PRD_002454
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.53Å | 54.74Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C4 | H6 | sing | 1.09Å | 0.00Å | |
| C4 | H7 | sing | 1.09Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C5 | H8 | sing | 1.09Å | 0.00Å | |
| C5 | H9 | sing | 1.09Å | 0.00Å | |
| C6 | N2 | sing | 1.47Å | 0.00Å | |
| C6 | H10 | sing | 1.09Å | 0.00Å | |
| C6 | H11 | sing | 1.09Å | 0.00Å | |
| N2 | H12 | sing | 1.01Å | 0.00Å | |
| N2 | H13 | sing | 1.01Å | 0.00Å | |
| N2 | H14 | sing | 1.01Å | 0.00Å | |
| N3 | C7 | sing | 1.47Å | 1.43Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C7 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.19Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C10 | C12 | sing | 1.53Å | 1.48Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| N4 | C13 | sing | 1.46Å | 1.44Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | C17 | sing | 1.47Å | 1.43Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.17Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| N7 | C23 | sing | 1.46Å | 1.46Å | |
| N7 | H43 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.49Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | O6 | doub | 1.21Å | 1.16Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | O7 | doub | 1.21Å | 1.18Å | |
| C27 | N8 | sing | 1.35Å | 1.28Å | |
| N8 | H49 | sing | 0.97Å | 1.00Å | |
| N8 | H50 | sing | 0.97Å | 1.00Å | |
| N9 | C28 | sing | 1.47Å | 1.44Å | |
| N9 | H51 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | O8 | doub | 1.21Å | 1.23Å | |
| C30 | C31 | sing | 1.51Å | 1.48Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C34 | sing | 1.38Å | 1.37Å | Aromatic |
| C32 | H55 | sing | 1.08Å | 1.08Å | |
| C33 | C35 | doub | 1.38Å | 1.36Å | Aromatic |
| C33 | H56 | sing | 1.08Å | 1.08Å | |
| C34 | C36 | doub | 1.38Å | 1.37Å | Aromatic |
| C34 | H57 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | H58 | sing | 1.08Å | 1.08Å | |
| C36 | H59 | sing | 1.08Å | 1.08Å | |
| N10 | C37 | sing | 1.46Å | 1.46Å | |
| N10 | H60 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C37 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | O9 | doub | 1.21Å | 1.19Å | |
| C38 | C46 | sing | 1.51Å | 1.53Å | |
| C39 | C41 | sing | 1.51Å | 1.53Å | |
| C39 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | H64 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | H65 | sing | 1.08Å | 1.08Å | |
| C43 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | H66 | sing | 1.08Å | 1.08Å | |
| C44 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | H67 | sing | 1.08Å | 1.08Å | |
| C45 | H68 | sing | 1.08Å | 1.08Å | |
| C46 | CL1 | sing | 1.80Å | 42.39Å | |
| C46 | H69 | sing | 1.09Å | 1.10Å | |
| C46 | H70 | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.35Å | 1.31Å | |
| C8 | N4 | sing | 1.35Å | 1.33Å | |
| C14 | N6 | sing | 1.35Å | 1.34Å | |
| C18 | N7 | sing | 1.35Å | 1.31Å | |
| C24 | N9 | sing | 1.35Å | 1.32Å | |
| C29 | N10 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 112.1° | 109.5° |
| N1 | C1 | C3 | 109.7° | 109.5° |
| N1 | C1 | H3 | 107.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 115.0° | 109.4° |
| C2 | C1 | H3 | 106.2° | 109.4° |
| C1 | C2 | O1 | 122.1° | 120.0° |
| C1 | C2 | N3 | 117.6° | 120.1° |
| C3 | C1 | H3 | 106.2° | 109.5° |
| C1 | C3 | C4 | 40.5° | 109.5° |
| C1 | C3 | H4 | 122.8° | 109.5° |
| C1 | C3 | H5 | 122.8° | 109.5° |
| O1 | C2 | N3 | 120.3° | 120.0° |
| C4 | C3 | H4 | 122.8° | 109.5° |
| C4 | C3 | H5 | 122.8° | 109.4° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C3 | C4 | H6 | 90.0° | 109.5° |
| C3 | C4 | H7 | 90.0° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| C5 | C4 | H6 | 90.0° | 109.5° |
| C5 | C4 | H7 | 90.0° | 109.5° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| C4 | C5 | H8 | 90.0° | 109.5° |
| C4 | C5 | H9 | 90.0° | 109.5° |
| H6 | C4 | H7 | 90.0° | 109.5° |
| C6 | C5 | H8 | 90.0° | 109.5° |
| C6 | C5 | H9 | 90.0° | 109.4° |
| C5 | C6 | N2 | 90.0° | 109.5° |
| C5 | C6 | H10 | 90.0° | 109.5° |
| C5 | C6 | H11 | 90.0° | 109.4° |
| H8 | C5 | H9 | 90.0° | 109.5° |
| N2 | C6 | H10 | 90.0° | 109.5° |
| N2 | C6 | H11 | 90.0° | 109.5° |
| C6 | N2 | H12 | 90.0° | 109.5° |
| C6 | N2 | H13 | 90.0° | 109.4° |
| C6 | N2 | H14 | 90.0° | 109.5° |
| H10 | C6 | H11 | 90.0° | 109.5° |
| H12 | N2 | H13 | 90.0° | 109.4° |
| H12 | N2 | H14 | 90.0° | 109.5° |
| H13 | N2 | H14 | 90.0° | 109.5° |
| C7 | N3 | H15 | 119.5° | 120.0° |
| N3 | C7 | C8 | 105.2° | 109.5° |
| N3 | C7 | C9 | 111.7° | 109.5° |
| N3 | C7 | H16 | 111.5° | 109.4° |
| C7 | N3 | C2 | 121.2° | 120.0° |
| H15 | N3 | C2 | 119.4° | 120.0° |
| C8 | C7 | C9 | 107.0° | 109.5° |
| C8 | C7 | H16 | 110.7° | 109.5° |
| C7 | C8 | O2 | 119.2° | 120.1° |
| C7 | C8 | N4 | 117.9° | 120.0° |
| C9 | C7 | H16 | 110.5° | 109.5° |
| C7 | C9 | C10 | 120.9° | 109.5° |
| C7 | C9 | H17 | 106.6° | 109.4° |
| C7 | C9 | H18 | 106.6° | 109.5° |
| O2 | C8 | N4 | 122.9° | 120.0° |
| C10 | C9 | H17 | 106.5° | 109.5° |
| C10 | C9 | H18 | 106.5° | 109.5° |
| C9 | C10 | C11 | 111.8° | 109.5° |
| C9 | C10 | C12 | 112.2° | 109.4° |
| C9 | C10 | H19 | 107.6° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| C11 | C10 | C12 | 108.1° | 109.5° |
| C11 | C10 | H19 | 108.6° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.4° | 109.5° |
| C10 | C11 | H22 | 109.4° | 109.5° |
| C12 | C10 | H19 | 108.5° | 109.5° |
| C10 | C12 | H23 | 109.5° | 109.5° |
| C10 | C12 | H24 | 109.4° | 109.4° |
| C10 | C12 | H25 | 109.5° | 109.4° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.4° |
| H23 | C12 | H24 | 109.5° | 109.5° |
| H23 | C12 | H25 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| C13 | N4 | H26 | 119.3° | 120.0° |
| N4 | C13 | C14 | 102.5° | 109.5° |
| N4 | C13 | C15 | 111.3° | 109.5° |
| N4 | C13 | H27 | 111.4° | 109.5° |
| C13 | N4 | C8 | 121.3° | 120.0° |
| H26 | N4 | C8 | 119.4° | 120.0° |
| C14 | C13 | C15 | 111.2° | 109.5° |
| C14 | C13 | H27 | 110.1° | 109.4° |
| C13 | C14 | O3 | 119.4° | 120.0° |
| C13 | C14 | N6 | 118.8° | 120.1° |
| C15 | C13 | H27 | 110.2° | 109.4° |
| C13 | C15 | C16 | 112.6° | 109.5° |
| C13 | C15 | H28 | 108.7° | 109.4° |
| C13 | C15 | H29 | 108.7° | 109.5° |
| O3 | C14 | N6 | 121.8° | 119.9° |
| C16 | C15 | H28 | 108.7° | 109.4° |
| C16 | C15 | H29 | 108.7° | 109.5° |
| C15 | C16 | O4 | 120.9° | 120.0° |
| C15 | C16 | N5 | 116.4° | 120.0° |
| H28 | C15 | H29 | 109.4° | 109.4° |
| O4 | C16 | N5 | 122.7° | 120.0° |
| C16 | N5 | H30 | 120.0° | 120.0° |
| C16 | N5 | H31 | 120.0° | 120.0° |
| H30 | N5 | H31 | 120.0° | 120.0° |
| C17 | N6 | H32 | 120.1° | 119.9° |
| N6 | C17 | C18 | 114.1° | 109.5° |
| N6 | C17 | C19 | 110.0° | 109.5° |
| N6 | C17 | H33 | 107.6° | 109.4° |
| C17 | N6 | C14 | 119.7° | 120.1° |
| H32 | N6 | C14 | 120.2° | 120.0° |
| C18 | C17 | C19 | 111.5° | 109.5° |
| C18 | C17 | H33 | 106.8° | 109.5° |
| C17 | C18 | O5 | 119.7° | 120.0° |
| C17 | C18 | N7 | 118.3° | 120.0° |
| C19 | C17 | H33 | 106.5° | 109.5° |
| C17 | C19 | C20 | 119.1° | 109.5° |
| C17 | C19 | H34 | 107.0° | 109.5° |
| C17 | C19 | H35 | 107.0° | 109.5° |
| O5 | C18 | N7 | 122.0° | 120.0° |
| C20 | C19 | H34 | 107.0° | 109.5° |
| C20 | C19 | H35 | 107.0° | 109.4° |
| C19 | C20 | C21 | 108.6° | 109.4° |
| C19 | C20 | C22 | 110.2° | 109.5° |
| C19 | C20 | H36 | 109.6° | 109.5° |
| H34 | C19 | H35 | 109.4° | 109.5° |
| C21 | C20 | C22 | 108.9° | 109.4° |
| C21 | C20 | H36 | 109.8° | 109.4° |
| C20 | C21 | H37 | 109.5° | 109.5° |
| C20 | C21 | H38 | 109.5° | 109.5° |
| C20 | C21 | H39 | 109.5° | 109.5° |
| C22 | C20 | H36 | 109.7° | 109.5° |
| C20 | C22 | H40 | 109.5° | 109.4° |
| C20 | C22 | H41 | 109.5° | 109.5° |
| C20 | C22 | H42 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.4° |
| H37 | C21 | H39 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.4° |
| H40 | C22 | H41 | 109.4° | 109.5° |
| H40 | C22 | H42 | 109.5° | 109.5° |
| H41 | C22 | H42 | 109.4° | 109.5° |
| C23 | N7 | H43 | 119.0° | 120.1° |
| N7 | C23 | C24 | 111.0° | 109.4° |
| N7 | C23 | C25 | 111.6° | 109.5° |
| N7 | C23 | H44 | 107.4° | 109.5° |
| C23 | N7 | C18 | 122.0° | 120.0° |
| H43 | N7 | C18 | 119.0° | 120.0° |
| C24 | C23 | C25 | 112.8° | 109.4° |
| C24 | C23 | H44 | 106.6° | 109.5° |
| C23 | C24 | O6 | 123.8° | 120.0° |
| C23 | C24 | N9 | 114.5° | 119.9° |
| C25 | C23 | H44 | 107.0° | 109.5° |
| C23 | C25 | C26 | 112.2° | 109.5° |
| C23 | C25 | H45 | 108.8° | 109.5° |
| C23 | C25 | H46 | 108.8° | 109.5° |
| O6 | C24 | N9 | 121.7° | 120.1° |
| C26 | C25 | H45 | 108.8° | 109.4° |
| C26 | C25 | H46 | 108.8° | 109.5° |
| C25 | C26 | C27 | 116.8° | 109.5° |
| C25 | C26 | H47 | 107.6° | 109.5° |
| C25 | C26 | H48 | 107.6° | 109.5° |
| H45 | C25 | H46 | 109.5° | 109.5° |
| C27 | C26 | H47 | 107.6° | 109.5° |
| C27 | C26 | H48 | 107.6° | 109.5° |
| C26 | C27 | O7 | 120.2° | 120.0° |
| C26 | C27 | N8 | 118.0° | 120.0° |
| H47 | C26 | H48 | 109.5° | 109.4° |
| O7 | C27 | N8 | 121.6° | 120.0° |
| C27 | N8 | H49 | 120.0° | 120.1° |
| C27 | N8 | H50 | 120.0° | 120.0° |
| H49 | N8 | H50 | 120.0° | 120.0° |
| C28 | N9 | H51 | 117.9° | 120.0° |
| N9 | C28 | C29 | 113.1° | 109.4° |
| N9 | C28 | C30 | 107.6° | 109.5° |
| N9 | C28 | H52 | 109.4° | 109.5° |
| C28 | N9 | C24 | 124.1° | 119.9° |
| H51 | N9 | C24 | 117.9° | 120.0° |
| C29 | C28 | C30 | 109.9° | 109.5° |
| C29 | C28 | H52 | 108.3° | 109.4° |
| C28 | C29 | O8 | 119.8° | 120.0° |
| C28 | C29 | N10 | 116.5° | 120.0° |
| C30 | C28 | H52 | 108.4° | 109.5° |
| C28 | C30 | C31 | 114.4° | 109.5° |
| C28 | C30 | H53 | 108.2° | 109.5° |
| C28 | C30 | H54 | 108.2° | 109.4° |
| O8 | C29 | N10 | 123.6° | 120.0° |
| C31 | C30 | H53 | 108.2° | 109.5° |
| C31 | C30 | H54 | 108.2° | 109.5° |
| C30 | C31 | C32 | 120.9° | 120.0° |
| C30 | C31 | C33 | 120.1° | 120.0° |
| H53 | C30 | H54 | 109.5° | 109.5° |
| C32 | C31 | C33 | 118.9° | 120.0° |
| C31 | C32 | C34 | 120.3° | 119.9° |
| C31 | C32 | H55 | 119.8° | 120.0° |
| C31 | C33 | C35 | 120.9° | 120.0° |
| C31 | C33 | H56 | 119.6° | 120.0° |
| C34 | C32 | H55 | 119.8° | 120.0° |
| C32 | C34 | C36 | 120.1° | 120.0° |
| C32 | C34 | H57 | 119.9° | 120.0° |
| C35 | C33 | H56 | 119.5° | 120.0° |
| C33 | C35 | C36 | 119.5° | 120.0° |
| C33 | C35 | H58 | 120.3° | 120.0° |
| C36 | C34 | H57 | 120.0° | 120.0° |
| C34 | C36 | C35 | 120.2° | 120.0° |
| C34 | C36 | H59 | 119.9° | 120.0° |
| C36 | C35 | H58 | 120.2° | 120.0° |
| C35 | C36 | H59 | 119.9° | 120.0° |
| C37 | N10 | H60 | 117.8° | 120.0° |
| N10 | C37 | C38 | 110.0° | 109.5° |
| N10 | C37 | C39 | 113.6° | 109.5° |
| N10 | C37 | H61 | 109.2° | 109.4° |
| C37 | N10 | C29 | 124.4° | 120.0° |
| H60 | N10 | C29 | 117.8° | 120.0° |
| C38 | C37 | C39 | 107.3° | 109.5° |
| C38 | C37 | H61 | 108.3° | 109.5° |
| C37 | C38 | O9 | 118.7° | 120.0° |
| C37 | C38 | C46 | 121.3° | 120.0° |
| C39 | C37 | H61 | 108.3° | 109.5° |
| C37 | C39 | C41 | 112.7° | 109.5° |
| C37 | C39 | H62 | 108.7° | 109.4° |
| C37 | C39 | H63 | 108.7° | 109.4° |
| O9 | C38 | C46 | 119.9° | 120.0° |
| C38 | C46 | CL1 | 43.6° | 109.5° |
| C38 | C46 | H69 | 122.4° | 109.5° |
| C38 | C46 | H70 | 122.4° | 109.4° |
| C41 | C39 | H62 | 108.6° | 109.5° |
| C41 | C39 | H63 | 108.6° | 109.5° |
| C39 | C41 | C40 | 120.1° | 120.0° |
| C39 | C41 | C42 | 120.4° | 120.0° |
| H62 | C39 | H63 | 109.5° | 109.5° |
| C41 | C40 | C45 | 120.7° | 120.0° |
| C41 | C40 | H64 | 119.7° | 120.0° |
| C40 | C41 | C42 | 119.5° | 120.0° |
| C45 | C40 | H64 | 119.7° | 120.0° |
| C40 | C45 | C44 | 119.6° | 120.0° |
| C40 | C45 | H68 | 120.2° | 120.0° |
| C41 | C42 | C43 | 120.0° | 120.0° |
| C41 | C42 | H65 | 120.0° | 120.0° |
| C43 | C42 | H65 | 120.0° | 120.0° |
| C42 | C43 | C44 | 120.1° | 120.0° |
| C42 | C43 | H66 | 120.0° | 120.0° |
| C44 | C43 | H66 | 119.9° | 120.0° |
| C43 | C44 | C45 | 120.0° | 120.0° |
| C43 | C44 | H67 | 120.0° | 120.0° |
| C45 | C44 | H67 | 120.0° | 120.0° |
| C44 | C45 | H68 | 120.2° | 120.0° |
| CL1 | C46 | H69 | 122.4° | 109.5° |
| CL1 | C46 | H70 | 122.4° | 109.4° |
| H69 | C46 | H70 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 126.2° | 120.0° |
| N1 | C1 | C2 | H3 | 116.6° | 120.0° |
| N1 | C1 | C3 | H3 | 115.4° | 120.0° |
| N1 | C1 | C2 | O1 | 122.9° | 20.0° |
| N1 | C1 | C3 | C4 | 154.6° | 65.0° |
| N1 | C1 | C3 | H4 | 101.7° | 55.0° |
| N1 | C1 | C3 | H5 | 50.9° | 175.0° |
| N1 | C1 | C2 | N3 | 57.0° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 50.9° | 60.0° |
| H1 | N1 | C1 | H3 | 63.9° | 179.9° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 171.0° | 64.0° |
| H2 | N1 | C1 | H3 | 56.1° | 56.1° |
| C2 | C1 | C3 | H3 | 117.2° | 119.9° |
| C1 | C2 | O1 | N3 | 179.9° | 180.0° |
| C2 | C1 | C3 | C4 | 27.2° | 175.0° |
| C2 | C1 | C3 | H4 | 130.9° | 65.0° |
| C2 | C1 | C3 | H5 | 76.6° | 55.0° |
| C1 | C2 | N3 | C7 | 170.1° | 175.0° |
| C1 | C2 | N3 | H15 | 9.9° | 5.0° |
| C3 | C1 | C2 | O1 | 110.9° | 100.0° |
| C1 | C3 | C4 | H4 | 103.8° | 120.0° |
| C1 | C3 | C4 | H5 | 103.7° | 120.0° |
| C1 | C3 | H4 | H5 | 155.7° | 120.0° |
| C1 | C3 | C4 | C5 | 90.0° | 180.0° |
| C1 | C3 | C4 | H6 | 90.0° | 60.0° |
| C1 | C3 | C4 | H7 | 90.0° | 60.0° |
| C3 | C1 | C2 | N3 | 69.2° | 80.0° |
| H3 | C1 | C2 | O1 | 6.3° | 140.0° |
| H3 | C1 | C3 | C4 | 90.0° | 55.0° |
| H3 | C1 | C3 | H4 | 13.7° | 175.0° |
| H3 | C1 | C3 | H5 | 166.2° | 64.9° |
| H3 | C1 | C2 | N3 | 173.6° | 40.0° |
| O1 | C2 | N3 | C7 | 9.8° | 5.0° |
| O1 | C2 | N3 | H15 | 170.2° | 175.0° |
| C4 | C3 | H4 | H5 | 155.7° | 120.0° |
| C3 | C4 | C5 | H6 | 90.0° | 120.0° |
| C3 | C4 | C5 | H7 | 90.0° | 119.9° |
| C3 | C4 | H6 | H7 | 90.0° | 119.9° |
| C3 | C4 | C5 | C6 | 90.0° | 180.0° |
| C3 | C4 | C5 | H8 | 90.0° | 60.0° |
| C3 | C4 | C5 | H9 | 90.0° | 60.1° |
| H4 | C3 | C4 | C5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H6 | 90.0° | 180.0° |
| H4 | C3 | C4 | H7 | 90.0° | 60.0° |
| H5 | C3 | C4 | C5 | 90.0° | 60.1° |
| H5 | C3 | C4 | H6 | 90.0° | 60.0° |
| H5 | C3 | C4 | H7 | 90.0° | 180.0° |
| C5 | C4 | H6 | H7 | 90.0° | 120.0° |
| C4 | C5 | C6 | H8 | 90.0° | 120.1° |
| C4 | C5 | C6 | H9 | 90.0° | 120.0° |
| C4 | C5 | H8 | H9 | 90.0° | 120.0° |
| C4 | C5 | C6 | N2 | 90.0° | 180.0° |
| C4 | C5 | C6 | H10 | 90.0° | 59.9° |
| C4 | C5 | C6 | H11 | 90.0° | 60.0° |
| H6 | C4 | C5 | C6 | 90.0° | 60.0° |
| H6 | C4 | C5 | H8 | 90.0° | NaN° |
| H6 | C4 | C5 | H9 | 90.0° | 60.0° |
| H7 | C4 | C5 | C6 | 90.0° | 60.1° |
| H7 | C4 | C5 | H8 | 90.0° | 60.0° |
| H7 | C4 | C5 | H9 | 90.0° | NaN° |
| C6 | C5 | H8 | H9 | 90.0° | 119.9° |
| C5 | C6 | N2 | H10 | 90.0° | 120.0° |
| C5 | C6 | N2 | H11 | 90.0° | 120.0° |
| C5 | C6 | H10 | H11 | 90.0° | 119.9° |
| C5 | C6 | N2 | H12 | 90.0° | 179.9° |
| C5 | C6 | N2 | H13 | 90.0° | 60.0° |
| C5 | C6 | N2 | H14 | 90.0° | 60.0° |
| H8 | C5 | C6 | N2 | 90.0° | 60.0° |
| H8 | C5 | C6 | H10 | 90.0° | 180.0° |
| H8 | C5 | C6 | H11 | 90.0° | 60.0° |
| H9 | C5 | C6 | N2 | 90.0° | 60.0° |
| H9 | C5 | C6 | H10 | 90.0° | 60.0° |
| H9 | C5 | C6 | H11 | 90.0° | 180.0° |
| N2 | C6 | H10 | H11 | 90.0° | 120.0° |
| C6 | N2 | H12 | H13 | 90.0° | 120.0° |
| C6 | N2 | H12 | H14 | 90.0° | 120.1° |
| C6 | N2 | H13 | H14 | 90.0° | 120.0° |
| H10 | C6 | N2 | H12 | 90.0° | 60.0° |
| H10 | C6 | N2 | H13 | 90.0° | 180.0° |
| H10 | C6 | N2 | H14 | 90.0° | 60.0° |
| H11 | C6 | N2 | H12 | 90.0° | 60.0° |
| H11 | C6 | N2 | H13 | 90.0° | 60.0° |
| H11 | C6 | N2 | H14 | 90.0° | 180.0° |
| H12 | N2 | H13 | H14 | 90.0° | 120.0° |
| C7 | N3 | H15 | C2 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 118.9° | 120.0° |
| N3 | C7 | C8 | H16 | 120.6° | 119.9° |
| N3 | C7 | C9 | H16 | 124.8° | 120.0° |
| N3 | C7 | C8 | O2 | 44.4° | 16.0° |
| N3 | C7 | C9 | C10 | 161.4° | 175.3° |
| N3 | C7 | C9 | H17 | 77.0° | 55.3° |
| N3 | C7 | C9 | H18 | 39.8° | 64.7° |
| N3 | C7 | C8 | N4 | 133.9° | 164.0° |
| H15 | N3 | C7 | C8 | 58.3° | 29.0° |
| H15 | N3 | C7 | C9 | 57.4° | 91.0° |
| H15 | N3 | C7 | H16 | 178.4° | 149.0° |
| C8 | C7 | C9 | H16 | 120.6° | 120.0° |
| C7 | C8 | O2 | N4 | 178.2° | 180.0° |
| C8 | C7 | C9 | C10 | 46.8° | 64.7° |
| C8 | C7 | C9 | H17 | 168.4° | 175.3° |
| C8 | C7 | C9 | H18 | 74.8° | 55.3° |
| C7 | C8 | N4 | C13 | 173.6° | 174.8° |
| C7 | C8 | N4 | H26 | 6.4° | 5.2° |
| C8 | C7 | N3 | C2 | 121.7° | 151.0° |
| C9 | C7 | C8 | O2 | 74.6° | 104.0° |
| C7 | C9 | C10 | H17 | 121.6° | 120.0° |
| C7 | C9 | C10 | H18 | 121.6° | 120.0° |
| C7 | C9 | H17 | H18 | 114.9° | 120.0° |
| C7 | C9 | C10 | C11 | 83.1° | 66.6° |
| C7 | C9 | C10 | C12 | 155.3° | 173.4° |
| C7 | C9 | C10 | H19 | 36.1° | 53.4° |
| C9 | C7 | N3 | C2 | 122.6° | 89.0° |
| C9 | C7 | C8 | N4 | 107.1° | 76.0° |
| H16 | C7 | C8 | O2 | 165.0° | 135.9° |
| H16 | C7 | C9 | C10 | 73.8° | 55.3° |
| H16 | C7 | C9 | H17 | 47.8° | 64.7° |
| H16 | C7 | C9 | H18 | 164.6° | 175.4° |
| H16 | C7 | N3 | C2 | 1.6° | 31.0° |
| H16 | C7 | C8 | N4 | 13.3° | 44.1° |
| O2 | C8 | N4 | C13 | 8.2° | 5.2° |
| O2 | C8 | N4 | H26 | 171.8° | 174.8° |
| C10 | C9 | H17 | H18 | 114.8° | 120.0° |
| C9 | C10 | C11 | C12 | 123.9° | 120.0° |
| C9 | C10 | C11 | H19 | 118.6° | 120.0° |
| C9 | C10 | C12 | H19 | 118.8° | 119.9° |
| C9 | C10 | C11 | H20 | 180.0° | 175.6° |
| C9 | C10 | C11 | H21 | 60.0° | 55.5° |
| C9 | C10 | C11 | H22 | 60.0° | 64.4° |
| C9 | C10 | C12 | H23 | 180.0° | 60.0° |
| C9 | C10 | C12 | H24 | 60.0° | 179.9° |
| C9 | C10 | C12 | H25 | 60.0° | 60.0° |
| H17 | C9 | C10 | C11 | 38.5° | 53.4° |
| H17 | C9 | C10 | C12 | 83.1° | 66.6° |
| H17 | C9 | C10 | H19 | 157.7° | 173.4° |
| H18 | C9 | C10 | C11 | 155.3° | 173.4° |
| H18 | C9 | C10 | C12 | 33.7° | 53.4° |
| H18 | C9 | C10 | H19 | 85.5° | 66.6° |
| C11 | C10 | C12 | H19 | 117.6° | 120.0° |
| C10 | C11 | H20 | H21 | 120.0° | 120.0° |
| C10 | C11 | H20 | H22 | 120.0° | 120.0° |
| C10 | C11 | H21 | H22 | 120.0° | 120.0° |
| C11 | C10 | C12 | H23 | 56.3° | 180.0° |
| C11 | C10 | C12 | H24 | 63.7° | 60.0° |
| C11 | C10 | C12 | H25 | 176.3° | 60.0° |
| C12 | C10 | C11 | H20 | 56.1° | 64.4° |
| C12 | C10 | C11 | H21 | 176.1° | 175.5° |
| C12 | C10 | C11 | H22 | 63.9° | 55.6° |
| C10 | C12 | H23 | H24 | 120.0° | 119.9° |
| C10 | C12 | H23 | H25 | 120.0° | 120.0° |
| C10 | C12 | H24 | H25 | 120.0° | 120.0° |
| H19 | C10 | C11 | H20 | 61.4° | 55.6° |
| H19 | C10 | C11 | H21 | 58.6° | 64.4° |
| H19 | C10 | C11 | H22 | 178.6° | 175.6° |
| H19 | C10 | C12 | H23 | 61.3° | 60.0° |
| H19 | C10 | C12 | H24 | 178.8° | 60.0° |
| H19 | C10 | C12 | H25 | 58.7° | 180.0° |
| H20 | C11 | H21 | H22 | 120.0° | 120.0° |
| H23 | C12 | H24 | H25 | 120.0° | 120.1° |
| C13 | N4 | H26 | C8 | 180.0° | 180.0° |
| N4 | C13 | C14 | C15 | 119.0° | 120.1° |
| N4 | C13 | C14 | H27 | 118.6° | 120.0° |
| N4 | C13 | C15 | H27 | 124.1° | 120.0° |
| N4 | C13 | C14 | O3 | 54.3° | 0.0° |
| N4 | C13 | C15 | C16 | 177.1° | 64.1° |
| N4 | C13 | C15 | H28 | 62.4° | 55.8° |
| N4 | C13 | C15 | H29 | 56.6° | 175.8° |
| N4 | C13 | C14 | N6 | 125.5° | 180.0° |
| H26 | N4 | C13 | C14 | 66.1° | 98.6° |
| H26 | N4 | C13 | C15 | 52.8° | 21.5° |
| H26 | N4 | C13 | H27 | 176.2° | 141.5° |
| C14 | C13 | C15 | H27 | 122.4° | 119.9° |
| C13 | C14 | O3 | N6 | 179.8° | 179.9° |
| C14 | C13 | C15 | C16 | 63.5° | 175.8° |
| C14 | C13 | C15 | H28 | 176.0° | 64.2° |
| C14 | C13 | C15 | H29 | 57.0° | 55.7° |
| C13 | C14 | N6 | C17 | 179.6° | 175.0° |
| C13 | C14 | N6 | H32 | 0.4° | 5.0° |
| C14 | C13 | N4 | C8 | 113.8° | 81.4° |
| C15 | C13 | C14 | O3 | 64.7° | 120.0° |
| C13 | C15 | C16 | H28 | 120.5° | 120.0° |
| C13 | C15 | C16 | H29 | 120.5° | 120.1° |
| C13 | C15 | H28 | H29 | 118.5° | 120.0° |
| C13 | C15 | C16 | O4 | 3.5° | 4.6° |
| C13 | C15 | C16 | N5 | 176.5° | 175.4° |
| C15 | C13 | N4 | C8 | 127.3° | 158.5° |
| C15 | C13 | C14 | N6 | 115.5° | 59.9° |
| H27 | C13 | C14 | O3 | 172.9° | 120.0° |
| H27 | C13 | C15 | C16 | 58.9° | 55.9° |
| H27 | C13 | C15 | H28 | 61.6° | 175.8° |
| H27 | C13 | C15 | H29 | 179.4° | 64.2° |
| H27 | C13 | N4 | C8 | 3.9° | 38.6° |
| H27 | C13 | C14 | N6 | 6.9° | 60.0° |
| O3 | C14 | N6 | C17 | 0.2° | 5.1° |
| O3 | C14 | N6 | H32 | 179.8° | 175.0° |
| C16 | C15 | H28 | H29 | 118.6° | 120.0° |
| C15 | C16 | O4 | N5 | 180.0° | 180.0° |
| C15 | C16 | N5 | H30 | 179.9° | 0.0° |
| C15 | C16 | N5 | H31 | 0.0° | 179.9° |
| H28 | C15 | C16 | O4 | 117.0° | 115.4° |
| H28 | C15 | C16 | N5 | 63.0° | 64.7° |
| H29 | C15 | C16 | O4 | 124.0° | 124.7° |
| H29 | C15 | C16 | N5 | 56.0° | 55.3° |
| O4 | C16 | N5 | H30 | 0.0° | 179.9° |
| O4 | C16 | N5 | H31 | 180.0° | 0.0° |
| C16 | N5 | H30 | H31 | 180.0° | 179.9° |
| C17 | N6 | H32 | C14 | 180.0° | 179.9° |
| N6 | C17 | C18 | C19 | 125.3° | 120.0° |
| N6 | C17 | C18 | H33 | 118.7° | 119.9° |
| N6 | C17 | C19 | H33 | 116.2° | 119.9° |
| N6 | C17 | C18 | O5 | 177.7° | 14.3° |
| N6 | C17 | C19 | C20 | 151.2° | 171.5° |
| N6 | C17 | C19 | H34 | 29.8° | 51.5° |
| N6 | C17 | C19 | H35 | 87.4° | 68.5° |
| N6 | C17 | C18 | N7 | 3.8° | 165.7° |
| H32 | N6 | C17 | C18 | 92.2° | 21.3° |
| H32 | N6 | C17 | C19 | 33.9° | 98.8° |
| H32 | N6 | C17 | H33 | 149.5° | 141.2° |
| C18 | C17 | C19 | H33 | 116.2° | 120.0° |
| C17 | C18 | O5 | N7 | 178.4° | 180.0° |
| C18 | C17 | C19 | C20 | 81.2° | 68.5° |
| C18 | C17 | C19 | H34 | 157.4° | 171.5° |
| C18 | C17 | C19 | H35 | 40.2° | 51.5° |
| C17 | C18 | N7 | C23 | 173.5° | 177.8° |
| C17 | C18 | N7 | H43 | 6.5° | 2.1° |
| C18 | C17 | N6 | C14 | 87.8° | 158.8° |
| C19 | C17 | C18 | O5 | 56.9° | 105.7° |
| C17 | C19 | C20 | H34 | 121.4° | 120.0° |
| C17 | C19 | C20 | H35 | 121.4° | 120.0° |
| C17 | C19 | H34 | H35 | 115.7° | 120.0° |
| C17 | C19 | C20 | C21 | 44.5° | 62.8° |
| C17 | C19 | C20 | C22 | 163.8° | 177.2° |
| C17 | C19 | C20 | H36 | 75.4° | 57.1° |
| C19 | C17 | N6 | C14 | 146.1° | 81.2° |
| C19 | C17 | C18 | N7 | 121.6° | 74.2° |
| H33 | C17 | C18 | O5 | 59.1° | 134.2° |
| H33 | C17 | C19 | C20 | 34.9° | 51.6° |
| H33 | C17 | C19 | H34 | 86.4° | 68.4° |
| H33 | C17 | C19 | H35 | 156.3° | 171.5° |
| H33 | C17 | N6 | C14 | 30.5° | 38.8° |
| H33 | C17 | C18 | N7 | 122.5° | 45.8° |
| O5 | C18 | N7 | C23 | 8.0° | 2.2° |
| O5 | C18 | N7 | H43 | 172.0° | 177.9° |
| C20 | C19 | H34 | H35 | 115.6° | 120.0° |
| C19 | C20 | C21 | C22 | 120.1° | 120.0° |
| C19 | C20 | C21 | H36 | 119.8° | 120.0° |
| C19 | C20 | C22 | H36 | 120.8° | 120.1° |
| C19 | C20 | C21 | H37 | 180.0° | 64.1° |
| C19 | C20 | C21 | H38 | 60.0° | 175.9° |
| C19 | C20 | C21 | H39 | 60.0° | 55.9° |
| C19 | C20 | C22 | H40 | 180.0° | 60.0° |
| C19 | C20 | C22 | H41 | 60.0° | 180.0° |
| C19 | C20 | C22 | H42 | 60.0° | 59.9° |
| H34 | C19 | C20 | C21 | 76.9° | 57.2° |
| H34 | C19 | C20 | C22 | 42.4° | 62.8° |
| H34 | C19 | C20 | H36 | 163.2° | 177.1° |
| H35 | C19 | C20 | C21 | 165.9° | 177.2° |
| H35 | C19 | C20 | C22 | 74.8° | 57.2° |
| H35 | C19 | C20 | H36 | 46.0° | 62.9° |
| C21 | C20 | C22 | H36 | 120.1° | 120.0° |
| C20 | C21 | H37 | H38 | 120.0° | 120.0° |
| C20 | C21 | H37 | H39 | 120.0° | 120.1° |
| C20 | C21 | H38 | H39 | 120.0° | 120.0° |
| C21 | C20 | C22 | H40 | 60.9° | 180.0° |
| C21 | C20 | C22 | H41 | 59.1° | 60.0° |
| C21 | C20 | C22 | H42 | 179.1° | 60.0° |
| C22 | C20 | C21 | H37 | 59.9° | 55.9° |
| C22 | C20 | C21 | H38 | 179.9° | 64.1° |
| C22 | C20 | C21 | H39 | 60.1° | 175.9° |
| C20 | C22 | H40 | H41 | 120.0° | 120.0° |
| C20 | C22 | H40 | H42 | 120.0° | 120.0° |
| C20 | C22 | H41 | H42 | 120.0° | 120.0° |
| H36 | C20 | C21 | H37 | 60.2° | 175.9° |
| H36 | C20 | C21 | H38 | 59.8° | 55.9° |
| H36 | C20 | C21 | H39 | 179.8° | 64.0° |
| H36 | C20 | C22 | H40 | 59.2° | 60.0° |
| H36 | C20 | C22 | H41 | 179.2° | 59.9° |
| H36 | C20 | C22 | H42 | 60.8° | 180.0° |
| H37 | C21 | H38 | H39 | 120.0° | 119.9° |
| H40 | C22 | H41 | H42 | 120.0° | 120.0° |
| C23 | N7 | H43 | C18 | 180.0° | 179.9° |
| N7 | C23 | C24 | C25 | 126.1° | 120.0° |
| N7 | C23 | C24 | H44 | 116.7° | 120.0° |
| N7 | C23 | C25 | H44 | 117.3° | 120.1° |
| N7 | C23 | C24 | O6 | 147.8° | 0.0° |
| N7 | C23 | C25 | C26 | 69.9° | 65.0° |
| N7 | C23 | C25 | H45 | 50.5° | 54.9° |
| N7 | C23 | C25 | H46 | 169.7° | 174.9° |
| N7 | C23 | C24 | N9 | 34.6° | 180.0° |
| H43 | N7 | C23 | C24 | 57.8° | 24.9° |
| H43 | N7 | C23 | C25 | 68.9° | 95.0° |
| H43 | N7 | C23 | H44 | 174.0° | 144.9° |
| C24 | C23 | C25 | H44 | 116.9° | 120.0° |
| C23 | C24 | O6 | N9 | 177.5° | 180.0° |
| C24 | C23 | C25 | C26 | 164.3° | 175.0° |
| C24 | C23 | C25 | H45 | 75.3° | 65.0° |
| C24 | C23 | C25 | H46 | 43.9° | 55.0° |
| C23 | C24 | N9 | C28 | 178.9° | 180.0° |
| C23 | C24 | N9 | H51 | 1.1° | 0.0° |
| C24 | C23 | N7 | C18 | 122.2° | 155.0° |
| C25 | C23 | C24 | O6 | 21.7° | 120.0° |
| C23 | C25 | C26 | H45 | 120.4° | 120.0° |
| C23 | C25 | C26 | H46 | 120.4° | 120.0° |
| C23 | C25 | H45 | H46 | 118.8° | 120.1° |
| C23 | C25 | C26 | C27 | 74.8° | 180.0° |
| C23 | C25 | C26 | H47 | 46.3° | 60.0° |
| C23 | C25 | C26 | H48 | 164.2° | 60.0° |
| C25 | C23 | N7 | C18 | 111.1° | 85.1° |
| C25 | C23 | C24 | N9 | 160.7° | 60.0° |
| H44 | C23 | C24 | O6 | 95.5° | 120.0° |
| H44 | C23 | C25 | C26 | 47.4° | 55.1° |
| H44 | C23 | C25 | H45 | 167.8° | 175.0° |
| H44 | C23 | C25 | H46 | 73.0° | 64.9° |
| H44 | C23 | N7 | C18 | 6.0° | 35.0° |
| H44 | C23 | C24 | N9 | 82.1° | 60.0° |
| O6 | C24 | N9 | C28 | 1.2° | 0.0° |
| O6 | C24 | N9 | H51 | 178.8° | 180.0° |
| C26 | C25 | H45 | H46 | 118.8° | 119.9° |
| C25 | C26 | C27 | H47 | 121.1° | 120.0° |
| C25 | C26 | C27 | H48 | 121.1° | 120.0° |
| C25 | C26 | H47 | H48 | 116.7° | 120.0° |
| C25 | C26 | C27 | O7 | 76.5° | 0.0° |
| C25 | C26 | C27 | N8 | 108.4° | 180.0° |
| H45 | C25 | C26 | C27 | 164.8° | 60.0° |
| H45 | C25 | C26 | H47 | 74.1° | 180.0° |
| H45 | C25 | C26 | H48 | 43.8° | 60.0° |
| H46 | C25 | C26 | C27 | 45.6° | 60.0° |
| H46 | C25 | C26 | H47 | 166.7° | 60.1° |
| H46 | C25 | C26 | H48 | 75.4° | 180.0° |
| C27 | C26 | H47 | H48 | 116.7° | 120.0° |
| C26 | C27 | O7 | N8 | 174.9° | 180.0° |
| C26 | C27 | N8 | H49 | 175.0° | 0.1° |
| C26 | C27 | N8 | H50 | 5.0° | 180.0° |
| H47 | C26 | C27 | O7 | 162.4° | 120.0° |
| H47 | C26 | C27 | N8 | 12.7° | 60.0° |
| H48 | C26 | C27 | O7 | 44.5° | 120.0° |
| H48 | C26 | C27 | N8 | 130.6° | 60.0° |
| O7 | C27 | N8 | H49 | 0.0° | 179.9° |
| O7 | C27 | N8 | H50 | 180.0° | 0.0° |
| C27 | N8 | H49 | H50 | 180.0° | 179.9° |
| C28 | N9 | H51 | C24 | 180.0° | 179.9° |
| N9 | C28 | C29 | C30 | 120.2° | 120.0° |
| N9 | C28 | C29 | H52 | 121.5° | 120.0° |
| N9 | C28 | C30 | H52 | 118.2° | 120.0° |
| N9 | C28 | C29 | O8 | 142.7° | 0.0° |
| N9 | C28 | C30 | C31 | 171.3° | 65.0° |
| N9 | C28 | C30 | H53 | 50.6° | 55.0° |
| N9 | C28 | C30 | H54 | 67.9° | 175.0° |
| N9 | C28 | C29 | N10 | 35.0° | 180.0° |
| H51 | N9 | C28 | C29 | 109.8° | 25.1° |
| H51 | N9 | C28 | C30 | 11.8° | 94.9° |
| H51 | N9 | C28 | H52 | 129.3° | 145.0° |
| C29 | C28 | C30 | H52 | 118.2° | 120.0° |
| C28 | C29 | O8 | N10 | 177.5° | 180.0° |
| C29 | C28 | C30 | C31 | 65.1° | 175.0° |
| C29 | C28 | C30 | H53 | 174.2° | 65.0° |
| C29 | C28 | C30 | H54 | 55.7° | 55.0° |
| C28 | C29 | N10 | C37 | 173.5° | 180.0° |
| C28 | C29 | N10 | H60 | 6.5° | 0.1° |
| C29 | C28 | N9 | C24 | 70.2° | 155.0° |
| C30 | C28 | C29 | O8 | 97.1° | 120.0° |
| C28 | C30 | C31 | H53 | 120.7° | 120.1° |
| C28 | C30 | C31 | H54 | 120.8° | 119.9° |
| C28 | C30 | H53 | H54 | 117.7° | 120.0° |
| C28 | C30 | C31 | C32 | 93.2° | 90.0° |
| C28 | C30 | C31 | C33 | 89.4° | 90.2° |
| C30 | C28 | N9 | C24 | 168.3° | 85.0° |
| C30 | C28 | C29 | N10 | 85.3° | 60.0° |
| H52 | C28 | C29 | O8 | 21.2° | 120.0° |
| H52 | C28 | C30 | C31 | 53.1° | 55.0° |
| H52 | C28 | C30 | H53 | 67.6° | 175.1° |
| H52 | C28 | C30 | H54 | 173.9° | 65.0° |
| H52 | C28 | N9 | C24 | 50.7° | 35.0° |
| H52 | C28 | C29 | N10 | 156.4° | 60.0° |
| O8 | C29 | N10 | C37 | 8.9° | 0.0° |
| O8 | C29 | N10 | H60 | 171.1° | 180.0° |
| C31 | C30 | H53 | H54 | 117.7° | 120.0° |
| C30 | C31 | C32 | C33 | 177.4° | 179.7° |
| C30 | C31 | C32 | C34 | 178.4° | 180.0° |
| C30 | C31 | C32 | H55 | 1.6° | 0.0° |
| C30 | C31 | C33 | C35 | 178.0° | 180.0° |
| C30 | C31 | C33 | H56 | 2.0° | 0.1° |
| H53 | C30 | C31 | C32 | 27.5° | 30.0° |
| H53 | C30 | C31 | C33 | 149.9° | 149.7° |
| H54 | C30 | C31 | C32 | 146.0° | 150.0° |
| H54 | C30 | C31 | C33 | 31.3° | 29.7° |
| C31 | C32 | C34 | H55 | 180.0° | 180.0° |
| C32 | C31 | C33 | C35 | 0.6° | 0.2° |
| C32 | C31 | C33 | H56 | 179.4° | 179.7° |
| C31 | C32 | C34 | C36 | 1.0° | 0.0° |
| C31 | C32 | C34 | H57 | 179.0° | 179.9° |
| C33 | C31 | C32 | C34 | 1.1° | 0.3° |
| C33 | C31 | C32 | H55 | 178.9° | 179.8° |
| C31 | C33 | C35 | H56 | 180.0° | 179.9° |
| C31 | C33 | C35 | C36 | 0.0° | 0.1° |
| C31 | C33 | C35 | H58 | 180.0° | 180.0° |
| C32 | C34 | C36 | H57 | 180.0° | 179.9° |
| C32 | C34 | C36 | C35 | 0.4° | 0.3° |
| C32 | C34 | C36 | H59 | 179.6° | 180.0° |
| H55 | C32 | C34 | C36 | 179.0° | 180.0° |
| H55 | C32 | C34 | H57 | 1.0° | 0.1° |
| C33 | C35 | C36 | C34 | 0.1° | 0.3° |
| C33 | C35 | C36 | H58 | 180.0° | 179.9° |
| C33 | C35 | C36 | H59 | 179.9° | 180.0° |
| H56 | C33 | C35 | C36 | 180.0° | 180.0° |
| H56 | C33 | C35 | H58 | 0.0° | 0.1° |
| C34 | C36 | C35 | H59 | 180.0° | 179.7° |
| C34 | C36 | C35 | H58 | 179.9° | 179.7° |
| H57 | C34 | C36 | C35 | 179.6° | 179.8° |
| H57 | C34 | C36 | H59 | 0.4° | 0.1° |
| H58 | C35 | C36 | H59 | 0.1° | 0.0° |
| C37 | N10 | H60 | C29 | 180.0° | 180.0° |
| N10 | C37 | C38 | C39 | 124.0° | 120.0° |
| N10 | C37 | C38 | H61 | 119.3° | 120.0° |
| N10 | C37 | C39 | H61 | 121.5° | 120.0° |
| N10 | C37 | C38 | O9 | 157.6° | 15.0° |
| N10 | C37 | C38 | C46 | 21.3° | 165.0° |
| N10 | C37 | C39 | C41 | 63.2° | 64.9° |
| N10 | C37 | C39 | H62 | 57.3° | 55.0° |
| N10 | C37 | C39 | H63 | 176.3° | 175.0° |
| H60 | N10 | C37 | C38 | 61.6° | 95.0° |
| H60 | N10 | C37 | C39 | 58.7° | 25.0° |
| H60 | N10 | C37 | H61 | 179.7° | 145.0° |
| C38 | C37 | C39 | H61 | 116.7° | 120.0° |
| C37 | C38 | O9 | C46 | 178.9° | 179.9° |
| C38 | C37 | C39 | C41 | 174.9° | 175.0° |
| C38 | C37 | C39 | H62 | 64.6° | 65.0° |
| C38 | C37 | C39 | H63 | 54.5° | 55.0° |
| C37 | C38 | C46 | CL1 | 153.2° | 180.0° |
| C37 | C38 | C46 | H69 | 102.1° | 60.0° |
| C37 | C38 | C46 | H70 | 48.5° | 60.0° |
| C38 | C37 | N10 | C29 | 118.4° | 85.0° |
| C39 | C37 | C38 | O9 | 33.6° | 105.1° |
| C39 | C37 | C38 | C46 | 145.4° | 75.0° |
| C37 | C39 | C41 | H62 | 120.5° | 120.0° |
| C37 | C39 | C41 | H63 | 120.5° | 120.0° |
| C37 | C39 | H62 | H63 | 118.5° | 119.9° |
| C37 | C39 | C41 | C40 | 104.2° | 90.0° |
| C37 | C39 | C41 | C42 | 77.9° | 90.0° |
| C39 | C37 | N10 | C29 | 121.3° | 155.0° |
| H61 | C37 | C38 | O9 | 83.1° | 134.9° |
| H61 | C37 | C38 | C46 | 98.0° | 45.0° |
| H61 | C37 | C39 | C41 | 58.2° | 55.0° |
| H61 | C37 | C39 | H62 | 178.7° | 175.0° |
| H61 | C37 | C39 | H63 | 62.2° | 65.0° |
| H61 | C37 | N10 | C29 | 0.4° | 35.0° |
| O9 | C38 | C46 | CL1 | 27.9° | 0.1° |
| O9 | C38 | C46 | H69 | 76.8° | 120.0° |
| O9 | C38 | C46 | H70 | 132.6° | 120.0° |
| C38 | C46 | CL1 | H69 | 104.7° | 120.0° |
| C38 | C46 | CL1 | H70 | 104.7° | 119.9° |
| C38 | C46 | H69 | H70 | 154.0° | 120.0° |
| C41 | C39 | H62 | H63 | 118.5° | 120.1° |
| C39 | C41 | C40 | C42 | 177.9° | 180.0° |
| C39 | C41 | C40 | C45 | 178.3° | 179.9° |
| C39 | C41 | C40 | H64 | 1.7° | 0.3° |
| C39 | C41 | C42 | C43 | 179.1° | 180.0° |
| C39 | C41 | C42 | H65 | 0.9° | 0.1° |
| H62 | C39 | C41 | C40 | 16.3° | 30.0° |
| H62 | C39 | C41 | C42 | 161.5° | 150.0° |
| H63 | C39 | C41 | C40 | 135.3° | 150.0° |
| H63 | C39 | C41 | C42 | 42.5° | 30.0° |
| C41 | C40 | C45 | H64 | 180.0° | 179.7° |
| C40 | C41 | C42 | C43 | 1.3° | 0.0° |
| C40 | C41 | C42 | H65 | 178.8° | 180.0° |
| C41 | C40 | C45 | C44 | 1.0° | 0.1° |
| C41 | C40 | C45 | H68 | 179.0° | 179.9° |
| C45 | C40 | C41 | C42 | 0.4° | 0.0° |
| C40 | C45 | C44 | C43 | 1.5° | 0.1° |
| C40 | C45 | C44 | H68 | 180.0° | 179.8° |
| C40 | C45 | C44 | H67 | 178.5° | 179.9° |
| H64 | C40 | C41 | C42 | 179.6° | 179.7° |
| H64 | C40 | C45 | C44 | 179.1° | 179.8° |
| H64 | C40 | C45 | H68 | 1.0° | 0.4° |
| C41 | C42 | C43 | H65 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.8° | 0.0° |
| C41 | C42 | C43 | H66 | 179.3° | 179.9° |
| C42 | C43 | C44 | H66 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 0.6° | 0.1° |
| C42 | C43 | C44 | H67 | 179.4° | 180.0° |
| H65 | C42 | C43 | C44 | 179.3° | 180.0° |
| H65 | C42 | C43 | H66 | 0.7° | 0.0° |
| C43 | C44 | C45 | H67 | 180.0° | 180.0° |
| C43 | C44 | C45 | H68 | 178.5° | 180.0° |
| H66 | C43 | C44 | C45 | 179.4° | 180.0° |
| H66 | C43 | C44 | H67 | 0.6° | 0.0° |
| H67 | C44 | C45 | H68 | 1.5° | 0.1° |
| CL1 | C46 | H69 | H70 | 153.9° | 120.0° |
