PRD_002419
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O3 | sing | 1.43Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| O3 | C15 | sing | 1.43Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C15 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | N2 | sing | 1.46Å | 1.48Å | |
| C14 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | C3 | sing | 1.46Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C4 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.60Å | |
| C2 | O2 | sing | 1.43Å | 1.40Å | |
| C1 | N1 | sing | 1.48Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| O4 | C21 | sing | 1.43Å | 1.41Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| O5 | C23 | doub | 1.21Å | 1.24Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C23 | C18 | sing | 1.51Å | 1.55Å | |
| C18 | N3 | sing | 1.48Å | 1.50Å | |
| C17 | N3 | sing | 1.47Å | 1.49Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| O4 | H28 | sing | 0.97Å | 0.95Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| N4 | C24 | sing | 1.48Å | 1.47Å | |
| N4 | H32 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | O6 | doub | 1.21Å | 1.26Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C27 | sing | 1.48Å | 1.42Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.48Å | |
| C27 | C29 | sing | 1.53Å | 1.61Å | |
| C36 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C29 | sing | 1.51Å | 1.49Å | |
| C28 | O8 | doub | 1.21Å | 1.25Å | |
| C29 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | C30 | sing | 1.43Å | 1.43Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.08Å | 1.08Å | |
| C33 | H44 | sing | 1.08Å | 1.08Å | |
| C34 | H45 | sing | 1.08Å | 1.08Å | |
| C35 | H46 | sing | 1.08Å | 1.08Å | |
| C36 | H47 | sing | 1.08Å | 1.08Å | |
| N6 | C37 | sing | 1.48Å | 1.41Å | |
| N6 | H48 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.54Å | |
| C37 | C39 | sing | 1.53Å | 1.51Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C38 | O9 | doub | 1.21Å | 1.24Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | C41 | sing | 1.53Å | 1.52Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| C40 | H51 | sing | 1.09Å | 1.10Å | |
| C40 | H52 | sing | 1.09Å | 1.10Å | |
| C40 | H53 | sing | 1.09Å | 1.10Å | |
| C41 | H54 | sing | 1.09Å | 1.10Å | |
| C41 | H55 | sing | 1.09Å | 1.10Å | |
| C41 | H56 | sing | 1.09Å | 1.10Å | |
| N7 | C42 | sing | 1.47Å | 1.47Å | |
| N7 | C43 | sing | 1.48Å | 1.49Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C42 | H58 | sing | 1.09Å | 1.10Å | |
| C42 | H59 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C48 | sing | 1.51Å | 1.49Å | |
| C43 | H60 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | H61 | sing | 1.09Å | 1.10Å | |
| C44 | H62 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C45 | C47 | sing | 1.53Å | 1.55Å | |
| C45 | H63 | sing | 1.09Å | 1.10Å | |
| C46 | H64 | sing | 1.09Å | 1.10Å | |
| C46 | H65 | sing | 1.09Å | 1.10Å | |
| C46 | H66 | sing | 1.09Å | 1.10Å | |
| C47 | H67 | sing | 1.09Å | 1.10Å | |
| C47 | H68 | sing | 1.09Å | 1.10Å | |
| C47 | H69 | sing | 1.09Å | 1.10Å | |
| C48 | O10 | doub | 1.21Å | 1.26Å | |
| O11 | C49 | doub | 1.21Å | 1.26Å | |
| C56 | C54 | sing | 1.51Å | 1.49Å | |
| C49 | C50 | sing | 1.51Å | 1.51Å | |
| C55 | C54 | sing | 1.51Å | 1.53Å | |
| C54 | C53 | doub | 1.31Å | 1.35Å | |
| C53 | C51 | sing | 1.51Å | 1.54Å | |
| C50 | C51 | sing | 1.53Å | 1.54Å | |
| C50 | N8 | sing | 1.48Å | 1.43Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | H70 | sing | 1.09Å | 1.10Å | |
| C51 | H71 | sing | 1.09Å | 1.10Å | |
| C52 | H72 | sing | 1.09Å | 1.10Å | |
| C52 | H73 | sing | 1.09Å | 1.10Å | |
| C52 | H74 | sing | 1.09Å | 1.10Å | |
| C53 | H75 | sing | 1.08Å | 1.08Å | |
| C55 | H76 | sing | 1.09Å | 1.10Å | |
| C55 | H77 | sing | 1.09Å | 1.10Å | |
| C55 | H78 | sing | 1.09Å | 1.10Å | |
| C56 | H79 | sing | 1.09Å | 1.10Å | |
| C56 | H80 | sing | 1.09Å | 1.10Å | |
| C56 | H81 | sing | 1.09Å | 1.10Å | |
| N8 | H82 | sing | 0.97Å | 1.00Å | |
| C4 | N3 | sing | 1.36Å | 1.38Å | |
| N1 | C49 | sing | 1.36Å | 1.34Å | |
| C23 | N4 | sing | 1.37Å | 1.35Å | |
| C25 | N5 | sing | 1.36Å | 1.36Å | |
| C28 | N6 | sing | 1.37Å | 1.34Å | |
| C38 | N7 | sing | 1.36Å | 1.37Å | |
| C48 | N8 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | C15 | 58.2° | 57.6° |
| C16 | O3 | C15 | 63.7° | 64.7° |
| O3 | C16 | H17 | 120.3° | 117.8° |
| O3 | C16 | H18 | 120.3° | 117.7° |
| C16 | C15 | O3 | 58.1° | 57.7° |
| C16 | C15 | C6 | 118.3° | 117.8° |
| C16 | C15 | H16 | 116.4° | 117.8° |
| C15 | C16 | H17 | 120.3° | 117.8° |
| C15 | C16 | H18 | 120.3° | 117.8° |
| O3 | C15 | C6 | 116.9° | 117.8° |
| O3 | C15 | H16 | 118.0° | 117.8° |
| C7 | C6 | C15 | 108.6° | 109.5° |
| C7 | C6 | C8 | 109.7° | 109.4° |
| C7 | C6 | N2 | 110.4° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.4° |
| C15 | C6 | C8 | 110.3° | 109.5° |
| C15 | C6 | N2 | 108.8° | 109.5° |
| C6 | C15 | H16 | 116.5° | 115.7° |
| C8 | C6 | N2 | 109.1° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C6 | N2 | C9 | 128.1° | 125.1° |
| C6 | N2 | C5 | 124.3° | 125.1° |
| C9 | C14 | C13 | 120.7° | 119.8° |
| C14 | C9 | N2 | 132.2° | 133.5° |
| C14 | C9 | C10 | 120.4° | 119.3° |
| C9 | C14 | H14 | 119.6° | 120.1° |
| C14 | C13 | C12 | 119.1° | 120.7° |
| C14 | C13 | H13 | 120.5° | 119.7° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C9 | N2 | C5 | 107.6° | 109.9° |
| N2 | C9 | C10 | 107.4° | 107.2° |
| N2 | C5 | C3 | 110.6° | 109.9° |
| N2 | C5 | H4 | 124.7° | 125.0° |
| C9 | C10 | C3 | 108.0° | 106.0° |
| C9 | C10 | C11 | 117.9° | 119.9° |
| C13 | C12 | C11 | 120.7° | 120.5° |
| C13 | C12 | H12 | 119.7° | 119.7° |
| C12 | C13 | H13 | 120.4° | 119.6° |
| C5 | C3 | C10 | 106.4° | 107.0° |
| C5 | C3 | C2 | 124.2° | 126.5° |
| C3 | C5 | H4 | 124.7° | 125.0° |
| C3 | C10 | C11 | 134.0° | 134.0° |
| C10 | C3 | C2 | 129.4° | 126.5° |
| C10 | C11 | C12 | 121.2° | 119.8° |
| C10 | C11 | H11 | 119.4° | 120.1° |
| C12 | C11 | H11 | 119.4° | 120.1° |
| C11 | C12 | H12 | 119.7° | 119.8° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C3 | C2 | O2 | 112.3° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| O1 | C4 | C1 | 115.9° | 120.6° |
| O1 | C4 | N3 | 119.5° | 120.5° |
| C4 | C1 | C2 | 109.1° | 109.6° |
| C4 | C1 | N1 | 110.9° | 109.1° |
| C4 | C1 | H1 | 108.0° | 109.6° |
| C1 | C4 | N3 | 124.5° | 118.9° |
| C1 | C2 | O2 | 106.4° | 109.5° |
| C2 | C1 | N1 | 111.9° | 109.5° |
| C2 | C1 | H1 | 107.2° | 109.6° |
| C1 | C2 | H2 | 107.9° | 109.4° |
| O2 | C2 | H2 | 110.5° | 109.5° |
| C2 | O2 | H15 | 109.5° | 114.0° |
| N1 | C1 | H1 | 109.6° | 109.5° |
| C1 | N1 | H3 | 117.3° | 121.8° |
| C1 | N1 | C49 | 125.3° | 116.5° |
| H3 | N1 | C49 | 117.4° | 121.8° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 115.8° |
| O4 | C21 | C20 | 106.5° | 109.5° |
| O4 | C21 | H26 | 110.2° | 109.4° |
| O4 | C21 | H27 | 110.2° | 109.5° |
| C21 | O4 | H28 | 109.5° | 114.0° |
| C21 | C20 | C19 | 110.6° | 109.5° |
| C21 | C20 | C22 | 113.4° | 109.5° |
| C21 | C20 | H25 | 106.4° | 109.5° |
| C20 | C21 | H26 | 110.2° | 109.5° |
| C20 | C21 | H27 | 110.2° | 109.5° |
| C19 | C20 | C22 | 113.0° | 109.5° |
| C20 | C19 | C18 | 115.1° | 109.5° |
| C20 | C19 | H23 | 108.0° | 109.5° |
| C20 | C19 | H24 | 108.1° | 109.5° |
| C19 | C20 | H25 | 106.4° | 109.5° |
| C22 | C20 | H25 | 106.5° | 109.4° |
| C20 | C22 | H29 | 109.5° | 109.5° |
| C20 | C22 | H30 | 109.5° | 109.4° |
| C20 | C22 | H31 | 109.5° | 109.5° |
| O5 | C23 | C18 | 120.0° | 120.6° |
| O5 | C23 | N4 | 116.4° | 120.6° |
| C19 | C18 | C23 | 113.1° | 109.7° |
| C19 | C18 | N3 | 116.7° | 109.6° |
| C19 | C18 | H22 | 107.4° | 109.6° |
| C18 | C19 | H23 | 108.1° | 109.5° |
| C18 | C19 | H24 | 108.0° | 109.4° |
| C23 | C18 | N3 | 104.2° | 108.9° |
| C23 | C18 | H22 | 107.1° | 109.5° |
| C18 | C23 | N4 | 123.6° | 118.7° |
| C18 | N3 | C17 | 118.4° | 121.8° |
| N3 | C18 | H22 | 107.8° | 109.6° |
| C18 | N3 | C4 | 124.5° | 116.3° |
| N3 | C17 | H19 | 109.5° | 109.5° |
| N3 | C17 | H20 | 109.5° | 109.4° |
| N3 | C17 | H21 | 109.5° | 109.4° |
| C17 | N3 | C4 | 117.0° | 121.8° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.4° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H29 | C22 | H31 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.4° | 109.5° |
| C24 | N4 | H32 | 119.8° | 122.4° |
| N4 | C24 | C25 | 109.7° | 108.5° |
| N4 | C24 | C26 | 109.4° | 109.6° |
| N4 | C24 | H33 | 110.8° | 109.6° |
| C24 | N4 | C23 | 120.4° | 115.2° |
| H32 | N4 | C23 | 119.8° | 122.4° |
| C25 | C24 | C26 | 106.9° | 109.7° |
| C25 | C24 | H33 | 110.1° | 109.6° |
| C24 | C25 | O6 | 114.5° | 120.5° |
| C24 | C25 | N5 | 127.7° | 118.9° |
| C26 | C24 | H33 | 109.9° | 109.8° |
| C24 | C26 | H34 | 109.5° | 109.5° |
| C24 | C26 | H35 | 109.4° | 109.4° |
| C24 | C26 | H36 | 109.5° | 109.5° |
| O6 | C25 | N5 | 117.8° | 120.6° |
| H34 | C26 | H35 | 109.5° | 109.5° |
| H34 | C26 | H36 | 109.5° | 109.5° |
| H35 | C26 | H36 | 109.4° | 109.5° |
| C33 | C34 | C35 | 120.1° | 120.0° |
| C34 | C33 | C32 | 120.3° | 120.0° |
| C34 | C33 | H44 | 119.8° | 120.0° |
| C33 | C34 | H45 | 119.9° | 120.0° |
| C34 | C35 | C36 | 119.7° | 120.0° |
| C35 | C34 | H45 | 119.9° | 120.0° |
| C34 | C35 | H46 | 120.2° | 120.0° |
| N5 | C27 | C28 | 109.0° | 108.8° |
| N5 | C27 | C29 | 112.3° | 109.6° |
| C27 | N5 | H37 | 116.7° | 121.7° |
| N5 | C27 | H38 | 110.3° | 109.6° |
| C27 | N5 | C25 | 126.7° | 116.5° |
| C33 | C32 | C31 | 120.4° | 120.0° |
| C33 | C32 | H43 | 119.8° | 120.0° |
| C32 | C33 | H44 | 119.8° | 120.0° |
| C35 | C36 | C31 | 121.4° | 120.0° |
| C36 | C35 | H46 | 120.1° | 120.0° |
| C35 | C36 | H47 | 119.3° | 120.0° |
| C32 | C31 | C36 | 118.0° | 120.0° |
| C32 | C31 | C29 | 122.0° | 120.0° |
| C31 | C32 | H43 | 119.8° | 120.0° |
| C28 | C27 | C29 | 107.8° | 109.6° |
| C27 | C28 | O8 | 120.4° | 120.7° |
| C28 | C27 | H38 | 109.5° | 109.6° |
| C27 | C28 | N6 | 119.8° | 118.7° |
| C27 | C29 | C31 | 113.8° | 109.4° |
| C27 | C29 | O7 | 103.4° | 109.4° |
| C29 | C27 | H38 | 107.9° | 109.7° |
| C27 | C29 | H39 | 107.6° | 109.5° |
| C36 | C31 | C29 | 120.0° | 120.0° |
| C31 | C36 | H47 | 119.3° | 120.0° |
| C31 | C29 | O7 | 112.8° | 109.5° |
| C31 | C29 | H39 | 109.1° | 109.5° |
| O8 | C28 | N6 | 119.8° | 120.7° |
| C29 | O7 | C30 | 114.2° | 113.9° |
| O7 | C29 | H39 | 110.0° | 109.5° |
| O7 | C30 | H40 | 109.5° | 109.4° |
| O7 | C30 | H41 | 109.5° | 109.5° |
| O7 | C30 | H42 | 109.4° | 109.4° |
| H37 | N5 | C25 | 116.7° | 121.8° |
| H40 | C30 | H41 | 109.4° | 109.5° |
| H40 | C30 | H42 | 109.5° | 109.5° |
| H41 | C30 | H42 | 109.5° | 109.5° |
| C37 | N6 | H48 | 116.8° | 122.4° |
| N6 | C37 | C38 | 105.6° | 108.6° |
| N6 | C37 | C39 | 116.5° | 109.6° |
| N6 | C37 | H49 | 107.8° | 109.6° |
| C37 | N6 | C28 | 126.5° | 115.2° |
| H48 | N6 | C28 | 116.7° | 122.4° |
| C38 | C37 | C39 | 113.6° | 109.6° |
| C38 | C37 | H49 | 106.2° | 109.7° |
| C37 | C38 | O9 | 112.7° | 120.5° |
| C37 | C38 | N7 | 127.7° | 119.0° |
| C39 | C37 | H49 | 106.6° | 109.7° |
| C37 | C39 | C40 | 111.8° | 109.5° |
| C37 | C39 | C41 | 106.1° | 109.5° |
| C37 | C39 | H50 | 109.1° | 109.5° |
| O9 | C38 | N7 | 119.5° | 120.5° |
| C40 | C39 | C41 | 112.1° | 109.5° |
| C40 | C39 | H50 | 108.8° | 109.4° |
| C39 | C40 | H51 | 109.5° | 109.5° |
| C39 | C40 | H52 | 109.5° | 109.5° |
| C39 | C40 | H53 | 109.5° | 109.5° |
| C41 | C39 | H50 | 109.0° | 109.5° |
| C39 | C41 | H54 | 109.5° | 109.5° |
| C39 | C41 | H55 | 109.5° | 109.5° |
| C39 | C41 | H56 | 109.5° | 109.5° |
| H51 | C40 | H52 | 109.5° | 109.5° |
| H51 | C40 | H53 | 109.5° | 109.5° |
| H52 | C40 | H53 | 109.5° | 109.4° |
| H54 | C41 | H55 | 109.4° | 109.5° |
| H54 | C41 | H56 | 109.5° | 109.4° |
| H55 | C41 | H56 | 109.5° | 109.4° |
| C42 | N7 | C43 | 120.9° | 121.8° |
| N7 | C42 | H57 | 109.5° | 109.5° |
| N7 | C42 | H58 | 109.5° | 109.4° |
| N7 | C42 | H59 | 109.5° | 109.5° |
| C42 | N7 | C38 | 113.9° | 121.7° |
| N7 | C43 | C44 | 114.0° | 109.6° |
| N7 | C43 | C48 | 105.7° | 108.8° |
| N7 | C43 | H60 | 107.9° | 109.6° |
| C43 | N7 | C38 | 125.0° | 116.5° |
| H57 | C42 | H58 | 109.5° | 109.4° |
| H57 | C42 | H59 | 109.4° | 109.5° |
| H58 | C42 | H59 | 109.5° | 109.5° |
| C44 | C43 | C48 | 113.9° | 109.6° |
| C44 | C43 | H60 | 107.3° | 109.6° |
| C43 | C44 | C45 | 115.6° | 109.5° |
| C43 | C44 | H61 | 107.9° | 109.5° |
| C43 | C44 | H62 | 108.0° | 109.5° |
| C48 | C43 | H60 | 107.8° | 109.7° |
| C43 | C48 | O10 | 119.4° | 120.6° |
| C43 | C48 | N8 | 123.3° | 118.8° |
| C45 | C44 | H61 | 108.0° | 109.5° |
| C45 | C44 | H62 | 107.9° | 109.5° |
| C44 | C45 | C46 | 112.2° | 109.5° |
| C44 | C45 | C47 | 108.4° | 109.5° |
| C44 | C45 | H63 | 109.1° | 109.5° |
| H61 | C44 | H62 | 109.4° | 109.5° |
| C46 | C45 | C47 | 109.1° | 109.5° |
| C46 | C45 | H63 | 109.0° | 109.5° |
| C45 | C46 | H64 | 109.5° | 109.5° |
| C45 | C46 | H65 | 109.5° | 109.5° |
| C45 | C46 | H66 | 109.5° | 109.5° |
| C47 | C45 | H63 | 108.9° | 109.5° |
| C45 | C47 | H67 | 109.5° | 109.5° |
| C45 | C47 | H68 | 109.5° | 109.5° |
| C45 | C47 | H69 | 109.5° | 109.5° |
| H64 | C46 | H65 | 109.5° | 109.5° |
| H64 | C46 | H66 | 109.5° | 109.4° |
| H65 | C46 | H66 | 109.5° | 109.5° |
| H67 | C47 | H68 | 109.5° | 109.4° |
| H67 | C47 | H69 | 109.5° | 109.5° |
| H68 | C47 | H69 | 109.4° | 109.5° |
| O10 | C48 | N8 | 117.1° | 120.6° |
| O11 | C49 | C50 | 118.6° | 120.5° |
| O11 | C49 | N1 | 118.9° | 120.5° |
| C56 | C54 | C55 | 116.7° | 120.0° |
| C56 | C54 | C53 | 120.6° | 120.0° |
| C54 | C56 | H79 | 109.5° | 109.5° |
| C54 | C56 | H80 | 109.4° | 109.5° |
| C54 | C56 | H81 | 109.5° | 109.5° |
| C49 | C50 | C51 | 112.4° | 109.6° |
| C49 | C50 | N8 | 106.7° | 108.7° |
| C49 | C50 | H70 | 108.4° | 109.6° |
| C50 | C49 | N1 | 122.4° | 119.0° |
| C55 | C54 | C53 | 122.7° | 120.0° |
| C54 | C55 | H76 | 109.5° | 109.4° |
| C54 | C55 | H77 | 109.5° | 109.5° |
| C54 | C55 | H78 | 109.5° | 109.5° |
| C54 | C53 | C51 | 127.5° | 120.0° |
| C54 | C53 | H75 | 116.3° | 120.0° |
| C53 | C51 | C50 | 113.2° | 109.5° |
| C53 | C51 | C52 | 108.6° | 109.5° |
| C53 | C51 | H71 | 109.0° | 109.5° |
| C51 | C53 | H75 | 116.3° | 120.0° |
| C51 | C50 | N8 | 111.7° | 109.6° |
| C50 | C51 | C52 | 107.8° | 109.5° |
| C51 | C50 | H70 | 108.1° | 109.6° |
| C50 | C51 | H71 | 109.0° | 109.4° |
| N8 | C50 | H70 | 109.5° | 109.7° |
| C50 | N8 | H82 | 116.5° | 122.4° |
| C50 | N8 | C48 | 127.1° | 115.1° |
| C52 | C51 | H71 | 109.1° | 109.5° |
| C51 | C52 | H72 | 109.5° | 109.5° |
| C51 | C52 | H73 | 109.5° | 109.4° |
| C51 | C52 | H74 | 109.5° | 109.5° |
| H72 | C52 | H73 | 109.4° | 109.5° |
| H72 | C52 | H74 | 109.4° | 109.5° |
| H73 | C52 | H74 | 109.5° | 109.4° |
| H76 | C55 | H77 | 109.5° | 109.5° |
| H76 | C55 | H78 | 109.4° | 109.5° |
| H77 | C55 | H78 | 109.5° | 109.5° |
| H79 | C56 | H80 | 109.5° | 109.5° |
| H79 | C56 | H81 | 109.5° | 109.5° |
| H80 | C56 | H81 | 109.5° | 109.5° |
| H82 | N8 | C48 | 116.4° | 122.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | C15 | H17 | 109.0° | 106.8° |
| O3 | C16 | C15 | H18 | 109.0° | 106.8° |
| O3 | C16 | C15 | C6 | 105.6° | 106.9° |
| O3 | C16 | C15 | H16 | 108.0° | 106.9° |
| O3 | C16 | H17 | H18 | 145.7° | 147.0° |
| C16 | C15 | C6 | C7 | 36.0° | 72.1° |
| C16 | C15 | C6 | H16 | 146.4° | 146.9° |
| C16 | C15 | C6 | C8 | 84.2° | 47.9° |
| C16 | C15 | C6 | N2 | 156.2° | 167.9° |
| C15 | C16 | H17 | H18 | 145.7° | 147.1° |
| O3 | C15 | C6 | C7 | 30.4° | 138.2° |
| O3 | C15 | C6 | H16 | 147.2° | 146.9° |
| O3 | C15 | C6 | C8 | 150.6° | 18.2° |
| O3 | C15 | C6 | N2 | 89.7° | 101.7° |
| C7 | C6 | C15 | C8 | 120.2° | 120.0° |
| C7 | C6 | C15 | N2 | 120.1° | 120.0° |
| C7 | C6 | C8 | N2 | 121.0° | 120.0° |
| C7 | C6 | N2 | C9 | 58.2° | 40.3° |
| C7 | C6 | N2 | C5 | 123.6° | 140.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.1° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C6 | C8 | H8 | 180.0° | 175.0° |
| C7 | C6 | C8 | H9 | 60.0° | 55.0° |
| C7 | C6 | C8 | H10 | 60.0° | 65.0° |
| C7 | C6 | C15 | H16 | 177.6° | 74.8° |
| C15 | C6 | C8 | N2 | 119.5° | 120.0° |
| C15 | C6 | N2 | C9 | 60.8° | 160.3° |
| C15 | C6 | N2 | C5 | 117.4° | 19.9° |
| C15 | C6 | C7 | H5 | 180.0° | 180.0° |
| C15 | C6 | C7 | H6 | 60.0° | 59.9° |
| C15 | C6 | C7 | H7 | 60.0° | 60.0° |
| C15 | C6 | C8 | H8 | 60.5° | 55.0° |
| C15 | C6 | C8 | H9 | 179.5° | 65.0° |
| C15 | C6 | C8 | H10 | 59.5° | 175.0° |
| C6 | C15 | C16 | H17 | 3.3° | 146.3° |
| C6 | C15 | C16 | H18 | 145.4° | 0.1° |
| C8 | C6 | N2 | C9 | 178.9° | 79.7° |
| C8 | C6 | N2 | C5 | 3.0° | 100.1° |
| C8 | C6 | C7 | H5 | 59.5° | 60.0° |
| C8 | C6 | C7 | H6 | 179.5° | 60.1° |
| C8 | C6 | C7 | H7 | 60.5° | 180.0° |
| C6 | C8 | H8 | H9 | 120.0° | 120.0° |
| C6 | C8 | H8 | H10 | 120.0° | 120.0° |
| C6 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | C6 | C15 | H16 | 62.2° | 165.2° |
| C6 | N2 | C9 | C14 | 0.9° | 0.3° |
| C6 | N2 | C9 | C5 | 178.4° | 179.8° |
| C6 | N2 | C9 | C10 | 179.5° | 179.9° |
| C6 | N2 | C5 | C3 | 178.5° | 179.8° |
| C6 | N2 | C5 | H4 | 1.5° | 0.2° |
| N2 | C6 | C7 | H5 | 60.8° | 59.9° |
| N2 | C6 | C7 | H6 | 59.2° | 180.0° |
| N2 | C6 | C7 | H7 | 179.2° | 60.0° |
| N2 | C6 | C8 | H8 | 59.0° | 65.0° |
| N2 | C6 | C8 | H9 | 61.0° | 175.0° |
| N2 | C6 | C8 | H10 | 179.0° | 55.0° |
| N2 | C6 | C15 | H16 | 57.5° | 45.2° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | N2 | C10 | 179.7° | 179.6° |
| C14 | C9 | N2 | C5 | 179.3° | 179.9° |
| C9 | C14 | C13 | C12 | 0.7° | 0.5° |
| C14 | C9 | C10 | C3 | 178.6° | 179.9° |
| C14 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C14 | C13 | H13 | 179.3° | 179.7° |
| C13 | C14 | C9 | N2 | 178.8° | 179.9° |
| C13 | C14 | C9 | C10 | 0.8° | 0.5° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.9° | 179.7° |
| C9 | N2 | C5 | C3 | 0.0° | 0.0° |
| N2 | C9 | C10 | C3 | 1.7° | 0.4° |
| N2 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | N2 | C5 | H4 | 180.0° | 180.0° |
| N2 | C9 | C14 | H14 | 1.2° | 0.1° |
| C5 | N2 | C9 | C10 | 1.0° | 0.3° |
| N2 | C5 | C3 | H4 | 180.0° | 180.0° |
| N2 | C5 | C3 | C10 | 1.0° | 0.2° |
| N2 | C5 | C3 | C2 | 177.9° | 180.0° |
| C9 | C10 | C3 | C5 | 1.7° | 0.4° |
| C9 | C10 | C3 | C11 | 178.8° | 179.5° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C3 | C2 | 178.4° | 179.9° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C14 | H14 | 179.1° | 179.8° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.7° | 179.9° |
| C12 | C13 | C14 | H14 | 179.3° | 179.8° |
| C5 | C3 | C10 | C2 | 176.7° | 179.7° |
| C5 | C3 | C10 | C11 | 179.5° | 179.9° |
| C5 | C3 | C2 | C1 | 98.4° | 70.0° |
| C5 | C3 | C2 | O2 | 143.1° | 50.0° |
| C5 | C3 | C2 | H2 | 20.1° | 170.1° |
| C3 | C10 | C11 | C12 | 178.9° | 179.5° |
| C10 | C3 | C2 | C1 | 77.8° | 110.3° |
| C10 | C3 | C2 | O2 | 40.8° | 129.7° |
| C10 | C3 | C2 | H2 | 163.7° | 9.6° |
| C10 | C3 | C5 | H4 | 179.0° | 179.8° |
| C3 | C10 | C11 | H11 | 1.1° | 0.6° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C3 | C2 | 2.8° | 0.4° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C3 | C2 | C1 | C4 | 71.8° | 50.0° |
| C3 | C2 | C1 | O2 | 122.1° | 120.0° |
| C3 | C2 | C1 | H2 | 119.3° | 120.0° |
| C3 | C2 | O2 | H2 | 122.2° | 120.0° |
| C3 | C2 | C1 | N1 | 165.1° | 69.7° |
| C3 | C2 | C1 | H1 | 44.8° | 170.2° |
| C2 | C3 | C5 | H4 | 2.1° | 0.1° |
| C3 | C2 | O2 | H15 | 180.0° | 66.2° |
| O1 | C4 | C1 | N3 | 176.9° | 180.0° |
| O1 | C4 | C1 | C2 | 63.6° | 61.3° |
| O1 | C4 | C1 | N1 | 60.1° | 58.6° |
| O1 | C4 | C1 | H1 | 179.8° | 178.4° |
| O1 | C4 | N3 | C18 | 178.9° | 9.4° |
| O1 | C4 | N3 | C17 | 1.6° | 170.7° |
| C4 | C1 | C2 | N1 | 123.1° | 119.6° |
| C4 | C1 | C2 | H1 | 116.7° | 120.2° |
| C4 | C1 | C2 | O2 | 166.0° | 70.1° |
| C4 | C1 | N1 | H1 | 119.1° | 119.9° |
| C4 | C1 | C2 | H2 | 47.5° | 169.9° |
| C4 | C1 | N1 | H3 | 107.3° | 90.3° |
| C1 | C4 | N3 | C18 | 4.4° | 170.6° |
| C1 | C4 | N3 | C17 | 178.3° | 9.3° |
| C4 | C1 | N1 | C49 | 72.7° | 89.7° |
| C1 | C2 | O2 | H2 | 116.8° | 119.9° |
| C2 | C1 | N1 | H1 | 118.8° | 120.2° |
| C2 | C1 | N1 | H3 | 14.7° | 149.8° |
| C1 | C2 | O2 | H15 | 59.0° | 53.9° |
| C2 | C1 | C4 | N3 | 113.3° | 118.7° |
| C2 | C1 | N1 | C49 | 165.2° | 30.2° |
| O2 | C2 | C1 | N1 | 43.0° | 170.3° |
| O2 | C2 | C1 | H1 | 77.3° | 50.2° |
| N1 | C1 | C2 | H2 | 75.6° | 50.3° |
| C1 | N1 | H3 | C49 | 180.0° | 180.0° |
| C1 | N1 | C49 | O11 | 2.9° | 1.3° |
| C1 | N1 | C49 | C50 | 178.4° | 178.7° |
| N1 | C1 | C4 | N3 | 123.0° | 121.4° |
| H1 | C1 | C2 | H2 | 164.2° | 69.8° |
| H1 | C1 | N1 | H3 | 133.6° | 29.6° |
| H1 | C1 | C4 | N3 | 2.9° | 1.5° |
| H1 | C1 | N1 | C49 | 46.4° | 150.4° |
| H2 | C2 | O2 | H15 | 57.8° | 173.8° |
| H3 | N1 | C49 | O11 | 177.1° | 178.7° |
| H3 | N1 | C49 | C50 | 1.6° | 1.3° |
| H5 | C7 | H6 | H7 | 120.0° | 119.9° |
| H8 | C8 | H9 | H10 | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.7° | 0.0° |
| H16 | C15 | C16 | H17 | 143.1° | 0.0° |
| H16 | C15 | C16 | H18 | 1.0° | 146.3° |
| O4 | C21 | C20 | H26 | 119.5° | 119.9° |
| O4 | C21 | C20 | H27 | 119.5° | 120.0° |
| O4 | C21 | C20 | C19 | 57.9° | 178.3° |
| O4 | C21 | C20 | C22 | 174.0° | 61.8° |
| O4 | C21 | C20 | H25 | 57.2° | 58.2° |
| O4 | C21 | H26 | H27 | 121.3° | 120.0° |
| C21 | C20 | C19 | C22 | 128.3° | 120.0° |
| C21 | C20 | C19 | H25 | 115.1° | 120.0° |
| C21 | C20 | C22 | H25 | 116.7° | 120.0° |
| C21 | C20 | C19 | C18 | 177.3° | 168.1° |
| C21 | C20 | C19 | H23 | 56.5° | 48.1° |
| C21 | C20 | C19 | H24 | 61.8° | 71.9° |
| C20 | C21 | H26 | H27 | 121.4° | 120.0° |
| C20 | C21 | O4 | H28 | 180.0° | 180.0° |
| C21 | C20 | C22 | H29 | 180.0° | 60.6° |
| C21 | C20 | C22 | H30 | 60.0° | 179.4° |
| C21 | C20 | C22 | H31 | 60.0° | 59.4° |
| C19 | C20 | C22 | H25 | 116.5° | 120.1° |
| C20 | C19 | C18 | H23 | 120.8° | 120.0° |
| C20 | C19 | C18 | H24 | 120.9° | 120.0° |
| C20 | C19 | C18 | C23 | 58.3° | 174.7° |
| C20 | C19 | C18 | N3 | 179.3° | 65.8° |
| C20 | C19 | C18 | H22 | 59.7° | 54.4° |
| C20 | C19 | H23 | H24 | 117.4° | 120.1° |
| C19 | C20 | C21 | H26 | 61.6° | 61.8° |
| C19 | C20 | C21 | H27 | 177.5° | 58.2° |
| C19 | C20 | C22 | H29 | 53.2° | 179.4° |
| C19 | C20 | C22 | H30 | 66.9° | 59.5° |
| C19 | C20 | C22 | H31 | 173.2° | 60.5° |
| C22 | C20 | C19 | C18 | 54.4° | 48.2° |
| C22 | C20 | C19 | H23 | 175.2° | 71.8° |
| C22 | C20 | C19 | H24 | 66.5° | 168.1° |
| C22 | C20 | C21 | H26 | 66.5° | 58.2° |
| C22 | C20 | C21 | H27 | 54.4° | 178.2° |
| C20 | C22 | H29 | H30 | 120.0° | 120.0° |
| C20 | C22 | H29 | H31 | 120.0° | 120.0° |
| C20 | C22 | H30 | H31 | 120.0° | 120.0° |
| O5 | C23 | C18 | C19 | 26.9° | 135.5° |
| O5 | C23 | C18 | N4 | 178.6° | 180.0° |
| O5 | C23 | C18 | N3 | 100.9° | 15.6° |
| O5 | C23 | C18 | H22 | 145.0° | 104.2° |
| O5 | C23 | N4 | C24 | 0.5° | 0.1° |
| O5 | C23 | N4 | H32 | 179.5° | 179.9° |
| C19 | C18 | C23 | N3 | 127.8° | 119.9° |
| C19 | C18 | C23 | H22 | 118.1° | 120.3° |
| C19 | C18 | N3 | H22 | 120.8° | 120.2° |
| C19 | C18 | N3 | C17 | 74.0° | 148.5° |
| C18 | C19 | H23 | H24 | 117.4° | 119.9° |
| C18 | C19 | C20 | H25 | 62.2° | 71.8° |
| C19 | C18 | N3 | C4 | 108.7° | 31.4° |
| C19 | C18 | C23 | N4 | 154.6° | 44.5° |
| C23 | C18 | N3 | H22 | 113.6° | 119.8° |
| C23 | C18 | N3 | C17 | 51.6° | 91.5° |
| C23 | C18 | C19 | H23 | 62.5° | 65.3° |
| C23 | C18 | C19 | H24 | 179.2° | 54.7° |
| C18 | C23 | N4 | C24 | 178.1° | 179.9° |
| C18 | C23 | N4 | H32 | 1.9° | 0.1° |
| C23 | C18 | N3 | C4 | 125.7° | 88.6° |
| C18 | N3 | C17 | C4 | 177.5° | 179.9° |
| C18 | N3 | C17 | H19 | 180.0° | 115.0° |
| C18 | N3 | C17 | H20 | 60.0° | 5.1° |
| C18 | N3 | C17 | H21 | 60.0° | 125.0° |
| N3 | C18 | C19 | H23 | 58.4° | 54.3° |
| N3 | C18 | C19 | H24 | 59.9° | 174.2° |
| N3 | C18 | C23 | N4 | 77.6° | 164.4° |
| N3 | C17 | H19 | H20 | 120.0° | 120.0° |
| N3 | C17 | H19 | H21 | 120.0° | 120.0° |
| N3 | C17 | H20 | H21 | 120.0° | 119.9° |
| C17 | N3 | C18 | H22 | 165.2° | 28.3° |
| H19 | C17 | H20 | H21 | 120.0° | 120.1° |
| H19 | C17 | N3 | C4 | 2.5° | 64.9° |
| H20 | C17 | N3 | C4 | 117.5° | 175.0° |
| H21 | C17 | N3 | C4 | 122.5° | 55.1° |
| H22 | C18 | C19 | H23 | 179.5° | 174.5° |
| H22 | C18 | C19 | H24 | 61.2° | 65.5° |
| H22 | C18 | N3 | C4 | 12.1° | 151.6° |
| H22 | C18 | C23 | N4 | 36.5° | 75.8° |
| H23 | C19 | C20 | H25 | 58.7° | 168.2° |
| H24 | C19 | C20 | H25 | 177.0° | 48.1° |
| H25 | C20 | C21 | H26 | 176.8° | 178.1° |
| H25 | C20 | C21 | H27 | 62.3° | 61.8° |
| H25 | C20 | C22 | H29 | 63.3° | 59.4° |
| H25 | C20 | C22 | H30 | 176.6° | 60.6° |
| H25 | C20 | C22 | H31 | 56.7° | 179.4° |
| H26 | C21 | O4 | H28 | 60.5° | 60.0° |
| H27 | C21 | O4 | H28 | 60.4° | 60.0° |
| H29 | C22 | H30 | H31 | 120.0° | 120.0° |
| C24 | N4 | H32 | C23 | 180.0° | 180.0° |
| N4 | C24 | C25 | C26 | 118.5° | 119.7° |
| N4 | C24 | C25 | H33 | 122.2° | 119.6° |
| N4 | C24 | C26 | H33 | 121.8° | 120.4° |
| N4 | C24 | C25 | O6 | 148.9° | 12.9° |
| N4 | C24 | C26 | H34 | 180.0° | 60.0° |
| N4 | C24 | C26 | H35 | 60.0° | 180.0° |
| N4 | C24 | C26 | H36 | 60.0° | 60.0° |
| N4 | C24 | C25 | N5 | 30.7° | 167.1° |
| H32 | N4 | C24 | C25 | 29.8° | 71.5° |
| H32 | N4 | C24 | C26 | 87.1° | 48.3° |
| H32 | N4 | C24 | H33 | 151.6° | 168.9° |
| C25 | C24 | C26 | H33 | 119.5° | 120.5° |
| C24 | C25 | O6 | N5 | 179.7° | 179.9° |
| C25 | C24 | C26 | H34 | 61.3° | 59.0° |
| C25 | C24 | C26 | H35 | 178.7° | 61.0° |
| C25 | C24 | C26 | H36 | 58.7° | 179.0° |
| C24 | C25 | N5 | C27 | 178.7° | 179.7° |
| C24 | C25 | N5 | H37 | 1.3° | 0.3° |
| C25 | C24 | N4 | C23 | 150.2° | 108.5° |
| C26 | C24 | C25 | O6 | 92.6° | 106.8° |
| C24 | C26 | H34 | H35 | 120.0° | 120.0° |
| C24 | C26 | H34 | H36 | 120.0° | 120.0° |
| C24 | C26 | H35 | H36 | 120.0° | 120.0° |
| C26 | C24 | N4 | C23 | 92.9° | 131.7° |
| C26 | C24 | C25 | N5 | 87.7° | 73.1° |
| H33 | C24 | C25 | O6 | 26.7° | 132.6° |
| H33 | C24 | C26 | H34 | 58.2° | 179.5° |
| H33 | C24 | C26 | H35 | 61.8° | 59.5° |
| H33 | C24 | C26 | H36 | 178.2° | 60.5° |
| H33 | C24 | N4 | C23 | 28.4° | 11.2° |
| H33 | C24 | C25 | N5 | 152.9° | 47.5° |
| O6 | C25 | N5 | C27 | 0.9° | 0.4° |
| O6 | C25 | N5 | H37 | 179.1° | 179.6° |
| H34 | C26 | H35 | H36 | 120.0° | 120.0° |
| C33 | C34 | C35 | H45 | 180.0° | 179.9° |
| C34 | C33 | C32 | H44 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.4° | 0.3° |
| C34 | C33 | C32 | C31 | 0.2° | 0.0° |
| C34 | C33 | C32 | H43 | 179.8° | 180.0° |
| C33 | C34 | C35 | H46 | 179.6° | 180.0° |
| C35 | C34 | C33 | C32 | 0.4° | 0.0° |
| C34 | C35 | C36 | H46 | 180.0° | 179.7° |
| C34 | C35 | C36 | C31 | 0.2° | 0.6° |
| C35 | C34 | C33 | H44 | 179.6° | 179.9° |
| C34 | C35 | C36 | H47 | 179.8° | 179.9° |
| N5 | C27 | C28 | C29 | 122.2° | 119.8° |
| N5 | C27 | C28 | H38 | 120.7° | 119.8° |
| N5 | C27 | C29 | H38 | 121.8° | 120.4° |
| N5 | C27 | C29 | C31 | 54.2° | 179.8° |
| N5 | C27 | C28 | O8 | 4.9° | 23.0° |
| N5 | C27 | C29 | O7 | 68.5° | 59.9° |
| C27 | N5 | H37 | C25 | 180.0° | 180.0° |
| N5 | C27 | C29 | H39 | 175.1° | 60.2° |
| N5 | C27 | C28 | N6 | 174.4° | 157.0° |
| C33 | C32 | C31 | H43 | 180.0° | 180.0° |
| C33 | C32 | C31 | C36 | 0.0° | 0.2° |
| C33 | C32 | C31 | C29 | 179.3° | 180.0° |
| C32 | C33 | C34 | H45 | 179.6° | 179.9° |
| C35 | C36 | C31 | C32 | 0.0° | 0.5° |
| C35 | C36 | C31 | H47 | 180.0° | 179.5° |
| C35 | C36 | C31 | C29 | 179.3° | 179.7° |
| C36 | C35 | C34 | H45 | 179.6° | 179.8° |
| C32 | C31 | C29 | C27 | 89.8° | 100.9° |
| C32 | C31 | C36 | C29 | 179.3° | 179.8° |
| C32 | C31 | C29 | O7 | 27.5° | 139.2° |
| C32 | C31 | C29 | H39 | 150.0° | 19.1° |
| C31 | C32 | C33 | H44 | 179.7° | 180.0° |
| C32 | C31 | C36 | H47 | 180.0° | 180.0° |
| C28 | C27 | C29 | H38 | 118.1° | 120.3° |
| C28 | C27 | C29 | C31 | 174.3° | 60.9° |
| C27 | C28 | O8 | N6 | 179.3° | 180.0° |
| C28 | C27 | C29 | O7 | 51.6° | 179.1° |
| C28 | C27 | N5 | H37 | 35.2° | 75.9° |
| C28 | C27 | C29 | H39 | 64.8° | 59.1° |
| C27 | C28 | N6 | C37 | 178.4° | 179.9° |
| C27 | C28 | N6 | H48 | 1.6° | 0.1° |
| C28 | C27 | N5 | C25 | 144.7° | 104.1° |
| C27 | C29 | C31 | C36 | 89.5° | 78.9° |
| C27 | C29 | C31 | O7 | 117.4° | 119.9° |
| C27 | C29 | C31 | H39 | 120.1° | 120.0° |
| C29 | C27 | C28 | O8 | 117.3° | 142.8° |
| C27 | C29 | O7 | H39 | 114.7° | 120.0° |
| C27 | C29 | O7 | C30 | 157.7° | 155.0° |
| C29 | C27 | N5 | H37 | 84.2° | 164.4° |
| C29 | C27 | N5 | C25 | 95.9° | 15.6° |
| C29 | C27 | C28 | N6 | 63.4° | 37.3° |
| C36 | C31 | C29 | O7 | 153.1° | 41.0° |
| C36 | C31 | C29 | H39 | 30.6° | 161.1° |
| C36 | C31 | C32 | H43 | 180.0° | 179.7° |
| C31 | C36 | C35 | H46 | 179.8° | 179.7° |
| C31 | C29 | O7 | H39 | 122.0° | 120.1° |
| C31 | C29 | O7 | C30 | 78.9° | 85.0° |
| C31 | C29 | C27 | H38 | 67.6° | 59.4° |
| C29 | C31 | C32 | H43 | 0.7° | 0.1° |
| C29 | C31 | C36 | H47 | 0.6° | 0.2° |
| O8 | C28 | C27 | H38 | 125.6° | 96.8° |
| O8 | C28 | N6 | C37 | 2.3° | 0.1° |
| O8 | C28 | N6 | H48 | 177.7° | 179.9° |
| O7 | C29 | C27 | H38 | 169.7° | 60.5° |
| C29 | O7 | C30 | H40 | 180.0° | 175.0° |
| C29 | O7 | C30 | H41 | 60.0° | 65.0° |
| C29 | O7 | C30 | H42 | 60.0° | 55.0° |
| C30 | O7 | C29 | H39 | 43.0° | 35.0° |
| O7 | C30 | H40 | H41 | 120.0° | 120.0° |
| O7 | C30 | H40 | H42 | 120.0° | 119.9° |
| O7 | C30 | H41 | H42 | 120.0° | 120.0° |
| H37 | N5 | C27 | H38 | 155.4° | 43.9° |
| H38 | C27 | C29 | H39 | 53.3° | 179.4° |
| H38 | C27 | N5 | C25 | 24.5° | 136.1° |
| H38 | C27 | C28 | N6 | 53.7° | 83.1° |
| H40 | C30 | H41 | H42 | 120.0° | 120.1° |
| H43 | C32 | C33 | H44 | 0.2° | 0.0° |
| H44 | C33 | C34 | H45 | 0.4° | 0.0° |
| H45 | C34 | C35 | H46 | 0.4° | 0.1° |
| H46 | C35 | C36 | H47 | 0.2° | 0.2° |
| C37 | N6 | H48 | C28 | 180.0° | 180.0° |
| N6 | C37 | C38 | C39 | 128.8° | 119.7° |
| N6 | C37 | C38 | H49 | 114.3° | 119.8° |
| N6 | C37 | C39 | H49 | 120.3° | 120.4° |
| N6 | C37 | C38 | O9 | 63.3° | 20.3° |
| N6 | C37 | C39 | C40 | 174.1° | 65.8° |
| N6 | C37 | C39 | C41 | 63.4° | 54.3° |
| N6 | C37 | C39 | H50 | 53.8° | 174.3° |
| N6 | C37 | C38 | N7 | 113.7° | 159.7° |
| H48 | N6 | C37 | C38 | 96.8° | 72.7° |
| H48 | N6 | C37 | C39 | 30.4° | 47.0° |
| H48 | N6 | C37 | H49 | 150.0° | 167.5° |
| C38 | C37 | C39 | H49 | 116.6° | 120.5° |
| C37 | C38 | O9 | N7 | 177.3° | 180.0° |
| C38 | C37 | C39 | C40 | 51.0° | 175.2° |
| C38 | C37 | C39 | C41 | 173.5° | 64.8° |
| C38 | C37 | C39 | H50 | 69.2° | 55.2° |
| C37 | C38 | N7 | C42 | 179.4° | 2.0° |
| C37 | C38 | N7 | C43 | 5.2° | 177.9° |
| C38 | C37 | N6 | C28 | 83.2° | 107.3° |
| C39 | C37 | C38 | O9 | 65.5° | 99.4° |
| C37 | C39 | C40 | C41 | 119.0° | 120.0° |
| C37 | C39 | C40 | H50 | 120.5° | 120.0° |
| C37 | C39 | C41 | H50 | 117.3° | 120.0° |
| C37 | C39 | C40 | H51 | 180.0° | 60.0° |
| C37 | C39 | C40 | H52 | 60.0° | 180.0° |
| C37 | C39 | C40 | H53 | 60.0° | 60.0° |
| C37 | C39 | C41 | H54 | 180.0° | 64.7° |
| C37 | C39 | C41 | H55 | 60.0° | 175.3° |
| C37 | C39 | C41 | H56 | 60.0° | 55.3° |
| C39 | C37 | N6 | C28 | 149.6° | 133.0° |
| C39 | C37 | C38 | N7 | 117.4° | 80.6° |
| H49 | C37 | C38 | O9 | 177.6° | 140.1° |
| H49 | C37 | C39 | C40 | 65.6° | 54.7° |
| H49 | C37 | C39 | C41 | 56.9° | 174.7° |
| H49 | C37 | C39 | H50 | 174.1° | 65.3° |
| H49 | C37 | N6 | C28 | 30.0° | 12.5° |
| H49 | C37 | C38 | N7 | 0.6° | 39.9° |
| O9 | C38 | N7 | C42 | 2.6° | 178.0° |
| O9 | C38 | N7 | C43 | 177.9° | 2.1° |
| C40 | C39 | C41 | H50 | 120.5° | 120.0° |
| C39 | C40 | H51 | H52 | 120.0° | 120.0° |
| C39 | C40 | H51 | H53 | 120.0° | 120.1° |
| C39 | C40 | H52 | H53 | 120.0° | 120.1° |
| C40 | C39 | C41 | H54 | 57.7° | 175.3° |
| C40 | C39 | C41 | H55 | 62.3° | 55.3° |
| C40 | C39 | C41 | H56 | 177.7° | 64.7° |
| C41 | C39 | C40 | H51 | 61.0° | 60.0° |
| C41 | C39 | C40 | H52 | 179.0° | 60.0° |
| C41 | C39 | C40 | H53 | 59.0° | 180.0° |
| C39 | C41 | H54 | H55 | 120.0° | 120.0° |
| C39 | C41 | H54 | H56 | 120.0° | 120.0° |
| C39 | C41 | H55 | H56 | 120.0° | 120.0° |
| H50 | C39 | C40 | H51 | 59.5° | 180.0° |
| H50 | C39 | C40 | H52 | 60.5° | 60.0° |
| H50 | C39 | C40 | H53 | 179.6° | 60.0° |
| H50 | C39 | C41 | H54 | 62.8° | 55.4° |
| H50 | C39 | C41 | H55 | 177.3° | 64.6° |
| H50 | C39 | C41 | H56 | 57.3° | 175.4° |
| H51 | C40 | H52 | H53 | 120.0° | 120.0° |
| H54 | C41 | H55 | H56 | 120.0° | 119.9° |
| C42 | N7 | C43 | C38 | 175.0° | 179.9° |
| N7 | C42 | H57 | H58 | 120.0° | 119.9° |
| N7 | C42 | H57 | H59 | 120.0° | 120.1° |
| N7 | C42 | H58 | H59 | 120.0° | 120.0° |
| C42 | N7 | C43 | C44 | 64.1° | 172.6° |
| C42 | N7 | C43 | C48 | 61.7° | 67.6° |
| C42 | N7 | C43 | H60 | 176.8° | 52.4° |
| C43 | N7 | C42 | H57 | 180.0° | 180.0° |
| C43 | N7 | C42 | H58 | 60.0° | 60.1° |
| C43 | N7 | C42 | H59 | 60.0° | 59.9° |
| N7 | C43 | C44 | C48 | 121.4° | 119.3° |
| N7 | C43 | C44 | H60 | 119.4° | 120.3° |
| N7 | C43 | C48 | H60 | 115.2° | 119.9° |
| N7 | C43 | C44 | C45 | 162.2° | 68.7° |
| N7 | C43 | C44 | H61 | 41.3° | 51.3° |
| N7 | C43 | C44 | H62 | 76.9° | 171.3° |
| N7 | C43 | C48 | O10 | 106.8° | 38.1° |
| N7 | C43 | C48 | N8 | 68.7° | 141.9° |
| H57 | C42 | H58 | H59 | 119.9° | 120.0° |
| H57 | C42 | N7 | C38 | 4.5° | 0.1° |
| H58 | C42 | N7 | C38 | 124.5° | 120.0° |
| H59 | C42 | N7 | C38 | 115.5° | 120.0° |
| C44 | C43 | C48 | H60 | 118.9° | 120.3° |
| C43 | C44 | C45 | H61 | 120.9° | 120.0° |
| C43 | C44 | C45 | H62 | 120.9° | 120.0° |
| C43 | C44 | H61 | H62 | 117.2° | 120.0° |
| C43 | C44 | C45 | C46 | 64.5° | 58.0° |
| C43 | C44 | C45 | C47 | 175.0° | 178.1° |
| C43 | C44 | C45 | H63 | 56.5° | 61.9° |
| C44 | C43 | C48 | O10 | 19.1° | 157.9° |
| C44 | C43 | N7 | C38 | 110.9° | 7.5° |
| C44 | C43 | C48 | N8 | 165.3° | 22.1° |
| C48 | C43 | C44 | C45 | 76.4° | 172.0° |
| C48 | C43 | C44 | H61 | 162.7° | 68.0° |
| C48 | C43 | C44 | H62 | 44.5° | 52.0° |
| C43 | C48 | O10 | N8 | 175.8° | 180.0° |
| C43 | C48 | N8 | C50 | 174.1° | 179.9° |
| C43 | C48 | N8 | H82 | 5.9° | 0.2° |
| C48 | C43 | N7 | C38 | 123.3° | 112.3° |
| H60 | C43 | C44 | C45 | 42.8° | 51.6° |
| H60 | C43 | C44 | H61 | 78.1° | 171.6° |
| H60 | C43 | C44 | H62 | 163.7° | 68.4° |
| H60 | C43 | C48 | O10 | 138.0° | 81.8° |
| H60 | C43 | N7 | C38 | 8.2° | 127.7° |
| H60 | C43 | C48 | N8 | 46.4° | 98.2° |
| C45 | C44 | H61 | H62 | 117.2° | 120.0° |
| C44 | C45 | C46 | C47 | 120.1° | 120.0° |
| C44 | C45 | C46 | H63 | 121.1° | 120.0° |
| C44 | C45 | C47 | H63 | 118.6° | 120.0° |
| C44 | C45 | C46 | H64 | 180.0° | 171.6° |
| C44 | C45 | C46 | H65 | 60.0° | 51.6° |
| C44 | C45 | C46 | H66 | 60.0° | 68.4° |
| C44 | C45 | C47 | H67 | 180.0° | 60.0° |
| C44 | C45 | C47 | H68 | 60.0° | 180.0° |
| C44 | C45 | C47 | H69 | 60.0° | 60.0° |
| H61 | C44 | C45 | C46 | 56.4° | 61.9° |
| H61 | C44 | C45 | C47 | 64.1° | 58.1° |
| H61 | C44 | C45 | H63 | 177.4° | 178.1° |
| H62 | C44 | C45 | C46 | 174.6° | 178.0° |
| H62 | C44 | C45 | C47 | 54.1° | 61.9° |
| H62 | C44 | C45 | H63 | 64.4° | 58.1° |
| C46 | C45 | C47 | H63 | 118.9° | 120.0° |
| C45 | C46 | H64 | H65 | 120.0° | 120.1° |
| C45 | C46 | H64 | H66 | 120.0° | 120.0° |
| C45 | C46 | H65 | H66 | 120.0° | 120.0° |
| C46 | C45 | C47 | H67 | 57.5° | 180.0° |
| C46 | C45 | C47 | H68 | 62.5° | 60.0° |
| C46 | C45 | C47 | H69 | 177.5° | 60.0° |
| C47 | C45 | C46 | H64 | 59.9° | 68.4° |
| C47 | C45 | C46 | H65 | 179.9° | 171.6° |
| C47 | C45 | C46 | H66 | 60.1° | 51.6° |
| C45 | C47 | H67 | H68 | 120.0° | 120.0° |
| C45 | C47 | H67 | H69 | 120.0° | 120.0° |
| C45 | C47 | H68 | H69 | 120.0° | 120.0° |
| H63 | C45 | C46 | H64 | 58.9° | 51.6° |
| H63 | C45 | C46 | H65 | 61.1° | 68.4° |
| H63 | C45 | C46 | H66 | 178.9° | 171.6° |
| H63 | C45 | C47 | H67 | 61.4° | 60.0° |
| H63 | C45 | C47 | H68 | 178.6° | 60.0° |
| H63 | C45 | C47 | H69 | 58.7° | 180.0° |
| H64 | C46 | H65 | H66 | 120.0° | 119.9° |
| H67 | C47 | H68 | H69 | 120.0° | 120.0° |
| O10 | C48 | N8 | C50 | 1.5° | 0.1° |
| O10 | C48 | N8 | H82 | 178.5° | 179.8° |
| O11 | C49 | C50 | N1 | 178.7° | 180.0° |
| O11 | C49 | C50 | C51 | 61.7° | 75.5° |
| O11 | C49 | C50 | N8 | 61.1° | 44.3° |
| O11 | C49 | C50 | H70 | 178.9° | 164.2° |
| C56 | C54 | C55 | C53 | 178.4° | 180.0° |
| C56 | C54 | C53 | C51 | 2.0° | 175.0° |
| C56 | C54 | C53 | H75 | 178.0° | 5.0° |
| C56 | C54 | C55 | H76 | 180.0° | 95.0° |
| C56 | C54 | C55 | H77 | 60.0° | 25.0° |
| C56 | C54 | C55 | H78 | 60.0° | 145.0° |
| C54 | C56 | H79 | H80 | 120.0° | 120.0° |
| C54 | C56 | H79 | H81 | 120.0° | 120.0° |
| C54 | C56 | H80 | H81 | 120.0° | 120.0° |
| C49 | C50 | C51 | C53 | 59.9° | 58.5° |
| C49 | C50 | C51 | N8 | 119.9° | 119.2° |
| C49 | C50 | C51 | H70 | 119.6° | 120.3° |
| C49 | C50 | N8 | H70 | 117.2° | 119.8° |
| C49 | C50 | C51 | C52 | 180.0° | 178.5° |
| C49 | C50 | C51 | H71 | 61.6° | 61.5° |
| C49 | C50 | N8 | H82 | 57.5° | 42.8° |
| C49 | C50 | N8 | C48 | 122.5° | 137.3° |
| C55 | C54 | C53 | C51 | 179.6° | 5.0° |
| C55 | C54 | C53 | H75 | 0.4° | 174.9° |
| C54 | C55 | H76 | H77 | 120.0° | 120.0° |
| C54 | C55 | H76 | H78 | 120.0° | 120.0° |
| C54 | C55 | H77 | H78 | 120.0° | 120.0° |
| C55 | C54 | C56 | H79 | 180.0° | 175.0° |
| C55 | C54 | C56 | H80 | 60.0° | 55.0° |
| C55 | C54 | C56 | H81 | 60.0° | 65.0° |
| C54 | C53 | C51 | H75 | 180.0° | 180.0° |
| C54 | C53 | C51 | C50 | 114.9° | 145.0° |
| C54 | C53 | C51 | C52 | 125.4° | 95.0° |
| C54 | C53 | C51 | H71 | 6.5° | 25.0° |
| C53 | C54 | C55 | H76 | 1.6° | 85.0° |
| C53 | C54 | C55 | H77 | 121.6° | 155.0° |
| C53 | C54 | C55 | H78 | 118.4° | 35.0° |
| C53 | C54 | C56 | H79 | 1.5° | 5.0° |
| C53 | C54 | C56 | H80 | 118.5° | 125.0° |
| C53 | C54 | C56 | H81 | 121.5° | 115.0° |
| C53 | C51 | C50 | C52 | 120.1° | 120.0° |
| C53 | C51 | C50 | H71 | 121.5° | 120.0° |
| C53 | C51 | C50 | N8 | 179.8° | 177.8° |
| C53 | C51 | C52 | H71 | 118.8° | 120.0° |
| C53 | C51 | C50 | H70 | 59.8° | 61.8° |
| C53 | C51 | C52 | H72 | 180.0° | 175.0° |
| C53 | C51 | C52 | H73 | 60.0° | 65.0° |
| C53 | C51 | C52 | H74 | 60.0° | 55.0° |
| C51 | C50 | N8 | H70 | 119.7° | 120.4° |
| C50 | C51 | C52 | H71 | 118.3° | 120.0° |
| C50 | C51 | C52 | H72 | 57.0° | 55.0° |
| C50 | C51 | C52 | H73 | 177.0° | 175.0° |
| C50 | C51 | C52 | H74 | 63.0° | 65.0° |
| C50 | C51 | C53 | H75 | 65.1° | 35.1° |
| C51 | C50 | N8 | H82 | 65.7° | 77.0° |
| C51 | C50 | C49 | N1 | 117.1° | 104.5° |
| C51 | C50 | N8 | C48 | 114.3° | 102.9° |
| N8 | C50 | C51 | C52 | 60.1° | 62.2° |
| N8 | C50 | C51 | H71 | 58.3° | 57.7° |
| C50 | N8 | H82 | C48 | 180.0° | 179.9° |
| N8 | C50 | C49 | N1 | 120.2° | 135.7° |
| C52 | C51 | C50 | H70 | 60.4° | 58.2° |
| C51 | C52 | H72 | H73 | 120.0° | 120.0° |
| C51 | C52 | H72 | H74 | 120.0° | 120.0° |
| C51 | C52 | H73 | H74 | 120.0° | 119.9° |
| C52 | C51 | C53 | H75 | 54.6° | 84.9° |
| H70 | C50 | C51 | H71 | 178.8° | 178.2° |
| H70 | C50 | N8 | H82 | 174.6° | 162.6° |
| H70 | C50 | C49 | N1 | 2.4° | 15.8° |
| H70 | C50 | N8 | C48 | 5.4° | 17.5° |
| H71 | C51 | C52 | H72 | 61.2° | 65.0° |
| H71 | C51 | C52 | H73 | 58.7° | 55.1° |
| H71 | C51 | C52 | H74 | 178.8° | 175.0° |
| H71 | C51 | C53 | H75 | 173.5° | 155.0° |
| H72 | C52 | H73 | H74 | 119.9° | 120.0° |
| H76 | C55 | H77 | H78 | 120.0° | 120.0° |
| H79 | C56 | H80 | H81 | 120.0° | 120.0° |
