PRD_000268
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.42Å | |
| O2 | C2 | sing | 1.45Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.46Å | 1.48Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | N2 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.40Å | Aromatic |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | C12 | sing | 1.47Å | 1.45Å | |
| N4 | C16 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.51Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.55Å | 1.51Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | C17 | sing | 1.46Å | 1.48Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.20Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H29 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H31 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H32 | sing | 1.08Å | 1.08Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| N6 | C26 | sing | 1.47Å | 1.48Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.22Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.35Å | 1.41Å | Aromatic |
| N7 | C31 | doub | 1.31Å | 1.40Å | Aromatic |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| C30 | N8 | sing | 1.37Å | 1.39Å | Aromatic |
| C30 | H39 | sing | 1.08Å | 1.08Å | |
| C31 | N8 | sing | 1.35Å | 1.37Å | Aromatic |
| C31 | H40 | sing | 1.08Å | 1.08Å | |
| N8 | H41 | sing | 0.97Å | 1.00Å | |
| N9 | C32 | sing | 1.47Å | 1.46Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.53Å | 1.48Å | |
| C32 | C37 | sing | 1.53Å | 1.54Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C33 | H44 | sing | 1.09Å | 1.10Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.56Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C36 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C37 | O7 | sing | 1.43Å | 1.40Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| O7 | H54 | sing | 0.97Å | 0.95Å | |
| C38 | C39 | sing | 1.51Å | 1.52Å | |
| C38 | H55 | sing | 1.09Å | 1.10Å | |
| C38 | H56 | sing | 1.09Å | 1.10Å | |
| C39 | O8 | doub | 1.21Å | 1.23Å | |
| N10 | C40 | sing | 1.46Å | 1.49Å | |
| N10 | H57 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | C42 | sing | 1.53Å | 1.52Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å | |
| C41 | O9 | doub | 1.21Å | 1.23Å | |
| C42 | C43 | sing | 1.53Å | 1.51Å | |
| C42 | H59 | sing | 1.09Å | 1.10Å | |
| C42 | H60 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | C45 | sing | 1.53Å | 1.51Å | |
| C43 | H61 | sing | 1.09Å | 1.10Å | |
| C44 | H62 | sing | 1.09Å | 1.10Å | |
| C44 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | H64 | sing | 1.09Å | 1.10Å | |
| C45 | H65 | sing | 1.09Å | 1.10Å | |
| C45 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| N11 | C46 | sing | 1.47Å | 41.29Å | |
| N11 | H68 | sing | 0.97Å | 1.00Å | |
| C46 | C47 | sing | 1.51Å | 0.00Å | |
| C46 | C48 | sing | 1.53Å | 0.00Å | |
| C46 | H69 | sing | 1.09Å | 0.00Å | |
| C47 | O10 | doub | 1.21Å | 0.00Å | |
| C47 | O11 | sing | 1.34Å | 0.00Å | |
| C48 | C49 | sing | 1.51Å | 0.00Å | |
| C48 | H70 | sing | 1.09Å | 0.00Å | |
| C48 | H71 | sing | 1.09Å | 0.00Å | |
| C49 | C50 | doub | 1.38Å | 0.00Å | Aromatic |
| C49 | C51 | sing | 1.38Å | 0.00Å | Aromatic |
| C50 | C52 | sing | 1.38Å | 0.00Å | Aromatic |
| C50 | H72 | sing | 1.08Å | 0.00Å | |
| C51 | C53 | doub | 1.38Å | 0.00Å | Aromatic |
| C51 | H73 | sing | 1.08Å | 0.00Å | |
| C52 | C54 | doub | 1.38Å | 0.00Å | Aromatic |
| C52 | H74 | sing | 1.08Å | 0.00Å | |
| C53 | C54 | sing | 1.38Å | 0.00Å | Aromatic |
| C53 | H75 | sing | 1.08Å | 0.00Å | |
| C54 | H76 | sing | 1.08Å | 0.00Å | |
| O11 | H77 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C27 | N9 | sing | 1.35Å | 1.33Å | |
| C39 | N10 | sing | 1.35Å | 1.32Å | |
| C7 | N4 | sing | 1.35Å | 1.32Å | |
| C13 | N5 | sing | 1.35Å | 1.31Å | |
| C18 | N6 | sing | 1.35Å | 1.29Å | |
| C41 | N11 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 124.1° | 120.0° |
| O1 | C1 | N1 | 123.3° | 119.9° |
| C1 | O2 | C2 | 112.3° | 117.0° |
| O2 | C1 | N1 | 112.6° | 120.0° |
| O2 | C2 | C3 | 110.6° | 109.5° |
| O2 | C2 | C4 | 109.5° | 109.5° |
| O2 | C2 | C5 | 108.5° | 109.5° |
| C3 | C2 | C4 | 110.1° | 109.5° |
| C3 | C2 | C5 | 109.0° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C4 | C2 | C5 | 109.0° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.5° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.4° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.4° | 109.4° |
| H7 | C5 | H9 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| C6 | N1 | H10 | 119.1° | 120.0° |
| N1 | C6 | C7 | 108.6° | 109.5° |
| N1 | C6 | C8 | 109.6° | 109.4° |
| N1 | C6 | H11 | 110.6° | 109.5° |
| C6 | N1 | C1 | 121.8° | 120.0° |
| H10 | N1 | C1 | 119.1° | 120.0° |
| C7 | C6 | C8 | 108.4° | 109.5° |
| C7 | C6 | H11 | 109.8° | 109.5° |
| C6 | C7 | O3 | 119.3° | 120.0° |
| C6 | C7 | N4 | 116.8° | 119.9° |
| C8 | C6 | H11 | 109.8° | 109.5° |
| C6 | C8 | C9 | 111.1° | 109.5° |
| C6 | C8 | H12 | 109.0° | 109.5° |
| C6 | C8 | H13 | 109.1° | 109.4° |
| O3 | C7 | N4 | 123.9° | 120.0° |
| C9 | C8 | H12 | 109.0° | 109.5° |
| C9 | C8 | H13 | 109.1° | 109.5° |
| C8 | C9 | N2 | 126.8° | 126.0° |
| C8 | C9 | C10 | 125.2° | 126.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| N2 | C9 | C10 | 108.0° | 108.1° |
| C9 | N2 | C11 | 108.1° | 109.2° |
| C9 | N2 | H14 | 126.0° | 125.4° |
| C9 | C10 | N3 | 108.0° | 106.8° |
| C9 | C10 | H15 | 126.0° | 126.6° |
| C11 | N2 | H14 | 126.0° | 125.4° |
| N2 | C11 | N3 | 108.0° | 108.7° |
| N2 | C11 | H16 | 126.0° | 125.6° |
| N3 | C10 | H15 | 126.0° | 126.6° |
| C10 | N3 | C11 | 107.8° | 107.2° |
| C10 | N3 | H17 | 126.1° | 126.4° |
| N3 | C11 | H16 | 126.0° | 125.7° |
| C11 | N3 | H17 | 126.1° | 126.4° |
| C12 | N4 | C16 | 115.8° | 108.7° |
| N4 | C12 | C13 | 112.7° | 109.9° |
| N4 | C12 | C14 | 101.1° | 107.3° |
| N4 | C12 | H18 | 111.5° | 109.9° |
| C12 | N4 | C7 | 122.8° | 125.6° |
| N4 | C16 | C15 | 101.6° | 104.7° |
| N4 | C16 | H23 | 111.4° | 110.3° |
| N4 | C16 | H24 | 111.4° | 110.3° |
| C16 | N4 | C7 | 121.4° | 125.7° |
| C13 | C12 | C14 | 110.5° | 109.9° |
| C13 | C12 | H18 | 110.3° | 109.9° |
| C12 | C13 | O4 | 123.0° | 120.0° |
| C12 | C13 | N5 | 114.4° | 120.0° |
| C14 | C12 | H18 | 110.5° | 110.0° |
| C12 | C14 | C15 | 107.4° | 102.9° |
| C12 | C14 | H19 | 110.0° | 110.7° |
| C12 | C14 | H20 | 110.0° | 110.7° |
| O4 | C13 | N5 | 122.6° | 120.0° |
| C15 | C14 | H19 | 110.0° | 110.7° |
| C15 | C14 | H20 | 110.0° | 110.7° |
| C14 | C15 | C16 | 104.1° | 101.5° |
| C14 | C15 | H21 | 110.8° | 111.0° |
| C14 | C15 | H22 | 110.8° | 111.0° |
| H19 | C14 | H20 | 109.5° | 110.8° |
| C16 | C15 | H21 | 110.8° | 111.2° |
| C16 | C15 | H22 | 110.8° | 110.9° |
| C15 | C16 | H23 | 111.4° | 110.5° |
| C15 | C16 | H24 | 111.4° | 110.4° |
| H21 | C15 | H22 | 109.5° | 110.9° |
| H23 | C16 | H24 | 109.5° | 110.4° |
| C17 | N5 | H25 | 118.9° | 120.1° |
| N5 | C17 | C18 | 105.5° | 109.4° |
| N5 | C17 | C19 | 105.7° | 109.4° |
| N5 | C17 | H26 | 113.9° | 109.5° |
| C17 | N5 | C13 | 122.2° | 120.0° |
| H25 | N5 | C13 | 118.9° | 120.0° |
| C18 | C17 | C19 | 105.6° | 109.5° |
| C18 | C17 | H26 | 112.8° | 109.5° |
| C17 | C18 | O5 | 117.4° | 120.0° |
| C17 | C18 | N6 | 116.3° | 120.0° |
| C19 | C17 | H26 | 112.6° | 109.5° |
| C17 | C19 | C20 | 108.2° | 109.5° |
| C17 | C19 | H27 | 109.8° | 109.5° |
| C17 | C19 | H28 | 109.8° | 109.5° |
| O5 | C18 | N6 | 126.4° | 120.0° |
| C20 | C19 | H27 | 109.8° | 109.5° |
| C20 | C19 | H28 | 109.8° | 109.5° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | C22 | 119.0° | 120.0° |
| H27 | C19 | H28 | 109.4° | 109.4° |
| C21 | C20 | C22 | 120.8° | 120.0° |
| C20 | C21 | C23 | 119.8° | 120.0° |
| C20 | C21 | H29 | 120.1° | 120.0° |
| C20 | C22 | C24 | 119.4° | 120.0° |
| C20 | C22 | H30 | 120.3° | 120.0° |
| C23 | C21 | H29 | 120.1° | 120.0° |
| C21 | C23 | C25 | 119.6° | 120.0° |
| C21 | C23 | H31 | 120.2° | 120.0° |
| C24 | C22 | H30 | 120.3° | 120.0° |
| C22 | C24 | C25 | 119.6° | 120.0° |
| C22 | C24 | H32 | 120.2° | 119.9° |
| C25 | C23 | H31 | 120.2° | 120.0° |
| C23 | C25 | C24 | 120.9° | 120.0° |
| C23 | C25 | H33 | 119.6° | 120.0° |
| C25 | C24 | H32 | 120.2° | 120.0° |
| C24 | C25 | H33 | 119.6° | 120.0° |
| C26 | N6 | H34 | 117.7° | 120.0° |
| N6 | C26 | C27 | 109.3° | 109.5° |
| N6 | C26 | C28 | 108.1° | 109.5° |
| N6 | C26 | H35 | 109.4° | 109.5° |
| C26 | N6 | C18 | 124.5° | 120.0° |
| H34 | N6 | C18 | 117.7° | 120.0° |
| C27 | C26 | C28 | 112.2° | 109.5° |
| C27 | C26 | H35 | 108.7° | 109.4° |
| C26 | C27 | O6 | 121.7° | 120.0° |
| C26 | C27 | N9 | 115.7° | 120.0° |
| C28 | C26 | H35 | 109.0° | 109.5° |
| C26 | C28 | C29 | 115.1° | 109.4° |
| C26 | C28 | H36 | 108.0° | 109.4° |
| C26 | C28 | H37 | 108.1° | 109.5° |
| O6 | C27 | N9 | 122.6° | 120.0° |
| C29 | C28 | H36 | 108.1° | 109.5° |
| C29 | C28 | H37 | 108.0° | 109.5° |
| C28 | C29 | N7 | 127.8° | 126.0° |
| C28 | C29 | C30 | 123.8° | 126.0° |
| H36 | C28 | H37 | 109.5° | 109.5° |
| N7 | C29 | C30 | 108.4° | 108.0° |
| C29 | N7 | C31 | 108.0° | 109.2° |
| C29 | N7 | H38 | 126.1° | 125.4° |
| C29 | C30 | N8 | 106.5° | 106.8° |
| C29 | C30 | H39 | 126.8° | 126.6° |
| C31 | N7 | H38 | 126.0° | 125.4° |
| N7 | C31 | N8 | 107.5° | 108.7° |
| N7 | C31 | H40 | 126.3° | 125.7° |
| N8 | C30 | H39 | 126.7° | 126.6° |
| C30 | N8 | C31 | 109.7° | 107.2° |
| C30 | N8 | H41 | 125.2° | 126.4° |
| N8 | C31 | H40 | 126.2° | 125.6° |
| C31 | N8 | H41 | 125.2° | 126.4° |
| C32 | N9 | H42 | 118.4° | 119.9° |
| N9 | C32 | C33 | 113.6° | 109.5° |
| N9 | C32 | C37 | 111.2° | 109.5° |
| N9 | C32 | H43 | 106.9° | 109.5° |
| C32 | N9 | C27 | 123.1° | 120.0° |
| H42 | N9 | C27 | 118.5° | 120.1° |
| C33 | C32 | C37 | 111.9° | 109.5° |
| C33 | C32 | H43 | 106.6° | 109.4° |
| C32 | C33 | C34 | 118.5° | 109.5° |
| C32 | C33 | H44 | 107.2° | 109.5° |
| C32 | C33 | H45 | 107.2° | 109.5° |
| C37 | C32 | H43 | 106.0° | 109.5° |
| C32 | C37 | O7 | 111.5° | 109.5° |
| C32 | C37 | C38 | 111.0° | 109.4° |
| C32 | C37 | H53 | 107.8° | 109.5° |
| C34 | C33 | H44 | 107.2° | 109.5° |
| C34 | C33 | H45 | 107.2° | 109.5° |
| C33 | C34 | C35 | 111.5° | 109.4° |
| C33 | C34 | C36 | 113.5° | 109.5° |
| C33 | C34 | H46 | 108.8° | 109.5° |
| H44 | C33 | H45 | 109.4° | 109.4° |
| C35 | C34 | C36 | 106.3° | 109.5° |
| C35 | C34 | H46 | 108.5° | 109.5° |
| C34 | C35 | H47 | 109.5° | 109.5° |
| C34 | C35 | H48 | 109.4° | 109.5° |
| C34 | C35 | H49 | 109.5° | 109.5° |
| C36 | C34 | H46 | 108.1° | 109.5° |
| C34 | C36 | H50 | 109.5° | 109.5° |
| C34 | C36 | H51 | 109.5° | 109.5° |
| C34 | C36 | H52 | 109.5° | 109.5° |
| H47 | C35 | H48 | 109.5° | 109.4° |
| H47 | C35 | H49 | 109.4° | 109.5° |
| H48 | C35 | H49 | 109.5° | 109.5° |
| H50 | C36 | H51 | 109.5° | 109.4° |
| H50 | C36 | H52 | 109.4° | 109.5° |
| H51 | C36 | H52 | 109.5° | 109.5° |
| O7 | C37 | C38 | 109.2° | 109.5° |
| O7 | C37 | H53 | 109.6° | 109.5° |
| C37 | O7 | H54 | 109.5° | 114.0° |
| C38 | C37 | H53 | 107.7° | 109.4° |
| C37 | C38 | C39 | 110.8° | 109.5° |
| C37 | C38 | H55 | 109.1° | 109.5° |
| C37 | C38 | H56 | 109.2° | 109.5° |
| C39 | C38 | H55 | 109.1° | 109.4° |
| C39 | C38 | H56 | 109.2° | 109.5° |
| C38 | C39 | O8 | 119.6° | 120.0° |
| C38 | C39 | N10 | 118.1° | 120.0° |
| H55 | C38 | H56 | 109.5° | 109.5° |
| O8 | C39 | N10 | 122.2° | 120.0° |
| C40 | N10 | H57 | 120.4° | 120.0° |
| N10 | C40 | C41 | 109.5° | 109.5° |
| N10 | C40 | C42 | 108.7° | 109.5° |
| N10 | C40 | H58 | 109.6° | 109.5° |
| C40 | N10 | C39 | 119.2° | 120.0° |
| H57 | N10 | C39 | 120.4° | 120.0° |
| C41 | C40 | C42 | 110.6° | 109.5° |
| C41 | C40 | H58 | 109.1° | 109.4° |
| C40 | C41 | O9 | 120.1° | 120.0° |
| C40 | C41 | N11 | 117.4° | 120.0° |
| C42 | C40 | H58 | 109.2° | 109.5° |
| C40 | C42 | C43 | 112.3° | 109.5° |
| C40 | C42 | H59 | 108.8° | 109.5° |
| C40 | C42 | H60 | 108.7° | 109.5° |
| O9 | C41 | N11 | 122.5° | 120.0° |
| C43 | C42 | H59 | 108.8° | 109.4° |
| C43 | C42 | H60 | 108.8° | 109.4° |
| C42 | C43 | C44 | 112.7° | 109.5° |
| C42 | C43 | C45 | 115.4° | 109.5° |
| C42 | C43 | H61 | 105.5° | 109.5° |
| H59 | C42 | H60 | 109.4° | 109.5° |
| C44 | C43 | C45 | 111.3° | 109.5° |
| C44 | C43 | H61 | 105.4° | 109.5° |
| C43 | C44 | H62 | 109.5° | 109.5° |
| C43 | C44 | H63 | 109.5° | 109.5° |
| C43 | C44 | H64 | 109.5° | 109.5° |
| C45 | C43 | H61 | 105.5° | 109.4° |
| C43 | C45 | H65 | 109.5° | 109.5° |
| C43 | C45 | H66 | 109.5° | 109.5° |
| C43 | C45 | H67 | 109.5° | 109.5° |
| H62 | C44 | H63 | 109.5° | 109.4° |
| H62 | C44 | H64 | 109.5° | 109.5° |
| H63 | C44 | H64 | 109.5° | 109.5° |
| H65 | C45 | H66 | 109.5° | 109.4° |
| H65 | C45 | H67 | 109.4° | 109.4° |
| H66 | C45 | H67 | 109.5° | 109.5° |
| C46 | N11 | H68 | 157.8° | 120.0° |
| N11 | C46 | C47 | 90.0° | 109.5° |
| N11 | C46 | C48 | 90.0° | 109.5° |
| N11 | C46 | H69 | 90.0° | 109.4° |
| C46 | N11 | C41 | 44.4° | 120.0° |
| H68 | N11 | C41 | 157.8° | 120.0° |
| C47 | C46 | C48 | 90.0° | 109.5° |
| C47 | C46 | H69 | 90.0° | 109.5° |
| C46 | C47 | O10 | 90.0° | 120.0° |
| C46 | C47 | O11 | 90.0° | 120.0° |
| C48 | C46 | H69 | 90.0° | 109.5° |
| C46 | C48 | C49 | 90.0° | 109.4° |
| C46 | C48 | H70 | 90.0° | 109.5° |
| C46 | C48 | H71 | 90.0° | 109.5° |
| O10 | C47 | O11 | 90.0° | 120.0° |
| C47 | O11 | H77 | 90.0° | 117.0° |
| C49 | C48 | H70 | 90.0° | 109.5° |
| C49 | C48 | H71 | 90.0° | 109.4° |
| C48 | C49 | C50 | 90.0° | 120.0° |
| C48 | C49 | C51 | 90.0° | 120.0° |
| H70 | C48 | H71 | 90.0° | 109.5° |
| C50 | C49 | C51 | 90.0° | 120.0° |
| C49 | C50 | C52 | 90.0° | 120.0° |
| C49 | C50 | H72 | 90.0° | 120.0° |
| C49 | C51 | C53 | 90.0° | 120.0° |
| C49 | C51 | H73 | 90.0° | 120.0° |
| C52 | C50 | H72 | 90.0° | 120.0° |
| C50 | C52 | C54 | 90.0° | 120.0° |
| C50 | C52 | H74 | 90.0° | 120.0° |
| C53 | C51 | H73 | 90.0° | 120.0° |
| C51 | C53 | C54 | 90.0° | 120.0° |
| C51 | C53 | H75 | 90.0° | 120.0° |
| C54 | C52 | H74 | 90.0° | 120.0° |
| C52 | C54 | C53 | 90.0° | 120.0° |
| C52 | C54 | H76 | 90.0° | 120.0° |
| C54 | C53 | H75 | 90.0° | 120.0° |
| C53 | C54 | H76 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.7° | 179.7° |
| O1 | C1 | O2 | C2 | 3.9° | 0.1° |
| O1 | C1 | N1 | C6 | 10.4° | 0.0° |
| O1 | C1 | N1 | H10 | 169.5° | 180.0° |
| C1 | O2 | C2 | C3 | 49.6° | 60.0° |
| C1 | O2 | C2 | C4 | 71.9° | 180.0° |
| C1 | O2 | C2 | C5 | 169.2° | 60.0° |
| O2 | C1 | N1 | C6 | 169.9° | 179.7° |
| O2 | C1 | N1 | H10 | 10.2° | 0.3° |
| O2 | C2 | C3 | C4 | 121.1° | 120.0° |
| O2 | C2 | C3 | C5 | 119.3° | 120.0° |
| O2 | C2 | C4 | C5 | 118.6° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 179.9° |
| O2 | C2 | C3 | H3 | 60.0° | 60.1° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.0° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C2 | O2 | C1 | N1 | 176.4° | 179.7° |
| C3 | C2 | C4 | C5 | 119.6° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 58.2° | 180.0° |
| C3 | C2 | C4 | H5 | 178.2° | 60.0° |
| C3 | C2 | C4 | H6 | 61.8° | 60.0° |
| C3 | C2 | C5 | H7 | 59.4° | 60.0° |
| C3 | C2 | C5 | H8 | 60.6° | 60.0° |
| C3 | C2 | C5 | H9 | 179.4° | 180.0° |
| C4 | C2 | C3 | H1 | 58.9° | 60.0° |
| C4 | C2 | C3 | H2 | 61.1° | 60.0° |
| C4 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | C2 | C5 | H7 | 60.9° | 180.0° |
| C4 | C2 | C5 | H8 | 179.2° | 60.0° |
| C4 | C2 | C5 | H9 | 59.2° | 60.1° |
| C5 | C2 | C3 | H1 | 60.7° | 180.0° |
| C5 | C2 | C3 | H2 | 179.3° | 60.0° |
| C5 | C2 | C3 | H3 | 59.3° | 60.0° |
| C5 | C2 | C4 | H4 | 61.4° | 60.0° |
| C5 | C2 | C4 | H5 | 58.6° | 60.0° |
| C5 | C2 | C4 | H6 | 178.6° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 120.1° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 119.9° |
| C6 | N1 | H10 | C1 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 118.9° | 120.0° |
| N1 | C6 | C7 | H11 | 121.1° | 120.0° |
| N1 | C6 | C8 | H11 | 121.7° | 120.0° |
| N1 | C6 | C7 | O3 | 115.1° | 22.4° |
| N1 | C6 | C8 | C9 | 42.7° | 65.1° |
| N1 | C6 | C8 | H12 | 77.5° | 54.9° |
| N1 | C6 | C8 | H13 | 163.0° | 174.9° |
| N1 | C6 | C7 | N4 | 64.8° | 157.7° |
| H10 | N1 | C6 | C7 | 38.3° | 25.0° |
| H10 | N1 | C6 | C8 | 79.9° | 95.0° |
| H10 | N1 | C6 | H11 | 158.9° | 145.0° |
| C7 | C6 | C8 | H11 | 120.0° | 120.1° |
| C6 | C7 | O3 | N4 | 179.9° | 180.0° |
| C7 | C6 | C8 | C9 | 161.0° | 175.0° |
| C7 | C6 | C8 | H12 | 40.8° | 65.0° |
| C7 | C6 | C8 | H13 | 78.7° | 55.0° |
| C6 | C7 | N4 | C12 | 169.5° | 175.7° |
| C6 | C7 | N4 | C16 | 10.0° | 4.0° |
| C7 | C6 | N1 | C1 | 141.8° | 155.0° |
| C8 | C6 | C7 | O3 | 3.8° | 97.6° |
| C6 | C8 | C9 | H12 | 120.2° | 120.0° |
| C6 | C8 | C9 | H13 | 120.3° | 120.0° |
| C6 | C8 | H12 | H13 | 119.2° | 120.0° |
| C6 | C8 | C9 | N2 | 89.6° | 95.0° |
| C6 | C8 | C9 | C10 | 90.8° | 85.3° |
| C8 | C6 | N1 | C1 | 100.1° | 85.0° |
| C8 | C6 | C7 | N4 | 176.2° | 82.4° |
| H11 | C6 | C7 | O3 | 123.8° | 142.4° |
| H11 | C6 | C8 | C9 | 79.0° | 54.9° |
| H11 | C6 | C8 | H12 | 160.8° | 174.9° |
| H11 | C6 | C8 | H13 | 41.3° | 65.1° |
| H11 | C6 | N1 | C1 | 21.1° | 35.0° |
| H11 | C6 | C7 | N4 | 56.3° | 37.6° |
| O3 | C7 | N4 | C12 | 10.4° | 4.3° |
| O3 | C7 | N4 | C16 | 170.1° | 176.0° |
| C9 | C8 | H12 | H13 | 119.3° | 120.0° |
| C8 | C9 | N2 | C10 | 179.6° | 179.7° |
| C8 | C9 | N2 | C11 | 179.9° | 180.0° |
| C8 | C9 | N2 | H14 | 0.1° | 0.1° |
| C8 | C9 | C10 | N3 | 179.8° | 180.0° |
| C8 | C9 | C10 | H15 | 0.2° | 0.0° |
| H12 | C8 | C9 | N2 | 30.6° | 25.0° |
| H12 | C8 | C9 | C10 | 149.0° | 154.7° |
| H13 | C8 | C9 | N2 | 150.1° | 145.0° |
| H13 | C8 | C9 | C10 | 29.4° | 34.7° |
| C9 | N2 | C11 | H14 | 180.0° | 179.9° |
| N2 | C9 | C10 | N3 | 0.2° | 0.3° |
| N2 | C9 | C10 | H15 | 179.8° | 179.7° |
| C9 | N2 | C11 | N3 | 0.3° | 0.2° |
| C9 | N2 | C11 | H16 | 179.8° | 180.0° |
| C10 | C9 | N2 | C11 | 0.3° | 0.3° |
| C10 | C9 | N2 | H14 | 179.7° | 179.9° |
| C9 | C10 | N3 | H15 | 180.0° | 180.0° |
| C9 | C10 | N3 | C11 | 0.1° | 0.1° |
| C9 | C10 | N3 | H17 | 179.9° | 179.9° |
| N2 | C11 | N3 | C10 | 0.1° | 0.0° |
| N2 | C11 | N3 | H16 | 180.0° | 179.8° |
| N2 | C11 | N3 | H17 | 179.9° | 179.8° |
| H14 | N2 | C11 | N3 | 179.7° | 179.9° |
| H14 | N2 | C11 | H16 | 0.3° | 0.2° |
| C10 | N3 | C11 | H17 | 180.0° | 179.8° |
| C10 | N3 | C11 | H16 | 179.9° | 179.8° |
| H15 | C10 | N3 | C11 | 179.9° | 179.8° |
| H15 | C10 | N3 | H17 | 0.1° | 0.0° |
| H16 | C11 | N3 | H17 | 0.1° | 0.0° |
| C12 | N4 | C16 | C7 | 179.5° | 179.7° |
| N4 | C12 | C13 | C14 | 112.3° | 117.8° |
| N4 | C12 | C13 | H18 | 125.3° | 121.0° |
| N4 | C12 | C14 | H18 | 118.1° | 119.5° |
| N4 | C12 | C13 | O4 | 13.8° | 8.7° |
| N4 | C12 | C14 | C15 | 22.7° | 22.2° |
| N4 | C12 | C14 | H19 | 142.4° | 140.5° |
| N4 | C12 | C14 | H20 | 97.0° | 96.2° |
| C12 | N4 | C16 | C15 | 14.7° | 24.5° |
| C12 | N4 | C16 | H23 | 104.1° | 94.5° |
| C12 | N4 | C16 | H24 | 133.4° | 143.2° |
| N4 | C12 | C13 | N5 | 165.5° | 171.3° |
| C16 | N4 | C12 | C13 | 113.3° | 120.7° |
| C16 | N4 | C12 | C14 | 4.7° | 1.3° |
| C16 | N4 | C12 | H18 | 122.0° | 118.3° |
| N4 | C16 | C15 | C14 | 27.5° | 37.3° |
| N4 | C16 | C15 | H23 | 118.7° | 118.8° |
| N4 | C16 | C15 | H24 | 118.7° | 118.7° |
| N4 | C16 | C15 | H21 | 91.6° | 80.8° |
| N4 | C16 | C15 | H22 | 146.7° | 155.3° |
| N4 | C16 | H23 | H24 | 123.7° | 122.2° |
| C13 | C12 | C14 | H18 | 122.3° | 121.1° |
| C12 | C13 | O4 | N5 | 179.2° | 180.0° |
| C13 | C12 | C14 | C15 | 96.9° | 97.2° |
| C13 | C12 | C14 | H19 | 22.8° | 21.1° |
| C13 | C12 | C14 | H20 | 143.4° | 144.4° |
| C12 | C13 | N5 | C17 | 179.9° | 175.7° |
| C12 | C13 | N5 | H25 | 0.1° | 4.3° |
| C13 | C12 | N4 | C7 | 67.1° | 59.6° |
| C14 | C12 | C13 | O4 | 98.5° | 109.1° |
| C12 | C14 | C15 | H19 | 119.7° | 118.4° |
| C12 | C14 | C15 | H20 | 119.7° | 118.3° |
| C12 | C14 | H19 | H20 | 120.9° | 123.3° |
| C12 | C14 | C15 | C16 | 32.4° | 35.7° |
| C12 | C14 | C15 | H21 | 86.7° | 82.6° |
| C12 | C14 | C15 | H22 | 151.6° | 153.6° |
| C14 | C12 | N4 | C7 | 174.9° | 179.0° |
| C14 | C12 | C13 | N5 | 82.2° | 70.9° |
| H18 | C12 | C13 | O4 | 139.0° | 129.7° |
| H18 | C12 | C14 | C15 | 140.8° | 141.7° |
| H18 | C12 | C14 | H19 | 99.5° | 100.0° |
| H18 | C12 | C14 | H20 | 21.1° | 23.3° |
| H18 | C12 | N4 | C7 | 57.5° | 61.4° |
| H18 | C12 | C13 | N5 | 40.2° | 50.3° |
| O4 | C13 | N5 | C17 | 0.9° | 4.3° |
| O4 | C13 | N5 | H25 | 179.1° | 175.6° |
| C15 | C14 | H19 | H20 | 121.0° | 123.2° |
| C14 | C15 | C16 | H21 | 119.2° | 118.1° |
| C14 | C15 | C16 | H22 | 119.2° | 118.0° |
| C14 | C15 | H21 | H22 | 122.5° | 123.9° |
| C14 | C15 | C16 | H23 | 91.2° | 81.5° |
| C14 | C15 | C16 | H24 | 146.3° | 156.0° |
| H19 | C14 | C15 | C16 | 152.1° | 154.0° |
| H19 | C14 | C15 | H21 | 33.0° | 35.7° |
| H19 | C14 | C15 | H22 | 88.8° | 88.1° |
| H20 | C14 | C15 | C16 | 87.3° | 82.7° |
| H20 | C14 | C15 | H21 | 153.6° | 159.0° |
| H20 | C14 | C15 | H22 | 31.9° | 35.2° |
| C16 | C15 | H21 | H22 | 122.4° | 123.9° |
| C15 | C16 | H23 | H24 | 123.6° | 122.4° |
| C15 | C16 | N4 | C7 | 165.8° | 155.8° |
| H21 | C15 | C16 | H23 | 149.6° | 160.3° |
| H21 | C15 | C16 | H24 | 27.1° | 37.9° |
| H22 | C15 | C16 | H23 | 27.9° | 36.5° |
| H22 | C15 | C16 | H24 | 94.6° | 86.0° |
| H23 | C16 | N4 | C7 | 75.5° | 85.2° |
| H24 | C16 | N4 | C7 | 47.1° | 37.1° |
| C17 | N5 | H25 | C13 | 180.0° | 179.9° |
| N5 | C17 | C18 | C19 | 111.7° | 119.9° |
| N5 | C17 | C18 | H26 | 125.0° | 120.1° |
| N5 | C17 | C19 | H26 | 125.0° | 120.0° |
| N5 | C17 | C18 | O5 | 42.5° | 0.0° |
| N5 | C17 | C19 | C20 | 80.5° | 65.7° |
| N5 | C17 | C19 | H27 | 39.3° | 54.4° |
| N5 | C17 | C19 | H28 | 159.7° | 174.3° |
| N5 | C17 | C18 | N6 | 137.2° | 180.0° |
| H25 | N5 | C17 | C18 | 47.2° | 43.6° |
| H25 | N5 | C17 | C19 | 64.4° | 76.4° |
| H25 | N5 | C17 | H26 | 171.5° | 163.7° |
| C18 | C17 | C19 | H26 | 123.5° | 120.1° |
| C17 | C18 | O5 | N6 | 179.8° | 180.0° |
| C18 | C17 | C19 | C20 | 167.9° | 174.4° |
| C18 | C17 | C19 | H27 | 72.3° | 65.6° |
| C18 | C17 | C19 | H28 | 48.1° | 54.4° |
| C17 | C18 | N6 | C26 | 167.5° | 179.9° |
| C17 | C18 | N6 | H34 | 12.5° | 0.0° |
| C18 | C17 | N5 | C13 | 132.8° | 136.3° |
| C19 | C17 | C18 | O5 | 69.1° | 120.0° |
| C17 | C19 | C20 | H27 | 119.8° | 120.0° |
| C17 | C19 | C20 | H28 | 119.8° | 120.0° |
| C17 | C19 | H27 | H28 | 120.6° | 120.0° |
| C17 | C19 | C20 | C21 | 90.0° | 92.4° |
| C17 | C19 | C20 | C22 | 90.1° | 87.8° |
| C19 | C17 | N5 | C13 | 115.6° | 103.7° |
| C19 | C17 | C18 | N6 | 111.1° | 60.0° |
| H26 | C17 | C18 | O5 | 167.5° | 120.0° |
| H26 | C17 | C19 | C20 | 44.4° | 54.3° |
| H26 | C17 | C19 | H27 | 164.2° | 174.4° |
| H26 | C17 | C19 | H28 | 75.4° | 65.7° |
| H26 | C17 | N5 | C13 | 8.5° | 16.2° |
| H26 | C17 | C18 | N6 | 12.3° | 60.0° |
| O5 | C18 | N6 | C26 | 12.8° | 0.1° |
| O5 | C18 | N6 | H34 | 167.2° | 180.0° |
| C20 | C19 | H27 | H28 | 120.6° | 120.0° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| C19 | C20 | C21 | C23 | 180.0° | 180.0° |
| C19 | C20 | C21 | H29 | 0.0° | 0.0° |
| C19 | C20 | C22 | C24 | 180.0° | 180.0° |
| C19 | C20 | C22 | H30 | 0.0° | 0.1° |
| H27 | C19 | C20 | C21 | 29.8° | 27.6° |
| H27 | C19 | C20 | C22 | 150.1° | 152.2° |
| H28 | C19 | C20 | C21 | 150.2° | 147.5° |
| H28 | C19 | C20 | C22 | 29.7° | 32.2° |
| C20 | C21 | C23 | H29 | 180.0° | 180.0° |
| C21 | C20 | C22 | C24 | 0.0° | 0.2° |
| C21 | C20 | C22 | H30 | 180.0° | 179.7° |
| C20 | C21 | C23 | C25 | 0.1° | 0.0° |
| C20 | C21 | C23 | H31 | 179.9° | 180.0° |
| C22 | C20 | C21 | C23 | 0.1° | 0.2° |
| C22 | C20 | C21 | H29 | 179.9° | 179.8° |
| C20 | C22 | C24 | H30 | 180.0° | 179.9° |
| C20 | C22 | C24 | C25 | 0.0° | 0.0° |
| C20 | C22 | C24 | H32 | 179.9° | 180.0° |
| C21 | C23 | C25 | H31 | 180.0° | 179.9° |
| C21 | C23 | C25 | C24 | 0.1° | 0.3° |
| C21 | C23 | C25 | H33 | 179.9° | 179.9° |
| H29 | C21 | C23 | C25 | 179.9° | 180.0° |
| H29 | C21 | C23 | H31 | 0.1° | 0.1° |
| C22 | C24 | C25 | C23 | 0.1° | 0.3° |
| C22 | C24 | C25 | H32 | 180.0° | 180.0° |
| C22 | C24 | C25 | H33 | 179.9° | 179.9° |
| H30 | C22 | C24 | C25 | 180.0° | 179.9° |
| H30 | C22 | C24 | H32 | 0.1° | 0.1° |
| C23 | C25 | C24 | H33 | 180.0° | 179.8° |
| C23 | C25 | C24 | H32 | 179.9° | 179.7° |
| H31 | C23 | C25 | C24 | 179.9° | 179.8° |
| H31 | C23 | C25 | H33 | 0.1° | 0.0° |
| H32 | C24 | C25 | H33 | 0.1° | 0.1° |
| C26 | N6 | H34 | C18 | 180.0° | 179.9° |
| N6 | C26 | C27 | C28 | 120.0° | 120.0° |
| N6 | C26 | C27 | H35 | 119.3° | 120.0° |
| N6 | C26 | C28 | H35 | 118.8° | 120.1° |
| N6 | C26 | C27 | O6 | 83.7° | 0.1° |
| N6 | C26 | C28 | C29 | 170.6° | 65.0° |
| N6 | C26 | C28 | H36 | 68.5° | 55.0° |
| N6 | C26 | C28 | H37 | 49.8° | 175.0° |
| N6 | C26 | C27 | N9 | 96.3° | 180.0° |
| H34 | N6 | C26 | C27 | 50.5° | 25.1° |
| H34 | N6 | C26 | C28 | 72.0° | 94.9° |
| H34 | N6 | C26 | H35 | 169.4° | 145.0° |
| C27 | C26 | C28 | H35 | 120.5° | 119.9° |
| C26 | C27 | O6 | N9 | 180.0° | 179.9° |
| C27 | C26 | C28 | C29 | 49.9° | 175.0° |
| C27 | C26 | C28 | H36 | 170.8° | 65.0° |
| C27 | C26 | C28 | H37 | 70.9° | 55.0° |
| C26 | C27 | N9 | C32 | 176.7° | 180.0° |
| C26 | C27 | N9 | H42 | 3.3° | 0.1° |
| C27 | C26 | N6 | C18 | 129.5° | 155.0° |
| C28 | C26 | C27 | O6 | 36.3° | 120.0° |
| C26 | C28 | C29 | H36 | 120.8° | 119.9° |
| C26 | C28 | C29 | H37 | 120.8° | 120.0° |
| C26 | C28 | H36 | H37 | 117.4° | 120.0° |
| C26 | C28 | C29 | N7 | 26.9° | 95.0° |
| C26 | C28 | C29 | C30 | 153.4° | 85.4° |
| C28 | C26 | C27 | N9 | 143.7° | 60.0° |
| C28 | C26 | N6 | C18 | 108.0° | 85.0° |
| H35 | C26 | C27 | O6 | 157.0° | 120.0° |
| H35 | C26 | C28 | C29 | 70.6° | 55.0° |
| H35 | C26 | C28 | H36 | 50.3° | 175.0° |
| H35 | C26 | C28 | H37 | 168.6° | 65.0° |
| H35 | C26 | C27 | N9 | 23.0° | 60.1° |
| H35 | C26 | N6 | C18 | 10.6° | 35.1° |
| O6 | C27 | N9 | C32 | 3.3° | 0.0° |
| O6 | C27 | N9 | H42 | 176.7° | 180.0° |
| C29 | C28 | H36 | H37 | 117.4° | 120.1° |
| C28 | C29 | N7 | C30 | 179.7° | 179.7° |
| C28 | C29 | N7 | C31 | 180.0° | 179.9° |
| C28 | C29 | N7 | H38 | 0.1° | 0.1° |
| C28 | C29 | C30 | N8 | 179.8° | 180.0° |
| C28 | C29 | C30 | H39 | 0.2° | 0.1° |
| H36 | C28 | C29 | N7 | 93.9° | 24.9° |
| H36 | C28 | C29 | C30 | 85.8° | 154.7° |
| H37 | C28 | C29 | N7 | 147.7° | 145.0° |
| H37 | C28 | C29 | C30 | 32.6° | 34.6° |
| C29 | N7 | C31 | H38 | 180.0° | 180.0° |
| N7 | C29 | C30 | N8 | 0.1° | 0.3° |
| N7 | C29 | C30 | H39 | 179.9° | 179.8° |
| C29 | N7 | C31 | N8 | 0.3° | 0.1° |
| C29 | N7 | C31 | H40 | 179.7° | 180.0° |
| C30 | C29 | N7 | C31 | 0.2° | 0.2° |
| C30 | C29 | N7 | H38 | 179.8° | 179.7° |
| C29 | C30 | N8 | H39 | 180.0° | 179.9° |
| C29 | C30 | N8 | C31 | 0.1° | 0.2° |
| C29 | C30 | N8 | H41 | 179.9° | 180.0° |
| N7 | C31 | N8 | C30 | 0.2° | 0.1° |
| N7 | C31 | N8 | H40 | 180.0° | 179.9° |
| N7 | C31 | N8 | H41 | 179.8° | 179.8° |
| H38 | N7 | C31 | N8 | 179.8° | 179.9° |
| H38 | N7 | C31 | H40 | 0.3° | 0.0° |
| C30 | N8 | C31 | H41 | 180.0° | 179.7° |
| C30 | N8 | C31 | H40 | 179.8° | 179.8° |
| H39 | C30 | N8 | C31 | 179.9° | 179.8° |
| H39 | C30 | N8 | H41 | 0.1° | 0.1° |
| H40 | C31 | N8 | H41 | 0.3° | 0.1° |
| C32 | N9 | H42 | C27 | 180.0° | 180.0° |
| N9 | C32 | C33 | C37 | 127.0° | 120.0° |
| N9 | C32 | C33 | H43 | 117.5° | 120.0° |
| N9 | C32 | C37 | H43 | 115.8° | 120.0° |
| N9 | C32 | C33 | C34 | 47.6° | 65.0° |
| N9 | C32 | C33 | H44 | 73.7° | 55.1° |
| N9 | C32 | C33 | H45 | 168.9° | 175.0° |
| N9 | C32 | C37 | O7 | 61.6° | 60.0° |
| N9 | C32 | C37 | C38 | 60.4° | 60.0° |
| N9 | C32 | C37 | H53 | 178.1° | 180.0° |
| H42 | N9 | C32 | C33 | 72.2° | 95.0° |
| H42 | N9 | C32 | C37 | 55.2° | 25.0° |
| H42 | N9 | C32 | H43 | 170.5° | 145.0° |
| C33 | C32 | C37 | H43 | 115.9° | 120.0° |
| C32 | C33 | C34 | H44 | 121.3° | 120.0° |
| C32 | C33 | C34 | H45 | 121.3° | 120.0° |
| C32 | C33 | H44 | H45 | 115.9° | 120.0° |
| C32 | C33 | C34 | C35 | 166.2° | 175.0° |
| C32 | C33 | C34 | C36 | 73.8° | 65.0° |
| C32 | C33 | C34 | H46 | 46.5° | 55.0° |
| C33 | C32 | C37 | O7 | 66.7° | 60.0° |
| C33 | C32 | C37 | C38 | 171.3° | 180.0° |
| C33 | C32 | C37 | H53 | 53.5° | 60.0° |
| C33 | C32 | N9 | C27 | 107.8° | 84.9° |
| C37 | C32 | C33 | C34 | 174.6° | 175.0° |
| C37 | C32 | C33 | H44 | 53.3° | 65.0° |
| C37 | C32 | C33 | H45 | 64.1° | 55.0° |
| C32 | C37 | O7 | C38 | 123.0° | 120.0° |
| C32 | C37 | O7 | H53 | 119.2° | 120.0° |
| C32 | C37 | C38 | H53 | 117.8° | 119.9° |
| C32 | C37 | O7 | H54 | 180.0° | 59.9° |
| C32 | C37 | C38 | C39 | 79.0° | 175.0° |
| C32 | C37 | C38 | H55 | 160.8° | 65.0° |
| C32 | C37 | C38 | H56 | 41.2° | 55.0° |
| C37 | C32 | N9 | C27 | 124.8° | 155.0° |
| H43 | C32 | C33 | C34 | 69.9° | 55.0° |
| H43 | C32 | C33 | H44 | 168.8° | 175.0° |
| H43 | C32 | C33 | H45 | 51.4° | 65.0° |
| H43 | C32 | C37 | O7 | 177.4° | 180.0° |
| H43 | C32 | C37 | C38 | 55.4° | 60.0° |
| H43 | C32 | C37 | H53 | 62.4° | 59.9° |
| H43 | C32 | N9 | C27 | 9.5° | 35.0° |
| C34 | C33 | H44 | H45 | 115.9° | 120.0° |
| C33 | C34 | C35 | C36 | 124.1° | 120.0° |
| C33 | C34 | C35 | H46 | 119.8° | 120.0° |
| C33 | C34 | C36 | H46 | 120.8° | 120.0° |
| C33 | C34 | C35 | H47 | 180.0° | 60.0° |
| C33 | C34 | C35 | H48 | 60.0° | 180.0° |
| C33 | C34 | C35 | H49 | 60.0° | 60.0° |
| C33 | C34 | C36 | H50 | 180.0° | 60.0° |
| C33 | C34 | C36 | H51 | 60.0° | 59.9° |
| C33 | C34 | C36 | H52 | 60.0° | 180.0° |
| H44 | C33 | C34 | C35 | 44.9° | 55.0° |
| H44 | C33 | C34 | C36 | 164.9° | 175.0° |
| H44 | C33 | C34 | H46 | 74.7° | 65.1° |
| H45 | C33 | C34 | C35 | 72.5° | 65.0° |
| H45 | C33 | C34 | C36 | 47.5° | 55.0° |
| H45 | C33 | C34 | H46 | 167.8° | 175.0° |
| C35 | C34 | C36 | H46 | 116.3° | 120.0° |
| C34 | C35 | H47 | H48 | 120.0° | 120.0° |
| C34 | C35 | H47 | H49 | 120.0° | 120.1° |
| C34 | C35 | H48 | H49 | 120.0° | 120.1° |
| C35 | C34 | C36 | H50 | 57.1° | 60.0° |
| C35 | C34 | C36 | H51 | 62.9° | 179.9° |
| C35 | C34 | C36 | H52 | 177.1° | 60.0° |
| C36 | C34 | C35 | H47 | 55.8° | 59.9° |
| C36 | C34 | C35 | H48 | 175.9° | 60.0° |
| C36 | C34 | C35 | H49 | 64.1° | 180.0° |
| C34 | C36 | H50 | H51 | 120.0° | 119.9° |
| C34 | C36 | H50 | H52 | 120.0° | 120.0° |
| C34 | C36 | H51 | H52 | 120.0° | 120.0° |
| H46 | C34 | C35 | H47 | 60.2° | 180.0° |
| H46 | C34 | C35 | H48 | 59.8° | 60.0° |
| H46 | C34 | C35 | H49 | 179.8° | 60.0° |
| H46 | C34 | C36 | H50 | 59.2° | 180.0° |
| H46 | C34 | C36 | H51 | 179.2° | 60.0° |
| H46 | C34 | C36 | H52 | 60.8° | 60.0° |
| H47 | C35 | H48 | H49 | 120.0° | 120.0° |
| H50 | C36 | H51 | H52 | 119.9° | 120.0° |
| O7 | C37 | C38 | H53 | 118.9° | 120.1° |
| O7 | C37 | C38 | C39 | 157.7° | 65.0° |
| O7 | C37 | C38 | H55 | 37.5° | 54.9° |
| O7 | C37 | C38 | H56 | 82.1° | 175.0° |
| C38 | C37 | O7 | H54 | 56.9° | 60.0° |
| C37 | C38 | C39 | H55 | 120.2° | 120.0° |
| C37 | C38 | C39 | H56 | 120.2° | 120.1° |
| C37 | C38 | H55 | H56 | 119.4° | 120.1° |
| C37 | C38 | C39 | O8 | 66.9° | 0.1° |
| C37 | C38 | C39 | N10 | 112.7° | 180.0° |
| H53 | C37 | O7 | H54 | 60.9° | 180.0° |
| H53 | C37 | C38 | C39 | 38.7° | 55.1° |
| H53 | C37 | C38 | H55 | 81.4° | 175.0° |
| H53 | C37 | C38 | H56 | 159.0° | 65.0° |
| C39 | C38 | H55 | H56 | 119.4° | 120.0° |
| C38 | C39 | O8 | N10 | 179.6° | 179.9° |
| C38 | C39 | N10 | C40 | 164.1° | 179.9° |
| C38 | C39 | N10 | H57 | 15.9° | 0.0° |
| H55 | C38 | C39 | O8 | 172.9° | 120.0° |
| H55 | C38 | C39 | N10 | 7.5° | 60.0° |
| H56 | C38 | C39 | O8 | 53.3° | 120.0° |
| H56 | C38 | C39 | N10 | 127.1° | 59.9° |
| O8 | C39 | N10 | C40 | 16.4° | 0.0° |
| O8 | C39 | N10 | H57 | 163.6° | 179.9° |
| C40 | N10 | H57 | C39 | 180.0° | 179.9° |
| N10 | C40 | C41 | C42 | 119.8° | 120.0° |
| N10 | C40 | C41 | H58 | 120.0° | 120.0° |
| N10 | C40 | C42 | H58 | 119.6° | 120.1° |
| N10 | C40 | C41 | O9 | 40.2° | 0.0° |
| N10 | C40 | C42 | C43 | 70.7° | 65.0° |
| N10 | C40 | C42 | H59 | 49.8° | 55.0° |
| N10 | C40 | C42 | H60 | 168.9° | 175.0° |
| N10 | C40 | C41 | N11 | 139.5° | 180.0° |
| H57 | N10 | C40 | C41 | 100.6° | 25.0° |
| H57 | N10 | C40 | C42 | 20.4° | 95.0° |
| H57 | N10 | C40 | H58 | 139.7° | 144.9° |
| C41 | C40 | C42 | H58 | 120.1° | 120.0° |
| C40 | C41 | O9 | N11 | 179.7° | 179.9° |
| C41 | C40 | C42 | C43 | 169.1° | 175.0° |
| C41 | C40 | C42 | H59 | 70.5° | 65.0° |
| C41 | C40 | C42 | H60 | 48.6° | 55.0° |
| C40 | C41 | N11 | C46 | 129.9° | 180.0° |
| C40 | C41 | N11 | H68 | 50.1° | 0.0° |
| C41 | C40 | N10 | C39 | 79.4° | 155.0° |
| C42 | C40 | C41 | O9 | 79.6° | 119.9° |
| C40 | C42 | C43 | H59 | 120.4° | 120.1° |
| C40 | C42 | C43 | H60 | 120.4° | 120.0° |
| C40 | C42 | H59 | H60 | 118.7° | 120.1° |
| C40 | C42 | C43 | C44 | 156.1° | 175.0° |
| C40 | C42 | C43 | C45 | 74.4° | 64.9° |
| C40 | C42 | C43 | H61 | 41.6° | 55.0° |
| C42 | C40 | N10 | C39 | 159.6° | 85.0° |
| C42 | C40 | C41 | N11 | 100.7° | 60.0° |
| H58 | C40 | C41 | O9 | 160.2° | 120.1° |
| H58 | C40 | C42 | C43 | 48.9° | 55.0° |
| H58 | C40 | C42 | H59 | 169.4° | 175.0° |
| H58 | C40 | C42 | H60 | 71.5° | 64.9° |
| H58 | C40 | N10 | C39 | 40.3° | 35.0° |
| H58 | C40 | C41 | N11 | 19.5° | 60.0° |
| O9 | C41 | N11 | C46 | 49.8° | 0.0° |
| O9 | C41 | N11 | H68 | 130.2° | 180.0° |
| C43 | C42 | H59 | H60 | 118.7° | 119.9° |
| C42 | C43 | C44 | C45 | 131.6° | 120.0° |
| C42 | C43 | C44 | H61 | 114.5° | 120.0° |
| C42 | C43 | C45 | H61 | 116.0° | 120.0° |
| C42 | C43 | C44 | H62 | 180.0° | 60.0° |
| C42 | C43 | C44 | H63 | 60.0° | 180.0° |
| C42 | C43 | C44 | H64 | 60.0° | 60.0° |
| C42 | C43 | C45 | H65 | 180.0° | 60.0° |
| C42 | C43 | C45 | H66 | 60.0° | 59.9° |
| C42 | C43 | C45 | H67 | 60.0° | 180.0° |
| H59 | C42 | C43 | C44 | 35.6° | 54.9° |
| H59 | C42 | C43 | C45 | 165.1° | 175.0° |
| H59 | C42 | C43 | H61 | 78.8° | 65.0° |
| H60 | C42 | C43 | C44 | 83.5° | 65.0° |
| H60 | C42 | C43 | C45 | 46.0° | 55.1° |
| H60 | C42 | C43 | H61 | 162.0° | 175.0° |
| C44 | C43 | C45 | H61 | 113.8° | 120.0° |
| C43 | C44 | H62 | H63 | 120.0° | 120.0° |
| C43 | C44 | H62 | H64 | 120.0° | 120.0° |
| C43 | C44 | H63 | H64 | 120.0° | 120.0° |
| C44 | C43 | C45 | H65 | 49.8° | 60.0° |
| C44 | C43 | C45 | H66 | 70.2° | 180.0° |
| C44 | C43 | C45 | H67 | 169.8° | 59.9° |
| C45 | C43 | C44 | H62 | 48.4° | 60.0° |
| C45 | C43 | C44 | H63 | 168.4° | 59.9° |
| C45 | C43 | C44 | H64 | 71.6° | 180.0° |
| C43 | C45 | H65 | H66 | 120.0° | 120.0° |
| C43 | C45 | H65 | H67 | 120.0° | 120.0° |
| C43 | C45 | H66 | H67 | 120.0° | 120.1° |
| H61 | C43 | C44 | H62 | 65.5° | NaN° |
| H61 | C43 | C44 | H63 | 54.5° | 60.1° |
| H61 | C43 | C44 | H64 | 174.5° | 60.0° |
| H61 | C43 | C45 | H65 | 64.0° | 180.0° |
| H61 | C43 | C45 | H66 | 176.0° | 60.0° |
| H61 | C43 | C45 | H67 | 56.0° | 60.0° |
| H62 | C44 | H63 | H64 | 120.0° | 120.0° |
| H65 | C45 | H66 | H67 | 120.0° | 120.0° |
| C46 | N11 | H68 | C41 | 179.9° | 180.0° |
| N11 | C46 | C47 | C48 | 90.0° | 120.0° |
| N11 | C46 | C47 | H69 | 90.0° | 120.0° |
| N11 | C46 | C48 | H69 | 90.0° | 120.0° |
| N11 | C46 | C47 | O10 | 90.0° | 0.0° |
| N11 | C46 | C47 | O11 | 90.0° | 180.0° |
| N11 | C46 | C48 | C49 | 90.0° | 65.0° |
| N11 | C46 | C48 | H70 | 90.0° | 175.0° |
| N11 | C46 | C48 | H71 | 90.0° | 55.0° |
| H68 | N11 | C46 | C47 | 90.0° | 95.0° |
| H68 | N11 | C46 | C48 | 90.0° | 25.0° |
| H68 | N11 | C46 | H69 | 90.0° | 145.0° |
| C47 | C46 | C48 | H69 | 90.0° | 120.0° |
| C46 | C47 | O10 | O11 | 90.0° | 180.0° |
| C47 | C46 | C48 | C49 | 90.0° | 175.0° |
| C47 | C46 | C48 | H70 | 90.0° | 55.0° |
| C47 | C46 | C48 | H71 | 90.0° | 65.0° |
| C46 | C47 | O11 | H77 | 90.0° | 180.0° |
| C47 | C46 | N11 | C41 | 90.0° | 85.0° |
| C48 | C46 | C47 | O10 | 90.0° | 120.0° |
| C48 | C46 | C47 | O11 | 90.0° | 60.0° |
| C46 | C48 | C49 | H70 | 90.0° | 120.0° |
| C46 | C48 | C49 | H71 | 90.0° | 120.0° |
| C46 | C48 | H70 | H71 | 90.0° | 120.1° |
| C46 | C48 | C49 | C50 | 90.0° | 90.0° |
| C46 | C48 | C49 | C51 | 90.0° | 90.3° |
| C48 | C46 | N11 | C41 | 90.0° | 155.0° |
| H69 | C46 | C47 | O10 | 90.0° | 120.0° |
| H69 | C46 | C47 | O11 | 90.0° | 60.0° |
| H69 | C46 | C48 | C49 | 90.0° | 55.0° |
| H69 | C46 | C48 | H70 | 90.0° | 65.0° |
| H69 | C46 | C48 | H71 | 90.0° | 175.0° |
| H69 | C46 | N11 | C41 | 90.0° | 35.0° |
| O10 | C47 | O11 | H77 | 90.0° | 0.0° |
| C49 | C48 | H70 | H71 | 90.0° | 120.0° |
| C48 | C49 | C50 | C51 | 90.0° | 179.7° |
| C48 | C49 | C50 | C52 | 90.0° | 180.0° |
| C48 | C49 | C50 | H72 | 90.0° | 0.0° |
| C48 | C49 | C51 | C53 | 90.0° | 180.0° |
| C48 | C49 | C51 | H73 | 90.0° | 0.0° |
| H70 | C48 | C49 | C50 | 90.0° | 30.0° |
| H70 | C48 | C49 | C51 | 90.0° | 149.7° |
| H71 | C48 | C49 | C50 | 90.0° | 150.0° |
| H71 | C48 | C49 | C51 | 90.0° | 29.7° |
| C49 | C50 | C52 | H72 | 90.0° | 180.0° |
| C50 | C49 | C51 | C53 | 90.0° | 0.3° |
| C50 | C49 | C51 | H73 | 90.0° | 179.7° |
| C49 | C50 | C52 | C54 | 90.0° | 0.0° |
| C49 | C50 | C52 | H74 | 90.0° | 179.9° |
| C51 | C49 | C50 | C52 | 90.0° | 0.3° |
| C51 | C49 | C50 | H72 | 90.0° | 179.7° |
| C49 | C51 | C53 | H73 | 90.0° | 180.0° |
| C49 | C51 | C53 | C54 | 90.0° | 0.0° |
| C49 | C51 | C53 | H75 | 90.0° | 180.0° |
| C50 | C52 | C54 | H74 | 90.0° | 179.9° |
| C50 | C52 | C54 | C53 | 90.0° | 0.2° |
| C50 | C52 | C54 | H76 | 90.0° | 180.0° |
| H72 | C50 | C52 | C54 | 90.0° | 180.0° |
| H72 | C50 | C52 | H74 | 90.0° | 0.1° |
| C51 | C53 | C54 | C52 | 90.0° | 0.2° |
| C51 | C53 | C54 | H75 | 90.0° | 180.0° |
| C51 | C53 | C54 | H76 | 90.0° | 180.0° |
| H73 | C51 | C53 | C54 | 90.0° | 180.0° |
| H73 | C51 | C53 | H75 | 90.0° | 0.0° |
| C52 | C54 | C53 | H76 | 90.0° | 179.8° |
| C52 | C54 | C53 | H75 | 90.0° | 179.8° |
| H74 | C52 | C54 | C53 | 90.0° | 179.8° |
| H74 | C52 | C54 | H76 | 90.0° | 0.0° |
| H75 | C53 | C54 | H76 | 90.0° | 0.1° |
