PRD_001166
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | C6 | sing | 1.47Å | 1.44Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.21Å | |
| C8 | S1 | sing | 1.81Å | 1.80Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | C9 | sing | 1.47Å | 1.45Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.46Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.46Å | 1.41Å | Aromatic |
| C13 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | C18 | doub | 1.37Å | 1.35Å | Aromatic |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| N6 | C20 | sing | 1.47Å | 1.45Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | O6 | doub | 1.21Å | 1.24Å | |
| C23 | O7 | sing | 1.34Å | 1.23Å | |
| O7 | H28 | sing | 0.97Å | 0.95Å | |
| N7 | C24 | sing | 1.46Å | 1.47Å | |
| N7 | H29 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | O8 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | N8 | sing | 1.47Å | 1.46Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| N8 | C29 | sing | 1.37Å | 1.33Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| C29 | N9 | sing | 1.33Å | 1.33Å | |
| C29 | N10 | doub | 1.33Å | 1.32Å | |
| N9 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| N10 | H41 | sing | 0.97Å | 1.00Å | |
| N11 | C30 | sing | 1.47Å | 1.46Å | |
| N11 | H42 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | O9 | doub | 1.21Å | 1.23Å | |
| N12 | C32 | sing | 1.46Å | 1.46Å | |
| N12 | H45 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.50Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | O10 | doub | 1.21Å | 1.23Å | |
| C34 | S2 | sing | 1.81Å | 1.80Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C34 | H48 | sing | 1.09Å | 1.10Å | |
| N13 | C35 | sing | 1.46Å | 1.46Å | |
| N13 | H49 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.52Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | O11 | doub | 1.21Å | 1.22Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H51 | sing | 1.09Å | 1.10Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.51Å | 1.52Å | |
| C38 | H53 | sing | 1.09Å | 1.10Å | |
| C38 | H54 | sing | 1.09Å | 1.10Å | |
| C39 | O12 | doub | 1.21Å | 1.25Å | |
| C39 | O13 | sing | 1.34Å | 1.25Å | |
| O13 | H55 | sing | 0.97Å | 0.95Å | |
| N14 | C40 | sing | 1.46Å | 1.46Å | |
| N14 | H56 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.50Å | 1.53Å | |
| C40 | C42 | sing | 1.53Å | 1.54Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C41 | O14 | doub | 1.21Å | 1.23Å | |
| C42 | C43 | sing | 1.51Å | 1.51Å | |
| C42 | H58 | sing | 1.09Å | 1.10Å | |
| C42 | H59 | sing | 1.09Å | 1.10Å | |
| C43 | O15 | doub | 1.21Å | 1.23Å | |
| C43 | N15 | sing | 1.35Å | 1.33Å | |
| N15 | H60 | sing | 0.97Å | 1.00Å | |
| N15 | H61 | sing | 0.97Å | 1.00Å | |
| N16 | C44 | sing | 1.47Å | 1.47Å | |
| N16 | H62 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.53Å | |
| C44 | H63 | sing | 1.09Å | 1.10Å | |
| C45 | O16 | doub | 1.21Å | 1.23Å | |
| C46 | C47 | sing | 1.53Å | 1.52Å | |
| C46 | H64 | sing | 1.09Å | 1.10Å | |
| C46 | H65 | sing | 1.09Å | 1.10Å | |
| C47 | C48 | sing | 1.53Å | 1.52Å | |
| C47 | H66 | sing | 1.09Å | 1.10Å | |
| C47 | H67 | sing | 1.09Å | 1.10Å | |
| C48 | N17 | sing | 1.47Å | 1.47Å | |
| C48 | H68 | sing | 1.09Å | 1.10Å | |
| C48 | H69 | sing | 1.09Å | 1.10Å | |
| N17 | C49 | sing | 1.37Å | 1.34Å | |
| N17 | H70 | sing | 0.97Å | 1.00Å | |
| C49 | N18 | sing | 1.33Å | 1.33Å | |
| C49 | N19 | doub | 1.33Å | 1.33Å | |
| N18 | H71 | sing | 0.97Å | 1.00Å | |
| N18 | H72 | sing | 0.97Å | 1.00Å | |
| N19 | H73 | sing | 0.97Å | 1.00Å | |
| N19 | H74 | sing | 0.97Å | 1.00Å | |
| N20 | C50 | sing | 1.47Å | 1.47Å | |
| N20 | H75 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.54Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | H76 | sing | 1.09Å | 1.10Å | |
| C51 | O17 | doub | 1.21Å | 1.23Å | |
| C52 | C53 | sing | 1.53Å | 1.52Å | |
| C52 | H77 | sing | 1.09Å | 1.10Å | |
| C52 | H78 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.52Å | |
| C53 | H79 | sing | 1.09Å | 1.10Å | |
| C53 | H80 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.52Å | |
| C54 | H81 | sing | 1.09Å | 1.10Å | |
| C54 | H82 | sing | 1.09Å | 1.10Å | |
| C55 | N21 | sing | 1.47Å | 1.49Å | |
| C55 | H83 | sing | 1.09Å | 1.10Å | |
| C55 | H84 | sing | 1.09Å | 1.10Å | |
| N21 | H85 | sing | 1.01Å | 1.00Å | |
| N21 | H86 | sing | 1.01Å | 1.00Å | |
| N21 | H87 | sing | 1.01Å | 1.00Å | |
| N22 | C56 | sing | 1.46Å | 1.48Å | |
| N22 | H88 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.51Å | 1.53Å | |
| C56 | C58 | sing | 1.53Å | 1.53Å | |
| C56 | H89 | sing | 1.09Å | 1.10Å | |
| C57 | O18 | doub | 1.21Å | 1.23Å | |
| C58 | S3 | sing | 1.82Å | 1.81Å | |
| C58 | H90 | sing | 1.09Å | 1.10Å | |
| C58 | H91 | sing | 1.09Å | 1.10Å | |
| N23 | C59 | sing | 1.46Å | 1.48Å | |
| N23 | H92 | sing | 0.97Å | 1.00Å | |
| C59 | C60 | sing | 1.51Å | 1.53Å | |
| C59 | C61 | sing | 1.53Å | 1.54Å | |
| C59 | H93 | sing | 1.09Å | 1.10Å | |
| C60 | O19 | doub | 1.21Å | 1.23Å | |
| C61 | C62 | sing | 1.51Å | 1.52Å | |
| C61 | H94 | sing | 1.09Å | 1.10Å | |
| C61 | H95 | sing | 1.09Å | 1.10Å | |
| C62 | O20 | doub | 1.21Å | 1.23Å | |
| C62 | N24 | sing | 1.35Å | 1.32Å | |
| N24 | H96 | sing | 0.97Å | 1.00Å | |
| N24 | H97 | sing | 0.97Å | 1.00Å | |
| N25 | H98 | sing | 0.97Å | 1.00Å | |
| N25 | H99 | sing | 0.97Å | 1.00Å | |
| C63 | C64 | doub | 1.38Å | 1.39Å | Aromatic |
| C63 | C68 | sing | 1.38Å | 1.41Å | Aromatic |
| C63 | C69 | sing | 1.50Å | 1.42Å | |
| C64 | C65 | sing | 1.39Å | 1.40Å | Aromatic |
| C65 | C66 | doub | 1.38Å | 1.40Å | Aromatic |
| C65 | C70 | sing | 1.51Å | 1.40Å | |
| C66 | C67 | sing | 1.38Å | 1.40Å | Aromatic |
| C67 | C68 | doub | 1.39Å | 1.41Å | Aromatic |
| C67 | C71 | sing | 1.50Å | 1.42Å | |
| C64 | H100 | sing | 1.08Å | 1.08Å | |
| C66 | H101 | sing | 1.08Å | 1.08Å | |
| C68 | H102 | sing | 1.08Å | 1.08Å | |
| C69 | H103 | sing | 1.09Å | 1.10Å | |
| C69 | H104 | sing | 1.09Å | 1.10Å | |
| C70 | H105 | sing | 1.09Å | 1.10Å | |
| C70 | H106 | sing | 1.09Å | 1.10Å | |
| C71 | H107 | sing | 1.09Å | 1.10Å | |
| C71 | H108 | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.35Å | 1.31Å | |
| C7 | N4 | sing | 1.35Å | 1.32Å | |
| C10 | N6 | sing | 1.35Å | 1.32Å | |
| C21 | N7 | sing | 1.35Å | 1.33Å | |
| C25 | N11 | sing | 1.35Å | 1.33Å | |
| C31 | N12 | sing | 1.35Å | 1.33Å | |
| C33 | N13 | sing | 1.35Å | 1.33Å | |
| C36 | N14 | sing | 1.35Å | 1.33Å | |
| C41 | N16 | sing | 1.35Å | 1.33Å | |
| C45 | N20 | sing | 1.35Å | 1.33Å | |
| C51 | N22 | sing | 1.35Å | 1.33Å | |
| C57 | N23 | sing | 1.35Å | 1.33Å | |
| C60 | N25 | sing | 1.35Å | 1.33Å | |
| S1 | C70 | sing | 1.81Å | 1.82Å | |
| S2 | C71 | sing | 1.82Å | 1.84Å | |
| S3 | C69 | sing | 1.82Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 110.3° | 109.4° |
| N1 | C1 | C3 | 112.3° | 109.5° |
| N1 | C1 | H3 | 108.6° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 109.2° | 109.5° |
| C2 | C1 | H3 | 108.3° | 109.5° |
| C1 | C2 | O1 | 121.2° | 120.0° |
| C1 | C2 | N3 | 115.3° | 120.0° |
| C3 | C1 | H3 | 108.0° | 109.5° |
| C1 | C3 | C4 | 114.3° | 109.4° |
| C1 | C3 | H4 | 108.3° | 109.5° |
| C1 | C3 | H5 | 108.3° | 109.5° |
| O1 | C2 | N3 | 123.5° | 120.0° |
| C4 | C3 | H4 | 108.3° | 109.5° |
| C4 | C3 | H5 | 108.2° | 109.5° |
| C3 | C4 | C5 | 112.1° | 109.5° |
| C3 | C4 | H6 | 108.8° | 109.5° |
| C3 | C4 | H7 | 108.8° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 108.8° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C4 | C5 | O2 | 120.7° | 120.0° |
| C4 | C5 | N2 | 116.6° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| O2 | C5 | N2 | 122.6° | 120.0° |
| C5 | N2 | H8 | 120.0° | 120.0° |
| C5 | N2 | H9 | 120.0° | 120.0° |
| H8 | N2 | H9 | 120.0° | 120.0° |
| C6 | N3 | H10 | 119.2° | 120.0° |
| N3 | C6 | C7 | 105.2° | 109.5° |
| N3 | C6 | C8 | 109.2° | 109.5° |
| N3 | C6 | H11 | 110.8° | 109.5° |
| C6 | N3 | C2 | 121.7° | 120.0° |
| H10 | N3 | C2 | 119.2° | 120.0° |
| C7 | C6 | C8 | 112.0° | 109.4° |
| C7 | C6 | H11 | 109.9° | 109.5° |
| C6 | C7 | O3 | 121.5° | 119.9° |
| C6 | C7 | N4 | 114.7° | 120.0° |
| C8 | C6 | H11 | 109.6° | 109.5° |
| C6 | C8 | S1 | 114.9° | 109.5° |
| C6 | C8 | H12 | 108.1° | 109.5° |
| C6 | C8 | H13 | 108.1° | 109.5° |
| O3 | C7 | N4 | 123.8° | 120.0° |
| S1 | C8 | H12 | 108.1° | 109.5° |
| S1 | C8 | H13 | 108.1° | 109.4° |
| C8 | S1 | C70 | 101.8° | 103.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| C9 | N4 | H14 | 117.7° | 119.9° |
| N4 | C9 | C10 | 116.1° | 109.6° |
| N4 | C9 | C11 | 108.2° | 109.4° |
| N4 | C9 | H15 | 109.5° | 109.4° |
| C9 | N4 | C7 | 124.6° | 120.1° |
| H14 | N4 | C7 | 117.7° | 120.0° |
| C10 | C9 | C11 | 105.3° | 109.4° |
| C10 | C9 | H15 | 108.9° | 109.5° |
| C9 | C10 | O4 | 120.2° | 120.0° |
| C9 | C10 | N6 | 115.9° | 119.9° |
| C11 | C9 | H15 | 108.6° | 109.4° |
| C9 | C11 | C12 | 114.6° | 109.5° |
| C9 | C11 | H16 | 108.2° | 109.4° |
| C9 | C11 | H17 | 108.2° | 109.5° |
| O4 | C10 | N6 | 123.9° | 120.0° |
| C12 | C11 | H16 | 108.2° | 109.5° |
| C12 | C11 | H17 | 108.2° | 109.5° |
| C11 | C12 | C13 | 127.9° | 126.5° |
| C11 | C12 | C14 | 125.8° | 126.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| C13 | C12 | C14 | 106.3° | 107.0° |
| C12 | C13 | N5 | 110.1° | 109.9° |
| C12 | C13 | H18 | 124.9° | 125.1° |
| C12 | C14 | C15 | 107.2° | 106.1° |
| C12 | C14 | C16 | 133.9° | 134.0° |
| N5 | C13 | H18 | 125.0° | 125.0° |
| C13 | N5 | C15 | 108.7° | 109.9° |
| C13 | N5 | H19 | 125.6° | 125.1° |
| C15 | C14 | C16 | 119.0° | 119.9° |
| C14 | C15 | N5 | 107.7° | 107.1° |
| C14 | C15 | C17 | 121.9° | 119.4° |
| C14 | C16 | C18 | 118.9° | 119.8° |
| C14 | C16 | H20 | 120.5° | 120.1° |
| C15 | N5 | H19 | 125.6° | 125.1° |
| N5 | C15 | C17 | 130.4° | 133.5° |
| C15 | C17 | C19 | 117.1° | 119.7° |
| C15 | C17 | H21 | 121.5° | 120.1° |
| C18 | C16 | H20 | 120.6° | 120.1° |
| C16 | C18 | C19 | 121.3° | 120.5° |
| C16 | C18 | H22 | 119.3° | 119.7° |
| C19 | C17 | H21 | 121.5° | 120.2° |
| C17 | C19 | C18 | 121.9° | 120.7° |
| C17 | C19 | H23 | 119.1° | 119.6° |
| C19 | C18 | H22 | 119.4° | 119.7° |
| C18 | C19 | H23 | 119.1° | 119.7° |
| C20 | N6 | H24 | 118.9° | 120.5° |
| N6 | C20 | C21 | 112.2° | 109.6° |
| N6 | C20 | C22 | 107.2° | 109.5° |
| N6 | C20 | H25 | 109.4° | 109.5° |
| C20 | N6 | C10 | 122.3° | 119.2° |
| H24 | N6 | C10 | 118.9° | 120.3° |
| C21 | C20 | C22 | 111.2° | 109.4° |
| C21 | C20 | H25 | 108.4° | 109.4° |
| C20 | C21 | O5 | 120.6° | 120.2° |
| C20 | C21 | N7 | 116.1° | 119.6° |
| C22 | C20 | H25 | 108.4° | 109.4° |
| C20 | C22 | C23 | 113.9° | 109.4° |
| C20 | C22 | H26 | 108.4° | 109.4° |
| C20 | C22 | H27 | 108.4° | 109.5° |
| O5 | C21 | N7 | 123.3° | 120.3° |
| C23 | C22 | H26 | 108.4° | 109.5° |
| C23 | C22 | H27 | 108.4° | 109.5° |
| C22 | C23 | O6 | 121.3° | 120.0° |
| C22 | C23 | O7 | 115.1° | 120.0° |
| H26 | C22 | H27 | 109.4° | 109.5° |
| O6 | C23 | O7 | 123.5° | 120.0° |
| C23 | O7 | H28 | 109.5° | 116.9° |
| C24 | N7 | H29 | 119.1° | 119.7° |
| N7 | C24 | C25 | 113.1° | 109.7° |
| N7 | C24 | C26 | 110.6° | 109.4° |
| N7 | C24 | H30 | 108.5° | 109.5° |
| C24 | N7 | C21 | 121.8° | 120.6° |
| H29 | N7 | C21 | 119.1° | 119.8° |
| C25 | C24 | C26 | 109.2° | 109.4° |
| C25 | C24 | H30 | 107.7° | 109.4° |
| C24 | C25 | O8 | 119.9° | 120.0° |
| C24 | C25 | N11 | 116.9° | 119.9° |
| C26 | C24 | H30 | 107.7° | 109.4° |
| C24 | C26 | C27 | 114.5° | 109.4° |
| C24 | C26 | H31 | 108.2° | 109.5° |
| C24 | C26 | H32 | 108.2° | 109.4° |
| O8 | C25 | N11 | 123.1° | 120.1° |
| C27 | C26 | H31 | 108.2° | 109.5° |
| C27 | C26 | H32 | 108.2° | 109.5° |
| C26 | C27 | C28 | 111.9° | 109.5° |
| C26 | C27 | H33 | 108.9° | 109.5° |
| C26 | C27 | H34 | 108.9° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| C28 | C27 | H33 | 108.9° | 109.4° |
| C28 | C27 | H34 | 108.9° | 109.4° |
| C27 | C28 | N8 | 111.8° | 109.5° |
| C27 | C28 | H35 | 108.9° | 109.4° |
| C27 | C28 | H36 | 108.9° | 109.5° |
| H33 | C27 | H34 | 109.4° | 109.4° |
| N8 | C28 | H35 | 108.9° | 109.5° |
| N8 | C28 | H36 | 108.9° | 109.5° |
| C28 | N8 | C29 | 124.4° | 120.0° |
| C28 | N8 | H37 | 117.8° | 120.0° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| C29 | N8 | H37 | 117.8° | 120.0° |
| N8 | C29 | N9 | 120.4° | 120.0° |
| N8 | C29 | N10 | 119.7° | 120.0° |
| N9 | C29 | N10 | 119.9° | 120.0° |
| C29 | N9 | H38 | 120.0° | 120.1° |
| C29 | N9 | H39 | 120.0° | 120.0° |
| C29 | N10 | H40 | 120.0° | 120.0° |
| C29 | N10 | H41 | 120.0° | 120.0° |
| H38 | N9 | H39 | 120.0° | 119.9° |
| H40 | N10 | H41 | 120.0° | 120.1° |
| C30 | N11 | H42 | 119.0° | 119.7° |
| N11 | C30 | C31 | 113.0° | 109.1° |
| N11 | C30 | H43 | 108.6° | 109.5° |
| N11 | C30 | H44 | 108.6° | 109.5° |
| C30 | N11 | C25 | 121.9° | 120.5° |
| H42 | N11 | C25 | 119.0° | 119.8° |
| C31 | C30 | H43 | 108.6° | 109.5° |
| C31 | C30 | H44 | 108.6° | 109.5° |
| C30 | C31 | O9 | 120.9° | 119.2° |
| C30 | C31 | N12 | 115.7° | 121.6° |
| H43 | C30 | H44 | 109.5° | 109.6° |
| O9 | C31 | N12 | 123.4° | 119.2° |
| C32 | N12 | H45 | 118.9° | 120.3° |
| N12 | C32 | C33 | 112.9° | 111.3° |
| N12 | C32 | C34 | 109.6° | 109.2° |
| N12 | C32 | H46 | 108.5° | 109.0° |
| C32 | N12 | C31 | 122.2° | 119.3° |
| H45 | N12 | C31 | 118.9° | 120.4° |
| C33 | C32 | C34 | 110.5° | 109.4° |
| C33 | C32 | H46 | 107.6° | 109.0° |
| C32 | C33 | O10 | 121.0° | 120.1° |
| C32 | C33 | N13 | 116.0° | 119.7° |
| C34 | C32 | H46 | 107.7° | 109.0° |
| C32 | C34 | S2 | 113.8° | 109.5° |
| C32 | C34 | H47 | 108.4° | 109.5° |
| C32 | C34 | H48 | 108.4° | 109.5° |
| O10 | C33 | N13 | 122.9° | 120.2° |
| S2 | C34 | H47 | 108.4° | 109.5° |
| S2 | C34 | H48 | 108.4° | 109.4° |
| C34 | S2 | C71 | 100.3° | 102.9° |
| H47 | C34 | H48 | 109.5° | 109.4° |
| C35 | N13 | H49 | 118.5° | 118.9° |
| N13 | C35 | C36 | 111.6° | 109.1° |
| N13 | C35 | C37 | 110.4° | 109.5° |
| N13 | C35 | H50 | 109.9° | 109.6° |
| C35 | N13 | C33 | 122.9° | 122.1° |
| H49 | N13 | C33 | 118.6° | 119.0° |
| C36 | C35 | C37 | 106.9° | 109.5° |
| C36 | C35 | H50 | 109.1° | 109.6° |
| C35 | C36 | O11 | 120.0° | 119.5° |
| C35 | C36 | N14 | 117.0° | 120.9° |
| C37 | C35 | H50 | 108.9° | 109.6° |
| C35 | C37 | C38 | 116.2° | 109.5° |
| C35 | C37 | H51 | 107.8° | 109.5° |
| C35 | C37 | H52 | 107.8° | 109.5° |
| O11 | C36 | N14 | 123.0° | 119.6° |
| C38 | C37 | H51 | 107.7° | 109.5° |
| C38 | C37 | H52 | 107.8° | 109.5° |
| C37 | C38 | C39 | 113.9° | 109.4° |
| C37 | C38 | H53 | 108.4° | 109.5° |
| C37 | C38 | H54 | 108.3° | 109.5° |
| H51 | C37 | H52 | 109.5° | 109.5° |
| C39 | C38 | H53 | 108.4° | 109.5° |
| C39 | C38 | H54 | 108.4° | 109.5° |
| C38 | C39 | O12 | 119.3° | 120.0° |
| C38 | C39 | O13 | 118.6° | 120.0° |
| H53 | C38 | H54 | 109.5° | 109.5° |
| O12 | C39 | O13 | 122.2° | 120.0° |
| C39 | O13 | H55 | 109.5° | 117.0° |
| C40 | N14 | H56 | 118.9° | 120.3° |
| N14 | C40 | C41 | 113.4° | 109.7° |
| N14 | C40 | C42 | 108.9° | 109.5° |
| N14 | C40 | H57 | 108.3° | 109.5° |
| C40 | N14 | C36 | 122.3° | 119.4° |
| H56 | N14 | C36 | 118.9° | 120.3° |
| C41 | C40 | C42 | 111.0° | 109.4° |
| C41 | C40 | H57 | 107.5° | 109.4° |
| C40 | C41 | O14 | 121.0° | 119.9° |
| C40 | C41 | N16 | 115.9° | 120.3° |
| C42 | C40 | H57 | 107.4° | 109.4° |
| C40 | C42 | C43 | 113.0° | 109.5° |
| C40 | C42 | H58 | 108.6° | 109.4° |
| C40 | C42 | H59 | 108.6° | 109.4° |
| O14 | C41 | N16 | 123.1° | 119.8° |
| C43 | C42 | H58 | 108.6° | 109.5° |
| C43 | C42 | H59 | 108.6° | 109.4° |
| C42 | C43 | O15 | 121.1° | 120.0° |
| C42 | C43 | N15 | 116.3° | 120.0° |
| H58 | C42 | H59 | 109.5° | 109.5° |
| O15 | C43 | N15 | 122.5° | 120.0° |
| C43 | N15 | H60 | 120.0° | 120.0° |
| C43 | N15 | H61 | 120.0° | 120.0° |
| H60 | N15 | H61 | 120.0° | 120.0° |
| C44 | N16 | H62 | 118.6° | 120.1° |
| N16 | C44 | C45 | 110.9° | 109.7° |
| N16 | C44 | C46 | 110.7° | 109.4° |
| N16 | C44 | H63 | 109.6° | 109.4° |
| C44 | N16 | C41 | 122.8° | 119.8° |
| H62 | N16 | C41 | 118.6° | 120.1° |
| C45 | C44 | C46 | 107.8° | 109.4° |
| C45 | C44 | H63 | 108.9° | 109.4° |
| C44 | C45 | O16 | 120.8° | 119.9° |
| C44 | C45 | N20 | 115.8° | 120.1° |
| C46 | C44 | H63 | 108.8° | 109.4° |
| C44 | C46 | C47 | 115.5° | 109.5° |
| C44 | C46 | H64 | 107.9° | 109.4° |
| C44 | C46 | H65 | 107.9° | 109.5° |
| O16 | C45 | N20 | 123.3° | 120.0° |
| C47 | C46 | H64 | 107.9° | 109.5° |
| C47 | C46 | H65 | 107.9° | 109.5° |
| C46 | C47 | C48 | 112.9° | 109.5° |
| C46 | C47 | H66 | 108.6° | 109.5° |
| C46 | C47 | H67 | 108.6° | 109.5° |
| H64 | C46 | H65 | 109.5° | 109.5° |
| C48 | C47 | H66 | 108.6° | 109.4° |
| C48 | C47 | H67 | 108.6° | 109.5° |
| C47 | C48 | N17 | 113.5° | 109.5° |
| C47 | C48 | H68 | 108.4° | 109.5° |
| C47 | C48 | H69 | 108.4° | 109.5° |
| H66 | C47 | H67 | 109.5° | 109.5° |
| N17 | C48 | H68 | 108.4° | 109.5° |
| N17 | C48 | H69 | 108.5° | 109.5° |
| C48 | N17 | C49 | 126.0° | 120.0° |
| C48 | N17 | H70 | 117.0° | 120.0° |
| H68 | C48 | H69 | 109.5° | 109.4° |
| C49 | N17 | H70 | 117.0° | 120.0° |
| N17 | C49 | N18 | 121.8° | 120.1° |
| N17 | C49 | N19 | 119.1° | 119.9° |
| N18 | C49 | N19 | 119.1° | 120.0° |
| C49 | N18 | H71 | 120.0° | 120.0° |
| C49 | N18 | H72 | 120.0° | 120.0° |
| C49 | N19 | H73 | 120.0° | 120.0° |
| C49 | N19 | H74 | 120.0° | 120.0° |
| H71 | N18 | H72 | 120.0° | 120.0° |
| H73 | N19 | H74 | 120.0° | 120.0° |
| C50 | N20 | H75 | 118.7° | 120.0° |
| N20 | C50 | C51 | 112.8° | 109.5° |
| N20 | C50 | C52 | 110.2° | 109.4° |
| N20 | C50 | H76 | 108.8° | 109.5° |
| C50 | N20 | C45 | 122.6° | 119.9° |
| H75 | N20 | C45 | 118.7° | 120.1° |
| C51 | C50 | C52 | 109.0° | 109.4° |
| C51 | C50 | H76 | 107.9° | 109.5° |
| C50 | C51 | O17 | 120.7° | 120.0° |
| C50 | C51 | N22 | 115.7° | 120.0° |
| C52 | C50 | H76 | 108.0° | 109.5° |
| C50 | C52 | C53 | 115.1° | 109.5° |
| C50 | C52 | H77 | 108.0° | 109.5° |
| C50 | C52 | H78 | 108.0° | 109.5° |
| O17 | C51 | N22 | 123.5° | 120.0° |
| C53 | C52 | H77 | 108.0° | 109.4° |
| C53 | C52 | H78 | 108.1° | 109.4° |
| C52 | C53 | C54 | 110.2° | 109.5° |
| C52 | C53 | H79 | 109.3° | 109.5° |
| C52 | C53 | H80 | 109.3° | 109.5° |
| H77 | C52 | H78 | 109.5° | 109.5° |
| C54 | C53 | H79 | 109.3° | 109.5° |
| C54 | C53 | H80 | 109.3° | 109.5° |
| C53 | C54 | C55 | 112.3° | 109.5° |
| C53 | C54 | H81 | 108.7° | 109.5° |
| C53 | C54 | H82 | 108.8° | 109.5° |
| H79 | C53 | H80 | 109.5° | 109.5° |
| C55 | C54 | H81 | 108.8° | 109.4° |
| C55 | C54 | H82 | 108.7° | 109.5° |
| C54 | C55 | N21 | 111.3° | 109.5° |
| C54 | C55 | H83 | 109.0° | 109.5° |
| C54 | C55 | H84 | 109.0° | 109.5° |
| H81 | C54 | H82 | 109.5° | 109.5° |
| N21 | C55 | H83 | 109.0° | 109.5° |
| N21 | C55 | H84 | 109.0° | 109.5° |
| C55 | N21 | H85 | 109.5° | 109.5° |
| C55 | N21 | H86 | 109.5° | 109.5° |
| C55 | N21 | H87 | 109.4° | 109.5° |
| H83 | C55 | H84 | 109.4° | 109.4° |
| H85 | N21 | H86 | 109.5° | 109.4° |
| H85 | N21 | H87 | 109.5° | 109.5° |
| H86 | N21 | H87 | 109.5° | 109.5° |
| C56 | N22 | H88 | 117.7° | 119.9° |
| N22 | C56 | C57 | 111.2° | 109.5° |
| N22 | C56 | C58 | 112.5° | 109.5° |
| N22 | C56 | H89 | 108.0° | 109.5° |
| C56 | N22 | C51 | 124.6° | 120.1° |
| H88 | N22 | C51 | 117.7° | 119.9° |
| C57 | C56 | C58 | 110.1° | 109.5° |
| C57 | C56 | H89 | 107.4° | 109.5° |
| C56 | C57 | O18 | 121.1° | 120.0° |
| C56 | C57 | N23 | 114.2° | 120.0° |
| C58 | C56 | H89 | 107.3° | 109.4° |
| C56 | C58 | S3 | 116.5° | 109.4° |
| C56 | C58 | H90 | 107.7° | 109.5° |
| C56 | C58 | H91 | 107.7° | 109.5° |
| O18 | C57 | N23 | 124.8° | 120.0° |
| S3 | C58 | H90 | 107.7° | 109.5° |
| S3 | C58 | H91 | 107.7° | 109.5° |
| C58 | S3 | C69 | 110.7° | 103.0° |
| H90 | C58 | H91 | 109.5° | 109.5° |
| C59 | N23 | H92 | 116.6° | 120.1° |
| N23 | C59 | C60 | 110.3° | 109.5° |
| N23 | C59 | C61 | 114.1° | 109.5° |
| N23 | C59 | H93 | 107.5° | 109.5° |
| C59 | N23 | C57 | 126.7° | 120.0° |
| H92 | N23 | C57 | 116.6° | 120.0° |
| C60 | C59 | C61 | 110.9° | 109.4° |
| C60 | C59 | H93 | 106.9° | 109.5° |
| C59 | C60 | O19 | 120.3° | 119.9° |
| C59 | C60 | N25 | 116.9° | 120.0° |
| C61 | C59 | H93 | 106.8° | 109.4° |
| C59 | C61 | C62 | 112.6° | 109.4° |
| C59 | C61 | H94 | 108.7° | 109.5° |
| C59 | C61 | H95 | 108.7° | 109.5° |
| O19 | C60 | N25 | 122.8° | 120.0° |
| C62 | C61 | H94 | 108.7° | 109.4° |
| C62 | C61 | H95 | 108.7° | 109.5° |
| C61 | C62 | O20 | 120.9° | 120.0° |
| C61 | C62 | N24 | 116.5° | 120.0° |
| H94 | C61 | H95 | 109.5° | 109.5° |
| O20 | C62 | N24 | 122.5° | 120.0° |
| C62 | N24 | H96 | 120.0° | 120.0° |
| C62 | N24 | H97 | 120.0° | 120.0° |
| H96 | N24 | H97 | 120.0° | 120.0° |
| H98 | N25 | H99 | 120.0° | 119.9° |
| H98 | N25 | C60 | 120.0° | 120.0° |
| H99 | N25 | C60 | 120.0° | 120.0° |
| C64 | C63 | C68 | 118.4° | 119.9° |
| C64 | C63 | C69 | 117.9° | 120.0° |
| C63 | C64 | C65 | 121.3° | 120.0° |
| C63 | C64 | H100 | 119.3° | 120.0° |
| C68 | C63 | C69 | 123.6° | 120.1° |
| C63 | C68 | C67 | 120.9° | 120.1° |
| C63 | C68 | H102 | 119.5° | 120.0° |
| C63 | C69 | H103 | 108.8° | 109.5° |
| C63 | C69 | H104 | 108.8° | 109.4° |
| C63 | C69 | S3 | 112.0° | 109.8° |
| C64 | C65 | C66 | 119.7° | 119.9° |
| C64 | C65 | C70 | 118.6° | 119.8° |
| C65 | C64 | H100 | 119.4° | 120.0° |
| C66 | C65 | C70 | 121.7° | 120.3° |
| C65 | C66 | C67 | 120.5° | 120.2° |
| C65 | C66 | H101 | 119.7° | 119.9° |
| C65 | C70 | H105 | 108.5° | 109.5° |
| C65 | C70 | H106 | 108.5° | 109.4° |
| C65 | C70 | S1 | 113.4° | 109.8° |
| C66 | C67 | C68 | 119.1° | 119.8° |
| C66 | C67 | C71 | 119.2° | 120.0° |
| C67 | C66 | H101 | 119.8° | 119.8° |
| C68 | C67 | C71 | 121.7° | 120.2° |
| C67 | C68 | H102 | 119.5° | 120.0° |
| C67 | C71 | H107 | 108.1° | 109.4° |
| C67 | C71 | H108 | 108.1° | 109.4° |
| C67 | C71 | S2 | 114.9° | 110.1° |
| H103 | C69 | H104 | 109.5° | 109.3° |
| H103 | C69 | S3 | 108.8° | 109.4° |
| H104 | C69 | S3 | 108.8° | 109.4° |
| H105 | C70 | H106 | 109.5° | 109.3° |
| H105 | C70 | S1 | 108.5° | 109.4° |
| H106 | C70 | S1 | 108.5° | 109.4° |
| H107 | C71 | H108 | 109.5° | 109.2° |
| H107 | C71 | S2 | 108.1° | 109.4° |
| H108 | C71 | S2 | 108.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 123.9° | 120.0° |
| N1 | C1 | C2 | H3 | 118.7° | 120.0° |
| N1 | C1 | C3 | H3 | 119.7° | 120.1° |
| N1 | C1 | C2 | O1 | 28.7° | 20.3° |
| N1 | C1 | C3 | C4 | 46.0° | 62.4° |
| N1 | C1 | C3 | H4 | 166.7° | 57.6° |
| N1 | C1 | C3 | H5 | 74.7° | 177.6° |
| N1 | C1 | C2 | N3 | 151.6° | 159.8° |
| H1 | N1 | C1 | C2 | 180.0° | 64.0° |
| H1 | N1 | C1 | C3 | 57.9° | 176.0° |
| H1 | N1 | C1 | H3 | 61.5° | 56.0° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 177.9° | 59.9° |
| H2 | N1 | C1 | H3 | 58.5° | 180.0° |
| C2 | C1 | C3 | H3 | 117.6° | 120.0° |
| C1 | C2 | O1 | N3 | 179.7° | 179.9° |
| C2 | C1 | C3 | C4 | 76.7° | 177.7° |
| C2 | C1 | C3 | H4 | 44.0° | 62.4° |
| C2 | C1 | C3 | H5 | 162.6° | 57.7° |
| C1 | C2 | N3 | C6 | 178.2° | 173.9° |
| C1 | C2 | N3 | H10 | 1.8° | 6.0° |
| C3 | C1 | C2 | O1 | 95.2° | 99.7° |
| C1 | C3 | C4 | H4 | 120.7° | 120.0° |
| C1 | C3 | C4 | H5 | 120.7° | 120.0° |
| C1 | C3 | H4 | H5 | 117.8° | 120.0° |
| C1 | C3 | C4 | C5 | 93.8° | 180.0° |
| C1 | C3 | C4 | H6 | 26.6° | 60.0° |
| C1 | C3 | C4 | H7 | 145.8° | 60.0° |
| C3 | C1 | C2 | N3 | 84.5° | 80.3° |
| H3 | C1 | C2 | O1 | 147.4° | 140.3° |
| H3 | C1 | C3 | C4 | 165.7° | 57.7° |
| H3 | C1 | C3 | H4 | 73.6° | 177.6° |
| H3 | C1 | C3 | H5 | 45.0° | 62.3° |
| H3 | C1 | C2 | N3 | 32.9° | 39.8° |
| O1 | C2 | N3 | C6 | 1.5° | 6.2° |
| O1 | C2 | N3 | H10 | 178.6° | 173.9° |
| C4 | C3 | H4 | H5 | 117.8° | 120.0° |
| C3 | C4 | C5 | H6 | 120.4° | 120.0° |
| C3 | C4 | C5 | H7 | 120.4° | 120.0° |
| C3 | C4 | H6 | H7 | 118.8° | 120.0° |
| C3 | C4 | C5 | O2 | 70.8° | 0.0° |
| C3 | C4 | C5 | N2 | 108.9° | 180.0° |
| H4 | C3 | C4 | C5 | 145.5° | 60.0° |
| H4 | C3 | C4 | H6 | 94.1° | 180.0° |
| H4 | C3 | C4 | H7 | 25.1° | 60.0° |
| H5 | C3 | C4 | C5 | 26.9° | 60.0° |
| H5 | C3 | C4 | H6 | 147.3° | 60.0° |
| H5 | C3 | C4 | H7 | 93.5° | NaN° |
| C5 | C4 | H6 | H7 | 118.8° | 120.0° |
| C4 | C5 | O2 | N2 | 179.7° | 180.0° |
| C4 | C5 | N2 | H8 | 179.8° | 0.0° |
| C4 | C5 | N2 | H9 | 0.3° | 180.0° |
| H6 | C4 | C5 | O2 | 49.6° | 120.0° |
| H6 | C4 | C5 | N2 | 130.7° | 60.0° |
| H7 | C4 | C5 | O2 | 168.8° | 120.0° |
| H7 | C4 | C5 | N2 | 11.4° | 60.0° |
| O2 | C5 | N2 | H8 | 0.0° | 180.0° |
| O2 | C5 | N2 | H9 | 180.0° | 0.0° |
| C5 | N2 | H8 | H9 | 180.0° | 180.0° |
| C6 | N3 | H10 | C2 | 180.0° | 179.9° |
| N3 | C6 | C7 | C8 | 118.5° | 120.0° |
| N3 | C6 | C7 | H11 | 119.4° | 120.0° |
| N3 | C6 | C8 | H11 | 121.6° | 120.1° |
| N3 | C6 | C7 | O3 | 98.7° | 177.0° |
| N3 | C6 | C8 | S1 | 177.1° | 88.5° |
| N3 | C6 | C8 | H12 | 56.3° | 31.5° |
| N3 | C6 | C8 | H13 | 62.1° | 151.5° |
| N3 | C6 | C7 | N4 | 80.2° | 3.0° |
| H10 | N3 | C6 | C7 | 40.1° | 89.9° |
| H10 | N3 | C6 | C8 | 80.3° | 30.0° |
| H10 | N3 | C6 | H11 | 158.8° | 150.1° |
| C7 | C6 | C8 | H11 | 122.2° | 120.0° |
| C6 | C7 | O3 | N4 | 178.9° | 180.0° |
| C7 | C6 | C8 | S1 | 66.8° | 151.6° |
| C7 | C6 | C8 | H12 | 172.4° | 88.4° |
| C7 | C6 | C8 | H13 | 54.0° | 31.6° |
| C6 | C7 | N4 | C9 | 165.0° | 179.1° |
| C6 | C7 | N4 | H14 | 15.0° | 0.9° |
| C7 | C6 | N3 | C2 | 139.9° | 90.2° |
| C8 | C6 | C7 | O3 | 19.8° | 57.0° |
| C6 | C8 | S1 | H12 | 120.8° | 120.0° |
| C6 | C8 | S1 | H13 | 120.8° | 120.0° |
| C6 | C8 | H12 | H13 | 117.5° | 120.0° |
| C8 | C6 | N3 | C2 | 99.7° | 149.9° |
| C8 | C6 | C7 | N4 | 161.2° | 123.0° |
| C6 | C8 | S1 | C70 | 72.2° | 146.1° |
| H11 | C6 | C7 | O3 | 141.9° | 63.0° |
| H11 | C6 | C8 | S1 | 55.4° | 31.6° |
| H11 | C6 | C8 | H12 | 65.3° | 151.6° |
| H11 | C6 | C8 | H13 | 176.2° | 88.4° |
| H11 | C6 | N3 | C2 | 21.2° | 29.8° |
| H11 | C6 | C7 | N4 | 39.1° | 117.0° |
| O3 | C7 | N4 | C9 | 14.0° | 0.9° |
| O3 | C7 | N4 | H14 | 166.0° | 179.1° |
| S1 | C8 | H12 | H13 | 117.5° | 120.0° |
| C8 | S1 | C70 | C65 | 172.2° | 114.9° |
| C8 | S1 | C70 | H105 | 51.6° | 124.9° |
| C8 | S1 | C70 | H106 | 67.2° | 5.2° |
| H12 | C8 | S1 | C70 | 48.6° | 93.9° |
| H13 | C8 | S1 | C70 | 167.0° | 26.1° |
| C9 | N4 | H14 | C7 | 180.0° | 180.0° |
| N4 | C9 | C10 | C11 | 119.6° | 120.0° |
| N4 | C9 | C10 | H15 | 124.1° | 120.0° |
| N4 | C9 | C11 | H15 | 118.7° | 119.9° |
| N4 | C9 | C10 | O4 | 161.2° | 48.1° |
| N4 | C9 | C11 | C12 | 77.4° | 67.7° |
| N4 | C9 | C11 | H16 | 43.4° | 172.3° |
| N4 | C9 | C11 | H17 | 161.9° | 52.3° |
| N4 | C9 | C10 | N6 | 20.4° | 131.7° |
| H14 | N4 | C9 | C10 | 76.8° | 103.5° |
| H14 | N4 | C9 | C11 | 41.3° | 16.5° |
| H14 | N4 | C9 | H15 | 159.5° | 136.4° |
| C10 | C9 | C11 | H15 | 116.5° | 119.9° |
| C9 | C10 | O4 | N6 | 178.3° | 179.9° |
| C10 | C9 | C11 | C12 | 157.9° | 52.4° |
| C10 | C9 | C11 | H16 | 81.3° | 67.6° |
| C10 | C9 | C11 | H17 | 37.1° | 172.5° |
| C9 | C10 | N6 | C20 | 166.3° | 0.5° |
| C9 | C10 | N6 | H24 | 13.7° | 179.4° |
| C10 | C9 | N4 | C7 | 103.2° | 76.5° |
| C11 | C9 | C10 | O4 | 79.1° | 71.9° |
| C9 | C11 | C12 | H16 | 120.8° | 119.9° |
| C9 | C11 | C12 | H17 | 120.7° | 120.0° |
| C9 | C11 | H16 | H17 | 117.6° | 120.0° |
| C9 | C11 | C12 | C13 | 164.0° | 92.6° |
| C9 | C11 | C12 | C14 | 18.4° | 87.1° |
| C11 | C9 | N4 | C7 | 138.7° | 163.5° |
| C11 | C9 | C10 | N6 | 99.3° | 108.2° |
| H15 | C9 | C10 | O4 | 37.1° | 168.2° |
| H15 | C9 | C11 | C12 | 41.4° | 172.4° |
| H15 | C9 | C11 | H16 | 162.2° | 52.4° |
| H15 | C9 | C11 | H17 | 79.4° | 67.6° |
| H15 | C9 | N4 | C7 | 20.5° | 43.6° |
| H15 | C9 | C10 | N6 | 144.4° | 11.7° |
| O4 | C10 | N6 | C20 | 12.0° | 179.4° |
| O4 | C10 | N6 | H24 | 168.0° | 0.7° |
| C12 | C11 | H16 | H17 | 117.7° | 120.0° |
| C11 | C12 | C13 | C14 | 178.0° | 179.8° |
| C11 | C12 | C13 | N5 | 178.7° | 180.0° |
| C11 | C12 | C13 | H18 | 1.3° | 0.0° |
| C11 | C12 | C14 | C15 | 178.8° | 180.0° |
| C11 | C12 | C14 | C16 | 1.5° | 0.0° |
| H16 | C11 | C12 | C13 | 43.2° | 147.5° |
| H16 | C11 | C12 | C14 | 139.1° | 32.8° |
| H17 | C11 | C12 | C13 | 75.3° | 27.4° |
| H17 | C11 | C12 | C14 | 102.4° | 152.9° |
| C12 | C13 | N5 | H18 | 180.0° | 180.0° |
| C13 | C12 | C14 | C15 | 0.7° | 0.2° |
| C13 | C12 | C14 | C16 | 179.6° | 179.8° |
| C12 | C13 | N5 | C15 | 0.3° | 0.2° |
| C12 | C13 | N5 | H19 | 179.7° | 180.0° |
| C14 | C12 | C13 | N5 | 0.7° | 0.2° |
| C14 | C12 | C13 | H18 | 179.3° | 179.8° |
| C12 | C14 | C15 | C16 | 179.7° | 180.0° |
| C12 | C14 | C15 | N5 | 0.5° | 0.1° |
| C12 | C14 | C15 | C17 | 179.2° | 180.0° |
| C12 | C14 | C16 | C18 | 179.7° | 180.0° |
| C12 | C14 | C16 | H20 | 0.3° | 0.0° |
| C13 | N5 | C15 | C14 | 0.1° | 0.0° |
| C13 | N5 | C15 | H19 | 180.0° | 179.8° |
| C13 | N5 | C15 | C17 | 178.6° | 179.9° |
| H18 | C13 | N5 | C15 | 179.7° | 179.8° |
| H18 | C13 | N5 | H19 | 0.3° | 0.0° |
| C14 | C15 | N5 | C17 | 178.5° | 179.9° |
| C14 | C15 | N5 | H19 | 179.9° | 179.8° |
| C15 | C14 | C16 | C18 | 0.6° | 0.0° |
| C15 | C14 | C16 | H20 | 179.4° | 180.0° |
| C14 | C15 | C17 | C19 | 0.7° | 0.1° |
| C14 | C15 | C17 | H21 | 179.3° | 179.9° |
| C16 | C14 | C15 | N5 | 179.7° | 179.9° |
| C16 | C14 | C15 | C17 | 1.1° | 0.0° |
| C14 | C16 | C18 | H20 | 180.0° | 180.0° |
| C14 | C16 | C18 | C19 | 0.1° | 0.0° |
| C14 | C16 | C18 | H22 | 180.0° | 180.0° |
| N5 | C15 | C17 | C19 | 179.0° | 179.8° |
| N5 | C15 | C17 | H21 | 1.0° | 0.2° |
| H19 | N5 | C15 | C17 | 1.4° | 0.1° |
| C15 | C17 | C19 | H21 | 180.0° | 180.0° |
| C15 | C17 | C19 | C18 | 0.0° | 0.1° |
| C15 | C17 | C19 | H23 | 180.0° | 180.0° |
| C16 | C18 | C19 | C17 | 0.4° | 0.1° |
| C16 | C18 | C19 | H22 | 180.0° | 180.0° |
| C16 | C18 | C19 | H23 | 179.6° | 180.0° |
| H20 | C16 | C18 | C19 | 179.9° | 179.9° |
| H20 | C16 | C18 | H22 | 0.1° | 0.0° |
| C17 | C19 | C18 | H23 | 180.0° | 179.9° |
| C17 | C19 | C18 | H22 | 179.6° | 180.0° |
| H21 | C17 | C19 | C18 | 180.0° | 179.9° |
| H21 | C17 | C19 | H23 | 0.1° | 0.0° |
| H22 | C18 | C19 | H23 | 0.4° | 0.1° |
| C20 | N6 | H24 | C10 | 180.0° | 179.9° |
| N6 | C20 | C21 | C22 | 120.1° | 120.1° |
| N6 | C20 | C21 | H25 | 120.9° | 120.1° |
| N6 | C20 | C22 | H25 | 118.0° | 119.9° |
| N6 | C20 | C21 | O5 | 57.2° | 6.5° |
| N6 | C20 | C22 | C23 | 175.5° | 59.6° |
| N6 | C20 | C22 | H26 | 63.8° | 179.6° |
| N6 | C20 | C22 | H27 | 54.8° | 60.3° |
| N6 | C20 | C21 | N7 | 124.8° | 173.5° |
| H24 | N6 | C20 | C21 | 85.6° | 27.6° |
| H24 | N6 | C20 | C22 | 36.7° | 92.5° |
| H24 | N6 | C20 | H25 | 154.1° | 147.6° |
| C21 | C20 | C22 | H25 | 119.1° | 119.9° |
| C20 | C21 | O5 | N7 | 177.9° | 180.0° |
| C21 | C20 | C22 | C23 | 52.5° | 60.5° |
| C21 | C20 | C22 | H26 | 173.2° | 59.4° |
| C21 | C20 | C22 | H27 | 68.2° | 179.5° |
| C20 | C21 | N7 | C24 | 178.1° | 179.8° |
| C20 | C21 | N7 | H29 | 1.9° | 0.3° |
| C21 | C20 | N6 | C10 | 94.4° | 152.5° |
| C22 | C20 | C21 | O5 | 62.9° | 113.6° |
| C20 | C22 | C23 | H26 | 120.7° | 120.0° |
| C20 | C22 | C23 | H27 | 120.7° | 120.0° |
| C20 | C22 | H26 | H27 | 118.0° | 120.0° |
| C20 | C22 | C23 | O6 | 24.5° | 1.4° |
| C20 | C22 | C23 | O7 | 157.1° | 178.6° |
| C22 | C20 | N6 | C10 | 143.2° | 87.5° |
| C22 | C20 | C21 | N7 | 115.2° | 66.4° |
| H25 | C20 | C21 | O5 | 178.1° | 126.6° |
| H25 | C20 | C22 | C23 | 66.5° | 179.6° |
| H25 | C20 | C22 | H26 | 54.1° | 60.5° |
| H25 | C20 | C22 | H27 | 172.8° | 59.6° |
| H25 | C20 | N6 | C10 | 25.9° | 32.4° |
| H25 | C20 | C21 | N7 | 3.9° | 53.5° |
| O5 | C21 | N7 | C24 | 0.2° | 0.2° |
| O5 | C21 | N7 | H29 | 179.9° | 179.8° |
| C23 | C22 | H26 | H27 | 118.0° | 120.0° |
| C22 | C23 | O6 | O7 | 178.3° | 180.0° |
| C22 | C23 | O7 | H28 | 178.4° | 180.0° |
| H26 | C22 | C23 | O6 | 96.2° | 118.6° |
| H26 | C22 | C23 | O7 | 82.2° | 61.5° |
| H27 | C22 | C23 | O6 | 145.1° | 121.4° |
| H27 | C22 | C23 | O7 | 36.5° | 58.6° |
| O6 | C23 | O7 | H28 | 0.0° | 0.0° |
| C24 | N7 | H29 | C21 | 180.0° | 179.9° |
| N7 | C24 | C25 | C26 | 123.6° | 120.0° |
| N7 | C24 | C25 | H30 | 119.8° | 120.1° |
| N7 | C24 | C26 | H30 | 118.3° | 119.9° |
| N7 | C24 | C25 | O8 | 151.1° | 7.8° |
| N7 | C24 | C26 | C27 | 69.9° | 64.0° |
| N7 | C24 | C26 | H31 | 169.4° | 56.0° |
| N7 | C24 | C26 | H32 | 50.8° | 176.0° |
| N7 | C24 | C25 | N11 | 30.5° | 172.1° |
| H29 | N7 | C24 | C25 | 114.2° | 70.7° |
| H29 | N7 | C24 | C26 | 8.6° | 169.2° |
| H29 | N7 | C24 | H30 | 126.4° | 49.3° |
| C25 | C24 | C26 | H30 | 116.6° | 119.8° |
| C24 | C25 | O8 | N11 | 178.3° | 180.0° |
| C25 | C24 | C26 | C27 | 55.2° | 175.7° |
| C25 | C24 | C26 | H31 | 65.6° | 64.2° |
| C25 | C24 | C26 | H32 | 175.9° | 55.8° |
| C24 | C25 | N11 | C30 | 176.2° | 177.3° |
| C24 | C25 | N11 | H42 | 3.8° | 2.7° |
| C25 | C24 | N7 | C21 | 65.8° | 109.2° |
| C26 | C24 | C25 | O8 | 85.3° | 127.9° |
| C24 | C26 | C27 | H31 | 120.8° | 120.0° |
| C24 | C26 | C27 | H32 | 120.7° | 119.9° |
| C24 | C26 | H31 | H32 | 117.7° | 120.0° |
| C24 | C26 | C27 | C28 | 178.3° | 180.0° |
| C24 | C26 | C27 | H33 | 57.9° | 60.0° |
| C24 | C26 | C27 | H34 | 61.3° | 60.1° |
| C26 | C24 | N7 | C21 | 171.4° | 10.8° |
| C26 | C24 | C25 | N11 | 93.1° | 52.1° |
| H30 | C24 | C25 | O8 | 31.3° | 112.3° |
| H30 | C24 | C26 | C27 | 171.8° | 55.9° |
| H30 | C24 | C26 | H31 | 51.0° | 175.9° |
| H30 | C24 | C26 | H32 | 67.5° | 64.1° |
| H30 | C24 | N7 | C21 | 53.6° | 130.7° |
| H30 | C24 | C25 | N11 | 150.3° | 67.8° |
| O8 | C25 | N11 | C30 | 2.2° | 2.7° |
| O8 | C25 | N11 | H42 | 177.8° | 177.3° |
| C27 | C26 | H31 | H32 | 117.7° | 120.0° |
| C26 | C27 | C28 | H33 | 120.4° | 120.1° |
| C26 | C27 | C28 | H34 | 120.4° | 120.0° |
| C26 | C27 | H33 | H34 | 118.9° | 120.1° |
| C26 | C27 | C28 | N8 | 69.6° | 180.0° |
| C26 | C27 | C28 | H35 | 170.1° | 60.0° |
| C26 | C27 | C28 | H36 | 50.8° | 60.0° |
| H31 | C26 | C27 | C28 | 60.9° | 60.0° |
| H31 | C26 | C27 | H33 | 178.7° | 180.0° |
| H31 | C26 | C27 | H34 | 59.5° | 60.0° |
| H32 | C26 | C27 | C28 | 57.6° | 60.1° |
| H32 | C26 | C27 | H33 | 62.8° | 59.9° |
| H32 | C26 | C27 | H34 | 178.0° | 180.0° |
| C28 | C27 | H33 | H34 | 118.9° | 119.9° |
| C27 | C28 | N8 | H35 | 120.3° | 120.0° |
| C27 | C28 | N8 | H36 | 120.4° | 120.0° |
| C27 | C28 | H35 | H36 | 119.0° | 120.0° |
| C27 | C28 | N8 | C29 | 167.1° | 180.0° |
| C27 | C28 | N8 | H37 | 12.9° | 0.0° |
| H33 | C27 | C28 | N8 | 50.8° | 59.9° |
| H33 | C27 | C28 | H35 | 69.6° | 180.0° |
| H33 | C27 | C28 | H36 | 171.1° | 60.1° |
| H34 | C27 | C28 | N8 | 170.0° | 60.0° |
| H34 | C27 | C28 | H35 | 49.7° | 60.0° |
| H34 | C27 | C28 | H36 | 69.6° | 180.0° |
| N8 | C28 | H35 | H36 | 119.0° | 120.0° |
| C28 | N8 | C29 | H37 | 180.0° | 180.0° |
| C28 | N8 | C29 | N9 | 0.1° | 0.1° |
| C28 | N8 | C29 | N10 | 179.2° | 180.0° |
| H35 | C28 | N8 | C29 | 46.7° | 60.0° |
| H35 | C28 | N8 | H37 | 133.3° | 120.0° |
| H36 | C28 | N8 | C29 | 72.6° | 60.0° |
| H36 | C28 | N8 | H37 | 107.4° | 120.0° |
| N8 | C29 | N9 | N10 | 179.1° | 180.0° |
| N8 | C29 | N9 | H38 | 179.1° | 0.1° |
| N8 | C29 | N9 | H39 | 0.9° | 180.0° |
| N8 | C29 | N10 | H40 | 179.1° | 0.0° |
| N8 | C29 | N10 | H41 | 0.9° | 180.0° |
| H37 | N8 | C29 | N9 | 179.9° | 180.0° |
| H37 | N8 | C29 | N10 | 0.8° | 0.0° |
| C29 | N9 | H38 | H39 | 180.0° | 179.9° |
| N9 | C29 | N10 | H40 | 0.0° | 180.0° |
| N9 | C29 | N10 | H41 | 180.0° | 0.0° |
| N10 | C29 | N9 | H38 | 0.0° | 180.0° |
| N10 | C29 | N9 | H39 | 180.0° | 0.1° |
| C29 | N10 | H40 | H41 | 180.0° | 179.9° |
| C30 | N11 | H42 | C25 | 180.0° | 180.0° |
| N11 | C30 | C31 | H43 | 120.5° | 119.9° |
| N11 | C30 | C31 | H44 | 120.5° | 119.9° |
| N11 | C30 | H43 | H44 | 118.4° | 120.2° |
| N11 | C30 | C31 | O9 | 114.8° | 17.8° |
| N11 | C30 | C31 | N12 | 66.6° | 162.2° |
| H42 | N11 | C30 | C31 | 94.4° | 64.1° |
| H42 | N11 | C30 | H43 | 145.1° | 176.0° |
| H42 | N11 | C30 | H44 | 26.1° | 55.8° |
| C31 | C30 | H43 | H44 | 118.4° | 120.2° |
| C30 | C31 | O9 | N12 | 178.5° | 180.0° |
| C30 | C31 | N12 | C32 | 176.4° | 170.8° |
| C30 | C31 | N12 | H45 | 3.6° | 9.1° |
| C31 | C30 | N11 | C25 | 85.6° | 115.9° |
| H43 | C30 | C31 | O9 | 124.7° | 137.7° |
| H43 | C30 | N11 | C25 | 34.9° | 3.9° |
| H43 | C30 | C31 | N12 | 53.9° | 42.3° |
| H44 | C30 | C31 | O9 | 5.7° | 102.0° |
| H44 | C30 | N11 | C25 | 153.9° | 124.2° |
| H44 | C30 | C31 | N12 | 172.9° | 78.0° |
| O9 | C31 | N12 | C32 | 5.0° | 9.2° |
| O9 | C31 | N12 | H45 | 175.0° | 170.9° |
| C32 | N12 | H45 | C31 | 180.0° | 179.9° |
| N12 | C32 | C33 | C34 | 123.1° | 120.7° |
| N12 | C32 | C33 | H46 | 119.6° | 120.2° |
| N12 | C32 | C34 | H46 | 117.8° | 119.0° |
| N12 | C32 | C33 | O10 | 152.3° | 44.2° |
| N12 | C32 | C34 | S2 | 65.3° | 50.5° |
| N12 | C32 | C34 | H47 | 174.1° | 170.5° |
| N12 | C32 | C34 | H48 | 55.4° | 69.5° |
| N12 | C32 | C33 | N13 | 30.2° | 135.8° |
| H45 | N12 | C32 | C33 | 53.2° | 30.4° |
| H45 | N12 | C32 | C34 | 70.4° | 90.4° |
| H45 | N12 | C32 | H46 | 172.3° | 150.6° |
| C33 | C32 | C34 | H46 | 117.2° | 119.1° |
| C32 | C33 | O10 | N13 | 177.4° | 180.0° |
| C33 | C32 | C34 | S2 | 59.7° | 71.5° |
| C33 | C32 | C34 | H47 | 61.0° | 48.6° |
| C33 | C32 | C34 | H48 | 179.7° | 168.5° |
| C32 | C33 | N13 | C35 | 179.4° | 168.6° |
| C32 | C33 | N13 | H49 | 0.5° | 11.5° |
| C33 | C32 | N12 | C31 | 126.8° | 149.7° |
| C34 | C32 | C33 | O10 | 29.2° | 76.5° |
| C32 | C34 | S2 | H47 | 120.6° | 120.1° |
| C32 | C34 | S2 | H48 | 120.7° | 120.0° |
| C32 | C34 | H47 | H48 | 118.0° | 120.0° |
| C34 | C32 | N12 | C31 | 109.6° | 89.5° |
| C34 | C32 | C33 | N13 | 153.2° | 103.5° |
| C32 | C34 | S2 | C71 | 113.6° | 161.4° |
| H46 | C32 | C33 | O10 | 88.1° | 164.4° |
| H46 | C32 | C34 | S2 | 176.9° | 169.4° |
| H46 | C32 | C34 | H47 | 56.3° | 70.5° |
| H46 | C32 | C34 | H48 | 62.5° | 49.5° |
| H46 | C32 | N12 | C31 | 7.7° | 29.5° |
| H46 | C32 | C33 | N13 | 89.5° | 15.6° |
| O10 | C33 | N13 | C35 | 1.9° | 11.5° |
| O10 | C33 | N13 | H49 | 178.1° | 168.5° |
| S2 | C34 | H47 | H48 | 118.0° | 119.9° |
| C34 | S2 | C71 | C67 | 51.7° | 162.5° |
| C34 | S2 | C71 | H107 | 69.1° | 42.3° |
| C34 | S2 | C71 | H108 | 172.5° | 77.3° |
| H47 | C34 | S2 | C71 | 7.0° | 78.5° |
| H48 | C34 | S2 | C71 | 125.7° | 41.4° |
| C35 | N13 | H49 | C33 | 180.0° | 180.0° |
| N13 | C35 | C36 | C37 | 120.8° | 119.9° |
| N13 | C35 | C36 | H50 | 121.6° | 119.9° |
| N13 | C35 | C37 | H50 | 120.7° | 120.2° |
| N13 | C35 | C36 | O11 | 37.0° | 46.2° |
| N13 | C35 | C37 | C38 | 60.9° | 65.0° |
| N13 | C35 | C37 | H51 | 60.1° | 55.0° |
| N13 | C35 | C37 | H52 | 178.2° | 175.0° |
| N13 | C35 | C36 | N14 | 143.8° | 133.8° |
| H49 | N13 | C35 | C36 | 113.3° | 39.1° |
| H49 | N13 | C35 | C37 | 5.4° | 80.8° |
| H49 | N13 | C35 | H50 | 125.5° | 159.0° |
| C36 | C35 | C37 | H50 | 117.7° | 120.2° |
| C35 | C36 | O11 | N14 | 179.2° | 180.0° |
| C36 | C35 | C37 | C38 | 177.6° | 175.4° |
| C36 | C35 | C37 | H51 | 61.5° | 64.6° |
| C36 | C35 | C37 | H52 | 56.6° | 55.4° |
| C35 | C36 | N14 | C40 | 167.4° | 173.1° |
| C35 | C36 | N14 | H56 | 12.6° | 6.8° |
| C36 | C35 | N13 | C33 | 66.6° | 140.9° |
| C37 | C35 | C36 | O11 | 83.8° | 73.7° |
| C35 | C37 | C38 | H51 | 121.0° | 120.0° |
| C35 | C37 | C38 | H52 | 121.0° | 120.0° |
| C35 | C37 | H51 | H52 | 117.0° | 120.0° |
| C35 | C37 | C38 | C39 | 86.6° | 180.0° |
| C35 | C37 | C38 | H53 | 152.8° | 60.0° |
| C35 | C37 | C38 | H54 | 34.1° | 60.0° |
| C37 | C35 | N13 | C33 | 174.7° | 99.2° |
| C37 | C35 | C36 | N14 | 95.4° | 106.3° |
| H50 | C35 | C36 | O11 | 158.6° | 166.1° |
| H50 | C35 | C37 | C38 | 59.8° | 55.2° |
| H50 | C35 | C37 | H51 | 179.2° | 175.2° |
| H50 | C35 | C37 | H52 | 61.1° | 64.8° |
| H50 | C35 | N13 | C33 | 54.5° | 21.0° |
| H50 | C35 | C36 | N14 | 22.2° | 13.9° |
| O11 | C36 | N14 | C40 | 11.8° | 6.9° |
| O11 | C36 | N14 | H56 | 168.2° | 173.2° |
| C38 | C37 | H51 | H52 | 117.0° | 120.0° |
| C37 | C38 | C39 | H53 | 120.7° | 120.0° |
| C37 | C38 | C39 | H54 | 120.6° | 120.0° |
| C37 | C38 | H53 | H54 | 118.0° | 120.0° |
| C37 | C38 | C39 | O12 | 8.1° | 0.1° |
| C37 | C38 | C39 | O13 | 172.4° | 180.0° |
| H51 | C37 | C38 | C39 | 34.4° | 60.0° |
| H51 | C37 | C38 | H53 | 86.3° | 180.0° |
| H51 | C37 | C38 | H54 | 155.1° | 60.0° |
| H52 | C37 | C38 | C39 | 152.5° | 60.0° |
| H52 | C37 | C38 | H53 | 31.8° | 60.0° |
| H52 | C37 | C38 | H54 | 86.9° | NaN° |
| C39 | C38 | H53 | H54 | 118.0° | 120.0° |
| C38 | C39 | O12 | O13 | 179.5° | 179.9° |
| C38 | C39 | O13 | H55 | 179.5° | 180.0° |
| H53 | C38 | C39 | O12 | 128.7° | 119.9° |
| H53 | C38 | C39 | O13 | 51.7° | 60.0° |
| H54 | C38 | C39 | O12 | 112.6° | 120.1° |
| H54 | C38 | C39 | O13 | 67.0° | 60.0° |
| O12 | C39 | O13 | H55 | 0.0° | 0.1° |
| C40 | N14 | H56 | C36 | 180.0° | 179.9° |
| N14 | C40 | C41 | C42 | 123.1° | 120.1° |
| N14 | C40 | C41 | H57 | 119.7° | 120.1° |
| N14 | C40 | C42 | H57 | 117.1° | 119.9° |
| N14 | C40 | C41 | O14 | 136.7° | 53.8° |
| N14 | C40 | C42 | C43 | 162.9° | 173.6° |
| N14 | C40 | C42 | H58 | 42.3° | 53.6° |
| N14 | C40 | C42 | H59 | 76.6° | 66.5° |
| N14 | C40 | C41 | N16 | 43.2° | 126.2° |
| H56 | N14 | C40 | C41 | 120.8° | 5.5° |
| H56 | N14 | C40 | C42 | 115.0° | 125.5° |
| H56 | N14 | C40 | H57 | 1.6° | 114.6° |
| C41 | C40 | C42 | H57 | 117.2° | 119.8° |
| C40 | C41 | O14 | N16 | 179.9° | 180.0° |
| C41 | C40 | C42 | C43 | 71.5° | 66.2° |
| C41 | C40 | C42 | H58 | 168.0° | 173.8° |
| C41 | C40 | C42 | H59 | 49.0° | 53.8° |
| C40 | C41 | N16 | C44 | 178.9° | 177.5° |
| C40 | C41 | N16 | H62 | 1.1° | 2.5° |
| C41 | C40 | N14 | C36 | 59.1° | 174.4° |
| C42 | C40 | C41 | O14 | 13.6° | 173.9° |
| C40 | C42 | C43 | H58 | 120.5° | 120.0° |
| C40 | C42 | C43 | H59 | 120.5° | 119.9° |
| C40 | C42 | H58 | H59 | 118.4° | 120.0° |
| C40 | C42 | C43 | O15 | 36.8° | 5.8° |
| C40 | C42 | C43 | N15 | 143.8° | 174.3° |
| C42 | C40 | N14 | C36 | 65.1° | 54.4° |
| C42 | C40 | C41 | N16 | 166.3° | 6.1° |
| H57 | C40 | C41 | O14 | 103.6° | 66.3° |
| H57 | C40 | C42 | C43 | 45.7° | 53.7° |
| H57 | C40 | C42 | H58 | 74.8° | 66.4° |
| H57 | C40 | C42 | H59 | 166.2° | 173.6° |
| H57 | C40 | N14 | C36 | 178.4° | 65.5° |
| H57 | C40 | C41 | N16 | 76.5° | 113.7° |
| O14 | C41 | N16 | C44 | 1.2° | 2.5° |
| O14 | C41 | N16 | H62 | 178.8° | 177.5° |
| C43 | C42 | H58 | H59 | 118.4° | 120.0° |
| C42 | C43 | O15 | N15 | 179.3° | 179.9° |
| C42 | C43 | N15 | H60 | 179.4° | 0.0° |
| C42 | C43 | N15 | H61 | 0.6° | 180.0° |
| H58 | C42 | C43 | O15 | 83.7° | 114.2° |
| H58 | C42 | C43 | N15 | 95.7° | 65.7° |
| H59 | C42 | C43 | O15 | 157.3° | 125.7° |
| H59 | C42 | C43 | N15 | 23.3° | 54.3° |
| O15 | C43 | N15 | H60 | 0.0° | 179.9° |
| O15 | C43 | N15 | H61 | 180.0° | 0.0° |
| C43 | N15 | H60 | H61 | 180.0° | 180.0° |
| C44 | N16 | H62 | C41 | 180.0° | 180.0° |
| N16 | C44 | C45 | C46 | 121.4° | 120.1° |
| N16 | C44 | C45 | H63 | 120.7° | 120.1° |
| N16 | C44 | C46 | H63 | 120.6° | 119.9° |
| N16 | C44 | C45 | O16 | 25.1° | 114.9° |
| N16 | C44 | C46 | C47 | 68.6° | 65.0° |
| N16 | C44 | C46 | H64 | 52.3° | 55.0° |
| N16 | C44 | C46 | H65 | 170.6° | 175.0° |
| N16 | C44 | C45 | N20 | 156.1° | 65.0° |
| H62 | N16 | C44 | C45 | 78.8° | 30.6° |
| H62 | N16 | C44 | C46 | 40.9° | 89.5° |
| H62 | N16 | C44 | H63 | 160.9° | 150.6° |
| C45 | C44 | C46 | H63 | 118.0° | 119.8° |
| C44 | C45 | O16 | N20 | 178.8° | 179.9° |
| C45 | C44 | C46 | C47 | 170.0° | 174.8° |
| C45 | C44 | C46 | H64 | 69.2° | 65.3° |
| C45 | C44 | C46 | H65 | 49.1° | 54.7° |
| C44 | C45 | N20 | C50 | 174.1° | 178.0° |
| C44 | C45 | N20 | H75 | 5.9° | 2.0° |
| C45 | C44 | N16 | C41 | 101.2° | 149.4° |
| C46 | C44 | C45 | O16 | 96.3° | 5.2° |
| C44 | C46 | C47 | H64 | 120.9° | 119.9° |
| C44 | C46 | C47 | H65 | 120.9° | 120.0° |
| C44 | C46 | H64 | H65 | 117.2° | 120.0° |
| C44 | C46 | C47 | C48 | 99.0° | NaN° |
| C44 | C46 | C47 | H66 | 21.5° | 60.1° |
| C44 | C46 | C47 | H67 | 140.5° | 60.0° |
| C46 | C44 | N16 | C41 | 139.1° | 90.5° |
| C46 | C44 | C45 | N20 | 82.5° | 174.9° |
| H63 | C44 | C45 | O16 | 145.8° | 125.0° |
| H63 | C44 | C46 | C47 | 52.0° | 54.9° |
| H63 | C44 | C46 | H64 | 172.9° | 174.9° |
| H63 | C44 | C46 | H65 | 68.9° | 65.1° |
| H63 | C44 | N16 | C41 | 19.1° | 29.3° |
| H63 | C44 | C45 | N20 | 35.4° | 55.1° |
| O16 | C45 | N20 | C50 | 4.7° | 2.1° |
| O16 | C45 | N20 | H75 | 175.3° | 177.9° |
| C47 | C46 | H64 | H65 | 117.3° | 120.0° |
| C46 | C47 | C48 | H66 | 120.5° | 120.0° |
| C46 | C47 | C48 | H67 | 120.5° | 120.1° |
| C46 | C47 | H66 | H67 | 118.4° | 120.0° |
| C46 | C47 | C48 | N17 | 60.3° | 180.0° |
| C46 | C47 | C48 | H68 | 60.3° | 60.0° |
| C46 | C47 | C48 | H69 | 179.1° | 60.0° |
| H64 | C46 | C47 | C48 | 140.1° | 60.1° |
| H64 | C46 | C47 | H66 | 99.3° | 180.0° |
| H64 | C46 | C47 | H67 | 19.6° | 60.0° |
| H65 | C46 | C47 | C48 | 21.9° | 60.0° |
| H65 | C46 | C47 | H66 | 142.4° | 60.0° |
| H65 | C46 | C47 | H67 | 98.6° | 180.0° |
| C48 | C47 | H66 | H67 | 118.5° | 120.0° |
| C47 | C48 | N17 | H68 | 120.6° | 120.0° |
| C47 | C48 | N17 | H69 | 120.6° | 120.0° |
| C47 | C48 | H68 | H69 | 118.2° | 120.0° |
| C47 | C48 | N17 | C49 | 88.6° | 180.0° |
| C47 | C48 | N17 | H70 | 91.5° | 0.0° |
| H66 | C47 | C48 | N17 | 179.2° | 60.0° |
| H66 | C47 | C48 | H68 | 60.2° | 180.0° |
| H66 | C47 | C48 | H69 | 58.6° | 60.0° |
| H67 | C47 | C48 | N17 | 60.2° | 60.0° |
| H67 | C47 | C48 | H68 | 179.2° | 60.0° |
| H67 | C47 | C48 | H69 | 60.4° | 180.0° |
| N17 | C48 | H68 | H69 | 118.2° | 120.0° |
| C48 | N17 | C49 | H70 | 180.0° | 180.0° |
| C48 | N17 | C49 | N18 | 0.6° | 0.0° |
| C48 | N17 | C49 | N19 | 179.7° | 180.0° |
| H68 | C48 | N17 | C49 | 150.9° | 60.0° |
| H68 | C48 | N17 | H70 | 29.1° | 120.0° |
| H69 | C48 | N17 | C49 | 32.0° | 60.0° |
| H69 | C48 | N17 | H70 | 147.9° | 120.0° |
| N17 | C49 | N18 | N19 | 179.7° | 180.0° |
| N17 | C49 | N18 | H71 | 179.7° | 0.0° |
| N17 | C49 | N18 | H72 | 0.3° | 180.0° |
| N17 | C49 | N19 | H73 | 179.7° | 180.0° |
| N17 | C49 | N19 | H74 | 0.3° | 0.0° |
| H70 | N17 | C49 | N18 | 179.4° | 180.0° |
| H70 | N17 | C49 | N19 | 0.2° | 0.0° |
| C49 | N18 | H71 | H72 | 180.0° | 180.0° |
| N18 | C49 | N19 | H73 | 0.0° | 0.0° |
| N18 | C49 | N19 | H74 | 180.0° | 180.0° |
| N19 | C49 | N18 | H71 | 0.0° | 180.0° |
| N19 | C49 | N18 | H72 | 180.0° | 0.0° |
| C49 | N19 | H73 | H74 | 179.9° | 180.0° |
| C50 | N20 | H75 | C45 | 180.0° | 180.0° |
| N20 | C50 | C51 | C52 | 122.8° | 120.0° |
| N20 | C50 | C51 | H76 | 120.2° | 120.1° |
| N20 | C50 | C52 | H76 | 118.7° | 120.0° |
| N20 | C50 | C51 | O17 | 136.1° | 50.5° |
| N20 | C50 | C52 | C53 | 76.7° | 178.3° |
| N20 | C50 | C52 | H77 | 44.1° | 58.4° |
| N20 | C50 | C52 | H78 | 162.5° | 61.7° |
| N20 | C50 | C51 | N22 | 44.0° | 129.4° |
| H75 | N20 | C50 | C51 | 106.0° | 6.4° |
| H75 | N20 | C50 | C52 | 16.1° | 126.4° |
| H75 | N20 | C50 | H76 | 134.3° | 113.6° |
| C51 | C50 | C52 | H76 | 116.9° | 120.0° |
| C50 | C51 | O17 | N22 | 179.8° | 179.9° |
| C51 | C50 | C52 | C53 | 159.0° | 61.7° |
| C51 | C50 | C52 | H77 | 80.2° | 178.4° |
| C51 | C50 | C52 | H78 | 38.1° | 58.3° |
| C50 | C51 | N22 | C56 | 171.7° | 179.2° |
| C50 | C51 | N22 | H88 | 8.3° | 0.9° |
| C51 | C50 | N20 | C45 | 74.0° | 173.6° |
| C52 | C50 | C51 | O17 | 101.1° | 69.5° |
| C50 | C52 | C53 | H77 | 120.8° | 120.0° |
| C50 | C52 | C53 | H78 | 120.8° | 120.0° |
| C50 | C52 | H77 | H78 | 117.4° | 120.1° |
| C50 | C52 | C53 | C54 | 175.3° | 175.2° |
| C50 | C52 | C53 | H79 | 55.2° | 55.2° |
| C50 | C52 | C53 | H80 | 64.6° | 64.8° |
| C52 | C50 | N20 | C45 | 163.9° | 53.6° |
| C52 | C50 | C51 | N22 | 78.7° | 110.6° |
| H76 | C50 | C51 | O17 | 15.9° | 170.6° |
| H76 | C50 | C52 | C53 | 42.0° | 58.3° |
| H76 | C50 | C52 | H77 | 162.8° | 61.6° |
| H76 | C50 | C52 | H78 | 78.8° | 178.3° |
| H76 | C50 | N20 | C45 | 45.7° | 66.4° |
| H76 | C50 | C51 | N22 | 164.3° | 9.3° |
| O17 | C51 | N22 | C56 | 8.2° | 0.9° |
| O17 | C51 | N22 | H88 | 171.8° | 179.0° |
| C53 | C52 | H77 | H78 | 117.5° | 119.9° |
| C52 | C53 | C54 | H79 | 120.1° | 120.0° |
| C52 | C53 | C54 | H80 | 120.1° | 120.0° |
| C52 | C53 | H79 | H80 | 119.7° | 120.0° |
| C52 | C53 | C54 | C55 | 146.0° | 180.0° |
| C52 | C53 | C54 | H81 | 25.6° | 60.0° |
| C52 | C53 | C54 | H82 | 93.6° | 60.0° |
| H77 | C52 | C53 | C54 | 63.9° | 64.8° |
| H77 | C52 | C53 | H79 | 176.0° | 175.2° |
| H77 | C52 | C53 | H80 | 56.2° | 55.2° |
| H78 | C52 | C53 | C54 | 54.5° | 55.2° |
| H78 | C52 | C53 | H79 | 65.6° | 64.8° |
| H78 | C52 | C53 | H80 | 174.6° | 175.2° |
| C54 | C53 | H79 | H80 | 119.7° | 120.0° |
| C53 | C54 | C55 | H81 | 120.4° | 120.0° |
| C53 | C54 | C55 | H82 | 120.4° | 120.0° |
| C53 | C54 | H81 | H82 | 118.7° | 120.0° |
| C53 | C54 | C55 | N21 | 173.4° | 180.0° |
| C53 | C54 | C55 | H83 | 53.1° | 60.0° |
| C53 | C54 | C55 | H84 | 66.3° | 60.0° |
| H79 | C53 | C54 | C55 | 93.9° | 60.0° |
| H79 | C53 | C54 | H81 | 145.7° | 180.0° |
| H79 | C53 | C54 | H82 | 26.5° | 60.0° |
| H80 | C53 | C54 | C55 | 25.9° | 60.0° |
| H80 | C53 | C54 | H81 | 94.5° | 60.0° |
| H80 | C53 | C54 | H82 | 146.3° | 180.0° |
| C55 | C54 | H81 | H82 | 118.7° | 120.0° |
| C54 | C55 | N21 | H83 | 120.3° | 120.0° |
| C54 | C55 | N21 | H84 | 120.3° | 120.0° |
| C54 | C55 | H83 | H84 | 119.2° | 120.0° |
| C54 | C55 | N21 | H85 | 180.0° | 59.9° |
| C54 | C55 | N21 | H86 | 60.0° | 59.9° |
| C54 | C55 | N21 | H87 | 60.0° | 180.0° |
| H81 | C54 | C55 | N21 | 66.2° | 60.0° |
| H81 | C54 | C55 | H83 | 173.5° | 180.0° |
| H81 | C54 | C55 | H84 | 54.1° | 60.0° |
| H82 | C54 | C55 | N21 | 52.9° | 60.0° |
| H82 | C54 | C55 | H83 | 67.3° | 60.1° |
| H82 | C54 | C55 | H84 | 173.2° | NaN° |
| N21 | C55 | H83 | H84 | 119.1° | 119.9° |
| C55 | N21 | H85 | H86 | 120.0° | 119.9° |
| C55 | N21 | H85 | H87 | 120.0° | 120.0° |
| C55 | N21 | H86 | H87 | 119.9° | 120.0° |
| H83 | C55 | N21 | H85 | 59.7° | 180.0° |
| H83 | C55 | N21 | H86 | 179.8° | 60.1° |
| H83 | C55 | N21 | H87 | 60.3° | 59.9° |
| H84 | C55 | N21 | H85 | 59.7° | 60.1° |
| H84 | C55 | N21 | H86 | 60.3° | 180.0° |
| H84 | C55 | N21 | H87 | 179.7° | 60.0° |
| H85 | N21 | H86 | H87 | 120.0° | 120.0° |
| C56 | N22 | H88 | C51 | 180.0° | 179.9° |
| N22 | C56 | C57 | C58 | 125.5° | 120.1° |
| N22 | C56 | C57 | H89 | 118.0° | 120.0° |
| N22 | C56 | C58 | H89 | 118.7° | 120.0° |
| N22 | C56 | C57 | O18 | 121.2° | 20.0° |
| N22 | C56 | C58 | S3 | 54.3° | 165.9° |
| N22 | C56 | C58 | H90 | 66.7° | 74.1° |
| N22 | C56 | C58 | H91 | 175.4° | 45.9° |
| N22 | C56 | C57 | N23 | 58.4° | 160.0° |
| H88 | N22 | C56 | C57 | 123.9° | 12.5° |
| H88 | N22 | C56 | C58 | 112.0° | 107.5° |
| H88 | N22 | C56 | H89 | 6.3° | 132.5° |
| C57 | C56 | C58 | H89 | 116.6° | 120.0° |
| C56 | C57 | O18 | N23 | 179.6° | 180.0° |
| C57 | C56 | C58 | S3 | 179.1° | 45.9° |
| C57 | C56 | C58 | H90 | 58.1° | 165.9° |
| C57 | C56 | C58 | H91 | 59.9° | 74.1° |
| C56 | C57 | N23 | C59 | 178.3° | 180.0° |
| C56 | C57 | N23 | H92 | 1.7° | 0.0° |
| C57 | C56 | N22 | C51 | 56.1° | 167.5° |
| C58 | C56 | C57 | O18 | 4.3° | 100.0° |
| C56 | C58 | S3 | H90 | 121.0° | 120.0° |
| C56 | C58 | S3 | H91 | 121.0° | 120.0° |
| C56 | C58 | H90 | H91 | 116.8° | 120.0° |
| C58 | C56 | N22 | C51 | 68.0° | 72.5° |
| C58 | C56 | C57 | N23 | 176.1° | 79.9° |
| C56 | C58 | S3 | C69 | 57.6° | 153.2° |
| H89 | C56 | C57 | O18 | 120.8° | 140.0° |
| H89 | C56 | C58 | S3 | 64.3° | 74.1° |
| H89 | C56 | C58 | H90 | 174.7° | 45.9° |
| H89 | C56 | C58 | H91 | 56.7° | 165.9° |
| H89 | C56 | N22 | C51 | 173.7° | 47.5° |
| H89 | C56 | C57 | N23 | 59.5° | 40.0° |
| O18 | C57 | N23 | C59 | 2.0° | 0.0° |
| O18 | C57 | N23 | H92 | 178.0° | 179.9° |
| S3 | C58 | H90 | H91 | 116.8° | 120.0° |
| C58 | S3 | C69 | C63 | 144.9° | 108.3° |
| C58 | S3 | C69 | H103 | 94.7° | 11.8° |
| C58 | S3 | C69 | H104 | 24.5° | 131.6° |
| H90 | C58 | S3 | C69 | 178.6° | 33.2° |
| H91 | C58 | S3 | C69 | 63.5° | 86.8° |
| C59 | N23 | H92 | C57 | 180.0° | 180.0° |
| N23 | C59 | C60 | C61 | 127.4° | 120.0° |
| N23 | C59 | C60 | H93 | 116.5° | 120.1° |
| N23 | C59 | C61 | H93 | 118.6° | 120.1° |
| N23 | C59 | C60 | O19 | 86.5° | 0.1° |
| N23 | C59 | C61 | C62 | 72.8° | 65.0° |
| N23 | C59 | C61 | H94 | 47.7° | 54.9° |
| N23 | C59 | C61 | H95 | 166.7° | 175.0° |
| N23 | C59 | C60 | N25 | 92.6° | 180.0° |
| H92 | N23 | C59 | C60 | 59.2° | 94.9° |
| H92 | N23 | C59 | C61 | 175.1° | 25.0° |
| H92 | N23 | C59 | H93 | 56.9° | 145.0° |
| C60 | C59 | C61 | H93 | 116.1° | 119.9° |
| C59 | C60 | O19 | N25 | 179.0° | 180.0° |
| C60 | C59 | C61 | C62 | 161.9° | 175.0° |
| C60 | C59 | C61 | H94 | 77.6° | 65.1° |
| C60 | C59 | C61 | H95 | 41.5° | 55.0° |
| C59 | C60 | N25 | H98 | 179.1° | 0.0° |
| C59 | C60 | N25 | H99 | 0.9° | 180.0° |
| C60 | C59 | N23 | C57 | 120.8° | 85.0° |
| C61 | C59 | C60 | O19 | 146.0° | 120.1° |
| C59 | C61 | C62 | H94 | 120.4° | 119.9° |
| C59 | C61 | C62 | H95 | 120.5° | 120.0° |
| C59 | C61 | H94 | H95 | 118.6° | 120.1° |
| C59 | C61 | C62 | O20 | 50.3° | 0.0° |
| C59 | C61 | C62 | N24 | 129.5° | 180.0° |
| C61 | C59 | N23 | C57 | 4.8° | 155.0° |
| C61 | C59 | C60 | N25 | 34.9° | 60.0° |
| H93 | C59 | C60 | O19 | 30.0° | 120.0° |
| H93 | C59 | C61 | C62 | 45.8° | 55.1° |
| H93 | C59 | C61 | H94 | 166.3° | 175.0° |
| H93 | C59 | C61 | H95 | 74.7° | 64.9° |
| H93 | C59 | N23 | C57 | 123.1° | 35.0° |
| H93 | C59 | C60 | N25 | 150.9° | 59.9° |
| O19 | C60 | N25 | H98 | 0.0° | 179.9° |
| O19 | C60 | N25 | H99 | 180.0° | 0.0° |
| C62 | C61 | H94 | H95 | 118.6° | 120.0° |
| C61 | C62 | O20 | N24 | 179.8° | 180.0° |
| C61 | C62 | N24 | H96 | 179.8° | 0.0° |
| C61 | C62 | N24 | H97 | 0.2° | 180.0° |
| H94 | C61 | C62 | O20 | 170.8° | 120.0° |
| H94 | C61 | C62 | N24 | 9.1° | 60.0° |
| H95 | C61 | C62 | O20 | 70.2° | 120.0° |
| H95 | C61 | C62 | N24 | 110.0° | 60.0° |
| O20 | C62 | N24 | H96 | 0.0° | 180.0° |
| O20 | C62 | N24 | H97 | 180.0° | 0.0° |
| C62 | N24 | H96 | H97 | 180.0° | 180.0° |
| H98 | N25 | H99 | C60 | 180.0° | 179.9° |
| C64 | C63 | C68 | C69 | 179.5° | 178.7° |
| C63 | C64 | C65 | H100 | 180.0° | 180.0° |
| C63 | C64 | C65 | C66 | 0.9° | 1.4° |
| C63 | C64 | C65 | C70 | 179.9° | 177.6° |
| C64 | C63 | C68 | C67 | 0.0° | 0.5° |
| C64 | C63 | C68 | H102 | 180.0° | 179.2° |
| C64 | C63 | C69 | H103 | 115.7° | 158.0° |
| C64 | C63 | C69 | H104 | 3.6° | 38.3° |
| C64 | C63 | C69 | S3 | 124.0° | 81.8° |
| C68 | C63 | C64 | C65 | 0.7° | 1.5° |
| C63 | C68 | C67 | C66 | 0.6° | 0.6° |
| C63 | C68 | C67 | H102 | 180.0° | 179.7° |
| C63 | C68 | C67 | C71 | 179.8° | 179.1° |
| C68 | C63 | C64 | H100 | 179.3° | 178.5° |
| C68 | C63 | C69 | H103 | 63.8° | 20.7° |
| C68 | C63 | C69 | H104 | 176.9° | 140.5° |
| C68 | C63 | C69 | S3 | 56.5° | 99.4° |
| C69 | C63 | C64 | C65 | 179.7° | 177.3° |
| C69 | C63 | C68 | C67 | 179.5° | 178.3° |
| C69 | C63 | C64 | H100 | 0.2° | 2.8° |
| C69 | C63 | C68 | H102 | 0.5° | 2.0° |
| C63 | C69 | H103 | H104 | 118.8° | 119.8° |
| C63 | C69 | H103 | S3 | 122.3° | 120.4° |
| C63 | C69 | H104 | S3 | 122.3° | 120.3° |
| C64 | C65 | C66 | C70 | 179.2° | 179.0° |
| C64 | C65 | C66 | C67 | 0.3° | 0.4° |
| C64 | C65 | C66 | H101 | 179.7° | 179.5° |
| C64 | C65 | C70 | H105 | 28.1° | 14.2° |
| C64 | C65 | C70 | H106 | 90.7° | 133.9° |
| C64 | C65 | C70 | S1 | 148.7° | 106.0° |
| C65 | C66 | C67 | H101 | 180.0° | 179.9° |
| C65 | C66 | C67 | C68 | 0.4° | 0.6° |
| C65 | C66 | C67 | C71 | 180.0° | 179.0° |
| C66 | C65 | C64 | H100 | 179.1° | 178.5° |
| C66 | C65 | C70 | H105 | 152.7° | 164.9° |
| C66 | C65 | C70 | H106 | 88.5° | 45.1° |
| C66 | C65 | C70 | S1 | 32.1° | 75.0° |
| C70 | C65 | C66 | C67 | 179.5° | 178.7° |
| C70 | C65 | C64 | H100 | 0.1° | 2.4° |
| C70 | C65 | C66 | H101 | 0.5° | 1.5° |
| C65 | C70 | H105 | H106 | 118.2° | 119.8° |
| C65 | C70 | H105 | S1 | 123.6° | 120.4° |
| C65 | C70 | H106 | S1 | 123.6° | 120.4° |
| C66 | C67 | C68 | C71 | 179.6° | 179.7° |
| C66 | C67 | C68 | H102 | 179.5° | 179.7° |
| C66 | C67 | C71 | H107 | 178.4° | 122.0° |
| C66 | C67 | C71 | H108 | 63.2° | 2.3° |
| C66 | C67 | C71 | S2 | 57.6° | 117.8° |
| C68 | C67 | C66 | H101 | 179.6° | 179.5° |
| C68 | C67 | C71 | H107 | 2.0° | 57.7° |
| C68 | C67 | C71 | H108 | 116.4° | 177.3° |
| C68 | C67 | C71 | S2 | 122.8° | 62.5° |
| C71 | C67 | C66 | H101 | 0.0° | 0.8° |
| C71 | C67 | C68 | H102 | 0.1° | 0.6° |
| C67 | C71 | H107 | H108 | 117.6° | 119.7° |
| C67 | C71 | H107 | S2 | 124.9° | 120.6° |
| C67 | C71 | H108 | S2 | 124.9° | 120.6° |
| H103 | C69 | H104 | S3 | 118.8° | 119.8° |
| H105 | C70 | H106 | S1 | 118.2° | 119.8° |
| H107 | C71 | H108 | S2 | 117.5° | 119.7° |
