WX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.30Å | Aromatic |
| N20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| N20 | C12 | sing | 1.37Å | 1.35Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| N18 | C17 | sing | 1.31Å | 1.31Å | Aromatic |
| N11 | C12 | sing | 1.38Å | 1.37Å | |
| N11 | C9 | sing | 1.35Å | 1.33Å | |
| C19 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C8 | O7 | sing | 1.35Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.31Å | 1.32Å | |
| C14 | N13 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | O7 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| O41 | C40 | doub | 1.22Å | 1.22Å | |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C53 | sing | 1.48Å | 1.47Å | |
| O52 | C50 | doub | 1.22Å | 1.21Å | |
| O55 | C53 | doub | 1.22Å | 1.22Å | |
| C53 | N54 | sing | 1.35Å | 1.35Å | |
| C45 | C44 | sing | 1.51Å | 1.50Å | |
| O43 | C44 | sing | 1.34Å | 1.33Å | Aromatic |
| O43 | C42 | sing | 1.35Å | 1.34Å | Aromatic |
| C50 | C34 | sing | 1.48Å | 1.48Å | |
| C50 | N51 | sing | 1.35Å | 1.35Å | |
| C35 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
| C40 | C42 | sing | 1.47Å | 1.46Å | |
| C40 | N39 | sing | 1.35Å | 1.33Å | |
| C44 | N46 | doub | 1.31Å | 1.31Å | Aromatic |
| N37 | C36 | sing | 1.36Å | 1.36Å | Aromatic |
| N37 | C38 | doub | 1.31Å | 1.32Å | Aromatic |
| C34 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
| C36 | C26 | doub | 1.41Å | 1.41Å | Aromatic |
| C42 | C47 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C38 | N39 | sing | 1.38Å | 1.37Å | |
| C38 | N25 | sing | 1.37Å | 1.35Å | Aromatic |
| C33 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | N25 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| N25 | C24 | sing | 1.47Å | 1.47Å | |
| C27 | O28 | sing | 1.36Å | 1.37Å | |
| N46 | C47 | sing | 1.34Å | 1.34Å | Aromatic |
| C47 | C48 | sing | 1.51Å | 1.51Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C49 | C48 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C31 | O32 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| C35 | H21 | sing | 1.08Å | 1.08Å | |
| N11 | H22 | sing | 0.97Å | 1.00Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| O32 | H26 | sing | 0.97Å | 0.95Å | |
| N39 | H27 | sing | 0.97Å | 1.00Å | |
| C45 | H28 | sing | 1.09Å | 1.10Å | |
| C45 | H29 | sing | 1.09Å | 1.10Å | |
| C45 | H30 | sing | 1.09Å | 1.10Å | |
| C48 | H31 | sing | 1.09Å | 1.10Å | |
| C48 | H32 | sing | 1.09Å | 1.10Å | |
| C49 | H33 | sing | 1.09Å | 1.10Å | |
| C49 | H34 | sing | 1.09Å | 1.10Å | |
| C49 | H35 | sing | 1.09Å | 1.10Å | |
| N51 | H36 | sing | 0.97Å | 1.00Å | |
| N51 | H37 | sing | 0.97Å | 1.00Å | |
| N54 | H38 | sing | 0.97Å | 1.00Å | |
| N54 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.2° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C2 | C3 | N4 | 123.6° | 126.3° |
| C2 | C3 | C8 | 129.2° | 126.2° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| N20 | C21 | C22 | 109.7° | 109.4° |
| C21 | N20 | C19 | 127.5° | 126.3° |
| C21 | N20 | C12 | 125.2° | 126.2° |
| N20 | C21 | H11 | 109.4° | 109.5° |
| N20 | C21 | H12 | 109.4° | 109.4° |
| C21 | C22 | C23 | 121.2° | 119.9° |
| C22 | C21 | H11 | 109.4° | 109.5° |
| C22 | C21 | H12 | 109.4° | 109.5° |
| C21 | C22 | H23 | 119.4° | 120.0° |
| N4 | C3 | C8 | 107.2° | 107.4° |
| C3 | N4 | C5 | 108.1° | 109.0° |
| C3 | C8 | C9 | 130.6° | 126.7° |
| C3 | C8 | O7 | 106.8° | 106.7° |
| N4 | C5 | O7 | 110.1° | 109.1° |
| N4 | C5 | C6 | 126.8° | 125.4° |
| C19 | N20 | C12 | 107.2° | 107.5° |
| N20 | C19 | N18 | 132.2° | 133.4° |
| N20 | C19 | C14 | 106.2° | 105.9° |
| N20 | C12 | N11 | 120.6° | 125.0° |
| N20 | C12 | N13 | 111.3° | 109.9° |
| C19 | N18 | C17 | 121.2° | 121.8° |
| N18 | C19 | C14 | 121.6° | 120.6° |
| N18 | C17 | C16 | 121.1° | 121.2° |
| N18 | C17 | H10 | 119.4° | 119.4° |
| C12 | N11 | C9 | 122.6° | 120.0° |
| N11 | C12 | N13 | 128.1° | 125.1° |
| C12 | N11 | H22 | 118.7° | 120.0° |
| N11 | C9 | C8 | 117.6° | 120.0° |
| N11 | C9 | O10 | 122.1° | 120.0° |
| C9 | N11 | H22 | 118.7° | 120.0° |
| C19 | C14 | N13 | 107.5° | 107.2° |
| C19 | C14 | C15 | 118.7° | 119.1° |
| C12 | N13 | C14 | 107.8° | 109.4° |
| C17 | C16 | C15 | 120.1° | 119.2° |
| C17 | C16 | C53 | 118.4° | 120.4° |
| C16 | C17 | H10 | 119.5° | 119.4° |
| C9 | C8 | O7 | 122.5° | 126.6° |
| C8 | C9 | O10 | 120.3° | 120.0° |
| C8 | O7 | C5 | 107.8° | 107.7° |
| C22 | C23 | C24 | 120.5° | 119.9° |
| C22 | C23 | H13 | 119.7° | 120.0° |
| C23 | C22 | H23 | 119.4° | 120.0° |
| N13 | C14 | C15 | 133.9° | 133.7° |
| C14 | C15 | C16 | 117.3° | 118.1° |
| C14 | C15 | H9 | 121.3° | 120.9° |
| O7 | C5 | C6 | 123.1° | 125.5° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| O41 | C40 | C42 | 121.0° | 120.0° |
| O41 | C40 | N39 | 122.7° | 120.0° |
| C15 | C16 | C53 | 121.5° | 120.4° |
| C16 | C15 | H9 | 121.3° | 121.0° |
| C16 | C53 | O55 | 118.6° | 120.0° |
| C16 | C53 | N54 | 120.7° | 120.0° |
| O52 | C50 | C34 | 120.8° | 120.0° |
| O52 | C50 | N51 | 120.1° | 120.0° |
| O55 | C53 | N54 | 120.8° | 120.0° |
| C53 | N54 | H38 | 120.0° | 120.0° |
| C53 | N54 | H39 | 120.0° | 120.0° |
| C45 | C44 | O43 | 122.3° | 125.4° |
| C45 | C44 | N46 | 128.0° | 125.5° |
| C44 | C45 | H28 | 109.5° | 109.5° |
| C44 | C45 | H29 | 109.5° | 109.5° |
| C44 | C45 | H30 | 109.5° | 109.4° |
| C44 | O43 | C42 | 107.9° | 107.7° |
| O43 | C44 | N46 | 109.7° | 109.1° |
| O43 | C42 | C40 | 123.9° | 126.7° |
| O43 | C42 | C47 | 107.2° | 106.7° |
| C34 | C50 | N51 | 119.0° | 120.0° |
| C50 | C34 | C35 | 119.8° | 119.9° |
| C50 | C34 | C33 | 119.4° | 119.8° |
| C50 | N51 | H36 | 120.0° | 120.0° |
| C50 | N51 | H37 | 120.0° | 120.0° |
| C34 | C35 | C36 | 119.3° | 119.8° |
| C35 | C34 | C33 | 120.8° | 120.3° |
| C34 | C35 | H21 | 120.4° | 120.1° |
| C35 | C36 | N37 | 133.6° | 133.3° |
| C35 | C36 | C26 | 119.1° | 119.7° |
| C36 | C35 | H21 | 120.3° | 120.1° |
| C42 | C40 | N39 | 116.3° | 120.0° |
| C40 | C42 | C47 | 128.9° | 126.7° |
| C40 | N39 | C38 | 123.4° | 120.0° |
| C40 | N39 | H27 | 118.3° | 120.0° |
| C44 | N46 | C47 | 108.3° | 109.0° |
| C36 | N37 | C38 | 108.0° | 109.6° |
| N37 | C36 | C26 | 107.3° | 107.1° |
| N37 | C38 | N39 | 127.8° | 125.1° |
| N37 | C38 | N25 | 111.3° | 109.9° |
| C34 | C33 | C27 | 120.3° | 120.2° |
| C34 | C33 | H20 | 119.8° | 119.9° |
| C36 | C26 | N25 | 106.5° | 106.1° |
| C36 | C26 | C27 | 121.5° | 120.1° |
| C42 | C47 | N46 | 106.9° | 107.5° |
| C42 | C47 | C48 | 127.2° | 126.3° |
| C23 | C24 | N25 | 109.2° | 109.4° |
| C24 | C23 | H13 | 119.7° | 120.0° |
| C23 | C24 | H14 | 109.6° | 109.4° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| N39 | C38 | N25 | 120.9° | 125.1° |
| C38 | N39 | H27 | 118.3° | 120.0° |
| C38 | N25 | C26 | 107.0° | 107.3° |
| C38 | N25 | C24 | 125.7° | 126.3° |
| C33 | C27 | C26 | 119.0° | 120.0° |
| C33 | C27 | O28 | 122.5° | 120.0° |
| C27 | C33 | H20 | 119.8° | 119.9° |
| N25 | C26 | C27 | 132.1° | 133.7° |
| C26 | N25 | C24 | 127.3° | 126.3° |
| C26 | C27 | O28 | 118.5° | 120.0° |
| N25 | C24 | H14 | 109.5° | 109.5° |
| N25 | C24 | H15 | 109.5° | 109.5° |
| C27 | O28 | C29 | 120.8° | 117.0° |
| N46 | C47 | C48 | 125.9° | 126.3° |
| C47 | C48 | C49 | 111.6° | 109.5° |
| C47 | C48 | H31 | 109.0° | 109.5° |
| C47 | C48 | H32 | 109.0° | 109.5° |
| O28 | C29 | C30 | 109.3° | 109.4° |
| O28 | C29 | H24 | 109.5° | 109.5° |
| O28 | C29 | H25 | 109.5° | 109.5° |
| C49 | C48 | H31 | 108.9° | 109.4° |
| C49 | C48 | H32 | 108.9° | 109.4° |
| C48 | C49 | H33 | 109.5° | 109.5° |
| C48 | C49 | H34 | 109.5° | 109.5° |
| C48 | C49 | H35 | 109.5° | 109.5° |
| C29 | C30 | C31 | 109.5° | 109.4° |
| C29 | C30 | H16 | 109.5° | 109.5° |
| C29 | C30 | H17 | 109.5° | 109.5° |
| C30 | C29 | H24 | 109.5° | 109.5° |
| C30 | C29 | H25 | 109.5° | 109.5° |
| C30 | C31 | O32 | 109.4° | 109.5° |
| C31 | C30 | H16 | 109.5° | 109.5° |
| C31 | C30 | H17 | 109.4° | 109.4° |
| C30 | C31 | H18 | 109.5° | 109.5° |
| C30 | C31 | H19 | 109.5° | 109.5° |
| O32 | C31 | H18 | 109.5° | 109.4° |
| O32 | C31 | H19 | 109.5° | 109.5° |
| C31 | O32 | H26 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H6 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.5° |
| H28 | C45 | H29 | 109.5° | 109.5° |
| H28 | C45 | H30 | 109.5° | 109.5° |
| H29 | C45 | H30 | 109.4° | 109.5° |
| H31 | C48 | H32 | 109.5° | 109.5° |
| H33 | C49 | H34 | 109.5° | 109.4° |
| H33 | C49 | H35 | 109.4° | 109.5° |
| H34 | C49 | H35 | 109.5° | 109.5° |
| H36 | N51 | H37 | 120.0° | 120.0° |
| H38 | N54 | H39 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.1° | 119.9° |
| C1 | C2 | C3 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | N4 | 94.1° | 90.0° |
| C1 | C2 | C3 | C8 | 85.9° | 89.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 119.6° | 120.0° |
| C2 | C3 | N4 | C8 | 180.0° | 179.7° |
| C2 | C3 | N4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C8 | C9 | 1.2° | 0.0° |
| C2 | C3 | C8 | O7 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.1° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 119.7° | 120.0° |
| N20 | C21 | C22 | H11 | 120.0° | 120.0° |
| N20 | C21 | C22 | H12 | 120.0° | 119.9° |
| C21 | N20 | C19 | C12 | 179.5° | 179.6° |
| C21 | N20 | C19 | N18 | 0.3° | 0.0° |
| C21 | N20 | C12 | N11 | 1.8° | 0.3° |
| C21 | N20 | C19 | C14 | 179.8° | 180.0° |
| C21 | N20 | C12 | N13 | 179.8° | 180.0° |
| N20 | C21 | C22 | C23 | 2.8° | 125.0° |
| N20 | C21 | H11 | H12 | 119.9° | 120.0° |
| N20 | C21 | C22 | H23 | 177.3° | 55.1° |
| C22 | C21 | N20 | C19 | 93.7° | 90.0° |
| C22 | C21 | N20 | C12 | 85.7° | 89.5° |
| C21 | C22 | C23 | H23 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 180.0° | 180.0° |
| C22 | C21 | H11 | H12 | 119.9° | 120.1° |
| C21 | C22 | C23 | H13 | 0.0° | 0.0° |
| N4 | C3 | C8 | C9 | 178.8° | 179.7° |
| N4 | C3 | C8 | O7 | 0.2° | 0.2° |
| C3 | N4 | C5 | O7 | 0.2° | 0.2° |
| C3 | N4 | C5 | C6 | 179.5° | 179.8° |
| N4 | C3 | C2 | H4 | 26.0° | 30.0° |
| N4 | C3 | C2 | H5 | 145.8° | 150.0° |
| C8 | C3 | N4 | C5 | 0.0° | 0.2° |
| C3 | C8 | C9 | N11 | 9.0° | 180.0° |
| C3 | C8 | C9 | O7 | 178.4° | 180.0° |
| C3 | C8 | O7 | C5 | 0.3° | 0.1° |
| C3 | C8 | C9 | O10 | 172.8° | 0.0° |
| C8 | C3 | C2 | H4 | 154.0° | 150.3° |
| C8 | C3 | C2 | H5 | 34.2° | 30.3° |
| N4 | C5 | O7 | C8 | 0.4° | 0.0° |
| N4 | C5 | O7 | C6 | 179.3° | 179.9° |
| N4 | C5 | C6 | H6 | 0.0° | 180.0° |
| N4 | C5 | C6 | H7 | 120.0° | 60.1° |
| N4 | C5 | C6 | H8 | 120.0° | 59.9° |
| N20 | C19 | N18 | C14 | 179.9° | 179.9° |
| N20 | C19 | N18 | C17 | 179.1° | 179.9° |
| C19 | N20 | C12 | N11 | 178.7° | 179.9° |
| C19 | N20 | C12 | N13 | 0.3° | 0.4° |
| N20 | C19 | C14 | N13 | 0.2° | 0.2° |
| N20 | C19 | C14 | C15 | 179.8° | 180.0° |
| C19 | N20 | C21 | H11 | 26.3° | 150.0° |
| C19 | N20 | C21 | H12 | 146.2° | 30.0° |
| C12 | N20 | C19 | N18 | 179.8° | 179.6° |
| N20 | C12 | N11 | N13 | 178.2° | 179.6° |
| N20 | C12 | N11 | C9 | 164.3° | 179.7° |
| C12 | N20 | C19 | C14 | 0.3° | 0.4° |
| N20 | C12 | N13 | C14 | 0.1° | 0.2° |
| C12 | N20 | C21 | H11 | 154.3° | 30.4° |
| C12 | N20 | C21 | H12 | 34.4° | 150.5° |
| N20 | C12 | N11 | H22 | 15.8° | 0.3° |
| C19 | N18 | C17 | C16 | 0.8° | 0.0° |
| N18 | C19 | C14 | N13 | 179.8° | 179.7° |
| N18 | C19 | C14 | C15 | 0.2° | 0.0° |
| C19 | N18 | C17 | H10 | 179.3° | 180.0° |
| C17 | N18 | C19 | C14 | 0.8° | 0.0° |
| N18 | C17 | C16 | H10 | 180.0° | 179.9° |
| N18 | C17 | C16 | C15 | 0.1° | 0.0° |
| N18 | C17 | C16 | C53 | 179.5° | 180.0° |
| C12 | N11 | C9 | H22 | 180.0° | 180.0° |
| C12 | N11 | C9 | C8 | 179.6° | 180.0° |
| N11 | C12 | N13 | C14 | 178.4° | 179.9° |
| C12 | N11 | C9 | O10 | 2.3° | 0.0° |
| C9 | N11 | C12 | N13 | 17.6° | 0.1° |
| N11 | C9 | C8 | O10 | 178.1° | 180.0° |
| N11 | C9 | C8 | O7 | 169.4° | 0.0° |
| C19 | C14 | N13 | C12 | 0.1° | 0.0° |
| C19 | C14 | N13 | C15 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C19 | C14 | C15 | H9 | 179.5° | 180.0° |
| C12 | N13 | C14 | C15 | 180.0° | 179.7° |
| N13 | C12 | N11 | H22 | 162.4° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | C53 | 179.6° | 180.0° |
| C17 | C16 | C53 | O55 | 8.5° | 180.0° |
| C17 | C16 | C53 | N54 | 171.5° | 0.0° |
| C17 | C16 | C15 | H9 | 179.5° | 179.9° |
| C9 | C8 | O7 | C5 | 179.1° | 179.8° |
| C8 | C9 | N11 | H22 | 0.4° | 0.0° |
| C8 | O7 | C5 | C6 | 179.7° | 179.9° |
| O7 | C8 | C9 | O10 | 8.7° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | N25 | 7.2° | 125.0° |
| C23 | C22 | C21 | H11 | 122.8° | 5.1° |
| C23 | C22 | C21 | H12 | 117.3° | 115.0° |
| C22 | C23 | C24 | H14 | 112.8° | 115.1° |
| C22 | C23 | C24 | H15 | 127.1° | 5.0° |
| N13 | C14 | C15 | C16 | 179.6° | 179.7° |
| N13 | C14 | C15 | H9 | 0.4° | 0.3° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C53 | 179.9° | 180.0° |
| O7 | C5 | C6 | H6 | 179.2° | 0.0° |
| O7 | C5 | C6 | H7 | 60.8° | 119.9° |
| O7 | C5 | C6 | H8 | 59.2° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 119.9° |
| C5 | C6 | H6 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.1° |
| O10 | C9 | N11 | H22 | 177.7° | 180.0° |
| O41 | C40 | C42 | O43 | 0.2° | 180.0° |
| O41 | C40 | C42 | N39 | 179.4° | 179.9° |
| O41 | C40 | C42 | C47 | 179.6° | 0.1° |
| O41 | C40 | N39 | C38 | 2.0° | 0.1° |
| O41 | C40 | N39 | H27 | 178.0° | 180.0° |
| C15 | C16 | C53 | O55 | 171.1° | 0.0° |
| C15 | C16 | C53 | N54 | 8.9° | 180.0° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C16 | C53 | O55 | N54 | 180.0° | 179.9° |
| C53 | C16 | C15 | H9 | 0.1° | 0.0° |
| C53 | C16 | C17 | H10 | 0.5° | 0.1° |
| C16 | C53 | N54 | H38 | 180.0° | 0.0° |
| C16 | C53 | N54 | H39 | 0.0° | 180.0° |
| O52 | C50 | C34 | N51 | 178.7° | 179.9° |
| O52 | C50 | C34 | C35 | 142.3° | 179.9° |
| O52 | C50 | C34 | C33 | 37.4° | 0.0° |
| O52 | C50 | N51 | H36 | 0.0° | 179.9° |
| O52 | C50 | N51 | H37 | 180.0° | 0.0° |
| O55 | C53 | N54 | H38 | 0.0° | 180.0° |
| O55 | C53 | N54 | H39 | 180.0° | 0.0° |
| C53 | N54 | H38 | H39 | 180.0° | 180.0° |
| C45 | C44 | O43 | N46 | 179.3° | 180.0° |
| C45 | C44 | O43 | C42 | 179.8° | 180.0° |
| C45 | C44 | N46 | C47 | 179.6° | 179.9° |
| C44 | C45 | H28 | H29 | 120.0° | 120.0° |
| C44 | C45 | H28 | H30 | 120.0° | 119.9° |
| C44 | C45 | H29 | H30 | 120.0° | 120.0° |
| C44 | O43 | C42 | C40 | 180.0° | 179.9° |
| C44 | O43 | C42 | C47 | 0.4° | 0.0° |
| O43 | C44 | N46 | C47 | 0.3° | 0.1° |
| O43 | C44 | C45 | H28 | 0.0° | 0.1° |
| O43 | C44 | C45 | H29 | 120.0° | 120.0° |
| O43 | C44 | C45 | H30 | 120.0° | 120.0° |
| O43 | C42 | C40 | C47 | 179.4° | 179.9° |
| O43 | C42 | C40 | N39 | 179.2° | 0.0° |
| C42 | O43 | C44 | N46 | 0.5° | 0.0° |
| O43 | C42 | C47 | N46 | 0.2° | 0.1° |
| O43 | C42 | C47 | C48 | 180.0° | 180.0° |
| C50 | C34 | C35 | C33 | 179.7° | 180.0° |
| C50 | C34 | C35 | C36 | 179.1° | 180.0° |
| C50 | C34 | C33 | C27 | 179.6° | 180.0° |
| C50 | C34 | C33 | H20 | 0.5° | 0.0° |
| C50 | C34 | C35 | H21 | 0.9° | 0.0° |
| C34 | C50 | N51 | H36 | 178.7° | 0.0° |
| C34 | C50 | N51 | H37 | 1.3° | 180.0° |
| N51 | C50 | C34 | C35 | 39.0° | 0.0° |
| N51 | C50 | C34 | C33 | 141.3° | 180.0° |
| C50 | N51 | H36 | H37 | 180.0° | 180.0° |
| C34 | C35 | C36 | H21 | 180.0° | 180.0° |
| C34 | C35 | C36 | N37 | 179.1° | 180.0° |
| C34 | C35 | C36 | C26 | 0.7° | 0.2° |
| C35 | C34 | C33 | C27 | 0.8° | 0.0° |
| C35 | C34 | C33 | H20 | 179.2° | 180.0° |
| C35 | C36 | N37 | C26 | 179.8° | 179.8° |
| C35 | C36 | N37 | C38 | 179.8° | 180.0° |
| C36 | C35 | C34 | C33 | 1.2° | 0.0° |
| C35 | C36 | C26 | N25 | 179.8° | 180.0° |
| C35 | C36 | C26 | C27 | 0.3° | 0.5° |
| C42 | C40 | N39 | C38 | 178.6° | 180.0° |
| C40 | C42 | C47 | N46 | 179.7° | 180.0° |
| C40 | C42 | C47 | C48 | 0.5° | 0.1° |
| C42 | C40 | N39 | H27 | 1.4° | 0.0° |
| C40 | N39 | C38 | N37 | 24.7° | 0.1° |
| N39 | C40 | C42 | C47 | 0.2° | 180.0° |
| C40 | N39 | C38 | H27 | 180.0° | 180.0° |
| C40 | N39 | C38 | N25 | 157.5° | 180.0° |
| C44 | N46 | C47 | C42 | 0.0° | 0.1° |
| C44 | N46 | C47 | C48 | 179.7° | 180.0° |
| N46 | C44 | C45 | H28 | 179.2° | 179.9° |
| N46 | C44 | C45 | H29 | 59.2° | 60.0° |
| N46 | C44 | C45 | H30 | 60.8° | 60.0° |
| C36 | N37 | C38 | N39 | 178.1° | 179.9° |
| C36 | N37 | C38 | N25 | 0.1° | 0.2° |
| N37 | C36 | C26 | N25 | 0.0° | 0.2° |
| N37 | C36 | C26 | C27 | 179.9° | 179.6° |
| N37 | C36 | C35 | H21 | 0.9° | 0.0° |
| C38 | N37 | C36 | C26 | 0.0° | 0.2° |
| N37 | C38 | N39 | N25 | 177.8° | 179.9° |
| N37 | C38 | N25 | C26 | 0.1° | 0.1° |
| N37 | C38 | N25 | C24 | 179.9° | 180.0° |
| N37 | C38 | N39 | H27 | 155.3° | 179.9° |
| C34 | C33 | C27 | H20 | 180.0° | 180.0° |
| C34 | C33 | C27 | C26 | 0.2° | 0.3° |
| C34 | C33 | C27 | O28 | 179.0° | 180.0° |
| C33 | C34 | C35 | H21 | 178.8° | 179.9° |
| C36 | C26 | N25 | C38 | 0.1° | 0.1° |
| C36 | C26 | C27 | C33 | 0.8° | 0.6° |
| C36 | C26 | N25 | C27 | 179.9° | 179.3° |
| C36 | C26 | N25 | C24 | 179.9° | 179.9° |
| C36 | C26 | C27 | O28 | 179.6° | 179.7° |
| C26 | C36 | C35 | H21 | 179.3° | 179.8° |
| C42 | C47 | N46 | C48 | 179.8° | 179.9° |
| C42 | C47 | C48 | C49 | 108.5° | 90.0° |
| C42 | C47 | C48 | H31 | 11.8° | 150.1° |
| C42 | C47 | C48 | H32 | 131.2° | 30.0° |
| C23 | C24 | N25 | C38 | 93.0° | 90.0° |
| C23 | C24 | N25 | C26 | 87.0° | 90.0° |
| C23 | C24 | N25 | H14 | 120.0° | 119.9° |
| C23 | C24 | N25 | H15 | 119.9° | 120.0° |
| C23 | C24 | H14 | H15 | 120.1° | 120.0° |
| C24 | C23 | C22 | H23 | 0.0° | 0.1° |
| N39 | C38 | N25 | C26 | 178.3° | 180.0° |
| N39 | C38 | N25 | C24 | 1.7° | 0.1° |
| C38 | N25 | C26 | C24 | 180.0° | 179.9° |
| C38 | N25 | C26 | C27 | 179.8° | 179.4° |
| C38 | N25 | C24 | H14 | 26.9° | 29.9° |
| C38 | N25 | C24 | H15 | 147.0° | 150.0° |
| N25 | C38 | N39 | H27 | 22.5° | 0.0° |
| C33 | C27 | C26 | N25 | 179.4° | 179.8° |
| C33 | C27 | C26 | O28 | 178.8° | 179.7° |
| C33 | C27 | O28 | C29 | 1.6° | 0.0° |
| N25 | C26 | C27 | O28 | 0.6° | 0.5° |
| C26 | N25 | C24 | H14 | 153.0° | 150.0° |
| C26 | N25 | C24 | H15 | 32.9° | 30.0° |
| C27 | C26 | N25 | C24 | 0.2° | 0.5° |
| C26 | C27 | O28 | C29 | 179.6° | 179.7° |
| C26 | C27 | C33 | H20 | 179.8° | 179.7° |
| N25 | C24 | C23 | H13 | 172.8° | 55.0° |
| N25 | C24 | H14 | H15 | 120.1° | 120.0° |
| C27 | O28 | C29 | C30 | 167.1° | 180.0° |
| O28 | C27 | C33 | H20 | 1.0° | 0.0° |
| C27 | O28 | C29 | H24 | 72.9° | 60.0° |
| C27 | O28 | C29 | H25 | 47.2° | 60.0° |
| N46 | C47 | C48 | C49 | 71.8° | 90.0° |
| N46 | C47 | C48 | H31 | 167.9° | 30.0° |
| N46 | C47 | C48 | H32 | 48.5° | 150.0° |
| C47 | C48 | C49 | H31 | 120.3° | 120.0° |
| C47 | C48 | C49 | H32 | 120.3° | 120.0° |
| C47 | C48 | H31 | H32 | 119.1° | 120.0° |
| C47 | C48 | C49 | H33 | 180.0° | 60.0° |
| C47 | C48 | C49 | H34 | 60.0° | 180.0° |
| C47 | C48 | C49 | H35 | 60.0° | 60.0° |
| O28 | C29 | C30 | H24 | 120.0° | 120.0° |
| O28 | C29 | C30 | H25 | 120.0° | 120.0° |
| O28 | C29 | C30 | C31 | 58.0° | 180.0° |
| O28 | C29 | C30 | H16 | 178.1° | 60.0° |
| O28 | C29 | C30 | H17 | 62.0° | 60.0° |
| O28 | C29 | H24 | H25 | 120.1° | 120.0° |
| C49 | C48 | H31 | H32 | 119.0° | 120.0° |
| C48 | C49 | H33 | H34 | 120.0° | 120.0° |
| C48 | C49 | H33 | H35 | 120.0° | 120.0° |
| C48 | C49 | H34 | H35 | 120.0° | 120.1° |
| C29 | C30 | C31 | H16 | 120.0° | 120.0° |
| C29 | C30 | C31 | H17 | 120.0° | 120.0° |
| C29 | C30 | C31 | O32 | 168.3° | 180.0° |
| C29 | C30 | H16 | H17 | 120.0° | 120.1° |
| C29 | C30 | C31 | H18 | 48.3° | 60.0° |
| C29 | C30 | C31 | H19 | 71.7° | 60.0° |
| C30 | C29 | H24 | H25 | 120.1° | 120.0° |
| C30 | C31 | O32 | H18 | 120.0° | 119.9° |
| C30 | C31 | O32 | H19 | 120.0° | 120.1° |
| C31 | C30 | H16 | H17 | 120.0° | 120.0° |
| C30 | C31 | H18 | H19 | 120.0° | 120.1° |
| C31 | C30 | C29 | H24 | 61.9° | 60.0° |
| C31 | C30 | C29 | H25 | 178.0° | 60.0° |
| C30 | C31 | O32 | H26 | 180.0° | 180.0° |
| O32 | C31 | C30 | H16 | 71.7° | 60.0° |
| O32 | C31 | C30 | H17 | 48.3° | 60.1° |
| O32 | C31 | H18 | H19 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 59.9° |
| H1 | C1 | C2 | H5 | 59.9° | 180.0° |
| H2 | C1 | C2 | H4 | 60.2° | 180.0° |
| H2 | C1 | C2 | H5 | 179.9° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H11 | C21 | C22 | H23 | 57.2° | 175.0° |
| H12 | C21 | C22 | H23 | 62.7° | 64.9° |
| H13 | C23 | C24 | H14 | 67.3° | 64.9° |
| H13 | C23 | C24 | H15 | 52.9° | 175.0° |
| H13 | C23 | C22 | H23 | 180.0° | 179.9° |
| H16 | C30 | C31 | H18 | 168.3° | 60.0° |
| H16 | C30 | C31 | H19 | 48.3° | 180.0° |
| H16 | C30 | C29 | H24 | 58.1° | 60.0° |
| H16 | C30 | C29 | H25 | 62.0° | 180.0° |
| H17 | C30 | C31 | H18 | 71.7° | 180.0° |
| H17 | C30 | C31 | H19 | 168.3° | 60.0° |
| H17 | C30 | C29 | H24 | 178.1° | 180.0° |
| H17 | C30 | C29 | H25 | 58.0° | 60.0° |
| H18 | C31 | O32 | H26 | 60.0° | 60.1° |
| H19 | C31 | O32 | H26 | 60.0° | 59.9° |
| H28 | C45 | H29 | H30 | 120.0° | 120.0° |
| H31 | C48 | C49 | H33 | 59.7° | 60.0° |
| H31 | C48 | C49 | H34 | 179.7° | 60.0° |
| H31 | C48 | C49 | H35 | 60.3° | 180.0° |
| H32 | C48 | C49 | H33 | 59.7° | 180.0° |
| H32 | C48 | C49 | H34 | 60.3° | 60.0° |
| H32 | C48 | C49 | H35 | 179.7° | 60.0° |
| H33 | C49 | H34 | H35 | 120.0° | 120.0° |
