PRD_000105
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| 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 | 1.52Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.46Å | 1.47Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.37Å | 1.34Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | N3 | sing | 1.33Å | 1.34Å | |
| C6 | N4 | doub | 1.33Å | 1.34Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | C7 | sing | 1.48Å | 1.46Å | |
| N5 | 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 | N6 | sing | 1.46Å | 1.47Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N6 | C12 | sing | 1.37Å | 1.35Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | N7 | sing | 1.33Å | 1.34Å | |
| C12 | N8 | doub | 1.33Å | 1.34Å | |
| N7 | H23 | sing | 0.97Å | 1.00Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N8 | H25 | sing | 0.97Å | 1.00Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| N9 | C13 | sing | 1.48Å | 1.45Å | |
| N9 | H27 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| 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 | 1.46Å | 1.48Å | Aromatic |
| C17 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| N10 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | 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 | 1.40Å | Aromatic |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| N11 | C24 | sing | 1.48Å | 1.46Å | |
| N11 | 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 | N12 | 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 |
| N12 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | 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 | |
| N13 | C35 | sing | 1.48Å | 1.46Å | |
| N13 | H47 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | O5 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | N14 | sing | 1.46Å | 1.47Å | |
| C39 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | H54 | sing | 1.09Å | 1.10Å | |
| N14 | C40 | sing | 1.37Å | 1.34Å | |
| N14 | H55 | sing | 0.97Å | 1.00Å | |
| C40 | N15 | sing | 1.33Å | 1.34Å | |
| C40 | N16 | doub | 1.33Å | 1.34Å | |
| N15 | H56 | sing | 0.97Å | 1.00Å | |
| N15 | H57 | sing | 0.97Å | 1.00Å | |
| N16 | H58 | sing | 0.97Å | 1.00Å | |
| N16 | H59 | sing | 0.97Å | 1.00Å | |
| N17 | C41 | sing | 1.48Å | 1.45Å | |
| N17 | H60 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.53Å | |
| 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 | 1.41Å | Aromatic |
| C47 | H66 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | H67 | sing | 1.08Å | 1.08Å | |
| C49 | H68 | sing | 1.08Å | 1.08Å | |
| N1 | C42 | sing | 1.37Å | 1.34Å | |
| C2 | N5 | sing | 1.36Å | 1.34Å | |
| C8 | N9 | sing | 1.37Å | 1.34Å | |
| C14 | N11 | sing | 1.36Å | 1.34Å | |
| C25 | N13 | sing | 1.37Å | 1.35Å | |
| C36 | N17 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 117.5° | 122.6° |
| N1 | C1 | C2 | 112.8° | 108.5° |
| N1 | C1 | C3 | 107.9° | 109.7° |
| N1 | C1 | H2 | 108.5° | 109.7° |
| C1 | N1 | C42 | 125.1° | 114.8° |
| H1 | N1 | C42 | 117.4° | 122.6° |
| C2 | C1 | C3 | 112.4° | 109.6° |
| C2 | C1 | H2 | 107.6° | 109.6° |
| C1 | C2 | O1 | 119.7° | 120.5° |
| C1 | C2 | N5 | 116.8° | 119.1° |
| C3 | C1 | H2 | 107.4° | 109.8° |
| C1 | C3 | C4 | 110.6° | 109.5° |
| C1 | C3 | H3 | 109.2° | 109.5° |
| C1 | C3 | H4 | 109.2° | 109.5° |
| O1 | C2 | N5 | 123.5° | 120.5° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C4 | C3 | H4 | 109.2° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C3 | C4 | H5 | 108.6° | 109.5° |
| C3 | C4 | H6 | 108.6° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C5 | C4 | H5 | 108.6° | 109.5° |
| C5 | C4 | H6 | 108.6° | 109.5° |
| C4 | C5 | N2 | 113.0° | 109.4° |
| C4 | C5 | H7 | 108.6° | 109.4° |
| C4 | C5 | H8 | 108.6° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| N2 | C5 | H7 | 108.6° | 109.5° |
| N2 | C5 | H8 | 108.6° | 109.5° |
| C5 | N2 | C6 | 126.4° | 120.0° |
| C5 | N2 | H9 | 116.8° | 120.0° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C6 | N2 | H9 | 116.8° | 120.0° |
| N2 | C6 | N3 | 121.9° | 120.0° |
| N2 | C6 | N4 | 119.0° | 120.0° |
| N3 | C6 | N4 | 119.1° | 120.0° |
| C6 | N3 | H10 | 120.0° | 120.0° |
| C6 | N3 | H11 | 120.0° | 120.0° |
| C6 | N4 | H12 | 120.0° | 119.9° |
| C6 | N4 | H13 | 120.0° | 120.0° |
| H10 | N3 | H11 | 120.0° | 120.0° |
| H12 | N4 | H13 | 120.0° | 120.1° |
| C7 | N5 | H14 | 117.7° | 121.8° |
| N5 | C7 | C8 | 112.2° | 108.7° |
| N5 | C7 | C9 | 109.1° | 109.6° |
| N5 | C7 | H15 | 109.1° | 109.6° |
| C7 | N5 | C2 | 124.5° | 116.3° |
| H14 | N5 | C2 | 117.8° | 121.9° |
| C8 | C7 | C9 | 110.0° | 109.6° |
| C8 | C7 | H15 | 108.1° | 109.5° |
| C7 | C8 | O2 | 119.5° | 120.7° |
| C7 | C8 | N9 | 117.2° | 118.7° |
| C9 | C7 | H15 | 108.1° | 109.7° |
| C7 | C9 | C10 | 113.9° | 109.5° |
| C7 | C9 | H16 | 108.4° | 109.4° |
| C7 | C9 | H17 | 108.3° | 109.4° |
| O2 | C8 | N9 | 123.3° | 120.6° |
| C10 | C9 | H16 | 108.3° | 109.5° |
| C10 | C9 | H17 | 108.3° | 109.5° |
| C9 | C10 | C11 | 112.6° | 109.5° |
| C9 | C10 | H18 | 108.7° | 109.5° |
| C9 | C10 | H19 | 108.7° | 109.5° |
| H16 | C9 | H17 | 109.4° | 109.6° |
| C11 | C10 | H18 | 108.7° | 109.5° |
| C11 | C10 | H19 | 108.7° | 109.4° |
| C10 | C11 | N6 | 111.8° | 109.5° |
| C10 | C11 | H20 | 108.9° | 109.5° |
| C10 | C11 | H21 | 108.9° | 109.4° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| N6 | C11 | H20 | 108.9° | 109.5° |
| N6 | C11 | H21 | 108.9° | 109.4° |
| C11 | N6 | C12 | 126.2° | 120.0° |
| C11 | N6 | H22 | 116.9° | 120.0° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| C12 | N6 | H22 | 116.9° | 120.0° |
| N6 | C12 | N7 | 121.8° | 120.0° |
| N6 | C12 | N8 | 119.1° | 120.0° |
| N7 | C12 | N8 | 119.1° | 120.0° |
| C12 | N7 | H23 | 120.0° | 120.0° |
| C12 | N7 | H24 | 120.0° | 120.0° |
| C12 | N8 | H25 | 120.0° | 119.9° |
| C12 | N8 | H26 | 120.0° | 120.1° |
| H23 | N7 | H24 | 120.0° | 120.1° |
| H25 | N8 | H26 | 120.0° | 120.0° |
| C13 | N9 | H27 | 115.7° | 122.6° |
| N9 | C13 | C14 | 110.2° | 108.5° |
| N9 | C13 | C15 | 109.1° | 109.6° |
| N9 | C13 | H28 | 108.5° | 109.7° |
| C13 | N9 | C8 | 128.6° | 114.8° |
| H27 | N9 | C8 | 115.7° | 122.6° |
| C14 | C13 | C15 | 114.1° | 109.6° |
| C14 | C13 | H28 | 107.3° | 109.6° |
| C13 | C14 | O3 | 120.7° | 120.5° |
| C13 | C14 | N11 | 116.8° | 119.0° |
| C15 | C13 | H28 | 107.4° | 109.8° |
| C13 | C15 | C16 | 122.4° | 109.5° |
| C13 | C15 | H29 | 106.1° | 109.5° |
| C13 | C15 | H30 | 106.2° | 109.4° |
| O3 | C14 | N11 | 122.5° | 120.5° |
| C16 | C15 | H29 | 106.2° | 109.5° |
| C16 | C15 | H30 | 106.1° | 109.5° |
| C15 | C16 | C17 | 120.7° | 126.5° |
| C15 | C16 | C18 | 134.1° | 126.5° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| C17 | C16 | C18 | 104.9° | 107.0° |
| C16 | C17 | N10 | 110.9° | 110.0° |
| C16 | C17 | H31 | 124.5° | 125.0° |
| C16 | C18 | C19 | 108.0° | 106.1° |
| C16 | C18 | C20 | 136.8° | 134.1° |
| N10 | C17 | H31 | 124.6° | 125.0° |
| C17 | N10 | C19 | 111.3° | 109.9° |
| C17 | N10 | H32 | 124.4° | 125.1° |
| C19 | C18 | C20 | 115.1° | 119.9° |
| C18 | C19 | N10 | 104.9° | 107.1° |
| C18 | C19 | C21 | 123.2° | 119.3° |
| C18 | C20 | C22 | 122.3° | 119.8° |
| C18 | C20 | H33 | 118.9° | 120.1° |
| C19 | N10 | H32 | 124.4° | 125.0° |
| N10 | C19 | C21 | 131.8° | 133.6° |
| C19 | C21 | C23 | 119.4° | 119.8° |
| C19 | C21 | H34 | 120.3° | 120.1° |
| C22 | C20 | H33 | 118.9° | 120.2° |
| C20 | C22 | C23 | 120.6° | 120.5° |
| C20 | C22 | H35 | 119.7° | 119.7° |
| C23 | C21 | H34 | 120.3° | 120.1° |
| C21 | C23 | C22 | 119.4° | 120.7° |
| C21 | C23 | H36 | 120.3° | 119.6° |
| C23 | C22 | H35 | 119.7° | 119.7° |
| C22 | C23 | H36 | 120.3° | 119.7° |
| C24 | N11 | H37 | 116.6° | 121.9° |
| N11 | C24 | C25 | 113.4° | 108.8° |
| N11 | C24 | C26 | 107.9° | 109.6° |
| N11 | C24 | H38 | 107.5° | 109.6° |
| C24 | N11 | C14 | 126.7° | 116.3° |
| H37 | N11 | C14 | 116.6° | 121.8° |
| C25 | C24 | C26 | 114.6° | 109.6° |
| C25 | C24 | H38 | 106.4° | 109.5° |
| C24 | C25 | O4 | 119.0° | 120.6° |
| C24 | C25 | N13 | 118.9° | 118.6° |
| C26 | C24 | H38 | 106.5° | 109.7° |
| C24 | C26 | C27 | 115.6° | 109.5° |
| C24 | C26 | H39 | 107.9° | 109.4° |
| C24 | C26 | H40 | 107.9° | 109.5° |
| O4 | C25 | N13 | 122.1° | 120.8° |
| C27 | C26 | H39 | 107.9° | 109.5° |
| C27 | C26 | H40 | 107.9° | 109.4° |
| C26 | C27 | C28 | 125.4° | 126.5° |
| C26 | C27 | C29 | 129.0° | 126.5° |
| H39 | C26 | H40 | 109.5° | 109.5° |
| C28 | C27 | C29 | 105.6° | 107.0° |
| C27 | C28 | N12 | 109.9° | 109.9° |
| C27 | C28 | H41 | 125.1° | 125.0° |
| C27 | C29 | C30 | 108.5° | 106.0° |
| C27 | C29 | C31 | 134.6° | 134.0° |
| N12 | C28 | H41 | 125.1° | 125.0° |
| C28 | N12 | C30 | 111.5° | 109.9° |
| C28 | N12 | H42 | 124.2° | 125.1° |
| C30 | C29 | C31 | 116.9° | 119.9° |
| C29 | C30 | N12 | 104.4° | 107.1° |
| C29 | C30 | C32 | 122.5° | 119.3° |
| C29 | C31 | C33 | 121.2° | 119.7° |
| C29 | C31 | H43 | 119.4° | 120.1° |
| C30 | N12 | H42 | 124.2° | 125.0° |
| N12 | C30 | C32 | 133.1° | 133.5° |
| C30 | C32 | C34 | 119.1° | 119.8° |
| C30 | C32 | H44 | 120.5° | 120.1° |
| C33 | C31 | H43 | 119.4° | 120.2° |
| C31 | C33 | C34 | 120.5° | 120.6° |
| C31 | C33 | H45 | 119.7° | 119.7° |
| C34 | C32 | H44 | 120.5° | 120.1° |
| C32 | C34 | C33 | 119.8° | 120.6° |
| C32 | C34 | H46 | 120.1° | 119.7° |
| C34 | C33 | H45 | 119.8° | 119.7° |
| C33 | C34 | H46 | 120.1° | 119.7° |
| C35 | N13 | H47 | 117.4° | 122.6° |
| N13 | C35 | C36 | 112.9° | 108.5° |
| N13 | C35 | C37 | 109.2° | 109.7° |
| N13 | C35 | H48 | 109.0° | 109.6° |
| C35 | N13 | C25 | 125.2° | 114.7° |
| H47 | N13 | C25 | 117.4° | 122.6° |
| C36 | C35 | C37 | 109.6° | 109.7° |
| C36 | C35 | H48 | 108.0° | 109.6° |
| C35 | C36 | O5 | 118.9° | 120.5° |
| C35 | C36 | N17 | 118.4° | 119.0° |
| C37 | C35 | H48 | 108.1° | 109.7° |
| C35 | C37 | C38 | 111.8° | 109.5° |
| C35 | C37 | H49 | 108.9° | 109.5° |
| C35 | C37 | H50 | 108.9° | 109.5° |
| O5 | C36 | N17 | 122.7° | 120.5° |
| C38 | C37 | H49 | 108.9° | 109.5° |
| C38 | C37 | H50 | 108.9° | 109.5° |
| C37 | C38 | C39 | 111.3° | 109.5° |
| C37 | C38 | H51 | 109.0° | 109.5° |
| C37 | C38 | H52 | 109.0° | 109.4° |
| H49 | C37 | H50 | 109.5° | 109.4° |
| C39 | C38 | H51 | 109.0° | 109.5° |
| C39 | C38 | H52 | 109.0° | 109.4° |
| C38 | C39 | N14 | 110.3° | 109.5° |
| C38 | C39 | H53 | 109.2° | 109.5° |
| C38 | C39 | H54 | 109.3° | 109.4° |
| H51 | C38 | H52 | 109.5° | 109.5° |
| N14 | C39 | H53 | 109.3° | 109.5° |
| N14 | C39 | H54 | 109.3° | 109.5° |
| C39 | N14 | C40 | 126.3° | 120.0° |
| C39 | N14 | H55 | 116.8° | 120.0° |
| H53 | C39 | H54 | 109.5° | 109.4° |
| C40 | N14 | H55 | 116.9° | 120.0° |
| N14 | C40 | N15 | 121.7° | 120.0° |
| N14 | C40 | N16 | 119.1° | 120.0° |
| N15 | C40 | N16 | 119.2° | 120.0° |
| C40 | N15 | H56 | 120.0° | 119.9° |
| C40 | N15 | H57 | 120.0° | 120.0° |
| C40 | N16 | H58 | 120.0° | 120.0° |
| C40 | N16 | H59 | 120.0° | 120.1° |
| H56 | N15 | H57 | 120.0° | 120.0° |
| H58 | N16 | H59 | 120.0° | 119.9° |
| C41 | N17 | H60 | 116.8° | 121.9° |
| N17 | C41 | C42 | 112.2° | 108.9° |
| N17 | C41 | C43 | 109.2° | 109.6° |
| N17 | C41 | H61 | 106.0° | 109.6° |
| C41 | N17 | C36 | 126.4° | 116.3° |
| H60 | N17 | C36 | 116.8° | 121.9° |
| C42 | C41 | C43 | 118.1° | 109.4° |
| C42 | C41 | H61 | 105.1° | 109.7° |
| C41 | C42 | O6 | 120.3° | 120.7° |
| C41 | C42 | N1 | 116.6° | 118.7° |
| C43 | C41 | H61 | 105.1° | 109.7° |
| C41 | C43 | C44 | 111.6° | 109.5° |
| C41 | C43 | H62 | 109.0° | 109.5° |
| C41 | C43 | H63 | 109.0° | 109.5° |
| O6 | C42 | N1 | 122.8° | 120.7° |
| C44 | C43 | H62 | 108.9° | 109.5° |
| C44 | C43 | H63 | 109.0° | 109.5° |
| C43 | C44 | C45 | 119.6° | 120.0° |
| C43 | C44 | C46 | 120.7° | 120.0° |
| H62 | C43 | H63 | 109.4° | 109.4° |
| C45 | C44 | C46 | 119.5° | 120.0° |
| C44 | C45 | C47 | 120.3° | 120.0° |
| C44 | C45 | H64 | 119.8° | 120.0° |
| C44 | C46 | C48 | 120.2° | 120.0° |
| C44 | C46 | H65 | 119.9° | 120.0° |
| C47 | C45 | H64 | 119.9° | 120.0° |
| C45 | C47 | C49 | 120.0° | 120.0° |
| C45 | C47 | H66 | 120.0° | 120.0° |
| C48 | C46 | H65 | 119.9° | 120.1° |
| C46 | C48 | C49 | 120.1° | 120.1° |
| C46 | C48 | H67 | 119.9° | 120.0° |
| C49 | C47 | H66 | 120.0° | 120.0° |
| C47 | C49 | C48 | 119.9° | 119.9° |
| C47 | C49 | H68 | 120.0° | 120.0° |
| C49 | C48 | H67 | 120.0° | 120.0° |
| C48 | C49 | H68 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C42 | 180.0° | 179.6° |
| N1 | C1 | C2 | C3 | 122.3° | 119.7° |
| N1 | C1 | C2 | H2 | 119.7° | 119.7° |
| N1 | C1 | C3 | H2 | 116.8° | 120.5° |
| N1 | C1 | C2 | O1 | 123.4° | 23.7° |
| N1 | C1 | C3 | C4 | 51.6° | 51.9° |
| N1 | C1 | C3 | H3 | 68.6° | 68.1° |
| N1 | C1 | C3 | H4 | 171.8° | 171.9° |
| C1 | N1 | C42 | C41 | 167.5° | 179.6° |
| C1 | N1 | C42 | O6 | 7.0° | 0.1° |
| N1 | C1 | C2 | N5 | 57.5° | 156.3° |
| H1 | N1 | C1 | C2 | 103.7° | 90.0° |
| H1 | N1 | C1 | C3 | 21.0° | 150.3° |
| H1 | N1 | C1 | H2 | 137.1° | 29.7° |
| H1 | N1 | C42 | C41 | 12.5° | 0.7° |
| H1 | N1 | C42 | O6 | 173.0° | 179.6° |
| C2 | C1 | C3 | H2 | 118.2° | 120.5° |
| C1 | C2 | O1 | N5 | 179.0° | 180.0° |
| C2 | C1 | C3 | C4 | 176.6° | 170.9° |
| C2 | C1 | C3 | H3 | 56.4° | 50.9° |
| C2 | C1 | C3 | H4 | 63.3° | 69.1° |
| C1 | C2 | N5 | C7 | 172.1° | 179.8° |
| C1 | C2 | N5 | H14 | 7.9° | 0.3° |
| C2 | C1 | N1 | C42 | 76.3° | 90.3° |
| C3 | C1 | C2 | O1 | 114.4° | 143.4° |
| C1 | C3 | C4 | H3 | 120.2° | 120.0° |
| C1 | C3 | C4 | H4 | 120.2° | 120.0° |
| C1 | C3 | H3 | H4 | 119.5° | 120.0° |
| C1 | C3 | C4 | C5 | 169.4° | NaN° |
| C1 | C3 | C4 | H5 | 48.9° | 60.0° |
| C1 | C3 | C4 | H6 | 70.1° | 60.0° |
| C3 | C1 | N1 | C42 | 159.0° | 29.4° |
| C3 | C1 | C2 | N5 | 64.7° | 36.6° |
| H2 | C1 | C2 | O1 | 3.7° | 96.0° |
| H2 | C1 | C3 | C4 | 65.2° | 68.6° |
| H2 | C1 | C3 | H3 | 174.6° | 171.4° |
| H2 | C1 | C3 | H4 | 54.9° | 51.4° |
| H2 | C1 | N1 | C42 | 42.9° | 150.0° |
| H2 | C1 | C2 | N5 | 177.2° | 84.0° |
| O1 | C2 | N5 | C7 | 7.0° | 0.2° |
| O1 | C2 | N5 | H14 | 173.0° | 179.8° |
| C4 | C3 | H3 | H4 | 119.5° | 120.0° |
| C3 | C4 | C5 | H5 | 120.5° | 120.0° |
| C3 | C4 | C5 | H6 | 120.5° | 120.0° |
| C3 | C4 | H5 | H6 | 118.4° | 120.0° |
| C3 | C4 | C5 | N2 | 62.4° | 180.0° |
| C3 | C4 | C5 | H7 | 58.1° | 60.0° |
| C3 | C4 | C5 | H8 | 177.1° | 60.0° |
| H3 | C3 | C4 | C5 | 70.4° | 60.0° |
| H3 | C3 | C4 | H5 | 169.0° | 180.0° |
| H3 | C3 | C4 | H6 | 50.1° | 60.0° |
| H4 | C3 | C4 | C5 | 49.2° | 60.0° |
| H4 | C3 | C4 | H5 | 71.3° | 60.0° |
| H4 | C3 | C4 | H6 | 169.7° | 180.0° |
| C5 | C4 | H5 | H6 | 118.5° | 120.0° |
| C4 | C5 | N2 | H7 | 120.5° | 119.9° |
| C4 | C5 | N2 | H8 | 120.5° | 120.0° |
| C4 | C5 | H7 | H8 | 118.4° | 120.0° |
| C4 | C5 | N2 | C6 | 88.5° | 180.0° |
| C4 | C5 | N2 | H9 | 91.5° | 0.1° |
| H5 | C4 | C5 | N2 | 177.1° | 60.1° |
| H5 | C4 | C5 | H7 | 62.4° | 180.0° |
| H5 | C4 | C5 | H8 | 56.6° | 60.0° |
| H6 | C4 | C5 | N2 | 58.1° | 60.0° |
| H6 | C4 | C5 | H7 | 178.6° | 60.0° |
| H6 | C4 | C5 | H8 | 62.4° | 180.0° |
| N2 | C5 | H7 | H8 | 118.4° | 120.1° |
| C5 | N2 | C6 | H9 | 180.0° | 179.9° |
| C5 | N2 | C6 | N3 | 1.8° | 0.1° |
| C5 | N2 | C6 | N4 | 178.1° | 180.0° |
| H7 | C5 | N2 | C6 | 150.9° | 60.1° |
| H7 | C5 | N2 | H9 | 29.0° | 120.0° |
| H8 | C5 | N2 | C6 | 32.0° | 60.0° |
| H8 | C5 | N2 | H9 | 148.0° | 120.0° |
| N2 | C6 | N3 | N4 | 179.9° | 179.9° |
| N2 | C6 | N3 | H10 | 179.9° | 0.1° |
| N2 | C6 | N3 | H11 | 0.1° | 180.0° |
| N2 | C6 | N4 | H12 | 180.0° | 180.0° |
| N2 | C6 | N4 | H13 | 0.1° | 0.1° |
| H9 | N2 | C6 | N3 | 178.2° | 180.0° |
| H9 | N2 | C6 | N4 | 1.9° | 0.1° |
| C6 | N3 | H10 | H11 | 180.0° | 179.9° |
| N3 | C6 | N4 | H12 | 0.0° | 0.0° |
| N3 | C6 | N4 | H13 | 180.0° | 180.0° |
| N4 | C6 | N3 | H10 | 0.0° | 180.0° |
| N4 | C6 | N3 | H11 | 180.0° | 0.0° |
| C6 | N4 | H12 | H13 | 180.0° | 180.0° |
| C7 | N5 | H14 | C2 | 180.0° | 179.9° |
| N5 | C7 | C8 | C9 | 121.7° | 119.8° |
| N5 | C7 | C8 | H15 | 120.4° | 119.7° |
| N5 | C7 | C9 | H15 | 118.6° | 120.4° |
| N5 | C7 | C8 | O2 | 155.8° | 22.8° |
| N5 | C7 | C9 | C10 | 44.5° | 63.9° |
| N5 | C7 | C9 | H16 | 76.2° | 56.0° |
| N5 | C7 | C9 | H17 | 165.2° | 176.1° |
| N5 | C7 | C8 | N9 | 24.9° | 157.3° |
| H14 | N5 | C7 | C8 | 104.5° | 89.4° |
| H14 | N5 | C7 | C9 | 17.7° | 30.4° |
| H14 | N5 | C7 | H15 | 135.7° | 150.9° |
| C8 | C7 | C9 | H15 | 117.9° | 120.3° |
| C7 | C8 | O2 | N9 | 179.3° | 180.0° |
| C8 | C7 | C9 | C10 | 168.0° | 176.8° |
| C8 | C7 | C9 | H16 | 47.4° | 63.3° |
| C8 | C7 | C9 | H17 | 71.3° | 56.8° |
| C7 | C8 | N9 | C13 | 169.8° | 179.9° |
| C7 | C8 | N9 | H27 | 10.2° | 0.1° |
| C8 | C7 | N5 | C2 | 75.5° | 90.7° |
| C9 | C7 | C8 | O2 | 82.5° | 97.1° |
| C7 | C9 | C10 | H16 | 120.7° | 120.0° |
| C7 | C9 | C10 | H17 | 120.7° | 120.0° |
| C7 | C9 | H16 | H17 | 118.0° | 120.0° |
| C7 | C9 | C10 | C11 | 175.8° | 180.0° |
| C7 | C9 | C10 | H18 | 55.3° | 60.0° |
| C7 | C9 | C10 | H19 | 63.8° | 60.0° |
| C9 | C7 | N5 | C2 | 162.3° | 149.5° |
| C9 | C7 | C8 | N9 | 96.9° | 82.9° |
| H15 | C7 | C8 | O2 | 35.4° | 142.5° |
| H15 | C7 | C9 | C10 | 74.1° | 56.4° |
| H15 | C7 | C9 | H16 | 165.2° | 176.4° |
| H15 | C7 | C9 | H17 | 46.6° | 63.5° |
| H15 | C7 | N5 | C2 | 44.3° | 29.0° |
| H15 | C7 | C8 | N9 | 145.3° | 37.5° |
| O2 | C8 | N9 | C13 | 9.5° | 0.1° |
| O2 | C8 | N9 | H27 | 170.5° | 179.9° |
| C10 | C9 | H16 | H17 | 117.9° | 120.0° |
| C9 | C10 | C11 | H18 | 120.5° | 120.0° |
| C9 | C10 | C11 | H19 | 120.4° | 120.0° |
| C9 | C10 | H18 | H19 | 118.5° | 120.0° |
| C9 | C10 | C11 | N6 | 67.5° | 180.0° |
| C9 | C10 | C11 | H20 | 172.1° | 60.0° |
| C9 | C10 | C11 | H21 | 52.8° | 60.0° |
| H16 | C9 | C10 | C11 | 63.5° | 60.0° |
| H16 | C9 | C10 | H18 | 176.0° | 180.0° |
| H16 | C9 | C10 | H19 | 56.9° | 59.9° |
| H17 | C9 | C10 | C11 | 55.1° | 60.1° |
| H17 | C9 | C10 | H18 | 65.4° | 59.9° |
| H17 | C9 | C10 | H19 | 175.6° | 180.0° |
| C11 | C10 | H18 | H19 | 118.6° | 119.9° |
| C10 | C11 | N6 | H20 | 120.3° | 120.0° |
| C10 | C11 | N6 | H21 | 120.4° | 120.0° |
| C10 | C11 | H20 | H21 | 118.9° | 120.0° |
| C10 | C11 | N6 | C12 | 85.0° | 180.0° |
| C10 | C11 | N6 | H22 | 95.0° | 0.1° |
| H18 | C10 | C11 | N6 | 52.9° | 59.9° |
| H18 | C10 | C11 | H20 | 67.4° | 180.0° |
| H18 | C10 | C11 | H21 | 173.3° | 60.0° |
| H19 | C10 | C11 | N6 | 172.0° | 60.0° |
| H19 | C10 | C11 | H20 | 51.7° | 60.1° |
| H19 | C10 | C11 | H21 | 67.6° | 180.0° |
| N6 | C11 | H20 | H21 | 118.9° | 119.9° |
| C11 | N6 | C12 | H22 | 180.0° | 180.0° |
| C11 | N6 | C12 | N7 | 0.2° | 0.0° |
| C11 | N6 | C12 | N8 | 179.6° | 180.0° |
| H20 | C11 | N6 | C12 | 35.3° | 60.0° |
| H20 | C11 | N6 | H22 | 144.6° | 120.0° |
| H21 | C11 | N6 | C12 | 154.6° | 60.0° |
| H21 | C11 | N6 | H22 | 25.3° | 120.0° |
| N6 | C12 | N7 | N8 | 179.8° | 180.0° |
| N6 | C12 | N7 | H23 | 179.8° | 0.1° |
| N6 | C12 | N7 | H24 | 0.2° | 180.0° |
| N6 | C12 | N8 | H25 | 179.8° | 180.0° |
| N6 | C12 | N8 | H26 | 0.2° | 0.0° |
| H22 | N6 | C12 | N7 | 179.7° | 180.0° |
| H22 | N6 | C12 | N8 | 0.5° | 0.0° |
| C12 | N7 | H23 | H24 | 180.0° | 179.9° |
| N7 | C12 | N8 | H25 | 0.0° | 0.0° |
| N7 | C12 | N8 | H26 | 180.0° | 180.0° |
| N8 | C12 | N7 | H23 | 0.0° | 180.0° |
| N8 | C12 | N7 | H24 | 180.0° | 0.1° |
| C12 | N8 | H25 | H26 | 180.0° | 180.0° |
| C13 | N9 | H27 | C8 | 180.0° | 180.0° |
| N9 | C13 | C14 | C15 | 123.2° | 119.7° |
| N9 | C13 | C14 | H28 | 118.0° | 119.7° |
| N9 | C13 | C15 | H28 | 117.4° | 120.6° |
| N9 | C13 | C14 | O3 | 0.9° | 25.0° |
| N9 | C13 | C15 | C16 | 48.2° | 49.7° |
| N9 | C13 | C15 | H29 | 170.0° | 70.3° |
| N9 | C13 | C15 | H30 | 73.6° | 169.7° |
| N9 | C13 | C14 | N11 | 178.9° | 155.0° |
| H27 | N9 | C13 | C14 | 7.7° | 90.3° |
| H27 | N9 | C13 | C15 | 118.3° | 150.0° |
| H27 | N9 | C13 | H28 | 125.0° | 29.4° |
| C14 | C13 | C15 | H28 | 118.8° | 120.5° |
| C13 | C14 | O3 | N11 | 179.9° | 180.0° |
| C14 | C13 | C15 | C16 | 75.6° | 168.7° |
| C14 | C13 | C15 | H29 | 46.2° | 48.7° |
| C14 | C13 | C15 | H30 | 162.6° | 71.4° |
| C13 | C14 | N11 | C24 | 170.5° | 179.8° |
| C13 | C14 | N11 | H37 | 9.5° | 0.2° |
| C14 | C13 | N9 | C8 | 172.3° | 89.7° |
| C15 | C13 | C14 | O3 | 122.3° | 144.7° |
| C13 | C15 | C16 | H29 | 121.8° | 120.0° |
| C13 | C15 | C16 | H30 | 121.8° | 120.0° |
| C13 | C15 | H29 | H30 | 114.2° | 120.0° |
| C13 | C15 | C16 | C17 | 168.6° | 64.1° |
| C13 | C15 | C16 | C18 | 4.1° | 115.6° |
| C15 | C13 | N9 | C8 | 61.7° | 30.0° |
| C15 | C13 | C14 | N11 | 57.9° | 35.4° |
| H28 | C13 | C14 | O3 | 118.9° | 94.7° |
| H28 | C13 | C15 | C16 | 165.6° | 70.8° |
| H28 | C13 | C15 | H29 | 72.6° | 169.1° |
| H28 | C13 | C15 | H30 | 43.9° | 49.1° |
| H28 | C13 | N9 | C8 | 55.0° | 150.7° |
| H28 | C13 | C14 | N11 | 60.9° | 85.2° |
| O3 | C14 | N11 | C24 | 9.6° | 0.2° |
| O3 | C14 | N11 | H37 | 170.4° | 179.7° |
| C16 | C15 | H29 | H30 | 114.2° | 120.0° |
| C15 | C16 | C17 | C18 | 174.6° | 179.8° |
| C15 | C16 | C17 | N10 | 173.9° | 180.0° |
| C15 | C16 | C17 | H31 | 6.1° | 0.0° |
| C15 | C16 | C18 | C19 | 171.9° | 180.0° |
| C15 | C16 | C18 | C20 | 5.4° | 0.1° |
| H29 | C15 | C16 | C17 | 69.6° | 175.9° |
| H29 | C15 | C16 | C18 | 117.7° | 4.4° |
| H30 | C15 | C16 | C17 | 46.8° | 55.9° |
| H30 | C15 | C16 | C18 | 125.9° | 124.4° |
| C16 | C17 | N10 | H31 | 180.0° | 180.0° |
| C17 | C16 | C18 | C19 | 1.6° | 0.3° |
| C17 | C16 | C18 | C20 | 178.9° | 179.8° |
| C16 | C17 | N10 | C19 | 0.5° | 0.1° |
| C16 | C17 | N10 | H32 | 179.4° | 180.0° |
| C18 | C16 | C17 | N10 | 0.7° | 0.3° |
| C18 | C16 | C17 | H31 | 179.3° | 179.8° |
| C16 | C18 | C19 | C20 | 178.0° | 179.9° |
| C16 | C18 | C19 | N10 | 1.9° | 0.2° |
| C16 | C18 | C19 | C21 | 177.2° | 180.0° |
| C16 | C18 | C20 | C22 | 176.2° | 180.0° |
| C16 | C18 | C20 | H33 | 3.8° | 0.2° |
| C17 | N10 | C19 | C18 | 1.5° | 0.0° |
| C17 | N10 | C19 | H32 | 180.0° | 179.8° |
| C17 | N10 | C19 | C21 | 177.5° | 179.8° |
| H31 | C17 | N10 | C19 | 179.5° | 179.9° |
| H31 | C17 | N10 | H32 | 0.5° | 0.0° |
| C18 | C19 | N10 | C21 | 179.0° | 179.7° |
| C18 | C19 | N10 | H32 | 178.5° | 179.8° |
| C19 | C18 | C20 | C22 | 1.0° | 0.1° |
| C19 | C18 | C20 | H33 | 179.0° | 180.0° |
| C18 | C19 | C21 | C23 | 0.1° | 0.0° |
| C18 | C19 | C21 | H34 | 179.9° | 180.0° |
| C20 | C18 | C19 | N10 | 179.9° | 179.9° |
| C20 | C18 | C19 | C21 | 0.7° | 0.1° |
| C18 | C20 | C22 | H33 | 180.0° | 179.9° |
| C18 | C20 | C22 | C23 | 0.6° | 0.0° |
| C18 | C20 | C22 | H35 | 179.4° | 179.9° |
| N10 | C19 | C21 | C23 | 178.9° | 179.8° |
| N10 | C19 | C21 | H34 | 1.0° | 0.3° |
| H32 | N10 | C19 | C21 | 2.5° | 0.0° |
| C19 | C21 | C23 | H34 | 180.0° | 180.0° |
| C19 | C21 | C23 | C22 | 0.3° | 0.1° |
| C19 | C21 | C23 | H36 | 179.7° | 180.0° |
| C20 | C22 | C23 | C21 | 0.1° | 0.1° |
| C20 | C22 | C23 | H35 | 180.0° | 179.9° |
| C20 | C22 | C23 | H36 | 179.9° | 180.0° |
| H33 | C20 | C22 | C23 | 179.4° | 179.9° |
| H33 | C20 | C22 | H35 | 0.6° | 0.1° |
| C21 | C23 | C22 | H36 | 180.0° | 179.9° |
| C21 | C23 | C22 | H35 | 179.9° | 180.0° |
| H34 | C21 | C23 | C22 | 179.7° | 179.9° |
| H34 | C21 | C23 | H36 | 0.3° | 0.0° |
| H35 | C22 | C23 | H36 | 0.1° | 0.1° |
| C24 | N11 | H37 | C14 | 180.0° | 179.9° |
| N11 | C24 | C25 | C26 | 124.5° | 119.8° |
| N11 | C24 | C25 | H38 | 118.0° | 119.7° |
| N11 | C24 | C26 | H38 | 115.2° | 120.4° |
| N11 | C24 | C25 | O4 | 48.5° | 22.6° |
| N11 | C24 | C26 | C27 | 162.4° | 65.0° |
| N11 | C24 | C26 | H39 | 41.6° | 55.0° |
| N11 | C24 | C26 | H40 | 76.7° | 175.0° |
| N11 | C24 | C25 | N13 | 132.3° | 157.5° |
| H37 | N11 | C24 | C25 | 133.5° | 88.1° |
| H37 | N11 | C24 | C26 | 98.4° | 31.7° |
| H37 | N11 | C24 | H38 | 16.1° | 152.2° |
| C25 | C24 | C26 | H38 | 117.5° | 120.3° |
| C24 | C25 | O4 | N13 | 179.2° | 179.9° |
| C25 | C24 | C26 | C27 | 70.2° | 175.7° |
| C25 | C24 | C26 | H39 | 168.9° | 64.3° |
| C25 | C24 | C26 | H40 | 50.7° | 55.7° |
| C24 | C25 | N13 | C35 | 177.6° | 179.9° |
| C24 | C25 | N13 | H47 | 2.5° | 0.1° |
| C25 | C24 | N11 | C14 | 46.5° | 92.0° |
| C26 | C24 | C25 | O4 | 173.0° | 97.2° |
| C24 | C26 | C27 | H39 | 120.9° | 120.0° |
| C24 | C26 | C27 | H40 | 120.9° | 120.0° |
| C24 | C26 | H39 | H40 | 117.2° | 120.0° |
| C24 | C26 | C27 | C28 | 54.7° | 95.0° |
| C24 | C26 | C27 | C29 | 123.8° | 84.7° |
| C26 | C24 | N11 | C14 | 81.6° | 148.2° |
| C26 | C24 | C25 | N13 | 7.8° | 82.7° |
| H38 | C24 | C25 | O4 | 69.5° | 142.3° |
| H38 | C24 | C26 | C27 | 47.3° | 55.3° |
| H38 | C24 | C26 | H39 | 73.6° | 175.3° |
| H38 | C24 | C26 | H40 | 168.2° | 64.6° |
| H38 | C24 | N11 | C14 | 163.9° | 27.7° |
| H38 | C24 | C25 | N13 | 109.7° | 37.7° |
| O4 | C25 | N13 | C35 | 3.3° | 0.2° |
| O4 | C25 | N13 | H47 | 176.7° | 179.9° |
| C27 | C26 | H39 | H40 | 117.2° | 120.0° |
| C26 | C27 | C28 | C29 | 178.8° | 179.7° |
| C26 | C27 | C28 | N12 | 178.4° | 180.0° |
| C26 | C27 | C28 | H41 | 1.6° | 0.0° |
| C26 | C27 | C29 | C30 | 178.2° | 180.0° |
| C26 | C27 | C29 | C31 | 1.3° | 0.1° |
| H39 | C26 | C27 | C28 | 66.2° | 145.1° |
| H39 | C26 | C27 | C29 | 115.3° | 35.3° |
| H40 | C26 | C27 | C28 | 175.6° | 25.0° |
| H40 | C26 | C27 | C29 | 2.9° | 155.3° |
| C27 | C28 | N12 | H41 | 180.0° | 180.0° |
| C28 | C27 | C29 | C30 | 0.5° | 0.3° |
| C28 | C27 | C29 | C31 | 180.0° | 179.8° |
| C27 | C28 | N12 | C30 | 0.0° | 0.2° |
| C27 | C28 | N12 | H42 | 180.0° | 180.0° |
| C29 | C27 | C28 | N12 | 0.3° | 0.3° |
| C29 | C27 | C28 | H41 | 179.6° | 179.7° |
| C27 | C29 | C30 | C31 | 179.6° | 179.9° |
| C27 | C29 | C30 | N12 | 0.5° | 0.2° |
| C27 | C29 | C30 | C32 | 179.3° | 180.0° |
| C27 | C29 | C31 | C33 | 179.3° | 179.9° |
| C27 | C29 | C31 | H43 | 0.7° | 0.1° |
| C28 | N12 | C30 | C29 | 0.3° | 0.0° |
| C28 | N12 | C30 | H42 | 180.0° | 179.9° |
| C28 | N12 | C30 | C32 | 179.5° | 179.8° |
| H41 | C28 | N12 | C30 | 179.9° | 179.8° |
| H41 | C28 | N12 | H42 | 0.1° | 0.0° |
| C29 | C30 | N12 | C32 | 179.7° | 179.8° |
| C29 | C30 | N12 | H42 | 179.7° | 179.9° |
| C30 | C29 | C31 | C33 | 0.1° | 0.0° |
| C30 | C29 | C31 | H43 | 179.8° | 180.0° |
| C29 | C30 | C32 | C34 | 0.3° | 0.0° |
| C29 | C30 | C32 | H44 | 179.7° | 180.0° |
| C31 | C29 | C30 | N12 | 179.9° | 179.9° |
| C31 | C29 | C30 | C32 | 0.3° | 0.0° |
| C29 | C31 | C33 | H43 | 180.0° | 179.9° |
| C29 | C31 | C33 | C34 | 0.0° | 0.1° |
| C29 | C31 | C33 | H45 | 180.0° | 180.0° |
| N12 | C30 | C32 | C34 | 180.0° | 179.8° |
| N12 | C30 | C32 | H44 | 0.0° | 0.2° |
| H42 | N12 | C30 | C32 | 0.6° | 0.0° |
| C30 | C32 | C34 | H44 | 180.0° | 180.0° |
| C30 | C32 | C34 | C33 | 0.1° | 0.1° |
| C30 | C32 | C34 | H46 | 179.9° | 180.0° |
| C31 | C33 | C34 | C32 | 0.0° | 0.1° |
| C31 | C33 | C34 | H45 | 180.0° | 179.9° |
| C31 | C33 | C34 | H46 | 180.0° | 179.9° |
| H43 | C31 | C33 | C34 | 180.0° | 179.9° |
| H43 | C31 | C33 | H45 | 0.0° | 0.0° |
| C32 | C34 | C33 | H46 | 180.0° | 180.0° |
| C32 | C34 | C33 | H45 | 180.0° | 180.0° |
| H44 | C32 | C34 | C33 | 179.9° | 179.9° |
| H44 | C32 | C34 | H46 | 0.1° | 0.1° |
| H45 | C33 | C34 | H46 | 0.0° | 0.0° |
| C35 | N13 | H47 | C25 | 180.0° | 180.0° |
| N13 | C35 | C36 | C37 | 121.9° | 119.8° |
| N13 | C35 | C36 | H48 | 120.6° | 119.7° |
| N13 | C35 | C37 | H48 | 118.4° | 120.5° |
| N13 | C35 | C36 | O5 | 167.6° | 24.5° |
| N13 | C35 | C37 | C38 | 65.1° | 52.3° |
| N13 | C35 | C37 | H49 | 55.2° | 67.7° |
| N13 | C35 | C37 | H50 | 174.5° | 172.3° |
| N13 | C35 | C36 | N17 | 12.0° | 155.5° |
| H47 | N13 | C35 | C36 | 101.2° | 90.7° |
| H47 | N13 | C35 | C37 | 20.9° | 149.6° |
| H47 | N13 | C35 | H48 | 138.7° | 29.0° |
| C36 | C35 | C37 | H48 | 117.5° | 120.5° |
| C35 | C36 | O5 | N17 | 179.6° | 180.0° |
| C36 | C35 | C37 | C38 | 170.8° | 171.3° |
| C36 | C35 | C37 | H49 | 68.8° | 51.3° |
| C36 | C35 | C37 | H50 | 50.5° | 68.7° |
| C35 | C36 | N17 | C41 | 174.1° | 179.8° |
| C35 | C36 | N17 | H60 | 5.9° | 0.2° |
| C36 | C35 | N13 | C25 | 78.8° | 89.3° |
| C37 | C35 | C36 | O5 | 70.5° | 144.2° |
| C35 | C37 | C38 | H49 | 120.3° | 120.0° |
| C35 | C37 | C38 | H50 | 120.3° | 120.0° |
| C35 | C37 | H49 | H50 | 118.9° | 120.0° |
| C35 | C37 | C38 | C39 | 176.8° | 179.9° |
| C35 | C37 | C38 | H51 | 56.5° | 60.0° |
| C35 | C37 | C38 | H52 | 62.9° | 60.0° |
| C37 | C35 | N13 | C25 | 159.1° | 30.5° |
| C37 | C35 | C36 | N17 | 109.9° | 35.8° |
| H48 | C35 | C36 | O5 | 47.0° | 95.2° |
| H48 | C35 | C37 | C38 | 53.3° | 68.2° |
| H48 | C35 | C37 | H49 | 173.7° | 171.8° |
| H48 | C35 | C37 | H50 | 67.0° | 51.8° |
| H48 | C35 | N13 | C25 | 41.2° | 151.0° |
| H48 | C35 | C36 | N17 | 132.6° | 84.8° |
| O5 | C36 | N17 | C41 | 6.3° | 0.2° |
| O5 | C36 | N17 | H60 | 173.6° | 179.8° |
| C38 | C37 | H49 | H50 | 119.0° | 120.0° |
| C37 | C38 | C39 | H51 | 120.3° | 120.0° |
| C37 | C38 | C39 | H52 | 120.3° | 119.9° |
| C37 | C38 | H51 | H52 | 119.2° | 119.9° |
| C37 | C38 | C39 | N14 | 176.6° | 180.0° |
| C37 | C38 | C39 | H53 | 56.5° | 60.0° |
| C37 | C38 | C39 | H54 | 63.3° | 60.0° |
| H49 | C37 | C38 | C39 | 62.9° | 59.9° |
| H49 | C37 | C38 | H51 | 176.9° | 180.0° |
| H49 | C37 | C38 | H52 | 57.4° | 60.0° |
| H50 | C37 | C38 | C39 | 56.5° | 60.0° |
| H50 | C37 | C38 | H51 | 63.8° | 60.1° |
| H50 | C37 | C38 | H52 | 176.7° | 180.0° |
| C39 | C38 | H51 | H52 | 119.2° | 120.0° |
| C38 | C39 | N14 | H53 | 120.1° | 120.0° |
| C38 | C39 | N14 | H54 | 120.2° | 120.0° |
| C38 | C39 | H53 | H54 | 119.6° | 119.9° |
| C38 | C39 | N14 | C40 | 155.6° | 180.0° |
| C38 | C39 | N14 | H55 | 24.3° | 0.0° |
| H51 | C38 | C39 | N14 | 63.2° | 60.0° |
| H51 | C38 | C39 | H53 | 176.7° | 180.0° |
| H51 | C38 | C39 | H54 | 57.0° | 60.1° |
| H52 | C38 | C39 | N14 | 56.3° | 60.0° |
| H52 | C38 | C39 | H53 | 63.8° | 60.0° |
| H52 | C38 | C39 | H54 | 176.5° | 179.9° |
| N14 | C39 | H53 | H54 | 119.6° | 120.0° |
| C39 | N14 | C40 | H55 | 180.0° | 180.0° |
| C39 | N14 | C40 | N15 | 0.1° | 0.0° |
| C39 | N14 | C40 | N16 | 180.0° | 180.0° |
| H53 | C39 | N14 | C40 | 84.3° | 60.0° |
| H53 | C39 | N14 | H55 | 95.8° | 120.0° |
| H54 | C39 | N14 | C40 | 35.5° | 60.0° |
| H54 | C39 | N14 | H55 | 144.5° | 120.0° |
| N14 | C40 | N15 | N16 | 179.9° | 180.0° |
| N14 | C40 | N15 | H56 | 179.9° | 0.0° |
| N14 | C40 | N15 | H57 | 0.1° | 180.0° |
| N14 | C40 | N16 | H58 | 179.9° | 180.0° |
| N14 | C40 | N16 | H59 | 0.1° | 0.0° |
| H55 | N14 | C40 | N15 | 179.9° | 180.0° |
| H55 | N14 | C40 | N16 | 0.0° | 0.0° |
| C40 | N15 | H56 | H57 | 180.0° | 180.0° |
| N15 | C40 | N16 | H58 | 0.0° | 0.0° |
| N15 | C40 | N16 | H59 | 180.0° | 180.0° |
| N16 | C40 | N15 | H56 | 0.0° | 180.0° |
| N16 | C40 | N15 | H57 | 180.0° | 0.0° |
| C40 | N16 | H58 | H59 | 180.0° | 180.0° |
| C41 | N17 | H60 | C36 | 180.0° | 180.0° |
| N17 | C41 | C42 | C43 | 128.4° | 119.7° |
| N17 | C41 | C42 | H61 | 114.8° | 119.9° |
| N17 | C41 | C43 | H61 | 113.4° | 120.4° |
| N17 | C41 | C42 | O6 | 28.7° | 23.3° |
| N17 | C41 | C43 | C44 | 67.4° | 65.0° |
| N17 | C41 | C43 | H62 | 52.9° | 55.0° |
| N17 | C41 | C43 | H63 | 172.2° | 175.0° |
| N17 | C41 | C42 | N1 | 156.6° | 156.4° |
| H60 | N17 | C41 | C42 | 73.6° | 88.6° |
| H60 | N17 | C41 | C43 | 59.3° | 31.1° |
| H60 | N17 | C41 | H61 | 172.1° | 151.5° |
| C42 | C41 | C43 | H61 | 116.8° | 120.4° |
| C41 | C42 | O6 | N1 | 174.4° | 179.7° |
| C42 | C41 | C43 | C44 | 162.7° | 175.7° |
| C42 | C41 | C43 | H62 | 76.9° | 64.2° |
| C42 | C41 | C43 | H63 | 42.4° | 55.7° |
| C42 | C41 | N17 | C36 | 106.3° | 91.5° |
| C43 | C41 | C42 | O6 | 157.1° | 96.4° |
| C41 | C43 | C44 | H62 | 120.3° | 120.1° |
| C41 | C43 | C44 | H63 | 120.3° | 120.0° |
| C41 | C43 | H62 | H63 | 119.0° | 120.0° |
| C41 | C43 | C44 | C45 | 81.7° | 90.0° |
| C41 | C43 | C44 | C46 | 94.5° | 90.2° |
| C43 | C41 | C42 | N1 | 28.2° | 83.9° |
| C43 | C41 | N17 | C36 | 120.7° | 148.9° |
| H61 | C41 | C42 | O6 | 86.1° | 143.2° |
| H61 | C41 | C43 | C44 | 45.9° | 55.4° |
| H61 | C41 | C43 | H62 | 166.2° | 175.4° |
| H61 | C41 | C43 | H63 | 74.4° | 64.7° |
| H61 | C41 | C42 | N1 | 88.6° | 36.5° |
| H61 | C41 | N17 | C36 | 7.9° | 28.5° |
| C44 | C43 | H62 | H63 | 119.0° | 120.0° |
| C43 | C44 | C45 | C46 | 176.2° | 179.8° |
| C43 | C44 | C45 | C47 | 176.2° | 180.0° |
| C43 | C44 | C45 | H64 | 3.8° | 0.0° |
| C43 | C44 | C46 | C48 | 176.0° | 180.0° |
| C43 | C44 | C46 | H65 | 4.0° | 0.1° |
| H62 | C43 | C44 | C45 | 158.0° | 30.1° |
| H62 | C43 | C44 | C46 | 25.8° | 149.7° |
| H63 | C43 | C44 | C45 | 38.6° | 150.0° |
| H63 | C43 | C44 | C46 | 145.2° | 29.8° |
| C44 | C45 | C47 | H64 | 180.0° | 179.9° |
| C45 | C44 | C46 | C48 | 0.2° | 0.2° |
| C45 | C44 | C46 | H65 | 179.8° | 179.7° |
| C44 | C45 | C47 | C49 | 0.2° | 0.0° |
| C44 | C45 | C47 | H66 | 179.8° | 179.9° |
| C46 | C44 | C45 | C47 | 0.0° | 0.3° |
| C46 | C44 | C45 | H64 | 180.0° | 179.8° |
| C44 | C46 | C48 | H65 | 180.0° | 179.9° |
| C44 | C46 | C48 | C49 | 0.1° | 0.1° |
| C44 | C46 | C48 | H67 | 179.9° | 180.0° |
| C45 | C47 | C49 | H66 | 180.0° | 180.0° |
| C45 | C47 | C49 | C48 | 0.3° | 0.2° |
| C45 | C47 | C49 | H68 | 179.7° | 180.0° |
| H64 | C45 | C47 | C49 | 179.8° | 180.0° |
| H64 | C45 | C47 | H66 | 0.2° | 0.0° |
| C46 | C48 | C49 | C47 | 0.1° | 0.3° |
| C46 | C48 | C49 | H67 | 180.0° | 179.9° |
| C46 | C48 | C49 | H68 | 179.9° | 179.9° |
| H65 | C46 | C48 | C49 | 179.9° | 179.9° |
| H65 | C46 | C48 | H67 | 0.1° | 0.1° |
| C47 | C49 | C48 | H68 | 180.0° | 179.8° |
| C47 | C49 | C48 | H67 | 179.9° | 179.8° |
| H66 | C47 | C49 | C48 | 179.8° | 179.8° |
| H66 | C47 | C49 | H68 | 0.3° | 0.0° |
| H67 | C48 | C49 | H68 | 0.2° | 0.0° |
