PRD_000187
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | sing | 1.43Å | 1.24Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | O4 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.46Å | 1.48Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.23Å | |
| C14 | O6 | sing | 1.45Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | C16 | sing | 1.48Å | 1.48Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| N5 | C22 | sing | 1.48Å | 1.47Å | |
| N5 | H39 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.50Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | O8 | doub | 1.21Å | 1.23Å | |
| C23 | N6 | sing | 1.33Å | 1.42Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | O9 | sing | 1.43Å | 1.44Å | |
| C26 | N6 | sing | 1.46Å | 1.50Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| O9 | H46 | sing | 0.97Å | 0.95Å | |
| N6 | C27 | sing | 1.46Å | 1.48Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C30 | sing | 1.51Å | 1.54Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | O10 | sing | 1.43Å | 1.42Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| O10 | H52 | sing | 0.97Å | 0.95Å | |
| C30 | O11 | doub | 1.21Å | 1.23Å | |
| N7 | C31 | sing | 1.46Å | 1.48Å | |
| N7 | C32 | sing | 1.48Å | 1.49Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | C40 | sing | 1.51Å | 1.53Å | |
| C32 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C39 | sing | 1.38Å | 1.41Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | H59 | sing | 1.08Å | 1.08Å | |
| C36 | CL1 | sing | 1.74Å | 1.77Å | |
| C36 | C37 | doub | 1.39Å | 1.41Å | Aromatic |
| C37 | O12 | sing | 1.36Å | 1.36Å | |
| C37 | C38 | sing | 1.39Å | 1.40Å | Aromatic |
| O12 | H60 | sing | 0.97Å | 0.95Å | |
| C38 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | H61 | sing | 1.08Å | 1.08Å | |
| C39 | H62 | sing | 1.08Å | 1.08Å | |
| C40 | O13 | doub | 1.21Å | 1.23Å | |
| N8 | C41 | sing | 1.48Å | 1.47Å | |
| N8 | H63 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.54Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C42 | O14 | doub | 1.21Å | 1.25Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.53Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C44 | H67 | sing | 1.09Å | 1.10Å | |
| C44 | H68 | sing | 1.09Å | 1.10Å | |
| C45 | H69 | sing | 1.09Å | 1.10Å | |
| C45 | H70 | sing | 1.09Å | 1.10Å | |
| C45 | H71 | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.47Å | 1.33Å | |
| C17 | N5 | sing | 1.36Å | 1.33Å | |
| C30 | N7 | sing | 1.36Å | 1.35Å | |
| C40 | N8 | sing | 1.37Å | 1.32Å | |
| C6 | N2 | sing | 1.35Å | 1.32Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| C13 | N4 | sing | 1.37Å | 1.34Å | |
| O6 | C42 | sing | 1.34Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C2 | C3 | C4 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.6° | 109.5° |
| C2 | C3 | H7 | 109.6° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| C4 | C3 | H6 | 109.6° | 109.5° |
| C4 | C3 | H7 | 109.6° | 109.5° |
| C3 | C4 | O1 | 121.1° | 109.5° |
| C3 | C4 | H8 | 90.1° | 109.5° |
| C3 | C4 | N1 | 114.6° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| O1 | C4 | H8 | 90.1° | 109.5° |
| C4 | O1 | H9 | 109.5° | 114.0° |
| O1 | C4 | N1 | 124.2° | 109.5° |
| H8 | C4 | N1 | 90.0° | 109.5° |
| C5 | N1 | H10 | 106.4° | 111.0° |
| N1 | C5 | C6 | 111.2° | 109.5° |
| N1 | C5 | C7 | 109.3° | 109.5° |
| N1 | C5 | H11 | 109.7° | 109.5° |
| C5 | N1 | C4 | 121.5° | 111.0° |
| H10 | N1 | C4 | 106.4° | 111.0° |
| C6 | C5 | C7 | 109.0° | 109.5° |
| C6 | C5 | H11 | 108.8° | 109.5° |
| C5 | C6 | O2 | 122.2° | 120.0° |
| C5 | C6 | N2 | 113.2° | 120.0° |
| C7 | C5 | H11 | 108.7° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.5° |
| C5 | C7 | H13 | 109.5° | 109.4° |
| C5 | C7 | H14 | 109.5° | 109.5° |
| O2 | C6 | N2 | 124.6° | 120.0° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| C8 | N2 | H15 | 118.3° | 120.0° |
| N2 | C8 | C9 | 106.5° | 109.5° |
| N2 | C8 | C10 | 110.6° | 109.4° |
| N2 | C8 | H16 | 110.0° | 109.4° |
| C8 | N2 | C6 | 123.5° | 120.0° |
| H15 | N2 | C6 | 118.2° | 120.0° |
| C9 | C8 | C10 | 112.0° | 109.5° |
| C9 | C8 | H16 | 108.9° | 109.5° |
| C8 | C9 | O3 | 120.3° | 120.0° |
| C8 | C9 | N3 | 115.1° | 120.0° |
| C10 | C8 | H16 | 108.8° | 109.5° |
| C8 | C10 | O4 | 109.7° | 109.5° |
| C8 | C10 | C11 | 112.1° | 109.5° |
| C8 | C10 | H17 | 107.6° | 109.5° |
| O3 | C9 | N3 | 124.5° | 120.0° |
| O4 | C10 | C11 | 110.7° | 109.5° |
| O4 | C10 | H17 | 109.0° | 109.4° |
| C10 | O4 | H18 | 109.5° | 114.0° |
| C11 | C10 | H17 | 107.6° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.4° |
| C10 | C11 | H20 | 109.4° | 109.4° |
| C10 | C11 | H21 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H19 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| C12 | N3 | H22 | 118.2° | 120.0° |
| N3 | C12 | C13 | 111.2° | 109.5° |
| N3 | C12 | C14 | 108.8° | 109.5° |
| N3 | C12 | H23 | 108.7° | 109.5° |
| C12 | N3 | C9 | 123.6° | 120.0° |
| H22 | N3 | C9 | 118.2° | 120.0° |
| C13 | C12 | C14 | 112.0° | 109.4° |
| C13 | C12 | H23 | 108.0° | 109.5° |
| C12 | C13 | O5 | 120.4° | 120.6° |
| C12 | C13 | N4 | 115.3° | 118.7° |
| C14 | C12 | H23 | 108.1° | 109.4° |
| C12 | C14 | O6 | 111.7° | 109.6° |
| C12 | C14 | C15 | 108.9° | 109.5° |
| C12 | C14 | H24 | 108.9° | 109.5° |
| O5 | C13 | N4 | 124.3° | 120.7° |
| O6 | C14 | C15 | 108.4° | 109.4° |
| O6 | C14 | H24 | 110.0° | 109.5° |
| C14 | O6 | C42 | 114.0° | 117.1° |
| C15 | C14 | H24 | 108.9° | 109.4° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.5° |
| C14 | C15 | H27 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.4° | 109.5° |
| H25 | C15 | H27 | 109.5° | 109.4° |
| H26 | C15 | H27 | 109.4° | 109.4° |
| C16 | N4 | H28 | 118.9° | 122.5° |
| N4 | C16 | C17 | 112.1° | 108.3° |
| N4 | C16 | C18 | 110.7° | 109.7° |
| N4 | C16 | H29 | 108.9° | 109.7° |
| C16 | N4 | C13 | 122.2° | 115.0° |
| H28 | N4 | C13 | 118.9° | 122.5° |
| C17 | C16 | C18 | 108.8° | 109.7° |
| C17 | C16 | H29 | 108.2° | 109.7° |
| C16 | C17 | O7 | 120.5° | 120.3° |
| C16 | C17 | N5 | 115.8° | 119.3° |
| C18 | C16 | H29 | 108.2° | 109.8° |
| C16 | C18 | C19 | 111.3° | 109.5° |
| C16 | C18 | H30 | 109.0° | 109.5° |
| C16 | C18 | H31 | 109.0° | 109.5° |
| O7 | C17 | N5 | 123.6° | 120.4° |
| C19 | C18 | H30 | 109.0° | 109.4° |
| C19 | C18 | H31 | 109.0° | 109.5° |
| C18 | C19 | C20 | 109.9° | 109.5° |
| C18 | C19 | C21 | 111.4° | 109.5° |
| C18 | C19 | H32 | 108.6° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.4° |
| C20 | C19 | C21 | 109.8° | 109.5° |
| C20 | C19 | H32 | 108.5° | 109.4° |
| C19 | C20 | H33 | 109.5° | 109.5° |
| C19 | C20 | H34 | 109.5° | 109.5° |
| C19 | C20 | H35 | 109.5° | 109.5° |
| C21 | C19 | H32 | 108.5° | 109.5° |
| C19 | C21 | H36 | 109.5° | 109.5° |
| C19 | C21 | H37 | 109.5° | 109.5° |
| C19 | C21 | H38 | 109.5° | 109.5° |
| H33 | C20 | H34 | 109.5° | 109.4° |
| H33 | C20 | H35 | 109.4° | 109.5° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| H36 | C21 | H37 | 109.4° | 109.5° |
| H36 | C21 | H38 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| C22 | N5 | H39 | 119.6° | 121.8° |
| N5 | C22 | C23 | 109.4° | 108.8° |
| N5 | C22 | C24 | 111.4° | 108.9° |
| N5 | C22 | H40 | 108.9° | 109.0° |
| C22 | N5 | C17 | 120.9° | 116.4° |
| H39 | N5 | C17 | 119.6° | 121.8° |
| C23 | C22 | C24 | 111.1° | 110.8° |
| C23 | C22 | H40 | 107.9° | 109.9° |
| C22 | C23 | O8 | 118.8° | 118.0° |
| C22 | C23 | N6 | 122.2° | 124.0° |
| C24 | C22 | H40 | 108.1° | 109.5° |
| C22 | C24 | C25 | 110.0° | 109.4° |
| C22 | C24 | H41 | 109.4° | 109.5° |
| C22 | C24 | H42 | 109.3° | 109.5° |
| O8 | C23 | N6 | 119.0° | 118.0° |
| C23 | N6 | C26 | 121.7° | 123.7° |
| C23 | N6 | C27 | 118.0° | 118.3° |
| C25 | C24 | H41 | 109.3° | 109.5° |
| C25 | C24 | H42 | 109.3° | 109.5° |
| C24 | C25 | C26 | 109.0° | 109.0° |
| C24 | C25 | H43 | 109.6° | 109.5° |
| C24 | C25 | H44 | 109.6° | 109.5° |
| H41 | C24 | H42 | 109.5° | 109.5° |
| C26 | C25 | H43 | 109.6° | 109.6° |
| C26 | C25 | H44 | 109.6° | 109.5° |
| C25 | C26 | O9 | 109.7° | 109.3° |
| C25 | C26 | N6 | 111.1° | 110.3° |
| C25 | C26 | H45 | 108.4° | 109.3° |
| H43 | C25 | H44 | 109.5° | 109.6° |
| O9 | C26 | N6 | 109.4° | 109.3° |
| O9 | C26 | H45 | 109.6° | 109.3° |
| C26 | O9 | H46 | 109.5° | 114.0° |
| N6 | C26 | H45 | 108.8° | 109.2° |
| C26 | N6 | C27 | 120.3° | 118.0° |
| N6 | C27 | C28 | 109.9° | 109.4° |
| N6 | C27 | C30 | 110.0° | 109.7° |
| N6 | C27 | H47 | 109.0° | 109.4° |
| C28 | C27 | C30 | 111.2° | 109.5° |
| C28 | C27 | H47 | 108.3° | 109.4° |
| C27 | C28 | C29 | 110.9° | 109.5° |
| C27 | C28 | O10 | 109.8° | 109.5° |
| C27 | C28 | H48 | 108.0° | 109.5° |
| C30 | C27 | H47 | 108.3° | 109.4° |
| C27 | C30 | O11 | 120.7° | 120.3° |
| C27 | C30 | N7 | 115.5° | 119.4° |
| C29 | C28 | O10 | 110.5° | 109.5° |
| C29 | C28 | H48 | 108.1° | 109.5° |
| C28 | C29 | H49 | 109.5° | 109.5° |
| C28 | C29 | H50 | 109.5° | 109.5° |
| C28 | C29 | H51 | 109.5° | 109.5° |
| O10 | C28 | H48 | 109.5° | 109.4° |
| C28 | O10 | H52 | 109.5° | 114.0° |
| H49 | C29 | H50 | 109.5° | 109.5° |
| H49 | C29 | H51 | 109.5° | 109.4° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| O11 | C30 | N7 | 123.8° | 120.3° |
| C31 | N7 | C32 | 123.5° | 121.9° |
| N7 | C31 | H53 | 109.5° | 109.5° |
| N7 | C31 | H54 | 109.5° | 109.5° |
| N7 | C31 | H55 | 109.5° | 109.4° |
| C31 | N7 | C30 | 115.2° | 121.9° |
| N7 | C32 | C33 | 109.7° | 109.6° |
| N7 | C32 | C40 | 112.3° | 109.1° |
| N7 | C32 | H56 | 108.6° | 109.5° |
| C32 | N7 | C30 | 121.3° | 116.2° |
| H53 | C31 | H54 | 109.4° | 109.5° |
| H53 | C31 | H55 | 109.5° | 109.5° |
| H54 | C31 | H55 | 109.5° | 109.5° |
| C33 | C32 | C40 | 110.1° | 109.5° |
| C33 | C32 | H56 | 108.0° | 109.6° |
| C32 | C33 | C34 | 110.2° | 109.4° |
| C32 | C33 | H57 | 109.3° | 109.5° |
| C32 | C33 | H58 | 109.3° | 109.5° |
| C40 | C32 | H56 | 108.0° | 109.6° |
| C32 | C40 | O13 | 121.0° | 120.7° |
| C32 | C40 | N8 | 115.4° | 118.6° |
| C34 | C33 | H57 | 109.3° | 109.5° |
| C34 | C33 | H58 | 109.3° | 109.5° |
| C33 | C34 | C35 | 119.6° | 119.9° |
| C33 | C34 | C39 | 120.3° | 119.9° |
| H57 | C33 | H58 | 109.5° | 109.5° |
| C35 | C34 | C39 | 120.1° | 120.1° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C34 | C35 | H59 | 120.0° | 120.0° |
| C34 | C39 | C38 | 120.0° | 120.0° |
| C34 | C39 | H62 | 120.0° | 120.0° |
| C36 | C35 | H59 | 120.0° | 120.0° |
| C35 | C36 | CL1 | 119.1° | 120.0° |
| C35 | C36 | C37 | 120.2° | 119.9° |
| CL1 | C36 | C37 | 120.7° | 120.1° |
| C36 | C37 | O12 | 120.3° | 120.0° |
| C36 | C37 | C38 | 119.9° | 119.9° |
| O12 | C37 | C38 | 119.8° | 120.1° |
| C37 | O12 | H60 | 109.5° | 114.0° |
| C37 | C38 | C39 | 119.8° | 120.0° |
| C37 | C38 | H61 | 120.1° | 120.1° |
| C39 | C38 | H61 | 120.1° | 119.9° |
| C38 | C39 | H62 | 120.0° | 120.0° |
| O13 | C40 | N8 | 123.6° | 120.6° |
| C41 | N8 | H63 | 119.3° | 122.5° |
| N8 | C41 | C42 | 108.6° | 108.7° |
| N8 | C41 | C43 | 109.5° | 109.6° |
| N8 | C41 | H64 | 109.9° | 109.6° |
| C41 | N8 | C40 | 121.4° | 114.9° |
| H63 | N8 | C40 | 119.3° | 122.5° |
| C42 | C41 | C43 | 110.8° | 109.6° |
| C42 | C41 | H64 | 109.0° | 109.5° |
| C41 | C42 | O14 | 117.5° | 120.0° |
| C41 | C42 | O6 | 120.2° | 120.0° |
| C43 | C41 | H64 | 108.9° | 109.8° |
| C41 | C43 | C44 | 111.8° | 109.5° |
| C41 | C43 | C45 | 110.5° | 109.4° |
| C41 | C43 | H65 | 108.3° | 109.4° |
| O14 | C42 | O6 | 122.3° | 120.0° |
| C44 | C43 | C45 | 109.3° | 109.5° |
| C44 | C43 | H65 | 108.4° | 109.5° |
| C43 | C44 | H66 | 109.5° | 109.5° |
| C43 | C44 | H67 | 109.5° | 109.5° |
| C43 | C44 | H68 | 109.5° | 109.5° |
| C45 | C43 | H65 | 108.5° | 109.5° |
| C43 | C45 | H69 | 109.5° | 109.5° |
| C43 | C45 | H70 | 109.4° | 109.4° |
| C43 | C45 | H71 | 109.5° | 109.5° |
| H66 | C44 | H67 | 109.5° | 109.5° |
| H66 | C44 | H68 | 109.4° | 109.4° |
| H67 | C44 | H68 | 109.5° | 109.5° |
| H69 | C45 | H70 | 109.5° | 109.4° |
| H69 | C45 | H71 | 109.5° | 109.5° |
| H70 | C45 | H71 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C1 | C2 | H4 | H5 | 119.2° | 120.0° |
| C1 | C2 | C3 | C4 | 175.8° | 180.0° |
| C1 | C2 | C3 | H6 | 55.8° | 60.0° |
| C1 | C2 | C3 | H7 | 64.3° | 59.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 60.0° |
| H1 | C1 | C2 | H4 | 59.7° | 180.0° |
| H1 | C1 | C2 | H5 | 59.7° | 60.0° |
| H2 | C1 | C2 | C3 | 60.0° | 180.0° |
| H2 | C1 | C2 | H4 | 60.3° | 60.0° |
| H2 | C1 | C2 | H5 | 179.7° | 60.0° |
| H3 | C1 | C2 | C3 | 60.0° | 60.0° |
| H3 | C1 | C2 | H4 | 179.7° | 60.0° |
| H3 | C1 | C2 | H5 | 60.3° | 180.0° |
| C3 | C2 | H4 | H5 | 119.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.2° | 120.0° |
| C2 | C3 | C4 | O1 | 98.6° | 65.0° |
| C2 | C3 | C4 | H8 | 171.2° | 55.0° |
| C2 | C3 | C4 | N1 | 81.1° | 175.0° |
| H4 | C2 | C3 | C4 | 64.0° | 60.0° |
| H4 | C2 | C3 | H6 | 176.1° | 180.0° |
| H4 | C2 | C3 | H7 | 56.0° | 60.0° |
| H5 | C2 | C3 | C4 | 55.5° | 60.0° |
| H5 | C2 | C3 | H6 | 64.5° | 60.0° |
| H5 | C2 | C3 | H7 | 175.4° | 180.0° |
| C4 | C3 | H6 | H7 | 120.2° | 120.0° |
| C3 | C4 | O1 | H8 | 90.1° | 120.0° |
| C3 | C4 | O1 | N1 | 179.8° | 120.0° |
| C3 | C4 | H8 | N1 | 114.6° | 120.0° |
| C3 | C4 | O1 | H9 | 180.0° | 60.0° |
| C3 | C4 | N1 | C5 | 178.7° | 145.0° |
| C3 | C4 | N1 | H10 | 59.6° | 21.1° |
| H6 | C3 | C4 | O1 | 141.4° | 55.0° |
| H6 | C3 | C4 | H8 | 51.3° | 175.0° |
| H6 | C3 | C4 | N1 | 38.8° | 65.0° |
| H7 | C3 | C4 | O1 | 21.3° | 175.0° |
| H7 | C3 | C4 | H8 | 68.8° | 65.0° |
| H7 | C3 | C4 | N1 | 158.9° | 55.0° |
| O1 | C4 | H8 | N1 | 124.2° | 120.0° |
| O1 | C4 | N1 | C5 | 1.0° | 95.0° |
| O1 | C4 | N1 | H10 | 120.6° | 141.1° |
| H8 | C4 | O1 | H9 | 89.9° | 180.0° |
| H8 | C4 | N1 | C5 | 91.2° | 25.0° |
| H8 | C4 | N1 | H10 | 30.5° | 98.9° |
| H9 | O1 | C4 | N1 | 0.2° | 60.0° |
| C5 | N1 | H10 | C4 | 130.8° | 123.9° |
| N1 | C5 | C6 | C7 | 120.6° | 120.0° |
| N1 | C5 | C6 | H11 | 120.9° | 120.0° |
| N1 | C5 | C7 | H11 | 119.7° | 120.0° |
| N1 | C5 | C6 | O2 | 30.3° | 0.0° |
| N1 | C5 | C7 | H12 | 180.0° | 60.0° |
| N1 | C5 | C7 | H13 | 60.0° | 60.0° |
| N1 | C5 | C7 | H14 | 60.0° | 179.9° |
| N1 | C5 | C6 | N2 | 149.2° | 180.0° |
| H10 | N1 | C5 | C6 | 8.7° | 31.0° |
| H10 | N1 | C5 | C7 | 111.7° | 151.0° |
| H10 | N1 | C5 | H11 | 129.1° | 89.0° |
| C6 | C5 | C7 | H11 | 118.5° | 120.0° |
| C5 | C6 | O2 | N2 | 179.5° | 180.0° |
| C6 | C5 | C7 | H12 | 58.2° | 180.0° |
| C6 | C5 | C7 | H13 | 178.2° | 60.0° |
| C6 | C5 | C7 | H14 | 61.8° | 59.9° |
| C5 | C6 | N2 | C8 | 178.6° | 180.0° |
| C5 | C6 | N2 | H15 | 1.5° | 0.0° |
| C6 | C5 | N1 | C4 | 112.9° | 155.0° |
| C7 | C5 | C6 | O2 | 90.3° | 120.0° |
| C5 | C7 | H12 | H13 | 120.0° | 119.9° |
| C5 | C7 | H12 | H14 | 120.0° | 120.0° |
| C5 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | C5 | N1 | C4 | 126.6° | 85.0° |
| C7 | C5 | C6 | N2 | 90.2° | 60.0° |
| H11 | C5 | C6 | O2 | 151.3° | 120.0° |
| H11 | C5 | C7 | H12 | 60.3° | 60.0° |
| H11 | C5 | C7 | H13 | 59.7° | 180.0° |
| H11 | C5 | C7 | H14 | 179.7° | 60.1° |
| H11 | C5 | N1 | C4 | 7.5° | 35.0° |
| H11 | C5 | C6 | N2 | 28.3° | 60.0° |
| O2 | C6 | N2 | C8 | 1.9° | 0.0° |
| O2 | C6 | N2 | H15 | 178.1° | 179.9° |
| H12 | C7 | H13 | H14 | 120.0° | 120.1° |
| C8 | N2 | H15 | C6 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 121.0° | 120.0° |
| N2 | C8 | C9 | H16 | 118.5° | 120.0° |
| N2 | C8 | C10 | H16 | 120.9° | 119.9° |
| N2 | C8 | C9 | O3 | 49.1° | 7.7° |
| N2 | C8 | C10 | O4 | 179.8° | 60.1° |
| N2 | C8 | C10 | C11 | 56.4° | 60.0° |
| N2 | C8 | C10 | H17 | 61.7° | 180.0° |
| N2 | C8 | C9 | N3 | 128.9° | 172.4° |
| H15 | N2 | C8 | C9 | 38.0° | 25.0° |
| H15 | N2 | C8 | C10 | 83.9° | 95.1° |
| H15 | N2 | C8 | H16 | 155.8° | 145.0° |
| C9 | C8 | C10 | H16 | 120.5° | 120.1° |
| C8 | C9 | O3 | N3 | 177.7° | 179.9° |
| C9 | C8 | C10 | O4 | 61.2° | 59.9° |
| C9 | C8 | C10 | C11 | 62.2° | 179.9° |
| C9 | C8 | C10 | H17 | 179.7° | 60.0° |
| C8 | C9 | N3 | C12 | 179.6° | 175.0° |
| C8 | C9 | N3 | H22 | 0.4° | 5.0° |
| C9 | C8 | N2 | C6 | 142.1° | 155.0° |
| C10 | C8 | C9 | O3 | 72.0° | 112.3° |
| C8 | C10 | O4 | C11 | 124.2° | 120.0° |
| C8 | C10 | O4 | H17 | 117.6° | 120.0° |
| C8 | C10 | C11 | H17 | 118.1° | 120.0° |
| C8 | C10 | O4 | H18 | 180.0° | 59.9° |
| C8 | C10 | C11 | H19 | 180.0° | 56.7° |
| C8 | C10 | C11 | H20 | 60.0° | 176.7° |
| C8 | C10 | C11 | H21 | 60.0° | 63.3° |
| C10 | C8 | N2 | C6 | 96.0° | 85.0° |
| C10 | C8 | C9 | N3 | 110.1° | 67.6° |
| H16 | C8 | C9 | O3 | 167.6° | 127.7° |
| H16 | C8 | C10 | O4 | 59.3° | 180.0° |
| H16 | C8 | C10 | C11 | 177.3° | 60.0° |
| H16 | C8 | C10 | H17 | 59.2° | 60.0° |
| H16 | C8 | N2 | C6 | 24.2° | 35.0° |
| H16 | C8 | C9 | N3 | 10.3° | 52.4° |
| O3 | C9 | N3 | C12 | 1.7° | 5.1° |
| O3 | C9 | N3 | H22 | 178.3° | 175.0° |
| O4 | C10 | C11 | H17 | 119.1° | 120.0° |
| O4 | C10 | C11 | H19 | 57.2° | 63.3° |
| O4 | C10 | C11 | H20 | 177.2° | 56.7° |
| O4 | C10 | C11 | H21 | 62.8° | 176.7° |
| C11 | C10 | O4 | H18 | 55.8° | 180.0° |
| C10 | C11 | H19 | H20 | 120.0° | 119.9° |
| C10 | C11 | H19 | H21 | 120.0° | 120.0° |
| C10 | C11 | H20 | H21 | 120.0° | 120.0° |
| H17 | C10 | O4 | H18 | 62.4° | 60.1° |
| H17 | C10 | C11 | H19 | 61.9° | 176.7° |
| H17 | C10 | C11 | H20 | 58.1° | 63.3° |
| H17 | C10 | C11 | H21 | 178.1° | 56.7° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
| C12 | N3 | H22 | C9 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 122.0° | 120.0° |
| N3 | C12 | C13 | H23 | 119.1° | 120.1° |
| N3 | C12 | C14 | H23 | 117.9° | 120.1° |
| N3 | C12 | C13 | O5 | 27.6° | 154.5° |
| N3 | C12 | C14 | O6 | 42.8° | 168.7° |
| N3 | C12 | C14 | C15 | 76.9° | 71.3° |
| N3 | C12 | C14 | H24 | 164.5° | 48.6° |
| N3 | C12 | C13 | N4 | 152.2° | 25.5° |
| H22 | N3 | C12 | C13 | 116.0° | 95.0° |
| H22 | N3 | C12 | C14 | 7.8° | 24.9° |
| H22 | N3 | C12 | H23 | 125.3° | 145.0° |
| C13 | C12 | C14 | H23 | 118.8° | 120.0° |
| C12 | C13 | O5 | N4 | 179.8° | 180.0° |
| C13 | C12 | C14 | O6 | 80.5° | 71.4° |
| C13 | C12 | C14 | C15 | 159.8° | 48.7° |
| C13 | C12 | C14 | H24 | 41.2° | 168.6° |
| C12 | C13 | N4 | C16 | 178.7° | 179.6° |
| C12 | C13 | N4 | H28 | 1.3° | 0.4° |
| C13 | C12 | N3 | C9 | 64.0° | 85.1° |
| C14 | C12 | C13 | O5 | 94.4° | 85.6° |
| C12 | C14 | O6 | C15 | 120.0° | 120.1° |
| C12 | C14 | O6 | H24 | 121.0° | 120.1° |
| C12 | C14 | C15 | H24 | 118.6° | 119.9° |
| C12 | C14 | C15 | H25 | 180.0° | 60.0° |
| C12 | C14 | C15 | H26 | 60.0° | 180.0° |
| C12 | C14 | C15 | H27 | 60.0° | 60.0° |
| C14 | C12 | N3 | C9 | 172.2° | 155.0° |
| C14 | C12 | C13 | N4 | 85.8° | 94.5° |
| C12 | C14 | O6 | C42 | 88.8° | 149.3° |
| H23 | C12 | C13 | O5 | 146.7° | 34.4° |
| H23 | C12 | C14 | O6 | 160.6° | 48.6° |
| H23 | C12 | C14 | C15 | 41.0° | 168.7° |
| H23 | C12 | C14 | H24 | 77.6° | 71.5° |
| H23 | C12 | N3 | C9 | 54.8° | 35.0° |
| H23 | C12 | C13 | N4 | 33.1° | 145.6° |
| O5 | C13 | N4 | C16 | 1.1° | 0.4° |
| O5 | C13 | N4 | H28 | 178.9° | 179.6° |
| O6 | C14 | C15 | H24 | 119.7° | 119.9° |
| O6 | C14 | C15 | H25 | 58.3° | 60.2° |
| O6 | C14 | C15 | H26 | 178.3° | 59.8° |
| O6 | C14 | C15 | H27 | 61.8° | 179.8° |
| C14 | O6 | C42 | C41 | 176.8° | 179.7° |
| C14 | O6 | C42 | O14 | 4.5° | 0.5° |
| C14 | C15 | H25 | H26 | 120.0° | 120.1° |
| C14 | C15 | H25 | H27 | 120.0° | 120.0° |
| C14 | C15 | H26 | H27 | 120.0° | 120.0° |
| C15 | C14 | O6 | C42 | 151.2° | 90.7° |
| H24 | C14 | C15 | H25 | 61.4° | 179.9° |
| H24 | C14 | C15 | H26 | 58.6° | 60.1° |
| H24 | C14 | C15 | H27 | 178.6° | 59.9° |
| H24 | C14 | O6 | C42 | 32.2° | 29.2° |
| H25 | C15 | H26 | H27 | 120.0° | 119.9° |
| C16 | N4 | H28 | C13 | 180.0° | 180.0° |
| N4 | C16 | C17 | C18 | 122.7° | 119.7° |
| N4 | C16 | C17 | H29 | 120.0° | 119.7° |
| N4 | C16 | C18 | H29 | 119.2° | 120.6° |
| N4 | C16 | C17 | O7 | 139.4° | 10.0° |
| N4 | C16 | C18 | C19 | 65.1° | 53.3° |
| N4 | C16 | C18 | H30 | 55.1° | 66.7° |
| N4 | C16 | C18 | H31 | 174.6° | 173.3° |
| N4 | C16 | C17 | N5 | 41.1° | 170.0° |
| H28 | N4 | C16 | C17 | 82.5° | 86.2° |
| H28 | N4 | C16 | C18 | 39.1° | 154.1° |
| H28 | N4 | C16 | H29 | 157.9° | 33.5° |
| C17 | C16 | C18 | H29 | 117.2° | 120.5° |
| C16 | C17 | O7 | N5 | 179.5° | 179.9° |
| C17 | C16 | C18 | C19 | 171.3° | 172.1° |
| C17 | C16 | C18 | H30 | 68.4° | 52.2° |
| C17 | C16 | C18 | H31 | 51.1° | 67.8° |
| C16 | C17 | N5 | C22 | 178.4° | 179.7° |
| C16 | C17 | N5 | H39 | 1.7° | 0.4° |
| C17 | C16 | N4 | C13 | 97.5° | 93.8° |
| C18 | C16 | C17 | O7 | 16.7° | 129.8° |
| C16 | C18 | C19 | H30 | 120.3° | 120.0° |
| C16 | C18 | C19 | H31 | 120.3° | 120.0° |
| C16 | C18 | H30 | H31 | 119.2° | 120.0° |
| C16 | C18 | C19 | C20 | 178.9° | 175.0° |
| C16 | C18 | C19 | C21 | 57.0° | 65.0° |
| C16 | C18 | C19 | H32 | 62.5° | 55.0° |
| C18 | C16 | C17 | N5 | 163.8° | 50.3° |
| C18 | C16 | N4 | C13 | 140.8° | 25.9° |
| H29 | C16 | C17 | O7 | 100.5° | 109.6° |
| H29 | C16 | C18 | C19 | 54.1° | 67.3° |
| H29 | C16 | C18 | H30 | 174.3° | 172.7° |
| H29 | C16 | C18 | H31 | 66.2° | 52.7° |
| H29 | C16 | C17 | N5 | 79.0° | 70.3° |
| H29 | C16 | N4 | C13 | 22.1° | 146.5° |
| O7 | C17 | N5 | C22 | 1.1° | 0.4° |
| O7 | C17 | N5 | H39 | 178.9° | 179.5° |
| C19 | C18 | H30 | H31 | 119.2° | 120.0° |
| C18 | C19 | C20 | C21 | 122.8° | 120.0° |
| C18 | C19 | C20 | H32 | 118.6° | 120.0° |
| C18 | C19 | C21 | H32 | 119.5° | 120.0° |
| C18 | C19 | C20 | H33 | 180.0° | 60.0° |
| C18 | C19 | C20 | H34 | 60.0° | 179.9° |
| C18 | C19 | C20 | H35 | 60.0° | 60.0° |
| C18 | C19 | C21 | H36 | 180.0° | 60.0° |
| C18 | C19 | C21 | H37 | 60.0° | 180.0° |
| C18 | C19 | C21 | H38 | 60.0° | 60.0° |
| H30 | C18 | C19 | C20 | 60.8° | 55.0° |
| H30 | C18 | C19 | C21 | 177.2° | 175.0° |
| H30 | C18 | C19 | H32 | 57.8° | 65.0° |
| H31 | C18 | C19 | C20 | 58.7° | 65.0° |
| H31 | C18 | C19 | C21 | 63.3° | 55.0° |
| H31 | C18 | C19 | H32 | 177.3° | 175.0° |
| C20 | C19 | C21 | H32 | 118.5° | 120.0° |
| C19 | C20 | H33 | H34 | 120.0° | 120.0° |
| C19 | C20 | H33 | H35 | 120.0° | 120.1° |
| C19 | C20 | H34 | H35 | 120.0° | 120.1° |
| C20 | C19 | C21 | H36 | 58.0° | 180.0° |
| C20 | C19 | C21 | H37 | 62.0° | 60.0° |
| C20 | C19 | C21 | H38 | 178.0° | 60.0° |
| C21 | C19 | C20 | H33 | 57.1° | 60.0° |
| C21 | C19 | C20 | H34 | 177.2° | 59.9° |
| C21 | C19 | C20 | H35 | 62.8° | 180.0° |
| C19 | C21 | H36 | H37 | 120.0° | 120.0° |
| C19 | C21 | H36 | H38 | 120.0° | 120.0° |
| C19 | C21 | H37 | H38 | 120.0° | 120.0° |
| H32 | C19 | C20 | H33 | 61.4° | 180.0° |
| H32 | C19 | C20 | H34 | 58.7° | 60.1° |
| H32 | C19 | C20 | H35 | 178.7° | 60.0° |
| H32 | C19 | C21 | H36 | 60.5° | 60.0° |
| H32 | C19 | C21 | H37 | 179.5° | 60.0° |
| H32 | C19 | C21 | H38 | 59.5° | 180.0° |
| H33 | C20 | H34 | H35 | 119.9° | 119.9° |
| H36 | C21 | H37 | H38 | 120.0° | 120.0° |
| C22 | N5 | H39 | C17 | 180.0° | 179.9° |
| N5 | C22 | C23 | C24 | 123.4° | 119.7° |
| N5 | C22 | C23 | H40 | 118.3° | 119.3° |
| N5 | C22 | C24 | H40 | 119.5° | 119.1° |
| N5 | C22 | C23 | O8 | 41.5° | 47.7° |
| N5 | C22 | C23 | N6 | 137.2° | 132.3° |
| N5 | C22 | C24 | C25 | 168.6° | 164.2° |
| N5 | C22 | C24 | H41 | 71.3° | 75.9° |
| N5 | C22 | C24 | H42 | 48.6° | 44.2° |
| H39 | N5 | C22 | C23 | 75.2° | 102.1° |
| H39 | N5 | C22 | C24 | 48.0° | 18.7° |
| H39 | N5 | C22 | H40 | 167.0° | 138.1° |
| C23 | C22 | C24 | H40 | 118.3° | 121.3° |
| C22 | C23 | O8 | N6 | 178.8° | 179.9° |
| C23 | C22 | C24 | C25 | 46.4° | 44.5° |
| C23 | C22 | C24 | H41 | 166.5° | 164.5° |
| C23 | C22 | C24 | H42 | 73.6° | 75.4° |
| C22 | C23 | N6 | C26 | 0.9° | 0.1° |
| C22 | C23 | N6 | C27 | 178.9° | 179.7° |
| C23 | C22 | N5 | C17 | 104.8° | 77.9° |
| C24 | C22 | C23 | O8 | 164.9° | 167.4° |
| C24 | C22 | C23 | N6 | 13.8° | 12.7° |
| C22 | C24 | C25 | H41 | 120.1° | 120.0° |
| C22 | C24 | C25 | H42 | 120.1° | 120.0° |
| C22 | C24 | H41 | H42 | 119.8° | 120.0° |
| C22 | C24 | C25 | C26 | 68.4° | 65.8° |
| C22 | C24 | C25 | H43 | 51.6° | 54.1° |
| C22 | C24 | C25 | H44 | 171.7° | 174.4° |
| C24 | C22 | N5 | C17 | 132.0° | 161.2° |
| H40 | C22 | C23 | O8 | 76.7° | 71.5° |
| H40 | C22 | C23 | N6 | 104.5° | 108.4° |
| H40 | C22 | C24 | C25 | 71.8° | 76.8° |
| H40 | C22 | C24 | H41 | 48.2° | 43.2° |
| H40 | C22 | C24 | H42 | 168.1° | 163.3° |
| H40 | C22 | N5 | C17 | 12.9° | 41.9° |
| O8 | C23 | N6 | C26 | 177.8° | 179.8° |
| O8 | C23 | N6 | C27 | 2.4° | 0.3° |
| C23 | N6 | C26 | C25 | 21.0° | 19.8° |
| C23 | N6 | C26 | O9 | 100.2° | 100.4° |
| C23 | N6 | C26 | C27 | 179.8° | 179.9° |
| C23 | N6 | C26 | H45 | 140.1° | 140.0° |
| C23 | N6 | C27 | C28 | 95.4° | 92.2° |
| C23 | N6 | C27 | C30 | 141.8° | 27.9° |
| C23 | N6 | C27 | H47 | 23.2° | 147.9° |
| C25 | C24 | H41 | H42 | 119.8° | 120.0° |
| C24 | C25 | C26 | H43 | 119.9° | 119.9° |
| C24 | C25 | C26 | H44 | 119.9° | 119.9° |
| C24 | C25 | H43 | H44 | 120.2° | 120.2° |
| C24 | C25 | C26 | O9 | 67.5° | 68.6° |
| C24 | C25 | C26 | N6 | 53.5° | 51.7° |
| C24 | C25 | C26 | H45 | 172.9° | 171.8° |
| H41 | C24 | C25 | C26 | 171.5° | 174.2° |
| H41 | C24 | C25 | H43 | 68.5° | 65.9° |
| H41 | C24 | C25 | H44 | 51.6° | 54.4° |
| H42 | C24 | C25 | C26 | 51.7° | 54.2° |
| H42 | C24 | C25 | H43 | 171.6° | 174.1° |
| H42 | C24 | C25 | H44 | 68.2° | 65.7° |
| C26 | C25 | H43 | H44 | 120.2° | 120.2° |
| C25 | C26 | O9 | N6 | 122.0° | 120.9° |
| C25 | C26 | O9 | H45 | 118.8° | 119.6° |
| C25 | C26 | N6 | H45 | 119.2° | 120.2° |
| C25 | C26 | O9 | H46 | 180.0° | 60.1° |
| C25 | C26 | N6 | C27 | 158.8° | 160.3° |
| H43 | C25 | C26 | O9 | 172.5° | 171.5° |
| H43 | C25 | C26 | N6 | 66.4° | 68.2° |
| H43 | C25 | C26 | H45 | 53.0° | 51.9° |
| H44 | C25 | C26 | O9 | 52.4° | 51.3° |
| H44 | C25 | C26 | N6 | 173.4° | 171.5° |
| H44 | C25 | C26 | H45 | 67.2° | 68.3° |
| O9 | C26 | N6 | H45 | 119.7° | 119.6° |
| O9 | C26 | N6 | C27 | 80.0° | 79.5° |
| N6 | C26 | O9 | H46 | 58.0° | 179.1° |
| C26 | N6 | C27 | C28 | 84.4° | 87.7° |
| C26 | N6 | C27 | C30 | 38.4° | 152.2° |
| C26 | N6 | C27 | H47 | 157.0° | 32.2° |
| H45 | C26 | O9 | H46 | 61.2° | 59.6° |
| H45 | C26 | N6 | C27 | 39.7° | 40.1° |
| N6 | C27 | C28 | C30 | 122.1° | 120.2° |
| N6 | C27 | C28 | H47 | 119.0° | 119.9° |
| N6 | C27 | C30 | H47 | 119.1° | 120.0° |
| N6 | C27 | C28 | C29 | 68.4° | 56.4° |
| N6 | C27 | C28 | O10 | 54.0° | 63.6° |
| N6 | C27 | C28 | H48 | 173.3° | 176.5° |
| N6 | C27 | C30 | O11 | 97.0° | 12.3° |
| N6 | C27 | C30 | N7 | 84.1° | 167.6° |
| C28 | C27 | C30 | H47 | 118.9° | 119.9° |
| C27 | C28 | C29 | O10 | 122.0° | 120.0° |
| C27 | C28 | C29 | H48 | 118.2° | 120.1° |
| C27 | C28 | O10 | H48 | 118.5° | 120.0° |
| C27 | C28 | C29 | H49 | 180.0° | 154.3° |
| C27 | C28 | C29 | H50 | 60.0° | 34.3° |
| C27 | C28 | C29 | H51 | 60.0° | 85.7° |
| C27 | C28 | O10 | H52 | 48.8° | 180.0° |
| C28 | C27 | C30 | O11 | 25.1° | 132.4° |
| C28 | C27 | C30 | N7 | 153.8° | 47.6° |
| C30 | C27 | C28 | C29 | 169.5° | 176.7° |
| C30 | C27 | C28 | O10 | 68.1° | 56.7° |
| C30 | C27 | C28 | H48 | 51.2° | 63.3° |
| C27 | C30 | O11 | N7 | 178.8° | 180.0° |
| C27 | C30 | N7 | C31 | 177.4° | 5.3° |
| C27 | C30 | N7 | C32 | 1.2° | 174.7° |
| H47 | C27 | C28 | C29 | 50.6° | 63.5° |
| H47 | C27 | C28 | O10 | 173.0° | 176.5° |
| H47 | C27 | C28 | H48 | 67.6° | 56.6° |
| H47 | C27 | C30 | O11 | 144.0° | 107.7° |
| H47 | C27 | C30 | N7 | 34.9° | 72.4° |
| C29 | C28 | O10 | H48 | 118.9° | 120.0° |
| C28 | C29 | H49 | H50 | 120.0° | 120.0° |
| C28 | C29 | H49 | H51 | 120.0° | 120.0° |
| C28 | C29 | H50 | H51 | 120.0° | 120.0° |
| C29 | C28 | O10 | H52 | 171.4° | 59.9° |
| O10 | C28 | C29 | H49 | 58.0° | 85.7° |
| O10 | C28 | C29 | H50 | 178.0° | 154.3° |
| O10 | C28 | C29 | H51 | 62.0° | 34.3° |
| H48 | C28 | C29 | H49 | 61.8° | 34.2° |
| H48 | C28 | C29 | H50 | 58.2° | 85.8° |
| H48 | C28 | C29 | H51 | 178.2° | 154.2° |
| H48 | C28 | O10 | H52 | 69.7° | 60.0° |
| H49 | C29 | H50 | H51 | 120.0° | 120.0° |
| O11 | C30 | N7 | C31 | 3.7° | 174.6° |
| O11 | C30 | N7 | C32 | 177.6° | 5.3° |
| C31 | N7 | C32 | C30 | 178.5° | 180.0° |
| N7 | C31 | H53 | H54 | 120.0° | 120.0° |
| N7 | C31 | H53 | H55 | 120.0° | 120.0° |
| N7 | C31 | H54 | H55 | 120.0° | 120.0° |
| C31 | N7 | C32 | C33 | 73.2° | 31.1° |
| C31 | N7 | C32 | C40 | 49.5° | 88.8° |
| C31 | N7 | C32 | H56 | 168.9° | 151.3° |
| C32 | N7 | C31 | H53 | 180.0° | 96.1° |
| C32 | N7 | C31 | H54 | 60.0° | 24.0° |
| C32 | N7 | C31 | H55 | 60.0° | 143.9° |
| N7 | C32 | C33 | C40 | 124.0° | 119.6° |
| N7 | C32 | C33 | H56 | 118.2° | 120.2° |
| N7 | C32 | C40 | H56 | 119.7° | 119.9° |
| N7 | C32 | C33 | C34 | 63.4° | 67.9° |
| N7 | C32 | C33 | H57 | 56.7° | 52.1° |
| N7 | C32 | C33 | H58 | 176.5° | 172.1° |
| N7 | C32 | C40 | O13 | 123.4° | 23.6° |
| N7 | C32 | C40 | N8 | 57.5° | 156.5° |
| H53 | C31 | H54 | H55 | 120.0° | 120.0° |
| H53 | C31 | N7 | C30 | 1.4° | 83.9° |
| H54 | C31 | N7 | C30 | 118.6° | 156.1° |
| H55 | C31 | N7 | C30 | 121.4° | 36.1° |
| C33 | C32 | C40 | H56 | 117.7° | 120.2° |
| C32 | C33 | C34 | H57 | 120.1° | 120.0° |
| C32 | C33 | C34 | H58 | 120.1° | 120.0° |
| C32 | C33 | H57 | H58 | 119.7° | 120.0° |
| C32 | C33 | C34 | C35 | 91.0° | 104.9° |
| C32 | C33 | C34 | C39 | 86.1° | 75.4° |
| C33 | C32 | C40 | O13 | 0.9° | 143.5° |
| C33 | C32 | N7 | C30 | 108.3° | 149.0° |
| C33 | C32 | C40 | N8 | 180.0° | 36.6° |
| C40 | C32 | C33 | C34 | 172.6° | 172.5° |
| C40 | C32 | C33 | H57 | 67.3° | 67.5° |
| C40 | C32 | C33 | H58 | 52.5° | 52.5° |
| C32 | C40 | O13 | N8 | 179.0° | 179.9° |
| C32 | C40 | N8 | C41 | 179.6° | 179.7° |
| C32 | C40 | N8 | H63 | 0.4° | 0.4° |
| C40 | C32 | N7 | C30 | 129.0° | 91.1° |
| H56 | C32 | C33 | C34 | 54.9° | 52.3° |
| H56 | C32 | C33 | H57 | 175.0° | 172.3° |
| H56 | C32 | C33 | H58 | 65.2° | 67.7° |
| H56 | C32 | C40 | O13 | 116.9° | 96.3° |
| H56 | C32 | N7 | C30 | 9.6° | 28.8° |
| H56 | C32 | C40 | N8 | 62.3° | 83.6° |
| C34 | C33 | H57 | H58 | 119.7° | 120.0° |
| C33 | C34 | C35 | C39 | 177.0° | 179.7° |
| C33 | C34 | C35 | C36 | 176.6° | 180.0° |
| C33 | C34 | C35 | H59 | 3.4° | 0.0° |
| C33 | C34 | C39 | C38 | 176.7° | 179.7° |
| C33 | C34 | C39 | H62 | 3.3° | 0.0° |
| H57 | C33 | C34 | C35 | 148.9° | 15.1° |
| H57 | C33 | C34 | C39 | 34.1° | 164.6° |
| H58 | C33 | C34 | C35 | 29.1° | 135.1° |
| H58 | C33 | C34 | C39 | 153.9° | 44.6° |
| C34 | C35 | C36 | H59 | 180.0° | 180.0° |
| C34 | C35 | C36 | CL1 | 178.5° | 179.9° |
| C34 | C35 | C36 | C37 | 0.4° | 0.0° |
| C35 | C34 | C39 | C38 | 0.3° | 0.6° |
| C35 | C34 | C39 | H62 | 179.7° | 179.7° |
| C39 | C34 | C35 | C36 | 0.4° | 0.3° |
| C39 | C34 | C35 | H59 | 179.5° | 179.7° |
| C34 | C39 | C38 | C37 | 0.0° | 0.6° |
| C34 | C39 | C38 | H62 | 180.0° | 179.7° |
| C34 | C39 | C38 | H61 | 180.0° | 179.7° |
| C35 | C36 | CL1 | C37 | 178.8° | 179.9° |
| C35 | C36 | C37 | O12 | 179.8° | 180.0° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| H59 | C35 | C36 | CL1 | 1.6° | 0.0° |
| H59 | C35 | C36 | C37 | 179.6° | 180.0° |
| CL1 | C36 | C37 | O12 | 1.3° | 0.1° |
| CL1 | C36 | C37 | C38 | 178.7° | 180.0° |
| C36 | C37 | O12 | C38 | 180.0° | 180.0° |
| C36 | C37 | O12 | H60 | 180.0° | 90.0° |
| C36 | C37 | C38 | C39 | 0.0° | 0.3° |
| C36 | C37 | C38 | H61 | 179.9° | 180.0° |
| O12 | C37 | C38 | C39 | 180.0° | 179.7° |
| O12 | C37 | C38 | H61 | 0.0° | 0.0° |
| C38 | C37 | O12 | H60 | 0.1° | 90.0° |
| C37 | C38 | C39 | H61 | 180.0° | 179.7° |
| C37 | C38 | C39 | H62 | 180.0° | 179.7° |
| H61 | C38 | C39 | H62 | 0.0° | 0.0° |
| O13 | C40 | N8 | C41 | 0.5° | 0.2° |
| O13 | C40 | N8 | H63 | 179.5° | 179.7° |
| C41 | N8 | H63 | C40 | 180.0° | 179.9° |
| N8 | C41 | C42 | C43 | 120.3° | 119.8° |
| N8 | C41 | C42 | H64 | 119.8° | 119.7° |
| N8 | C41 | C43 | H64 | 120.3° | 120.4° |
| N8 | C41 | C42 | O14 | 9.1° | 81.1° |
| N8 | C41 | C43 | C44 | 177.5° | 172.6° |
| N8 | C41 | C43 | C45 | 60.5° | 52.6° |
| N8 | C41 | C43 | H65 | 58.2° | 67.4° |
| N8 | C41 | C42 | O6 | 169.7° | 98.7° |
| H63 | N8 | C41 | C42 | 69.9° | 103.8° |
| H63 | N8 | C41 | C43 | 51.2° | 136.4° |
| H63 | N8 | C41 | H64 | 170.9° | 15.9° |
| C42 | C41 | C43 | H64 | 119.9° | 120.3° |
| C41 | C42 | O14 | O6 | 178.8° | 179.9° |
| C42 | C41 | C43 | C44 | 57.7° | 68.2° |
| C42 | C41 | C43 | C45 | 179.7° | 171.8° |
| C42 | C41 | C43 | H65 | 61.6° | 51.8° |
| C42 | C41 | N8 | C40 | 110.1° | 76.2° |
| C43 | C41 | C42 | O14 | 111.3° | 159.1° |
| C41 | C43 | C44 | C45 | 122.7° | 120.0° |
| C41 | C43 | C44 | H65 | 119.2° | 120.0° |
| C41 | C43 | C45 | H65 | 118.6° | 120.0° |
| C41 | C43 | C44 | H66 | 180.0° | 60.0° |
| C41 | C43 | C44 | H67 | 60.0° | 180.0° |
| C41 | C43 | C44 | H68 | 60.0° | 60.0° |
| C41 | C43 | C45 | H69 | 180.0° | 60.0° |
| C41 | C43 | C45 | H70 | 60.0° | 180.0° |
| C41 | C43 | C45 | H71 | 60.0° | 60.1° |
| C43 | C41 | N8 | C40 | 128.8° | 43.5° |
| C43 | C41 | C42 | O6 | 70.0° | 21.1° |
| H64 | C41 | C42 | O14 | 128.8° | 38.6° |
| H64 | C41 | C43 | C44 | 62.2° | 52.2° |
| H64 | C41 | C43 | C45 | 59.7° | 67.9° |
| H64 | C41 | C43 | H65 | 178.4° | 172.1° |
| H64 | C41 | N8 | C40 | 9.1° | 164.1° |
| H64 | C41 | C42 | O6 | 49.9° | 141.5° |
| C44 | C43 | C45 | H65 | 118.0° | 120.0° |
| C43 | C44 | H66 | H67 | 120.0° | 120.1° |
| C43 | C44 | H66 | H68 | 120.0° | 120.0° |
| C43 | C44 | H67 | H68 | 120.0° | 120.0° |
| C44 | C43 | C45 | H69 | 56.6° | 179.9° |
| C44 | C43 | C45 | H70 | 63.4° | 60.0° |
| C44 | C43 | C45 | H71 | 176.6° | 60.0° |
| C45 | C43 | C44 | H66 | 57.3° | 60.0° |
| C45 | C43 | C44 | H67 | 177.4° | 60.0° |
| C45 | C43 | C44 | H68 | 62.6° | 180.0° |
| C43 | C45 | H69 | H70 | 120.0° | 119.9° |
| C43 | C45 | H69 | H71 | 120.0° | 120.1° |
| C43 | C45 | H70 | H71 | 120.0° | 120.0° |
| H65 | C43 | C44 | H66 | 60.8° | 179.9° |
| H65 | C43 | C44 | H67 | 59.3° | 60.0° |
| H65 | C43 | C44 | H68 | 179.3° | 60.0° |
| H65 | C43 | C45 | H69 | 61.4° | 59.9° |
| H65 | C43 | C45 | H70 | 178.5° | 60.0° |
| H65 | C43 | C45 | H71 | 58.6° | 180.0° |
| H66 | C44 | H67 | H68 | 119.9° | 119.9° |
| H69 | C45 | H70 | H71 | 120.0° | 120.0° |
