PRD_001223
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.50Å | 1.50Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| N1 | H2 | sing | 1.00Å | 1.00Å | |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C1 | H3 | sing | 1.10Å | 1.10Å | |
| C1 | H4 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.23Å | 1.23Å | |
| O2 | C7 | doub | 1.24Å | 1.24Å | |
| C7 | C3 | sing | 1.38Å | 1.38Å | |
| S2 | C5 | sing | 1.69Å | 1.69Å | |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | N2 | sing | 1.48Å | 1.48Å | |
| C6 | S1 | sing | 1.69Å | 1.69Å | |
| N2 | H5 | sing | 1.00Å | 1.00Å | |
| C3 | H6 | sing | 1.10Å | 1.10Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| C4 | H8 | sing | 1.10Å | 1.10Å | |
| C5 | H9 | sing | 1.10Å | 1.10Å | |
| C6 | H10 | sing | 1.10Å | 1.10Å | |
| C6 | H11 | sing | 1.10Å | 1.10Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| N3 | H12 | sing | 1.00Å | 1.00Å | |
| C8 | C9 | sing | 1.52Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H13 | sing | 1.10Å | 1.10Å | |
| C9 | O3 | doub | 1.23Å | 1.23Å | |
| C10 | C11 | sing | 1.52Å | 1.52Å | |
| C10 | H14 | sing | 1.10Å | 1.10Å | |
| C10 | H15 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.52Å | 1.52Å | |
| C11 | C13 | sing | 1.52Å | 1.52Å | |
| C11 | H16 | sing | 1.10Å | 1.10Å | |
| C12 | H17 | sing | 1.10Å | 1.10Å | |
| C12 | H18 | sing | 1.10Å | 1.10Å | |
| C12 | H19 | sing | 1.10Å | 1.10Å | |
| C13 | H20 | sing | 1.10Å | 1.10Å | |
| C13 | H21 | sing | 1.10Å | 1.10Å | |
| C13 | H22 | sing | 1.10Å | 1.10Å | |
| N4 | C14 | sing | 1.47Å | 1.47Å | |
| N4 | H23 | sing | 1.00Å | 1.00Å | |
| C14 | C15 | sing | 1.52Å | 1.52Å | |
| C14 | H24 | sing | 1.10Å | 1.10Å | |
| C14 | H25 | sing | 1.10Å | 1.10Å | |
| C15 | O4 | doub | 1.22Å | 1.22Å | |
| N5 | C16 | sing | 1.46Å | 1.46Å | |
| N5 | H26 | sing | 1.00Å | 1.00Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | H27 | sing | 1.10Å | 1.10Å | |
| C17 | O5 | doub | 1.22Å | 1.22Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H28 | sing | 1.10Å | 1.10Å | |
| C18 | H29 | sing | 1.10Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | H30 | sing | 1.10Å | 1.10Å | |
| C19 | H31 | sing | 1.10Å | 1.10Å | |
| C20 | N6 | sing | 1.46Å | 1.46Å | |
| C20 | H32 | sing | 1.10Å | 1.10Å | |
| C20 | H33 | sing | 1.10Å | 1.10Å | |
| N6 | C21 | sing | 1.33Å | 1.33Å | |
| N6 | H34 | sing | 1.00Å | 1.00Å | |
| C21 | N7 | sing | 1.33Å | 1.33Å | |
| C21 | N8 | doub | 1.32Å | 1.32Å | |
| N7 | H35 | sing | 1.00Å | 1.00Å | |
| N7 | H36 | sing | 1.00Å | 1.00Å | |
| N8 | H37 | sing | 1.00Å | 1.00Å | |
| N8 | H38 | sing | 1.00Å | 1.00Å | |
| N9 | C22 | sing | 1.45Å | 1.45Å | |
| N9 | H39 | sing | 1.00Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H40 | sing | 1.10Å | 1.10Å | |
| C22 | H41 | sing | 1.10Å | 1.10Å | |
| C23 | O6 | doub | 1.22Å | 1.22Å | |
| N10 | C24 | sing | 1.46Å | 1.46Å | |
| N10 | H42 | sing | 1.00Å | 1.00Å | |
| C24 | C25 | sing | 1.55Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H43 | sing | 1.10Å | 1.10Å | |
| C25 | O7 | doub | 1.24Å | 1.24Å | |
| C26 | S3 | sing | 1.81Å | 1.81Å | |
| C26 | H44 | sing | 1.10Å | 1.10Å | |
| C26 | H45 | sing | 1.10Å | 1.10Å | |
| N11 | C27 | sing | 1.47Å | 1.47Å | |
| N11 | H46 | sing | 1.00Å | 1.00Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H47 | sing | 1.10Å | 1.10Å | |
| C28 | O8 | doub | 1.25Å | 1.25Å | |
| C29 | C30 | sing | 1.52Å | 1.52Å | |
| C29 | H48 | sing | 1.10Å | 1.10Å | |
| C29 | H49 | sing | 1.10Å | 1.10Å | |
| C30 | C31 | sing | 1.52Å | 1.52Å | |
| C30 | H50 | sing | 1.10Å | 1.10Å | |
| C30 | H51 | sing | 1.10Å | 1.10Å | |
| C31 | O9 | doub | 1.27Å | 1.27Å | |
| C31 | O10 | sing | 1.26Å | 1.26Å | |
| O10 | H52 | sing | 0.95Å | 0.95Å | |
| N12 | C32 | sing | 1.47Å | 1.47Å | |
| N12 | H53 | sing | 1.00Å | 1.00Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C34 | sing | 1.54Å | 1.54Å | |
| C32 | H54 | sing | 1.10Å | 1.10Å | |
| C33 | O11 | doub | 1.24Å | 1.24Å | |
| C34 | C35 | sing | 1.52Å | 1.52Å | |
| C34 | H55 | sing | 1.10Å | 1.10Å | |
| C34 | H56 | sing | 1.10Å | 1.10Å | |
| C35 | O12 | doub | 1.22Å | 1.22Å | |
| C35 | N13 | sing | 1.34Å | 1.34Å | |
| N13 | H57 | sing | 1.00Å | 1.00Å | |
| N13 | H58 | sing | 1.00Å | 1.00Å | |
| N14 | C36 | sing | 1.46Å | 1.46Å | |
| N14 | H59 | sing | 1.00Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.51Å | |
| C36 | C38 | sing | 1.53Å | 1.53Å | |
| C36 | H60 | sing | 1.10Å | 1.10Å | |
| C37 | O13 | doub | 1.25Å | 1.25Å | |
| C38 | C39 | sing | 1.49Å | 1.49Å | |
| C38 | H61 | sing | 1.10Å | 1.10Å | |
| C38 | H62 | sing | 1.10Å | 1.10Å | |
| C39 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | doub | 1.36Å | 1.36Å | Aromatic |
| N15 | C41 | doub | 1.32Å | 1.32Å | Aromatic |
| N15 | H63 | sing | 1.00Å | 1.00Å | |
| C40 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C40 | H64 | sing | 1.08Å | 1.08Å | |
| C41 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| C41 | H65 | sing | 1.08Å | 1.08Å | |
| N16 | H66 | sing | 1.00Å | 1.00Å | |
| N17 | C42 | sing | 1.47Å | 1.47Å | |
| N17 | H67 | sing | 1.00Å | 1.00Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H68 | sing | 1.10Å | 1.10Å | |
| C43 | O14 | doub | 1.22Å | 1.22Å | |
| C44 | C45 | sing | 1.52Å | 1.52Å | |
| C44 | H69 | sing | 1.10Å | 1.10Å | |
| C44 | H70 | sing | 1.10Å | 1.10Å | |
| C45 | C46 | sing | 1.52Å | 1.52Å | |
| C45 | H71 | sing | 1.10Å | 1.10Å | |
| C45 | H72 | sing | 1.10Å | 1.10Å | |
| C46 | N18 | sing | 1.45Å | 1.45Å | |
| C46 | H73 | sing | 1.10Å | 1.10Å | |
| C46 | H74 | sing | 1.10Å | 1.10Å | |
| N18 | C47 | sing | 1.33Å | 1.33Å | |
| N18 | H75 | sing | 1.00Å | 1.00Å | |
| C47 | N19 | sing | 1.33Å | 1.33Å | |
| C47 | N20 | doub | 1.33Å | 1.33Å | |
| N19 | H76 | sing | 1.00Å | 1.00Å | |
| N19 | H77 | sing | 1.00Å | 1.00Å | |
| N20 | H78 | sing | 1.00Å | 1.00Å | |
| N20 | H79 | sing | 1.00Å | 1.00Å | |
| N21 | C48 | sing | 1.48Å | 1.48Å | |
| N21 | H80 | sing | 1.00Å | 1.00Å | |
| C48 | C49 | sing | 1.53Å | 1.53Å | |
| C48 | C50 | sing | 1.55Å | 1.55Å | |
| C48 | H81 | sing | 1.10Å | 1.10Å | |
| C49 | O15 | doub | 1.22Å | 1.22Å | |
| C50 | S4 | sing | 1.82Å | 1.82Å | |
| C50 | H82 | sing | 1.10Å | 1.10Å | |
| C50 | H83 | sing | 1.10Å | 1.10Å | |
| N22 | C51 | sing | 1.45Å | 1.45Å | |
| N22 | H84 | sing | 1.00Å | 1.00Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | H85 | sing | 1.10Å | 1.10Å | |
| C52 | O16 | doub | 1.22Å | 1.22Å | |
| C53 | C54 | sing | 1.53Å | 1.53Å | |
| C53 | H86 | sing | 1.10Å | 1.10Å | |
| C53 | H87 | sing | 1.10Å | 1.10Å | |
| C54 | C55 | sing | 1.51Å | 1.51Å | |
| C54 | C56 | sing | 1.52Å | 1.52Å | |
| C54 | H88 | sing | 1.10Å | 1.10Å | |
| C55 | H89 | sing | 1.10Å | 1.10Å | |
| C55 | H90 | sing | 1.10Å | 1.10Å | |
| C55 | H91 | sing | 1.10Å | 1.10Å | |
| C56 | H92 | sing | 1.10Å | 1.10Å | |
| C56 | H93 | sing | 1.10Å | 1.10Å | |
| C56 | H94 | sing | 1.10Å | 1.10Å | |
| N23 | H95 | sing | 1.00Å | 1.00Å | |
| N23 | H96 | sing | 1.00Å | 1.00Å | |
| C2 | N2 | sing | 1.33Å | 1.33Å | |
| S1 | S3 | sing | 2.04Å | 2.04Å | |
| S2 | S4 | sing | 2.04Å | 2.04Å | |
| C7 | N3 | sing | 1.34Å | 1.34Å | |
| C9 | N4 | sing | 1.33Å | 1.33Å | |
| C15 | N5 | sing | 1.33Å | 1.33Å | |
| C17 | N9 | sing | 1.32Å | 1.32Å | |
| C23 | N10 | sing | 1.33Å | 1.33Å | |
| C25 | N11 | sing | 1.33Å | 1.33Å | |
| C28 | N12 | sing | 1.33Å | 1.33Å | |
| C33 | N14 | sing | 1.34Å | 1.34Å | |
| C37 | N17 | sing | 1.33Å | 1.33Å | |
| C43 | N21 | sing | 1.33Å | 1.33Å | |
| C49 | N22 | sing | 1.33Å | 1.33Å | |
| C52 | N23 | sing | 1.37Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 109.5° |
| C1 | N1 | H2 | 109.5° | 109.5° |
| N1 | C1 | C2 | 112.4° | 112.4° |
| N1 | C1 | H3 | 108.8° | 108.7° |
| N1 | C1 | H4 | 108.7° | 108.7° |
| H1 | N1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 108.7° | 108.7° |
| C2 | C1 | H4 | 108.7° | 108.7° |
| C1 | C2 | O1 | 120.3° | 120.3° |
| C1 | C2 | N2 | 116.5° | 116.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| O1 | C2 | N2 | 123.3° | 123.3° |
| O2 | C7 | C3 | 121.5° | 121.5° |
| O2 | C7 | N3 | 122.0° | 122.0° |
| C7 | C3 | C4 | 111.3° | 111.3° |
| C7 | C3 | N2 | 102.0° | 102.0° |
| C7 | C3 | H6 | 111.9° | 111.9° |
| C3 | C7 | N3 | 116.6° | 116.6° |
| S2 | C5 | C4 | 113.4° | 113.4° |
| S2 | C5 | C6 | 111.9° | 111.9° |
| S2 | C5 | H9 | 104.8° | 104.8° |
| C5 | S2 | S4 | 115.3° | 115.3° |
| C4 | C5 | C6 | 112.9° | 112.9° |
| C5 | C4 | C3 | 114.9° | 114.9° |
| C5 | C4 | H7 | 108.1° | 108.1° |
| C5 | C4 | H8 | 108.1° | 108.1° |
| C4 | C5 | H9 | 106.9° | 106.9° |
| C5 | C6 | S1 | 112.5° | 112.5° |
| C6 | C5 | H9 | 106.2° | 106.2° |
| C5 | C6 | H10 | 108.7° | 108.7° |
| C5 | C6 | H11 | 108.7° | 108.7° |
| C4 | C3 | N2 | 110.2° | 110.2° |
| C4 | C3 | H6 | 110.6° | 110.6° |
| C3 | C4 | H7 | 108.1° | 108.1° |
| C3 | C4 | H8 | 108.1° | 108.1° |
| C3 | N2 | H5 | 118.6° | 118.6° |
| N2 | C3 | H6 | 110.4° | 110.4° |
| C3 | N2 | C2 | 122.9° | 122.9° |
| S1 | C6 | H10 | 108.7° | 108.7° |
| S1 | C6 | H11 | 108.7° | 108.7° |
| C6 | S1 | S3 | 99.4° | 99.4° |
| H5 | N2 | C2 | 118.5° | 118.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| C8 | N3 | H12 | 118.4° | 118.5° |
| N3 | C8 | C9 | 111.4° | 111.4° |
| N3 | C8 | C10 | 109.9° | 109.9° |
| N3 | C8 | H13 | 110.2° | 110.2° |
| C8 | N3 | C7 | 123.1° | 123.1° |
| H12 | N3 | C7 | 118.5° | 118.4° |
| C9 | C8 | C10 | 106.5° | 106.5° |
| C9 | C8 | H13 | 109.4° | 109.4° |
| C8 | C9 | O3 | 120.3° | 120.3° |
| C8 | C9 | N4 | 116.5° | 116.5° |
| C10 | C8 | H13 | 109.4° | 109.4° |
| C8 | C10 | C11 | 121.3° | 121.3° |
| C8 | C10 | H14 | 106.4° | 106.4° |
| C8 | C10 | H15 | 106.4° | 106.4° |
| O3 | C9 | N4 | 123.2° | 123.2° |
| C11 | C10 | H14 | 106.5° | 106.5° |
| C11 | C10 | H15 | 106.5° | 106.5° |
| C10 | C11 | C12 | 106.7° | 106.7° |
| C10 | C11 | C13 | 110.7° | 110.7° |
| C10 | C11 | H16 | 109.6° | 109.6° |
| H14 | C10 | H15 | 109.4° | 109.4° |
| C12 | C11 | C13 | 110.2° | 110.2° |
| C12 | C11 | H16 | 109.7° | 109.7° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C13 | C11 | H16 | 109.7° | 109.7° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.4° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.4° | 109.4° |
| H20 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C14 | N4 | H23 | 118.9° | 118.9° |
| N4 | C14 | C15 | 114.3° | 114.3° |
| N4 | C14 | H24 | 108.3° | 108.3° |
| N4 | C14 | H25 | 108.2° | 108.2° |
| C14 | N4 | C9 | 122.3° | 122.3° |
| H23 | N4 | C9 | 118.8° | 118.8° |
| C15 | C14 | H24 | 108.3° | 108.3° |
| C15 | C14 | H25 | 108.3° | 108.3° |
| C14 | C15 | O4 | 120.5° | 120.5° |
| C14 | C15 | N5 | 116.6° | 116.6° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| O4 | C15 | N5 | 122.9° | 122.9° |
| C16 | N5 | H26 | 119.0° | 119.0° |
| N5 | C16 | C17 | 110.6° | 110.6° |
| N5 | C16 | C18 | 110.5° | 110.5° |
| N5 | C16 | H27 | 109.7° | 109.7° |
| C16 | N5 | C15 | 122.0° | 122.0° |
| H26 | N5 | C15 | 119.0° | 119.0° |
| C17 | C16 | C18 | 108.0° | 108.0° |
| C17 | C16 | H27 | 109.0° | 109.0° |
| C16 | C17 | O5 | 120.1° | 120.1° |
| C16 | C17 | N9 | 116.1° | 116.1° |
| C18 | C16 | H27 | 109.0° | 109.0° |
| C16 | C18 | C19 | 113.1° | 113.1° |
| C16 | C18 | H28 | 108.5° | 108.5° |
| C16 | C18 | H29 | 108.5° | 108.5° |
| O5 | C17 | N9 | 123.7° | 123.7° |
| C19 | C18 | H28 | 108.6° | 108.6° |
| C19 | C18 | H29 | 108.5° | 108.5° |
| C18 | C19 | C20 | 110.1° | 110.1° |
| C18 | C19 | H30 | 109.3° | 109.3° |
| C18 | C19 | H31 | 109.3° | 109.3° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| C20 | C19 | H30 | 109.3° | 109.3° |
| C20 | C19 | H31 | 109.3° | 109.3° |
| C19 | C20 | N6 | 111.8° | 111.8° |
| C19 | C20 | H32 | 108.9° | 108.9° |
| C19 | C20 | H33 | 108.9° | 108.9° |
| H30 | C19 | H31 | 109.5° | 109.5° |
| N6 | C20 | H32 | 108.9° | 108.9° |
| N6 | C20 | H33 | 108.9° | 108.9° |
| C20 | N6 | C21 | 124.0° | 124.0° |
| C20 | N6 | H34 | 118.0° | 118.0° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| C21 | N6 | H34 | 118.1° | 118.1° |
| N6 | C21 | N7 | 120.5° | 120.5° |
| N6 | C21 | N8 | 119.8° | 119.8° |
| N7 | C21 | N8 | 119.8° | 119.8° |
| C21 | N7 | H35 | 120.0° | 120.0° |
| C21 | N7 | H36 | 120.0° | 120.0° |
| C21 | N8 | H37 | 120.0° | 120.0° |
| C21 | N8 | H38 | 120.0° | 120.0° |
| H35 | N7 | H36 | 120.0° | 120.0° |
| H37 | N8 | H38 | 120.0° | 120.0° |
| C22 | N9 | H39 | 118.8° | 118.8° |
| N9 | C22 | C23 | 110.6° | 110.6° |
| N9 | C22 | H40 | 109.2° | 109.2° |
| N9 | C22 | H41 | 109.2° | 109.2° |
| C22 | N9 | C17 | 122.5° | 122.5° |
| H39 | N9 | C17 | 118.7° | 118.7° |
| C23 | C22 | H40 | 109.2° | 109.2° |
| C23 | C22 | H41 | 109.2° | 109.2° |
| C22 | C23 | O6 | 120.4° | 120.4° |
| C22 | C23 | N10 | 116.8° | 116.8° |
| H40 | C22 | H41 | 109.5° | 109.5° |
| O6 | C23 | N10 | 122.8° | 122.8° |
| C24 | N10 | H42 | 119.0° | 119.0° |
| N10 | C24 | C25 | 115.9° | 115.9° |
| N10 | C24 | C26 | 108.1° | 108.1° |
| N10 | C24 | H43 | 107.8° | 107.8° |
| C24 | N10 | C23 | 122.0° | 122.0° |
| H42 | N10 | C23 | 119.0° | 119.0° |
| C25 | C24 | C26 | 110.9° | 110.9° |
| C25 | C24 | H43 | 106.8° | 106.8° |
| C24 | C25 | O7 | 120.4° | 120.4° |
| C24 | C25 | N11 | 117.1° | 117.1° |
| C26 | C24 | H43 | 107.0° | 107.0° |
| C24 | C26 | S3 | 111.7° | 111.7° |
| C24 | C26 | H44 | 108.9° | 108.9° |
| C24 | C26 | H45 | 108.9° | 108.9° |
| O7 | C25 | N11 | 122.4° | 122.4° |
| S3 | C26 | H44 | 108.9° | 108.9° |
| S3 | C26 | H45 | 108.9° | 108.9° |
| C26 | S3 | S1 | 106.9° | 106.9° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| C27 | N11 | H46 | 118.8° | 118.8° |
| N11 | C27 | C28 | 111.2° | 111.2° |
| N11 | C27 | C29 | 111.3° | 111.3° |
| N11 | C27 | H47 | 109.3° | 109.3° |
| C27 | N11 | C25 | 122.3° | 122.3° |
| H46 | N11 | C25 | 118.8° | 118.8° |
| C28 | C27 | C29 | 108.1° | 108.1° |
| C28 | C27 | H47 | 108.4° | 108.4° |
| C27 | C28 | O8 | 120.6° | 120.6° |
| C27 | C28 | N12 | 116.0° | 116.0° |
| C29 | C27 | H47 | 108.4° | 108.4° |
| C27 | C29 | C30 | 115.8° | 115.8° |
| C27 | C29 | H48 | 107.9° | 107.9° |
| C27 | C29 | H49 | 107.9° | 107.9° |
| O8 | C28 | N12 | 123.4° | 123.4° |
| C30 | C29 | H48 | 107.9° | 107.9° |
| C30 | C29 | H49 | 107.9° | 107.9° |
| C29 | C30 | C31 | 114.8° | 114.8° |
| C29 | C30 | H50 | 108.1° | 108.1° |
| C29 | C30 | H51 | 108.1° | 108.1° |
| H48 | C29 | H49 | 109.5° | 109.5° |
| C31 | C30 | H50 | 108.1° | 108.1° |
| C31 | C30 | H51 | 108.1° | 108.1° |
| C30 | C31 | O9 | 120.2° | 120.2° |
| C30 | C31 | O10 | 117.4° | 117.4° |
| H50 | C30 | H51 | 109.5° | 109.5° |
| O9 | C31 | O10 | 122.5° | 122.5° |
| C31 | O10 | H52 | 109.5° | 109.5° |
| C32 | N12 | H53 | 119.0° | 119.0° |
| N12 | C32 | C33 | 110.9° | 110.9° |
| N12 | C32 | C34 | 108.8° | 108.8° |
| N12 | C32 | H54 | 108.8° | 108.8° |
| C32 | N12 | C28 | 121.9° | 121.9° |
| H53 | N12 | C28 | 119.1° | 119.1° |
| C33 | C32 | C34 | 112.2° | 112.2° |
| C33 | C32 | H54 | 108.0° | 108.0° |
| C32 | C33 | O11 | 121.0° | 121.0° |
| C32 | C33 | N14 | 115.3° | 115.3° |
| C34 | C32 | H54 | 108.0° | 108.0° |
| C32 | C34 | C35 | 113.7° | 113.7° |
| C32 | C34 | H55 | 108.4° | 108.4° |
| C32 | C34 | H56 | 108.4° | 108.4° |
| O11 | C33 | N14 | 123.7° | 123.7° |
| C35 | C34 | H55 | 108.4° | 108.4° |
| C35 | C34 | H56 | 108.4° | 108.4° |
| C34 | C35 | O12 | 121.0° | 121.0° |
| C34 | C35 | N13 | 116.5° | 116.5° |
| H55 | C34 | H56 | 109.4° | 109.4° |
| O12 | C35 | N13 | 122.5° | 122.5° |
| C35 | N13 | H57 | 120.0° | 120.0° |
| C35 | N13 | H58 | 120.0° | 120.0° |
| H57 | N13 | H58 | 120.0° | 120.0° |
| C36 | N14 | H59 | 117.8° | 117.8° |
| N14 | C36 | C37 | 110.0° | 110.0° |
| N14 | C36 | C38 | 111.7° | 111.7° |
| N14 | C36 | H60 | 110.2° | 110.2° |
| C36 | N14 | C33 | 124.5° | 124.5° |
| H59 | N14 | C33 | 117.8° | 117.8° |
| C37 | C36 | C38 | 105.9° | 105.9° |
| C37 | C36 | H60 | 109.7° | 109.7° |
| C36 | C37 | O13 | 120.7° | 120.7° |
| C36 | C37 | N17 | 115.9° | 115.9° |
| C38 | C36 | H60 | 109.3° | 109.3° |
| C36 | C38 | C39 | 114.3° | 114.3° |
| C36 | C38 | H61 | 108.3° | 108.3° |
| C36 | C38 | H62 | 108.3° | 108.3° |
| O13 | C37 | N17 | 123.3° | 123.3° |
| C39 | C38 | H61 | 108.3° | 108.3° |
| C39 | C38 | H62 | 108.2° | 108.2° |
| C38 | C39 | N15 | 122.7° | 122.7° |
| C38 | C39 | C40 | 131.1° | 131.1° |
| H61 | C38 | H62 | 109.5° | 109.5° |
| N15 | C39 | C40 | 106.2° | 106.2° |
| C39 | N15 | C41 | 109.3° | 109.3° |
| C39 | N15 | H63 | 125.3° | 125.3° |
| C39 | C40 | N16 | 107.1° | 107.1° |
| C39 | C40 | H64 | 126.4° | 126.4° |
| C41 | N15 | H63 | 125.4° | 125.4° |
| N15 | C41 | N16 | 108.5° | 108.5° |
| N15 | C41 | H65 | 125.8° | 125.8° |
| N16 | C40 | H64 | 126.5° | 126.5° |
| C40 | N16 | C41 | 109.0° | 109.0° |
| C40 | N16 | H66 | 125.5° | 125.5° |
| N16 | C41 | H65 | 125.8° | 125.8° |
| C41 | N16 | H66 | 125.5° | 125.5° |
| C42 | N17 | H67 | 119.7° | 119.7° |
| N17 | C42 | C43 | 112.0° | 112.0° |
| N17 | C42 | C44 | 111.1° | 111.1° |
| N17 | C42 | H68 | 108.3° | 108.3° |
| C42 | N17 | C37 | 120.6° | 120.6° |
| H67 | N17 | C37 | 119.7° | 119.7° |
| C43 | C42 | C44 | 110.4° | 110.4° |
| C43 | C42 | H68 | 107.4° | 107.4° |
| C42 | C43 | O14 | 119.5° | 119.5° |
| C42 | C43 | N21 | 117.9° | 117.9° |
| C44 | C42 | H68 | 107.4° | 107.4° |
| C42 | C44 | C45 | 113.0° | 113.0° |
| C42 | C44 | H69 | 108.6° | 108.6° |
| C42 | C44 | H70 | 108.6° | 108.6° |
| O14 | C43 | N21 | 122.5° | 122.5° |
| C45 | C44 | H69 | 108.6° | 108.6° |
| C45 | C44 | H70 | 108.6° | 108.6° |
| C44 | C45 | C46 | 112.6° | 112.6° |
| C44 | C45 | H71 | 108.7° | 108.7° |
| C44 | C45 | H72 | 108.7° | 108.7° |
| H69 | C44 | H70 | 109.5° | 109.5° |
| C46 | C45 | H71 | 108.7° | 108.7° |
| C46 | C45 | H72 | 108.7° | 108.7° |
| C45 | C46 | N18 | 109.4° | 109.4° |
| C45 | C46 | H73 | 109.5° | 109.5° |
| C45 | C46 | H74 | 109.5° | 109.5° |
| H71 | C45 | H72 | 109.5° | 109.5° |
| N18 | C46 | H73 | 109.5° | 109.5° |
| N18 | C46 | H74 | 109.5° | 109.5° |
| C46 | N18 | C47 | 124.4° | 124.4° |
| C46 | N18 | H75 | 117.8° | 117.8° |
| H73 | C46 | H74 | 109.5° | 109.5° |
| C47 | N18 | H75 | 117.8° | 117.8° |
| N18 | C47 | N19 | 120.8° | 120.8° |
| N18 | C47 | N20 | 119.5° | 119.5° |
| N19 | C47 | N20 | 119.7° | 119.7° |
| C47 | N19 | H76 | 120.0° | 120.0° |
| C47 | N19 | H77 | 120.0° | 120.0° |
| C47 | N20 | H78 | 120.0° | 120.0° |
| C47 | N20 | H79 | 120.0° | 120.0° |
| H76 | N19 | H77 | 120.0° | 120.0° |
| H78 | N20 | H79 | 120.0° | 120.0° |
| C48 | N21 | H80 | 119.1° | 119.1° |
| N21 | C48 | C49 | 115.0° | 115.0° |
| N21 | C48 | C50 | 111.0° | 111.0° |
| N21 | C48 | H81 | 107.3° | 107.3° |
| C48 | N21 | C43 | 121.7° | 121.7° |
| H80 | N21 | C43 | 119.1° | 119.1° |
| C49 | C48 | C50 | 109.9° | 109.9° |
| C49 | C48 | H81 | 106.7° | 106.7° |
| C48 | C49 | O15 | 119.9° | 119.9° |
| C48 | C49 | N22 | 117.7° | 117.7° |
| C50 | C48 | H81 | 106.5° | 106.5° |
| C48 | C50 | S4 | 118.7° | 118.7° |
| C48 | C50 | H82 | 107.2° | 107.1° |
| C48 | C50 | H83 | 107.1° | 107.1° |
| O15 | C49 | N22 | 122.4° | 122.4° |
| S4 | C50 | H82 | 107.1° | 107.1° |
| S4 | C50 | H83 | 107.1° | 107.1° |
| C50 | S4 | S2 | 114.6° | 114.6° |
| H82 | C50 | H83 | 109.5° | 109.5° |
| C51 | N22 | H84 | 119.0° | 119.0° |
| N22 | C51 | C52 | 111.0° | 111.0° |
| N22 | C51 | C53 | 109.9° | 109.9° |
| N22 | C51 | H85 | 109.4° | 109.4° |
| C51 | N22 | C49 | 121.9° | 121.9° |
| H84 | N22 | C49 | 119.1° | 119.1° |
| C52 | C51 | C53 | 109.7° | 109.7° |
| C52 | C51 | H85 | 108.4° | 108.4° |
| C51 | C52 | O16 | 119.8° | 119.8° |
| C51 | C52 | N23 | 116.9° | 116.9° |
| C53 | C51 | H85 | 108.4° | 108.4° |
| C51 | C53 | C54 | 118.4° | 118.4° |
| C51 | C53 | H86 | 107.2° | 107.2° |
| C51 | C53 | H87 | 107.2° | 107.2° |
| O16 | C52 | N23 | 123.3° | 123.3° |
| C54 | C53 | H86 | 107.2° | 107.2° |
| C54 | C53 | H87 | 107.2° | 107.2° |
| C53 | C54 | C55 | 112.0° | 112.0° |
| C53 | C54 | C56 | 110.2° | 110.2° |
| C53 | C54 | H88 | 108.1° | 108.1° |
| H86 | C53 | H87 | 109.4° | 109.4° |
| C55 | C54 | C56 | 109.8° | 109.8° |
| C55 | C54 | H88 | 108.4° | 108.4° |
| C54 | C55 | H89 | 109.5° | 109.5° |
| C54 | C55 | H90 | 109.5° | 109.5° |
| C54 | C55 | H91 | 109.5° | 109.5° |
| C56 | C54 | H88 | 108.2° | 108.2° |
| C54 | C56 | H92 | 109.5° | 109.5° |
| C54 | C56 | H93 | 109.5° | 109.5° |
| C54 | C56 | H94 | 109.5° | 109.5° |
| H89 | C55 | H90 | 109.4° | 109.4° |
| H89 | C55 | H91 | 109.5° | 109.5° |
| H90 | C55 | H91 | 109.5° | 109.5° |
| H92 | C56 | H93 | 109.5° | 109.4° |
| H92 | C56 | H94 | 109.5° | 109.5° |
| H93 | C56 | H94 | 109.4° | 109.5° |
| H95 | N23 | H96 | 120.0° | 120.0° |
| H95 | N23 | C52 | 120.0° | 120.0° |
| H96 | N23 | C52 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | C2 | H3 | 120.5° | 120.4° |
| N1 | C1 | C2 | H4 | 120.4° | 120.4° |
| N1 | C1 | H3 | H4 | 118.7° | 118.6° |
| N1 | C1 | C2 | O1 | 83.6° | 83.6° |
| N1 | C1 | C2 | N2 | 94.9° | 94.9° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | H3 | 59.5° | 59.6° |
| H1 | N1 | C1 | H4 | 59.6° | 59.5° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | H3 | 60.5° | 60.5° |
| H2 | N1 | C1 | H4 | 179.6° | 179.6° |
| C2 | C1 | H3 | H4 | 118.6° | 118.7° |
| C1 | C2 | O1 | N2 | 178.4° | 178.4° |
| C1 | C2 | N2 | C3 | 169.8° | 169.8° |
| C1 | C2 | N2 | H5 | 10.2° | 10.2° |
| H3 | C1 | C2 | O1 | 36.9° | 36.8° |
| H3 | C1 | C2 | N2 | 144.6° | 144.7° |
| H4 | C1 | C2 | O1 | 156.0° | 156.0° |
| H4 | C1 | C2 | N2 | 25.5° | 25.5° |
| O1 | C2 | N2 | C3 | 11.8° | 11.8° |
| O1 | C2 | N2 | H5 | 168.3° | 168.3° |
| O2 | C7 | C3 | N3 | 179.8° | 179.8° |
| O2 | C7 | C3 | C4 | 40.7° | 40.7° |
| O2 | C7 | C3 | N2 | 76.8° | 76.8° |
| O2 | C7 | C3 | H6 | 165.1° | 165.1° |
| O2 | C7 | N3 | C8 | 1.4° | 1.4° |
| O2 | C7 | N3 | H12 | 178.6° | 178.6° |
| C7 | C3 | C4 | C5 | 62.5° | 62.5° |
| C7 | C3 | C4 | N2 | 112.5° | 112.5° |
| C7 | C3 | C4 | H6 | 125.1° | 125.1° |
| C7 | C3 | N2 | H6 | 119.1° | 119.1° |
| C7 | C3 | N2 | H5 | 87.9° | 87.9° |
| C7 | C3 | C4 | H7 | 58.3° | 58.3° |
| C7 | C3 | C4 | H8 | 176.7° | 176.7° |
| C3 | C7 | N3 | C8 | 178.8° | 178.8° |
| C3 | C7 | N3 | H12 | 1.2° | 1.1° |
| C7 | C3 | N2 | C2 | 92.1° | 92.1° |
| S2 | C5 | C4 | C6 | 128.6° | 128.6° |
| S2 | C5 | C4 | H9 | 114.9° | 114.9° |
| S2 | C5 | C6 | H9 | 113.8° | 113.8° |
| S2 | C5 | C4 | C3 | 148.8° | 148.8° |
| S2 | C5 | C6 | S1 | 70.5° | 70.5° |
| S2 | C5 | C4 | H7 | 28.0° | 28.0° |
| S2 | C5 | C4 | H8 | 90.4° | 90.4° |
| S2 | C5 | C6 | H10 | 169.0° | 169.0° |
| S2 | C5 | C6 | H11 | 49.9° | 49.9° |
| C5 | S2 | S4 | C50 | 94.3° | 94.3° |
| C4 | C5 | C6 | H9 | 116.9° | 116.9° |
| C5 | C4 | C3 | H7 | 120.8° | 120.8° |
| C5 | C4 | C3 | H8 | 120.8° | 120.8° |
| C5 | C4 | C3 | N2 | 175.0° | 175.0° |
| C4 | C5 | C6 | S1 | 160.2° | 160.2° |
| C5 | C4 | C3 | H6 | 62.6° | 62.6° |
| C5 | C4 | H7 | H8 | 117.5° | 117.5° |
| C4 | C5 | C6 | H10 | 39.7° | 39.7° |
| C4 | C5 | C6 | H11 | 79.4° | 79.4° |
| C4 | C5 | S2 | S4 | 62.9° | 62.9° |
| C6 | C5 | C4 | C3 | 82.6° | 82.6° |
| C5 | C6 | S1 | H10 | 120.5° | 120.5° |
| C5 | C6 | S1 | H11 | 120.4° | 120.4° |
| C6 | C5 | C4 | H7 | 156.6° | 156.6° |
| C6 | C5 | C4 | H8 | 38.2° | 38.2° |
| C5 | C6 | H10 | H11 | 118.6° | 118.6° |
| C5 | C6 | S1 | S3 | 56.2° | 56.2° |
| C6 | C5 | S2 | S4 | 66.2° | 66.2° |
| C4 | C3 | N2 | H6 | 122.5° | 122.5° |
| C4 | C3 | N2 | H5 | 30.4° | 30.4° |
| C3 | C4 | H7 | H8 | 117.5° | 117.5° |
| C3 | C4 | C5 | H9 | 33.9° | 33.9° |
| C4 | C3 | N2 | C2 | 149.5° | 149.5° |
| C4 | C3 | C7 | N3 | 139.0° | 139.0° |
| C3 | N2 | H5 | C2 | 180.0° | 180.0° |
| N2 | C3 | C4 | H7 | 54.2° | 54.2° |
| N2 | C3 | C4 | H8 | 64.2° | 64.2° |
| N2 | C3 | C7 | N3 | 103.4° | 103.4° |
| S1 | C6 | C5 | H9 | 43.3° | 43.3° |
| S1 | C6 | H10 | H11 | 118.6° | 118.6° |
| C6 | S1 | S3 | C26 | 100.2° | 100.2° |
| H5 | N2 | C3 | H6 | 153.0° | 153.0° |
| H6 | C3 | C4 | H7 | 176.6° | 176.6° |
| H6 | C3 | C4 | H8 | 58.2° | 58.2° |
| H6 | C3 | N2 | C2 | 27.0° | 27.0° |
| H6 | C3 | C7 | N3 | 14.7° | 14.7° |
| H7 | C4 | C5 | H9 | 86.9° | 86.9° |
| H8 | C4 | C5 | H9 | 154.7° | 154.7° |
| H9 | C5 | C6 | H10 | 77.2° | 77.2° |
| H9 | C5 | C6 | H11 | 163.7° | 163.7° |
| H9 | C5 | S2 | S4 | 179.1° | 179.1° |
| H10 | C6 | S1 | S3 | 64.3° | 64.3° |
| H11 | C6 | S1 | S3 | 176.6° | 176.6° |
| C8 | N3 | H12 | C7 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 119.8° | 119.8° |
| N3 | C8 | C9 | H13 | 122.1° | 122.1° |
| N3 | C8 | C10 | H13 | 121.1° | 121.1° |
| N3 | C8 | C9 | O3 | 28.6° | 28.6° |
| N3 | C8 | C10 | C11 | 82.2° | 82.2° |
| N3 | C8 | C10 | H14 | 39.5° | 39.5° |
| N3 | C8 | C10 | H15 | 156.1° | 156.1° |
| N3 | C8 | C9 | N4 | 152.8° | 152.8° |
| H12 | N3 | C8 | C9 | 41.2° | 41.3° |
| H12 | N3 | C8 | C10 | 76.5° | 76.5° |
| H12 | N3 | C8 | H13 | 162.9° | 162.9° |
| C9 | C8 | C10 | H13 | 118.1° | 118.2° |
| C8 | C9 | O3 | N4 | 178.5° | 178.5° |
| C9 | C8 | C10 | C11 | 157.0° | 157.0° |
| C9 | C8 | C10 | H14 | 81.3° | 81.3° |
| C9 | C8 | C10 | H15 | 35.3° | 35.3° |
| C8 | C9 | N4 | C14 | 166.2° | 166.2° |
| C8 | C9 | N4 | H23 | 13.8° | 13.8° |
| C9 | C8 | N3 | C7 | 138.8° | 138.8° |
| C10 | C8 | C9 | O3 | 91.2° | 91.2° |
| C8 | C10 | C11 | H14 | 121.7° | 121.7° |
| C8 | C10 | C11 | H15 | 121.7° | 121.7° |
| C8 | C10 | H14 | H15 | 114.6° | 114.6° |
| C8 | C10 | C11 | C12 | 171.4° | 171.4° |
| C8 | C10 | C11 | C13 | 68.6° | 68.6° |
| C8 | C10 | C11 | H16 | 52.6° | 52.6° |
| C10 | C8 | N3 | C7 | 103.5° | 103.5° |
| C10 | C8 | C9 | N4 | 87.4° | 87.4° |
| H13 | C8 | C9 | O3 | 150.6° | 150.6° |
| H13 | C8 | C10 | C11 | 38.9° | 38.9° |
| H13 | C8 | C10 | H14 | 160.6° | 160.5° |
| H13 | C8 | C10 | H15 | 82.8° | 82.8° |
| H13 | C8 | N3 | C7 | 17.1° | 17.1° |
| H13 | C8 | C9 | N4 | 30.7° | 30.7° |
| O3 | C9 | N4 | C14 | 12.4° | 12.4° |
| O3 | C9 | N4 | H23 | 167.6° | 167.6° |
| C11 | C10 | H14 | H15 | 114.7° | 114.7° |
| C10 | C11 | C12 | C13 | 120.3° | 120.3° |
| C10 | C11 | C12 | H16 | 118.7° | 118.7° |
| C10 | C11 | C13 | H16 | 121.2° | 121.2° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | H18 | 60.0° | 60.0° |
| C10 | C11 | C12 | H19 | 60.0° | 60.0° |
| C10 | C11 | C13 | H20 | 180.0° | 180.0° |
| C10 | C11 | C13 | H21 | 60.0° | 60.0° |
| C10 | C11 | C13 | H22 | 60.0° | 60.0° |
| H14 | C10 | C11 | C12 | 49.8° | 49.8° |
| H14 | C10 | C11 | C13 | 169.7° | 169.7° |
| H14 | C10 | C11 | H16 | 69.0° | 69.0° |
| H15 | C10 | C11 | C12 | 66.9° | 66.9° |
| H15 | C10 | C11 | C13 | 53.1° | 53.1° |
| H15 | C10 | C11 | H16 | 174.3° | 174.3° |
| C12 | C11 | C13 | H16 | 121.0° | 121.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C13 | H20 | 62.1° | 62.1° |
| C12 | C11 | C13 | H21 | 57.9° | 57.9° |
| C12 | C11 | C13 | H22 | 177.9° | 177.9° |
| C13 | C11 | C12 | H17 | 59.7° | 59.7° |
| C13 | C11 | C12 | H18 | 179.7° | 179.7° |
| C13 | C11 | C12 | H19 | 60.3° | 60.3° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C11 | C13 | H20 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 61.2° | 61.3° |
| H16 | C11 | C12 | H18 | 58.7° | 58.7° |
| H16 | C11 | C12 | H19 | 178.7° | 178.7° |
| H16 | C11 | C13 | H20 | 58.8° | 58.8° |
| H16 | C11 | C13 | H21 | 178.8° | 178.8° |
| H16 | C11 | C13 | H22 | 61.2° | 61.2° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C13 | H21 | H22 | 119.9° | 119.9° |
| C14 | N4 | H23 | C9 | 180.0° | 180.0° |
| N4 | C14 | C15 | H24 | 120.7° | 120.7° |
| N4 | C14 | C15 | H25 | 120.7° | 120.7° |
| N4 | C14 | H24 | H25 | 117.8° | 117.8° |
| N4 | C14 | C15 | O4 | 18.8° | 18.8° |
| N4 | C14 | C15 | N5 | 162.8° | 162.8° |
| H23 | N4 | C14 | C15 | 87.5° | 87.5° |
| H23 | N4 | C14 | H24 | 33.3° | 33.3° |
| H23 | N4 | C14 | H25 | 151.8° | 151.8° |
| C15 | C14 | H24 | H25 | 117.8° | 117.8° |
| C14 | C15 | O4 | N5 | 178.2° | 178.2° |
| C14 | C15 | N5 | C16 | 176.3° | 176.3° |
| C14 | C15 | N5 | H26 | 3.7° | 3.7° |
| C15 | C14 | N4 | C9 | 92.5° | 92.5° |
| H24 | C14 | C15 | O4 | 101.9° | 101.9° |
| H24 | C14 | N4 | C9 | 146.7° | 146.7° |
| H24 | C14 | C15 | N5 | 76.4° | 76.4° |
| H25 | C14 | C15 | O4 | 139.6° | 139.6° |
| H25 | C14 | N4 | C9 | 28.2° | 28.2° |
| H25 | C14 | C15 | N5 | 42.1° | 42.1° |
| O4 | C15 | N5 | C16 | 5.4° | 5.4° |
| O4 | C15 | N5 | H26 | 174.6° | 174.6° |
| C16 | N5 | H26 | C15 | 180.0° | 180.0° |
| N5 | C16 | C17 | C18 | 121.1° | 121.1° |
| N5 | C16 | C17 | H27 | 120.7° | 120.7° |
| N5 | C16 | C18 | H27 | 120.6° | 120.6° |
| N5 | C16 | C17 | O5 | 53.6° | 53.6° |
| N5 | C16 | C18 | C19 | 69.8° | 69.8° |
| N5 | C16 | C18 | H28 | 50.7° | 50.7° |
| N5 | C16 | C18 | H29 | 169.6° | 169.6° |
| N5 | C16 | C17 | N9 | 127.0° | 127.0° |
| H26 | N5 | C16 | C17 | 120.6° | 120.6° |
| H26 | N5 | C16 | C18 | 1.0° | 1.0° |
| H26 | N5 | C16 | H27 | 119.2° | 119.2° |
| C17 | C16 | C18 | H27 | 118.2° | 118.2° |
| C16 | C17 | O5 | N9 | 179.3° | 179.3° |
| C17 | C16 | C18 | C19 | 169.0° | 169.0° |
| C17 | C16 | C18 | H28 | 70.4° | 70.4° |
| C17 | C16 | C18 | H29 | 48.5° | 48.5° |
| C16 | C17 | N9 | C22 | 177.6° | 177.6° |
| C16 | C17 | N9 | H39 | 2.4° | 2.4° |
| C17 | C16 | N5 | C15 | 59.4° | 59.4° |
| C18 | C16 | C17 | O5 | 67.4° | 67.4° |
| C16 | C18 | C19 | H28 | 120.5° | 120.5° |
| C16 | C18 | C19 | H29 | 120.5° | 120.5° |
| C16 | C18 | H28 | H29 | 118.3° | 118.3° |
| C16 | C18 | C19 | C20 | 167.2° | 167.2° |
| C16 | C18 | C19 | H30 | 72.6° | 72.6° |
| C16 | C18 | C19 | H31 | 47.2° | 47.2° |
| C18 | C16 | N5 | C15 | 179.0° | 179.0° |
| C18 | C16 | C17 | N9 | 111.9° | 111.9° |
| H27 | C16 | C17 | O5 | 174.3° | 174.3° |
| H27 | C16 | C18 | C19 | 50.8° | 50.8° |
| H27 | C16 | C18 | H28 | 171.3° | 171.3° |
| H27 | C16 | C18 | H29 | 69.8° | 69.8° |
| H27 | C16 | N5 | C15 | 60.8° | 60.8° |
| H27 | C16 | C17 | N9 | 6.3° | 6.3° |
| O5 | C17 | N9 | C22 | 3.1° | 3.1° |
| O5 | C17 | N9 | H39 | 176.9° | 176.9° |
| C19 | C18 | H28 | H29 | 118.3° | 118.3° |
| C18 | C19 | C20 | H30 | 120.1° | 120.1° |
| C18 | C19 | C20 | H31 | 120.1° | 120.1° |
| C18 | C19 | H30 | H31 | 119.7° | 119.7° |
| C18 | C19 | C20 | N6 | 74.2° | 74.2° |
| C18 | C19 | C20 | H32 | 46.1° | 46.1° |
| C18 | C19 | C20 | H33 | 165.4° | 165.4° |
| H28 | C18 | C19 | C20 | 46.7° | 46.7° |
| H28 | C18 | C19 | H30 | 166.8° | 166.8° |
| H28 | C18 | C19 | H31 | 73.4° | 73.4° |
| H29 | C18 | C19 | C20 | 72.2° | 72.2° |
| H29 | C18 | C19 | H30 | 47.9° | 47.9° |
| H29 | C18 | C19 | H31 | 167.7° | 167.7° |
| C20 | C19 | H30 | H31 | 119.7° | 119.7° |
| C19 | C20 | N6 | H32 | 120.4° | 120.3° |
| C19 | C20 | N6 | H33 | 120.4° | 120.4° |
| C19 | C20 | H32 | H33 | 118.9° | 118.9° |
| C19 | C20 | N6 | C21 | 169.3° | 169.3° |
| C19 | C20 | N6 | H34 | 10.7° | 10.7° |
| H30 | C19 | C20 | N6 | 165.7° | 165.7° |
| H30 | C19 | C20 | H32 | 74.0° | 74.0° |
| H30 | C19 | C20 | H33 | 45.3° | 45.3° |
| H31 | C19 | C20 | N6 | 45.9° | 45.9° |
| H31 | C19 | C20 | H32 | 166.2° | 166.2° |
| H31 | C19 | C20 | H33 | 74.5° | 74.5° |
| N6 | C20 | H32 | H33 | 118.9° | 118.9° |
| C20 | N6 | C21 | H34 | 180.0° | 180.0° |
| C20 | N6 | C21 | N7 | 1.0° | 1.0° |
| C20 | N6 | C21 | N8 | 179.6° | 179.6° |
| H32 | C20 | N6 | C21 | 70.3° | 70.3° |
| H32 | C20 | N6 | H34 | 109.7° | 109.6° |
| H33 | C20 | N6 | C21 | 49.0° | 49.0° |
| H33 | C20 | N6 | H34 | 131.0° | 131.0° |
| N6 | C21 | N7 | N8 | 179.5° | 179.5° |
| N6 | C21 | N7 | H35 | 179.4° | 179.4° |
| N6 | C21 | N7 | H36 | 0.5° | 0.5° |
| N6 | C21 | N8 | H37 | 179.5° | 179.5° |
| N6 | C21 | N8 | H38 | 0.5° | 0.5° |
| H34 | N6 | C21 | N7 | 179.0° | 179.0° |
| H34 | N6 | C21 | N8 | 0.4° | 0.4° |
| C21 | N7 | H35 | H36 | 179.9° | 179.9° |
| N7 | C21 | N8 | H37 | 0.0° | 0.0° |
| N7 | C21 | N8 | H38 | 180.0° | 180.0° |
| N8 | C21 | N7 | H35 | 0.0° | 0.0° |
| N8 | C21 | N7 | H36 | 180.0° | 180.0° |
| C21 | N8 | H37 | H38 | 180.0° | 180.0° |
| C22 | N9 | H39 | C17 | 180.0° | 180.0° |
| N9 | C22 | C23 | H40 | 120.2° | 120.2° |
| N9 | C22 | C23 | H41 | 120.2° | 120.2° |
| N9 | C22 | H40 | H41 | 119.5° | 119.5° |
| N9 | C22 | C23 | O6 | 162.8° | 162.8° |
| N9 | C22 | C23 | N10 | 15.1° | 15.1° |
| H39 | N9 | C22 | C23 | 68.4° | 68.4° |
| H39 | N9 | C22 | H40 | 51.7° | 51.7° |
| H39 | N9 | C22 | H41 | 171.4° | 171.4° |
| C23 | C22 | H40 | H41 | 119.5° | 119.5° |
| C22 | C23 | O6 | N10 | 177.8° | 177.8° |
| C22 | C23 | N10 | C24 | 170.8° | 170.8° |
| C22 | C23 | N10 | H42 | 9.2° | 9.2° |
| C23 | C22 | N9 | C17 | 111.6° | 111.6° |
| H40 | C22 | C23 | O6 | 42.6° | 42.6° |
| H40 | C22 | N9 | C17 | 128.3° | 128.3° |
| H40 | C22 | C23 | N10 | 135.3° | 135.3° |
| H41 | C22 | C23 | O6 | 77.1° | 77.0° |
| H41 | C22 | N9 | C17 | 8.6° | 8.6° |
| H41 | C22 | C23 | N10 | 105.1° | 105.1° |
| O6 | C23 | N10 | C24 | 11.4° | 11.4° |
| O6 | C23 | N10 | H42 | 168.6° | 168.6° |
| C24 | N10 | H42 | C23 | 180.0° | 180.0° |
| N10 | C24 | C25 | C26 | 123.7° | 123.7° |
| N10 | C24 | C25 | H43 | 120.1° | 120.1° |
| N10 | C24 | C26 | H43 | 115.8° | 115.8° |
| N10 | C24 | C25 | O7 | 178.4° | 178.4° |
| N10 | C24 | C26 | S3 | 56.6° | 56.6° |
| N10 | C24 | C26 | H44 | 63.8° | 63.8° |
| N10 | C24 | C26 | H45 | 176.9° | 176.9° |
| N10 | C24 | C25 | N11 | 4.8° | 4.8° |
| H42 | N10 | C24 | C25 | 60.3° | 60.3° |
| H42 | N10 | C24 | C26 | 64.9° | 64.8° |
| H42 | N10 | C24 | H43 | 179.8° | 179.8° |
| C25 | C24 | C26 | H43 | 116.1° | 116.1° |
| C24 | C25 | O7 | N11 | 176.6° | 176.6° |
| C25 | C24 | C26 | S3 | 175.3° | 175.3° |
| C25 | C24 | C26 | H44 | 64.3° | 64.3° |
| C25 | C24 | C26 | H45 | 55.0° | 55.0° |
| C24 | C25 | N11 | C27 | 172.9° | 172.9° |
| C24 | C25 | N11 | H46 | 7.1° | 7.1° |
| C25 | C24 | N10 | C23 | 119.7° | 119.7° |
| C26 | C24 | C25 | O7 | 54.7° | 54.7° |
| C24 | C26 | S3 | H44 | 120.4° | 120.4° |
| C24 | C26 | S3 | H45 | 120.3° | 120.3° |
| C24 | C26 | H44 | H45 | 119.0° | 119.0° |
| C24 | C26 | S3 | S1 | 63.2° | 63.2° |
| C26 | C24 | N10 | C23 | 115.1° | 115.1° |
| C26 | C24 | C25 | N11 | 128.5° | 128.5° |
| H43 | C24 | C25 | O7 | 61.5° | 61.5° |
| H43 | C24 | C26 | S3 | 59.3° | 59.3° |
| H43 | C24 | C26 | H44 | 179.6° | 179.6° |
| H43 | C24 | C26 | H45 | 61.1° | 61.1° |
| H43 | C24 | N10 | C23 | 0.2° | 0.2° |
| H43 | C24 | C25 | N11 | 115.2° | 115.2° |
| O7 | C25 | N11 | C27 | 3.8° | 3.8° |
| O7 | C25 | N11 | H46 | 176.2° | 176.2° |
| S3 | C26 | H44 | H45 | 119.0° | 119.0° |
| H44 | C26 | S3 | S1 | 176.5° | 176.5° |
| H45 | C26 | S3 | S1 | 57.1° | 57.1° |
| C27 | N11 | H46 | C25 | 180.0° | 180.0° |
| N11 | C27 | C28 | C29 | 122.5° | 122.5° |
| N11 | C27 | C28 | H47 | 120.2° | 120.2° |
| N11 | C27 | C29 | H47 | 120.2° | 120.2° |
| N11 | C27 | C28 | O8 | 40.5° | 40.5° |
| N11 | C27 | C29 | C30 | 65.2° | 65.2° |
| N11 | C27 | C29 | H48 | 55.7° | 55.7° |
| N11 | C27 | C29 | H49 | 173.8° | 173.8° |
| N11 | C27 | C28 | N12 | 139.1° | 139.1° |
| H46 | N11 | C27 | C28 | 126.2° | 126.2° |
| H46 | N11 | C27 | C29 | 5.6° | 5.6° |
| H46 | N11 | C27 | H47 | 114.1° | 114.1° |
| C28 | C27 | C29 | H47 | 117.4° | 117.4° |
| C27 | C28 | O8 | N12 | 179.6° | 179.6° |
| C28 | C27 | C29 | C30 | 172.4° | 172.4° |
| C28 | C27 | C29 | H48 | 66.7° | 66.7° |
| C28 | C27 | C29 | H49 | 51.4° | 51.4° |
| C27 | C28 | N12 | C32 | 169.3° | 169.3° |
| C27 | C28 | N12 | H53 | 10.6° | 10.6° |
| C28 | C27 | N11 | C25 | 53.8° | 53.8° |
| C29 | C27 | C28 | O8 | 81.9° | 81.9° |
| C27 | C29 | C30 | H48 | 120.9° | 120.9° |
| C27 | C29 | C30 | H49 | 121.0° | 121.0° |
| C27 | C29 | H48 | H49 | 117.1° | 117.1° |
| C27 | C29 | C30 | C31 | 86.0° | 86.0° |
| C27 | C29 | C30 | H50 | 153.3° | 153.3° |
| C27 | C29 | C30 | H51 | 34.8° | 34.8° |
| C29 | C27 | N11 | C25 | 174.4° | 174.4° |
| C29 | C27 | C28 | N12 | 98.4° | 98.4° |
| H47 | C27 | C28 | O8 | 160.7° | 160.7° |
| H47 | C27 | C29 | C30 | 55.0° | 55.0° |
| H47 | C27 | C29 | H48 | 175.9° | 175.9° |
| H47 | C27 | C29 | H49 | 65.9° | 65.9° |
| H47 | C27 | N11 | C25 | 65.9° | 65.9° |
| H47 | C27 | C28 | N12 | 18.9° | 18.9° |
| O8 | C28 | N12 | C32 | 11.0° | 11.0° |
| O8 | C28 | N12 | H53 | 169.0° | 169.0° |
| C30 | C29 | H48 | H49 | 117.1° | 117.1° |
| C29 | C30 | C31 | H50 | 120.8° | 120.8° |
| C29 | C30 | C31 | H51 | 120.8° | 120.8° |
| C29 | C30 | H50 | H51 | 117.6° | 117.6° |
| C29 | C30 | C31 | O9 | 10.1° | 10.1° |
| C29 | C30 | C31 | O10 | 169.4° | 169.4° |
| H48 | C29 | C30 | C31 | 34.9° | 34.9° |
| H48 | C29 | C30 | H50 | 85.8° | 85.8° |
| H48 | C29 | C30 | H51 | 155.7° | 155.7° |
| H49 | C29 | C30 | C31 | 153.1° | 153.1° |
| H49 | C29 | C30 | H50 | 32.3° | 32.3° |
| H49 | C29 | C30 | H51 | 86.2° | 86.2° |
| C31 | C30 | H50 | H51 | 117.6° | 117.6° |
| C30 | C31 | O9 | O10 | 179.4° | 179.4° |
| C30 | C31 | O10 | H52 | 179.5° | 179.4° |
| H50 | C30 | C31 | O9 | 130.8° | 130.8° |
| H50 | C30 | C31 | O10 | 48.6° | 48.6° |
| H51 | C30 | C31 | O9 | 110.7° | 110.7° |
| H51 | C30 | C31 | O10 | 69.8° | 69.8° |
| O9 | C31 | O10 | H52 | 0.0° | 0.0° |
| C32 | N12 | H53 | C28 | 180.0° | 180.0° |
| N12 | C32 | C33 | C34 | 121.9° | 121.9° |
| N12 | C32 | C33 | H54 | 119.2° | 119.2° |
| N12 | C32 | C34 | H54 | 118.0° | 118.0° |
| N12 | C32 | C33 | O11 | 139.3° | 139.3° |
| N12 | C32 | C34 | C35 | 164.7° | 164.7° |
| N12 | C32 | C34 | H55 | 44.1° | 44.1° |
| N12 | C32 | C34 | H56 | 74.6° | 74.6° |
| N12 | C32 | C33 | N14 | 39.3° | 39.3° |
| H53 | N12 | C32 | C33 | 120.1° | 120.1° |
| H53 | N12 | C32 | C34 | 116.0° | 116.0° |
| H53 | N12 | C32 | H54 | 1.4° | 1.4° |
| C33 | C32 | C34 | H54 | 118.9° | 118.9° |
| C32 | C33 | O11 | N14 | 178.5° | 178.5° |
| C33 | C32 | C34 | C35 | 72.2° | 72.2° |
| C33 | C32 | C34 | H55 | 167.2° | 167.2° |
| C33 | C32 | C34 | H56 | 48.5° | 48.5° |
| C32 | C33 | N14 | C36 | 175.9° | 175.9° |
| C32 | C33 | N14 | H59 | 4.1° | 4.1° |
| C33 | C32 | N12 | C28 | 59.9° | 59.9° |
| C34 | C32 | C33 | O11 | 17.4° | 17.4° |
| C32 | C34 | C35 | H55 | 120.6° | 120.6° |
| C32 | C34 | C35 | H56 | 120.6° | 120.6° |
| C32 | C34 | H55 | H56 | 118.1° | 118.1° |
| C32 | C34 | C35 | O12 | 41.2° | 41.2° |
| C32 | C34 | C35 | N13 | 138.9° | 138.9° |
| C34 | C32 | N12 | C28 | 63.9° | 63.9° |
| C34 | C32 | C33 | N14 | 161.2° | 161.2° |
| H54 | C32 | C33 | O11 | 101.5° | 101.6° |
| H54 | C32 | C34 | C35 | 46.8° | 46.8° |
| H54 | C32 | C34 | H55 | 73.9° | 73.8° |
| H54 | C32 | C34 | H56 | 167.4° | 167.4° |
| H54 | C32 | N12 | C28 | 178.6° | 178.6° |
| H54 | C32 | C33 | N14 | 79.9° | 79.9° |
| O11 | C33 | N14 | C36 | 5.5° | 5.5° |
| O11 | C33 | N14 | H59 | 174.5° | 174.5° |
| C35 | C34 | H55 | H56 | 118.1° | 118.1° |
| C34 | C35 | O12 | N13 | 179.9° | 179.9° |
| C34 | C35 | N13 | H57 | 179.8° | 179.8° |
| C34 | C35 | N13 | H58 | 0.1° | 0.1° |
| H55 | C34 | C35 | O12 | 79.4° | 79.4° |
| H55 | C34 | C35 | N13 | 100.5° | 100.5° |
| H56 | C34 | C35 | O12 | 161.9° | 161.9° |
| H56 | C34 | C35 | N13 | 18.3° | 18.3° |
| O12 | C35 | N13 | H57 | 0.0° | 0.0° |
| O12 | C35 | N13 | H58 | 180.0° | 180.0° |
| C35 | N13 | H57 | H58 | 180.0° | 180.0° |
| C36 | N14 | H59 | C33 | 180.0° | 180.0° |
| N14 | C36 | C37 | C38 | 120.8° | 120.8° |
| N14 | C36 | C37 | H60 | 121.4° | 121.4° |
| N14 | C36 | C38 | H60 | 122.2° | 122.2° |
| N14 | C36 | C37 | O13 | 39.1° | 39.1° |
| N14 | C36 | C38 | C39 | 85.0° | 85.0° |
| N14 | C36 | C38 | H61 | 35.7° | 35.7° |
| N14 | C36 | C38 | H62 | 154.3° | 154.3° |
| N14 | C36 | C37 | N17 | 144.2° | 144.2° |
| H59 | N14 | C36 | C37 | 65.9° | 65.9° |
| H59 | N14 | C36 | C38 | 51.3° | 51.3° |
| H59 | N14 | C36 | H60 | 173.0° | 173.0° |
| C37 | C36 | C38 | H60 | 118.0° | 118.0° |
| C36 | C37 | O13 | N17 | 176.4° | 176.4° |
| C37 | C36 | C38 | C39 | 155.3° | 155.3° |
| C37 | C36 | C38 | H61 | 84.0° | 84.0° |
| C37 | C36 | C38 | H62 | 34.6° | 34.6° |
| C36 | C37 | N17 | C42 | 172.0° | 172.0° |
| C36 | C37 | N17 | H67 | 8.0° | 8.0° |
| C37 | C36 | N14 | C33 | 114.1° | 114.1° |
| C38 | C36 | C37 | O13 | 81.7° | 81.7° |
| C36 | C38 | C39 | H61 | 120.7° | 120.7° |
| C36 | C38 | C39 | H62 | 120.7° | 120.7° |
| C36 | C38 | H61 | H62 | 117.8° | 117.8° |
| C36 | C38 | C39 | N15 | 61.9° | 61.9° |
| C36 | C38 | C39 | C40 | 119.2° | 119.2° |
| C38 | C36 | N14 | C33 | 128.7° | 128.7° |
| C38 | C36 | C37 | N17 | 95.0° | 95.0° |
| H60 | C36 | C37 | O13 | 160.5° | 160.5° |
| H60 | C36 | C38 | C39 | 37.3° | 37.3° |
| H60 | C36 | C38 | H61 | 158.0° | 158.0° |
| H60 | C36 | C38 | H62 | 83.4° | 83.4° |
| H60 | C36 | N14 | C33 | 7.0° | 7.0° |
| H60 | C36 | C37 | N17 | 22.8° | 22.8° |
| O13 | C37 | N17 | C42 | 4.5° | 4.5° |
| O13 | C37 | N17 | H67 | 175.5° | 175.5° |
| C39 | C38 | H61 | H62 | 117.8° | 117.8° |
| C38 | C39 | N15 | C40 | 179.1° | 179.1° |
| C38 | C39 | N15 | C41 | 179.3° | 179.3° |
| C38 | C39 | N15 | H63 | 0.7° | 0.7° |
| C38 | C39 | C40 | N16 | 179.3° | 179.3° |
| C38 | C39 | C40 | H64 | 0.7° | 0.7° |
| H61 | C38 | C39 | N15 | 58.8° | 58.8° |
| H61 | C38 | C39 | C40 | 120.1° | 120.1° |
| H62 | C38 | C39 | N15 | 177.3° | 177.3° |
| H62 | C38 | C39 | C40 | 1.5° | 1.5° |
| C39 | N15 | C41 | H63 | 180.0° | 180.0° |
| N15 | C39 | C40 | N16 | 0.2° | 0.2° |
| N15 | C39 | C40 | H64 | 179.7° | 179.7° |
| C39 | N15 | C41 | N16 | 0.0° | 0.0° |
| C39 | N15 | C41 | H65 | 179.9° | 179.9° |
| C40 | C39 | N15 | C41 | 0.2° | 0.2° |
| C40 | C39 | N15 | H63 | 179.8° | 179.8° |
| C39 | C40 | N16 | H64 | 180.0° | 180.0° |
| C39 | C40 | N16 | C41 | 0.2° | 0.2° |
| C39 | C40 | N16 | H66 | 179.8° | 179.8° |
| N15 | C41 | N16 | C40 | 0.1° | 0.1° |
| N15 | C41 | N16 | H65 | 180.0° | 180.0° |
| N15 | C41 | N16 | H66 | 179.9° | 179.9° |
| H63 | N15 | C41 | N16 | 179.9° | 179.9° |
| H63 | N15 | C41 | H65 | 0.1° | 0.1° |
| C40 | N16 | C41 | H66 | 180.0° | 180.0° |
| C40 | N16 | C41 | H65 | 179.9° | 179.9° |
| H64 | C40 | N16 | C41 | 179.7° | 179.7° |
| H64 | C40 | N16 | H66 | 0.3° | 0.3° |
| H65 | C41 | N16 | H66 | 0.1° | 0.1° |
| C42 | N17 | H67 | C37 | 180.0° | 180.0° |
| N17 | C42 | C43 | C44 | 124.4° | 124.4° |
| N17 | C42 | C43 | H68 | 118.8° | 118.8° |
| N17 | C42 | C44 | H68 | 118.2° | 118.2° |
| N17 | C42 | C43 | O14 | 147.1° | 147.1° |
| N17 | C42 | C44 | C45 | 83.4° | 83.4° |
| N17 | C42 | C44 | H69 | 37.1° | 37.1° |
| N17 | C42 | C44 | H70 | 156.1° | 156.1° |
| N17 | C42 | C43 | N21 | 31.6° | 31.6° |
| H67 | N17 | C42 | C43 | 118.1° | 118.1° |
| H67 | N17 | C42 | C44 | 5.9° | 5.9° |
| H67 | N17 | C42 | H68 | 123.6° | 123.6° |
| C43 | C42 | C44 | H68 | 116.8° | 116.8° |
| C42 | C43 | O14 | N21 | 178.6° | 178.6° |
| C43 | C42 | C44 | C45 | 151.7° | 151.7° |
| C43 | C42 | C44 | H69 | 87.8° | 87.8° |
| C43 | C42 | C44 | H70 | 31.2° | 31.2° |
| C42 | C43 | N21 | C48 | 178.0° | 178.0° |
| C42 | C43 | N21 | H80 | 2.0° | 2.0° |
| C43 | C42 | N17 | C37 | 61.9° | 61.9° |
| C44 | C42 | C43 | O14 | 88.5° | 88.5° |
| C42 | C44 | C45 | H69 | 120.5° | 120.5° |
| C42 | C44 | C45 | H70 | 120.5° | 120.5° |
| C42 | C44 | H69 | H70 | 118.4° | 118.4° |
| C42 | C44 | C45 | C46 | 176.6° | 176.6° |
| C42 | C44 | C45 | H71 | 62.9° | 62.9° |
| C42 | C44 | C45 | H72 | 56.1° | 56.1° |
| C44 | C42 | N17 | C37 | 174.1° | 174.1° |
| C44 | C42 | C43 | N21 | 92.8° | 92.8° |
| H68 | C42 | C43 | O14 | 28.3° | 28.3° |
| H68 | C42 | C44 | C45 | 34.9° | 34.9° |
| H68 | C42 | C44 | H69 | 155.4° | 155.4° |
| H68 | C42 | C44 | H70 | 85.7° | 85.7° |
| H68 | C42 | N17 | C37 | 56.4° | 56.4° |
| H68 | C42 | C43 | N21 | 150.4° | 150.4° |
| O14 | C43 | N21 | C48 | 3.4° | 3.4° |
| O14 | C43 | N21 | H80 | 176.7° | 176.7° |
| C45 | C44 | H69 | H70 | 118.4° | 118.4° |
| C44 | C45 | C46 | H71 | 120.5° | 120.5° |
| C44 | C45 | C46 | H72 | 120.4° | 120.4° |
| C44 | C45 | H71 | H72 | 118.6° | 118.6° |
| C44 | C45 | C46 | N18 | 68.5° | 68.5° |
| C44 | C45 | C46 | H73 | 51.5° | 51.5° |
| C44 | C45 | C46 | H74 | 171.5° | 171.5° |
| H69 | C44 | C45 | C46 | 56.1° | 56.1° |
| H69 | C44 | C45 | H71 | 176.5° | 176.5° |
| H69 | C44 | C45 | H72 | 64.4° | 64.4° |
| H70 | C44 | C45 | C46 | 62.9° | 62.9° |
| H70 | C44 | C45 | H71 | 57.6° | 57.6° |
| H70 | C44 | C45 | H72 | 176.7° | 176.7° |
| C46 | C45 | H71 | H72 | 118.6° | 118.6° |
| C45 | C46 | N18 | H73 | 120.0° | 120.0° |
| C45 | C46 | N18 | H74 | 120.0° | 120.0° |
| C45 | C46 | H73 | H74 | 120.0° | 120.0° |
| C45 | C46 | N18 | C47 | 77.6° | 77.6° |
| C45 | C46 | N18 | H75 | 102.4° | 102.5° |
| H71 | C45 | C46 | N18 | 171.1° | 171.1° |
| H71 | C45 | C46 | H73 | 69.0° | 69.0° |
| H71 | C45 | C46 | H74 | 51.1° | 51.1° |
| H72 | C45 | C46 | N18 | 52.0° | 52.0° |
| H72 | C45 | C46 | H73 | 171.9° | 171.9° |
| H72 | C45 | C46 | H74 | 68.0° | 68.0° |
| N18 | C46 | H73 | H74 | 120.1° | 120.1° |
| C46 | N18 | C47 | H75 | 180.0° | 180.0° |
| C46 | N18 | C47 | N19 | 1.6° | 1.6° |
| C46 | N18 | C47 | N20 | 178.8° | 178.8° |
| H73 | C46 | N18 | C47 | 162.4° | 162.4° |
| H73 | C46 | N18 | H75 | 17.6° | 17.5° |
| H74 | C46 | N18 | C47 | 42.4° | 42.4° |
| H74 | C46 | N18 | H75 | 137.6° | 137.6° |
| N18 | C47 | N19 | N20 | 179.6° | 179.6° |
| N18 | C47 | N19 | H76 | 179.6° | 179.6° |
| N18 | C47 | N19 | H77 | 0.5° | 0.4° |
| N18 | C47 | N20 | H78 | 179.6° | 179.5° |
| N18 | C47 | N20 | H79 | 0.4° | 0.4° |
| H75 | N18 | C47 | N19 | 178.4° | 178.3° |
| H75 | N18 | C47 | N20 | 1.2° | 1.2° |
| C47 | N19 | H76 | H77 | 180.0° | 180.0° |
| N19 | C47 | N20 | H78 | 0.0° | 0.1° |
| N19 | C47 | N20 | H79 | 180.0° | 180.0° |
| N20 | C47 | N19 | H76 | 0.0° | 0.0° |
| N20 | C47 | N19 | H77 | 180.0° | 180.0° |
| C47 | N20 | H78 | H79 | 180.0° | 179.9° |
| C48 | N21 | H80 | C43 | 180.0° | 180.0° |
| N21 | C48 | C49 | C50 | 126.1° | 126.1° |
| N21 | C48 | C49 | H81 | 118.8° | 118.8° |
| N21 | C48 | C50 | H81 | 116.5° | 116.5° |
| N21 | C48 | C49 | O15 | 175.0° | 175.0° |
| N21 | C48 | C50 | S4 | 56.5° | 56.5° |
| N21 | C48 | C50 | H82 | 177.8° | 177.8° |
| N21 | C48 | C50 | H83 | 64.8° | 64.8° |
| N21 | C48 | C49 | N22 | 4.4° | 4.4° |
| H80 | N21 | C48 | C49 | 100.3° | 100.3° |
| H80 | N21 | C48 | C50 | 25.2° | 25.2° |
| H80 | N21 | C48 | H81 | 141.2° | 141.2° |
| C49 | C48 | C50 | H81 | 115.1° | 115.1° |
| C48 | C49 | O15 | N22 | 179.5° | 179.5° |
| C49 | C48 | C50 | S4 | 71.8° | 71.8° |
| C49 | C48 | C50 | H82 | 49.5° | 49.5° |
| C49 | C48 | C50 | H83 | 166.9° | 166.9° |
| C48 | C49 | N22 | C51 | 166.7° | 166.7° |
| C48 | C49 | N22 | H84 | 13.3° | 13.3° |
| C49 | C48 | N21 | C43 | 79.7° | 79.7° |
| C50 | C48 | C49 | O15 | 58.8° | 58.8° |
| C48 | C50 | S4 | H82 | 121.3° | 121.3° |
| C48 | C50 | S4 | H83 | 121.3° | 121.3° |
| C48 | C50 | H82 | H83 | 115.9° | 115.8° |
| C48 | C50 | S4 | S2 | 52.6° | 52.6° |
| C50 | C48 | N21 | C43 | 154.7° | 154.7° |
| C50 | C48 | C49 | N22 | 121.7° | 121.7° |
| H81 | C48 | C49 | O15 | 56.2° | 56.2° |
| H81 | C48 | C50 | S4 | 173.0° | 173.0° |
| H81 | C48 | C50 | H82 | 65.7° | 65.7° |
| H81 | C48 | C50 | H83 | 51.7° | 51.7° |
| H81 | C48 | N21 | C43 | 38.8° | 38.8° |
| H81 | C48 | C49 | N22 | 123.3° | 123.3° |
| O15 | C49 | N22 | C51 | 13.8° | 13.8° |
| O15 | C49 | N22 | H84 | 166.2° | 166.2° |
| S4 | C50 | H82 | H83 | 115.8° | 115.9° |
| H82 | C50 | S4 | S2 | 68.8° | 68.7° |
| H83 | C50 | S4 | S2 | 173.9° | 173.9° |
| C51 | N22 | H84 | C49 | 180.0° | 180.0° |
| N22 | C51 | C52 | C53 | 121.7° | 121.7° |
| N22 | C51 | C52 | H85 | 120.2° | 120.2° |
| N22 | C51 | C53 | H85 | 119.5° | 119.5° |
| N22 | C51 | C52 | O16 | 46.2° | 46.2° |
| N22 | C51 | C53 | C54 | 175.9° | 175.9° |
| N22 | C51 | C53 | H86 | 62.8° | 62.8° |
| N22 | C51 | C53 | H87 | 54.6° | 54.6° |
| N22 | C51 | C52 | N23 | 135.0° | 135.0° |
| H84 | N22 | C51 | C52 | 118.8° | 118.8° |
| H84 | N22 | C51 | C53 | 2.7° | 2.7° |
| H84 | N22 | C51 | H85 | 121.6° | 121.6° |
| C52 | C51 | C53 | H85 | 118.2° | 118.2° |
| C51 | C52 | O16 | N23 | 178.7° | 178.7° |
| C52 | C51 | C53 | C54 | 53.6° | 53.6° |
| C52 | C51 | C53 | H86 | 174.9° | 174.9° |
| C52 | C51 | C53 | H87 | 67.7° | 67.7° |
| C51 | C52 | N23 | H95 | 178.7° | 178.7° |
| C51 | C52 | N23 | H96 | 1.3° | 1.3° |
| C52 | C51 | N22 | C49 | 61.2° | 61.2° |
| C53 | C51 | C52 | O16 | 75.5° | 75.5° |
| C51 | C53 | C54 | H86 | 121.3° | 121.3° |
| C51 | C53 | C54 | H87 | 121.3° | 121.3° |
| C51 | C53 | H86 | H87 | 115.9° | 115.9° |
| C51 | C53 | C54 | C55 | 60.2° | 60.2° |
| C51 | C53 | C54 | C56 | 177.3° | 177.3° |
| C51 | C53 | C54 | H88 | 59.2° | 59.2° |
| C53 | C51 | N22 | C49 | 177.3° | 177.3° |
| C53 | C51 | C52 | N23 | 103.3° | 103.3° |
| H85 | C51 | C52 | O16 | 166.4° | 166.4° |
| H85 | C51 | C53 | C54 | 64.6° | 64.6° |
| H85 | C51 | C53 | H86 | 56.7° | 56.7° |
| H85 | C51 | C53 | H87 | 174.1° | 174.1° |
| H85 | C51 | N22 | C49 | 58.4° | 58.4° |
| H85 | C51 | C52 | N23 | 14.9° | 14.9° |
| O16 | C52 | N23 | H95 | 0.0° | 0.0° |
| O16 | C52 | N23 | H96 | 180.0° | 180.0° |
| C54 | C53 | H86 | H87 | 115.9° | 115.9° |
| C53 | C54 | C55 | C56 | 122.8° | 122.8° |
| C53 | C54 | C55 | H88 | 119.2° | 119.2° |
| C53 | C54 | C56 | H88 | 118.0° | 118.0° |
| C53 | C54 | C55 | H89 | 180.0° | 180.0° |
| C53 | C54 | C55 | H90 | 60.0° | 60.0° |
| C53 | C54 | C55 | H91 | 60.0° | 60.0° |
| C53 | C54 | C56 | H92 | 180.0° | 180.0° |
| C53 | C54 | C56 | H93 | 60.0° | 60.0° |
| C53 | C54 | C56 | H94 | 60.0° | 60.0° |
| H86 | C53 | C54 | C55 | 61.1° | 61.1° |
| H86 | C53 | C54 | C56 | 61.4° | 61.4° |
| H86 | C53 | C54 | H88 | 179.5° | 179.5° |
| H87 | C53 | C54 | C55 | 178.5° | 178.5° |
| H87 | C53 | C54 | C56 | 56.0° | 56.0° |
| H87 | C53 | C54 | H88 | 62.1° | 62.1° |
| C55 | C54 | C56 | H88 | 118.1° | 118.1° |
| C54 | C55 | H89 | H90 | 120.0° | 120.0° |
| C54 | C55 | H89 | H91 | 120.0° | 120.0° |
| C54 | C55 | H90 | H91 | 120.0° | 120.0° |
| C55 | C54 | C56 | H92 | 56.1° | 56.1° |
| C55 | C54 | C56 | H93 | 63.9° | 63.8° |
| C55 | C54 | C56 | H94 | 176.2° | 176.2° |
| C56 | C54 | C55 | H89 | 57.2° | 57.2° |
| C56 | C54 | C55 | H90 | 177.2° | 177.2° |
| C56 | C54 | C55 | H91 | 62.8° | 62.8° |
| C54 | C56 | H92 | H93 | 120.0° | 120.0° |
| C54 | C56 | H92 | H94 | 120.1° | 120.0° |
| C54 | C56 | H93 | H94 | 120.0° | 120.0° |
| H88 | C54 | C55 | H89 | 60.8° | 60.8° |
| H88 | C54 | C55 | H90 | 59.2° | 59.2° |
| H88 | C54 | C55 | H91 | 179.2° | 179.2° |
| H88 | C54 | C56 | H92 | 62.0° | 62.0° |
| H88 | C54 | C56 | H93 | 178.0° | 178.0° |
| H88 | C54 | C56 | H94 | 58.0° | 58.1° |
| H89 | C55 | H90 | H91 | 120.0° | 120.0° |
| H92 | C56 | H93 | H94 | 120.0° | 120.0° |
| H95 | N23 | H96 | C52 | 179.9° | 179.9° |
