PRD_000103
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| N3 | C7 | sing | 1.48Å | 1.45Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å | |
| N4 | H25 | sing | 1.01Å | 1.00Å | |
| N4 | H26 | sing | 1.01Å | 1.00Å | |
| N5 | C13 | sing | 1.48Å | 1.46Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.34Å | 1.35Å | Aromatic |
| C16 | C18 | sing | 1.47Å | 1.46Å | Aromatic |
| C17 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C19 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C22 | doub | 1.37Å | 1.41Å | Aromatic |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| N7 | C24 | sing | 1.48Å | 1.46Å | |
| N7 | H37 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | O4 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.34Å | 1.35Å | Aromatic |
| C27 | C29 | sing | 1.47Å | 1.46Å | Aromatic |
| C28 | N8 | sing | 1.37Å | 1.38Å | Aromatic |
| C28 | H41 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.41Å | 1.43Å | Aromatic |
| C29 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| N8 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | H42 | sing | 0.97Å | 1.00Å | |
| C30 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | C33 | doub | 1.37Å | 1.41Å | Aromatic |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C32 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | H44 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C33 | H45 | sing | 1.08Å | 1.08Å | |
| C34 | H46 | sing | 1.08Å | 1.08Å | |
| N9 | C35 | sing | 1.48Å | 1.47Å | |
| N9 | H47 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | O5 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.53Å | 1.56Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C39 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | H54 | sing | 1.09Å | 1.10Å | |
| C40 | N10 | sing | 1.47Å | 1.47Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| N10 | H57 | sing | 1.01Å | 1.00Å | |
| N10 | H58 | sing | 1.01Å | 1.00Å | |
| N10 | H59 | sing | 1.01Å | 1.00Å | |
| N11 | C41 | sing | 1.48Å | 1.46Å | |
| N11 | H60 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.54Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H61 | sing | 1.09Å | 1.10Å | |
| C42 | O6 | doub | 1.21Å | 1.23Å | |
| C43 | C44 | sing | 1.51Å | 1.52Å | |
| C43 | H62 | sing | 1.09Å | 1.10Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | doub | 1.38Å | 1.41Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.41Å | Aromatic |
| C45 | C47 | sing | 1.38Å | 1.41Å | Aromatic |
| C45 | H64 | sing | 1.08Å | 1.08Å | |
| C46 | C48 | doub | 1.38Å | 1.41Å | Aromatic |
| C46 | H65 | sing | 1.08Å | 1.08Å | |
| C47 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | H66 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | H67 | sing | 1.08Å | 1.08Å | |
| C49 | H68 | sing | 1.08Å | 1.08Å | |
| N1 | C42 | sing | 1.37Å | 1.35Å | |
| C2 | N3 | sing | 1.36Å | 1.34Å | |
| C8 | N5 | sing | 1.37Å | 1.35Å | |
| C14 | N7 | sing | 1.36Å | 1.34Å | |
| C25 | N9 | sing | 1.37Å | 1.35Å | |
| C36 | N11 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 116.7° | 122.6° |
| N1 | C1 | C2 | 114.7° | 108.5° |
| N1 | C1 | C3 | 111.2° | 109.6° |
| N1 | C1 | H2 | 107.7° | 109.7° |
| C1 | N1 | C42 | 126.6° | 114.8° |
| H1 | N1 | C42 | 116.7° | 122.6° |
| C2 | C1 | C3 | 109.0° | 109.6° |
| C2 | C1 | H2 | 107.0° | 109.6° |
| C1 | C2 | O1 | 119.8° | 120.4° |
| C1 | C2 | N3 | 116.4° | 119.1° |
| C3 | C1 | H2 | 106.8° | 109.8° |
| C1 | C3 | C4 | 114.8° | 109.5° |
| C1 | C3 | H3 | 108.2° | 109.5° |
| C1 | C3 | H4 | 108.1° | 109.5° |
| O1 | C2 | N3 | 123.8° | 120.5° |
| C4 | C3 | H3 | 108.1° | 109.5° |
| C4 | C3 | H4 | 108.1° | 109.5° |
| C3 | C4 | C5 | 111.4° | 109.5° |
| C3 | C4 | H5 | 109.0° | 109.5° |
| C3 | C4 | H6 | 109.0° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| C5 | C4 | H5 | 109.0° | 109.4° |
| C5 | C4 | H6 | 109.0° | 109.5° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| C6 | C5 | H7 | 109.4° | 109.4° |
| C6 | C5 | H8 | 109.4° | 109.5° |
| C5 | C6 | N2 | 111.5° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| N2 | C6 | H9 | 109.0° | 109.5° |
| N2 | C6 | H10 | 108.9° | 109.4° |
| C6 | N2 | H11 | 109.5° | 109.5° |
| C6 | N2 | H12 | 109.5° | 109.5° |
| C6 | N2 | H13 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H11 | N2 | H12 | 109.4° | 109.4° |
| H11 | N2 | H13 | 109.4° | 109.5° |
| H12 | N2 | H13 | 109.5° | 109.5° |
| C7 | N3 | H14 | 117.3° | 121.8° |
| N3 | C7 | C8 | 112.8° | 108.8° |
| N3 | C7 | C9 | 107.6° | 109.6° |
| N3 | C7 | H15 | 109.3° | 109.6° |
| C7 | N3 | C2 | 125.5° | 116.3° |
| H14 | N3 | C2 | 117.2° | 121.9° |
| C8 | C7 | C9 | 110.9° | 109.6° |
| C8 | C7 | H15 | 108.1° | 109.6° |
| C7 | C8 | O2 | 117.9° | 120.7° |
| C7 | C8 | N5 | 120.4° | 118.6° |
| C9 | C7 | H15 | 108.1° | 109.7° |
| C7 | C9 | C10 | 112.6° | 109.5° |
| C7 | C9 | H16 | 108.7° | 109.5° |
| C7 | C9 | H17 | 108.7° | 109.5° |
| O2 | C8 | N5 | 121.7° | 120.7° |
| C10 | C9 | H16 | 108.7° | 109.4° |
| C10 | C9 | H17 | 108.7° | 109.5° |
| C9 | C10 | C11 | 111.2° | 109.5° |
| C9 | C10 | H18 | 109.0° | 109.4° |
| C9 | C10 | H19 | 109.0° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| C11 | C10 | H18 | 109.1° | 109.5° |
| C11 | C10 | H19 | 109.0° | 109.5° |
| C10 | C11 | C12 | 109.7° | 109.5° |
| C10 | C11 | H20 | 109.4° | 109.4° |
| C10 | C11 | H21 | 109.4° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| C12 | C11 | H20 | 109.4° | 109.5° |
| C12 | C11 | H21 | 109.4° | 109.5° |
| C11 | C12 | N4 | 111.5° | 109.5° |
| C11 | C12 | H22 | 109.0° | 109.5° |
| C11 | C12 | H23 | 109.0° | 109.5° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| N4 | C12 | H22 | 108.9° | 109.4° |
| N4 | C12 | H23 | 109.0° | 109.5° |
| C12 | N4 | H24 | 109.5° | 109.4° |
| C12 | N4 | H25 | 109.5° | 109.5° |
| C12 | N4 | H26 | 109.4° | 109.4° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H24 | N4 | H25 | 109.5° | 109.5° |
| H24 | N4 | H26 | 109.5° | 109.5° |
| H25 | N4 | H26 | 109.5° | 109.5° |
| C13 | N5 | H27 | 118.6° | 122.6° |
| N5 | C13 | C14 | 107.3° | 108.5° |
| N5 | C13 | C15 | 111.6° | 109.7° |
| N5 | C13 | H28 | 109.4° | 109.6° |
| C13 | N5 | C8 | 122.8° | 114.7° |
| H27 | N5 | C8 | 118.6° | 122.6° |
| C14 | C13 | C15 | 111.8° | 109.7° |
| C14 | C13 | H28 | 108.5° | 109.7° |
| C13 | C14 | O3 | 120.2° | 120.5° |
| C13 | C14 | N7 | 116.1° | 119.0° |
| C15 | C13 | H28 | 108.2° | 109.8° |
| C13 | C15 | C16 | 116.4° | 109.5° |
| C13 | C15 | H29 | 107.7° | 109.5° |
| C13 | C15 | H30 | 107.7° | 109.5° |
| O3 | C14 | N7 | 123.7° | 120.5° |
| C16 | C15 | H29 | 107.7° | 109.5° |
| C16 | C15 | H30 | 107.7° | 109.4° |
| C15 | C16 | C17 | 124.7° | 126.5° |
| C15 | C16 | C18 | 129.4° | 126.5° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| C17 | C16 | C18 | 105.6° | 107.0° |
| C16 | C17 | N6 | 110.0° | 109.9° |
| C16 | C17 | H31 | 125.0° | 125.0° |
| C16 | C18 | C19 | 108.1° | 106.0° |
| C16 | C18 | C20 | 134.9° | 134.1° |
| N6 | C17 | H31 | 125.0° | 125.1° |
| C17 | N6 | C19 | 111.4° | 109.9° |
| C17 | N6 | H32 | 124.3° | 125.1° |
| C19 | C18 | C20 | 117.0° | 119.9° |
| C18 | C19 | N6 | 104.5° | 107.2° |
| C18 | C19 | C21 | 122.5° | 119.3° |
| C18 | C20 | C22 | 120.6° | 119.7° |
| C18 | C20 | H33 | 119.7° | 120.1° |
| C19 | N6 | H32 | 124.3° | 125.1° |
| N6 | C19 | C21 | 133.0° | 133.5° |
| C19 | C21 | C23 | 119.0° | 119.8° |
| C19 | C21 | H34 | 120.5° | 120.1° |
| C22 | C20 | H33 | 119.7° | 120.1° |
| C20 | C22 | C23 | 120.9° | 120.6° |
| C20 | C22 | H35 | 119.6° | 119.7° |
| C23 | C21 | H34 | 120.5° | 120.1° |
| C21 | C23 | C22 | 119.8° | 120.6° |
| C21 | C23 | H36 | 120.1° | 119.7° |
| C23 | C22 | H35 | 119.5° | 119.7° |
| C22 | C23 | H36 | 120.1° | 119.7° |
| C24 | N7 | H37 | 117.8° | 121.9° |
| N7 | C24 | C25 | 110.9° | 108.8° |
| N7 | C24 | C26 | 108.2° | 109.6° |
| N7 | C24 | H38 | 108.0° | 109.6° |
| C24 | N7 | C14 | 124.4° | 116.2° |
| H37 | N7 | C14 | 117.8° | 121.9° |
| C25 | C24 | C26 | 115.3° | 109.6° |
| C25 | C24 | H38 | 107.0° | 109.6° |
| C24 | C25 | O4 | 119.1° | 120.7° |
| C24 | C25 | N9 | 118.8° | 118.6° |
| C26 | C24 | H38 | 107.1° | 109.7° |
| C24 | C26 | C27 | 115.1° | 109.5° |
| C24 | C26 | H39 | 108.1° | 109.4° |
| C24 | C26 | H40 | 108.1° | 109.5° |
| O4 | C25 | N9 | 122.1° | 120.7° |
| C27 | C26 | H39 | 108.0° | 109.5° |
| C27 | C26 | H40 | 108.0° | 109.5° |
| C26 | C27 | C28 | 125.1° | 126.5° |
| C26 | C27 | C29 | 129.7° | 126.5° |
| H39 | C26 | H40 | 109.5° | 109.4° |
| C28 | C27 | C29 | 105.1° | 107.0° |
| C27 | C28 | N8 | 110.3° | 110.0° |
| C27 | C28 | H41 | 124.9° | 125.0° |
| C27 | C29 | C30 | 108.9° | 106.0° |
| C27 | C29 | C31 | 134.1° | 134.1° |
| N8 | C28 | H41 | 124.8° | 125.0° |
| C28 | N8 | C30 | 111.4° | 109.8° |
| C28 | N8 | H42 | 124.3° | 125.1° |
| C30 | C29 | C31 | 117.0° | 119.9° |
| C29 | C30 | N8 | 104.3° | 107.1° |
| C29 | C30 | C32 | 122.4° | 119.3° |
| C29 | C31 | C33 | 121.3° | 119.8° |
| C29 | C31 | H43 | 119.4° | 120.1° |
| C30 | N8 | H42 | 124.3° | 125.0° |
| N8 | C30 | C32 | 133.4° | 133.5° |
| C30 | C32 | C34 | 119.1° | 119.8° |
| C30 | C32 | H44 | 120.5° | 120.1° |
| C33 | C31 | H43 | 119.3° | 120.2° |
| C31 | C33 | C34 | 120.4° | 120.5° |
| C31 | C33 | H45 | 119.8° | 119.8° |
| C34 | C32 | H44 | 120.4° | 120.1° |
| C32 | C34 | C33 | 119.8° | 120.7° |
| C32 | C34 | H46 | 120.1° | 119.6° |
| C34 | C33 | H45 | 119.8° | 119.7° |
| C33 | C34 | H46 | 120.1° | 119.7° |
| C35 | N9 | H47 | 117.9° | 122.6° |
| N9 | C35 | C36 | 112.9° | 108.5° |
| N9 | C35 | C37 | 111.9° | 109.6° |
| N9 | C35 | H48 | 107.7° | 109.6° |
| C35 | N9 | C25 | 124.3° | 114.8° |
| H47 | N9 | C25 | 117.9° | 122.7° |
| C36 | C35 | C37 | 110.1° | 109.6° |
| C36 | C35 | H48 | 106.8° | 109.6° |
| C35 | C36 | O5 | 121.6° | 120.5° |
| C35 | C36 | N11 | 115.5° | 119.1° |
| C37 | C35 | H48 | 107.0° | 109.8° |
| C35 | C37 | C38 | 114.6° | 109.4° |
| C35 | C37 | H49 | 108.2° | 109.5° |
| C35 | C37 | H50 | 108.2° | 109.4° |
| O5 | C36 | N11 | 122.9° | 120.4° |
| C38 | C37 | H49 | 108.2° | 109.5° |
| C38 | C37 | H50 | 108.1° | 109.5° |
| C37 | C38 | C39 | 114.3° | 109.4° |
| C37 | C38 | H51 | 108.3° | 109.5° |
| C37 | C38 | H52 | 108.2° | 109.5° |
| H49 | C37 | H50 | 109.5° | 109.4° |
| C39 | C38 | H51 | 108.2° | 109.5° |
| C39 | C38 | H52 | 108.2° | 109.5° |
| C38 | C39 | C40 | 114.6° | 109.5° |
| C38 | C39 | H53 | 108.2° | 109.4° |
| C38 | C39 | H54 | 108.2° | 109.5° |
| H51 | C38 | H52 | 109.5° | 109.5° |
| C40 | C39 | H53 | 108.2° | 109.5° |
| C40 | C39 | H54 | 108.2° | 109.5° |
| C39 | C40 | N10 | 110.4° | 109.5° |
| C39 | C40 | H55 | 109.3° | 109.5° |
| C39 | C40 | H56 | 109.2° | 109.5° |
| H53 | C39 | H54 | 109.5° | 109.5° |
| N10 | C40 | H55 | 109.2° | 109.5° |
| N10 | C40 | H56 | 109.2° | 109.4° |
| C40 | N10 | H57 | 109.5° | 109.5° |
| C40 | N10 | H58 | 109.5° | 109.5° |
| C40 | N10 | H59 | 109.4° | 109.5° |
| H55 | C40 | H56 | 109.4° | 109.4° |
| H57 | N10 | H58 | 109.5° | 109.5° |
| H57 | N10 | H59 | 109.5° | 109.4° |
| H58 | N10 | H59 | 109.5° | 109.5° |
| C41 | N11 | H60 | 116.5° | 121.9° |
| N11 | C41 | C42 | 110.9° | 108.9° |
| N11 | C41 | C43 | 110.0° | 109.6° |
| N11 | C41 | H61 | 108.2° | 109.6° |
| C41 | N11 | C36 | 126.9° | 116.3° |
| H60 | N11 | C36 | 116.5° | 121.8° |
| C42 | C41 | C43 | 113.0° | 109.4° |
| C42 | C41 | H61 | 107.3° | 109.7° |
| C41 | C42 | O6 | 119.8° | 120.7° |
| C41 | C42 | N1 | 116.9° | 118.6° |
| C43 | C41 | H61 | 107.3° | 109.7° |
| C41 | C43 | C44 | 117.0° | 109.5° |
| C41 | C43 | H62 | 107.5° | 109.4° |
| C41 | C43 | H63 | 107.5° | 109.4° |
| O6 | C42 | N1 | 123.2° | 120.7° |
| C44 | C43 | H62 | 107.5° | 109.5° |
| C44 | C43 | H63 | 107.5° | 109.4° |
| C43 | C44 | C45 | 120.3° | 120.0° |
| C43 | C44 | C46 | 120.2° | 120.0° |
| H62 | C43 | H63 | 109.5° | 109.5° |
| C45 | C44 | C46 | 119.4° | 120.0° |
| C44 | C45 | C47 | 120.4° | 120.0° |
| C44 | C45 | H64 | 119.8° | 120.0° |
| C44 | C46 | C48 | 120.1° | 120.0° |
| C44 | C46 | H65 | 119.9° | 120.0° |
| C47 | C45 | H64 | 119.8° | 120.1° |
| C45 | C47 | C49 | 120.0° | 120.1° |
| C45 | C47 | H66 | 120.0° | 119.9° |
| C48 | C46 | H65 | 119.9° | 120.0° |
| C46 | C48 | C49 | 120.2° | 120.0° |
| C46 | C48 | H67 | 119.9° | 120.0° |
| C49 | C47 | H66 | 120.0° | 120.0° |
| C47 | C49 | C48 | 119.9° | 120.0° |
| C47 | C49 | H68 | 120.1° | 120.1° |
| C49 | C48 | H67 | 119.9° | 120.0° |
| C48 | C49 | H68 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C42 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 125.4° | 119.7° |
| N1 | C1 | C2 | H2 | 119.4° | 119.7° |
| N1 | C1 | C3 | H2 | 117.3° | 120.6° |
| N1 | C1 | C2 | O1 | 131.2° | 23.7° |
| N1 | C1 | C3 | C4 | 39.7° | 51.9° |
| N1 | C1 | C3 | H3 | 81.1° | 68.1° |
| N1 | C1 | C3 | H4 | 160.4° | 171.9° |
| C1 | N1 | C42 | C41 | 167.8° | 179.6° |
| C1 | N1 | C42 | O6 | 9.9° | 0.0° |
| N1 | C1 | C2 | N3 | 48.3° | 156.3° |
| H1 | N1 | C1 | C2 | 135.6° | 90.0° |
| H1 | N1 | C1 | C3 | 11.3° | 150.3° |
| H1 | N1 | C1 | H2 | 105.4° | 29.6° |
| H1 | N1 | C42 | C41 | 12.2° | 0.7° |
| H1 | N1 | C42 | O6 | 170.1° | 179.6° |
| C2 | C1 | C3 | H2 | 115.3° | 120.4° |
| C1 | C2 | O1 | N3 | 179.5° | 180.0° |
| C2 | C1 | C3 | C4 | 167.1° | 170.9° |
| C2 | C1 | C3 | H3 | 46.3° | 50.9° |
| C2 | C1 | C3 | H4 | 72.1° | 69.0° |
| C1 | C2 | N3 | C7 | 173.0° | 179.8° |
| C1 | C2 | N3 | H14 | 7.0° | 0.2° |
| C2 | C1 | N1 | C42 | 44.4° | 90.3° |
| C3 | C1 | C2 | O1 | 103.4° | 143.4° |
| C1 | C3 | C4 | H3 | 120.8° | 120.0° |
| C1 | C3 | C4 | H4 | 120.8° | 120.1° |
| C1 | C3 | H3 | H4 | 117.6° | 120.0° |
| C1 | C3 | C4 | C5 | 168.9° | 180.0° |
| C1 | C3 | C4 | H5 | 48.5° | 60.0° |
| C1 | C3 | C4 | H6 | 70.9° | 60.0° |
| C3 | C1 | N1 | C42 | 168.7° | 29.4° |
| C3 | C1 | C2 | N3 | 77.1° | 36.6° |
| H2 | C1 | C2 | O1 | 11.8° | 96.0° |
| H2 | C1 | C3 | C4 | 77.6° | 68.7° |
| H2 | C1 | C3 | H3 | 161.6° | 171.3° |
| H2 | C1 | C3 | H4 | 43.2° | 51.4° |
| H2 | C1 | N1 | C42 | 74.6° | 150.1° |
| H2 | C1 | C2 | N3 | 167.7° | 84.0° |
| O1 | C2 | N3 | C7 | 7.5° | 0.2° |
| O1 | C2 | N3 | H14 | 172.5° | 179.8° |
| C4 | C3 | H3 | H4 | 117.6° | 120.0° |
| C3 | C4 | C5 | H5 | 120.3° | 120.0° |
| C3 | C4 | C5 | H6 | 120.3° | 120.0° |
| C3 | C4 | H5 | H6 | 119.1° | 120.0° |
| C3 | C4 | C5 | C6 | 177.3° | 180.0° |
| C3 | C4 | C5 | H7 | 57.2° | 60.0° |
| C3 | C4 | C5 | H8 | 62.7° | 60.0° |
| H3 | C3 | C4 | C5 | 70.4° | 60.0° |
| H3 | C3 | C4 | H5 | 169.3° | 180.0° |
| H3 | C3 | C4 | H6 | 49.9° | 60.0° |
| H4 | C3 | C4 | C5 | 48.1° | 59.9° |
| H4 | C3 | C4 | H5 | 72.2° | 60.0° |
| H4 | C3 | C4 | H6 | 168.3° | 180.0° |
| C5 | C4 | H5 | H6 | 119.1° | 120.0° |
| C4 | C5 | C6 | H7 | 120.1° | 120.0° |
| C4 | C5 | C6 | H8 | 120.1° | 120.0° |
| C4 | C5 | H7 | H8 | 119.8° | 120.0° |
| C4 | C5 | C6 | N2 | 176.4° | 180.0° |
| C4 | C5 | C6 | H9 | 56.1° | 60.0° |
| C4 | C5 | C6 | H10 | 63.3° | 60.0° |
| H5 | C4 | C5 | C6 | 62.4° | 60.0° |
| H5 | C4 | C5 | H7 | 177.5° | 179.9° |
| H5 | C4 | C5 | H8 | 57.6° | 60.0° |
| H6 | C4 | C5 | C6 | 57.0° | 60.0° |
| H6 | C4 | C5 | H7 | 63.1° | 60.0° |
| H6 | C4 | C5 | H8 | 177.0° | 180.0° |
| C6 | C5 | H7 | H8 | 119.8° | 120.0° |
| C5 | C6 | N2 | H9 | 120.3° | 120.0° |
| C5 | C6 | N2 | H10 | 120.3° | 120.0° |
| C5 | C6 | H9 | H10 | 119.1° | 120.0° |
| C5 | C6 | N2 | H11 | 180.0° | 60.0° |
| C5 | C6 | N2 | H12 | 60.0° | 179.9° |
| C5 | C6 | N2 | H13 | 60.0° | 60.0° |
| H7 | C5 | C6 | N2 | 63.6° | 60.0° |
| H7 | C5 | C6 | H9 | 176.1° | 180.0° |
| H7 | C5 | C6 | H10 | 56.8° | 60.0° |
| H8 | C5 | C6 | N2 | 56.3° | 60.0° |
| H8 | C5 | C6 | H9 | 64.0° | 60.0° |
| H8 | C5 | C6 | H10 | 176.6° | 180.0° |
| N2 | C6 | H9 | H10 | 119.1° | 119.9° |
| C6 | N2 | H11 | H12 | 120.0° | 120.0° |
| C6 | N2 | H11 | H13 | 120.0° | 120.1° |
| C6 | N2 | H12 | H13 | 120.0° | 120.1° |
| H9 | C6 | N2 | H11 | 59.7° | 60.0° |
| H9 | C6 | N2 | H12 | 179.7° | 59.9° |
| H9 | C6 | N2 | H13 | 60.3° | 180.0° |
| H10 | C6 | N2 | H11 | 59.7° | 179.9° |
| H10 | C6 | N2 | H12 | 60.3° | 60.0° |
| H10 | C6 | N2 | H13 | 179.7° | 60.0° |
| H11 | N2 | H12 | H13 | 119.9° | 120.0° |
| C7 | N3 | H14 | C2 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 120.7° | 119.8° |
| N3 | C7 | C8 | H15 | 120.9° | 119.8° |
| N3 | C7 | C9 | H15 | 117.9° | 120.4° |
| N3 | C7 | C8 | O2 | 176.0° | 22.8° |
| N3 | C7 | C9 | C10 | 77.4° | 63.9° |
| N3 | C7 | C9 | H16 | 43.1° | 56.0° |
| N3 | C7 | C9 | H17 | 162.2° | 176.1° |
| N3 | C7 | C8 | N5 | 3.6° | 157.3° |
| H14 | N3 | C7 | C8 | 41.2° | 89.4° |
| H14 | N3 | C7 | C9 | 81.4° | 30.4° |
| H14 | N3 | C7 | H15 | 161.5° | 150.9° |
| C8 | C7 | C9 | H15 | 118.3° | 120.3° |
| C7 | C8 | O2 | N5 | 179.5° | 179.9° |
| C8 | C7 | C9 | C10 | 158.8° | 176.8° |
| C8 | C7 | C9 | H16 | 80.7° | 63.3° |
| C8 | C7 | C9 | H17 | 38.4° | 56.7° |
| C7 | C8 | N5 | C13 | 179.2° | 179.8° |
| C7 | C8 | N5 | H27 | 0.8° | 0.1° |
| C8 | C7 | N3 | C2 | 138.8° | 90.6° |
| C9 | C7 | C8 | O2 | 63.3° | 97.1° |
| C7 | C9 | C10 | H16 | 120.5° | 120.0° |
| C7 | C9 | C10 | H17 | 120.5° | 120.1° |
| C7 | C9 | H16 | H17 | 118.6° | 120.0° |
| C7 | C9 | C10 | C11 | 176.1° | 180.0° |
| C7 | C9 | C10 | H18 | 55.8° | 60.0° |
| C7 | C9 | C10 | H19 | 63.6° | 60.0° |
| C9 | C7 | N3 | C2 | 98.6° | 149.5° |
| C9 | C7 | C8 | N5 | 117.2° | 82.9° |
| H15 | C7 | C8 | O2 | 55.1° | 142.6° |
| H15 | C7 | C9 | C10 | 40.5° | 56.5° |
| H15 | C7 | C9 | H16 | 161.0° | 176.4° |
| H15 | C7 | C9 | H17 | 79.9° | 63.6° |
| H15 | C7 | N3 | C2 | 18.5° | 29.1° |
| H15 | C7 | C8 | N5 | 124.5° | 37.5° |
| O2 | C8 | N5 | C13 | 1.3° | 0.2° |
| O2 | C8 | N5 | H27 | 178.7° | 179.9° |
| C10 | C9 | H16 | H17 | 118.6° | 120.0° |
| C9 | C10 | C11 | H18 | 120.2° | 119.9° |
| C9 | C10 | C11 | H19 | 120.3° | 120.0° |
| C9 | C10 | H18 | H19 | 119.2° | 120.0° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C11 | H20 | 60.5° | 60.0° |
| C9 | C10 | C11 | H21 | 59.4° | 60.0° |
| H16 | C9 | C10 | C11 | 63.4° | 60.0° |
| H16 | C9 | C10 | H18 | 176.3° | 180.0° |
| H16 | C9 | C10 | H19 | 56.9° | 60.0° |
| H17 | C9 | C10 | C11 | 55.6° | 59.9° |
| H17 | C9 | C10 | H18 | 64.6° | 60.0° |
| H17 | C9 | C10 | H19 | 175.9° | 180.0° |
| C11 | C10 | H18 | H19 | 119.2° | 120.1° |
| C10 | C11 | C12 | H20 | 120.0° | 119.9° |
| C10 | C11 | C12 | H21 | 120.1° | 120.0° |
| C10 | C11 | H20 | H21 | 119.9° | 120.0° |
| C10 | C11 | C12 | N4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H22 | 59.7° | 60.1° |
| C10 | C11 | C12 | H23 | 59.7° | 60.0° |
| H18 | C10 | C11 | C12 | 59.2° | 60.1° |
| H18 | C10 | C11 | H20 | 179.2° | 180.0° |
| H18 | C10 | C11 | H21 | 60.8° | 60.0° |
| H19 | C10 | C11 | C12 | 60.3° | 60.0° |
| H19 | C10 | C11 | H20 | 59.8° | 60.0° |
| H19 | C10 | C11 | H21 | 179.7° | 180.0° |
| C12 | C11 | H20 | H21 | 119.9° | 120.0° |
| C11 | C12 | N4 | H22 | 120.3° | 120.0° |
| C11 | C12 | N4 | H23 | 120.3° | 120.0° |
| C11 | C12 | H22 | H23 | 119.1° | 120.0° |
| C11 | C12 | N4 | H24 | 180.0° | 60.0° |
| C11 | C12 | N4 | H25 | 60.0° | 180.0° |
| C11 | C12 | N4 | H26 | 60.0° | 60.0° |
| H20 | C11 | C12 | N4 | 60.0° | 60.0° |
| H20 | C11 | C12 | H22 | 179.7° | 180.0° |
| H20 | C11 | C12 | H23 | 60.3° | 59.9° |
| H21 | C11 | C12 | N4 | 59.9° | 60.0° |
| H21 | C11 | C12 | H22 | 60.4° | 60.0° |
| H21 | C11 | C12 | H23 | 179.8° | 180.0° |
| N4 | C12 | H22 | H23 | 119.1° | 120.0° |
| C12 | N4 | H24 | H25 | 120.0° | 120.0° |
| C12 | N4 | H24 | H26 | 120.0° | 119.9° |
| C12 | N4 | H25 | H26 | 120.0° | 120.0° |
| H22 | C12 | N4 | H24 | 59.7° | 60.0° |
| H22 | C12 | N4 | H25 | 179.7° | 60.0° |
| H22 | C12 | N4 | H26 | 60.3° | 180.0° |
| H23 | C12 | N4 | H24 | 59.6° | 179.9° |
| H23 | C12 | N4 | H25 | 60.3° | 60.0° |
| H23 | C12 | N4 | H26 | 179.7° | 60.0° |
| H24 | N4 | H25 | H26 | 120.0° | 120.0° |
| C13 | N5 | H27 | C8 | 180.0° | 179.9° |
| N5 | C13 | C14 | C15 | 122.7° | 119.7° |
| N5 | C13 | C14 | H28 | 118.0° | 119.7° |
| N5 | C13 | C15 | H28 | 120.4° | 120.5° |
| N5 | C13 | C14 | O3 | 40.7° | 24.9° |
| N5 | C13 | C15 | C16 | 14.7° | 49.6° |
| N5 | C13 | C15 | H29 | 135.7° | 70.3° |
| N5 | C13 | C15 | H30 | 106.3° | 169.6° |
| N5 | C13 | C14 | N7 | 139.7° | 155.1° |
| H27 | N5 | C13 | C14 | 26.9° | 90.3° |
| H27 | N5 | C13 | C15 | 95.9° | 150.0° |
| H27 | N5 | C13 | H28 | 144.4° | 29.4° |
| C14 | C13 | C15 | H28 | 119.4° | 120.5° |
| C13 | C14 | O3 | N7 | 179.5° | 180.0° |
| C14 | C13 | C15 | C16 | 105.5° | 168.7° |
| C14 | C13 | C15 | H29 | 15.5° | 48.7° |
| C14 | C13 | C15 | H30 | 133.5° | 71.4° |
| C13 | C14 | N7 | C24 | 174.5° | 179.8° |
| C13 | C14 | N7 | H37 | 5.5° | 0.2° |
| C14 | C13 | N5 | C8 | 153.1° | 89.6° |
| C15 | C13 | C14 | O3 | 82.0° | 144.7° |
| C13 | C15 | C16 | H29 | 121.0° | 120.0° |
| C13 | C15 | C16 | H30 | 121.0° | 120.0° |
| C13 | C15 | H29 | H30 | 116.9° | 120.0° |
| C13 | C15 | C16 | C17 | 92.5° | 64.1° |
| C13 | C15 | C16 | C18 | 80.5° | 115.6° |
| C15 | C13 | N5 | C8 | 84.1° | 30.1° |
| C15 | C13 | C14 | N7 | 97.6° | 35.4° |
| H28 | C13 | C14 | O3 | 158.8° | 94.7° |
| H28 | C13 | C15 | C16 | 135.0° | 70.8° |
| H28 | C13 | C15 | H29 | 103.9° | 169.2° |
| H28 | C13 | C15 | H30 | 14.1° | 49.2° |
| H28 | C13 | N5 | C8 | 35.6° | 150.7° |
| H28 | C13 | C14 | N7 | 21.7° | 85.2° |
| O3 | C14 | N7 | C24 | 6.0° | 0.2° |
| O3 | C14 | N7 | H37 | 174.0° | 179.8° |
| C16 | C15 | H29 | H30 | 116.8° | 120.0° |
| C15 | C16 | C17 | C18 | 174.3° | 179.7° |
| C15 | C16 | C17 | N6 | 172.3° | 180.0° |
| C15 | C16 | C17 | H31 | 7.6° | 0.0° |
| C15 | C16 | C18 | C19 | 169.4° | 180.0° |
| C15 | C16 | C18 | C20 | 8.6° | 0.1° |
| H29 | C15 | C16 | C17 | 146.5° | 175.9° |
| H29 | C15 | C16 | C18 | 40.5° | 4.4° |
| H30 | C15 | C16 | C17 | 28.6° | 55.9° |
| H30 | C15 | C16 | C18 | 158.5° | 124.4° |
| C16 | C17 | N6 | H31 | 180.0° | 180.0° |
| C17 | C16 | C18 | C19 | 4.6° | 0.3° |
| C17 | C16 | C18 | C20 | 177.4° | 179.8° |
| C16 | C17 | N6 | C19 | 1.5° | 0.1° |
| C16 | C17 | N6 | H32 | 178.5° | 180.0° |
| C18 | C16 | C17 | N6 | 2.0° | 0.2° |
| C18 | C16 | C17 | H31 | 178.0° | 179.7° |
| C16 | C18 | C19 | C20 | 178.4° | 179.9° |
| C16 | C18 | C19 | N6 | 5.4° | 0.2° |
| C16 | C18 | C19 | C21 | 174.8° | 180.0° |
| C16 | C18 | C20 | C22 | 172.4° | 179.9° |
| C16 | C18 | C20 | H33 | 7.6° | 0.1° |
| C17 | N6 | C19 | C18 | 4.3° | 0.1° |
| C17 | N6 | C19 | H32 | 180.0° | 179.9° |
| C17 | N6 | C19 | C21 | 175.9° | 179.8° |
| H31 | C17 | N6 | C19 | 178.5° | 179.9° |
| H31 | C17 | N6 | H32 | 1.5° | 0.0° |
| C18 | C19 | N6 | C21 | 179.8° | 179.7° |
| C18 | C19 | N6 | H32 | 175.7° | 179.8° |
| C19 | C18 | C20 | C22 | 5.4° | 0.0° |
| C19 | C18 | C20 | H33 | 174.6° | 180.0° |
| C18 | C19 | C21 | C23 | 0.1° | 0.0° |
| C18 | C19 | C21 | H34 | 179.9° | 180.0° |
| C20 | C18 | C19 | N6 | 176.2° | 179.9° |
| C20 | C18 | C19 | C21 | 3.6° | 0.1° |
| C18 | C20 | C22 | H33 | 180.0° | 180.0° |
| C18 | C20 | C22 | C23 | 3.6° | 0.1° |
| C18 | C20 | C22 | H35 | 176.4° | 180.0° |
| N6 | C19 | C21 | C23 | 179.9° | 179.7° |
| N6 | C19 | C21 | H34 | 0.1° | 0.3° |
| H32 | N6 | C19 | C21 | 4.1° | 0.1° |
| C19 | C21 | C23 | H34 | 180.0° | 180.0° |
| C19 | C21 | C23 | C22 | 2.1° | 0.1° |
| C19 | C21 | C23 | H36 | 177.9° | 179.9° |
| C20 | C22 | C23 | C21 | 0.3° | 0.1° |
| C20 | C22 | C23 | H35 | 180.0° | 179.9° |
| C20 | C22 | C23 | H36 | 179.7° | 180.0° |
| H33 | C20 | C22 | C23 | 176.4° | 179.9° |
| H33 | C20 | C22 | H35 | 3.6° | 0.0° |
| C21 | C23 | C22 | H36 | 180.0° | 179.8° |
| C21 | C23 | C22 | H35 | 179.7° | 180.0° |
| H34 | C21 | C23 | C22 | 177.9° | 179.9° |
| H34 | C21 | C23 | H36 | 2.1° | 0.0° |
| H35 | C22 | C23 | H36 | 0.3° | 0.1° |
| C24 | N7 | H37 | C14 | 180.0° | 180.0° |
| N7 | C24 | C25 | C26 | 123.5° | 119.8° |
| N7 | C24 | C25 | H38 | 117.6° | 119.8° |
| N7 | C24 | C26 | H38 | 116.2° | 120.3° |
| N7 | C24 | C25 | O4 | 36.4° | 22.6° |
| N7 | C24 | C26 | C27 | 158.5° | 65.0° |
| N7 | C24 | C26 | H39 | 37.7° | 55.0° |
| N7 | C24 | C26 | H40 | 80.7° | 174.9° |
| N7 | C24 | C25 | N9 | 144.3° | 157.5° |
| H37 | N7 | C24 | C25 | 123.6° | 88.0° |
| H37 | N7 | C24 | C26 | 109.0° | 31.8° |
| H37 | N7 | C24 | H38 | 6.6° | 152.2° |
| C25 | C24 | C26 | H38 | 118.9° | 120.4° |
| C24 | C25 | O4 | N9 | 179.3° | 179.9° |
| C25 | C24 | C26 | C27 | 76.6° | 175.7° |
| C25 | C24 | C26 | H39 | 162.6° | 64.2° |
| C25 | C24 | C26 | H40 | 44.2° | 55.6° |
| C24 | C25 | N9 | C35 | 177.7° | 179.9° |
| C24 | C25 | N9 | H47 | 2.3° | 0.0° |
| C25 | C24 | N7 | C14 | 56.4° | 92.0° |
| C26 | C24 | C25 | O4 | 159.8° | 97.2° |
| C24 | C26 | C27 | H39 | 120.8° | 120.0° |
| C24 | C26 | C27 | H40 | 120.8° | 120.0° |
| C24 | C26 | H39 | H40 | 117.5° | 119.9° |
| C24 | C26 | C27 | C28 | 55.5° | 95.0° |
| C24 | C26 | C27 | C29 | 126.4° | 84.7° |
| C26 | C24 | N7 | C14 | 71.0° | 148.2° |
| C26 | C24 | C25 | N9 | 20.8° | 82.7° |
| H38 | C24 | C25 | O4 | 81.2° | 142.3° |
| H38 | C24 | C26 | C27 | 42.3° | 55.4° |
| H38 | C24 | C26 | H39 | 78.6° | 175.4° |
| H38 | C24 | C26 | H40 | 163.1° | 64.7° |
| H38 | C24 | N7 | C14 | 173.4° | 27.8° |
| H38 | C24 | C25 | N9 | 98.1° | 37.8° |
| O4 | C25 | N9 | C35 | 3.0° | 0.2° |
| O4 | C25 | N9 | H47 | 177.1° | 179.9° |
| C27 | C26 | H39 | H40 | 117.4° | 120.1° |
| C26 | C27 | C28 | C29 | 178.5° | 179.7° |
| C26 | C27 | C28 | N8 | 178.6° | 180.0° |
| C26 | C27 | C28 | H41 | 1.4° | 0.1° |
| C26 | C27 | C29 | C30 | 177.6° | 180.0° |
| C26 | C27 | C29 | C31 | 1.3° | 0.1° |
| H39 | C26 | C27 | C28 | 65.3° | 145.0° |
| H39 | C26 | C27 | C29 | 112.8° | 35.3° |
| H40 | C26 | C27 | C28 | 176.3° | 25.1° |
| H40 | C26 | C27 | C29 | 5.5° | 155.3° |
| C27 | C28 | N8 | H41 | 180.0° | 180.0° |
| C28 | C27 | C29 | C30 | 0.8° | 0.3° |
| C28 | C27 | C29 | C31 | 179.7° | 179.8° |
| C27 | C28 | N8 | C30 | 1.0° | 0.2° |
| C27 | C28 | N8 | H42 | 179.0° | 180.0° |
| C29 | C27 | C28 | N8 | 0.1° | 0.3° |
| C29 | C27 | C28 | H41 | 179.9° | 179.8° |
| C27 | C29 | C30 | C31 | 179.2° | 179.9° |
| C27 | C29 | C30 | N8 | 1.3° | 0.2° |
| C27 | C29 | C30 | C32 | 178.0° | 180.0° |
| C27 | C29 | C31 | C33 | 177.8° | 179.9° |
| C27 | C29 | C31 | H43 | 2.2° | 0.2° |
| C28 | N8 | C30 | C29 | 1.5° | 0.0° |
| C28 | N8 | C30 | H42 | 180.0° | 179.8° |
| C28 | N8 | C30 | C32 | 177.8° | 179.8° |
| H41 | C28 | N8 | C30 | 179.0° | 179.8° |
| H41 | C28 | N8 | H42 | 1.0° | 0.0° |
| C29 | C30 | N8 | C32 | 179.3° | 179.8° |
| C29 | C30 | N8 | H42 | 178.5° | 179.8° |
| C30 | C29 | C31 | C33 | 1.1° | 0.0° |
| C30 | C29 | C31 | H43 | 178.9° | 179.9° |
| C29 | C30 | C32 | C34 | 0.1° | 0.0° |
| C29 | C30 | C32 | H44 | 179.9° | 180.0° |
| C31 | C29 | C30 | N8 | 179.5° | 179.9° |
| C31 | C29 | C30 | C32 | 1.1° | 0.1° |
| C29 | C31 | C33 | H43 | 180.0° | 179.9° |
| C29 | C31 | C33 | C34 | 0.1° | 0.0° |
| C29 | C31 | C33 | H45 | 179.9° | 179.9° |
| N8 | C30 | C32 | C34 | 179.3° | 179.8° |
| N8 | C30 | C32 | H44 | 0.7° | 0.2° |
| H42 | N8 | C30 | C32 | 2.2° | 0.0° |
| C30 | C32 | C34 | H44 | 180.0° | 179.9° |
| C30 | C32 | C34 | C33 | 1.0° | 0.0° |
| C30 | C32 | C34 | H46 | 179.1° | 180.0° |
| C31 | C33 | C34 | C32 | 0.9° | 0.1° |
| C31 | C33 | C34 | H45 | 180.0° | 179.9° |
| C31 | C33 | C34 | H46 | 179.1° | 180.0° |
| H43 | C31 | C33 | C34 | 179.9° | 179.9° |
| H43 | C31 | C33 | H45 | 0.1° | 0.0° |
| C32 | C34 | C33 | H46 | 180.0° | 179.9° |
| C32 | C34 | C33 | H45 | 179.0° | 180.0° |
| H44 | C32 | C34 | C33 | 179.0° | 179.9° |
| H44 | C32 | C34 | H46 | 0.9° | 0.1° |
| H45 | C33 | C34 | H46 | 0.9° | 0.1° |
| C35 | N9 | H47 | C25 | 180.0° | 179.9° |
| N9 | C35 | C36 | C37 | 125.9° | 119.7° |
| N9 | C35 | C36 | H48 | 118.3° | 119.7° |
| N9 | C35 | C37 | H48 | 117.8° | 120.5° |
| N9 | C35 | C36 | O5 | 147.6° | 24.5° |
| N9 | C35 | C37 | C38 | 47.3° | 52.3° |
| N9 | C35 | C37 | H49 | 73.5° | 67.7° |
| N9 | C35 | C37 | H50 | 168.0° | 172.3° |
| N9 | C35 | C36 | N11 | 31.7° | 155.5° |
| H47 | N9 | C35 | C36 | 96.4° | 90.6° |
| H47 | N9 | C35 | C37 | 28.5° | 149.7° |
| H47 | N9 | C35 | H48 | 145.9° | 29.0° |
| C36 | C35 | C37 | H48 | 115.8° | 120.5° |
| C35 | C36 | O5 | N11 | 179.3° | 180.0° |
| C36 | C35 | C37 | C38 | 173.7° | 171.3° |
| C36 | C35 | C37 | H49 | 52.9° | 51.3° |
| C36 | C35 | C37 | H50 | 65.6° | 68.7° |
| C35 | C36 | N11 | C41 | 176.9° | 179.8° |
| C35 | C36 | N11 | H60 | 3.1° | 0.2° |
| C36 | C35 | N9 | C25 | 83.6° | 89.3° |
| C37 | C35 | C36 | O5 | 21.7° | 144.2° |
| C35 | C37 | C38 | H49 | 120.8° | 120.0° |
| C35 | C37 | C38 | H50 | 120.7° | 120.0° |
| C35 | C37 | H49 | H50 | 117.7° | 120.0° |
| C35 | C37 | C38 | C39 | 179.2° | 180.0° |
| C35 | C37 | C38 | H51 | 60.1° | 60.0° |
| C35 | C37 | C38 | H52 | 58.5° | 60.0° |
| C37 | C35 | N9 | C25 | 151.5° | 30.4° |
| C37 | C35 | C36 | N11 | 157.6° | 35.8° |
| H48 | C35 | C36 | O5 | 94.1° | 95.2° |
| H48 | C35 | C37 | C38 | 70.5° | 68.2° |
| H48 | C35 | C37 | H49 | 168.7° | 171.7° |
| H48 | C35 | C37 | H50 | 50.2° | 51.8° |
| H48 | C35 | N9 | C25 | 34.2° | 151.1° |
| H48 | C35 | C36 | N11 | 86.5° | 84.8° |
| O5 | C36 | N11 | C41 | 2.4° | 0.2° |
| O5 | C36 | N11 | H60 | 177.6° | 179.8° |
| C38 | C37 | H49 | H50 | 117.6° | 120.1° |
| C37 | C38 | C39 | H51 | 120.7° | 119.9° |
| C37 | C38 | C39 | H52 | 120.7° | 120.0° |
| C37 | C38 | H51 | H52 | 117.8° | 120.0° |
| C37 | C38 | C39 | C40 | 150.8° | 180.0° |
| C37 | C38 | C39 | H53 | 30.1° | 60.0° |
| C37 | C38 | C39 | H54 | 88.4° | 60.0° |
| H49 | C37 | C38 | C39 | 58.4° | 60.0° |
| H49 | C37 | C38 | H51 | 179.1° | 180.0° |
| H49 | C37 | C38 | H52 | 62.3° | 60.0° |
| H50 | C37 | C38 | C39 | 60.1° | 60.0° |
| H50 | C37 | C38 | H51 | 60.6° | 59.9° |
| H50 | C37 | C38 | H52 | 179.2° | 180.0° |
| C39 | C38 | H51 | H52 | 117.8° | 120.1° |
| C38 | C39 | C40 | H53 | 120.8° | 120.0° |
| C38 | C39 | C40 | H54 | 120.7° | 120.0° |
| C38 | C39 | H53 | H54 | 117.7° | 120.0° |
| C38 | C39 | C40 | N10 | 167.5° | 180.0° |
| C38 | C39 | C40 | H55 | 72.4° | 60.0° |
| C38 | C39 | C40 | H56 | 47.3° | 60.0° |
| H51 | C38 | C39 | C40 | 88.5° | 60.1° |
| H51 | C38 | C39 | H53 | 150.8° | 180.0° |
| H51 | C38 | C39 | H54 | 32.3° | 60.0° |
| H52 | C38 | C39 | C40 | 30.1° | 60.0° |
| H52 | C38 | C39 | H53 | 90.6° | 59.9° |
| H52 | C38 | C39 | H54 | 150.9° | 179.9° |
| C40 | C39 | H53 | H54 | 117.7° | 120.0° |
| C39 | C40 | N10 | H55 | 120.2° | 120.0° |
| C39 | C40 | N10 | H56 | 120.2° | 120.0° |
| C39 | C40 | H55 | H56 | 119.6° | 120.0° |
| C39 | C40 | N10 | H57 | 180.0° | 60.0° |
| C39 | C40 | N10 | H58 | 60.0° | 60.0° |
| C39 | C40 | N10 | H59 | 60.0° | 180.0° |
| H53 | C39 | C40 | N10 | 46.7° | 60.0° |
| H53 | C39 | C40 | H55 | 166.9° | 180.0° |
| H53 | C39 | C40 | H56 | 73.5° | 60.0° |
| H54 | C39 | C40 | N10 | 71.8° | 60.0° |
| H54 | C39 | C40 | H55 | 48.4° | 60.0° |
| H54 | C39 | C40 | H56 | 168.0° | 180.0° |
| N10 | C40 | H55 | H56 | 119.5° | 119.9° |
| C40 | N10 | H57 | H58 | 120.0° | 120.0° |
| C40 | N10 | H57 | H59 | 120.0° | 120.0° |
| C40 | N10 | H58 | H59 | 120.0° | 120.0° |
| H55 | C40 | N10 | H57 | 59.8° | 179.9° |
| H55 | C40 | N10 | H58 | 179.8° | 60.0° |
| H55 | C40 | N10 | H59 | 60.2° | 60.0° |
| H56 | C40 | N10 | H57 | 59.8° | 60.0° |
| H56 | C40 | N10 | H58 | 60.2° | 180.0° |
| H56 | C40 | N10 | H59 | 179.8° | 60.0° |
| H57 | N10 | H58 | H59 | 120.0° | 120.0° |
| C41 | N11 | H60 | C36 | 180.0° | 180.0° |
| N11 | C41 | C42 | C43 | 124.0° | 119.7° |
| N11 | C41 | C42 | H61 | 118.0° | 119.9° |
| N11 | C41 | C43 | H61 | 117.5° | 120.3° |
| N11 | C41 | C42 | O6 | 6.3° | 23.2° |
| N11 | C41 | C43 | C44 | 56.8° | 65.0° |
| N11 | C41 | C43 | H62 | 64.2° | 55.0° |
| N11 | C41 | C43 | H63 | 177.9° | 175.0° |
| N11 | C41 | C42 | N1 | 176.0° | 156.4° |
| H60 | N11 | C41 | C42 | 52.3° | 88.5° |
| H60 | N11 | C41 | C43 | 73.4° | 31.0° |
| H60 | N11 | C41 | H61 | 169.7° | 151.5° |
| C42 | C41 | C43 | H61 | 118.0° | 120.4° |
| C41 | C42 | O6 | N1 | 177.6° | 179.6° |
| C42 | C41 | C43 | C44 | 178.7° | 175.7° |
| C42 | C41 | C43 | H62 | 60.2° | 64.2° |
| C42 | C41 | C43 | H63 | 57.6° | 55.8° |
| C42 | C41 | N11 | C36 | 127.7° | 91.5° |
| C43 | C41 | C42 | O6 | 130.2° | 96.5° |
| C41 | C43 | C44 | H62 | 121.1° | 120.0° |
| C41 | C43 | C44 | H63 | 121.1° | 119.9° |
| C41 | C43 | H62 | H63 | 116.6° | 120.0° |
| C41 | C43 | C44 | C45 | 49.6° | 90.0° |
| C41 | C43 | C44 | C46 | 135.5° | 90.2° |
| C43 | C41 | C42 | N1 | 52.0° | 83.9° |
| C43 | C41 | N11 | C36 | 106.6° | 148.9° |
| H61 | C41 | C42 | O6 | 111.7° | 143.1° |
| H61 | C41 | C43 | C44 | 60.7° | 55.3° |
| H61 | C41 | C43 | H62 | 178.3° | 175.4° |
| H61 | C41 | C43 | H63 | 60.4° | 64.6° |
| H61 | C41 | C42 | N1 | 66.0° | 36.5° |
| H61 | C41 | N11 | C36 | 10.3° | 28.5° |
| C44 | C43 | H62 | H63 | 116.6° | 120.0° |
| C43 | C44 | C45 | C46 | 175.0° | 179.8° |
| C43 | C44 | C45 | C47 | 176.2° | 180.0° |
| C43 | C44 | C45 | H64 | 3.8° | 0.0° |
| C43 | C44 | C46 | C48 | 175.0° | 180.0° |
| C43 | C44 | C46 | H65 | 5.0° | 0.1° |
| H62 | C43 | C44 | C45 | 170.7° | 30.0° |
| H62 | C43 | C44 | C46 | 14.4° | 149.8° |
| H63 | C43 | C44 | C45 | 71.5° | 150.0° |
| H63 | C43 | C44 | C46 | 103.4° | 29.7° |
| C44 | C45 | C47 | H64 | 180.0° | 180.0° |
| C45 | C44 | C46 | C48 | 0.1° | 0.2° |
| C45 | C44 | C46 | H65 | 179.9° | 179.7° |
| C44 | C45 | C47 | C49 | 1.3° | 0.0° |
| C44 | C45 | C47 | H66 | 178.7° | 180.0° |
| C46 | C44 | C45 | C47 | 1.3° | 0.2° |
| C46 | C44 | C45 | H64 | 178.7° | 179.8° |
| C44 | C46 | C48 | H65 | 180.0° | 179.9° |
| C44 | C46 | C48 | C49 | 1.1° | 0.1° |
| C44 | C46 | C48 | H67 | 178.9° | 180.0° |
| C45 | C47 | C49 | H66 | 180.0° | 180.0° |
| C45 | C47 | C49 | C48 | 0.2° | 0.2° |
| C45 | C47 | C49 | H68 | 179.8° | 180.0° |
| H64 | C45 | C47 | C49 | 178.6° | 180.0° |
| H64 | C45 | C47 | H66 | 1.3° | 0.0° |
| C46 | C48 | C49 | C47 | 1.0° | 0.3° |
| C46 | C48 | C49 | H67 | 180.0° | 180.0° |
| C46 | C48 | C49 | H68 | 179.0° | 180.0° |
| H65 | C46 | C48 | C49 | 179.0° | 179.9° |
| H65 | C46 | C48 | H67 | 1.0° | 0.1° |
| C47 | C49 | C48 | H68 | 180.0° | 179.8° |
| C47 | C49 | C48 | H67 | 179.0° | 179.8° |
| H66 | C47 | C49 | C48 | 179.8° | 179.8° |
| H66 | C47 | C49 | H68 | 0.2° | 0.0° |
| H67 | C48 | C49 | H68 | 1.0° | 0.0° |
