PRD_002318
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.34Å | 1.30Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.31Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | N3 | sing | 1.37Å | 1.30Å | Aromatic |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | N3 | sing | 1.35Å | 1.30Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | C9 | sing | 1.46Å | 1.45Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | N5 | sing | 1.47Å | 1.47Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| N5 | H22 | sing | 1.01Å | 1.00Å | |
| N5 | H23 | sing | 1.01Å | 1.00Å | |
| N5 | H24 | sing | 1.01Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.42Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| O4 | C15 | doub | 1.21Å | 1.21Å | |
| C16 | N6 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | C20 | sing | 1.53Å | 1.49Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.35Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | C17 | sing | 1.53Å | 1.50Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | C16 | sing | 1.53Å | 1.51Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | C22 | sing | 1.46Å | 1.46Å | |
| N7 | H37 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.37Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | O5 | doub | 1.21Å | 1.20Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.49Å | |
| C25 | C27 | sing | 1.53Å | 1.49Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| N8 | C28 | sing | 1.50Å | 1.47Å | |
| N8 | H48 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.37Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | O6 | doub | 1.21Å | 1.20Å | |
| C30 | C31 | sing | 1.51Å | 1.49Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | N9 | sing | 1.34Å | 1.29Å | Aromatic |
| C31 | C32 | doub | 1.35Å | 1.29Å | Aromatic |
| N9 | C33 | doub | 1.31Å | 1.30Å | Aromatic |
| N9 | H52 | sing | 0.97Å | 1.00Å | |
| C32 | N10 | sing | 1.37Å | 1.30Å | Aromatic |
| C32 | H53 | sing | 1.08Å | 1.08Å | |
| C33 | N10 | sing | 1.35Å | 1.30Å | Aromatic |
| C33 | H54 | sing | 1.08Å | 1.08Å | |
| N10 | H55 | sing | 0.97Å | 1.00Å | |
| N11 | C34 | sing | 1.46Å | 1.48Å | |
| N11 | H56 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.35Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | H57 | sing | 1.09Å | 1.10Å | |
| C35 | O7 | doub | 1.21Å | 1.20Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | H58 | sing | 1.09Å | 1.10Å | |
| C36 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.49Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.51Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| C39 | N12 | sing | 1.47Å | 1.43Å | |
| C39 | H64 | sing | 1.09Å | 1.10Å | |
| C39 | H65 | sing | 1.09Å | 1.10Å | |
| N12 | H66 | sing | 1.01Å | 1.00Å | |
| N12 | H67 | sing | 1.01Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.37Å | |
| N13 | H68 | sing | 0.97Å | 1.00Å | |
| O8 | C40 | doub | 1.21Å | 1.20Å | |
| C41 | N13 | sing | 1.46Å | 1.42Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C42 | H69 | sing | 1.09Å | 1.10Å | |
| C42 | H70 | sing | 1.09Å | 1.10Å | |
| C43 | C45 | sing | 1.53Å | 1.50Å | |
| C43 | H71 | sing | 1.09Å | 1.10Å | |
| C43 | H72 | sing | 1.09Å | 1.10Å | |
| C44 | C43 | sing | 1.53Å | 1.36Å | |
| C44 | H73 | sing | 1.09Å | 1.10Å | |
| C44 | H74 | sing | 1.09Å | 1.10Å | |
| C45 | C42 | sing | 1.53Å | 1.48Å | |
| C45 | H75 | sing | 1.09Å | 1.10Å | |
| C45 | H76 | sing | 1.09Å | 1.10Å | |
| C46 | C41 | sing | 1.53Å | 1.53Å | |
| C46 | H77 | sing | 1.09Å | 1.10Å | |
| C46 | H78 | sing | 1.09Å | 1.10Å | |
| C46 | H79 | sing | 1.09Å | 1.10Å | |
| N14 | C47 | sing | 1.47Å | 1.46Å | |
| N14 | H80 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.36Å | |
| C47 | C49 | sing | 1.53Å | 1.52Å | |
| C47 | H81 | sing | 1.09Å | 1.10Å | |
| C48 | O9 | doub | 1.21Å | 1.20Å | |
| C49 | C50 | sing | 1.53Å | 1.51Å | |
| C49 | H82 | sing | 1.09Å | 1.10Å | |
| C49 | H83 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.50Å | |
| C50 | C52 | sing | 1.53Å | 1.49Å | |
| C50 | H84 | sing | 1.09Å | 1.10Å | |
| C51 | H85 | sing | 1.09Å | 1.10Å | |
| C51 | H86 | sing | 1.09Å | 1.10Å | |
| C51 | H87 | sing | 1.09Å | 1.10Å | |
| C52 | H88 | sing | 1.09Å | 1.10Å | |
| C52 | H89 | sing | 1.09Å | 1.10Å | |
| C52 | H90 | sing | 1.09Å | 1.10Å | |
| N15 | C53 | sing | 1.46Å | 1.47Å | |
| N15 | H91 | sing | 0.97Å | 1.00Å | |
| C53 | C54 | sing | 1.51Å | 1.36Å | |
| C53 | C55 | sing | 1.53Å | 1.53Å | |
| C53 | H92 | sing | 1.09Å | 1.10Å | |
| C54 | O10 | doub | 1.21Å | 1.20Å | |
| C55 | C56 | sing | 1.53Å | 1.49Å | |
| C55 | H93 | sing | 1.09Å | 1.10Å | |
| C55 | H94 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.51Å | 1.50Å | |
| C56 | H95 | sing | 1.09Å | 1.10Å | |
| C56 | H96 | sing | 1.09Å | 1.10Å | |
| C57 | O11 | doub | 1.21Å | 1.30Å | |
| C57 | N16 | sing | 1.35Å | 1.29Å | |
| N16 | H97 | sing | 0.97Å | 1.00Å | |
| N16 | H98 | sing | 0.97Å | 1.00Å | |
| N17 | C58 | sing | 1.47Å | 1.46Å | |
| N17 | H99 | sing | 0.97Å | 1.00Å | |
| C58 | C59 | sing | 1.51Å | 1.38Å | |
| C58 | C60 | sing | 1.53Å | 1.52Å | |
| C58 | H100 | sing | 1.09Å | 1.10Å | |
| C59 | O12 | doub | 1.21Å | 1.21Å | |
| C60 | C61 | sing | 1.51Å | 1.39Å | |
| C60 | H101 | sing | 1.09Å | 1.10Å | |
| C60 | H102 | sing | 1.09Å | 1.10Å | |
| C61 | O13 | doub | 1.21Å | 1.21Å | |
| N18 | C62 | sing | 1.46Å | 1.42Å | |
| N18 | H103 | sing | 0.97Å | 1.00Å | |
| C62 | C63 | sing | 1.51Å | 1.50Å | |
| C62 | C64 | sing | 1.53Å | 1.51Å | |
| C62 | H104 | sing | 1.09Å | 1.10Å | |
| C63 | O14 | doub | 1.21Å | 1.22Å | |
| C64 | O15 | sing | 1.43Å | 1.34Å | |
| C64 | H105 | sing | 1.09Å | 1.10Å | |
| C64 | H106 | sing | 1.09Å | 1.10Å | |
| O15 | H107 | sing | 0.97Å | 0.95Å | |
| N19 | H108 | sing | 0.97Å | 1.00Å | |
| N19 | H109 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N4 | sing | 1.35Å | 1.33Å | |
| C10 | N6 | sing | 1.35Å | 1.32Å | |
| C15 | N7 | sing | 1.35Å | 1.38Å | |
| C19 | C44 | sing | 1.53Å | 1.38Å | |
| C23 | N8 | sing | 1.39Å | 1.37Å | |
| C29 | N11 | sing | 1.35Å | 1.36Å | |
| C35 | N13 | sing | 1.33Å | 1.34Å | |
| N12 | C61 | sing | 1.40Å | 1.35Å | |
| C40 | N14 | sing | 1.35Å | 1.38Å | |
| C48 | N15 | sing | 1.35Å | 1.37Å | |
| C54 | N17 | sing | 1.35Å | 1.35Å | |
| C59 | N18 | sing | 1.35Å | 1.30Å | |
| C63 | N19 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.3° | 120.0° |
| O1 | C1 | N1 | 124.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 117.2° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.0° | 120.0° |
| N1 | C3 | C4 | 108.4° | 109.5° |
| N1 | C3 | C5 | 111.5° | 109.5° |
| N1 | C3 | H5 | 109.3° | 109.5° |
| C3 | N1 | C1 | 124.0° | 120.0° |
| H4 | N1 | C1 | 118.0° | 120.0° |
| C4 | C3 | C5 | 110.2° | 109.5° |
| C4 | C3 | H5 | 108.9° | 109.5° |
| C3 | C4 | O2 | 119.3° | 120.0° |
| C3 | C4 | N4 | 114.1° | 120.0° |
| C5 | C3 | H5 | 108.4° | 109.4° |
| C3 | C5 | C6 | 113.7° | 109.4° |
| C3 | C5 | H6 | 108.4° | 109.4° |
| C3 | C5 | H7 | 108.4° | 109.5° |
| O2 | C4 | N4 | 126.6° | 120.0° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C5 | C6 | N2 | 124.4° | 126.0° |
| C5 | C6 | C7 | 126.7° | 126.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| N2 | C6 | C7 | 108.9° | 108.0° |
| C6 | N2 | C8 | 106.3° | 109.3° |
| C6 | N2 | H8 | 126.8° | 125.4° |
| C6 | C7 | N3 | 108.3° | 106.8° |
| C6 | C7 | H9 | 125.9° | 126.6° |
| C8 | N2 | H8 | 126.8° | 125.3° |
| N2 | C8 | N3 | 109.7° | 108.7° |
| N2 | C8 | H10 | 125.1° | 125.7° |
| N3 | C7 | H9 | 125.9° | 126.6° |
| C7 | N3 | C8 | 106.8° | 107.2° |
| C7 | N3 | H11 | 126.6° | 126.4° |
| N3 | C8 | H10 | 125.1° | 125.6° |
| C8 | N3 | H11 | 126.6° | 126.4° |
| C9 | N4 | H12 | 117.5° | 119.9° |
| N4 | C9 | C10 | 110.1° | 109.5° |
| N4 | C9 | C11 | 108.7° | 109.5° |
| N4 | C9 | H13 | 110.7° | 109.5° |
| C9 | N4 | C4 | 125.1° | 120.0° |
| H12 | N4 | C4 | 117.5° | 120.0° |
| C10 | C9 | C11 | 107.5° | 109.5° |
| C10 | C9 | H13 | 110.1° | 109.4° |
| C9 | C10 | O3 | 121.5° | 120.0° |
| C9 | C10 | N6 | 114.2° | 120.0° |
| C11 | C9 | H13 | 109.7° | 109.5° |
| C9 | C11 | C12 | 112.9° | 109.5° |
| C9 | C11 | H14 | 108.6° | 109.5° |
| C9 | C11 | H15 | 108.6° | 109.5° |
| O3 | C10 | N6 | 124.3° | 120.0° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| C12 | C11 | H15 | 108.6° | 109.4° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C11 | C12 | H16 | 109.0° | 109.5° |
| C11 | C12 | H17 | 109.0° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| C13 | C12 | H16 | 109.0° | 109.5° |
| C13 | C12 | H17 | 109.0° | 109.5° |
| C12 | C13 | C14 | 112.3° | 109.5° |
| C12 | C13 | H18 | 108.8° | 109.4° |
| C12 | C13 | H19 | 108.7° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| C14 | C13 | H18 | 108.8° | 109.5° |
| C14 | C13 | H19 | 108.8° | 109.5° |
| C13 | C14 | N5 | 115.3° | 109.5° |
| C13 | C14 | H20 | 108.0° | 109.5° |
| C13 | C14 | H21 | 108.0° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| N5 | C14 | H20 | 108.0° | 109.5° |
| N5 | C14 | H21 | 108.0° | 109.5° |
| C14 | N5 | H22 | 109.5° | 109.5° |
| C14 | N5 | H23 | 109.5° | 109.4° |
| C14 | N5 | H24 | 109.4° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| H22 | N5 | H23 | 109.5° | 109.5° |
| H22 | N5 | H24 | 109.5° | 109.5° |
| H23 | N5 | H24 | 109.5° | 109.4° |
| C16 | C15 | O4 | 122.7° | 120.0° |
| C15 | C16 | N6 | 107.1° | 109.5° |
| C15 | C16 | C17 | 111.6° | 109.4° |
| C15 | C16 | C21 | 113.1° | 109.5° |
| C16 | C15 | N7 | 117.7° | 120.1° |
| H25 | N6 | C16 | 117.9° | 120.0° |
| H25 | N6 | C10 | 117.9° | 120.0° |
| O4 | C15 | N7 | 119.3° | 119.9° |
| N6 | C16 | C17 | 107.7° | 109.5° |
| N6 | C16 | C21 | 109.8° | 109.5° |
| C16 | N6 | C10 | 124.1° | 120.0° |
| C16 | C17 | H26 | 108.5° | 109.5° |
| C16 | C17 | H27 | 108.5° | 109.4° |
| C16 | C17 | C20 | 113.3° | 109.5° |
| C17 | C16 | C21 | 107.4° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H26 | C17 | C20 | 108.5° | 109.5° |
| H27 | C17 | C20 | 108.5° | 109.4° |
| C20 | C18 | H28 | 109.4° | 109.5° |
| C20 | C18 | H29 | 109.4° | 109.4° |
| C20 | C18 | C19 | 109.6° | 109.6° |
| C18 | C20 | C17 | 112.3° | 109.6° |
| C18 | C20 | H32 | 108.8° | 109.4° |
| C18 | C20 | H33 | 108.8° | 109.4° |
| H28 | C18 | H29 | 109.5° | 109.4° |
| H28 | C18 | C19 | 109.5° | 109.5° |
| H29 | C18 | C19 | 109.5° | 109.5° |
| C18 | C19 | H30 | 105.5° | 109.5° |
| C18 | C19 | H31 | 105.5° | 109.5° |
| C18 | C19 | C44 | 125.1° | 109.5° |
| H30 | C19 | H31 | 109.4° | 109.5° |
| H30 | C19 | C44 | 105.4° | 109.4° |
| H31 | C19 | C44 | 105.4° | 109.4° |
| C17 | C20 | H32 | 108.7° | 109.5° |
| C17 | C20 | H33 | 108.8° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| C16 | C21 | H34 | 109.5° | 109.5° |
| C16 | C21 | H35 | 109.5° | 109.5° |
| C16 | C21 | H36 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| H34 | C21 | H36 | 109.5° | 109.4° |
| H35 | C21 | H36 | 109.4° | 109.5° |
| C22 | N7 | H37 | 116.3° | 120.1° |
| N7 | C22 | C23 | 111.1° | 109.5° |
| N7 | C22 | C24 | 108.9° | 109.5° |
| N7 | C22 | H38 | 109.3° | 109.5° |
| C22 | N7 | C15 | 127.4° | 120.0° |
| H37 | N7 | C15 | 116.3° | 120.0° |
| C23 | C22 | C24 | 108.1° | 109.5° |
| C23 | C22 | H38 | 110.6° | 109.5° |
| C22 | C23 | O5 | 119.7° | 121.5° |
| C22 | C23 | N8 | 122.5° | 117.1° |
| C24 | C22 | H38 | 108.6° | 109.5° |
| C22 | C24 | C25 | 114.8° | 109.4° |
| C22 | C24 | H39 | 108.1° | 109.4° |
| C22 | C24 | H40 | 108.1° | 109.5° |
| O5 | C23 | N8 | 117.8° | 121.4° |
| C25 | C24 | H39 | 108.1° | 109.5° |
| C25 | C24 | H40 | 108.1° | 109.5° |
| C24 | C25 | C26 | 107.9° | 109.4° |
| C24 | C25 | C27 | 113.3° | 109.4° |
| C24 | C25 | H41 | 109.5° | 109.5° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| C26 | C25 | C27 | 106.4° | 109.5° |
| C26 | C25 | H41 | 109.8° | 109.5° |
| C25 | C26 | H42 | 109.5° | 109.5° |
| C25 | C26 | H43 | 109.5° | 109.5° |
| C25 | C26 | H44 | 109.5° | 109.4° |
| C27 | C25 | H41 | 109.9° | 109.5° |
| C25 | C27 | H45 | 109.5° | 109.5° |
| C25 | C27 | H46 | 109.4° | 109.4° |
| C25 | C27 | H47 | 109.4° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.4° |
| H43 | C26 | H44 | 109.4° | 109.5° |
| H45 | C27 | H46 | 109.5° | 109.4° |
| H45 | C27 | H47 | 109.5° | 109.5° |
| H46 | C27 | H47 | 109.5° | 109.5° |
| C28 | N8 | H48 | 119.2° | 125.4° |
| N8 | C28 | C29 | 114.0° | 107.6° |
| N8 | C28 | C30 | 115.3° | 109.8° |
| N8 | C28 | H49 | 106.1° | 109.8° |
| C28 | N8 | C23 | 121.6° | 109.2° |
| H48 | N8 | C23 | 119.2° | 125.4° |
| C29 | C28 | C30 | 107.8° | 109.9° |
| C29 | C28 | H49 | 107.3° | 109.9° |
| C28 | C29 | O6 | 116.7° | 120.2° |
| C28 | C29 | N11 | 125.2° | 119.6° |
| C30 | C28 | H49 | 105.7° | 109.9° |
| C28 | C30 | C31 | 113.0° | 109.5° |
| C28 | C30 | H50 | 108.6° | 109.5° |
| C28 | C30 | H51 | 108.6° | 109.4° |
| O6 | C29 | N11 | 118.1° | 120.2° |
| C31 | C30 | H50 | 108.6° | 109.5° |
| C31 | C30 | H51 | 108.6° | 109.4° |
| C30 | C31 | N9 | 125.1° | 126.0° |
| C30 | C31 | C32 | 125.5° | 126.0° |
| H50 | C30 | H51 | 109.4° | 109.5° |
| N9 | C31 | C32 | 109.4° | 108.0° |
| C31 | N9 | C33 | 108.5° | 109.2° |
| C31 | N9 | H52 | 125.7° | 125.4° |
| C31 | C32 | N10 | 105.9° | 106.8° |
| C31 | C32 | H53 | 127.1° | 126.6° |
| C33 | N9 | H52 | 125.7° | 125.4° |
| N9 | C33 | N10 | 105.9° | 108.7° |
| N9 | C33 | H54 | 127.0° | 125.6° |
| N10 | C32 | H53 | 127.0° | 126.6° |
| C32 | N10 | C33 | 110.3° | 107.2° |
| C32 | N10 | H55 | 124.9° | 126.3° |
| N10 | C33 | H54 | 127.0° | 125.7° |
| C33 | N10 | H55 | 124.8° | 126.5° |
| C34 | N11 | H56 | 119.4° | 119.7° |
| N11 | C34 | C35 | 111.3° | 110.0° |
| N11 | C34 | C36 | 113.7° | 109.2° |
| N11 | C34 | H57 | 107.1° | 109.8° |
| C34 | N11 | C29 | 121.1° | 120.5° |
| H56 | N11 | C29 | 119.4° | 119.8° |
| C35 | C34 | C36 | 109.2° | 109.1° |
| C35 | C34 | H57 | 108.8° | 109.6° |
| C34 | C35 | O7 | 120.2° | 119.1° |
| C34 | C35 | N13 | 117.1° | 121.7° |
| C36 | C34 | H57 | 106.5° | 109.1° |
| C34 | C36 | C37 | 107.7° | 109.5° |
| C34 | C36 | H58 | 109.9° | 109.5° |
| C34 | C36 | H59 | 109.9° | 109.5° |
| O7 | C35 | N13 | 122.7° | 119.2° |
| C37 | C36 | H58 | 109.9° | 109.5° |
| C37 | C36 | H59 | 109.9° | 109.5° |
| C36 | C37 | C38 | 112.6° | 109.4° |
| C36 | C37 | H60 | 108.7° | 109.5° |
| C36 | C37 | H61 | 108.7° | 109.5° |
| H58 | C36 | H59 | 109.5° | 109.5° |
| C38 | C37 | H60 | 108.7° | 109.5° |
| C38 | C37 | H61 | 108.7° | 109.5° |
| C37 | C38 | C39 | 113.2° | 109.8° |
| C37 | C38 | H62 | 108.6° | 109.4° |
| C37 | C38 | H63 | 108.5° | 109.4° |
| H60 | C37 | H61 | 109.5° | 109.5° |
| C39 | C38 | H62 | 108.5° | 109.4° |
| C39 | C38 | H63 | 108.5° | 109.4° |
| C38 | C39 | N12 | 107.2° | 109.4° |
| C38 | C39 | H64 | 110.0° | 109.5° |
| C38 | C39 | H65 | 110.0° | 109.5° |
| H62 | C38 | H63 | 109.4° | 109.3° |
| N12 | C39 | H64 | 110.0° | 109.4° |
| N12 | C39 | H65 | 110.0° | 109.5° |
| C39 | N12 | H66 | 103.9° | 109.5° |
| C39 | N12 | H67 | 103.9° | 109.5° |
| C39 | N12 | C61 | 130.8° | 109.4° |
| H64 | C39 | H65 | 109.5° | 109.5° |
| H66 | N12 | H67 | 109.5° | 109.5° |
| H66 | N12 | C61 | 103.9° | 109.5° |
| H67 | N12 | C61 | 103.9° | 109.5° |
| C41 | C40 | O8 | 122.0° | 120.2° |
| C40 | C41 | N13 | 106.6° | 108.8° |
| C40 | C41 | C42 | 107.3° | 109.4° |
| C40 | C41 | C46 | 114.1° | 109.0° |
| C41 | C40 | N14 | 120.0° | 119.6° |
| H68 | N13 | C41 | 116.0° | 117.6° |
| H68 | N13 | C35 | 116.0° | 117.5° |
| O8 | C40 | N14 | 118.0° | 120.2° |
| N13 | C41 | C42 | 109.6° | 110.2° |
| N13 | C41 | C46 | 108.8° | 110.1° |
| C41 | N13 | C35 | 128.0° | 124.9° |
| C41 | C42 | H69 | 108.5° | 109.5° |
| C41 | C42 | H70 | 108.5° | 109.5° |
| C41 | C42 | C45 | 113.3° | 109.6° |
| C42 | C41 | C46 | 110.3° | 109.4° |
| H69 | C42 | H70 | 109.5° | 109.5° |
| H69 | C42 | C45 | 108.5° | 109.4° |
| H70 | C42 | C45 | 108.5° | 109.4° |
| C45 | C43 | H71 | 109.5° | 109.5° |
| C45 | C43 | H72 | 109.5° | 109.4° |
| C45 | C43 | C44 | 109.3° | 109.4° |
| C43 | C45 | C42 | 112.6° | 109.5° |
| C43 | C45 | H75 | 108.7° | 109.5° |
| C43 | C45 | H76 | 108.7° | 109.5° |
| H71 | C43 | H72 | 109.5° | 109.5° |
| H71 | C43 | C44 | 109.5° | 109.5° |
| H72 | C43 | C44 | 109.5° | 109.6° |
| C43 | C44 | H73 | 105.3° | 109.5° |
| C43 | C44 | H74 | 105.3° | 109.5° |
| C43 | C44 | C19 | 125.5° | 109.4° |
| H73 | C44 | H74 | 109.5° | 109.5° |
| H73 | C44 | C19 | 105.3° | 109.5° |
| H74 | C44 | C19 | 105.3° | 109.5° |
| C42 | C45 | H75 | 108.7° | 109.4° |
| C42 | C45 | H76 | 108.7° | 109.5° |
| H75 | C45 | H76 | 109.4° | 109.5° |
| C41 | C46 | H77 | 109.5° | 109.5° |
| C41 | C46 | H78 | 109.5° | 109.4° |
| C41 | C46 | H79 | 109.4° | 109.5° |
| H77 | C46 | H78 | 109.5° | 109.5° |
| H77 | C46 | H79 | 109.5° | 109.4° |
| H78 | C46 | H79 | 109.5° | 109.5° |
| C47 | N14 | H80 | 119.5° | 119.9° |
| N14 | C47 | C48 | 113.0° | 109.9° |
| N14 | C47 | C49 | 112.3° | 109.4° |
| N14 | C47 | H81 | 107.7° | 109.4° |
| C47 | N14 | C40 | 120.9° | 120.1° |
| H80 | N14 | C40 | 119.5° | 120.0° |
| C48 | C47 | C49 | 107.6° | 109.4° |
| C48 | C47 | H81 | 109.1° | 109.4° |
| C47 | C48 | O9 | 117.5° | 119.9° |
| C47 | C48 | N15 | 123.5° | 120.1° |
| C49 | C47 | H81 | 106.9° | 109.3° |
| C47 | C49 | C50 | 112.5° | 109.5° |
| C47 | C49 | H82 | 108.7° | 109.5° |
| C47 | C49 | H83 | 108.7° | 109.5° |
| O9 | C48 | N15 | 118.9° | 119.9° |
| C50 | C49 | H82 | 108.7° | 109.5° |
| C50 | C49 | H83 | 108.7° | 109.4° |
| C49 | C50 | C51 | 109.9° | 109.5° |
| C49 | C50 | C52 | 111.6° | 109.5° |
| C49 | C50 | H84 | 109.8° | 109.5° |
| H82 | C49 | H83 | 109.5° | 109.5° |
| C51 | C50 | C52 | 105.6° | 109.5° |
| C51 | C50 | H84 | 109.9° | 109.5° |
| C50 | C51 | H85 | 109.5° | 109.5° |
| C50 | C51 | H86 | 109.5° | 109.5° |
| C50 | C51 | H87 | 109.5° | 109.5° |
| C52 | C50 | H84 | 110.0° | 109.5° |
| C50 | C52 | H88 | 109.5° | 109.5° |
| C50 | C52 | H89 | 109.5° | 109.5° |
| C50 | C52 | H90 | 109.5° | 109.5° |
| H85 | C51 | H86 | 109.5° | 109.5° |
| H85 | C51 | H87 | 109.5° | 109.5° |
| H86 | C51 | H87 | 109.4° | 109.5° |
| H88 | C52 | H89 | 109.4° | 109.5° |
| H88 | C52 | H90 | 109.5° | 109.4° |
| H89 | C52 | H90 | 109.4° | 109.5° |
| C53 | N15 | H91 | 119.9° | 119.8° |
| N15 | C53 | C54 | 113.3° | 109.7° |
| N15 | C53 | C55 | 115.1° | 109.4° |
| N15 | C53 | H92 | 105.2° | 109.4° |
| C53 | N15 | C48 | 120.2° | 120.4° |
| H91 | N15 | C48 | 119.9° | 119.8° |
| C54 | C53 | C55 | 111.3° | 109.5° |
| C54 | C53 | H92 | 106.4° | 109.5° |
| C53 | C54 | O10 | 119.0° | 120.1° |
| C53 | C54 | N17 | 122.3° | 119.9° |
| C55 | C53 | H92 | 104.5° | 109.4° |
| C53 | C55 | C56 | 114.4° | 109.5° |
| C53 | C55 | H93 | 108.2° | 109.5° |
| C53 | C55 | H94 | 108.2° | 109.5° |
| O10 | C54 | N17 | 118.6° | 120.0° |
| C56 | C55 | H93 | 108.2° | 109.5° |
| C56 | C55 | H94 | 108.2° | 109.5° |
| C55 | C56 | C57 | 110.0° | 109.5° |
| C55 | C56 | H95 | 109.3° | 109.4° |
| C55 | C56 | H96 | 109.4° | 109.5° |
| H93 | C55 | H94 | 109.5° | 109.4° |
| C57 | C56 | H95 | 109.3° | 109.5° |
| C57 | C56 | H96 | 109.3° | 109.5° |
| C56 | C57 | O11 | 116.1° | 120.0° |
| C56 | C57 | N16 | 120.1° | 120.0° |
| H95 | C56 | H96 | 109.5° | 109.5° |
| O11 | C57 | N16 | 123.7° | 120.0° |
| C57 | N16 | H97 | 120.0° | 120.0° |
| C57 | N16 | H98 | 120.0° | 120.0° |
| H97 | N16 | H98 | 120.0° | 120.0° |
| C58 | N17 | H99 | 119.3° | 120.0° |
| N17 | C58 | C59 | 116.0° | 109.5° |
| N17 | C58 | C60 | 106.5° | 109.5° |
| N17 | C58 | H100 | 108.2° | 109.5° |
| C58 | N17 | C54 | 121.5° | 120.0° |
| H99 | N17 | C54 | 119.2° | 120.0° |
| C59 | C58 | C60 | 109.2° | 109.4° |
| C59 | C58 | H100 | 109.2° | 109.5° |
| C58 | C59 | O12 | 121.2° | 120.0° |
| C58 | C59 | N18 | 116.0° | 120.1° |
| C60 | C58 | H100 | 107.4° | 109.5° |
| C58 | C60 | C61 | 111.7° | 109.6° |
| C58 | C60 | H101 | 108.9° | 109.4° |
| C58 | C60 | H102 | 108.9° | 109.4° |
| O12 | C59 | N18 | 122.6° | 119.9° |
| C61 | C60 | H101 | 108.9° | 109.5° |
| C61 | C60 | H102 | 108.9° | 109.4° |
| C60 | C61 | O13 | 122.7° | 120.1° |
| C60 | C61 | N12 | 126.7° | 119.9° |
| H101 | C60 | H102 | 109.5° | 109.5° |
| O13 | C61 | N12 | 110.5° | 120.1° |
| C62 | N18 | H103 | 119.6° | 120.0° |
| N18 | C62 | C63 | 113.7° | 109.5° |
| N18 | C62 | C64 | 102.9° | 109.5° |
| N18 | C62 | H104 | 108.5° | 109.5° |
| C62 | N18 | C59 | 120.9° | 120.0° |
| H103 | N18 | C59 | 119.6° | 119.9° |
| C63 | C62 | C64 | 116.7° | 109.5° |
| C63 | C62 | H104 | 107.4° | 109.5° |
| C62 | C63 | O14 | 120.3° | 120.0° |
| C62 | C63 | N19 | 114.6° | 120.0° |
| C64 | C62 | H104 | 107.3° | 109.5° |
| C62 | C64 | O15 | 111.2° | 109.5° |
| C62 | C64 | H105 | 109.0° | 109.5° |
| C62 | C64 | H106 | 109.0° | 109.5° |
| O14 | C63 | N19 | 125.0° | 120.1° |
| O15 | C64 | H105 | 109.1° | 109.4° |
| O15 | C64 | H106 | 109.1° | 109.5° |
| C64 | O15 | H107 | 109.5° | 114.0° |
| H105 | C64 | H106 | 109.4° | 109.5° |
| H108 | N19 | H109 | 120.0° | 120.0° |
| H108 | N19 | C63 | 120.0° | 120.0° |
| H109 | N19 | C63 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.3° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 179.5° | 0.0° |
| O1 | C1 | N1 | H4 | 0.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 1.3° | 179.7° |
| C2 | C1 | N1 | H4 | 178.7° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.3° | 179.7° |
| H2 | C2 | C1 | N1 | 60.8° | 59.7° |
| H3 | C2 | C1 | N1 | 59.2° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 122.4° | 120.0° |
| N1 | C3 | C4 | H5 | 118.8° | 120.1° |
| N1 | C3 | C5 | H5 | 120.3° | 120.0° |
| N1 | C3 | C4 | O2 | 20.3° | 20.0° |
| N1 | C3 | C5 | C6 | 75.1° | 65.0° |
| N1 | C3 | C5 | H6 | 164.2° | 55.0° |
| N1 | C3 | C5 | H7 | 45.5° | 175.0° |
| N1 | C3 | C4 | N4 | 158.1° | 160.0° |
| H4 | N1 | C3 | C4 | 37.4° | 119.9° |
| H4 | N1 | C3 | C5 | 84.1° | 120.1° |
| H4 | N1 | C3 | H5 | 156.0° | 0.1° |
| C4 | C3 | C5 | H5 | 119.1° | 120.0° |
| C3 | C4 | O2 | N4 | 178.2° | 179.9° |
| C4 | C3 | C5 | C6 | 45.4° | 175.0° |
| C4 | C3 | C5 | H6 | 75.2° | 65.0° |
| C4 | C3 | C5 | H7 | 166.0° | 55.0° |
| C3 | C4 | N4 | C9 | 176.4° | 180.0° |
| C3 | C4 | N4 | H12 | 3.6° | 0.0° |
| C4 | C3 | N1 | C1 | 142.6° | 60.0° |
| C5 | C3 | C4 | O2 | 102.1° | 100.0° |
| C3 | C5 | C6 | H6 | 120.6° | 119.9° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.1° | 120.0° |
| C3 | C5 | C6 | N2 | 117.2° | 95.0° |
| C3 | C5 | C6 | C7 | 63.8° | 85.4° |
| C5 | C3 | N1 | C1 | 95.8° | 60.0° |
| C5 | C3 | C4 | N4 | 79.5° | 79.9° |
| H5 | C3 | C4 | O2 | 139.1° | 140.1° |
| H5 | C3 | C5 | C6 | 164.5° | 55.1° |
| H5 | C3 | C5 | H6 | 43.9° | 175.0° |
| H5 | C3 | C5 | H7 | 74.9° | 65.0° |
| H5 | C3 | N1 | C1 | 24.0° | 180.0° |
| H5 | C3 | C4 | N4 | 39.3° | 40.0° |
| O2 | C4 | N4 | C9 | 1.9° | 0.1° |
| O2 | C4 | N4 | H12 | 178.1° | 180.0° |
| C6 | C5 | H6 | H7 | 118.1° | 120.1° |
| C5 | C6 | N2 | C7 | 179.2° | 179.7° |
| C5 | C6 | N2 | C8 | 179.0° | 179.9° |
| C5 | C6 | N2 | H8 | 1.0° | 0.1° |
| C5 | C6 | C7 | N3 | 179.5° | 179.9° |
| C5 | C6 | C7 | H9 | 0.5° | 0.0° |
| H6 | C5 | C6 | N2 | 122.2° | 24.9° |
| H6 | C5 | C6 | C7 | 56.8° | 154.7° |
| H7 | C5 | C6 | N2 | 3.4° | 145.0° |
| H7 | C5 | C6 | C7 | 175.6° | 34.7° |
| C6 | N2 | C8 | H8 | 180.0° | 180.0° |
| N2 | C6 | C7 | N3 | 0.3° | 0.2° |
| N2 | C6 | C7 | H9 | 179.7° | 179.7° |
| C6 | N2 | C8 | N3 | 0.6° | 0.2° |
| C6 | N2 | C8 | H10 | 179.4° | 180.0° |
| C7 | C6 | N2 | C8 | 0.2° | 0.3° |
| C7 | C6 | N2 | H8 | 179.9° | 179.8° |
| C6 | C7 | N3 | H9 | 180.0° | 180.0° |
| C6 | C7 | N3 | C8 | 0.7° | 0.1° |
| C6 | C7 | N3 | H11 | 179.3° | 180.0° |
| N2 | C8 | N3 | C7 | 0.8° | 0.0° |
| N2 | C8 | N3 | H10 | 180.0° | 179.8° |
| N2 | C8 | N3 | H11 | 179.2° | 179.8° |
| H8 | N2 | C8 | N3 | 179.4° | 179.8° |
| H8 | N2 | C8 | H10 | 0.5° | 0.0° |
| C7 | N3 | C8 | H11 | 180.0° | 179.8° |
| C7 | N3 | C8 | H10 | 179.2° | 179.8° |
| H9 | C7 | N3 | C8 | 179.3° | 179.8° |
| H9 | C7 | N3 | H11 | 0.7° | 0.0° |
| H10 | C8 | N3 | H11 | 0.8° | 0.0° |
| C9 | N4 | H12 | C4 | 180.0° | 180.0° |
| N4 | C9 | C10 | C11 | 118.2° | 120.0° |
| N4 | C9 | C10 | H13 | 122.4° | 120.0° |
| N4 | C9 | C11 | H13 | 121.1° | 120.1° |
| N4 | C9 | C10 | O3 | 13.0° | 0.1° |
| N4 | C9 | C11 | C12 | 51.5° | 65.0° |
| N4 | C9 | C11 | H14 | 69.0° | 55.0° |
| N4 | C9 | C11 | H15 | 172.0° | 175.0° |
| N4 | C9 | C10 | N6 | 167.4° | 180.0° |
| H12 | N4 | C9 | C10 | 85.2° | 25.0° |
| H12 | N4 | C9 | C11 | 32.3° | 95.0° |
| H12 | N4 | C9 | H13 | 152.8° | 145.0° |
| C10 | C9 | C11 | H13 | 119.7° | 120.0° |
| C9 | C10 | O3 | N6 | 179.6° | 179.9° |
| C10 | C9 | C11 | C12 | 170.7° | 175.0° |
| C10 | C9 | C11 | H14 | 50.2° | 65.0° |
| C10 | C9 | C11 | H15 | 68.8° | 55.0° |
| C9 | C10 | N6 | H25 | 2.1° | 0.0° |
| C9 | C10 | N6 | C16 | 177.9° | 180.0° |
| C10 | C9 | N4 | C4 | 94.8° | 155.0° |
| C11 | C9 | C10 | O3 | 105.2° | 120.0° |
| C9 | C11 | C12 | H14 | 120.5° | 120.1° |
| C9 | C11 | C12 | H15 | 120.5° | 120.0° |
| C9 | C11 | H14 | H15 | 118.5° | 120.0° |
| C9 | C11 | C12 | C13 | 163.6° | 180.0° |
| C9 | C11 | C12 | H16 | 76.1° | 59.9° |
| C9 | C11 | C12 | H17 | 43.4° | 60.0° |
| C11 | C9 | N4 | C4 | 147.7° | 85.0° |
| C11 | C9 | C10 | N6 | 74.4° | 60.0° |
| H13 | C9 | C10 | O3 | 135.4° | 120.0° |
| H13 | C9 | C11 | C12 | 69.6° | 55.0° |
| H13 | C9 | C11 | H14 | 169.9° | 175.1° |
| H13 | C9 | C11 | H15 | 50.9° | 64.9° |
| H13 | C9 | N4 | C4 | 27.2° | 35.1° |
| H13 | C9 | C10 | N6 | 45.0° | 60.0° |
| O3 | C10 | N6 | H25 | 178.2° | 180.0° |
| O3 | C10 | N6 | C16 | 1.8° | 0.1° |
| C12 | C11 | H14 | H15 | 118.4° | 119.9° |
| C11 | C12 | C13 | H16 | 120.3° | 120.1° |
| C11 | C12 | C13 | H17 | 120.3° | 120.0° |
| C11 | C12 | H16 | H17 | 119.2° | 119.9° |
| C11 | C12 | C13 | C14 | 158.0° | 180.0° |
| C11 | C12 | C13 | H18 | 37.5° | 60.0° |
| C11 | C12 | C13 | H19 | 81.6° | 60.0° |
| H14 | C11 | C12 | C13 | 43.2° | 59.9° |
| H14 | C11 | C12 | H16 | 163.4° | 180.0° |
| H14 | C11 | C12 | H17 | 77.1° | 60.0° |
| H15 | C11 | C12 | C13 | 75.8° | 60.0° |
| H15 | C11 | C12 | H16 | 44.4° | 60.1° |
| H15 | C11 | C12 | H17 | 163.9° | 180.0° |
| C13 | C12 | H16 | H17 | 119.2° | 120.0° |
| C12 | C13 | C14 | H18 | 120.4° | 120.0° |
| C12 | C13 | C14 | H19 | 120.4° | 120.0° |
| C12 | C13 | H18 | H19 | 118.7° | 119.9° |
| C12 | C13 | C14 | N5 | 102.3° | 180.0° |
| C12 | C13 | C14 | H20 | 136.9° | 60.0° |
| C12 | C13 | C14 | H21 | 18.5° | 60.0° |
| H16 | C12 | C13 | C14 | 81.8° | 59.9° |
| H16 | C12 | C13 | H18 | 157.8° | 179.9° |
| H16 | C12 | C13 | H19 | 38.6° | 60.1° |
| H17 | C12 | C13 | C14 | 37.7° | 60.0° |
| H17 | C12 | C13 | H18 | 82.7° | 60.0° |
| H17 | C12 | C13 | H19 | 158.1° | 180.0° |
| C14 | C13 | H18 | H19 | 118.7° | 120.1° |
| C13 | C14 | N5 | H20 | 120.8° | 120.0° |
| C13 | C14 | N5 | H21 | 120.9° | 120.1° |
| C13 | C14 | H20 | H21 | 117.4° | 120.0° |
| C13 | C14 | N5 | H22 | 180.0° | 180.0° |
| C13 | C14 | N5 | H23 | 60.0° | 60.0° |
| C13 | C14 | N5 | H24 | 60.0° | 59.9° |
| H18 | C13 | C14 | N5 | 18.1° | 60.0° |
| H18 | C13 | C14 | H20 | 102.7° | 179.9° |
| H18 | C13 | C14 | H21 | 139.0° | 60.0° |
| H19 | C13 | C14 | N5 | 137.3° | 60.0° |
| H19 | C13 | C14 | H20 | 16.5° | 60.0° |
| H19 | C13 | C14 | H21 | 101.9° | 180.0° |
| N5 | C14 | H20 | H21 | 117.4° | 120.0° |
| C14 | N5 | H22 | H23 | 120.0° | 120.0° |
| C14 | N5 | H22 | H24 | 120.0° | 120.0° |
| C14 | N5 | H23 | H24 | 120.0° | 119.9° |
| H20 | C14 | N5 | H22 | 59.2° | 60.0° |
| H20 | C14 | N5 | H23 | 179.2° | 180.0° |
| H20 | C14 | N5 | H24 | 60.9° | 60.1° |
| H21 | C14 | N5 | H22 | 59.1° | 60.0° |
| H21 | C14 | N5 | H23 | 60.9° | 60.1° |
| H21 | C14 | N5 | H24 | 179.2° | 180.0° |
| H22 | N5 | H23 | H24 | 120.0° | 120.0° |
| C15 | C16 | N6 | H25 | 125.3° | 115.2° |
| C16 | C15 | O4 | N7 | 173.7° | 179.8° |
| C15 | C16 | N6 | C17 | 120.2° | 119.9° |
| C15 | C16 | N6 | C21 | 123.2° | 120.0° |
| C15 | C16 | C17 | C21 | 124.6° | 120.0° |
| C15 | C16 | C17 | H26 | 177.9° | 10.6° |
| C15 | C16 | C17 | H27 | 63.3° | 130.6° |
| C15 | C16 | C17 | C20 | 57.3° | 109.5° |
| C15 | C16 | C21 | H34 | 180.0° | 60.0° |
| C15 | C16 | C21 | H35 | 60.0° | 180.0° |
| C15 | C16 | C21 | H36 | 60.0° | 60.0° |
| C16 | C15 | N7 | C22 | 177.3° | 179.9° |
| C16 | C15 | N7 | H37 | 2.6° | 0.0° |
| C15 | C16 | N6 | C10 | 54.7° | 64.9° |
| H25 | N6 | C16 | C10 | 180.0° | 180.0° |
| H25 | N6 | C16 | C17 | 5.2° | 4.8° |
| H25 | N6 | C16 | C21 | 111.5° | 124.8° |
| O4 | C15 | C16 | N6 | 132.8° | 174.0° |
| O4 | C15 | C16 | C17 | 109.5° | 66.0° |
| O4 | C15 | C16 | C21 | 11.8° | 54.0° |
| O4 | C15 | N7 | C22 | 3.4° | 0.3° |
| O4 | C15 | N7 | H37 | 176.6° | 179.8° |
| N6 | C16 | C17 | C21 | 118.2° | 120.1° |
| N6 | C16 | C17 | H26 | 64.8° | 130.5° |
| N6 | C16 | C17 | H27 | 54.0° | 109.5° |
| N6 | C16 | C17 | C20 | 174.6° | 10.5° |
| N6 | C16 | C21 | H34 | 60.5° | 60.0° |
| N6 | C16 | C21 | H35 | 179.5° | 60.0° |
| N6 | C16 | C21 | H36 | 59.5° | 180.0° |
| N6 | C16 | C15 | N7 | 40.9° | 5.8° |
| C16 | C17 | H26 | H27 | 118.2° | 120.0° |
| C16 | C17 | H26 | C20 | 123.5° | 120.1° |
| C16 | C17 | H27 | C20 | 123.5° | 120.0° |
| C16 | C17 | C20 | C18 | 103.3° | 179.2° |
| C16 | C17 | C20 | H32 | 136.3° | 59.2° |
| C16 | C17 | C20 | H33 | 17.1° | 60.8° |
| C17 | C16 | C21 | H34 | 56.4° | 179.9° |
| C17 | C16 | C21 | H35 | 63.6° | 60.0° |
| C17 | C16 | C21 | H36 | 176.4° | 60.0° |
| C17 | C16 | N6 | C10 | 174.8° | 175.2° |
| C17 | C16 | C15 | N7 | 76.7° | 114.2° |
| H26 | C17 | H27 | C20 | 118.3° | 120.0° |
| H26 | C17 | C20 | C18 | 136.1° | 60.7° |
| H26 | C17 | C20 | H32 | 15.7° | 179.3° |
| H26 | C17 | C20 | H33 | 103.4° | 59.3° |
| H26 | C17 | C16 | C21 | 53.3° | 109.4° |
| H27 | C17 | C20 | C18 | 17.3° | 59.3° |
| H27 | C17 | C20 | H32 | 103.2° | 60.8° |
| H27 | C17 | C20 | H33 | 137.7° | 179.2° |
| H27 | C17 | C16 | C21 | 172.2° | 10.6° |
| C20 | C18 | H28 | H29 | 119.9° | 119.9° |
| C20 | C18 | H28 | C19 | 120.1° | 120.1° |
| C20 | C18 | H29 | C19 | 120.1° | 120.1° |
| C20 | C18 | C19 | H30 | 2.1° | 161.1° |
| C20 | C18 | C19 | H31 | 113.6° | 41.0° |
| C18 | C20 | C17 | H32 | 120.4° | 120.0° |
| C18 | C20 | C17 | H33 | 120.4° | 120.0° |
| C18 | C20 | H32 | H33 | 118.7° | 119.8° |
| C20 | C18 | C19 | C44 | 124.3° | 78.9° |
| H28 | C18 | H29 | C19 | 120.0° | 120.0° |
| H28 | C18 | C19 | H30 | 122.2° | 41.0° |
| H28 | C18 | C19 | H31 | 6.4° | 79.0° |
| H28 | C18 | C20 | C17 | 58.5° | 105.5° |
| H28 | C18 | C20 | H32 | 61.9° | 14.5° |
| H28 | C18 | C20 | H33 | 178.9° | 134.4° |
| H28 | C18 | C19 | C44 | 115.7° | 161.0° |
| H29 | C18 | C19 | H30 | 117.8° | 78.9° |
| H29 | C18 | C19 | H31 | 126.4° | 161.1° |
| H29 | C18 | C20 | C17 | 61.5° | 14.4° |
| H29 | C18 | C20 | H32 | 178.1° | 134.4° |
| H29 | C18 | C20 | H33 | 59.0° | 105.7° |
| H29 | C18 | C19 | C44 | 4.3° | 41.1° |
| C18 | C19 | H30 | H31 | 113.0° | 120.0° |
| C18 | C19 | H30 | C44 | 134.0° | 120.1° |
| C18 | C19 | H31 | C44 | 134.0° | 120.0° |
| C19 | C18 | C20 | C17 | 178.5° | 134.4° |
| C19 | C18 | C20 | H32 | 58.1° | 105.5° |
| C19 | C18 | C20 | H33 | 61.0° | 14.4° |
| C18 | C19 | C44 | C43 | 2.8° | 175.2° |
| C18 | C19 | C44 | H73 | 119.4° | 64.8° |
| C18 | C19 | C44 | H74 | 125.0° | 55.3° |
| H30 | C19 | H31 | C44 | 113.0° | 119.9° |
| H30 | C19 | C44 | C43 | 119.3° | 55.2° |
| H30 | C19 | C44 | H73 | 118.5° | 175.1° |
| H30 | C19 | C44 | H74 | 2.8° | 64.8° |
| H31 | C19 | C44 | C43 | 124.9° | 64.8° |
| H31 | C19 | C44 | H73 | 2.8° | 55.2° |
| H31 | C19 | C44 | H74 | 112.9° | 175.3° |
| C17 | C20 | H32 | H33 | 118.7° | 120.0° |
| C20 | C17 | C16 | C21 | 67.2° | 130.6° |
| C16 | C21 | H34 | H35 | 120.0° | 120.0° |
| C16 | C21 | H34 | H36 | 120.0° | 120.0° |
| C16 | C21 | H35 | H36 | 120.0° | 120.0° |
| C21 | C16 | N6 | C10 | 68.5° | 55.1° |
| C21 | C16 | C15 | N7 | 162.0° | 125.8° |
| H34 | C21 | H35 | H36 | 120.0° | 120.0° |
| C22 | N7 | H37 | C15 | 180.0° | 180.0° |
| N7 | C22 | C23 | C24 | 119.5° | 120.0° |
| N7 | C22 | C23 | H38 | 121.6° | 120.0° |
| N7 | C22 | C24 | H38 | 119.0° | 120.0° |
| N7 | C22 | C23 | O5 | 126.4° | 42.9° |
| N7 | C22 | C24 | C25 | 140.3° | 69.9° |
| N7 | C22 | C24 | H39 | 19.5° | 170.1° |
| N7 | C22 | C24 | H40 | 98.9° | 50.1° |
| N7 | C22 | C23 | N8 | 50.9° | 137.1° |
| H37 | N7 | C22 | C23 | 129.3° | 20.3° |
| H37 | N7 | C22 | C24 | 10.3° | 140.3° |
| H37 | N7 | C22 | H38 | 108.3° | 99.7° |
| C23 | C22 | C24 | H38 | 120.1° | 120.0° |
| C22 | C23 | O5 | N8 | 177.4° | 180.0° |
| C23 | C22 | C24 | C25 | 98.8° | 50.1° |
| C23 | C22 | C24 | H39 | 140.4° | 69.8° |
| C23 | C22 | C24 | H40 | 22.0° | 170.1° |
| C22 | C23 | N8 | C28 | 179.6° | 179.2° |
| C22 | C23 | N8 | H48 | 0.4° | 0.8° |
| C23 | C22 | N7 | C15 | 50.7° | 159.7° |
| C24 | C22 | C23 | O5 | 114.0° | 163.0° |
| C22 | C24 | C25 | H39 | 120.8° | 119.9° |
| C22 | C24 | C25 | H40 | 120.8° | 120.0° |
| C22 | C24 | H39 | H40 | 117.6° | 120.1° |
| C22 | C24 | C25 | C26 | 152.1° | 179.1° |
| C22 | C24 | C25 | C27 | 34.6° | 61.0° |
| C22 | C24 | C25 | H41 | 88.4° | 59.1° |
| C24 | C22 | N7 | C15 | 169.7° | 39.6° |
| C24 | C22 | C23 | N8 | 68.6° | 17.1° |
| H38 | C22 | C23 | O5 | 4.8° | 77.0° |
| H38 | C22 | C24 | C25 | 21.3° | 170.1° |
| H38 | C22 | C24 | H39 | 99.5° | 50.2° |
| H38 | C22 | C24 | H40 | 142.1° | 69.9° |
| H38 | C22 | N7 | C15 | 71.7° | 80.3° |
| H38 | C22 | C23 | N8 | 172.5° | 103.0° |
| O5 | C23 | N8 | C28 | 2.3° | 0.8° |
| O5 | C23 | N8 | H48 | 177.7° | 179.2° |
| C25 | C24 | H39 | H40 | 117.6° | 120.0° |
| C24 | C25 | C26 | C27 | 121.9° | 119.9° |
| C24 | C25 | C26 | H41 | 119.3° | 120.0° |
| C24 | C25 | C27 | H41 | 122.8° | 120.0° |
| C24 | C25 | C26 | H42 | 180.0° | 59.9° |
| C24 | C25 | C26 | H43 | 60.0° | 180.0° |
| C24 | C25 | C26 | H44 | 60.0° | 60.0° |
| C24 | C25 | C27 | H45 | 180.0° | 55.0° |
| C24 | C25 | C27 | H46 | 60.0° | 174.9° |
| C24 | C25 | C27 | H47 | 60.0° | 65.1° |
| H39 | C24 | C25 | C26 | 87.1° | 59.2° |
| H39 | C24 | C25 | C27 | 155.3° | 179.1° |
| H39 | C24 | C25 | H41 | 32.3° | 60.9° |
| H40 | C24 | C25 | C26 | 31.3° | 60.9° |
| H40 | C24 | C25 | C27 | 86.2° | 59.0° |
| H40 | C24 | C25 | H41 | 150.8° | 179.1° |
| C26 | C25 | C27 | H41 | 118.8° | 120.1° |
| C25 | C26 | H42 | H43 | 120.0° | 120.0° |
| C25 | C26 | H42 | H44 | 120.0° | 119.9° |
| C25 | C26 | H43 | H44 | 120.0° | 120.0° |
| C26 | C25 | C27 | H45 | 61.6° | 174.9° |
| C26 | C25 | C27 | H46 | 58.4° | 65.2° |
| C26 | C25 | C27 | H47 | 178.4° | 54.8° |
| C27 | C25 | C26 | H42 | 58.1° | 60.0° |
| C27 | C25 | C26 | H43 | 178.2° | 60.1° |
| C27 | C25 | C26 | H44 | 61.9° | 179.9° |
| C25 | C27 | H45 | H46 | 120.0° | 119.9° |
| C25 | C27 | H45 | H47 | 120.0° | 120.1° |
| C25 | C27 | H46 | H47 | 120.0° | 120.0° |
| H41 | C25 | C26 | H42 | 60.7° | 179.9° |
| H41 | C25 | C26 | H43 | 59.3° | 60.0° |
| H41 | C25 | C26 | H44 | 179.3° | 60.0° |
| H41 | C25 | C27 | H45 | 57.2° | 65.0° |
| H41 | C25 | C27 | H46 | 177.2° | 54.9° |
| H41 | C25 | C27 | H47 | 62.8° | 174.9° |
| H42 | C26 | H43 | H44 | 120.0° | 120.0° |
| H45 | C27 | H46 | H47 | 120.0° | 120.0° |
| C28 | N8 | H48 | C23 | 180.0° | 180.0° |
| N8 | C28 | C29 | C30 | 129.5° | 119.5° |
| N8 | C28 | C29 | H49 | 117.2° | 119.5° |
| N8 | C28 | C30 | H49 | 116.8° | 120.9° |
| N8 | C28 | C29 | O6 | 147.3° | 49.9° |
| N8 | C28 | C30 | C31 | 57.7° | 65.0° |
| N8 | C28 | C30 | H50 | 62.8° | 55.1° |
| N8 | C28 | C30 | H51 | 178.3° | 175.0° |
| N8 | C28 | C29 | N11 | 34.7° | 130.2° |
| H48 | N8 | C28 | C29 | 129.0° | 78.9° |
| H48 | N8 | C28 | C30 | 3.4° | 40.6° |
| H48 | N8 | C28 | H49 | 113.1° | 161.6° |
| C29 | C28 | C30 | H49 | 114.5° | 121.0° |
| C28 | C29 | O6 | N11 | 178.2° | 179.9° |
| C29 | C28 | C30 | C31 | 173.6° | 176.8° |
| C29 | C28 | C30 | H50 | 65.9° | 63.1° |
| C29 | C28 | C30 | H51 | 53.0° | 56.9° |
| C28 | C29 | N11 | C34 | 177.2° | 176.7° |
| C28 | C29 | N11 | H56 | 2.8° | 3.3° |
| C29 | C28 | N8 | C23 | 51.0° | 101.1° |
| C30 | C28 | C29 | O6 | 83.3° | 169.4° |
| C28 | C30 | C31 | H50 | 120.5° | 120.1° |
| C28 | C30 | C31 | H51 | 120.5° | 120.0° |
| C28 | C30 | H50 | H51 | 118.4° | 119.9° |
| C28 | C30 | C31 | N9 | 119.6° | 95.0° |
| C28 | C30 | C31 | C32 | 62.7° | 85.2° |
| C30 | C28 | N8 | C23 | 176.6° | 139.4° |
| C30 | C28 | C29 | N11 | 94.8° | 10.7° |
| H49 | C28 | C29 | O6 | 30.1° | 69.6° |
| H49 | C28 | C30 | C31 | 59.1° | 55.9° |
| H49 | C28 | C30 | H50 | 179.7° | 175.9° |
| H49 | C28 | C30 | H51 | 61.4° | 64.1° |
| H49 | C28 | N8 | C23 | 66.9° | 18.5° |
| H49 | C28 | C29 | N11 | 151.8° | 110.3° |
| O6 | C29 | N11 | C34 | 0.8° | 3.2° |
| O6 | C29 | N11 | H56 | 179.2° | 176.8° |
| C31 | C30 | H50 | H51 | 118.4° | 120.0° |
| C30 | C31 | N9 | C32 | 178.0° | 179.8° |
| C30 | C31 | N9 | C33 | 179.2° | 180.0° |
| C30 | C31 | N9 | H52 | 0.8° | 0.0° |
| C30 | C31 | C32 | N10 | 179.8° | 180.0° |
| C30 | C31 | C32 | H53 | 0.2° | 0.1° |
| H50 | C30 | C31 | N9 | 119.8° | 25.1° |
| H50 | C30 | C31 | C32 | 57.9° | 154.7° |
| H51 | C30 | C31 | N9 | 0.9° | 145.0° |
| H51 | C30 | C31 | C32 | 176.8° | 34.7° |
| C31 | N9 | C33 | H52 | 180.0° | 179.9° |
| N9 | C31 | C32 | N10 | 1.8° | 0.2° |
| N9 | C31 | C32 | H53 | 178.3° | 179.7° |
| C31 | N9 | C33 | N10 | 0.1° | 0.2° |
| C31 | N9 | C33 | H54 | 179.9° | 180.0° |
| C32 | C31 | N9 | C33 | 1.2° | 0.2° |
| C32 | C31 | N9 | H52 | 178.8° | 179.8° |
| C31 | C32 | N10 | H53 | 180.0° | 179.9° |
| C31 | C32 | N10 | C33 | 1.8° | 0.1° |
| C31 | C32 | N10 | H55 | 178.2° | 180.0° |
| N9 | C33 | N10 | C32 | 1.1° | 0.0° |
| N9 | C33 | N10 | H54 | 180.0° | 179.8° |
| N9 | C33 | N10 | H55 | 178.9° | 179.8° |
| H52 | N9 | C33 | N10 | 179.9° | 179.9° |
| H52 | N9 | C33 | H54 | 0.1° | 0.1° |
| C32 | N10 | C33 | H55 | 180.0° | 179.8° |
| C32 | N10 | C33 | H54 | 178.9° | 179.8° |
| H53 | C32 | N10 | C33 | 178.3° | 179.8° |
| H53 | C32 | N10 | H55 | 1.7° | 0.0° |
| H54 | C33 | N10 | H55 | 1.1° | 0.0° |
| C34 | N11 | H56 | C29 | 180.0° | 179.9° |
| N11 | C34 | C35 | C36 | 126.3° | 119.8° |
| N11 | C34 | C35 | H57 | 117.8° | 120.8° |
| N11 | C34 | C36 | H57 | 117.7° | 120.0° |
| N11 | C34 | C35 | O7 | 134.8° | 32.9° |
| N11 | C34 | C36 | C37 | 150.6° | 63.3° |
| N11 | C34 | C36 | H58 | 30.9° | 176.7° |
| N11 | C34 | C36 | H59 | 89.7° | 56.7° |
| N11 | C34 | C35 | N13 | 44.1° | 147.0° |
| H56 | N11 | C34 | C35 | 100.1° | 82.7° |
| H56 | N11 | C34 | C36 | 23.7° | 37.1° |
| H56 | N11 | C34 | H57 | 141.1° | 156.7° |
| C35 | C34 | C36 | H57 | 117.3° | 119.7° |
| C34 | C35 | O7 | N13 | 178.8° | 179.9° |
| C35 | C34 | C36 | C37 | 84.5° | 57.0° |
| C35 | C34 | C36 | H58 | 155.8° | 63.0° |
| C35 | C34 | C36 | H59 | 35.2° | 177.0° |
| C34 | C35 | N13 | H68 | 1.8° | 50.3° |
| C34 | C35 | N13 | C41 | 178.2° | 129.8° |
| C35 | C34 | N11 | C29 | 79.9° | 97.3° |
| C36 | C34 | C35 | O7 | 98.9° | 86.8° |
| C34 | C36 | C37 | H58 | 119.7° | 120.0° |
| C34 | C36 | C37 | H59 | 119.7° | 120.0° |
| C34 | C36 | H58 | H59 | 120.8° | 120.0° |
| C34 | C36 | C37 | C38 | 131.2° | 142.0° |
| C34 | C36 | C37 | H60 | 10.7° | 98.0° |
| C34 | C36 | C37 | H61 | 108.4° | 22.1° |
| C36 | C34 | N11 | C29 | 156.3° | 143.0° |
| C36 | C34 | C35 | N13 | 82.2° | 93.3° |
| H57 | C34 | C35 | O7 | 17.0° | 153.7° |
| H57 | C34 | C36 | C37 | 32.9° | 176.7° |
| H57 | C34 | C36 | H58 | 86.8° | 56.7° |
| H57 | C34 | C36 | H59 | 152.6° | 63.3° |
| H57 | C34 | N11 | C29 | 38.9° | 23.4° |
| H57 | C34 | C35 | N13 | 161.8° | 26.2° |
| O7 | C35 | N13 | H68 | 177.0° | 129.8° |
| O7 | C35 | N13 | C41 | 3.0° | 50.1° |
| C37 | C36 | H58 | H59 | 120.8° | 120.0° |
| C36 | C37 | C38 | H60 | 120.5° | 120.0° |
| C36 | C37 | C38 | H61 | 120.5° | 119.9° |
| C36 | C37 | H60 | H61 | 118.6° | 120.1° |
| C36 | C37 | C38 | C39 | 104.7° | 175.1° |
| C36 | C37 | C38 | H62 | 134.7° | 54.9° |
| C36 | C37 | C38 | H63 | 15.8° | 64.8° |
| H58 | C36 | C37 | C38 | 109.2° | 22.0° |
| H58 | C36 | C37 | H60 | 130.4° | 142.0° |
| H58 | C36 | C37 | H61 | 11.3° | 97.9° |
| H59 | C36 | C37 | C38 | 11.4° | 98.0° |
| H59 | C36 | C37 | H60 | 109.0° | 22.0° |
| H59 | C36 | C37 | H61 | 131.9° | 142.1° |
| C38 | C37 | H60 | H61 | 118.6° | 120.1° |
| C37 | C38 | C39 | H62 | 120.6° | 120.1° |
| C37 | C38 | C39 | H63 | 120.6° | 120.1° |
| C37 | C38 | H62 | H63 | 118.3° | 119.8° |
| C37 | C38 | C39 | N12 | 44.7° | 175.4° |
| C37 | C38 | C39 | H64 | 164.3° | 55.4° |
| C37 | C38 | C39 | H65 | 74.9° | 64.7° |
| H60 | C37 | C38 | C39 | 15.7° | 65.0° |
| H60 | C37 | C38 | H62 | 104.8° | 174.9° |
| H60 | C37 | C38 | H63 | 136.3° | 55.1° |
| H61 | C37 | C38 | C39 | 134.8° | 55.1° |
| H61 | C37 | C38 | H62 | 14.3° | 65.0° |
| H61 | C37 | C38 | H63 | 104.6° | 175.2° |
| C39 | C38 | H62 | H63 | 118.3° | 119.8° |
| C38 | C39 | N12 | H64 | 119.6° | 120.0° |
| C38 | C39 | N12 | H65 | 119.7° | 120.0° |
| C38 | C39 | H64 | H65 | 121.0° | 120.1° |
| C38 | C39 | N12 | H66 | 29.8° | 59.1° |
| C38 | C39 | N12 | H67 | 84.7° | 179.1° |
| C38 | C39 | N12 | C61 | 152.6° | 60.9° |
| H62 | C38 | C39 | N12 | 75.9° | 64.5° |
| H62 | C38 | C39 | H64 | 43.8° | 175.6° |
| H62 | C38 | C39 | H65 | 164.5° | 55.5° |
| H63 | C38 | C39 | N12 | 165.3° | 55.3° |
| H63 | C38 | C39 | H64 | 75.1° | 64.7° |
| H63 | C38 | C39 | H65 | 45.6° | 175.2° |
| N12 | C39 | H64 | H65 | 121.0° | 120.0° |
| C39 | N12 | H66 | H67 | 110.5° | 120.0° |
| C39 | N12 | H66 | C61 | 139.0° | 119.9° |
| C39 | N12 | H67 | C61 | 139.0° | 120.0° |
| C39 | N12 | C61 | C60 | 7.2° | 97.1° |
| C39 | N12 | C61 | O13 | 176.4° | 83.0° |
| H64 | C39 | N12 | H66 | 149.5° | 60.9° |
| H64 | C39 | N12 | H67 | 35.0° | 59.1° |
| H64 | C39 | N12 | C61 | 87.8° | 179.1° |
| H65 | C39 | N12 | H66 | 89.8° | 179.0° |
| H65 | C39 | N12 | H67 | 155.7° | 60.9° |
| H65 | C39 | N12 | C61 | 32.9° | 59.1° |
| H66 | N12 | H67 | C61 | 110.5° | 120.0° |
| H66 | N12 | C61 | C60 | 129.9° | 143.0° |
| H66 | N12 | C61 | O13 | 53.7° | 37.0° |
| H67 | N12 | C61 | C60 | 115.6° | 22.9° |
| H67 | N12 | C61 | O13 | 60.8° | 157.0° |
| C40 | C41 | N13 | H68 | 126.4° | 59.6° |
| C41 | C40 | O8 | N14 | 179.8° | 179.9° |
| C40 | C41 | N13 | C42 | 115.8° | 119.9° |
| C40 | C41 | N13 | C46 | 123.5° | 119.3° |
| C40 | C41 | C42 | C46 | 124.8° | 119.3° |
| C40 | C41 | C42 | H69 | 68.1° | 115.7° |
| C40 | C41 | C42 | H70 | 50.7° | 4.3° |
| C40 | C41 | C42 | C45 | 171.3° | 124.3° |
| C40 | C41 | C46 | H77 | 180.0° | 60.0° |
| C40 | C41 | C46 | H78 | 60.0° | 180.0° |
| C40 | C41 | C46 | H79 | 60.0° | 60.0° |
| C41 | C40 | N14 | C47 | 178.0° | 172.3° |
| C41 | C40 | N14 | H80 | 2.0° | 7.7° |
| C40 | C41 | N13 | C35 | 53.5° | 120.4° |
| H68 | N13 | C41 | C35 | 180.0° | 179.9° |
| H68 | N13 | C41 | C42 | 10.7° | 60.4° |
| H68 | N13 | C41 | C46 | 110.0° | 178.9° |
| O8 | C40 | C41 | N13 | 140.0° | 148.0° |
| O8 | C40 | C41 | C42 | 102.7° | 91.6° |
| O8 | C40 | C41 | C46 | 19.8° | 28.0° |
| O8 | C40 | N14 | C47 | 1.9° | 7.8° |
| O8 | C40 | N14 | H80 | 178.2° | 172.3° |
| N13 | C41 | C42 | C46 | 119.8° | 121.2° |
| N13 | C41 | C42 | H69 | 47.2° | 3.8° |
| N13 | C41 | C42 | H70 | 166.1° | 123.8° |
| N13 | C41 | C42 | C45 | 73.3° | 116.2° |
| N13 | C41 | C46 | H77 | 61.1° | 59.2° |
| N13 | C41 | C46 | H78 | 178.9° | 60.8° |
| N13 | C41 | C46 | H79 | 58.9° | 179.2° |
| N13 | C41 | C40 | N14 | 40.2° | 32.1° |
| C41 | C42 | H69 | H70 | 118.3° | 120.0° |
| C41 | C42 | H69 | C45 | 123.5° | 120.1° |
| C41 | C42 | H70 | C45 | 123.5° | 120.1° |
| C41 | C42 | C45 | C43 | 166.0° | 176.5° |
| C41 | C42 | C45 | H75 | 73.5° | 56.5° |
| C41 | C42 | C45 | H76 | 45.6° | 63.5° |
| C42 | C41 | C46 | H77 | 59.2° | 179.6° |
| C42 | C41 | C46 | H78 | 60.8° | 60.4° |
| C42 | C41 | C46 | H79 | 179.2° | 59.6° |
| C42 | C41 | N13 | C35 | 169.3° | 119.7° |
| C42 | C41 | C40 | N14 | 77.1° | 88.4° |
| H69 | C42 | H70 | C45 | 118.3° | 119.9° |
| H69 | C42 | C45 | C43 | 73.4° | 63.5° |
| H69 | C42 | C45 | H75 | 47.1° | 176.6° |
| H69 | C42 | C45 | H76 | 166.1° | 56.5° |
| H69 | C42 | C41 | C46 | 167.1° | 125.0° |
| H70 | C42 | C45 | C43 | 45.5° | 56.4° |
| H70 | C42 | C45 | H75 | 166.0° | 63.5° |
| H70 | C42 | C45 | H76 | 75.0° | 176.4° |
| H70 | C42 | C41 | C46 | 74.1° | 115.0° |
| C45 | C43 | H71 | H72 | 120.1° | 119.9° |
| C45 | C43 | H71 | C44 | 119.8° | 120.0° |
| C45 | C43 | H72 | C44 | 119.9° | 120.0° |
| C45 | C43 | C44 | H73 | 148.5° | 41.9° |
| C45 | C43 | C44 | H74 | 32.9° | 78.1° |
| C43 | C45 | C42 | H75 | 120.5° | 119.9° |
| C43 | C45 | C42 | H76 | 120.5° | 120.0° |
| C43 | C45 | H75 | H76 | 118.6° | 120.0° |
| C45 | C43 | C44 | C19 | 89.3° | 161.9° |
| H71 | C43 | H72 | C44 | 120.1° | 120.1° |
| H71 | C43 | C44 | H73 | 91.5° | 161.9° |
| H71 | C43 | C44 | H74 | 152.8° | 41.9° |
| H71 | C43 | C45 | C42 | 70.2° | 67.8° |
| H71 | C43 | C45 | H75 | 50.3° | 52.2° |
| H71 | C43 | C45 | H76 | 169.4° | 172.2° |
| H71 | C43 | C44 | C19 | 30.6° | 78.1° |
| H72 | C43 | C44 | H73 | 28.5° | 78.0° |
| H72 | C43 | C44 | H74 | 87.1° | 161.9° |
| H72 | C43 | C45 | C42 | 49.8° | 52.2° |
| H72 | C43 | C45 | H75 | 170.3° | 172.1° |
| H72 | C43 | C45 | H76 | 70.6° | 67.9° |
| H72 | C43 | C44 | C19 | 150.7° | 41.9° |
| C43 | C44 | H73 | H74 | 112.8° | 120.0° |
| C43 | C44 | H73 | C19 | 134.4° | 119.9° |
| C43 | C44 | H74 | C19 | 134.4° | 119.9° |
| C44 | C43 | C45 | C42 | 169.8° | 172.2° |
| C44 | C43 | C45 | H75 | 69.7° | 67.8° |
| C44 | C43 | C45 | H76 | 49.4° | 52.2° |
| H73 | C44 | H74 | C19 | 112.8° | 120.0° |
| C42 | C45 | H75 | H76 | 118.6° | 120.0° |
| C45 | C42 | C41 | C46 | 46.5° | 5.0° |
| C41 | C46 | H77 | H78 | 120.0° | 120.0° |
| C41 | C46 | H77 | H79 | 120.0° | 120.0° |
| C41 | C46 | H78 | H79 | 120.0° | 120.0° |
| C46 | C41 | N13 | C35 | 70.0° | 1.0° |
| C46 | C41 | C40 | N14 | 160.4° | 152.1° |
| H77 | C46 | H78 | H79 | 120.0° | 120.0° |
| C47 | N14 | H80 | C40 | 180.0° | 180.0° |
| N14 | C47 | C48 | C49 | 124.6° | 120.1° |
| N14 | C47 | C48 | H81 | 119.8° | 120.2° |
| N14 | C47 | C49 | H81 | 118.0° | 119.8° |
| N14 | C47 | C48 | O9 | 146.1° | 82.6° |
| N14 | C47 | C49 | C50 | 102.6° | 178.3° |
| N14 | C47 | C49 | H82 | 17.8° | 58.4° |
| N14 | C47 | C49 | H83 | 136.9° | 61.7° |
| N14 | C47 | C48 | N15 | 37.3° | 97.4° |
| H80 | N14 | C47 | C48 | 104.0° | 40.5° |
| H80 | N14 | C47 | C49 | 18.0° | 160.6° |
| H80 | N14 | C47 | H81 | 135.5° | 79.7° |
| C48 | C47 | C49 | H81 | 117.1° | 119.8° |
| C47 | C48 | O9 | N15 | 176.7° | 180.0° |
| C48 | C47 | C49 | C50 | 132.4° | 61.2° |
| C48 | C47 | C49 | H82 | 107.2° | 178.8° |
| C48 | C47 | C49 | H83 | 11.9° | 58.8° |
| C47 | C48 | N15 | C53 | 177.3° | 0.9° |
| C47 | C48 | N15 | H91 | 2.7° | 179.1° |
| C48 | C47 | N14 | C40 | 76.0° | 139.6° |
| C49 | C47 | C48 | O9 | 89.3° | 37.5° |
| C47 | C49 | C50 | H82 | 120.4° | 120.0° |
| C47 | C49 | C50 | H83 | 120.5° | 120.0° |
| C47 | C49 | H82 | H83 | 118.6° | 120.1° |
| C47 | C49 | C50 | C51 | 178.2° | 84.0° |
| C47 | C49 | C50 | C52 | 61.5° | 156.0° |
| C47 | C49 | C50 | H84 | 60.8° | 36.0° |
| C49 | C47 | N14 | C40 | 162.0° | 19.5° |
| C49 | C47 | C48 | N15 | 87.3° | 142.5° |
| H81 | C47 | C48 | O9 | 26.4° | 157.3° |
| H81 | C47 | C49 | C50 | 15.3° | 58.6° |
| H81 | C47 | C49 | H82 | 135.8° | 61.4° |
| H81 | C47 | C49 | H83 | 105.1° | 178.5° |
| H81 | C47 | N14 | C40 | 44.5° | 100.3° |
| H81 | C47 | C48 | N15 | 157.1° | 22.8° |
| O9 | C48 | N15 | C53 | 0.8° | 179.0° |
| O9 | C48 | N15 | H91 | 179.2° | 1.0° |
| C50 | C49 | H82 | H83 | 118.6° | 120.0° |
| C49 | C50 | C51 | C52 | 120.5° | 120.0° |
| C49 | C50 | C51 | H84 | 120.9° | 120.0° |
| C49 | C50 | C52 | H84 | 122.2° | 120.0° |
| C49 | C50 | C51 | H85 | 180.0° | 169.8° |
| C49 | C50 | C51 | H86 | 60.0° | 49.8° |
| C49 | C50 | C51 | H87 | 60.0° | 70.2° |
| C49 | C50 | C52 | H88 | 180.0° | 60.0° |
| C49 | C50 | C52 | H89 | 60.0° | 180.0° |
| C49 | C50 | C52 | H90 | 60.0° | 60.0° |
| H82 | C49 | C50 | C51 | 61.3° | 36.0° |
| H82 | C49 | C50 | C52 | 178.1° | 84.1° |
| H82 | C49 | C50 | H84 | 59.6° | 155.9° |
| H83 | C49 | C50 | C51 | 57.8° | 156.0° |
| H83 | C49 | C50 | C52 | 59.0° | 35.9° |
| H83 | C49 | C50 | H84 | 178.7° | 84.1° |
| C51 | C50 | C52 | H84 | 118.5° | 120.0° |
| C50 | C51 | H85 | H86 | 120.0° | 120.0° |
| C50 | C51 | H85 | H87 | 120.0° | 120.0° |
| C50 | C51 | H86 | H87 | 120.0° | 120.0° |
| C51 | C50 | C52 | H88 | 60.6° | 180.0° |
| C51 | C50 | C52 | H89 | 59.4° | 60.0° |
| C51 | C50 | C52 | H90 | 179.4° | 60.0° |
| C52 | C50 | C51 | H85 | 59.5° | 70.2° |
| C52 | C50 | C51 | H86 | 179.5° | 169.8° |
| C52 | C50 | C51 | H87 | 60.5° | 49.8° |
| C50 | C52 | H88 | H89 | 120.0° | 120.0° |
| C50 | C52 | H88 | H90 | 120.0° | 120.0° |
| C50 | C52 | H89 | H90 | 120.0° | 120.0° |
| H84 | C50 | C51 | H85 | 59.0° | 49.8° |
| H84 | C50 | C51 | H86 | 61.0° | 70.2° |
| H84 | C50 | C51 | H87 | 179.1° | 169.8° |
| H84 | C50 | C52 | H88 | 57.9° | 60.0° |
| H84 | C50 | C52 | H89 | 177.8° | 60.0° |
| H84 | C50 | C52 | H90 | 62.2° | 180.0° |
| H85 | C51 | H86 | H87 | 120.0° | 120.0° |
| H88 | C52 | H89 | H90 | 120.0° | 120.0° |
| C53 | N15 | H91 | C48 | 180.0° | 180.0° |
| N15 | C53 | C54 | C55 | 131.6° | 120.1° |
| N15 | C53 | C54 | H92 | 115.0° | 120.1° |
| N15 | C53 | C55 | H92 | 114.8° | 119.9° |
| N15 | C53 | C54 | O10 | 149.9° | 11.7° |
| N15 | C53 | C55 | C56 | 77.7° | 59.8° |
| N15 | C53 | C55 | H93 | 161.6° | 60.2° |
| N15 | C53 | C55 | H94 | 43.0° | 179.8° |
| N15 | C53 | C54 | N17 | 26.6° | 168.3° |
| H91 | N15 | C53 | C54 | 100.4° | 115.7° |
| H91 | N15 | C53 | C55 | 29.3° | 124.3° |
| H91 | N15 | C53 | H92 | 143.8° | 4.4° |
| C54 | C53 | C55 | H92 | 114.5° | 119.9° |
| C53 | C54 | O10 | N17 | 176.7° | 180.0° |
| C54 | C53 | C55 | C56 | 52.9° | 180.0° |
| C54 | C53 | C55 | H93 | 67.8° | 60.0° |
| C54 | C53 | C55 | H94 | 173.6° | 60.0° |
| C53 | C54 | N17 | C58 | 177.4° | 1.2° |
| C53 | C54 | N17 | H99 | 2.6° | 178.8° |
| C54 | C53 | N15 | C48 | 79.6° | 64.3° |
| C55 | C53 | C54 | O10 | 78.4° | 108.3° |
| C53 | C55 | C56 | H93 | 120.7° | 120.0° |
| C53 | C55 | C56 | H94 | 120.7° | 120.0° |
| C53 | C55 | H93 | H94 | 117.8° | 120.0° |
| C53 | C55 | C56 | C57 | 168.4° | 179.3° |
| C53 | C55 | C56 | H95 | 71.5° | 60.6° |
| C53 | C55 | C56 | H96 | 48.4° | 59.3° |
| C55 | C53 | N15 | C48 | 150.7° | 55.7° |
| C55 | C53 | C54 | N17 | 105.0° | 71.6° |
| H92 | C53 | C54 | O10 | 34.9° | 131.8° |
| H92 | C53 | C55 | C56 | 167.4° | 60.1° |
| H92 | C53 | C55 | H93 | 46.7° | 179.9° |
| H92 | C53 | C55 | H94 | 71.9° | 59.9° |
| H92 | C53 | N15 | C48 | 36.2° | 175.6° |
| H92 | C53 | C54 | N17 | 141.7° | 48.2° |
| O10 | C54 | N17 | C58 | 6.1° | 178.8° |
| O10 | C54 | N17 | H99 | 174.0° | 1.2° |
| C56 | C55 | H93 | H94 | 117.7° | 120.0° |
| C55 | C56 | C57 | H95 | 120.1° | 120.0° |
| C55 | C56 | C57 | H96 | 120.1° | 120.0° |
| C55 | C56 | H95 | H96 | 119.8° | 120.0° |
| C55 | C56 | C57 | O11 | 156.9° | 2.0° |
| C55 | C56 | C57 | N16 | 25.7° | 178.1° |
| H93 | C55 | C56 | C57 | 47.7° | 59.3° |
| H93 | C55 | C56 | H95 | 167.8° | 179.3° |
| H93 | C55 | C56 | H96 | 72.4° | 60.7° |
| H94 | C55 | C56 | C57 | 70.9° | 60.7° |
| H94 | C55 | C56 | H95 | 49.2° | 59.4° |
| H94 | C55 | C56 | H96 | 169.1° | 179.3° |
| C57 | C56 | H95 | H96 | 119.8° | 120.0° |
| C56 | C57 | O11 | N16 | 177.3° | 180.0° |
| C56 | C57 | N16 | H97 | 177.2° | 0.0° |
| C56 | C57 | N16 | H98 | 2.8° | 179.9° |
| H95 | C56 | C57 | O11 | 83.1° | 118.0° |
| H95 | C56 | C57 | N16 | 94.3° | 61.9° |
| H96 | C56 | C57 | O11 | 36.8° | 122.0° |
| H96 | C56 | C57 | N16 | 145.8° | 58.1° |
| O11 | C57 | N16 | H97 | 0.0° | 180.0° |
| O11 | C57 | N16 | H98 | 180.0° | 0.0° |
| C57 | N16 | H97 | H98 | 180.0° | 179.9° |
| C58 | N17 | H99 | C54 | 180.0° | 180.0° |
| N17 | C58 | C59 | C60 | 120.3° | 120.0° |
| N17 | C58 | C59 | H100 | 122.5° | 120.0° |
| N17 | C58 | C60 | H100 | 115.7° | 120.1° |
| N17 | C58 | C59 | O12 | 173.8° | 20.0° |
| N17 | C58 | C60 | C61 | 57.7° | 137.7° |
| N17 | C58 | C60 | H101 | 62.6° | 17.7° |
| N17 | C58 | C60 | H102 | 178.1° | 102.3° |
| N17 | C58 | C59 | N18 | 1.7° | 160.0° |
| H99 | N17 | C58 | C59 | 87.1° | 63.2° |
| H99 | N17 | C58 | C60 | 34.6° | 56.7° |
| H99 | N17 | C58 | H100 | 149.8° | 176.8° |
| C59 | C58 | C60 | H100 | 118.3° | 120.0° |
| C58 | C59 | O12 | N18 | 175.1° | 180.0° |
| C59 | C58 | C60 | C61 | 176.3° | 102.3° |
| C59 | C58 | C60 | H101 | 63.3° | 137.7° |
| C59 | C58 | C60 | H102 | 56.0° | 17.7° |
| C58 | C59 | N18 | C62 | 169.6° | 180.0° |
| C58 | C59 | N18 | H103 | 10.4° | 0.0° |
| C59 | C58 | N17 | C54 | 92.9° | 116.8° |
| C60 | C58 | C59 | O12 | 65.9° | 100.1° |
| C58 | C60 | C61 | H101 | 120.3° | 120.0° |
| C58 | C60 | C61 | H102 | 120.3° | 120.0° |
| C58 | C60 | H101 | H102 | 119.0° | 119.9° |
| C58 | C60 | C61 | O13 | 27.7° | 9.9° |
| C58 | C60 | C61 | N12 | 156.3° | 170.1° |
| C60 | C58 | N17 | C54 | 145.4° | 123.3° |
| C60 | C58 | C59 | N18 | 118.6° | 80.0° |
| H100 | C58 | C59 | O12 | 51.2° | 140.0° |
| H100 | C58 | C60 | C61 | 58.0° | 17.7° |
| H100 | C58 | C60 | H101 | 178.4° | 102.4° |
| H100 | C58 | C60 | H102 | 62.3° | 137.7° |
| H100 | C58 | N17 | C54 | 30.2° | 3.2° |
| H100 | C58 | C59 | N18 | 124.2° | 40.0° |
| O12 | C59 | N18 | C62 | 15.0° | 0.0° |
| O12 | C59 | N18 | H103 | 165.0° | 180.0° |
| C61 | C60 | H101 | H102 | 119.0° | 119.9° |
| C60 | C61 | O13 | N12 | 176.6° | 180.0° |
| H101 | C60 | C61 | O13 | 148.1° | 110.2° |
| H101 | C60 | C61 | N12 | 35.9° | 69.8° |
| H102 | C60 | C61 | O13 | 92.6° | 129.9° |
| H102 | C60 | C61 | N12 | 83.4° | 50.1° |
| C62 | N18 | H103 | C59 | 180.0° | 180.0° |
| N18 | C62 | C63 | C64 | 119.5° | 120.0° |
| N18 | C62 | C63 | H104 | 120.0° | 120.0° |
| N18 | C62 | C64 | H104 | 114.3° | 120.0° |
| N18 | C62 | C63 | O14 | 167.3° | 0.1° |
| N18 | C62 | C64 | O15 | 143.7° | 65.0° |
| N18 | C62 | C64 | H105 | 96.0° | 175.1° |
| N18 | C62 | C64 | H106 | 23.5° | 55.0° |
| N18 | C62 | C63 | N19 | 9.5° | 180.0° |
| H103 | N18 | C62 | C63 | 73.9° | 24.9° |
| H103 | N18 | C62 | C64 | 53.2° | 95.0° |
| H103 | N18 | C62 | H104 | 166.7° | 145.0° |
| C63 | C62 | C64 | H104 | 120.5° | 120.0° |
| C62 | C63 | O14 | N19 | 176.4° | 179.9° |
| C63 | C62 | C64 | O15 | 18.6° | 55.0° |
| C63 | C62 | C64 | H105 | 138.8° | 64.9° |
| C63 | C62 | C64 | H106 | 101.7° | 175.0° |
| C62 | C63 | N19 | H108 | 176.5° | 0.1° |
| C62 | C63 | N19 | H109 | 3.5° | 180.0° |
| C63 | C62 | N18 | C59 | 106.1° | 155.0° |
| C64 | C62 | C63 | O14 | 73.2° | 120.1° |
| C62 | C64 | O15 | H105 | 120.3° | 120.0° |
| C62 | C64 | O15 | H106 | 120.3° | 120.0° |
| C62 | C64 | H105 | H106 | 119.2° | 120.1° |
| C62 | C64 | O15 | H107 | 6.2° | 179.9° |
| C64 | C62 | N18 | C59 | 126.8° | 85.0° |
| C64 | C62 | C63 | N19 | 110.1° | 60.0° |
| H104 | C62 | C63 | O14 | 47.3° | 119.9° |
| H104 | C62 | C64 | O15 | 101.9° | 175.0° |
| H104 | C62 | C64 | H105 | 18.3° | 55.1° |
| H104 | C62 | C64 | H106 | 137.8° | 65.0° |
| H104 | C62 | N18 | C59 | 13.3° | 35.0° |
| H104 | C62 | C63 | N19 | 129.5° | 60.0° |
| O14 | C63 | N19 | H108 | 0.0° | 180.0° |
| O14 | C63 | N19 | H109 | 180.0° | 0.1° |
| O15 | C64 | H105 | H106 | 119.2° | 120.0° |
| H105 | C64 | O15 | H107 | 114.0° | 60.1° |
| H106 | C64 | O15 | H107 | 126.5° | 60.0° |
| H108 | N19 | H109 | C63 | 180.0° | 179.8° |
