 121.7° |
| N16 | C52 | C53 | 112.3° | 109.4° |
| N16 | C52 | C57 | 108.4° | 108.6° |
| N16 | C52 | H70 | 109.9° | 110.3° |
| C52 | N16 | C51 | 120.5° | 116.6° |
| H69 | N16 | C51 | 119.7° | 121.7° |
| C53 | C52 | C57 | 108.7° | 109.4° |
| C53 | C52 | H70 | 108.7° | 109.6° |
| C52 | C53 | C54 | 111.4° | 109.4° |
| C52 | C53 | H71 | 109.0° | 109.5° |
| C52 | C53 | H72 | 109.0° | 109.5° |
| C57 | C52 | H70 | 108.7° | 109.5° |
| C52 | C57 | O16 | 118.3° | 120.0° |
| C52 | C57 | N20 | 119.8° | 119.2° |
| C54 | C53 | H71 | 109.0° | 109.5° |
| C54 | C53 | H72 | 109.0° | 109.5° |
| C53 | C54 | C55 | 111.5° | 109.4° |
| C53 | C54 | H73 | 109.0° | 109.5° |
| C53 | C54 | H74 | 109.0° | 109.4° |
| H71 | C53 | H72 | 109.5° | 109.5° |
| C55 | C54 | H73 | 109.0° | 109.5° |
| C55 | C54 | H74 | 108.9° | 109.5° |
| C54 | C55 | N17 | 116.1° | 109.4° |
| C54 | C55 | H75 | 107.8° | 109.5° |
| C54 | C55 | H76 | 107.8° | 109.4° |
| H73 | C54 | H74 | 109.5° | 109.5° |
| N17 | C55 | H75 | 107.8° | 109.5° |
| N17 | C55 | H76 | 107.8° | 109.5° |
| C55 | N17 | C56 | 124.3° | 120.0° |
| C55 | N17 | H77 | 117.9° | 120.0° |
| H75 | C55 | H76 | 109.5° | 109.5° |
| C56 | N17 | H77 | 117.9° | 120.0° |
| N17 | C56 | N18 | 117.5° | 120.0° |
| N17 | C56 | N19 | 122.9° | 120.0° |
| N18 | C56 | N19 | 119.6° | 120.0° |
| C56 | N18 | H78 | 120.0° | 120.0° |
| C56 | N18 | H79 | 120.0° | 120.0° |
| C56 | N19 | H80 | 120.0° | 120.0° |
| C56 | N19 | H81 | 120.0° | 120.0° |
| H78 | N18 | H79 | 120.0° | 120.0° |
| H80 | N19 | H81 | 120.0° | 120.0° |
| O16 | C57 | N20 | 121.9° | 120.8° |
| C58 | N20 | H82 | 117.5° | 121.2° |
| N20 | C58 | C59 | 104.6° | 108.9° |
| N20 | C58 | C60 | 108.9° | 109.6° |
| N20 | C58 | H83 | 111.2° | 109.9° |
| C58 | N20 | C57 | 125.1° | 117.3° |
| H82 | N20 | C57 | 117.5° | 121.5° |
| C59 | C58 | C60 | 110.8° | 109.2° |
| C59 | C58 | H83 | 110.3° | 109.6° |
| C58 | C59 | O17 | 117.6° | 120.3° |
| C58 | C59 | N21 | 122.0° | 118.9° |
| C60 | C58 | H83 | 110.8° | 109.7° |
| C58 | C60 | O18 | 106.1° | 109.5° |
| C58 | C60 | H84 | 110.3° | 109.4° |
| C58 | C60 | H85 | 110.3° | 109.4° |
| O17 | C59 | N21 | 120.4° | 120.8° |
| O18 | C60 | H84 | 110.3° | 109.5° |
| O18 | C60 | H85 | 110.3° | 109.5° |
| C60 | O18 | H86 | 109.5° | 113.9° |
| H84 | C60 | H85 | 109.5° | 109.5° |
| C61 | N21 | H87 | 120.0° | 122.3° |
| N21 | C61 | C62 | 110.1° | 110.1° |
| N21 | C61 | C63 | 102.4° | 110.0° |
| N21 | C61 | H88 | 110.3° | 109.1° |
| C61 | N21 | C59 | 120.0° | 116.0° |
| H87 | N21 | C59 | 120.0° | 121.7° |
| C62 | C61 | C63 | 114.6° | 110.4° |
| C62 | C61 | H88 | 110.1° | 108.5° |
| C61 | C62 | O19 | 120.7° | 120.0° |
| C61 | C62 | O21 | 119.5° | 120.0° |
| C63 | C61 | H88 | 109.1° | 108.8° |
| C61 | C63 | C64 | 116.3° | 111.5° |
| C61 | C63 | H89 | 107.8° | 109.4° |
| C61 | C63 | H90 | 107.8° | 109.2° |
| O19 | C62 | O21 | 119.8° | 120.0° |
| C62 | O21 | H91 | 109.5° | 117.0° |
| C64 | C63 | H89 | 107.7° | 109.3° |
| C64 | C63 | H90 | 107.8° | 108.9° |
| C63 | C64 | O20 | 120.0° | 121.1° |
| C63 | C64 | O7 | 119.9° | 119.0° |
| H89 | C63 | H90 | 109.5° | 108.4° |
| O20 | C64 | O7 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C7 | C8 | H6 | 119.7° | 120.0° |
| C11 | C7 | C8 | H7 | 119.7° | 120.0° |
| C11 | C7 | C8 | C10 | 178.4° | 175.0° |
| C7 | C11 | C6 | C12 | 179.0° | 179.9° |
| C7 | C11 | C6 | N2 | 179.3° | 180.0° |
| C11 | C7 | C8 | N1 | 56.3° | 65.0° |
| C7 | C11 | C12 | C5 | 179.4° | 179.9° |
| C7 | C11 | C12 | C1 | 0.9° | 0.5° |
| C7 | C11 | C6 | H5 | 0.7° | 0.1° |
| C11 | C7 | H6 | H7 | 120.9° | 120.0° |
| C11 | C7 | C8 | H8 | 64.2° | 55.0° |
| C7 | C8 | C10 | O1 | 83.1° | 100.0° |
| C7 | C8 | C10 | N1 | 124.3° | 120.0° |
| C7 | C8 | C10 | H8 | 117.3° | 120.0° |
| C8 | C7 | C11 | C6 | 111.5° | 95.0° |
| C8 | C7 | C11 | C12 | 67.4° | 84.9° |
| C7 | C8 | N1 | H8 | 119.2° | 120.0° |
| C7 | C8 | N1 | C9 | 152.2° | 60.0° |
| C8 | C7 | H6 | H7 | 120.9° | 120.0° |
| C7 | C8 | N1 | H10 | 27.8° | 120.1° |
| C7 | C8 | C10 | N3 | 98.1° | 80.0° |
| O1 | C10 | C8 | N3 | 178.8° | 180.0° |
| O1 | C10 | C8 | N1 | 152.7° | 20.0° |
| O1 | C10 | C8 | H8 | 34.2° | 140.1° |
| O1 | C10 | N3 | C13 | 1.0° | 0.0° |
| O1 | C10 | N3 | H12 | 179.0° | 179.9° |
| C10 | C8 | N1 | H8 | 117.2° | 120.0° |
| C10 | C8 | N1 | C9 | 84.2° | 60.0° |
| C10 | C8 | C7 | H6 | 61.9° | 65.0° |
| C10 | C8 | C7 | H7 | 58.7° | 55.0° |
| C10 | C8 | N1 | H10 | 95.8° | 119.9° |
| C8 | C10 | N3 | C13 | 177.7° | 180.0° |
| C8 | C10 | N3 | H12 | 2.3° | 0.0° |
| C11 | C6 | N2 | H5 | 180.0° | 179.9° |
| C11 | C6 | N2 | C5 | 0.1° | 0.2° |
| C6 | C11 | C12 | C5 | 0.4° | 0.0° |
| C6 | C11 | C12 | C1 | 179.9° | 179.4° |
| C6 | C11 | C7 | H6 | 128.8° | 145.1° |
| C6 | C11 | C7 | H7 | 8.2° | 25.0° |
| C11 | C6 | N2 | H11 | 179.9° | 180.0° |
| N2 | C6 | C11 | C12 | 0.3° | 0.1° |
| C6 | N2 | C5 | H11 | 180.0° | 179.8° |
| C6 | N2 | C5 | C12 | 0.1° | 0.2° |
| C6 | N2 | C5 | C4 | 179.8° | 180.0° |
| C11 | C12 | C5 | N2 | 0.3° | 0.2° |
| C11 | C12 | C5 | C1 | 179.8° | 179.5° |
| C11 | C12 | C5 | C4 | 179.6° | 180.0° |
| C11 | C12 | C1 | C2 | 179.9° | 179.8° |
| C11 | C12 | C1 | H1 | 0.1° | 0.4° |
| C12 | C11 | C6 | H5 | 179.7° | 180.0° |
| C12 | C11 | C7 | H6 | 52.3° | 35.0° |
| C12 | C11 | C7 | H7 | 172.9° | 155.0° |
| C8 | N1 | C9 | H10 | 180.0° | 179.9° |
| C8 | N1 | C9 | O2 | 1.5° | 0.0° |
| N1 | C8 | C7 | H6 | 176.0° | 55.0° |
| N1 | C8 | C7 | H7 | 63.4° | 175.0° |
| C8 | N1 | C9 | H9 | 178.5° | 180.0° |
| N1 | C8 | C10 | N3 | 26.1° | 160.0° |
| N2 | C5 | C12 | C4 | 179.9° | 179.8° |
| N2 | C5 | C12 | C1 | 179.9° | 179.6° |
| N2 | C5 | C4 | C3 | 179.8° | 180.0° |
| N2 | C5 | C4 | H4 | 0.3° | 0.0° |
| C5 | N2 | C6 | H5 | 179.9° | 179.9° |
| N1 | C9 | O2 | H9 | 180.0° | 180.0° |
| C9 | N1 | C8 | H8 | 33.0° | 180.0° |
| C5 | C12 | C1 | C2 | 0.2° | 0.6° |
| C12 | C5 | C4 | C3 | 0.3° | 0.3° |
| C5 | C12 | C1 | H1 | 179.8° | 179.7° |
| C12 | C5 | C4 | H4 | 179.7° | 179.8° |
| C12 | C5 | N2 | H11 | 179.9° | 180.0° |
| C1 | C12 | C5 | C4 | 0.1° | 0.6° |
| C12 | C1 | C2 | H1 | 180.0° | 179.7° |
| C12 | C1 | C2 | C3 | 0.2° | 0.3° |
| C12 | C1 | C2 | H2 | 179.7° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | N2 | H11 | 0.2° | 0.2° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| O2 | C9 | N1 | H10 | 178.5° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H5 | C6 | N2 | H11 | 0.1° | 0.1° |
| H6 | C7 | C8 | H8 | 55.5° | 175.0° |
| H7 | C7 | C8 | H8 | 176.1° | 65.0° |
| H8 | C8 | N1 | H10 | 147.0° | 0.1° |
| H8 | C8 | C10 | N3 | 144.6° | 40.0° |
| H9 | C9 | N1 | H10 | 1.5° | 0.0° |
| C13 | N3 | H12 | C10 | 180.0° | 180.0° |
| N3 | C13 | C14 | C15 | 118.5° | 120.0° |
| N3 | C13 | C14 | H13 | 119.8° | 120.1° |
| N3 | C13 | C15 | H13 | 121.1° | 120.0° |
| N3 | C13 | C14 | O3 | 147.0° | 20.3° |
| N3 | C13 | C15 | O4 | 55.0° | 59.4° |
| N3 | C13 | C15 | C16 | 63.8° | 60.6° |
| N3 | C13 | C15 | H14 | 176.5° | 179.4° |
| N3 | C13 | C14 | N4 | 31.7° | 159.7° |
| H12 | N3 | C13 | C14 | 96.6° | 25.0° |
| H12 | N3 | C13 | C15 | 23.9° | 95.0° |
| H12 | N3 | C13 | H13 | 144.6° | 145.0° |
| C14 | C13 | C15 | H13 | 121.1° | 120.0° |
| C13 | C14 | O3 | N4 | 178.8° | 180.0° |
| C14 | C13 | C15 | O4 | 62.8° | 60.6° |
| C14 | C13 | C15 | C16 | 178.3° | 179.4° |
| C14 | C13 | C15 | H14 | 58.7° | 59.4° |
| C13 | C14 | N4 | C17 | 179.7° | 175.6° |
| C13 | C14 | N4 | H19 | 0.3° | 4.4° |
| C14 | C13 | N3 | C10 | 83.4° | 155.0° |
| C15 | C13 | C14 | O3 | 94.5° | 99.7° |
| C13 | C15 | O4 | C16 | 120.1° | 120.0° |
| C13 | C15 | O4 | H14 | 120.7° | 120.0° |
| C13 | C15 | C16 | H14 | 120.0° | 120.0° |
| C13 | C15 | O4 | H15 | 180.0° | 60.0° |
| C13 | C15 | C16 | H16 | 180.0° | 67.6° |
| C13 | C15 | C16 | H17 | 60.0° | 172.4° |
| C13 | C15 | C16 | H18 | 60.0° | 52.4° |
| C15 | C13 | N3 | C10 | 156.1° | 85.0° |
| C15 | C13 | C14 | N4 | 86.8° | 80.3° |
| H13 | C13 | C14 | O3 | 27.2° | 140.4° |
| H13 | C13 | C15 | O4 | 176.1° | 179.4° |
| H13 | C13 | C15 | C16 | 57.3° | 59.4° |
| H13 | C13 | C15 | H14 | 62.4° | 60.6° |
| H13 | C13 | N3 | C10 | 35.4° | 35.0° |
| H13 | C13 | C14 | N4 | 151.5° | 39.7° |
| O3 | C14 | N4 | C17 | 1.0° | 4.5° |
| O3 | C14 | N4 | H19 | 179.0° | 175.6° |
| O4 | C15 | C16 | H14 | 120.5° | 120.0° |
| O4 | C15 | C16 | H16 | 60.5° | 52.4° |
| O4 | C15 | C16 | H17 | 179.5° | 67.5° |
| O4 | C15 | C16 | H18 | 59.5° | 172.5° |
| C16 | C15 | O4 | H15 | 59.9° | 180.0° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C15 | C16 | H16 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| H14 | C15 | O4 | H15 | 59.3° | 60.0° |
| H14 | C15 | C16 | H16 | 59.9° | 172.4° |
| H14 | C15 | C16 | H17 | 60.0° | 52.5° |
| H14 | C15 | C16 | H18 | 179.9° | 67.5° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
| C17 | N4 | H19 | C14 | 180.0° | 179.9° |
| N4 | C17 | C18 | C22 | 118.1° | 120.0° |
| N4 | C17 | C18 | H20 | 123.4° | 120.0° |
| N4 | C17 | C22 | H20 | 121.9° | 120.0° |
| N4 | C17 | C18 | C19 | 143.0° | 65.0° |
| N4 | C17 | C18 | H21 | 95.9° | 175.0° |
| N4 | C17 | C18 | H22 | 22.0° | 55.0° |
| N4 | C17 | C22 | O5 | 135.6° | 0.0° |
| N4 | C17 | C22 | N8 | 45.6° | 180.0° |
| H19 | N4 | C17 | C18 | 30.6° | 95.0° |
| H19 | N4 | C17 | C22 | 84.9° | 25.0° |
| H19 | N4 | C17 | H20 | 153.9° | 144.9° |
| C18 | C17 | C22 | H20 | 119.1° | 120.0° |
| C17 | C18 | C19 | H21 | 121.1° | 120.0° |
| C17 | C18 | C19 | H22 | 121.1° | 120.0° |
| C17 | C18 | H21 | H22 | 116.7° | 120.0° |
| C17 | C18 | C19 | C20 | 99.4° | 180.0° |
| C17 | C18 | C19 | H23 | 20.7° | 60.0° |
| C17 | C18 | C19 | H24 | 140.6° | 60.0° |
| C18 | C17 | C22 | O5 | 105.4° | 120.0° |
| C18 | C17 | N4 | C14 | 149.4° | 85.0° |
| C18 | C17 | C22 | N8 | 73.4° | 60.0° |
| C22 | C17 | C18 | C19 | 98.9° | 175.0° |
| C22 | C17 | C18 | H21 | 22.2° | 55.0° |
| C22 | C17 | C18 | H22 | 140.0° | 65.0° |
| C17 | C22 | O5 | N8 | 178.8° | 180.0° |
| C17 | C22 | N8 | C23 | 179.8° | 175.6° |
| C17 | C22 | N8 | H32 | 0.2° | 4.4° |
| C22 | C17 | N4 | C14 | 95.1° | 154.9° |
| H20 | C17 | C18 | C19 | 19.6° | 55.0° |
| H20 | C17 | C18 | H21 | 140.7° | 65.0° |
| H20 | C17 | C18 | H22 | 101.5° | 175.0° |
| H20 | C17 | C22 | O5 | 13.7° | 120.0° |
| H20 | C17 | N4 | C14 | 26.1° | 35.0° |
| H20 | C17 | C22 | N8 | 167.4° | 60.0° |
| C19 | C18 | H21 | H22 | 116.7° | 120.0° |
| C18 | C19 | C20 | H23 | 120.0° | 120.0° |
| C18 | C19 | C20 | H24 | 120.1° | 120.0° |
| C18 | C19 | H23 | H24 | 119.9° | 120.0° |
| C18 | C19 | C20 | N5 | 80.0° | 180.0° |
| C18 | C19 | C20 | H25 | 40.6° | 60.0° |
| C18 | C19 | C20 | H26 | 159.5° | 59.9° |
| H21 | C18 | C19 | C20 | 139.5° | 60.1° |
| H21 | C18 | C19 | H23 | 100.4° | 180.0° |
| H21 | C18 | C19 | H24 | 19.5° | 60.0° |
| H22 | C18 | C19 | C20 | 21.7° | 60.0° |
| H22 | C18 | C19 | H23 | 141.7° | 60.0° |
| H22 | C18 | C19 | H24 | 98.4° | 180.0° |
| C20 | C19 | H23 | H24 | 119.9° | 120.0° |
| C19 | C20 | N5 | H25 | 120.5° | 119.9° |
| C19 | C20 | N5 | H26 | 120.6° | 120.1° |
| C19 | C20 | H25 | H26 | 118.4° | 120.0° |
| C19 | C20 | N5 | C21 | 75.9° | 180.0° |
| C19 | C20 | N5 | H27 | 104.0° | 0.0° |
| H23 | C19 | C20 | N5 | 160.0° | 60.0° |
| H23 | C19 | C20 | H25 | 79.5° | 180.0° |
| H23 | C19 | C20 | H26 | 39.5° | 60.1° |
| H24 | C19 | C20 | N5 | 40.1° | 60.0° |
| H24 | C19 | C20 | H25 | 160.6° | 60.0° |
| H24 | C19 | C20 | H26 | 80.4° | 180.0° |
| N5 | C20 | H25 | H26 | 118.3° | 120.1° |
| C20 | N5 | C21 | H27 | 180.0° | 180.0° |
| C20 | N5 | C21 | N6 | 179.1° | 0.1° |
| C20 | N5 | C21 | N7 | 1.2° | 180.0° |
| H25 | C20 | N5 | C21 | 163.5° | 60.1° |
| H25 | C20 | N5 | H27 | 16.5° | 120.0° |
| H26 | C20 | N5 | C21 | 44.6° | 59.9° |
| H26 | C20 | N5 | H27 | 135.4° | 120.0° |
| N5 | C21 | N6 | N7 | 179.7° | 180.0° |
| N5 | C21 | N6 | H28 | 179.7° | 0.0° |
| N5 | C21 | N6 | H29 | 0.3° | 180.0° |
| N5 | C21 | N7 | H30 | 179.7° | 0.0° |
| N5 | C21 | N7 | H31 | 0.3° | 180.0° |
| H27 | N5 | C21 | N6 | 0.9° | 180.0° |
| H27 | N5 | C21 | N7 | 178.8° | 0.0° |
| C21 | N6 | H28 | H29 | 180.0° | 180.0° |
| N6 | C21 | N7 | H30 | 0.0° | 180.0° |
| N6 | C21 | N7 | H31 | 180.0° | 0.0° |
| N7 | C21 | N6 | H28 | 0.0° | 180.0° |
| N7 | C21 | N6 | H29 | 180.0° | 0.0° |
| C21 | N7 | H30 | H31 | 180.0° | 180.0° |
| O5 | C22 | N8 | C23 | 1.4° | 4.4° |
| O5 | C22 | N8 | H32 | 178.6° | 175.6° |
| C23 | N8 | H32 | C22 | 180.0° | 180.0° |
| N8 | C23 | C24 | C25 | 115.3° | 117.9° |
| N8 | C23 | C24 | H33 | 122.8° | 121.6° |
| N8 | C23 | C25 | H33 | 119.1° | 118.9° |
| N8 | C23 | C24 | O6 | 21.1° | 79.7° |
| N8 | C23 | C25 | O7 | 19.8° | 29.4° |
| N8 | C23 | C25 | C26 | 97.5° | 149.3° |
| N8 | C23 | C25 | H34 | 140.5° | 90.5° |
| N8 | C23 | C24 | N9 | 158.7° | 99.9° |
| H32 | N8 | C23 | C24 | 68.5° | 27.7° |
| H32 | N8 | C23 | C25 | 50.0° | 91.5° |
| H32 | N8 | C23 | H33 | 169.2° | 150.2° |
| C24 | C23 | C25 | H33 | 121.2° | 122.0° |
| C23 | C24 | O6 | N9 | 179.9° | 179.6° |
| C24 | C23 | C25 | O7 | 99.9° | 148.6° |
| C24 | C23 | C25 | C26 | 142.8° | 91.6° |
| C24 | C23 | C25 | H34 | 20.9° | 28.6° |
| C23 | C24 | N9 | C27 | 179.8° | 10.9° |
| C23 | C24 | N9 | H38 | 0.2° | 169.4° |
| C24 | C23 | N8 | C22 | 111.5° | 152.3° |
| C25 | C23 | C24 | O6 | 94.1° | 38.2° |
| C23 | C25 | O7 | C26 | 118.9° | 119.5° |
| C23 | C25 | O7 | H34 | 120.4° | 119.5° |
| C23 | C25 | C26 | H34 | 122.4° | 119.9° |
| C23 | C25 | C26 | H35 | 180.0° | 60.1° |
| C23 | C25 | C26 | H36 | 60.0° | 180.0° |
| C23 | C25 | C26 | H37 | 60.0° | 60.0° |
| C25 | C23 | N8 | C22 | 130.0° | 88.5° |
| C25 | C23 | C24 | N9 | 86.0° | 142.2° |
| C23 | C25 | O7 | C64 | 138.4° | 135.5° |
| H33 | C23 | C24 | O6 | 144.0° | 158.7° |
| H33 | C23 | C25 | O7 | 138.9° | 89.5° |
| H33 | C23 | C25 | C26 | 21.6° | 30.3° |
| H33 | C23 | C25 | H34 | 100.4° | 150.6° |
| H33 | C23 | N8 | C22 | 10.8° | 29.8° |
| H33 | C23 | C24 | N9 | 35.9° | 21.7° |
| O6 | C24 | N9 | C27 | 0.4° | 168.7° |
| O6 | C24 | N9 | H38 | 179.6° | 11.0° |
| O7 | C25 | C26 | H34 | 121.4° | 121.1° |
| O7 | C25 | C26 | H35 | 63.8° | 58.9° |
| O7 | C25 | C26 | H36 | 176.2° | 61.1° |
| O7 | C25 | C26 | H37 | 56.2° | 178.9° |
| C25 | O7 | C64 | C63 | 92.2° | 172.6° |
| C25 | O7 | C64 | O20 | 86.1° | 6.9° |
| C25 | C26 | H35 | H36 | 120.0° | 119.9° |
| C25 | C26 | H35 | H37 | 120.0° | 120.0° |
| C25 | C26 | H36 | H37 | 120.0° | 120.0° |
| C26 | C25 | O7 | C64 | 102.7° | 105.0° |
| H34 | C25 | C26 | H35 | 57.6° | 180.0° |
| H34 | C25 | C26 | H36 | 62.4° | 60.1° |
| H34 | C25 | C26 | H37 | 177.6° | 60.0° |
| H34 | C25 | O7 | C64 | 18.0° | 16.0° |
| H35 | C26 | H36 | H37 | 120.0° | 120.0° |
| C27 | N9 | H38 | C24 | 180.0° | 179.7° |
| N9 | C27 | C28 | C29 | 124.6° | 128.0° |
| N9 | C27 | C28 | H39 | 116.9° | 116.4° |
| N9 | C27 | C29 | H39 | 116.0° | 117.8° |
| N9 | C27 | C28 | O8 | 44.1° | 48.6° |
| N9 | C27 | C29 | C30 | 57.4° | 65.7° |
| N9 | C27 | C29 | H40 | 62.6° | 54.2° |
| N9 | C27 | C29 | H41 | 177.4° | 174.2° |
| N9 | C27 | C28 | N12 | 137.5° | 131.9° |
| H38 | N9 | C27 | C28 | 124.2° | 99.7° |
| H38 | N9 | C27 | C29 | 107.7° | 133.6° |
| H38 | N9 | C27 | H39 | 7.8° | 16.0° |
| C28 | C27 | C29 | H39 | 118.4° | 115.1° |
| C27 | C28 | O8 | N12 | 178.5° | 179.5° |
| C28 | C27 | C29 | C30 | 177.0° | 167.2° |
| C28 | C27 | C29 | H40 | 63.0° | 72.8° |
| C28 | C27 | C29 | H41 | 57.0° | 47.2° |
| C27 | C28 | N12 | C34 | 179.1° | 171.5° |
| C27 | C28 | N12 | H47 | 0.9° | 8.5° |
| C28 | C27 | N9 | C24 | 55.7° | 80.6° |
| C29 | C27 | C28 | O8 | 168.6° | 79.4° |
| C27 | C29 | C30 | H40 | 120.0° | 120.0° |
| C27 | C29 | C30 | H41 | 120.0° | 120.1° |
| C27 | C29 | H40 | H41 | 120.0° | 120.0° |
| C27 | C29 | C30 | N10 | 67.3° | 95.0° |
| C27 | C29 | C30 | C31 | 113.8° | 84.7° |
| C29 | C27 | N9 | C24 | 72.3° | 46.1° |
| C29 | C27 | C28 | N12 | 12.9° | 100.1° |
| H39 | C27 | C28 | O8 | 72.8° | 165.0° |
| H39 | C27 | C29 | C30 | 58.6° | 52.1° |
| H39 | C27 | C29 | H40 | 178.5° | 172.1° |
| H39 | C27 | C29 | H41 | 61.4° | 67.9° |
| H39 | C27 | N9 | C24 | 172.1° | 163.7° |
| H39 | C27 | C28 | N12 | 105.6° | 15.5° |
| O8 | C28 | N12 | C34 | 0.7° | 8.9° |
| O8 | C28 | N12 | H47 | 179.3° | 171.0° |
| C30 | C29 | H40 | H41 | 120.1° | 120.0° |
| C29 | C30 | N10 | C31 | 179.1° | 179.7° |
| C29 | C30 | N10 | C32 | 179.5° | 180.0° |
| C29 | C30 | N10 | C33 | 0.6° | 0.0° |
| C29 | C30 | C31 | N11 | 179.7° | 180.0° |
| C29 | C30 | C31 | H42 | 0.3° | 0.0° |
| H40 | C29 | C30 | N10 | 172.8° | 145.0° |
| H40 | C29 | C30 | C31 | 6.2° | 35.3° |
| H41 | C29 | C30 | N10 | 52.7° | 25.1° |
| H41 | C29 | C30 | C31 | 126.3° | 155.3° |
| C30 | N10 | C32 | C33 | 179.9° | 180.0° |
| N10 | C30 | C31 | N11 | 0.6° | 0.2° |
| N10 | C30 | C31 | H42 | 179.4° | 179.7° |
| C30 | N10 | C32 | N11 | 0.1° | 0.2° |
| C30 | N10 | C32 | H43 | 179.9° | 180.0° |
| C30 | N10 | C33 | H44 | 180.0° | 90.0° |
| C30 | N10 | C33 | H45 | 60.0° | 150.0° |
| C30 | N10 | C33 | H46 | 60.0° | 30.0° |
| C31 | C30 | N10 | C32 | 0.4° | 0.2° |
| C31 | C30 | N10 | C33 | 179.7° | 179.8° |
| C30 | C31 | N11 | H42 | 180.0° | 180.0° |
| C30 | C31 | N11 | C32 | 0.5° | 0.1° |
| N10 | C32 | N11 | C31 | 0.3° | 0.0° |
| N10 | C32 | N11 | H43 | 180.0° | 179.8° |
| C32 | N10 | C33 | H44 | 0.1° | 90.0° |
| C32 | N10 | C33 | H45 | 120.2° | 30.0° |
| C32 | N10 | C33 | H46 | 119.9° | 150.0° |
| C33 | N10 | C32 | N11 | 180.0° | 179.8° |
| C33 | N10 | C32 | H43 | 0.0° | 0.1° |
| N10 | C33 | H44 | H45 | 120.0° | 120.0° |
| N10 | C33 | H44 | H46 | 120.0° | 119.9° |
| N10 | C33 | H45 | H46 | 120.0° | 120.0° |
| C31 | N11 | C32 | H43 | 179.8° | 179.8° |
| H42 | C31 | N11 | C32 | 179.5° | 179.8° |
| H44 | C33 | H45 | H46 | 120.0° | 120.0° |
| C34 | N12 | H47 | C28 | 180.0° | 180.0° |
| N12 | C34 | C35 | C36 | 118.8° | 122.8° |
| N12 | C34 | C35 | H48 | 121.1° | 118.5° |
| N12 | C34 | C36 | H48 | 121.2° | 118.9° |
| N12 | C34 | C35 | O9 | 4.0° | 20.0° |
| N12 | C34 | C35 | O11 | 175.8° | 160.0° |
| N12 | C34 | C36 | C37 | 64.9° | 170.0° |
| N12 | C34 | C36 | H49 | 55.7° | 49.9° |
| N12 | C34 | C36 | H50 | 174.6° | 70.8° |
| H47 | N12 | C34 | C35 | 106.4° | 116.9° |
| H47 | N12 | C34 | C36 | 11.8° | 120.7° |
| H47 | N12 | C34 | H48 | 132.4° | 1.6° |
| C35 | C34 | C36 | H48 | 120.8° | 118.5° |
| C34 | C35 | O9 | O11 | 179.8° | 180.0° |
| C35 | C34 | C36 | C37 | 177.1° | 67.4° |
| C35 | C34 | C36 | H49 | 62.4° | 172.5° |
| C35 | C34 | C36 | H50 | 56.5° | 51.9° |
| C34 | C35 | O11 | H51 | 179.8° | 180.0° |
| C35 | C34 | N12 | C28 | 73.6° | 63.2° |
| C36 | C34 | C35 | O9 | 114.8° | 102.8° |
| C36 | C34 | C35 | O11 | 65.4° | 77.2° |
| C34 | C36 | C37 | H49 | 120.5° | 120.3° |
| C34 | C36 | C37 | H50 | 120.5° | 119.9° |
| C34 | C36 | H49 | H50 | 118.3° | 120.8° |
| C34 | C36 | C37 | O10 | 5.4° | 60.4° |
| C36 | C34 | N12 | C28 | 168.3° | 59.2° |
| C34 | C36 | C37 | N13 | 175.7° | 119.8° |
| H48 | C34 | C35 | O9 | 125.1° | 138.5° |
| H48 | C34 | C35 | O11 | 54.7° | 41.5° |
| H48 | C34 | C36 | C37 | 56.3° | 51.1° |
| H48 | C34 | C36 | H49 | 176.8° | 69.0° |
| H48 | C34 | C36 | H50 | 64.3° | 170.4° |
| H48 | C34 | N12 | C28 | 47.7° | 178.3° |
| O9 | C35 | O11 | H51 | 0.0° | 0.0° |
| C37 | C36 | H49 | H50 | 118.4° | 119.2° |
| C36 | C37 | O10 | N13 | 178.8° | 179.8° |
| C36 | C37 | N13 | C38 | 179.8° | 177.0° |
| C36 | C37 | N13 | H52 | 0.1° | 3.3° |
| H49 | C36 | C37 | O10 | 126.0° | 60.0° |
| H49 | C36 | C37 | N13 | 55.2° | 119.8° |
| H50 | C36 | C37 | O10 | 115.1° | 179.7° |
| H50 | C36 | C37 | N13 | 63.7° | 0.1° |
| O10 | C37 | N13 | C38 | 1.3° | 3.2° |
| O10 | C37 | N13 | H52 | 178.7° | 176.5° |
| C38 | N13 | H52 | C37 | 180.0° | 179.7° |
| N13 | C38 | C39 | C40 | 123.4° | 119.5° |
| N13 | C38 | C39 | H53 | 115.9° | 120.7° |
| N13 | C38 | C40 | H53 | 119.3° | 121.1° |
| N13 | C38 | C39 | O12 | 70.2° | 137.3° |
| N13 | C38 | C40 | O13 | 143.7° | 65.0° |
| N13 | C38 | C40 | H54 | 23.2° | 175.0° |
| N13 | C38 | C40 | H55 | 95.8° | 55.0° |
| N13 | C38 | C39 | N14 | 107.7° | 42.9° |
| H52 | N13 | C38 | C39 | 109.5° | 45.0° |
| H52 | N13 | C38 | C40 | 16.0° | 74.3° |
| H52 | N13 | C38 | H53 | 135.0° | 165.2° |
| C39 | C38 | C40 | H53 | 120.7° | 120.0° |
| C38 | C39 | O12 | N14 | 177.9° | 179.8° |
| C39 | C38 | C40 | O13 | 23.7° | 176.1° |
| C39 | C38 | C40 | H54 | 96.9° | 56.1° |
| C39 | C38 | C40 | H55 | 144.2° | 63.9° |
| C38 | C39 | N14 | C41 | 179.9° | 178.0° |
| C38 | C39 | N14 | H57 | 0.1° | 2.2° |
| C39 | C38 | N13 | C37 | 70.4° | 134.8° |
| C40 | C38 | C39 | O12 | 53.3° | 103.2° |
| C38 | C40 | O13 | H54 | 120.5° | 120.0° |
| C38 | C40 | O13 | H55 | 120.5° | 120.0° |
| C38 | C40 | H54 | H55 | 118.4° | 120.0° |
| C38 | C40 | O13 | H56 | 34.0° | 180.0° |
| C40 | C38 | N13 | C37 | 164.0° | 105.9° |
| C40 | C38 | C39 | N14 | 128.8° | 76.7° |
| H53 | C38 | C39 | O12 | 174.0° | 16.7° |
| H53 | C38 | C40 | O13 | 97.0° | 56.2° |
| H53 | C38 | C40 | H54 | 142.5° | 63.9° |
| H53 | C38 | C40 | H55 | 23.5° | 176.1° |
| H53 | C38 | N13 | C37 | 45.0° | 14.6° |
| H53 | C38 | C39 | N14 | 8.1° | 163.5° |
| O12 | C39 | N14 | C41 | 1.9° | 2.2° |
| O12 | C39 | N14 | H57 | 178.1° | 177.6° |
| O13 | C40 | H54 | H55 | 118.4° | 120.0° |
| H54 | C40 | O13 | H56 | 86.6° | 59.9° |
| H55 | C40 | O13 | H56 | 154.5° | 60.1° |
| C41 | N14 | H57 | C39 | 180.0° | 179.7° |
| N14 | C41 | C42 | C43 | 120.1° | 119.7° |
| N14 | C41 | C42 | H58 | 121.4° | 119.9° |
| N14 | C41 | C43 | H58 | 120.9° | 120.5° |
| N14 | C41 | C42 | O14 | 37.2° | 10.3° |
| N14 | C41 | C43 | C44 | 173.4° | 64.9° |
| N14 | C41 | C43 | H59 | 66.6° | 55.0° |
| N14 | C41 | C43 | H60 | 53.4° | 175.0° |
| N14 | C41 | C42 | N15 | 143.3° | 170.0° |
| H57 | N14 | C41 | C42 | 107.5° | 28.7° |
| H57 | N14 | C41 | C43 | 11.5° | 91.2° |
| H57 | N14 | C41 | H58 | 131.7° | 148.3° |
| C42 | C41 | C43 | H58 | 118.6° | 120.3° |
| C41 | C42 | O14 | N15 | 179.6° | 179.7° |
| C42 | C41 | C43 | C44 | 52.9° | 175.8° |
| C42 | C41 | C43 | H59 | 172.9° | 64.2° |
| C42 | C41 | C43 | H60 | 67.1° | 55.7° |
| C41 | C42 | N15 | C50 | 179.9° | 176.5° |
| C41 | C42 | N15 | H66 | 0.1° | 4.4° |
| C42 | C41 | N14 | C39 | 72.5° | 151.1° |
| C43 | C41 | C42 | O14 | 83.0° | 130.0° |
| C41 | C43 | C44 | H59 | 120.0° | 119.9° |
| C41 | C43 | C44 | H60 | 120.0° | 120.1° |
| C41 | C43 | H59 | H60 | 120.0° | 120.0° |
| C41 | C43 | C44 | C45 | 98.8° | 89.9° |
| C41 | C43 | C44 | C46 | 80.9° | 90.3° |
| C43 | C41 | N14 | C39 | 168.5° | 89.0° |
| C43 | C41 | C42 | N15 | 96.6° | 50.3° |
| H58 | C41 | C42 | O14 | 158.6° | 109.5° |
| H58 | C41 | C43 | C44 | 65.7° | 55.6° |
| H58 | C41 | C43 | H59 | 54.3° | 175.5° |
| H58 | C41 | C43 | H60 | 174.3° | 64.5° |
| H58 | C41 | N14 | C39 | 48.3° | 31.4° |
| H58 | C41 | C42 | N15 | 21.9° | 70.1° |
| O14 | C42 | N15 | C50 | 0.4° | 3.9° |
| O14 | C42 | N15 | H66 | 179.6° | 175.3° |
| C44 | C43 | H59 | H60 | 120.0° | 120.0° |
| C43 | C44 | C45 | C46 | 179.7° | 179.8° |
| C43 | C44 | C45 | C47 | 179.4° | 180.0° |
| C43 | C44 | C45 | H61 | 0.6° | 0.0° |
| C43 | C44 | C46 | C48 | 179.6° | 180.0° |
| C43 | C44 | C46 | H62 | 0.4° | 0.0° |
| H59 | C43 | C44 | C45 | 141.2° | 30.0° |
| H59 | C43 | C44 | C46 | 39.1° | 149.7° |
| H60 | C43 | C44 | C45 | 21.2° | 150.0° |
| H60 | C43 | C44 | C46 | 159.1° | 29.7° |
| C44 | C45 | C47 | H61 | 180.0° | 179.9° |
| C45 | C44 | C46 | C48 | 0.1° | 0.3° |
| C45 | C44 | C46 | H62 | 179.9° | 179.8° |
| C44 | C45 | C47 | C49 | 0.4° | 0.1° |
| C44 | C45 | C47 | H63 | 179.6° | 180.0° |
| C46 | C44 | C45 | C47 | 0.3° | 0.2° |
| C46 | C44 | C45 | H61 | 179.7° | 179.7° |
| C44 | C46 | C48 | H62 | 180.0° | 180.0° |
| C44 | C46 | C48 | C49 | 0.1° | 0.0° |
| C44 | C46 | C48 | H64 | 179.9° | 180.0° |
| C45 | C47 | C49 | H63 | 180.0° | 179.9° |
| C45 | C47 | C49 | C48 | 0.2° | 0.3° |
| C45 | C47 | C49 | H65 | 179.7° | 180.0° |
| H61 | C45 | C47 | C49 | 179.6° | 180.0° |
| H61 | C45 | C47 | H63 | 0.4° | 0.1° |
| C46 | C48 | C49 | C47 | 0.0° | 0.2° |
| C46 | C48 | C49 | H64 | 180.0° | 179.9° |
| C46 | C48 | C49 | H65 | 180.0° | 180.0° |
| H62 | C46 | C48 | C49 | 179.9° | 180.0° |
| H62 | C46 | C48 | H64 | 0.1° | 0.1° |
| C47 | C49 | C48 | H65 | 180.0° | 179.8° |
| C47 | C49 | C48 | H64 | 180.0° | 179.7° |
| H63 | C47 | C49 | C48 | 179.7° | 179.8° |
| H63 | C47 | C49 | H65 | 0.3° | 0.0° |
| H64 | C48 | C49 | H65 | 0.0° | 0.1° |
| C50 | N15 | H66 | C42 | 180.0° | 179.1° |
| N15 | C50 | C51 | H67 | 120.4° | 120.1° |
| N15 | C50 | C51 | H68 | 120.4° | 120.0° |
| N15 | C50 | H67 | H68 | 118.8° | 120.6° |
| N15 | C50 | C51 | O15 | 177.4° | 21.5° |
| N15 | C50 | C51 | N16 | 2.4° | 158.3° |
| H66 | N15 | C50 | C51 | 102.2° | 81.0° |
| H66 | N15 | C50 | H67 | 18.2° | 159.2° |
| H66 | N15 | C50 | H68 | 137.4° | 38.8° |
| C51 | C50 | H67 | H68 | 118.8° | 119.9° |
| C50 | C51 | O15 | N16 | 179.8° | 179.8° |
| C50 | C51 | N16 | C52 | 179.8° | 179.1° |
| C50 | C51 | N16 | H69 | 0.2° | 0.9° |
| C51 | C50 | N15 | C42 | 77.8° | 99.9° |
| H67 | C50 | C51 | O15 | 62.2° | 141.6° |
| H67 | C50 | N15 | C42 | 161.8° | 20.0° |
| H67 | C50 | C51 | N16 | 118.0° | 38.3° |
| H68 | C50 | C51 | O15 | 57.1° | 98.5° |
| H68 | C50 | N15 | C42 | 42.6° | 140.4° |
| H68 | C50 | C51 | N16 | 122.8° | 81.7° |
| O15 | C51 | N16 | C52 | 0.4° | 1.1° |
| O15 | C51 | N16 | H69 | 179.6° | 178.9° |
| C52 | N16 | H69 | C51 | 180.0° | 179.9° |
| N16 | C52 | C53 | C57 | 119.9° | 118.9° |
| N16 | C52 | C53 | H70 | 121.9° | 121.0° |
| N16 | C52 | C57 | H70 | 119.5° | 120.5° |
| N16 | C52 | C53 | C54 | 82.1° | 65.0° |
| N16 | C52 | C53 | H71 | 157.6° | 175.0° |
| N16 | C52 | C53 | H72 | 38.2° | 54.9° |
| N16 | C52 | C57 | O16 | 32.0° | 9.7° |
| N16 | C52 | C57 | N20 | 148.3° | 170.3° |
| H69 | N16 | C52 | C53 | 7.1° | 66.0° |
| H69 | N16 | C52 | C57 | 113.0° | 53.4° |
| H69 | N16 | C52 | H70 | 128.3° | 173.3° |
| C53 | C52 | C57 | H70 | 118.2° | 120.2° |
| C52 | C53 | C54 | H71 | 120.3° | 120.0° |
| C52 | C53 | C54 | H72 | 120.3° | 120.0° |
| C52 | C53 | H71 | H72 | 119.1° | 120.0° |
| C52 | C53 | C54 | C55 | 85.1° | 180.0° |
| C52 | C53 | C54 | H73 | 154.6° | 60.0° |
| C52 | C53 | C54 | H74 | 35.2° | 60.0° |
| C53 | C52 | C57 | O16 | 90.4° | 109.6° |
| C53 | C52 | N16 | C51 | 172.9° | 113.9° |
| C53 | C52 | C57 | N20 | 89.3° | 70.4° |
| C57 | C52 | C53 | C54 | 158.0° | 176.1° |
| C57 | C52 | C53 | H71 | 37.7° | 56.1° |
| C57 | C52 | C53 | H72 | 81.8° | 63.9° |
| C52 | C57 | O16 | N20 | 179.7° | 180.0° |
| C52 | C57 | N20 | C58 | 179.6° | 178.5° |
| C52 | C57 | N20 | H82 | 0.4° | 1.9° |
| C57 | C52 | N16 | C51 | 67.0° | 126.7° |
| H70 | C52 | C53 | C54 | 39.8° | 56.0° |
| H70 | C52 | C53 | H71 | 80.5° | 64.0° |
| H70 | C52 | C53 | H72 | 160.1° | 176.0° |
| H70 | C52 | C57 | O16 | 151.4° | 130.2° |
| H70 | C52 | N16 | C51 | 51.7° | 6.7° |
| H70 | C52 | C57 | N20 | 28.8° | 49.8° |
| C54 | C53 | H71 | H72 | 119.2° | 120.0° |
| C53 | C54 | C55 | H73 | 120.3° | 120.0° |
| C53 | C54 | C55 | H74 | 120.3° | 119.9° |
| C53 | C54 | H73 | H74 | 119.1° | 120.0° |
| C53 | C54 | C55 | N17 | 125.6° | 180.0° |
| C53 | C54 | C55 | H75 | 113.5° | 60.0° |
| C53 | C54 | C55 | H76 | 4.6° | 60.0° |
| H71 | C53 | C54 | C55 | 35.2° | 60.0° |
| H71 | C53 | C54 | H73 | 85.2° | 180.0° |
| H71 | C53 | C54 | H74 | 155.4° | 59.9° |
| H72 | C53 | C54 | C55 | 154.6° | 60.1° |
| H72 | C53 | C54 | H73 | 34.3° | 60.0° |
| H72 | C53 | C54 | H74 | 85.1° | 180.0° |
| C55 | C54 | H73 | H74 | 119.1° | 120.0° |
| C54 | C55 | N17 | H75 | 121.0° | 120.0° |
| C54 | C55 | N17 | H76 | 121.0° | 119.9° |
| C54 | C55 | H75 | H76 | 117.0° | 120.0° |
| C54 | C55 | N17 | C56 | 77.5° | 180.0° |
| C54 | C55 | N17 | H77 | 102.5° | 0.0° |
| H73 | C54 | C55 | N17 | 5.2° | 60.0° |
| H73 | C54 | C55 | H75 | 126.2° | 180.0° |
| H73 | C54 | C55 | H76 | 115.7° | 60.0° |
| H74 | C54 | C55 | N17 | 114.1° | 60.1° |
| H74 | C54 | C55 | H75 | 6.8° | 59.9° |
| H74 | C54 | C55 | H76 | 124.9° | 179.9° |
| N17 | C55 | H75 | H76 | 116.9° | 120.1° |
| C55 | N17 | C56 | H77 | 180.0° | 180.0° |
| C55 | N17 | C56 | N18 | 178.5° | 0.0° |
| C55 | N17 | C56 | N19 | 1.8° | 180.0° |
| H75 | C55 | N17 | C56 | 43.5° | 60.0° |
| H75 | C55 | N17 | H77 | 136.5° | 120.0° |
| H76 | C55 | N17 | C56 | 161.6° | 60.1° |
| H76 | C55 | N17 | H77 | 18.4° | 119.9° |
| N17 | C56 | N18 | N19 | 179.7° | 180.0° |
| N17 | C56 | N18 | H78 | 179.7° | 0.0° |
| N17 | C56 | N18 | H79 | 0.3° | 180.0° |
| N17 | C56 | N19 | H80 | 179.7° | 180.0° |
| N17 | C56 | N19 | H81 | 0.3° | 0.0° |
| H77 | N17 | C56 | N18 | 1.6° | 180.0° |
| H77 | N17 | C56 | N19 | 178.1° | 0.0° |
| C56 | N18 | H78 | H79 | 180.0° | 180.0° |
| N18 | C56 | N19 | H80 | 0.0° | 0.0° |
| N18 | C56 | N19 | H81 | 180.0° | 179.9° |
| N19 | C56 | N18 | H78 | 0.0° | 180.0° |
| N19 | C56 | N18 | H79 | 180.0° | 0.0° |
| C56 | N19 | H80 | H81 | 180.0° | 180.0° |
| O16 | C57 | N20 | C58 | 0.7° | 1.5° |
| O16 | C57 | N20 | H82 | 179.4° | 178.1° |
| C58 | N20 | H82 | C57 | 180.0° | 179.6° |
| N20 | C58 | C59 | C60 | 117.2° | 119.6° |
| N20 | C58 | C59 | H83 | 119.7° | 120.3° |
| N20 | C58 | C60 | H83 | 122.7° | 120.7° |
| N20 | C58 | C59 | O17 | 14.5° | 36.1° |
| N20 | C58 | C60 | O18 | 59.2° | 65.0° |
| N20 | C58 | C60 | H84 | 60.3° | 175.0° |
| N20 | C58 | C60 | H85 | 178.7° | 55.0° |
| N20 | C58 | C59 | N21 | 163.2° | 143.8° |
| H82 | N20 | C58 | C59 | 52.8° | 24.4° |
| H82 | N20 | C58 | C60 | 65.7° | 94.9° |
| H82 | N20 | C58 | H83 | 171.9° | 144.5° |
| C59 | C58 | C60 | H83 | 122.8° | 120.1° |
| C58 | C59 | O17 | N21 | 177.8° | 179.9° |
| C59 | C58 | C60 | O18 | 173.7° | 54.2° |
| C59 | C58 | C60 | H84 | 54.3° | 65.8° |
| C59 | C58 | C60 | H85 | 66.7° | 174.2° |
| C58 | C59 | N21 | C61 | 177.1° | 176.3° |
| C58 | C59 | N21 | H87 | 2.9° | 3.7° |
| C59 | C58 | N20 | C57 | 127.2° | 155.2° |
| C60 | C58 | C59 | O17 | 102.7° | 83.5° |
| C58 | C60 | O18 | H84 | 119.5° | 120.0° |
| C58 | C60 | O18 | H85 | 119.5° | 120.0° |
| C58 | C60 | H84 | H85 | 121.5° | 119.9° |
| C58 | C60 | O18 | H86 | 180.0° | 180.0° |
| C60 | C58 | N20 | C57 | 114.3° | 85.5° |
| C60 | C58 | C59 | N21 | 79.5° | 96.6° |
| H83 | C58 | C59 | O17 | 134.2° | 156.4° |
| H83 | C58 | C60 | O18 | 63.5° | 174.3° |
| H83 | C58 | C60 | H84 | 177.0° | 54.2° |
| H83 | C58 | C60 | H85 | 56.0° | 65.7° |
| H83 | C58 | N20 | C57 | 8.1° | 35.1° |
| H83 | C58 | C59 | N21 | 43.5° | 23.6° |
| O17 | C59 | N21 | C61 | 0.6° | 3.7° |
| O17 | C59 | N21 | H87 | 179.4° | 176.3° |
| O18 | C60 | H84 | H85 | 121.6° | 120.1° |
| H84 | C60 | O18 | H86 | 60.5° | 60.0° |
| H85 | C60 | O18 | H86 | 60.5° | 60.0° |
| C61 | N21 | H87 | C59 | 180.0° | 180.0° |
| N21 | C61 | C62 | C63 | 114.7° | 121.5° |
| N21 | C61 | C62 | H88 | 121.8° | 119.4° |
| N21 | C61 | C63 | H88 | 116.9° | 119.5° |
| N21 | C61 | C62 | O19 | 158.6° | 20.0° |
| N21 | C61 | C62 | O21 | 20.8° | 160.0° |
| N21 | C61 | C63 | C64 | 122.0° | 42.3° |
| N21 | C61 | C63 | H89 | 117.0° | 163.4° |
| N21 | C61 | C63 | H90 | 1.0° | 78.1° |
| H87 | N21 | C61 | C62 | 19.3° | 60.8° |
| H87 | N21 | C61 | C63 | 103.0° | 60.9° |
| H87 | N21 | C61 | H88 | 141.0° | 179.8° |
| C62 | C61 | C63 | H88 | 124.0° | 118.9° |
| C61 | C62 | O19 | O21 | 179.4° | 180.0° |
| C62 | C61 | C63 | C64 | 2.9° | 79.3° |
| C62 | C61 | C63 | H89 | 123.9° | 41.8° |
| C62 | C61 | C63 | H90 | 118.1° | 160.2° |
| C61 | C62 | O21 | H91 | 179.4° | 180.0° |
| C62 | C61 | N21 | C59 | 160.8° | 119.1° |
| C63 | C61 | C62 | O19 | 86.7° | 101.5° |
| C63 | C61 | C62 | O21 | 93.9° | 78.5° |
| C61 | C63 | C64 | H89 | 121.0° | 121.1° |
| C61 | C63 | C64 | H90 | 121.0° | 120.6° |
| C61 | C63 | H89 | H90 | 116.9° | 119.0° |
| C61 | C63 | C64 | O20 | 114.5° | 41.4° |
| C61 | C63 | C64 | O7 | 67.2° | 139.0° |
| C63 | C61 | N21 | C59 | 77.0° | 119.1° |
| H88 | C61 | C62 | O19 | 36.8° | 139.4° |
| H88 | C61 | C62 | O21 | 142.6° | 40.6° |
| H88 | C61 | C63 | C64 | 121.1° | 161.8° |
| H88 | C61 | C63 | H89 | 0.1° | 77.1° |
| H88 | C61 | C63 | H90 | 117.9° | 41.3° |
| H88 | C61 | N21 | C59 | 39.0° | 0.2° |
| O19 | C62 | O21 | H91 | 0.0° | 0.0° |
| C64 | C63 | H89 | H90 | 116.9° | 118.6° |
| C63 | C64 | O20 | O7 | 178.3° | 179.6° |
| H89 | C63 | C64 | O20 | 6.6° | 79.7° |
| H89 | C63 | C64 | O7 | 171.8° | 99.9° |
| H90 | C63 | C64 | O20 | 124.6° | 162.1° |
| H90 | C63 | C64 | O7 | 53.8° | 18.4° |
