PRD_002558
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | C6 | sing | 1.46Å | 1.46Å | |
| N3 | H9 | sing | 0.98Å | 1.00Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | C10 | sing | 1.51Å | 1.50Å | |
| C6 | H10 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C9 | sing | 1.53Å | 1.56Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C26 | S1 | sing | 1.81Å | 1.82Å | |
| C26 | C25 | sing | 1.50Å | 1.54Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.50Å | 1.54Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.48Å | 1.48Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| O4 | C11 | doub | 1.21Å | 1.21Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.46Å | 1.45Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| N5 | C27 | sing | 1.47Å | 1.46Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.50Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.56Å | |
| C27 | H33 | sing | 1.10Å | 1.10Å | |
| C28 | O5 | doub | 1.22Å | 1.22Å | |
| C29 | C30 | sing | 1.54Å | 1.56Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | O6 | doub | 1.21Å | 1.22Å | |
| N6 | C32 | sing | 1.47Å | 1.46Å | |
| N6 | C36 | sing | 1.47Å | 1.45Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C32 | C34 | sing | 1.53Å | 1.55Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C33 | O7 | doub | 1.21Å | 1.22Å | |
| C34 | C35 | sing | 1.54Å | 1.54Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.54Å | 1.54Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| N7 | C37 | sing | 1.46Å | 1.46Å | |
| N7 | H45 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.50Å | 1.51Å | |
| C37 | C39 | sing | 1.53Å | 1.56Å | |
| C37 | H46 | sing | 1.11Å | 1.10Å | |
| C38 | O8 | doub | 1.23Å | 1.22Å | |
| C39 | O9 | sing | 1.43Å | 1.44Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| O9 | H48 | sing | 0.97Å | 0.95Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C40 | H50 | sing | 1.09Å | 1.10Å | |
| C40 | H51 | sing | 1.09Å | 1.10Å | |
| N8 | C41 | sing | 1.45Å | 1.46Å | |
| N8 | H52 | sing | 1.00Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.51Å | |
| C41 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | H53 | sing | 1.09Å | 1.10Å | |
| C42 | O10 | doub | 1.21Å | 1.21Å | |
| C43 | O11 | sing | 1.43Å | 1.44Å | |
| C43 | C44 | sing | 1.53Å | 1.55Å | |
| C43 | H54 | sing | 1.09Å | 1.10Å | |
| O11 | H55 | sing | 0.97Å | 0.95Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| N9 | C45 | sing | 1.47Å | 1.46Å | |
| N9 | H59 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.51Å | |
| C45 | C47 | sing | 1.53Å | 1.55Å | |
| C45 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | O12 | doub | 1.22Å | 1.21Å | |
| C47 | C48 | sing | 1.51Å | 1.53Å | |
| C47 | H61 | sing | 1.09Å | 1.10Å | |
| C47 | H62 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | doub | 1.38Å | 1.39Å | Aromatic |
| C48 | C50 | sing | 1.38Å | 1.39Å | Aromatic |
| C49 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C49 | H63 | sing | 1.08Å | 1.08Å | |
| C50 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| C50 | H64 | sing | 1.08Å | 1.08Å | |
| C51 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | H65 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.38Å | 1.39Å | Aromatic |
| C52 | H66 | sing | 1.08Å | 1.08Å | |
| C53 | H67 | sing | 1.08Å | 1.08Å | |
| N10 | C54 | sing | 1.47Å | 1.47Å | |
| N10 | C55 | sing | 1.47Å | 1.47Å | |
| C54 | H68 | sing | 1.09Å | 1.10Å | |
| C54 | H69 | sing | 1.09Å | 1.10Å | |
| C54 | H70 | sing | 1.09Å | 1.10Å | |
| C55 | C56 | sing | 1.53Å | 1.55Å | |
| C55 | C57 | sing | 1.51Å | 1.51Å | |
| C55 | H71 | sing | 1.09Å | 1.10Å | |
| C56 | H72 | sing | 1.09Å | 1.10Å | |
| C56 | H73 | sing | 1.09Å | 1.10Å | |
| C56 | H74 | sing | 1.09Å | 1.10Å | |
| C57 | O13 | doub | 1.21Å | 1.22Å | |
| O14 | C58 | doub | 1.21Å | 1.22Å | |
| N11 | C60 | sing | 1.46Å | 1.45Å | |
| C58 | C60 | sing | 1.51Å | 1.51Å | |
| C58 | N12 | sing | 1.35Å | 1.36Å | |
| C62 | N12 | sing | 1.46Å | 1.46Å | |
| C60 | C61 | sing | 1.53Å | 1.55Å | |
| N12 | C59 | sing | 1.47Å | 1.46Å | |
| C61 | S2 | sing | 1.82Å | 1.82Å | |
| C59 | H75 | sing | 1.09Å | 1.10Å | |
| C59 | H76 | sing | 1.09Å | 1.10Å | |
| C59 | H77 | sing | 1.09Å | 1.10Å | |
| N11 | H78 | sing | 0.97Å | 1.00Å | |
| C60 | H79 | sing | 1.09Å | 1.10Å | |
| C61 | H80 | sing | 1.09Å | 1.10Å | |
| C61 | H81 | sing | 1.09Å | 1.10Å | |
| C62 | H82 | sing | 1.09Å | 1.10Å | |
| C62 | H83 | sing | 1.09Å | 1.10Å | |
| C62 | H84 | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.34Å | 1.35Å | |
| N1 | C31 | sing | 1.34Å | 1.36Å | |
| C10 | N4 | sing | 1.34Å | 1.35Å | |
| C11 | N5 | sing | 1.34Å | 1.35Å | |
| S1 | S2 | sing | 2.04Å | 2.02Å | |
| C28 | N6 | sing | 1.34Å | 1.36Å | |
| C33 | N7 | sing | 1.36Å | 1.35Å | |
| C38 | N8 | sing | 1.32Å | 1.35Å | |
| C42 | N9 | sing | 1.34Å | 1.35Å | |
| C46 | N10 | sing | 1.35Å | 1.36Å | |
| C57 | N11 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 118.6° | 119.2° |
| N1 | C1 | C2 | 106.4° | 108.0° |
| N1 | C1 | C3 | 113.1° | 110.7° |
| N1 | C1 | H2 | 109.1° | 109.5° |
| C1 | N1 | C31 | 122.7° | 121.3° |
| H1 | N1 | C31 | 118.6° | 119.5° |
| C2 | C1 | C3 | 111.5° | 110.1° |
| C2 | C1 | H2 | 108.6° | 109.0° |
| C1 | C2 | O1 | 119.1° | 119.6° |
| C1 | C2 | N3 | 116.8° | 117.9° |
| C3 | C1 | H2 | 108.0° | 109.5° |
| C1 | C3 | C4 | 109.8° | 109.5° |
| C1 | C3 | H3 | 109.4° | 109.5° |
| C1 | C3 | H4 | 109.4° | 109.5° |
| O1 | C2 | N3 | 124.0° | 122.4° |
| C4 | C3 | H3 | 109.4° | 109.5° |
| C4 | C3 | H4 | 109.4° | 109.5° |
| C3 | C4 | C5 | 114.9° | 109.5° |
| C3 | C4 | H5 | 108.1° | 109.4° |
| C3 | C4 | H6 | 108.1° | 109.4° |
| H3 | C3 | H4 | 109.4° | 109.4° |
| C5 | C4 | H5 | 108.1° | 109.5° |
| C5 | C4 | H6 | 108.1° | 109.5° |
| C4 | C5 | O2 | 119.3° | 120.0° |
| C4 | C5 | N2 | 118.7° | 120.0° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| O2 | C5 | N2 | 121.9° | 120.0° |
| C5 | N2 | H7 | 120.0° | 120.1° |
| C5 | N2 | H8 | 120.0° | 120.0° |
| H7 | N2 | H8 | 120.0° | 119.9° |
| C6 | N3 | H9 | 117.9° | 118.3° |
| N3 | C6 | C7 | 113.6° | 111.2° |
| N3 | C6 | C10 | 99.9° | 109.6° |
| N3 | C6 | H10 | 110.0° | 108.8° |
| C6 | N3 | C2 | 124.2° | 123.8° |
| H9 | N3 | C2 | 117.9° | 117.9° |
| C7 | C6 | C10 | 115.1° | 110.2° |
| C7 | C6 | H10 | 108.7° | 108.5° |
| C6 | C7 | C8 | 110.2° | 109.5° |
| C6 | C7 | C9 | 110.4° | 109.5° |
| C6 | C7 | H11 | 108.8° | 109.5° |
| C10 | C6 | H10 | 109.3° | 108.4° |
| C6 | C10 | O3 | 119.2° | 119.4° |
| C6 | C10 | N4 | 117.7° | 121.2° |
| C8 | C7 | C9 | 109.9° | 109.5° |
| C8 | C7 | H11 | 108.8° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.4° |
| C7 | C8 | H13 | 109.4° | 109.4° |
| C7 | C8 | H14 | 109.4° | 109.5° |
| C9 | C7 | H11 | 108.8° | 109.5° |
| C7 | C9 | H15 | 109.5° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.4° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.4° | 109.4° |
| O3 | C10 | N4 | 123.0° | 119.4° |
| S1 | C26 | C25 | 114.3° | 110.5° |
| S1 | C26 | H29 | 108.3° | 109.1° |
| S1 | C26 | H30 | 108.3° | 109.5° |
| C26 | S1 | S2 | 104.0° | 103.7° |
| C26 | C25 | C24 | 121.8° | 119.0° |
| C26 | C25 | C20 | 120.2° | 121.7° |
| C25 | C26 | H29 | 108.3° | 109.2° |
| C25 | C26 | H30 | 108.3° | 109.0° |
| C19 | C18 | C17 | 119.8° | 120.4° |
| C18 | C19 | C14 | 120.8° | 120.1° |
| C19 | C18 | H23 | 120.1° | 119.8° |
| C18 | C19 | H24 | 119.6° | 119.1° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | H22 | 120.0° | 120.2° |
| C17 | C18 | H23 | 120.1° | 119.8° |
| C19 | C14 | C13 | 122.1° | 121.7° |
| C19 | C14 | C15 | 118.8° | 119.7° |
| C14 | C19 | H24 | 119.6° | 120.8° |
| C24 | C25 | C20 | 118.0° | 119.2° |
| C25 | C24 | C23 | 121.2° | 120.7° |
| C25 | C24 | H28 | 119.4° | 120.2° |
| C25 | C20 | C16 | 121.4° | 122.3° |
| C25 | C20 | C21 | 120.9° | 119.8° |
| C17 | C16 | C15 | 120.0° | 118.6° |
| C17 | C16 | C20 | 119.4° | 117.2° |
| C16 | C17 | H22 | 120.0° | 119.7° |
| C13 | C14 | C15 | 119.1° | 118.6° |
| C14 | C13 | C12 | 114.2° | 111.1° |
| C14 | C13 | H19 | 108.3° | 108.9° |
| C14 | C13 | H20 | 108.3° | 109.3° |
| C14 | C15 | C16 | 120.7° | 121.1° |
| C14 | C15 | H21 | 119.7° | 118.2° |
| C13 | C12 | N4 | 112.5° | 110.4° |
| C13 | C12 | C11 | 111.9° | 107.5° |
| C13 | C12 | H18 | 109.2° | 110.1° |
| C12 | C13 | H19 | 108.3° | 109.4° |
| C12 | C13 | H20 | 108.3° | 109.4° |
| C24 | C23 | C22 | 120.3° | 120.0° |
| C24 | C23 | H27 | 119.8° | 120.1° |
| C23 | C24 | H28 | 119.4° | 119.1° |
| C15 | C16 | C20 | 120.7° | 124.2° |
| C16 | C15 | H21 | 119.6° | 120.7° |
| C16 | C20 | C21 | 117.7° | 117.9° |
| C20 | C21 | C22 | 120.5° | 120.6° |
| C20 | C21 | H25 | 119.8° | 119.7° |
| O4 | C11 | C12 | 117.9° | 120.0° |
| O4 | C11 | N5 | 122.4° | 121.1° |
| C23 | C22 | C21 | 119.0° | 119.6° |
| C23 | C22 | H26 | 120.5° | 120.3° |
| C22 | C23 | H27 | 119.9° | 119.9° |
| N4 | C12 | C11 | 103.1° | 109.8° |
| N4 | C12 | H18 | 110.4° | 109.8° |
| C12 | N4 | H31 | 119.3° | 119.8° |
| C12 | N4 | C10 | 121.3° | 121.0° |
| C11 | C12 | H18 | 109.7° | 109.3° |
| C12 | C11 | N5 | 119.7° | 118.8° |
| C22 | C21 | H25 | 119.7° | 119.7° |
| C21 | C22 | H26 | 120.5° | 120.1° |
| H19 | C13 | H20 | 109.5° | 108.8° |
| H29 | C26 | H30 | 109.5° | 109.5° |
| H31 | N4 | C10 | 119.3° | 119.2° |
| C27 | N5 | H32 | 119.2° | 119.1° |
| N5 | C27 | C28 | 108.7° | 110.2° |
| N5 | C27 | C29 | 108.2° | 109.8° |
| N5 | C27 | H33 | 106.3° | 107.6° |
| C27 | N5 | C11 | 121.6° | 121.6° |
| H32 | N5 | C11 | 119.2° | 119.3° |
| C28 | C27 | C29 | 121.6° | 112.1° |
| C28 | C27 | H33 | 105.7° | 108.4° |
| C27 | C28 | O5 | 115.1° | 118.1° |
| C27 | C28 | N6 | 125.8° | 124.3° |
| C29 | C27 | H33 | 105.3° | 108.8° |
| C27 | C29 | C30 | 112.9° | 109.5° |
| C27 | C29 | H34 | 108.6° | 109.3° |
| C27 | C29 | H35 | 108.6° | 110.4° |
| O5 | C28 | N6 | 119.1° | 117.6° |
| C30 | C29 | H34 | 108.6° | 108.8° |
| C30 | C29 | H35 | 108.6° | 109.7° |
| C29 | C30 | C31 | 114.8° | 108.9° |
| C29 | C30 | H36 | 108.1° | 109.5° |
| C29 | C30 | H37 | 108.1° | 109.5° |
| H34 | C29 | H35 | 109.5° | 109.1° |
| C31 | C30 | H36 | 108.1° | 109.7° |
| C31 | C30 | H37 | 108.1° | 109.3° |
| C30 | C31 | O6 | 117.3° | 118.4° |
| C30 | C31 | N1 | 122.0° | 121.2° |
| H36 | C30 | H37 | 109.5° | 109.9° |
| O6 | C31 | N1 | 120.7° | 120.3° |
| C32 | N6 | C36 | 116.6° | 108.5° |
| N6 | C32 | C33 | 109.2° | 112.5° |
| N6 | C32 | C34 | 100.1° | 106.6° |
| N6 | C32 | H38 | 111.7° | 109.2° |
| C32 | N6 | C28 | 120.6° | 125.7° |
| N6 | C36 | C35 | 99.7° | 108.0° |
| N6 | C36 | H43 | 111.9° | 110.1° |
| N6 | C36 | H44 | 111.9° | 109.6° |
| C36 | N6 | C28 | 122.8° | 125.8° |
| C33 | C32 | C34 | 113.9° | 108.9° |
| C33 | C32 | H38 | 111.0° | 109.8° |
| C32 | C33 | O7 | 120.6° | 121.0° |
| C32 | C33 | N7 | 116.4° | 117.2° |
| C34 | C32 | H38 | 110.5° | 109.8° |
| C32 | C34 | C35 | 103.0° | 105.4° |
| C32 | C34 | H39 | 111.0° | 110.1° |
| C32 | C34 | H40 | 111.1° | 110.3° |
| O7 | C33 | N7 | 123.0° | 121.7° |
| C35 | C34 | H39 | 111.1° | 110.3° |
| C35 | C34 | H40 | 111.1° | 110.0° |
| C34 | C35 | C36 | 102.0° | 105.5° |
| C34 | C35 | H41 | 111.3° | 109.9° |
| C34 | C35 | H42 | 111.3° | 110.7° |
| H39 | C34 | H40 | 109.5° | 110.6° |
| C36 | C35 | H41 | 111.3° | 109.9° |
| C36 | C35 | H42 | 111.3° | 110.5° |
| C35 | C36 | H43 | 111.9° | 109.6° |
| C35 | C36 | H44 | 111.8° | 109.6° |
| H41 | C35 | H42 | 109.4° | 110.2° |
| H43 | C36 | H44 | 109.5° | 109.9° |
| C37 | N7 | H45 | 119.3° | 119.7° |
| N7 | C37 | C38 | 106.3° | 110.7° |
| N7 | C37 | C39 | 108.3° | 111.1° |
| N7 | C37 | H46 | 109.7° | 107.4° |
| C37 | N7 | C33 | 121.4° | 121.8° |
| H45 | N7 | C33 | 119.3° | 118.4° |
| C38 | C37 | C39 | 115.2° | 112.1° |
| C38 | C37 | H46 | 108.9° | 107.8° |
| C37 | C38 | O8 | 118.6° | 115.6° |
| C37 | C38 | N8 | 118.1° | 128.9° |
| C39 | C37 | H46 | 108.4° | 107.5° |
| C37 | C39 | O9 | 111.0° | 109.5° |
| C37 | C39 | C40 | 113.0° | 109.5° |
| C37 | C39 | H47 | 107.6° | 109.4° |
| O8 | C38 | N8 | 123.2° | 115.5° |
| O9 | C39 | C40 | 108.1° | 109.5° |
| O9 | C39 | H47 | 109.2° | 109.5° |
| C39 | O9 | H48 | 109.5° | 114.1° |
| C40 | C39 | H47 | 107.8° | 109.5° |
| C39 | C40 | H49 | 109.5° | 109.5° |
| C39 | C40 | H50 | 109.5° | 109.5° |
| C39 | C40 | H51 | 109.5° | 109.5° |
| H49 | C40 | H50 | 109.5° | 109.5° |
| H49 | C40 | H51 | 109.5° | 109.5° |
| H50 | C40 | H51 | 109.5° | 109.4° |
| C41 | N8 | H52 | 118.3° | 115.6° |
| N8 | C41 | C42 | 106.8° | 109.4° |
| N8 | C41 | C43 | 107.1° | 110.3° |
| N8 | C41 | H53 | 110.6° | 111.5° |
| C41 | N8 | C38 | 123.5° | 129.2° |
| H52 | N8 | C38 | 118.3° | 115.1° |
| C42 | C41 | C43 | 113.1° | 108.1° |
| C42 | C41 | H53 | 109.9° | 107.8° |
| C41 | C42 | O10 | 119.1° | 119.7° |
| C41 | C42 | N9 | 118.8° | 119.3° |
| C43 | C41 | H53 | 109.3° | 109.6° |
| C41 | C43 | O11 | 110.1° | 109.5° |
| C41 | C43 | C44 | 111.5° | 109.5° |
| C41 | C43 | H54 | 108.8° | 109.5° |
| O10 | C42 | N9 | 122.0° | 121.0° |
| O11 | C43 | C44 | 107.2° | 109.5° |
| O11 | C43 | H54 | 110.3° | 109.5° |
| C43 | O11 | H55 | 109.5° | 114.0° |
| C44 | C43 | H54 | 108.8° | 109.5° |
| C43 | C44 | H56 | 109.5° | 109.5° |
| C43 | C44 | H57 | 109.4° | 109.4° |
| C43 | C44 | H58 | 109.4° | 109.5° |
| H56 | C44 | H57 | 109.5° | 109.5° |
| H56 | C44 | H58 | 109.5° | 109.5° |
| H57 | C44 | H58 | 109.5° | 109.5° |
| C45 | N9 | H59 | 119.4° | 119.0° |
| N9 | C45 | C46 | 110.1° | 107.7° |
| N9 | C45 | C47 | 106.8° | 108.6° |
| N9 | C45 | H60 | 110.6° | 109.5° |
| C45 | N9 | C42 | 121.3° | 121.7° |
| H59 | N9 | C42 | 119.3° | 119.3° |
| C46 | C45 | C47 | 110.1° | 109.8° |
| C46 | C45 | H60 | 109.9° | 110.8° |
| C45 | C46 | O12 | 115.0° | 118.1° |
| C45 | C46 | N10 | 124.9° | 122.8° |
| C47 | C45 | H60 | 109.3° | 110.3° |
| C45 | C47 | C48 | 110.3° | 109.5° |
| C45 | C47 | H61 | 109.3° | 109.4° |
| C45 | C47 | H62 | 109.3° | 109.4° |
| O12 | C46 | N10 | 120.1° | 119.1° |
| C48 | C47 | H61 | 109.3° | 109.5° |
| C48 | C47 | H62 | 109.3° | 109.6° |
| C47 | C48 | C49 | 119.7° | 120.0° |
| C47 | C48 | C50 | 120.7° | 120.0° |
| H61 | C47 | H62 | 109.5° | 109.5° |
| C49 | C48 | C50 | 119.5° | 120.0° |
| C48 | C49 | C51 | 120.6° | 120.0° |
| C48 | C49 | H63 | 119.7° | 120.0° |
| C48 | C50 | C52 | 120.0° | 120.0° |
| C48 | C50 | H64 | 120.0° | 120.0° |
| C51 | C49 | H63 | 119.7° | 120.0° |
| C49 | C51 | C53 | 119.7° | 120.0° |
| C49 | C51 | H65 | 120.2° | 120.0° |
| C52 | C50 | H64 | 120.0° | 120.0° |
| C50 | C52 | C53 | 120.1° | 120.0° |
| C50 | C52 | H66 | 120.0° | 120.0° |
| C53 | C51 | H65 | 120.1° | 120.0° |
| C51 | C53 | C52 | 120.0° | 120.0° |
| C51 | C53 | H67 | 120.0° | 120.0° |
| C53 | C52 | H66 | 119.9° | 119.9° |
| C52 | C53 | H67 | 120.0° | 120.0° |
| C54 | N10 | C55 | 122.6° | 119.2° |
| N10 | C54 | H68 | 109.5° | 109.5° |
| N10 | C54 | H69 | 109.5° | 109.4° |
| N10 | C54 | H70 | 109.5° | 109.5° |
| C54 | N10 | C46 | 119.8° | 122.3° |
| N10 | C55 | C56 | 117.6° | 109.0° |
| N10 | C55 | C57 | 108.5° | 111.0° |
| N10 | C55 | H71 | 107.4° | 109.1° |
| C55 | N10 | C46 | 117.5° | 118.5° |
| H68 | C54 | H69 | 109.4° | 109.4° |
| H68 | C54 | H70 | 109.4° | 109.4° |
| H69 | C54 | H70 | 109.5° | 109.5° |
| C56 | C55 | C57 | 109.6° | 109.2° |
| C56 | C55 | H71 | 106.4° | 109.3° |
| C55 | C56 | H72 | 109.5° | 109.5° |
| C55 | C56 | H73 | 109.5° | 109.5° |
| C55 | C56 | H74 | 109.5° | 109.5° |
| C57 | C55 | H71 | 106.8° | 109.3° |
| C55 | C57 | O13 | 120.3° | 120.3° |
| C55 | C57 | N11 | 117.7° | 119.1° |
| H72 | C56 | H73 | 109.5° | 109.4° |
| H72 | C56 | H74 | 109.4° | 109.5° |
| H73 | C56 | H74 | 109.5° | 109.4° |
| O13 | C57 | N11 | 121.9° | 120.6° |
| O14 | C58 | C60 | 116.9° | 120.0° |
| O14 | C58 | N12 | 120.6° | 120.0° |
| N11 | C60 | C58 | 108.5° | 109.5° |
| N11 | C60 | C61 | 109.2° | 110.4° |
| C60 | N11 | H78 | 120.1° | 119.5° |
| N11 | C60 | H79 | 109.6° | 109.7° |
| C60 | N11 | C57 | 119.7° | 122.0° |
| C60 | C58 | N12 | 122.6° | 120.0° |
| C58 | C60 | C61 | 112.4° | 109.1° |
| C58 | C60 | H79 | 108.8° | 109.1° |
| C58 | N12 | C62 | 120.0° | 120.0° |
| C58 | N12 | C59 | 117.9° | 120.0° |
| C62 | N12 | C59 | 122.1° | 120.0° |
| N12 | C62 | H82 | 109.5° | 109.4° |
| N12 | C62 | H83 | 109.5° | 109.5° |
| N12 | C62 | H84 | 109.5° | 109.5° |
| C60 | C61 | S2 | 107.9° | 109.7° |
| C61 | C60 | H79 | 108.3° | 109.0° |
| C60 | C61 | H80 | 109.9° | 109.6° |
| C60 | C61 | H81 | 109.9° | 109.1° |
| N12 | C59 | H75 | 109.5° | 109.5° |
| N12 | C59 | H76 | 109.5° | 109.5° |
| N12 | C59 | H77 | 109.5° | 109.4° |
| S2 | C61 | H80 | 109.9° | 109.7° |
| S2 | C61 | H81 | 109.9° | 109.3° |
| C61 | S2 | S1 | 104.3° | 102.9° |
| H75 | C59 | H76 | 109.5° | 109.5° |
| H75 | C59 | H77 | 109.4° | 109.5° |
| H76 | C59 | H77 | 109.5° | 109.4° |
| H78 | N11 | C57 | 120.1° | 118.6° |
| H80 | C61 | H81 | 109.5° | 109.4° |
| H82 | C62 | H83 | 109.5° | 109.4° |
| H82 | C62 | H84 | 109.5° | 109.4° |
| H83 | C62 | H84 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C31 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 123.8° | 120.9° |
| N1 | C1 | C2 | H2 | 117.3° | 119.0° |
| N1 | C1 | C3 | H2 | 120.9° | 120.8° |
| N1 | C1 | C2 | O1 | 153.7° | 97.6° |
| N1 | C1 | C3 | C4 | 84.2° | 65.0° |
| N1 | C1 | C3 | H3 | 155.8° | 175.0° |
| N1 | C1 | C3 | H4 | 35.9° | 55.0° |
| C1 | N1 | C31 | C30 | 179.2° | 168.9° |
| C1 | N1 | C31 | O6 | 0.6° | 11.7° |
| N1 | C1 | C2 | N3 | 25.3° | 82.3° |
| H1 | N1 | C1 | C2 | 111.3° | 134.1° |
| H1 | N1 | C1 | C3 | 11.4° | 105.4° |
| H1 | N1 | C1 | H2 | 131.7° | 15.4° |
| H1 | N1 | C31 | C30 | 0.8° | 11.4° |
| H1 | N1 | C31 | O6 | 179.4° | 168.0° |
| C2 | C1 | C3 | H2 | 119.2° | 119.9° |
| C1 | C2 | O1 | N3 | 179.0° | 179.9° |
| C2 | C1 | C3 | C4 | 156.0° | 175.7° |
| C2 | C1 | C3 | H3 | 35.9° | 55.7° |
| C2 | C1 | C3 | H4 | 83.9° | 64.3° |
| C1 | C2 | N3 | C6 | 177.7° | 174.5° |
| C1 | C2 | N3 | H9 | 2.3° | 5.6° |
| C2 | C1 | N1 | C31 | 68.7° | 46.3° |
| C3 | C1 | C2 | O1 | 82.5° | 23.3° |
| C1 | C3 | C4 | H3 | 120.1° | 120.0° |
| C1 | C3 | C4 | H4 | 120.1° | 120.0° |
| C1 | C3 | H3 | H4 | 119.8° | 120.0° |
| C1 | C3 | C4 | C5 | 168.3° | 180.0° |
| C1 | C3 | C4 | H5 | 47.5° | 60.0° |
| C1 | C3 | C4 | H6 | 70.9° | 60.0° |
| C3 | C1 | C2 | N3 | 98.4° | 156.8° |
| C3 | C1 | N1 | C31 | 168.6° | 74.3° |
| H2 | C1 | C2 | O1 | 36.4° | 143.5° |
| H2 | C1 | C3 | C4 | 36.8° | 55.8° |
| H2 | C1 | C3 | H3 | 83.3° | 64.2° |
| H2 | C1 | C3 | H4 | 156.8° | 175.9° |
| H2 | C1 | C2 | N3 | 142.6° | 36.7° |
| H2 | C1 | N1 | C31 | 48.2° | 164.9° |
| O1 | C2 | N3 | C6 | 1.3° | 5.3° |
| O1 | C2 | N3 | H9 | 178.7° | 174.5° |
| C4 | C3 | H3 | H4 | 119.8° | 120.0° |
| C3 | C4 | C5 | H5 | 120.8° | 119.9° |
| C3 | C4 | C5 | H6 | 120.8° | 119.9° |
| C3 | C4 | H5 | H6 | 117.6° | 119.9° |
| C3 | C4 | C5 | O2 | 170.2° | 0.0° |
| C3 | C4 | C5 | N2 | 9.9° | 180.0° |
| H3 | C3 | C4 | C5 | 71.7° | 60.0° |
| H3 | C3 | C4 | H5 | 167.5° | 180.0° |
| H3 | C3 | C4 | H6 | 49.1° | 60.0° |
| H4 | C3 | C4 | C5 | 48.2° | 59.9° |
| H4 | C3 | C4 | H5 | 72.6° | 60.0° |
| H4 | C3 | C4 | H6 | 169.0° | 180.0° |
| C5 | C4 | H5 | H6 | 117.5° | 120.1° |
| C4 | C5 | O2 | N2 | 179.9° | 180.0° |
| C4 | C5 | N2 | H7 | 179.9° | 0.1° |
| C4 | C5 | N2 | H8 | 0.1° | 180.0° |
| H5 | C4 | C5 | O2 | 69.0° | 120.0° |
| H5 | C4 | C5 | N2 | 110.9° | 60.1° |
| H6 | C4 | C5 | O2 | 49.4° | 119.9° |
| H6 | C4 | C5 | N2 | 130.7° | 60.0° |
| O2 | C5 | N2 | H7 | 0.0° | 180.0° |
| O2 | C5 | N2 | H8 | 180.0° | 0.1° |
| C5 | N2 | H7 | H8 | 180.0° | 179.9° |
| C6 | N3 | H9 | C2 | 180.0° | 179.9° |
| N3 | C6 | C7 | C10 | 114.3° | 121.8° |
| N3 | C6 | C7 | H10 | 122.8° | 119.7° |
| N3 | C6 | C10 | H10 | 115.4° | 118.6° |
| N3 | C6 | C7 | C8 | 46.0° | 55.8° |
| N3 | C6 | C7 | C9 | 167.6° | 175.8° |
| N3 | C6 | C7 | H11 | 73.1° | 64.2° |
| N3 | C6 | C10 | O3 | 80.7° | 81.0° |
| N3 | C6 | C10 | N4 | 97.2° | 99.0° |
| H9 | N3 | C6 | C7 | 71.0° | 123.1° |
| H9 | N3 | C6 | C10 | 52.0° | 114.8° |
| H9 | N3 | C6 | H10 | 166.9° | 3.6° |
| C7 | C6 | C10 | H10 | 122.6° | 118.6° |
| C6 | C7 | C8 | C9 | 121.9° | 120.0° |
| C6 | C7 | C8 | H11 | 119.1° | 120.0° |
| C6 | C7 | C9 | H11 | 119.3° | 120.0° |
| C6 | C7 | C8 | H12 | 180.0° | 60.0° |
| C6 | C7 | C8 | H13 | 60.0° | 180.0° |
| C6 | C7 | C8 | H14 | 60.0° | 60.0° |
| C6 | C7 | C9 | H15 | 180.0° | 174.7° |
| C6 | C7 | C9 | H16 | 60.0° | 54.7° |
| C6 | C7 | C9 | H17 | 60.0° | 65.3° |
| C7 | C6 | C10 | O3 | 41.4° | 41.7° |
| C7 | C6 | N3 | C2 | 108.9° | 56.8° |
| C7 | C6 | C10 | N4 | 140.7° | 138.3° |
| C10 | C6 | C7 | C8 | 160.3° | 177.6° |
| C10 | C6 | C7 | C9 | 78.1° | 62.4° |
| C10 | C6 | C7 | H11 | 41.2° | 57.6° |
| C6 | C10 | O3 | N4 | 177.8° | 180.0° |
| C6 | C10 | N4 | C12 | 177.6° | 176.4° |
| C6 | C10 | N4 | H31 | 2.3° | 3.4° |
| C10 | C6 | N3 | C2 | 128.0° | 65.3° |
| H10 | C6 | C7 | C8 | 76.8° | 63.9° |
| H10 | C6 | C7 | C9 | 44.8° | 56.1° |
| H10 | C6 | C7 | H11 | 164.1° | 176.1° |
| H10 | C6 | C10 | O3 | 164.0° | 160.3° |
| H10 | C6 | N3 | C2 | 13.1° | 176.3° |
| H10 | C6 | C10 | N4 | 18.1° | 19.7° |
| C8 | C7 | C9 | H11 | 119.0° | 120.0° |
| C7 | C8 | H12 | H13 | 120.0° | 119.9° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C7 | C9 | H15 | 58.2° | 54.7° |
| C8 | C7 | C9 | H16 | 61.8° | 65.3° |
| C8 | C7 | C9 | H17 | 178.2° | 174.7° |
| C9 | C7 | C8 | H12 | 58.1° | 59.9° |
| C9 | C7 | C8 | H13 | 178.1° | 60.0° |
| C9 | C7 | C8 | H14 | 61.9° | 180.0° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| C7 | C9 | H15 | H17 | 120.0° | 120.0° |
| C7 | C9 | H16 | H17 | 120.0° | 119.9° |
| H11 | C7 | C8 | H12 | 60.8° | 180.0° |
| H11 | C7 | C8 | H13 | 59.1° | 60.0° |
| H11 | C7 | C8 | H14 | 179.1° | 60.0° |
| H11 | C7 | C9 | H15 | 60.8° | 65.3° |
| H11 | C7 | C9 | H16 | 179.2° | 174.6° |
| H11 | C7 | C9 | H17 | 59.3° | 54.7° |
| H12 | C8 | H13 | H14 | 120.0° | 120.1° |
| H15 | C9 | H16 | H17 | 120.0° | 120.0° |
| O3 | C10 | N4 | C12 | 0.2° | 3.6° |
| O3 | C10 | N4 | H31 | 179.8° | 176.6° |
| S1 | C26 | C25 | H29 | 120.7° | 120.0° |
| S1 | C26 | C25 | H30 | 120.7° | 120.4° |
| S1 | C26 | C25 | C24 | 48.7° | 8.1° |
| S1 | C26 | C25 | C20 | 131.4° | 170.5° |
| S1 | C26 | H29 | H30 | 117.8° | 119.8° |
| C26 | S1 | S2 | C61 | 83.6° | 170.3° |
| C26 | C25 | C24 | C20 | 179.9° | 178.7° |
| C26 | C25 | C24 | C23 | 179.9° | 177.2° |
| C26 | C25 | C20 | C16 | 0.5° | 2.9° |
| C26 | C25 | C20 | C21 | 179.6° | 175.1° |
| C26 | C25 | C24 | H28 | 0.0° | 3.4° |
| C25 | C26 | H29 | H30 | 117.8° | 119.3° |
| C25 | C26 | S1 | S2 | 73.3° | 84.8° |
| C19 | C18 | C17 | H23 | 180.0° | 179.7° |
| C18 | C19 | C14 | H24 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C18 | C19 | C14 | C13 | 179.9° | 179.7° |
| C18 | C19 | C14 | C15 | 0.2° | 0.1° |
| C19 | C18 | C17 | H22 | 179.9° | 179.9° |
| C17 | C18 | C19 | C14 | 0.1° | 0.4° |
| C18 | C17 | C16 | H22 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.2° | 0.4° |
| C18 | C17 | C16 | C20 | 179.8° | 179.7° |
| C17 | C18 | C19 | H24 | 179.9° | 179.5° |
| C19 | C14 | C13 | C15 | 179.7° | 179.8° |
| C19 | C14 | C13 | C12 | 82.3° | 3.8° |
| C19 | C14 | C15 | C16 | 0.3° | 0.7° |
| C19 | C14 | C13 | H19 | 157.0° | 124.3° |
| C19 | C14 | C13 | H20 | 38.4° | 117.0° |
| C19 | C14 | C15 | H21 | 179.7° | 179.5° |
| C14 | C19 | C18 | H23 | 179.9° | 179.3° |
| C25 | C24 | C23 | H28 | 180.0° | 179.5° |
| C24 | C25 | C20 | C16 | 179.4° | 178.5° |
| C24 | C25 | C20 | C21 | 0.3° | 3.6° |
| C25 | C24 | C23 | C22 | 0.3° | 1.1° |
| C25 | C24 | C23 | H27 | 179.7° | 179.2° |
| C24 | C25 | C26 | H29 | 169.4° | 111.9° |
| C24 | C25 | C26 | H30 | 72.0° | 128.5° |
| C25 | C20 | C16 | C17 | 120.0° | 145.2° |
| C20 | C25 | C24 | C23 | 0.0° | 1.5° |
| C25 | C20 | C16 | C15 | 59.6° | 34.0° |
| C25 | C20 | C16 | C21 | 179.1° | 178.0° |
| C25 | C20 | C21 | C22 | 0.4° | 3.1° |
| C25 | C20 | C21 | H25 | 179.6° | 177.2° |
| C20 | C25 | C24 | H28 | 179.9° | 177.9° |
| C20 | C25 | C26 | H29 | 10.7° | 69.4° |
| C20 | C25 | C26 | H30 | 107.9° | 50.2° |
| C17 | C16 | C15 | C14 | 0.3° | 0.9° |
| C17 | C16 | C15 | C20 | 179.6° | 179.2° |
| C17 | C16 | C20 | C21 | 59.1° | 32.7° |
| C17 | C16 | C15 | H21 | 179.7° | 179.7° |
| C16 | C17 | C18 | H23 | 179.9° | 179.5° |
| C14 | C13 | C12 | H19 | 120.7° | 120.2° |
| C14 | C13 | C12 | H20 | 120.7° | 120.8° |
| C13 | C14 | C15 | C16 | 180.0° | 179.0° |
| C14 | C13 | C12 | N4 | 75.6° | 78.2° |
| C14 | C13 | C12 | C11 | 168.9° | 162.1° |
| C14 | C13 | C12 | H18 | 47.3° | 43.2° |
| C14 | C13 | H19 | H20 | 117.8° | 119.0° |
| C13 | C14 | C15 | H21 | 0.0° | 0.2° |
| C13 | C14 | C19 | H24 | 0.1° | 0.2° |
| C15 | C14 | C13 | C12 | 98.0° | 176.0° |
| C14 | C15 | C16 | H21 | 180.0° | 178.8° |
| C14 | C15 | C16 | C20 | 179.9° | 179.9° |
| C15 | C14 | C13 | H19 | 22.7° | 55.5° |
| C15 | C14 | C13 | H20 | 141.3° | 63.2° |
| C15 | C14 | C19 | H24 | 179.8° | 179.9° |
| C13 | C12 | C11 | O4 | 25.6° | 123.6° |
| C13 | C12 | N4 | C11 | 120.7° | 118.3° |
| C13 | C12 | N4 | H18 | 122.2° | 121.5° |
| C13 | C12 | C11 | H18 | 121.3° | 119.5° |
| C12 | C13 | H19 | H20 | 117.9° | 119.4° |
| C13 | C12 | N4 | H31 | 52.0° | 11.3° |
| C13 | C12 | N4 | C10 | 128.0° | 168.6° |
| C13 | C12 | C11 | N5 | 155.9° | 55.9° |
| C24 | C23 | C22 | H27 | 180.0° | 179.6° |
| C24 | C23 | C22 | C21 | 0.2° | 1.7° |
| C24 | C23 | C22 | H26 | 179.9° | 178.4° |
| C15 | C16 | C20 | C21 | 121.3° | 148.0° |
| C15 | C16 | C17 | H22 | 179.9° | 179.5° |
| C16 | C20 | C21 | C22 | 179.5° | 178.9° |
| C20 | C16 | C15 | H21 | 0.1° | 1.1° |
| C20 | C16 | C17 | H22 | 0.2° | 0.2° |
| C16 | C20 | C21 | H25 | 0.5° | 0.8° |
| C20 | C21 | C22 | C23 | 0.2° | 0.4° |
| C20 | C21 | C22 | H25 | 180.0° | 179.7° |
| C20 | C21 | C22 | H26 | 179.8° | 179.5° |
| O4 | C11 | C12 | N4 | 95.4° | 116.3° |
| O4 | C11 | C12 | N5 | 178.5° | 179.5° |
| O4 | C11 | C12 | H18 | 146.9° | 4.2° |
| O4 | C11 | N5 | C27 | 0.5° | 5.1° |
| O4 | C11 | N5 | H32 | 179.5° | 175.1° |
| C23 | C22 | C21 | H26 | 180.0° | 179.9° |
| C23 | C22 | C21 | H25 | 179.8° | 179.9° |
| C22 | C23 | C24 | H28 | 179.7° | 179.4° |
| N4 | C12 | C11 | H18 | 117.6° | 120.5° |
| N4 | C12 | C13 | H19 | 163.7° | 42.0° |
| N4 | C12 | C13 | H20 | 45.1° | 161.0° |
| C12 | N4 | H31 | C10 | 180.0° | 179.9° |
| N4 | C12 | C11 | N5 | 83.1° | 64.2° |
| C11 | C12 | C13 | H19 | 48.2° | 77.7° |
| C11 | C12 | C13 | H20 | 70.4° | 41.3° |
| C11 | C12 | N4 | H31 | 68.7° | 107.1° |
| C12 | C11 | N5 | C27 | 178.9° | 175.4° |
| C12 | C11 | N5 | H32 | 1.1° | 4.4° |
| C11 | C12 | N4 | C10 | 111.3° | 73.1° |
| C21 | C22 | C23 | H27 | 179.8° | 178.7° |
| H18 | C12 | C13 | H19 | 73.4° | 163.4° |
| H18 | C12 | C13 | H20 | 168.0° | 77.6° |
| H18 | C12 | N4 | H31 | 174.2° | 132.8° |
| H18 | C12 | N4 | C10 | 5.8° | 47.0° |
| H18 | C12 | C11 | N5 | 34.5° | 175.3° |
| H22 | C17 | C18 | H23 | 0.1° | 0.5° |
| H23 | C18 | C19 | H24 | 0.1° | 0.8° |
| H25 | C21 | C22 | H26 | 0.2° | 0.3° |
| H26 | C22 | C23 | H27 | 0.2° | 1.2° |
| H27 | C23 | C24 | H28 | 0.3° | 0.2° |
| H29 | C26 | S1 | S2 | 47.5° | 155.1° |
| H30 | C26 | S1 | S2 | 166.0° | 35.3° |
| C27 | N5 | H32 | C11 | 180.0° | 179.8° |
| N5 | C27 | C28 | C29 | 126.6° | 122.6° |
| N5 | C27 | C28 | H33 | 113.8° | 117.4° |
| N5 | C27 | C29 | H33 | 113.4° | 117.5° |
| N5 | C27 | C28 | O5 | 39.5° | 3.7° |
| N5 | C27 | C29 | C30 | 32.6° | 97.0° |
| N5 | C27 | C29 | H34 | 87.9° | 22.1° |
| N5 | C27 | C29 | H35 | 153.1° | 142.1° |
| N5 | C27 | C28 | N6 | 141.0° | 176.6° |
| H32 | N5 | C27 | C28 | 120.6° | 109.7° |
| H32 | N5 | C27 | C29 | 13.3° | 126.4° |
| H32 | N5 | C27 | H33 | 126.0° | 8.2° |
| C28 | C27 | C29 | H33 | 119.8° | 119.8° |
| C27 | C28 | O5 | N6 | 179.6° | 179.7° |
| C28 | C27 | C29 | C30 | 159.4° | 140.3° |
| C28 | C27 | C29 | H34 | 38.9° | 100.7° |
| C28 | C27 | C29 | H35 | 80.1° | 19.3° |
| C27 | C28 | N6 | C32 | 179.3° | 162.8° |
| C27 | C28 | N6 | C36 | 0.0° | 17.2° |
| C28 | C27 | N5 | C11 | 59.4° | 70.5° |
| C29 | C27 | C28 | O5 | 87.2° | 126.3° |
| C27 | C29 | C30 | H34 | 120.5° | 119.4° |
| C27 | C29 | C30 | H35 | 120.5° | 121.4° |
| C27 | C29 | H34 | H35 | 118.5° | 120.8° |
| C27 | C29 | C30 | C31 | 55.9° | 128.1° |
| C27 | C29 | C30 | H36 | 64.9° | 112.0° |
| C27 | C29 | C30 | H37 | 176.7° | 8.6° |
| C29 | C27 | N5 | C11 | 166.7° | 53.4° |
| C29 | C27 | C28 | N6 | 92.4° | 54.1° |
| H33 | C27 | C28 | O5 | 153.2° | 113.7° |
| H33 | C27 | C29 | C30 | 80.8° | 20.5° |
| H33 | C27 | C29 | H34 | 158.7° | 139.5° |
| H33 | C27 | C29 | H35 | 39.7° | 100.5° |
| H33 | C27 | N5 | C11 | 54.0° | 171.6° |
| H33 | C27 | C28 | N6 | 27.2° | 65.9° |
| O5 | C28 | N6 | C32 | 0.3° | 16.9° |
| O5 | C28 | N6 | C36 | 179.6° | 163.1° |
| C30 | C29 | H34 | H35 | 118.4° | 119.6° |
| C29 | C30 | C31 | H36 | 120.8° | 119.9° |
| C29 | C30 | C31 | H37 | 120.8° | 119.6° |
| C29 | C30 | H36 | H37 | 117.6° | 120.3° |
| C29 | C30 | C31 | O6 | 22.4° | 27.9° |
| C29 | C30 | C31 | N1 | 157.7° | 152.7° |
| H34 | C29 | C30 | C31 | 176.4° | 8.7° |
| H34 | C29 | C30 | H36 | 55.6° | 128.6° |
| H34 | C29 | C30 | H37 | 62.8° | 110.8° |
| H35 | C29 | C30 | C31 | 64.6° | 110.5° |
| H35 | C29 | C30 | H36 | 174.6° | 9.4° |
| H35 | C29 | C30 | H37 | 56.2° | 130.0° |
| C31 | C30 | H36 | H37 | 117.6° | 120.2° |
| C30 | C31 | O6 | N1 | 179.9° | 179.4° |
| H36 | C30 | C31 | O6 | 98.4° | 92.0° |
| H36 | C30 | C31 | N1 | 81.5° | 87.4° |
| H37 | C30 | C31 | O6 | 143.2° | 147.5° |
| H37 | C30 | C31 | N1 | 36.9° | 33.1° |
| C32 | N6 | C36 | C28 | 179.4° | 180.0° |
| N6 | C32 | C33 | C34 | 110.9° | 118.0° |
| N6 | C32 | C33 | H38 | 123.6° | 121.9° |
| N6 | C32 | C34 | H38 | 117.8° | 118.2° |
| N6 | C32 | C33 | O7 | 168.9° | 20.7° |
| N6 | C32 | C34 | C35 | 31.3° | 23.4° |
| N6 | C32 | C34 | H39 | 150.3° | 142.3° |
| N6 | C32 | C34 | H40 | 87.7° | 95.4° |
| C32 | N6 | C36 | C35 | 18.3° | 16.0° |
| C32 | N6 | C36 | H43 | 100.1° | 135.7° |
| C32 | N6 | C36 | H44 | 136.7° | 103.3° |
| N6 | C32 | C33 | N7 | 10.7° | 159.8° |
| C36 | N6 | C32 | C33 | 111.8° | 94.7° |
| C36 | N6 | C32 | C34 | 8.1° | 24.6° |
| C36 | N6 | C32 | H38 | 125.0° | 143.2° |
| N6 | C36 | C35 | C34 | 36.7° | 1.0° |
| N6 | C36 | C35 | H43 | 118.4° | 120.0° |
| N6 | C36 | C35 | H44 | 118.4° | 119.3° |
| N6 | C36 | C35 | H41 | 82.1° | 119.4° |
| N6 | C36 | C35 | H42 | 155.5° | 118.8° |
| N6 | C36 | H43 | H44 | 124.6° | 120.8° |
| C33 | C32 | C34 | H38 | 125.8° | 120.1° |
| C32 | C33 | O7 | N7 | 179.5° | 179.5° |
| C33 | C32 | C34 | C35 | 85.1° | 98.3° |
| C33 | C32 | C34 | H39 | 33.9° | 20.6° |
| C33 | C32 | C34 | H40 | 155.9° | 143.0° |
| C32 | C33 | N7 | C37 | 179.4° | 170.8° |
| C32 | C33 | N7 | H45 | 0.6° | 8.4° |
| C33 | C32 | N6 | C28 | 67.6° | 85.3° |
| C34 | C32 | C33 | O7 | 58.0° | 97.3° |
| C32 | C34 | C35 | H39 | 118.9° | 118.8° |
| C32 | C34 | C35 | H40 | 119.0° | 118.9° |
| C32 | C34 | H39 | H40 | 123.0° | 122.1° |
| C32 | C34 | C35 | C36 | 43.5° | 13.4° |
| C32 | C34 | C35 | H41 | 75.3° | 105.0° |
| C32 | C34 | C35 | H42 | 162.3° | 133.1° |
| C34 | C32 | N6 | C28 | 172.5° | 155.4° |
| C34 | C32 | C33 | N7 | 121.6° | 82.3° |
| H38 | C32 | C33 | O7 | 67.5° | 142.6° |
| H38 | C32 | C34 | C35 | 149.1° | 141.6° |
| H38 | C32 | C34 | H39 | 91.9° | 99.5° |
| H38 | C32 | C34 | H40 | 30.2° | 22.8° |
| H38 | C32 | N6 | C28 | 55.6° | 36.8° |
| H38 | C32 | C33 | N7 | 113.0° | 37.9° |
| O7 | C33 | N7 | C37 | 1.0° | 8.8° |
| O7 | C33 | N7 | H45 | 178.9° | 172.1° |
| C35 | C34 | H39 | H40 | 123.0° | 122.0° |
| C34 | C35 | C36 | H41 | 118.8° | 118.4° |
| C34 | C35 | C36 | H42 | 118.8° | 119.8° |
| C34 | C35 | H41 | H42 | 123.5° | 122.3° |
| C34 | C35 | C36 | H43 | 81.7° | 121.0° |
| C34 | C35 | C36 | H44 | 155.1° | 118.3° |
| H39 | C34 | C35 | C36 | 162.4° | 132.2° |
| H39 | C34 | C35 | H41 | 43.6° | 13.8° |
| H39 | C34 | C35 | H42 | 78.8° | 108.1° |
| H40 | C34 | C35 | C36 | 75.5° | 105.5° |
| H40 | C34 | C35 | H41 | 165.7° | 136.1° |
| H40 | C34 | C35 | H42 | 43.3° | 14.2° |
| C36 | C35 | H41 | H42 | 123.4° | 122.0° |
| C35 | C36 | H43 | H44 | 124.6° | 120.5° |
| C35 | C36 | N6 | C28 | 161.1° | 164.0° |
| H41 | C35 | C36 | H43 | 159.5° | 120.6° |
| H41 | C35 | C36 | H44 | 36.3° | 0.1° |
| H42 | C35 | C36 | H43 | 37.1° | 1.2° |
| H42 | C35 | C36 | H44 | 86.1° | 121.9° |
| H43 | C36 | N6 | C28 | 80.6° | 44.3° |
| H44 | C36 | N6 | C28 | 42.7° | 76.7° |
| C37 | N7 | H45 | C33 | 180.0° | 179.1° |
| N7 | C37 | C38 | C39 | 119.9° | 124.7° |
| N7 | C37 | C38 | H46 | 118.1° | 117.2° |
| N7 | C37 | C39 | H46 | 118.9° | 117.2° |
| N7 | C37 | C38 | O8 | 162.2° | 92.4° |
| N7 | C37 | C39 | O9 | 139.8° | 61.1° |
| N7 | C37 | C39 | C40 | 98.5° | 178.9° |
| N7 | C37 | C39 | H47 | 20.4° | 58.9° |
| N7 | C37 | C38 | N8 | 17.4° | 87.2° |
| H45 | N7 | C37 | C38 | 102.8° | 20.1° |
| H45 | N7 | C37 | C39 | 21.6° | 105.2° |
| H45 | N7 | C37 | H46 | 139.6° | 137.6° |
| C38 | C37 | C39 | H46 | 122.2° | 118.3° |
| C37 | C38 | O8 | N8 | 179.7° | 179.6° |
| C38 | C37 | C39 | O9 | 101.3° | 174.4° |
| C38 | C37 | C39 | C40 | 20.3° | 54.4° |
| C38 | C37 | C39 | H47 | 139.2° | 65.6° |
| C37 | C38 | N8 | C41 | 179.5° | 13.1° |
| C37 | C38 | N8 | H52 | 0.5° | 166.7° |
| C38 | C37 | N7 | C33 | 77.2° | 159.0° |
| C39 | C37 | C38 | O8 | 77.9° | 142.9° |
| C37 | C39 | O9 | C40 | 124.4° | 120.0° |
| C37 | C39 | O9 | H47 | 118.5° | 120.0° |
| C37 | C39 | C40 | H47 | 118.8° | 119.9° |
| C37 | C39 | O9 | H48 | 180.0° | 180.0° |
| C37 | C39 | C40 | H49 | 180.0° | 179.9° |
| C37 | C39 | C40 | H50 | 60.0° | 60.0° |
| C37 | C39 | C40 | H51 | 60.0° | 60.0° |
| C39 | C37 | N7 | C33 | 158.4° | 75.7° |
| C39 | C37 | C38 | N8 | 102.5° | 37.5° |
| H46 | C37 | C38 | O8 | 44.1° | 24.8° |
| H46 | C37 | C39 | O9 | 20.9° | 56.1° |
| H46 | C37 | C39 | C40 | 142.6° | 63.9° |
| H46 | C37 | C39 | H47 | 98.5° | 176.1° |
| H46 | C37 | N7 | C33 | 40.3° | 41.5° |
| H46 | C37 | C38 | N8 | 135.6° | 155.6° |
| O8 | C38 | N8 | C41 | 0.2° | 166.4° |
| O8 | C38 | N8 | H52 | 179.8° | 13.7° |
| O9 | C39 | C40 | H47 | 118.0° | 120.0° |
| O9 | C39 | C40 | H49 | 56.8° | 60.0° |
| O9 | C39 | C40 | H50 | 176.8° | 180.0° |
| O9 | C39 | C40 | H51 | 63.2° | 60.1° |
| C40 | C39 | O9 | H48 | 55.5° | 60.0° |
| C39 | C40 | H49 | H50 | 120.0° | 120.0° |
| C39 | C40 | H49 | H51 | 120.0° | 120.1° |
| C39 | C40 | H50 | H51 | 120.0° | 120.0° |
| H47 | C39 | O9 | H48 | 61.5° | 60.0° |
| H47 | C39 | C40 | H49 | 61.2° | 60.0° |
| H47 | C39 | C40 | H50 | 58.8° | 60.0° |
| H47 | C39 | C40 | H51 | 178.8° | 179.9° |
| H49 | C40 | H50 | H51 | 120.0° | 120.0° |
| C41 | N8 | H52 | C38 | 180.0° | 179.9° |
| N8 | C41 | C42 | C43 | 117.5° | 120.2° |
| N8 | C41 | C42 | H53 | 120.0° | 121.4° |
| N8 | C41 | C43 | H53 | 119.9° | 123.1° |
| N8 | C41 | C42 | O10 | 42.6° | 37.1° |
| N8 | C41 | C43 | O11 | 50.0° | 174.4° |
| N8 | C41 | C43 | C44 | 168.9° | 54.4° |
| N8 | C41 | C43 | H54 | 71.1° | 65.6° |
| N8 | C41 | C42 | N9 | 137.2° | 142.7° |
| H52 | N8 | C41 | C42 | 79.7° | 4.0° |
| H52 | N8 | C41 | C43 | 41.7° | 114.8° |
| H52 | N8 | C41 | H53 | 160.8° | 123.1° |
| C42 | C41 | C43 | H53 | 122.7° | 117.3° |
| C41 | C42 | O10 | N9 | 179.8° | 179.8° |
| C42 | C41 | C43 | O11 | 167.3° | 54.7° |
| C42 | C41 | C43 | C44 | 73.8° | 65.2° |
| C42 | C41 | C43 | H54 | 46.3° | 174.8° |
| C41 | C42 | N9 | C45 | 179.4° | 170.4° |
| C41 | C42 | N9 | H59 | 0.6° | 9.7° |
| C42 | C41 | N8 | C38 | 100.4° | 175.8° |
| C43 | C41 | C42 | O10 | 74.9° | 83.1° |
| C41 | C43 | O11 | C44 | 121.5° | 120.0° |
| C41 | C43 | O11 | H54 | 120.2° | 120.0° |
| C41 | C43 | C44 | H54 | 120.1° | 120.0° |
| C41 | C43 | O11 | H55 | 180.0° | 60.0° |
| C41 | C43 | C44 | H56 | 180.0° | 65.8° |
| C41 | C43 | C44 | H57 | 60.0° | 174.2° |
| C41 | C43 | C44 | H58 | 60.0° | 54.2° |
| C43 | C41 | N8 | C38 | 138.2° | 65.3° |
| C43 | C41 | C42 | N9 | 105.3° | 97.2° |
| H53 | C41 | C42 | O10 | 162.6° | 158.5° |
| H53 | C41 | C43 | O11 | 70.0° | 62.5° |
| H53 | C41 | C43 | C44 | 49.0° | 177.5° |
| H53 | C41 | C43 | H54 | 169.0° | 57.5° |
| H53 | C41 | N8 | C38 | 19.2° | 56.7° |
| H53 | C41 | C42 | N9 | 17.2° | 21.3° |
| O10 | C42 | N9 | C45 | 0.4° | 9.9° |
| O10 | C42 | N9 | H59 | 179.6° | 170.0° |
| O11 | C43 | C44 | H54 | 119.3° | 120.0° |
| O11 | C43 | C44 | H56 | 59.4° | 54.2° |
| O11 | C43 | C44 | H57 | 179.4° | 65.8° |
| O11 | C43 | C44 | H58 | 60.6° | 174.2° |
| C44 | C43 | O11 | H55 | 58.5° | 180.0° |
| C43 | C44 | H56 | H57 | 120.0° | 120.0° |
| C43 | C44 | H56 | H58 | 120.0° | 120.0° |
| C43 | C44 | H57 | H58 | 119.9° | 120.0° |
| H54 | C43 | O11 | H55 | 59.9° | 60.0° |
| H54 | C43 | C44 | H56 | 59.9° | 174.2° |
| H54 | C43 | C44 | H57 | 60.1° | 54.2° |
| H54 | C43 | C44 | H58 | 179.9° | 65.8° |
| H56 | C44 | H57 | H58 | 120.0° | 120.0° |
| C45 | N9 | H59 | C42 | 180.0° | 179.9° |
| N9 | C45 | C46 | C47 | 117.5° | 118.1° |
| N9 | C45 | C46 | H60 | 122.0° | 119.7° |
| N9 | C45 | C47 | H60 | 119.7° | 120.0° |
| N9 | C45 | C46 | O12 | 49.2° | 17.2° |
| N9 | C45 | C47 | C48 | 165.5° | 65.0° |
| N9 | C45 | C47 | H61 | 45.3° | 55.0° |
| N9 | C45 | C47 | H62 | 74.4° | 174.9° |
| N9 | C45 | C46 | N10 | 131.5° | 161.8° |
| H59 | N9 | C45 | C46 | 88.9° | 70.9° |
| H59 | N9 | C45 | C47 | 30.7° | 48.0° |
| H59 | N9 | C45 | H60 | 149.5° | 168.5° |
| C46 | C45 | C47 | H60 | 120.8° | 122.4° |
| C45 | C46 | O12 | N10 | 179.3° | 179.0° |
| C46 | C45 | C47 | C48 | 75.0° | 177.5° |
| C46 | C45 | C47 | H61 | 164.9° | 62.6° |
| C46 | C45 | C47 | H62 | 45.1° | 57.4° |
| C45 | C46 | N10 | C54 | 179.9° | 0.8° |
| C45 | C46 | N10 | C55 | 0.9° | 178.1° |
| C46 | C45 | N9 | C42 | 91.1° | 109.2° |
| C47 | C45 | C46 | O12 | 68.3° | 100.9° |
| C45 | C47 | C48 | H61 | 120.1° | 119.9° |
| C45 | C47 | C48 | H62 | 120.1° | 120.0° |
| C45 | C47 | H61 | H62 | 119.6° | 119.9° |
| C45 | C47 | C48 | C49 | 101.1° | 90.0° |
| C45 | C47 | C48 | C50 | 79.4° | 90.3° |
| C47 | C45 | N9 | C42 | 149.3° | 131.9° |
| C47 | C45 | C46 | N10 | 111.0° | 80.1° |
| H60 | C45 | C46 | O12 | 171.2° | 136.9° |
| H60 | C45 | C47 | C48 | 45.8° | 55.0° |
| H60 | C45 | C47 | H61 | 74.3° | 175.0° |
| H60 | C45 | C47 | H62 | 165.9° | 65.1° |
| H60 | C45 | N9 | C42 | 30.5° | 11.4° |
| H60 | C45 | C46 | N10 | 9.5° | 42.1° |
| O12 | C46 | N10 | C54 | 0.7° | 179.7° |
| O12 | C46 | N10 | C55 | 179.9° | 0.8° |
| C48 | C47 | H61 | H62 | 119.6° | 120.1° |
| C47 | C48 | C49 | C50 | 179.5° | 179.7° |
| C47 | C48 | C49 | C51 | 179.7° | 180.0° |
| C47 | C48 | C49 | H63 | 0.3° | 0.0° |
| C47 | C48 | C50 | C52 | 179.8° | 180.0° |
| C47 | C48 | C50 | H64 | 0.2° | 0.1° |
| H61 | C47 | C48 | C49 | 138.8° | 29.9° |
| H61 | C47 | C48 | C50 | 40.7° | 149.8° |
| H62 | C47 | C48 | C49 | 19.0° | 150.0° |
| H62 | C47 | C48 | C50 | 160.5° | 29.7° |
| C48 | C49 | C51 | H63 | 180.0° | 180.0° |
| C49 | C48 | C50 | C52 | 0.2° | 0.2° |
| C49 | C48 | C50 | H64 | 179.8° | 179.7° |
| C48 | C49 | C51 | C53 | 0.1° | 0.1° |
| C48 | C49 | C51 | H65 | 179.9° | 180.0° |
| C50 | C48 | C49 | C51 | 0.2° | 0.3° |
| C50 | C48 | C49 | H63 | 179.8° | 179.8° |
| C48 | C50 | C52 | H64 | 180.0° | 179.9° |
| C48 | C50 | C52 | C53 | 0.2° | 0.0° |
| C48 | C50 | C52 | H66 | 179.8° | 180.0° |
| C49 | C51 | C53 | H65 | 180.0° | 180.0° |
| C49 | C51 | C53 | C52 | 0.0° | 0.2° |
| C49 | C51 | C53 | H67 | 180.0° | 180.0° |
| H63 | C49 | C51 | C53 | 179.9° | 180.0° |
| H63 | C49 | C51 | H65 | 0.1° | 0.0° |
| C50 | C52 | C53 | C51 | 0.0° | 0.2° |
| C50 | C52 | C53 | H66 | 180.0° | 180.0° |
| C50 | C52 | C53 | H67 | 180.0° | 179.9° |
| H64 | C50 | C52 | C53 | 179.8° | 179.9° |
| H64 | C50 | C52 | H66 | 0.2° | 0.0° |
| C51 | C53 | C52 | H67 | 180.0° | 179.9° |
| C51 | C53 | C52 | H66 | 180.0° | 179.8° |
| H65 | C51 | C53 | C52 | 180.0° | 179.8° |
| H65 | C51 | C53 | H67 | 0.0° | 0.1° |
| H66 | C52 | C53 | H67 | 0.0° | 0.1° |
| C54 | N10 | C55 | C46 | 179.2° | 178.9° |
| N10 | C54 | H68 | H69 | 120.0° | 120.0° |
| N10 | C54 | H68 | H70 | 120.0° | 120.0° |
| N10 | C54 | H69 | H70 | 120.0° | 120.0° |
| C54 | N10 | C55 | C56 | 59.4° | 12.3° |
| C54 | N10 | C55 | C57 | 65.7° | 132.5° |
| C54 | N10 | C55 | H71 | 179.2° | 106.9° |
| C55 | N10 | C54 | H68 | 180.0° | 178.9° |
| C55 | N10 | C54 | H69 | 60.0° | 61.1° |
| C55 | N10 | C54 | H70 | 60.0° | 58.9° |
| N10 | C55 | C56 | C57 | 124.5° | 121.3° |
| N10 | C55 | C56 | H71 | 120.3° | 119.1° |
| N10 | C55 | C57 | H71 | 115.5° | 120.4° |
| N10 | C55 | C56 | H72 | 180.0° | 60.0° |
| N10 | C55 | C56 | H73 | 60.0° | 180.0° |
| N10 | C55 | C56 | H74 | 60.0° | 60.1° |
| N10 | C55 | C57 | O13 | 144.2° | 27.2° |
| N10 | C55 | C57 | N11 | 35.9° | 152.7° |
| H68 | C54 | H69 | H70 | 120.0° | 120.0° |
| H68 | C54 | N10 | C46 | 0.8° | 0.0° |
| H69 | C54 | N10 | C46 | 119.1° | 120.0° |
| H70 | C54 | N10 | C46 | 120.8° | 120.0° |
| C56 | C55 | C57 | H71 | 114.9° | 119.6° |
| C55 | C56 | H72 | H73 | 120.0° | 120.0° |
| C55 | C56 | H72 | H74 | 120.0° | 120.1° |
| C55 | C56 | H73 | H74 | 120.0° | 120.0° |
| C56 | C55 | C57 | O13 | 14.6° | 92.9° |
| C56 | C55 | N10 | C46 | 121.4° | 168.8° |
| C56 | C55 | C57 | N11 | 165.5° | 87.2° |
| C57 | C55 | C56 | H72 | 55.4° | 61.4° |
| C57 | C55 | C56 | H73 | 175.5° | 58.6° |
| C57 | C55 | C56 | H74 | 64.5° | 178.6° |
| C55 | C57 | O13 | N11 | 179.9° | 179.9° |
| C55 | C57 | N11 | C60 | 180.0° | 177.0° |
| C55 | C57 | N11 | H78 | 0.0° | 2.7° |
| C57 | C55 | N10 | C46 | 113.5° | 48.5° |
| H71 | C55 | C56 | H72 | 59.7° | 179.1° |
| H71 | C55 | C56 | H73 | 60.3° | 60.9° |
| H71 | C55 | C56 | H74 | 179.7° | 59.0° |
| H71 | C55 | C57 | O13 | 100.3° | 147.6° |
| H71 | C55 | N10 | C46 | 1.6° | 72.0° |
| H71 | C55 | C57 | N11 | 79.6° | 32.4° |
| H72 | C56 | H73 | H74 | 120.0° | 120.0° |
| O13 | C57 | N11 | C60 | 0.1° | 3.0° |
| O13 | C57 | N11 | H78 | 179.9° | 177.4° |
| O14 | C58 | C60 | N11 | 1.1° | 20.0° |
| O14 | C58 | C60 | N12 | 179.8° | 180.0° |
| O14 | C58 | N12 | C62 | 0.1° | 180.0° |
| O14 | C58 | C60 | C61 | 121.9° | 100.9° |
| O14 | C58 | N12 | C59 | 180.0° | 0.0° |
| O14 | C58 | C60 | H79 | 118.1° | 140.1° |
| N11 | C60 | C58 | C61 | 120.8° | 120.9° |
| N11 | C60 | C58 | H79 | 119.2° | 120.1° |
| N11 | C60 | C58 | N12 | 178.8° | 160.0° |
| N11 | C60 | C61 | H79 | 119.3° | 120.6° |
| N11 | C60 | C61 | S2 | 30.2° | 126.7° |
| C60 | N11 | H78 | C57 | 180.0° | 179.7° |
| N11 | C60 | C61 | H80 | 89.5° | 6.2° |
| N11 | C60 | C61 | H81 | 149.9° | 113.6° |
| C60 | C58 | N12 | C62 | 179.9° | 0.0° |
| C58 | C60 | C61 | H79 | 120.3° | 119.0° |
| C60 | C58 | N12 | C59 | 0.2° | 180.0° |
| C58 | C60 | C61 | S2 | 150.6° | 112.9° |
| C58 | C60 | N11 | H78 | 115.9° | 101.7° |
| C58 | C60 | C61 | H80 | 30.9° | 126.6° |
| C58 | C60 | C61 | H81 | 89.6° | 6.8° |
| C58 | C60 | N11 | C57 | 64.1° | 78.7° |
| C58 | N12 | C62 | C59 | 179.8° | 180.0° |
| N12 | C58 | C60 | C61 | 57.9° | 79.1° |
| C58 | N12 | C59 | H75 | 180.0° | 90.0° |
| C58 | N12 | C59 | H76 | 60.0° | 150.0° |
| C58 | N12 | C59 | H77 | 60.0° | 30.0° |
| N12 | C58 | C60 | H79 | 62.1° | 39.9° |
| C58 | N12 | C62 | H82 | 180.0° | 0.0° |
| C58 | N12 | C62 | H83 | 60.0° | 120.0° |
| C58 | N12 | C62 | H84 | 60.0° | 120.0° |
| C62 | N12 | C59 | H75 | 0.2° | 90.0° |
| C62 | N12 | C59 | H76 | 119.8° | 30.1° |
| C62 | N12 | C59 | H77 | 120.2° | 150.0° |
| N12 | C62 | H82 | H83 | 120.0° | 120.0° |
| N12 | C62 | H82 | H84 | 120.0° | 120.0° |
| N12 | C62 | H83 | H84 | 120.0° | 120.1° |
| C60 | C61 | S2 | H80 | 119.7° | 120.4° |
| C60 | C61 | S2 | H81 | 119.7° | 119.6° |
| C61 | C60 | N11 | H78 | 6.9° | 18.4° |
| C60 | C61 | H80 | H81 | 120.7° | 119.6° |
| C60 | C61 | S2 | S1 | 66.2° | 142.7° |
| C61 | C60 | N11 | C57 | 173.1° | 161.2° |
| N12 | C59 | H75 | H76 | 120.0° | 120.0° |
| N12 | C59 | H75 | H77 | 120.0° | 120.0° |
| N12 | C59 | H76 | H77 | 120.0° | 120.0° |
| C59 | N12 | C62 | H82 | 0.2° | 180.0° |
| C59 | N12 | C62 | H83 | 120.2° | 60.1° |
| C59 | N12 | C62 | H84 | 119.8° | 60.0° |
| S2 | C61 | C60 | H79 | 89.1° | 6.1° |
| S2 | C61 | H80 | H81 | 120.7° | 119.9° |
| H75 | C59 | H76 | H77 | 120.0° | 120.0° |
| H78 | N11 | C60 | H79 | 125.5° | 138.6° |
| H79 | C60 | C61 | H80 | 151.2° | 114.4° |
| H79 | C60 | C61 | H81 | 30.6° | 125.8° |
| H79 | C60 | N11 | C57 | 54.6° | 41.0° |
| H80 | C61 | S2 | S1 | 174.1° | 22.3° |
| H81 | C61 | S2 | S1 | 53.5° | 97.7° |
| H82 | C62 | H83 | H84 | 120.0° | 120.0° |
