PRD_000379
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.27Å | |
| C6 | O4 | sing | 1.34Å | 1.26Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O5 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C22 | sing | 1.47Å | 1.46Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | O7 | doub | 1.21Å | 1.23Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| N5 | C25 | sing | 1.46Å | 1.45Å | |
| N5 | H34 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | O8 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | O9 | doub | 1.21Å | 1.26Å | |
| C29 | O10 | sing | 1.34Å | 1.26Å | |
| O10 | H40 | sing | 0.97Å | 0.95Å | |
| N6 | C30 | sing | 1.47Å | 1.47Å | |
| N6 | H41 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | O11 | doub | 1.21Å | 1.23Å | |
| N7 | C32 | sing | 1.46Å | 1.46Å | |
| N7 | H44 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | O12 | doub | 1.21Å | 1.22Å | |
| N8 | C34 | sing | 1.47Å | 1.46Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.53Å | |
| C34 | H48 | sing | 1.09Å | 1.10Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| C35 | O13 | doub | 1.21Å | 1.23Å | |
| N9 | C36 | sing | 1.46Å | 1.45Å | |
| N9 | H50 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | C38 | sing | 1.53Å | 1.57Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C37 | O14 | doub | 1.21Å | 1.23Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C40 | sing | 1.53Å | 1.54Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | H54 | sing | 1.09Å | 1.10Å | |
| C39 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å | |
| N10 | C41 | sing | 1.46Å | 1.46Å | |
| N10 | H59 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H60 | sing | 1.09Å | 1.10Å | |
| C42 | O15 | sing | 1.43Å | 1.24Å | |
| C42 | H61 | sing | 1.09Å | 1.10Å | |
| O15 | H62 | sing | 0.97Å | 0.95Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | N11 | sing | 1.47Å | 1.47Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| N11 | C46 | sing | 1.37Å | 1.32Å | |
| N11 | H69 | sing | 0.97Å | 1.00Å | |
| C46 | N12 | doub | 1.33Å | 1.34Å | |
| C46 | N13 | sing | 1.33Å | 1.33Å | |
| N12 | H70 | sing | 0.97Å | 1.00Å | |
| N13 | H71 | sing | 0.97Å | 1.00Å | |
| N13 | H72 | sing | 0.97Å | 1.00Å | |
| N12 | H73 | sing | 0.97Å | 1.00Å | |
| C47 | CL1 | sing | 1.80Å | 84.52Å | |
| C47 | H74 | sing | 1.09Å | 1.10Å | |
| C47 | H75 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C37 | N10 | sing | 1.35Å | 1.29Å | |
| C42 | C47 | sing | 1.53Å | 1.51Å | |
| C4 | N2 | sing | 1.35Å | 1.31Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C17 | N4 | sing | 1.35Å | 1.32Å | |
| C23 | N5 | sing | 1.35Å | 1.30Å | |
| C26 | N6 | sing | 1.35Å | 1.32Å | |
| C31 | N7 | sing | 1.35Å | 1.33Å | |
| C33 | N8 | sing | 1.35Å | 1.32Å | |
| C35 | N9 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.8° | 120.0° |
| O1 | C1 | N1 | 125.0° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 113.9° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.4° | 120.0° |
| N1 | C3 | C4 | 121.3° | 109.5° |
| N1 | C3 | C5 | 113.5° | 109.5° |
| N1 | C3 | H5 | 102.4° | 109.4° |
| C3 | N1 | C1 | 123.1° | 120.0° |
| H4 | N1 | C1 | 118.4° | 120.0° |
| C4 | C3 | C5 | 112.4° | 109.5° |
| C4 | C3 | H5 | 101.9° | 109.5° |
| C3 | C4 | O2 | 123.6° | 120.0° |
| C3 | C4 | N2 | 109.7° | 119.9° |
| C5 | C3 | H5 | 102.0° | 109.4° |
| C3 | C5 | C6 | 105.3° | 109.5° |
| C3 | C5 | H6 | 110.5° | 109.5° |
| C3 | C5 | H7 | 110.5° | 109.5° |
| O2 | C4 | N2 | 126.2° | 120.1° |
| C6 | C5 | H6 | 110.5° | 109.5° |
| C6 | C5 | H7 | 110.5° | 109.4° |
| C5 | C6 | O3 | 119.3° | 120.0° |
| C5 | C6 | O4 | 120.0° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| O3 | C6 | O4 | 120.6° | 120.0° |
| C6 | O4 | H8 | 109.5° | 117.0° |
| C7 | N2 | H9 | 116.1° | 120.0° |
| N2 | C7 | C8 | 110.8° | 109.5° |
| N2 | C7 | C9 | 104.2° | 109.5° |
| N2 | C7 | H10 | 111.7° | 109.5° |
| C7 | N2 | C4 | 127.8° | 119.9° |
| H9 | N2 | C4 | 116.1° | 120.1° |
| C8 | C7 | C9 | 108.5° | 109.4° |
| C8 | C7 | H10 | 110.8° | 109.5° |
| C7 | C8 | O5 | 119.2° | 119.9° |
| C7 | C8 | N3 | 113.8° | 120.0° |
| C9 | C7 | H10 | 110.7° | 109.4° |
| C7 | C9 | C10 | 111.3° | 109.5° |
| C7 | C9 | H11 | 109.0° | 109.5° |
| C7 | C9 | H12 | 109.0° | 109.5° |
| O5 | C8 | N3 | 127.0° | 120.0° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.4° |
| C9 | C10 | C11 | 119.1° | 120.0° |
| C9 | C10 | C12 | 120.3° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| C11 | C10 | C12 | 120.4° | 120.0° |
| C10 | C11 | C13 | 120.2° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| C10 | C12 | C14 | 119.7° | 120.0° |
| C10 | C12 | H14 | 120.2° | 120.0° |
| C13 | C11 | H13 | 119.9° | 120.0° |
| C11 | C13 | C15 | 119.2° | 120.0° |
| C11 | C13 | H15 | 120.4° | 120.0° |
| C14 | C12 | H14 | 120.1° | 120.0° |
| C12 | C14 | C15 | 119.7° | 120.0° |
| C12 | C14 | H16 | 120.1° | 120.0° |
| C15 | C13 | H15 | 120.4° | 120.0° |
| C13 | C15 | C14 | 120.6° | 120.0° |
| C13 | C15 | H17 | 119.6° | 120.0° |
| C15 | C14 | H16 | 120.1° | 120.0° |
| C14 | C15 | H17 | 119.7° | 120.0° |
| C16 | N3 | H18 | 118.1° | 120.0° |
| N3 | C16 | C17 | 110.0° | 109.5° |
| N3 | C16 | C18 | 112.3° | 109.4° |
| N3 | C16 | H19 | 108.3° | 109.5° |
| C16 | N3 | C8 | 123.8° | 120.0° |
| H18 | N3 | C8 | 118.1° | 120.0° |
| C17 | C16 | C18 | 110.9° | 109.5° |
| C17 | C16 | H19 | 107.7° | 109.5° |
| C16 | C17 | O6 | 120.5° | 120.0° |
| C16 | C17 | N4 | 112.3° | 120.0° |
| C18 | C16 | H19 | 107.5° | 109.5° |
| C16 | C18 | C19 | 112.9° | 109.5° |
| C16 | C18 | H20 | 108.6° | 109.4° |
| C16 | C18 | H21 | 108.6° | 109.4° |
| O6 | C17 | N4 | 126.8° | 119.9° |
| C19 | C18 | H20 | 108.6° | 109.5° |
| C19 | C18 | H21 | 108.6° | 109.5° |
| C18 | C19 | C20 | 113.4° | 109.5° |
| C18 | C19 | C21 | 113.2° | 109.5° |
| C18 | C19 | H22 | 106.5° | 109.4° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| C20 | C19 | C21 | 109.8° | 109.5° |
| C20 | C19 | H22 | 106.7° | 109.5° |
| C19 | C20 | H23 | 109.5° | 109.5° |
| C19 | C20 | H24 | 109.4° | 109.4° |
| C19 | C20 | H25 | 109.5° | 109.5° |
| C21 | C19 | H22 | 106.7° | 109.5° |
| C19 | C21 | H26 | 109.5° | 109.4° |
| C19 | C21 | H27 | 109.4° | 109.4° |
| C19 | C21 | H28 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H23 | C20 | H25 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H26 | C21 | H28 | 109.4° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| C22 | N4 | H29 | 121.0° | 120.0° |
| N4 | C22 | C23 | 110.6° | 109.5° |
| N4 | C22 | C24 | 111.9° | 109.4° |
| N4 | C22 | H30 | 109.0° | 109.5° |
| C22 | N4 | C17 | 118.0° | 120.0° |
| H29 | N4 | C17 | 121.0° | 120.0° |
| C23 | C22 | C24 | 108.9° | 109.5° |
| C23 | C22 | H30 | 108.2° | 109.5° |
| C22 | C23 | O7 | 120.9° | 120.0° |
| C22 | C23 | N5 | 114.6° | 120.0° |
| C24 | C22 | H30 | 108.0° | 109.5° |
| C22 | C24 | H31 | 109.5° | 109.5° |
| C22 | C24 | H32 | 109.5° | 109.5° |
| C22 | C24 | H33 | 109.4° | 109.5° |
| O7 | C23 | N5 | 124.5° | 120.0° |
| H31 | C24 | H32 | 109.5° | 109.5° |
| H31 | C24 | H33 | 109.5° | 109.5° |
| H32 | C24 | H33 | 109.5° | 109.5° |
| C25 | N5 | H34 | 122.1° | 120.0° |
| N5 | C25 | C26 | 109.1° | 109.5° |
| N5 | C25 | C27 | 113.2° | 109.4° |
| N5 | C25 | H35 | 108.7° | 109.5° |
| C25 | N5 | C23 | 115.7° | 120.0° |
| H34 | N5 | C23 | 122.2° | 119.9° |
| C26 | C25 | C27 | 110.2° | 109.5° |
| C26 | C25 | H35 | 108.0° | 109.5° |
| C25 | C26 | O8 | 117.8° | 120.1° |
| C25 | C26 | N6 | 115.4° | 120.0° |
| C27 | C25 | H35 | 107.6° | 109.5° |
| C25 | C27 | C28 | 111.4° | 109.5° |
| C25 | C27 | H36 | 109.0° | 109.5° |
| C25 | C27 | H37 | 109.0° | 109.5° |
| O8 | C26 | N6 | 126.7° | 119.9° |
| C28 | C27 | H36 | 109.0° | 109.4° |
| C28 | C27 | H37 | 109.0° | 109.5° |
| C27 | C28 | C29 | 106.5° | 109.5° |
| C27 | C28 | H38 | 110.2° | 109.4° |
| C27 | C28 | H39 | 110.2° | 109.5° |
| H36 | C27 | H37 | 109.5° | 109.4° |
| C29 | C28 | H38 | 110.2° | 109.5° |
| C29 | C28 | H39 | 110.2° | 109.5° |
| C28 | C29 | O9 | 121.2° | 120.0° |
| C28 | C29 | O10 | 119.3° | 120.0° |
| H38 | C28 | H39 | 109.5° | 109.4° |
| O9 | C29 | O10 | 119.5° | 120.0° |
| C29 | O10 | H40 | 109.5° | 117.0° |
| C30 | N6 | H41 | 119.7° | 120.0° |
| N6 | C30 | C31 | 112.7° | 109.5° |
| N6 | C30 | H42 | 108.6° | 109.5° |
| N6 | C30 | H43 | 108.7° | 109.5° |
| C30 | N6 | C26 | 120.6° | 120.0° |
| H41 | N6 | C26 | 119.7° | 120.0° |
| C31 | C30 | H42 | 108.7° | 109.5° |
| C31 | C30 | H43 | 108.7° | 109.4° |
| C30 | C31 | O11 | 119.1° | 120.0° |
| C30 | C31 | N7 | 115.2° | 120.0° |
| H42 | C30 | H43 | 109.5° | 109.5° |
| O11 | C31 | N7 | 125.7° | 120.0° |
| C32 | N7 | H44 | 118.8° | 120.1° |
| N7 | C32 | C33 | 111.4° | 109.4° |
| N7 | C32 | H45 | 109.0° | 109.5° |
| N7 | C32 | H46 | 109.0° | 109.5° |
| C32 | N7 | C31 | 122.5° | 120.0° |
| H44 | N7 | C31 | 118.8° | 120.0° |
| C33 | C32 | H45 | 109.0° | 109.4° |
| C33 | C32 | H46 | 109.0° | 109.5° |
| C32 | C33 | O12 | 119.2° | 120.0° |
| C32 | C33 | N8 | 118.0° | 120.0° |
| H45 | C32 | H46 | 109.5° | 109.5° |
| O12 | C33 | N8 | 122.8° | 120.0° |
| C34 | N8 | H47 | 119.7° | 120.0° |
| N8 | C34 | C35 | 111.8° | 109.4° |
| N8 | C34 | H48 | 108.9° | 109.5° |
| N8 | C34 | H49 | 108.9° | 109.5° |
| C34 | N8 | C33 | 120.6° | 120.0° |
| H47 | N8 | C33 | 119.7° | 120.0° |
| C35 | C34 | H48 | 108.9° | 109.5° |
| C35 | C34 | H49 | 108.9° | 109.5° |
| C34 | C35 | O13 | 120.8° | 120.0° |
| C34 | C35 | N9 | 113.0° | 120.0° |
| H48 | C34 | H49 | 109.5° | 109.5° |
| O13 | C35 | N9 | 125.6° | 120.0° |
| C36 | N9 | H50 | 116.5° | 120.0° |
| N9 | C36 | C37 | 110.8° | 109.5° |
| N9 | C36 | C38 | 107.8° | 109.5° |
| N9 | C36 | H51 | 110.1° | 109.5° |
| C36 | N9 | C35 | 126.9° | 120.0° |
| H50 | N9 | C35 | 116.5° | 120.0° |
| C37 | C36 | C38 | 110.5° | 109.4° |
| C37 | C36 | H51 | 109.1° | 109.5° |
| C36 | C37 | O14 | 122.4° | 120.0° |
| C36 | C37 | N10 | 116.0° | 120.0° |
| C38 | C36 | H51 | 108.5° | 109.5° |
| C36 | C38 | C39 | 111.7° | 109.4° |
| C36 | C38 | C40 | 116.7° | 109.5° |
| C36 | C38 | H52 | 107.0° | 109.5° |
| O14 | C37 | N10 | 121.6° | 120.0° |
| C39 | C38 | C40 | 106.1° | 109.5° |
| C39 | C38 | H52 | 107.6° | 109.5° |
| C38 | C39 | H53 | 109.5° | 109.5° |
| C38 | C39 | H54 | 109.4° | 109.5° |
| C38 | C39 | H55 | 109.4° | 109.5° |
| C40 | C38 | H52 | 107.3° | 109.5° |
| C38 | C40 | H56 | 109.5° | 109.5° |
| C38 | C40 | H57 | 109.5° | 109.5° |
| C38 | C40 | H58 | 109.5° | 109.5° |
| H53 | C39 | H54 | 109.5° | 109.4° |
| H53 | C39 | H55 | 109.5° | 109.4° |
| H54 | C39 | H55 | 109.5° | 109.5° |
| H56 | C40 | H57 | 109.4° | 109.4° |
| H56 | C40 | H58 | 109.5° | 109.4° |
| H57 | C40 | H58 | 109.5° | 109.5° |
| C41 | N10 | H59 | 119.4° | 120.0° |
| N10 | C41 | C42 | 111.9° | 109.5° |
| N10 | C41 | C43 | 106.3° | 109.5° |
| N10 | C41 | H60 | 110.5° | 109.5° |
| C41 | N10 | C37 | 121.1° | 120.0° |
| H59 | N10 | C37 | 119.5° | 120.0° |
| C42 | C41 | C43 | 109.0° | 109.5° |
| C42 | C41 | H60 | 109.4° | 109.5° |
| C41 | C42 | O15 | 123.7° | 109.5° |
| C41 | C42 | H61 | 104.4° | 109.4° |
| C41 | C42 | C47 | 109.7° | 109.5° |
| C43 | C41 | H60 | 109.5° | 109.4° |
| C41 | C43 | C44 | 111.2° | 109.5° |
| C41 | C43 | H63 | 109.1° | 109.4° |
| C41 | C43 | H64 | 109.0° | 109.5° |
| O15 | C42 | H61 | 108.0° | 109.5° |
| C42 | O15 | H62 | 109.5° | 114.0° |
| O15 | C42 | C47 | 104.8° | 109.5° |
| H61 | C42 | C47 | 104.7° | 109.4° |
| C44 | C43 | H63 | 109.0° | 109.5° |
| C44 | C43 | H64 | 109.0° | 109.5° |
| C43 | C44 | C45 | 111.3° | 109.4° |
| C43 | C44 | H65 | 109.0° | 109.4° |
| C43 | C44 | H66 | 109.0° | 109.5° |
| H63 | C43 | H64 | 109.5° | 109.5° |
| C45 | C44 | H65 | 109.0° | 109.5° |
| C45 | C44 | H66 | 109.0° | 109.5° |
| C44 | C45 | N11 | 108.6° | 109.5° |
| C44 | C45 | H67 | 109.7° | 109.5° |
| C44 | C45 | H68 | 109.7° | 109.5° |
| H65 | C44 | H66 | 109.5° | 109.5° |
| N11 | C45 | H67 | 109.7° | 109.4° |
| N11 | C45 | H68 | 109.7° | 109.4° |
| C45 | N11 | C46 | 116.4° | 120.0° |
| C45 | N11 | H69 | 121.8° | 119.9° |
| H67 | C45 | H68 | 109.5° | 109.5° |
| C46 | N11 | H69 | 121.8° | 120.0° |
| N11 | C46 | N12 | 117.4° | 120.0° |
| N11 | C46 | N13 | 120.7° | 120.0° |
| N12 | C46 | N13 | 121.3° | 120.0° |
| C46 | N12 | H70 | 120.0° | 120.0° |
| C46 | N12 | H73 | 120.0° | 120.0° |
| C46 | N13 | H71 | 120.0° | 119.9° |
| C46 | N13 | H72 | 120.0° | 120.0° |
| H70 | N12 | H73 | 120.0° | 120.0° |
| H71 | N13 | H72 | 120.0° | 120.1° |
| CL1 | C47 | H74 | 125.2° | 109.5° |
| CL1 | C47 | H75 | 125.2° | 109.5° |
| CL1 | C47 | C42 | 8.2° | 109.5° |
| H74 | C47 | H75 | 109.4° | 109.5° |
| H74 | C47 | C42 | 125.2° | 109.4° |
| H75 | C47 | C42 | 125.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 175.4° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 5.1° | 3.9° |
| O1 | C1 | N1 | H4 | 174.9° | 176.1° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 170.1° | 175.8° |
| C2 | C1 | N1 | H4 | 9.9° | 4.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 175.4° | 179.8° |
| H2 | C2 | C1 | N1 | 55.4° | 59.7° |
| H3 | C2 | C1 | N1 | 64.6° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 139.0° | 120.0° |
| N1 | C3 | C4 | H5 | 112.6° | 120.0° |
| N1 | C3 | C5 | H5 | 109.3° | 119.9° |
| N1 | C3 | C4 | O2 | 92.0° | 0.0° |
| N1 | C3 | C5 | C6 | 134.5° | 65.3° |
| N1 | C3 | C5 | H6 | 15.2° | 54.7° |
| N1 | C3 | C5 | H7 | 106.1° | 174.7° |
| N1 | C3 | C4 | N2 | 96.0° | 180.0° |
| H4 | N1 | C3 | C4 | 119.2° | 86.9° |
| H4 | N1 | C3 | C5 | 102.3° | 33.1° |
| H4 | N1 | C3 | H5 | 6.8° | 153.1° |
| C4 | C3 | C5 | H5 | 108.3° | 120.0° |
| C3 | C4 | O2 | N2 | 170.7° | 180.0° |
| C4 | C3 | C5 | C6 | 83.2° | 174.7° |
| C4 | C3 | C5 | H6 | 157.5° | 65.4° |
| C4 | C3 | C5 | H7 | 36.2° | 54.7° |
| C3 | C4 | N2 | C7 | 176.3° | 180.0° |
| C3 | C4 | N2 | H9 | 3.7° | 0.0° |
| C4 | C3 | N1 | C1 | 60.8° | 93.1° |
| C5 | C3 | C4 | O2 | 47.0° | 120.0° |
| C3 | C5 | C6 | H6 | 119.3° | 120.0° |
| C3 | C5 | C6 | H7 | 119.3° | 120.0° |
| C3 | C5 | H6 | H7 | 121.9° | 120.1° |
| C3 | C5 | C6 | O3 | 74.6° | 5.9° |
| C3 | C5 | C6 | O4 | 105.6° | 174.1° |
| C5 | C3 | N1 | C1 | 77.7° | 146.9° |
| C5 | C3 | C4 | N2 | 125.0° | 60.0° |
| H5 | C3 | C4 | O2 | 155.4° | 120.0° |
| H5 | C3 | C5 | C6 | 25.2° | 54.6° |
| H5 | C3 | C5 | H6 | 94.2° | 174.6° |
| H5 | C3 | C5 | H7 | 144.5° | 65.4° |
| H5 | C3 | N1 | C1 | 173.2° | 27.0° |
| H5 | C3 | C4 | N2 | 16.6° | 60.0° |
| O2 | C4 | N2 | C7 | 4.5° | 0.0° |
| O2 | C4 | N2 | H9 | 175.4° | 180.0° |
| C6 | C5 | H6 | H7 | 121.9° | 120.0° |
| C5 | C6 | O3 | O4 | 179.8° | 180.0° |
| C5 | C6 | O4 | H8 | 179.7° | 180.0° |
| H6 | C5 | C6 | O3 | 44.7° | 125.8° |
| H6 | C5 | C6 | O4 | 135.1° | 54.1° |
| H7 | C5 | C6 | O3 | 166.0° | 114.2° |
| H7 | C5 | C6 | O4 | 13.7° | 65.8° |
| O3 | C6 | O4 | H8 | 0.0° | 0.0° |
| C7 | N2 | H9 | C4 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 113.8° | 120.0° |
| N2 | C7 | C8 | H10 | 124.5° | 120.1° |
| N2 | C7 | C9 | H10 | 120.2° | 120.1° |
| N2 | C7 | C8 | O5 | 124.8° | 0.0° |
| N2 | C7 | C9 | C10 | 170.6° | 65.0° |
| N2 | C7 | C9 | H11 | 50.3° | 55.0° |
| N2 | C7 | C9 | H12 | 69.1° | 175.0° |
| N2 | C7 | C8 | N3 | 53.9° | 180.0° |
| H9 | N2 | C7 | C8 | 116.2° | 24.9° |
| H9 | N2 | C7 | C9 | 0.3° | 95.0° |
| H9 | N2 | C7 | H10 | 119.8° | 145.0° |
| C8 | C7 | C9 | H10 | 121.7° | 119.9° |
| C7 | C8 | O5 | N3 | 178.5° | 180.0° |
| C8 | C7 | C9 | C10 | 71.4° | 175.0° |
| C8 | C7 | C9 | H11 | 168.4° | 65.0° |
| C8 | C7 | C9 | H12 | 48.9° | 55.0° |
| C7 | C8 | N3 | C16 | 177.7° | 180.0° |
| C7 | C8 | N3 | H18 | 2.3° | 0.0° |
| C8 | C7 | N2 | C4 | 63.7° | 155.0° |
| C9 | C7 | C8 | O5 | 121.4° | 120.0° |
| C7 | C9 | C10 | H11 | 120.3° | 120.0° |
| C7 | C9 | C10 | H12 | 120.3° | 120.0° |
| C7 | C9 | H11 | H12 | 119.2° | 120.1° |
| C7 | C9 | C10 | C11 | 71.9° | 90.0° |
| C7 | C9 | C10 | C12 | 112.9° | 90.2° |
| C9 | C7 | N2 | C4 | 179.7° | 85.1° |
| C9 | C7 | C8 | N3 | 59.9° | 60.0° |
| H10 | C7 | C8 | O5 | 0.3° | 120.1° |
| H10 | C7 | C9 | C10 | 50.4° | 55.0° |
| H10 | C7 | C9 | H11 | 69.9° | 175.0° |
| H10 | C7 | C9 | H12 | 170.7° | 64.9° |
| H10 | C7 | N2 | C4 | 60.3° | 34.9° |
| H10 | C7 | C8 | N3 | 178.4° | 59.9° |
| O5 | C8 | N3 | C16 | 3.8° | 0.0° |
| O5 | C8 | N3 | H18 | 176.2° | 180.0° |
| C10 | C9 | H11 | H12 | 119.2° | 119.9° |
| C9 | C10 | C11 | C12 | 175.2° | 179.8° |
| C9 | C10 | C11 | C13 | 175.3° | 180.0° |
| C9 | C10 | C11 | H13 | 4.7° | 0.0° |
| C9 | C10 | C12 | C14 | 174.6° | 180.0° |
| C9 | C10 | C12 | H14 | 5.4° | 0.1° |
| H11 | C9 | C10 | C11 | 48.3° | 30.0° |
| H11 | C9 | C10 | C12 | 126.8° | 149.8° |
| H12 | C9 | C10 | C11 | 167.8° | 150.0° |
| H12 | C9 | C10 | C12 | 7.4° | 29.8° |
| C10 | C11 | C13 | H13 | 180.0° | 180.0° |
| C11 | C10 | C12 | C14 | 0.5° | 0.2° |
| C11 | C10 | C12 | H14 | 179.5° | 179.7° |
| C10 | C11 | C13 | C15 | 0.7° | 0.1° |
| C10 | C11 | C13 | H15 | 179.3° | 180.0° |
| C12 | C10 | C11 | C13 | 0.1° | 0.2° |
| C12 | C10 | C11 | H13 | 179.9° | 179.8° |
| C10 | C12 | C14 | H14 | 180.0° | 179.9° |
| C10 | C12 | C14 | C15 | 0.6° | 0.1° |
| C10 | C12 | C14 | H16 | 179.4° | 179.9° |
| C11 | C13 | C15 | H15 | 180.0° | 179.9° |
| C11 | C13 | C15 | C14 | 0.6° | 0.2° |
| C11 | C13 | C15 | H17 | 179.4° | 180.0° |
| H13 | C11 | C13 | C15 | 179.3° | 180.0° |
| H13 | C11 | C13 | H15 | 0.7° | 0.0° |
| C12 | C14 | C15 | C13 | 0.0° | 0.2° |
| C12 | C14 | C15 | H16 | 180.0° | 180.0° |
| C12 | C14 | C15 | H17 | 180.0° | 179.9° |
| H14 | C12 | C14 | C15 | 179.4° | 179.9° |
| H14 | C12 | C14 | H16 | 0.6° | 0.1° |
| C13 | C15 | C14 | H17 | 180.0° | 179.8° |
| C13 | C15 | C14 | H16 | 180.0° | 179.8° |
| H15 | C13 | C15 | C14 | 179.4° | 179.8° |
| H15 | C13 | C15 | H17 | 0.6° | 0.1° |
| H16 | C14 | C15 | H17 | 0.0° | 0.1° |
| C16 | N3 | H18 | C8 | 180.0° | 180.0° |
| N3 | C16 | C17 | C18 | 124.8° | 120.0° |
| N3 | C16 | C17 | H19 | 117.8° | 120.0° |
| N3 | C16 | C18 | H19 | 119.0° | 120.0° |
| N3 | C16 | C17 | O6 | 131.8° | 0.0° |
| N3 | C16 | C18 | C19 | 78.2° | 65.0° |
| N3 | C16 | C18 | H20 | 42.2° | 55.0° |
| N3 | C16 | C18 | H21 | 161.3° | 175.0° |
| N3 | C16 | C17 | N4 | 41.4° | 180.0° |
| H18 | N3 | C16 | C17 | 119.6° | 25.0° |
| H18 | N3 | C16 | C18 | 4.4° | 95.0° |
| H18 | N3 | C16 | H19 | 122.9° | 145.0° |
| C17 | C16 | C18 | H19 | 117.5° | 120.0° |
| C16 | C17 | O6 | N4 | 172.1° | 180.0° |
| C17 | C16 | C18 | C19 | 158.2° | 175.0° |
| C17 | C16 | C18 | H20 | 81.3° | 65.0° |
| C17 | C16 | C18 | H21 | 37.7° | 55.0° |
| C16 | C17 | N4 | C22 | 179.6° | 180.0° |
| C16 | C17 | N4 | H29 | 0.4° | 0.0° |
| C17 | C16 | N3 | C8 | 60.4° | 155.0° |
| C18 | C16 | C17 | O6 | 103.4° | 120.0° |
| C16 | C18 | C19 | H20 | 120.5° | 120.0° |
| C16 | C18 | C19 | H21 | 120.5° | 120.0° |
| C16 | C18 | H20 | H21 | 118.5° | 119.9° |
| C16 | C18 | C19 | C20 | 166.7° | 175.0° |
| C16 | C18 | C19 | C21 | 67.3° | 65.0° |
| C16 | C18 | C19 | H22 | 49.6° | 55.0° |
| C18 | C16 | N3 | C8 | 175.6° | 85.0° |
| C18 | C16 | C17 | N4 | 83.4° | 60.0° |
| H19 | C16 | C17 | O6 | 13.9° | 120.0° |
| H19 | C16 | C18 | C19 | 40.7° | 54.9° |
| H19 | C16 | C18 | H20 | 161.2° | 175.0° |
| H19 | C16 | C18 | H21 | 79.8° | 65.0° |
| H19 | C16 | N3 | C8 | 57.1° | 35.0° |
| H19 | C16 | C17 | N4 | 159.2° | 60.0° |
| O6 | C17 | N4 | C22 | 6.9° | 0.0° |
| O6 | C17 | N4 | H29 | 173.1° | 180.0° |
| C19 | C18 | H20 | H21 | 118.4° | 120.0° |
| C18 | C19 | C20 | C21 | 127.8° | 120.0° |
| C18 | C19 | C20 | H22 | 117.0° | 119.9° |
| C18 | C19 | C21 | H22 | 116.8° | 119.9° |
| C18 | C19 | C20 | H23 | 180.0° | 60.0° |
| C18 | C19 | C20 | H24 | 60.0° | 180.0° |
| C18 | C19 | C20 | H25 | 60.0° | 60.0° |
| C18 | C19 | C21 | H26 | 180.0° | 60.0° |
| C18 | C19 | C21 | H27 | 60.0° | 180.0° |
| C18 | C19 | C21 | H28 | 60.0° | 60.0° |
| H20 | C18 | C19 | C20 | 46.1° | 55.0° |
| H20 | C18 | C19 | C21 | 172.1° | 175.0° |
| H20 | C18 | C19 | H22 | 71.0° | 65.0° |
| H21 | C18 | C19 | C20 | 72.8° | 65.0° |
| H21 | C18 | C19 | C21 | 53.2° | 55.0° |
| H21 | C18 | C19 | H22 | 170.1° | 175.0° |
| C20 | C19 | C21 | H22 | 115.3° | 120.0° |
| C19 | C20 | H23 | H24 | 120.0° | 120.0° |
| C19 | C20 | H23 | H25 | 120.0° | 120.0° |
| C19 | C20 | H24 | H25 | 120.0° | 120.0° |
| C20 | C19 | C21 | H26 | 52.1° | 180.0° |
| C20 | C19 | C21 | H27 | 67.9° | 60.0° |
| C20 | C19 | C21 | H28 | 172.1° | 60.0° |
| C21 | C19 | C20 | H23 | 52.2° | 60.0° |
| C21 | C19 | C20 | H24 | 172.2° | 60.0° |
| C21 | C19 | C20 | H25 | 67.8° | 180.0° |
| C19 | C21 | H26 | H27 | 120.0° | 119.9° |
| C19 | C21 | H26 | H28 | 120.0° | 120.0° |
| C19 | C21 | H27 | H28 | 120.0° | 120.0° |
| H22 | C19 | C20 | H23 | 63.1° | 180.0° |
| H22 | C19 | C20 | H24 | 57.0° | 60.1° |
| H22 | C19 | C20 | H25 | 177.0° | 59.9° |
| H22 | C19 | C21 | H26 | 63.2° | 60.0° |
| H22 | C19 | C21 | H27 | 176.8° | 60.0° |
| H22 | C19 | C21 | H28 | 56.8° | 180.0° |
| H23 | C20 | H24 | H25 | 120.0° | 120.0° |
| H26 | C21 | H27 | H28 | 120.0° | 120.1° |
| C22 | N4 | H29 | C17 | 180.0° | 180.0° |
| N4 | C22 | C23 | C24 | 123.5° | 120.0° |
| N4 | C22 | C23 | H30 | 119.4° | 120.0° |
| N4 | C22 | C24 | H30 | 120.0° | 120.0° |
| N4 | C22 | C23 | O7 | 138.9° | 0.0° |
| N4 | C22 | C24 | H31 | 180.0° | 60.0° |
| N4 | C22 | C24 | H32 | 60.0° | 180.0° |
| N4 | C22 | C24 | H33 | 60.0° | 60.0° |
| N4 | C22 | C23 | N5 | 42.7° | 180.0° |
| H29 | N4 | C22 | C23 | 115.5° | 25.0° |
| H29 | N4 | C22 | C24 | 6.2° | 95.0° |
| H29 | N4 | C22 | H30 | 125.6° | 145.0° |
| C23 | C22 | C24 | H30 | 117.3° | 120.0° |
| C22 | C23 | O7 | N5 | 178.3° | 180.0° |
| C23 | C22 | C24 | H31 | 57.3° | 60.0° |
| C23 | C22 | C24 | H32 | 177.3° | 60.0° |
| C23 | C22 | C24 | H33 | 62.7° | 180.0° |
| C22 | C23 | N5 | C25 | 173.8° | 180.0° |
| C22 | C23 | N5 | H34 | 6.2° | 0.0° |
| C23 | C22 | N4 | C17 | 64.5° | 155.0° |
| C24 | C22 | C23 | O7 | 97.7° | 120.0° |
| C22 | C24 | H31 | H32 | 120.0° | 120.0° |
| C22 | C24 | H31 | H33 | 120.0° | 120.0° |
| C22 | C24 | H32 | H33 | 120.0° | 120.0° |
| C24 | C22 | N4 | C17 | 173.8° | 85.0° |
| C24 | C22 | C23 | N5 | 80.8° | 60.0° |
| H30 | C22 | C23 | O7 | 19.5° | 120.0° |
| H30 | C22 | C24 | H31 | 60.0° | 180.0° |
| H30 | C22 | C24 | H32 | 60.0° | 60.0° |
| H30 | C22 | C24 | H33 | 180.0° | 60.0° |
| H30 | C22 | N4 | C17 | 54.4° | 35.0° |
| H30 | C22 | C23 | N5 | 162.0° | 60.0° |
| O7 | C23 | N5 | C25 | 4.6° | 0.0° |
| O7 | C23 | N5 | H34 | 175.4° | 180.0° |
| H31 | C24 | H32 | H33 | 120.0° | 120.0° |
| C25 | N5 | H34 | C23 | 180.0° | 180.0° |
| N5 | C25 | C26 | C27 | 124.8° | 120.0° |
| N5 | C25 | C26 | H35 | 118.0° | 120.0° |
| N5 | C25 | C27 | H35 | 120.1° | 120.0° |
| N5 | C25 | C26 | O8 | 177.2° | 0.0° |
| N5 | C25 | C27 | C28 | 84.0° | 65.0° |
| N5 | C25 | C27 | H36 | 36.3° | 55.0° |
| N5 | C25 | C27 | H37 | 155.7° | 175.0° |
| N5 | C25 | C26 | N6 | 6.2° | 180.0° |
| H34 | N5 | C25 | C26 | 102.6° | 25.0° |
| H34 | N5 | C25 | C27 | 20.4° | 95.0° |
| H34 | N5 | C25 | H35 | 139.9° | 145.0° |
| C26 | C25 | C27 | H35 | 117.5° | 120.0° |
| C25 | C26 | O8 | N6 | 176.1° | 180.0° |
| C26 | C25 | C27 | C28 | 153.6° | 175.0° |
| C26 | C25 | C27 | H36 | 86.1° | 65.0° |
| C26 | C25 | C27 | H37 | 33.3° | 55.0° |
| C25 | C26 | N6 | C30 | 175.2° | 180.0° |
| C25 | C26 | N6 | H41 | 4.8° | 0.1° |
| C26 | C25 | N5 | C23 | 77.4° | 155.0° |
| C27 | C25 | C26 | O8 | 52.5° | 120.0° |
| C25 | C27 | C28 | H36 | 120.3° | 120.0° |
| C25 | C27 | C28 | H37 | 120.3° | 120.0° |
| C25 | C27 | H36 | H37 | 119.1° | 120.0° |
| C25 | C27 | C28 | C29 | 60.9° | 180.0° |
| C25 | C27 | C28 | H38 | 58.6° | 60.0° |
| C25 | C27 | C28 | H39 | 179.6° | 60.0° |
| C27 | C25 | N5 | C23 | 159.6° | 85.0° |
| C27 | C25 | C26 | N6 | 131.0° | 60.0° |
| H35 | C25 | C26 | O8 | 64.8° | 120.0° |
| H35 | C25 | C27 | C28 | 36.1° | 55.0° |
| H35 | C25 | C27 | H36 | 156.4° | 175.0° |
| H35 | C25 | C27 | H37 | 84.2° | 65.0° |
| H35 | C25 | N5 | C23 | 40.2° | 35.0° |
| H35 | C25 | C26 | N6 | 111.7° | 60.0° |
| O8 | C26 | N6 | C30 | 0.9° | 0.0° |
| O8 | C26 | N6 | H41 | 179.1° | 179.9° |
| C28 | C27 | H36 | H37 | 119.1° | 120.0° |
| C27 | C28 | C29 | H38 | 119.5° | 120.0° |
| C27 | C28 | C29 | H39 | 119.5° | 120.0° |
| C27 | C28 | H38 | H39 | 121.4° | 120.0° |
| C27 | C28 | C29 | O9 | 30.2° | 0.1° |
| C27 | C28 | C29 | O10 | 149.3° | 180.0° |
| H36 | C27 | C28 | C29 | 178.8° | 60.0° |
| H36 | C27 | C28 | H38 | 61.6° | 180.0° |
| H36 | C27 | C28 | H39 | 59.3° | 60.0° |
| H37 | C27 | C28 | C29 | 59.4° | 59.9° |
| H37 | C27 | C28 | H38 | 178.9° | 60.0° |
| H37 | C27 | C28 | H39 | 60.1° | 180.0° |
| C29 | C28 | H38 | H39 | 121.4° | 120.0° |
| C28 | C29 | O9 | O10 | 179.6° | 179.9° |
| C28 | C29 | O10 | H40 | 179.6° | 180.0° |
| H38 | C28 | C29 | O9 | 149.7° | 120.0° |
| H38 | C28 | C29 | O10 | 29.8° | 60.1° |
| H39 | C28 | C29 | O9 | 89.3° | 120.0° |
| H39 | C28 | C29 | O10 | 91.1° | 59.9° |
| O9 | C29 | O10 | H40 | 0.0° | 0.1° |
| C30 | N6 | H41 | C26 | 180.0° | 179.9° |
| N6 | C30 | C31 | H42 | 120.5° | 120.0° |
| N6 | C30 | C31 | H43 | 120.5° | 120.0° |
| N6 | C30 | H42 | H43 | 118.5° | 120.0° |
| N6 | C30 | C31 | O11 | 159.5° | 0.0° |
| N6 | C30 | C31 | N7 | 22.9° | 180.0° |
| H41 | N6 | C30 | C31 | 94.4° | 0.1° |
| H41 | N6 | C30 | H42 | 26.1° | 120.0° |
| H41 | N6 | C30 | H43 | 145.1° | 119.9° |
| C31 | C30 | H42 | H43 | 118.5° | 120.0° |
| C30 | C31 | O11 | N7 | 177.3° | 179.9° |
| C30 | C31 | N7 | C32 | 178.5° | 180.0° |
| C30 | C31 | N7 | H44 | 1.5° | 0.0° |
| C31 | C30 | N6 | C26 | 85.6° | 180.0° |
| H42 | C30 | C31 | O11 | 80.0° | 120.0° |
| H42 | C30 | N6 | C26 | 153.9° | 60.0° |
| H42 | C30 | C31 | N7 | 97.6° | 60.0° |
| H43 | C30 | C31 | O11 | 39.0° | 120.0° |
| H43 | C30 | N6 | C26 | 34.9° | 60.0° |
| H43 | C30 | C31 | N7 | 143.4° | 60.0° |
| O11 | C31 | N7 | C32 | 4.1° | 0.1° |
| O11 | C31 | N7 | H44 | 175.9° | 179.9° |
| C32 | N7 | H44 | C31 | 180.0° | 180.0° |
| N7 | C32 | C33 | H45 | 120.3° | 120.0° |
| N7 | C32 | C33 | H46 | 120.3° | 120.0° |
| N7 | C32 | H45 | H46 | 119.1° | 120.1° |
| N7 | C32 | C33 | O12 | 17.9° | 0.0° |
| N7 | C32 | C33 | N8 | 160.9° | 180.0° |
| H44 | N7 | C32 | C33 | 102.5° | 0.0° |
| H44 | N7 | C32 | H45 | 137.2° | 119.9° |
| H44 | N7 | C32 | H46 | 17.8° | 120.0° |
| C33 | C32 | H45 | H46 | 119.1° | 120.0° |
| C32 | C33 | O12 | N8 | 178.8° | 179.9° |
| C32 | C33 | N8 | C34 | 179.2° | 180.0° |
| C32 | C33 | N8 | H47 | 0.8° | 0.1° |
| C33 | C32 | N7 | C31 | 77.5° | 180.0° |
| H45 | C32 | C33 | O12 | 138.2° | 120.0° |
| H45 | C32 | N7 | C31 | 42.8° | 60.1° |
| H45 | C32 | C33 | N8 | 40.6° | 60.0° |
| H46 | C32 | C33 | O12 | 102.4° | 120.0° |
| H46 | C32 | N7 | C31 | 162.2° | 60.0° |
| H46 | C32 | C33 | N8 | 78.8° | 60.0° |
| O12 | C33 | N8 | C34 | 0.3° | 0.0° |
| O12 | C33 | N8 | H47 | 179.7° | 180.0° |
| C34 | N8 | H47 | C33 | 180.0° | 180.0° |
| N8 | C34 | C35 | H48 | 120.3° | 120.0° |
| N8 | C34 | C35 | H49 | 120.3° | 120.0° |
| N8 | C34 | H48 | H49 | 118.9° | 120.0° |
| N8 | C34 | C35 | O13 | 67.2° | 0.0° |
| N8 | C34 | C35 | N9 | 120.6° | 180.0° |
| H47 | N8 | C34 | C35 | 22.4° | 0.0° |
| H47 | N8 | C34 | H48 | 142.8° | 120.0° |
| H47 | N8 | C34 | H49 | 97.9° | 120.0° |
| C35 | C34 | H48 | H49 | 118.9° | 120.0° |
| C34 | C35 | O13 | N9 | 171.1° | 180.0° |
| C34 | C35 | N9 | C36 | 176.4° | 180.0° |
| C34 | C35 | N9 | H50 | 3.6° | 0.0° |
| C35 | C34 | N8 | C33 | 157.6° | 180.0° |
| H48 | C34 | C35 | O13 | 172.5° | 120.0° |
| H48 | C34 | N8 | C33 | 37.2° | 60.0° |
| H48 | C34 | C35 | N9 | 0.3° | 60.0° |
| H49 | C34 | C35 | O13 | 53.1° | 120.0° |
| H49 | C34 | N8 | C33 | 82.1° | 60.0° |
| H49 | C34 | C35 | N9 | 119.0° | 60.0° |
| O13 | C35 | N9 | C36 | 4.6° | 0.0° |
| O13 | C35 | N9 | H50 | 175.4° | 180.0° |
| C36 | N9 | H50 | C35 | 180.0° | 180.0° |
| N9 | C36 | C37 | C38 | 119.4° | 120.0° |
| N9 | C36 | C37 | H51 | 121.4° | 120.0° |
| N9 | C36 | C38 | H51 | 119.2° | 120.0° |
| N9 | C36 | C37 | O14 | 35.1° | 7.0° |
| N9 | C36 | C38 | C39 | 58.0° | 66.4° |
| N9 | C36 | C38 | C40 | 64.4° | 53.6° |
| N9 | C36 | C38 | H52 | 175.5° | 173.6° |
| N9 | C36 | C37 | N10 | 145.1° | 173.0° |
| H50 | N9 | C36 | C37 | 111.1° | 25.0° |
| H50 | N9 | C36 | C38 | 10.0° | 95.0° |
| H50 | N9 | C36 | H51 | 128.2° | 145.0° |
| C37 | C36 | C38 | H51 | 119.6° | 120.0° |
| C36 | C37 | O14 | N10 | 179.7° | 180.0° |
| C37 | C36 | C38 | C39 | 179.2° | 173.6° |
| C37 | C36 | C38 | C40 | 56.9° | 66.4° |
| C37 | C36 | C38 | H52 | 63.3° | 53.6° |
| C36 | C37 | N10 | C41 | 178.2° | 174.8° |
| C36 | C37 | N10 | H59 | 1.8° | 5.2° |
| C37 | C36 | N9 | C35 | 68.9° | 155.0° |
| C38 | C36 | C37 | O14 | 84.3° | 113.0° |
| C36 | C38 | C39 | C40 | 128.2° | 120.0° |
| C36 | C38 | C39 | H52 | 117.1° | 120.0° |
| C36 | C38 | C40 | H52 | 119.9° | 120.0° |
| C36 | C38 | C39 | H53 | 180.0° | 66.6° |
| C36 | C38 | C39 | H54 | 60.0° | 173.4° |
| C36 | C38 | C39 | H55 | 60.0° | 53.4° |
| C36 | C38 | C40 | H56 | 180.0° | 66.1° |
| C36 | C38 | C40 | H57 | 60.0° | 173.9° |
| C36 | C38 | C40 | H58 | 60.0° | 53.9° |
| C38 | C36 | C37 | N10 | 95.4° | 67.1° |
| C38 | C36 | N9 | C35 | 170.0° | 85.0° |
| H51 | C36 | C37 | O14 | 156.5° | 127.1° |
| H51 | C36 | C38 | C39 | 61.2° | 53.6° |
| H51 | C36 | C38 | C40 | 176.4° | 173.6° |
| H51 | C36 | C38 | H52 | 56.3° | 66.4° |
| H51 | C36 | C37 | N10 | 23.8° | 52.9° |
| H51 | C36 | N9 | C35 | 51.8° | 35.0° |
| O14 | C37 | N10 | C41 | 2.1° | 5.2° |
| O14 | C37 | N10 | H59 | 177.9° | 174.8° |
| C39 | C38 | C40 | H52 | 114.8° | 120.0° |
| C38 | C39 | H53 | H54 | 120.0° | 120.0° |
| C38 | C39 | H53 | H55 | 120.0° | 120.1° |
| C38 | C39 | H54 | H55 | 120.0° | 120.1° |
| C39 | C38 | C40 | H56 | 54.7° | 173.9° |
| C39 | C38 | C40 | H57 | 65.3° | 54.0° |
| C39 | C38 | C40 | H58 | 174.8° | 66.1° |
| C40 | C38 | C39 | H53 | 51.8° | 53.4° |
| C40 | C38 | C39 | H54 | 171.8° | 66.6° |
| C40 | C38 | C39 | H55 | 68.2° | 173.4° |
| C38 | C40 | H56 | H57 | 120.0° | 120.0° |
| C38 | C40 | H56 | H58 | 120.0° | 120.0° |
| C38 | C40 | H57 | H58 | 120.0° | 120.1° |
| H52 | C38 | C39 | H53 | 62.9° | 173.4° |
| H52 | C38 | C39 | H54 | 57.1° | 53.4° |
| H52 | C38 | C39 | H55 | 177.1° | 66.6° |
| H52 | C38 | C40 | H56 | 60.1° | 53.9° |
| H52 | C38 | C40 | H57 | 179.9° | 66.1° |
| H52 | C38 | C40 | H58 | 59.9° | 173.9° |
| H53 | C39 | H54 | H55 | 120.0° | 119.9° |
| H56 | C40 | H57 | H58 | 120.0° | 119.9° |
| C41 | N10 | H59 | C37 | 180.0° | 180.0° |
| N10 | C41 | C42 | C43 | 117.4° | 120.1° |
| N10 | C41 | C42 | H60 | 122.8° | 120.0° |
| N10 | C41 | C43 | H60 | 119.4° | 120.0° |
| N10 | C41 | C42 | O15 | 132.1° | 174.2° |
| N10 | C41 | C42 | H61 | 104.2° | 54.2° |
| N10 | C41 | C43 | C44 | 68.3° | 65.0° |
| N10 | C41 | C43 | H63 | 51.9° | 55.0° |
| N10 | C41 | C43 | H64 | 171.4° | 175.0° |
| N10 | C41 | C42 | C47 | 7.6° | 65.7° |
| H59 | N10 | C41 | C42 | 61.9° | 89.2° |
| H59 | N10 | C41 | C43 | 57.1° | 30.9° |
| H59 | N10 | C41 | H60 | 175.9° | 150.8° |
| C42 | C41 | C43 | H60 | 119.7° | 119.9° |
| C41 | C42 | O15 | H61 | 122.1° | 120.0° |
| C41 | C42 | O15 | C47 | 126.6° | 120.0° |
| C41 | C42 | H61 | C47 | 115.3° | 120.0° |
| C41 | C42 | O15 | H62 | 180.0° | 59.9° |
| C42 | C41 | C43 | C44 | 170.8° | 175.0° |
| C42 | C41 | C43 | H63 | 68.9° | 65.0° |
| C42 | C41 | C43 | H64 | 50.6° | 54.9° |
| C41 | C42 | C47 | CL1 | 67.2° | 173.8° |
| C41 | C42 | C47 | H74 | 160.1° | 53.8° |
| C41 | C42 | C47 | H75 | 25.7° | 66.1° |
| C42 | C41 | N10 | C37 | 118.1° | 90.8° |
| C43 | C41 | C42 | O15 | 110.6° | 54.2° |
| C43 | C41 | C42 | H61 | 13.2° | 65.8° |
| C41 | C43 | C44 | H63 | 120.3° | 119.9° |
| C41 | C43 | C44 | H64 | 120.2° | 120.0° |
| C41 | C43 | H63 | H64 | 119.2° | 120.0° |
| C41 | C43 | C44 | C45 | 173.8° | 180.0° |
| C41 | C43 | C44 | H65 | 65.9° | 60.0° |
| C41 | C43 | C44 | H66 | 53.5° | 60.0° |
| C43 | C41 | N10 | C37 | 122.9° | 149.2° |
| C43 | C41 | C42 | C47 | 124.9° | 174.2° |
| H60 | C41 | C42 | O15 | 9.2° | 65.7° |
| H60 | C41 | C42 | H61 | 133.0° | 174.2° |
| H60 | C41 | C43 | C44 | 51.1° | 55.0° |
| H60 | C41 | C43 | H63 | 171.3° | 175.0° |
| H60 | C41 | C43 | H64 | 69.2° | 65.0° |
| H60 | C41 | N10 | C37 | 4.1° | 29.2° |
| H60 | C41 | C42 | C47 | 115.3° | 54.3° |
| O15 | C42 | H61 | C47 | 111.3° | 120.0° |
| O15 | C42 | C47 | CL1 | 157.9° | 66.1° |
| O15 | C42 | C47 | H74 | 65.0° | 173.9° |
| O15 | C42 | C47 | H75 | 109.2° | 53.9° |
| H61 | C42 | O15 | H62 | 57.9° | 60.1° |
| H61 | C42 | C47 | CL1 | 44.3° | 53.9° |
| H61 | C42 | C47 | H74 | 48.6° | 66.1° |
| H61 | C42 | C47 | H75 | 137.2° | 173.9° |
| H62 | O15 | C42 | C47 | 53.3° | 180.0° |
| C44 | C43 | H63 | H64 | 119.2° | 120.0° |
| C43 | C44 | C45 | H65 | 120.3° | 120.0° |
| C43 | C44 | C45 | H66 | 120.3° | 120.0° |
| C43 | C44 | H65 | H66 | 119.2° | 120.0° |
| C43 | C44 | C45 | N11 | 174.2° | 180.0° |
| C43 | C44 | C45 | H67 | 65.9° | 60.0° |
| C43 | C44 | C45 | H68 | 54.4° | 60.0° |
| H63 | C43 | C44 | C45 | 53.5° | 60.0° |
| H63 | C43 | C44 | H65 | 173.8° | 180.0° |
| H63 | C43 | C44 | H66 | 66.8° | 59.9° |
| H64 | C43 | C44 | C45 | 66.0° | 60.0° |
| H64 | C43 | C44 | H65 | 54.3° | 60.0° |
| H64 | C43 | C44 | H66 | 173.7° | 180.0° |
| C45 | C44 | H65 | H66 | 119.1° | 120.0° |
| C44 | C45 | N11 | H67 | 119.9° | 120.0° |
| C44 | C45 | N11 | H68 | 119.9° | 120.0° |
| C44 | C45 | H67 | H68 | 120.4° | 120.0° |
| C44 | C45 | N11 | C46 | 179.7° | 180.0° |
| C44 | C45 | N11 | H69 | 0.3° | 0.0° |
| H65 | C44 | C45 | N11 | 54.0° | 60.0° |
| H65 | C44 | C45 | H67 | 173.8° | 180.0° |
| H65 | C44 | C45 | H68 | 65.9° | 59.9° |
| H66 | C44 | C45 | N11 | 65.5° | 60.0° |
| H66 | C44 | C45 | H67 | 54.4° | 59.9° |
| H66 | C44 | C45 | H68 | 174.7° | 180.0° |
| N11 | C45 | H67 | H68 | 120.4° | 120.0° |
| C45 | N11 | C46 | H69 | 180.0° | 180.0° |
| C45 | N11 | C46 | N12 | 1.4° | 0.0° |
| C45 | N11 | C46 | N13 | 169.8° | 180.0° |
| H67 | C45 | N11 | C46 | 59.8° | 60.0° |
| H67 | C45 | N11 | H69 | 120.2° | 120.0° |
| H68 | C45 | N11 | C46 | 60.5° | 60.0° |
| H68 | C45 | N11 | H69 | 119.5° | 120.0° |
| N11 | C46 | N12 | N13 | 171.1° | 180.0° |
| N11 | C46 | N12 | H70 | 171.1° | 0.0° |
| N11 | C46 | N13 | H71 | 170.9° | 0.1° |
| N11 | C46 | N13 | H72 | 9.1° | 180.0° |
| N11 | C46 | N12 | H73 | 8.8° | 179.9° |
| H69 | N11 | C46 | N12 | 178.6° | 180.0° |
| H69 | N11 | C46 | N13 | 10.2° | 0.1° |
| C46 | N12 | H70 | H73 | 179.9° | 179.9° |
| N12 | C46 | N13 | H71 | 0.0° | 180.0° |
| N12 | C46 | N13 | H72 | 180.0° | 0.1° |
| N13 | C46 | N12 | H70 | 0.0° | 179.9° |
| C46 | N13 | H71 | H72 | 180.0° | 179.9° |
| N13 | C46 | N12 | H73 | 180.0° | 0.0° |
| CL1 | C47 | H74 | H75 | 175.0° | 120.1° |
| CL1 | C47 | H74 | C42 | 10.0° | 120.0° |
| CL1 | C47 | H75 | C42 | 10.0° | 120.0° |
| H74 | C47 | H75 | C42 | 175.0° | 119.9° |
