PRD_001157
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.27Å | |
| C3 | O2 | sing | 1.43Å | 1.47Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.55Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O3 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C7 | C9 | sing | 1.53Å | 1.48Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C10 | sing | 1.46Å | 1.44Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.33Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.38Å | 1.34Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | C19 | sing | 1.46Å | 1.44Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.50Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | O5 | doub | 1.21Å | 1.24Å | |
| C21 | C22 | sing | 1.51Å | 1.48Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | N5 | sing | 1.34Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.34Å | Aromatic |
| N5 | C24 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| C23 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | N6 | sing | 1.35Å | 1.32Å | Aromatic |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.37Å | Aromatic |
| C42 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| O6 | C27 | sing | 1.36Å | 1.34Å | |
| N8 | C35 | sing | 1.46Å | 1.48Å | |
| C38 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.51Å | 1.47Å | |
| C26 | C27 | doub | 1.39Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C35 | C36 | sing | 1.53Å | 1.48Å | |
| C35 | C34 | sing | 1.53Å | 1.55Å | |
| C25 | C30 | doub | 1.38Å | 1.35Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| O7 | C33 | doub | 1.21Å | 1.18Å | |
| N7 | C34 | sing | 1.47Å | 1.50Å | |
| N7 | C32 | sing | 1.47Å | 1.44Å | |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.51Å | 1.49Å | |
| C33 | C32 | sing | 1.51Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.57Å | |
| C25 | H35 | sing | 1.08Å | 1.08Å | |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| O6 | H37 | sing | 0.97Å | 0.95Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H39 | sing | 1.08Å | 1.08Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| N7 | H43 | sing | 1.01Å | 1.00Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| C36 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C38 | H50 | sing | 1.08Å | 1.08Å | |
| C39 | H51 | sing | 1.08Å | 1.08Å | |
| C40 | H52 | sing | 1.08Å | 1.08Å | |
| C41 | H53 | sing | 1.08Å | 1.08Å | |
| C42 | H54 | sing | 1.08Å | 1.08Å | |
| N9 | C43 | sing | 1.47Å | 1.46Å | |
| N9 | H55 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.51Å | |
| C43 | C45 | sing | 1.53Å | 1.54Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | O8 | doub | 1.21Å | 1.22Å | |
| C45 | O9 | sing | 1.43Å | 1.43Å | |
| C45 | C46 | sing | 1.53Å | 1.51Å | |
| C45 | H57 | sing | 1.09Å | 1.10Å | |
| O9 | H58 | sing | 0.97Å | 0.95Å | |
| C46 | H59 | sing | 1.09Å | 1.10Å | |
| C46 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| N10 | C47 | sing | 1.47Å | 1.44Å | |
| N10 | C51 | sing | 1.47Å | 1.47Å | |
| C47 | C48 | sing | 1.51Å | 1.50Å | |
| C47 | C49 | sing | 1.54Å | 1.54Å | |
| C47 | H62 | sing | 1.09Å | 1.10Å | |
| C48 | O10 | doub | 1.21Å | 1.26Å | |
| C48 | O11 | sing | 1.34Å | 1.23Å | |
| C49 | C50 | sing | 1.55Å | 1.44Å | |
| C49 | H63 | sing | 1.09Å | 1.10Å | |
| C49 | H64 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.55Å | 1.51Å | |
| C50 | H65 | sing | 1.09Å | 1.10Å | |
| C50 | H66 | sing | 1.09Å | 1.10Å | |
| C51 | H67 | sing | 1.09Å | 1.10Å | |
| C51 | H68 | sing | 1.09Å | 1.10Å | |
| O11 | H69 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | N3 | sing | 1.35Å | 1.31Å | |
| C11 | N4 | sing | 1.35Å | 1.32Å | |
| C20 | N8 | sing | 1.35Å | 1.38Å | |
| C33 | N9 | sing | 1.35Å | 1.45Å | |
| C44 | N10 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 112.2° | 109.5° |
| N1 | C1 | C3 | 111.9° | 109.5° |
| N1 | C1 | H3 | 108.2° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 109.2° | 109.5° |
| C2 | C1 | H3 | 107.8° | 109.5° |
| C1 | C2 | O1 | 123.0° | 120.1° |
| C1 | C2 | N2 | 112.9° | 119.9° |
| C3 | C1 | H3 | 107.4° | 109.4° |
| C1 | C3 | O2 | 113.5° | 109.5° |
| C1 | C3 | H4 | 108.5° | 109.5° |
| C1 | C3 | H5 | 108.4° | 109.5° |
| O1 | C2 | N2 | 123.9° | 120.0° |
| O2 | C3 | H4 | 108.5° | 109.4° |
| O2 | C3 | H5 | 108.5° | 109.5° |
| C3 | O2 | H6 | 109.5° | 114.0° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| C4 | N2 | H7 | 119.7° | 120.0° |
| N2 | C4 | C5 | 108.9° | 109.5° |
| N2 | C4 | C6 | 111.1° | 109.5° |
| N2 | C4 | H8 | 109.6° | 109.5° |
| C4 | N2 | C2 | 120.7° | 120.0° |
| H7 | N2 | C2 | 119.6° | 120.0° |
| C5 | C4 | C6 | 109.7° | 109.5° |
| C5 | C4 | H8 | 108.6° | 109.5° |
| C4 | C5 | O3 | 121.6° | 120.0° |
| C4 | C5 | N3 | 116.1° | 120.0° |
| C6 | C4 | H8 | 108.9° | 109.5° |
| C4 | C6 | C7 | 113.0° | 109.5° |
| C4 | C6 | H9 | 108.6° | 109.5° |
| C4 | C6 | H10 | 108.6° | 109.4° |
| O3 | C5 | N3 | 122.3° | 120.0° |
| C7 | C6 | H9 | 108.6° | 109.5° |
| C7 | C6 | H10 | 108.6° | 109.4° |
| C6 | C7 | C8 | 108.4° | 109.5° |
| C6 | C7 | C9 | 109.7° | 109.5° |
| C6 | C7 | H11 | 108.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| C8 | C7 | C9 | 112.1° | 109.5° |
| C8 | C7 | H11 | 109.0° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C9 | C7 | H11 | 109.1° | 109.4° |
| C7 | C9 | H15 | 109.5° | 109.4° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| C7 | C9 | H17 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.4° | 109.5° |
| H15 | C9 | H17 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| C10 | N3 | H18 | 118.5° | 120.0° |
| N3 | C10 | C11 | 112.3° | 109.4° |
| N3 | C10 | C12 | 107.5° | 109.5° |
| N3 | C10 | H19 | 110.0° | 109.4° |
| C10 | N3 | C5 | 122.9° | 120.0° |
| H18 | N3 | C5 | 118.5° | 120.0° |
| C11 | C10 | C12 | 109.2° | 109.5° |
| C11 | C10 | H19 | 109.1° | 109.5° |
| C10 | C11 | O4 | 120.0° | 120.0° |
| C10 | C11 | N4 | 117.6° | 120.0° |
| C12 | C10 | H19 | 108.6° | 109.5° |
| C10 | C12 | C13 | 113.5° | 109.4° |
| C10 | C12 | H20 | 108.4° | 109.5° |
| C10 | C12 | H21 | 108.4° | 109.5° |
| O4 | C11 | N4 | 122.1° | 120.0° |
| C13 | C12 | H20 | 108.4° | 109.5° |
| C13 | C12 | H21 | 108.5° | 109.5° |
| C12 | C13 | C14 | 121.6° | 120.0° |
| C12 | C13 | C15 | 121.3° | 120.0° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| C14 | C13 | C15 | 117.1° | 120.0° |
| C13 | C14 | C16 | 121.8° | 120.0° |
| C13 | C14 | H22 | 119.1° | 120.0° |
| C13 | C15 | C17 | 121.9° | 120.0° |
| C13 | C15 | H23 | 119.1° | 120.0° |
| C16 | C14 | H22 | 119.1° | 120.0° |
| C14 | C16 | C18 | 120.9° | 120.0° |
| C14 | C16 | H24 | 119.6° | 120.0° |
| C17 | C15 | H23 | 119.0° | 120.0° |
| C15 | C17 | C18 | 119.8° | 120.0° |
| C15 | C17 | H25 | 120.1° | 120.0° |
| C18 | C16 | H24 | 119.6° | 119.9° |
| C16 | C18 | C17 | 118.1° | 120.0° |
| C16 | C18 | H26 | 120.9° | 120.0° |
| C18 | C17 | H25 | 120.1° | 120.0° |
| C17 | C18 | H26 | 121.0° | 120.0° |
| C19 | N4 | H27 | 117.9° | 120.0° |
| N4 | C19 | C20 | 109.5° | 109.5° |
| N4 | C19 | C21 | 109.2° | 109.5° |
| N4 | C19 | H28 | 109.6° | 109.5° |
| C19 | N4 | C11 | 124.2° | 120.0° |
| H27 | N4 | C11 | 117.9° | 120.0° |
| C20 | C19 | C21 | 111.3° | 109.5° |
| C20 | C19 | H28 | 108.6° | 109.5° |
| C19 | C20 | O5 | 120.9° | 120.0° |
| C19 | C20 | N8 | 121.7° | 120.0° |
| C21 | C19 | H28 | 108.7° | 109.5° |
| C19 | C21 | C22 | 113.8° | 109.5° |
| C19 | C21 | H29 | 108.4° | 109.5° |
| C19 | C21 | H30 | 108.4° | 109.5° |
| O5 | C20 | N8 | 117.2° | 120.0° |
| C22 | C21 | H29 | 108.4° | 109.5° |
| C22 | C21 | H30 | 108.4° | 109.4° |
| C21 | C22 | N5 | 124.0° | 126.0° |
| C21 | C22 | C23 | 129.6° | 126.0° |
| H29 | C21 | H30 | 109.5° | 109.4° |
| N5 | C22 | C23 | 106.3° | 108.0° |
| C22 | N5 | C24 | 109.1° | 109.3° |
| C22 | N5 | H31 | 125.5° | 125.4° |
| C22 | C23 | N6 | 106.9° | 106.9° |
| C22 | C23 | H32 | 126.5° | 126.6° |
| C24 | N5 | H31 | 125.4° | 125.4° |
| N5 | C24 | N6 | 107.9° | 108.7° |
| N5 | C24 | H33 | 126.0° | 125.7° |
| N6 | C23 | H32 | 126.6° | 126.6° |
| C23 | N6 | C24 | 109.7° | 107.2° |
| C23 | N6 | H34 | 125.2° | 126.4° |
| N6 | C24 | H33 | 126.0° | 125.7° |
| C24 | N6 | H34 | 125.2° | 126.4° |
| C41 | C40 | C39 | 118.1° | 120.0° |
| C40 | C41 | C42 | 118.0° | 120.0° |
| C41 | C40 | H52 | 120.9° | 120.0° |
| C40 | C41 | H53 | 121.0° | 120.0° |
| C40 | C39 | C38 | 123.0° | 120.0° |
| C40 | C39 | H51 | 118.5° | 120.0° |
| C39 | C40 | H52 | 121.0° | 120.0° |
| C41 | C42 | C37 | 123.3° | 120.0° |
| C42 | C41 | H53 | 121.0° | 120.0° |
| C41 | C42 | H54 | 118.4° | 120.0° |
| C39 | C38 | C37 | 119.6° | 120.0° |
| C39 | C38 | H50 | 120.2° | 120.0° |
| C38 | C39 | H51 | 118.5° | 120.0° |
| C42 | C37 | C38 | 117.5° | 120.0° |
| C42 | C37 | C36 | 122.2° | 120.0° |
| C37 | C42 | H54 | 118.3° | 120.0° |
| O6 | C27 | C26 | 121.6° | 120.1° |
| O6 | C27 | C28 | 118.2° | 120.0° |
| C27 | O6 | H37 | 109.5° | 114.0° |
| N8 | C35 | C36 | 109.7° | 109.5° |
| N8 | C35 | C34 | 110.7° | 109.5° |
| N8 | C35 | H46 | 109.3° | 109.5° |
| C35 | N8 | H47 | 118.2° | 120.0° |
| C35 | N8 | C20 | 123.6° | 120.0° |
| C38 | C37 | C36 | 119.8° | 120.0° |
| C37 | C38 | H50 | 120.2° | 120.0° |
| C37 | C36 | C35 | 119.2° | 109.5° |
| C37 | C36 | H48 | 107.0° | 109.5° |
| C37 | C36 | H49 | 107.0° | 109.5° |
| C27 | C26 | C25 | 118.3° | 120.0° |
| C26 | C27 | C28 | 120.0° | 119.9° |
| C27 | C26 | H36 | 120.9° | 120.0° |
| C26 | C25 | C30 | 122.2° | 120.0° |
| C26 | C25 | H35 | 118.9° | 119.9° |
| C25 | C26 | H36 | 120.8° | 120.0° |
| C27 | C28 | C29 | 120.3° | 119.9° |
| C27 | C28 | H38 | 119.8° | 120.1° |
| C36 | C35 | C34 | 109.3° | 109.4° |
| C36 | C35 | H46 | 109.3° | 109.4° |
| C35 | C36 | H48 | 107.0° | 109.4° |
| C35 | C36 | H49 | 107.0° | 109.5° |
| C35 | C34 | N7 | 114.6° | 109.4° |
| C35 | C34 | H44 | 108.2° | 109.5° |
| C35 | C34 | H45 | 108.2° | 109.5° |
| C34 | C35 | H46 | 108.4° | 109.5° |
| C25 | C30 | C29 | 120.4° | 120.2° |
| C25 | C30 | C31 | 122.1° | 119.9° |
| C30 | C25 | H35 | 118.9° | 120.0° |
| C28 | C29 | C30 | 118.5° | 120.0° |
| C29 | C28 | H38 | 119.9° | 120.0° |
| C28 | C29 | H39 | 120.7° | 119.9° |
| O7 | C33 | C32 | 124.3° | 120.0° |
| O7 | C33 | N9 | 125.8° | 120.0° |
| C34 | N7 | C32 | 113.5° | 111.0° |
| C34 | N7 | H43 | 108.5° | 111.1° |
| N7 | C34 | H44 | 108.2° | 109.5° |
| N7 | C34 | H45 | 108.1° | 109.5° |
| N7 | C32 | C33 | 108.8° | 109.5° |
| N7 | C32 | C31 | 109.8° | 109.5° |
| N7 | C32 | H42 | 109.8° | 109.5° |
| C32 | N7 | H43 | 108.5° | 111.0° |
| C29 | C30 | C31 | 117.3° | 119.9° |
| C30 | C29 | H39 | 120.7° | 120.0° |
| C30 | C31 | C32 | 111.7° | 109.5° |
| C30 | C31 | H40 | 108.9° | 109.4° |
| C30 | C31 | H41 | 108.9° | 109.4° |
| C33 | C32 | C31 | 111.7° | 109.5° |
| C33 | C32 | H42 | 108.6° | 109.4° |
| C32 | C33 | N9 | 109.8° | 120.0° |
| C32 | C31 | H40 | 108.9° | 109.5° |
| C32 | C31 | H41 | 108.9° | 109.5° |
| C31 | C32 | H42 | 108.1° | 109.5° |
| H40 | C31 | H41 | 109.5° | 109.5° |
| H44 | C34 | H45 | 109.5° | 109.5° |
| H47 | N8 | C20 | 118.2° | 120.0° |
| H48 | C36 | H49 | 109.5° | 109.5° |
| C43 | N9 | H55 | 121.5° | 120.0° |
| N9 | C43 | C44 | 108.2° | 109.5° |
| N9 | C43 | C45 | 110.6° | 109.5° |
| N9 | C43 | H56 | 108.5° | 109.5° |
| C43 | N9 | C33 | 117.0° | 120.0° |
| H55 | N9 | C33 | 121.6° | 120.0° |
| C44 | C43 | C45 | 114.0° | 109.5° |
| C44 | C43 | H56 | 107.9° | 109.5° |
| C43 | C44 | O8 | 120.6° | 120.0° |
| C43 | C44 | N10 | 116.3° | 120.0° |
| C45 | C43 | H56 | 107.6° | 109.5° |
| C43 | C45 | O9 | 109.8° | 109.5° |
| C43 | C45 | C46 | 113.5° | 109.5° |
| C43 | C45 | H57 | 107.3° | 109.5° |
| O8 | C44 | N10 | 123.1° | 120.0° |
| O9 | C45 | C46 | 109.7° | 109.5° |
| O9 | C45 | H57 | 108.7° | 109.5° |
| C45 | O9 | H58 | 109.5° | 114.0° |
| C46 | C45 | H57 | 107.7° | 109.5° |
| C45 | C46 | H59 | 109.5° | 109.5° |
| C45 | C46 | H60 | 109.5° | 109.5° |
| C45 | C46 | H61 | 109.4° | 109.5° |
| H59 | C46 | H60 | 109.5° | 109.5° |
| H59 | C46 | H61 | 109.5° | 109.5° |
| H60 | C46 | H61 | 109.4° | 109.4° |
| C47 | N10 | C51 | 112.8° | 108.7° |
| N10 | C47 | C48 | 113.5° | 109.9° |
| N10 | C47 | C49 | 104.6° | 107.3° |
| N10 | C47 | H62 | 111.1° | 109.9° |
| C47 | N10 | C44 | 120.1° | 125.6° |
| N10 | C51 | C50 | 104.6° | 104.9° |
| N10 | C51 | H67 | 110.7° | 110.4° |
| N10 | C51 | H68 | 110.7° | 110.3° |
| C51 | N10 | C44 | 125.9° | 125.7° |
| C48 | C47 | C49 | 107.6° | 109.8° |
| C48 | C47 | H62 | 110.2° | 109.9° |
| C47 | C48 | O10 | 124.7° | 120.0° |
| C47 | C48 | O11 | 115.1° | 120.0° |
| C49 | C47 | H62 | 109.6° | 110.0° |
| C47 | C49 | C50 | 108.3° | 102.9° |
| C47 | C49 | H63 | 109.8° | 110.7° |
| C47 | C49 | H64 | 109.8° | 110.7° |
| O10 | C48 | O11 | 120.1° | 120.0° |
| C48 | O11 | H69 | 109.5° | 117.0° |
| C50 | C49 | H63 | 109.8° | 110.7° |
| C50 | C49 | H64 | 109.7° | 110.8° |
| C49 | C50 | C51 | 109.0° | 101.7° |
| C49 | C50 | H65 | 109.6° | 111.0° |
| C49 | C50 | H66 | 109.6° | 111.0° |
| H63 | C49 | H64 | 109.5° | 110.8° |
| C51 | C50 | H65 | 109.6° | 111.1° |
| C51 | C50 | H66 | 109.6° | 110.8° |
| C50 | C51 | H67 | 110.7° | 110.4° |
| C50 | C51 | H68 | 110.7° | 110.2° |
| H65 | C50 | H66 | 109.5° | 110.9° |
| H67 | C51 | H68 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 124.6° | 120.0° |
| N1 | C1 | C2 | H3 | 119.0° | 120.0° |
| N1 | C1 | C3 | H3 | 118.5° | 120.0° |
| N1 | C1 | C2 | O1 | 26.9° | 20.0° |
| N1 | C1 | C3 | O2 | 32.0° | 65.0° |
| N1 | C1 | C3 | H4 | 152.6° | 55.0° |
| N1 | C1 | C3 | H5 | 88.6° | 175.0° |
| N1 | C1 | C2 | N2 | 158.3° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 56.9° | 60.0° |
| H1 | N1 | C1 | H3 | 61.2° | 179.9° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C3 | 176.9° | 63.9° |
| H2 | N1 | C1 | H3 | 58.8° | 56.0° |
| C2 | C1 | C3 | H3 | 116.6° | 120.0° |
| C1 | C2 | O1 | N2 | 174.3° | 179.9° |
| C2 | C1 | C3 | O2 | 92.8° | 175.1° |
| C2 | C1 | C3 | H4 | 27.8° | 65.0° |
| C2 | C1 | C3 | H5 | 146.5° | 55.0° |
| C1 | C2 | N2 | C4 | 167.3° | 180.0° |
| C1 | C2 | N2 | H7 | 12.7° | 0.1° |
| C3 | C1 | C2 | O1 | 97.8° | 100.0° |
| C1 | C3 | O2 | H4 | 120.6° | 120.0° |
| C1 | C3 | O2 | H5 | 120.6° | 120.1° |
| C1 | C3 | H4 | H5 | 118.1° | 120.0° |
| C1 | C3 | O2 | H6 | 180.0° | 180.0° |
| C3 | C1 | C2 | N2 | 77.1° | 80.0° |
| H3 | C1 | C2 | O1 | 145.8° | 140.0° |
| H3 | C1 | C3 | O2 | 150.5° | 55.0° |
| H3 | C1 | C3 | H4 | 88.9° | 175.0° |
| H3 | C1 | C3 | H5 | 29.9° | 65.1° |
| H3 | C1 | C2 | N2 | 39.3° | 40.0° |
| O1 | C2 | N2 | C4 | 7.5° | 0.0° |
| O1 | C2 | N2 | H7 | 172.5° | 180.0° |
| O2 | C3 | H4 | H5 | 118.2° | 120.0° |
| H4 | C3 | O2 | H6 | 59.4° | 60.0° |
| H5 | C3 | O2 | H6 | 59.4° | 59.9° |
| C4 | N2 | H7 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 121.8° | 120.0° |
| N2 | C4 | C5 | H8 | 119.3° | 120.0° |
| N2 | C4 | C6 | H8 | 120.8° | 120.0° |
| N2 | C4 | C5 | O3 | 23.2° | 0.0° |
| N2 | C4 | C6 | C7 | 59.3° | 65.0° |
| N2 | C4 | C6 | H9 | 61.2° | 55.0° |
| N2 | C4 | C6 | H10 | 179.8° | 175.0° |
| N2 | C4 | C5 | N3 | 156.1° | 180.0° |
| H7 | N2 | C4 | C5 | 86.4° | 25.0° |
| H7 | N2 | C4 | C6 | 34.6° | 95.0° |
| H7 | N2 | C4 | H8 | 154.9° | 145.0° |
| C5 | C4 | C6 | H8 | 118.7° | 120.0° |
| C4 | C5 | O3 | N3 | 179.2° | 180.0° |
| C5 | C4 | C6 | C7 | 179.8° | 175.0° |
| C5 | C4 | C6 | H9 | 59.2° | 65.0° |
| C5 | C4 | C6 | H10 | 59.7° | 55.1° |
| C4 | C5 | N3 | C10 | 178.9° | 180.0° |
| C4 | C5 | N3 | H18 | 1.0° | 0.0° |
| C5 | C4 | N2 | C2 | 93.6° | 155.0° |
| C6 | C4 | C5 | O3 | 98.7° | 120.0° |
| C4 | C6 | C7 | H9 | 120.5° | 120.0° |
| C4 | C6 | C7 | H10 | 120.5° | 119.9° |
| C4 | C6 | H9 | H10 | 118.4° | 120.0° |
| C4 | C6 | C7 | C8 | 164.9° | 175.0° |
| C4 | C6 | C7 | C9 | 72.4° | 64.9° |
| C4 | C6 | C7 | H11 | 46.7° | 55.0° |
| C6 | C4 | N2 | C2 | 145.4° | 85.0° |
| C6 | C4 | C5 | N3 | 82.1° | 60.0° |
| H8 | C4 | C5 | O3 | 142.4° | 120.0° |
| H8 | C4 | C6 | C7 | 61.5° | 55.0° |
| H8 | C4 | C6 | H9 | 178.0° | 175.0° |
| H8 | C4 | C6 | H10 | 59.0° | 64.9° |
| H8 | C4 | N2 | C2 | 25.1° | 35.0° |
| H8 | C4 | C5 | N3 | 36.8° | 60.0° |
| O3 | C5 | N3 | C10 | 0.3° | 0.0° |
| O3 | C5 | N3 | H18 | 179.7° | 180.0° |
| C7 | C6 | H9 | H10 | 118.4° | 120.0° |
| C6 | C7 | C8 | C9 | 121.2° | 120.1° |
| C6 | C7 | C8 | H11 | 117.9° | 120.0° |
| C6 | C7 | C9 | H11 | 118.7° | 120.0° |
| C6 | C7 | C8 | H12 | 180.0° | 60.0° |
| C6 | C7 | C8 | H13 | 60.0° | 179.9° |
| C6 | C7 | C8 | H14 | 60.0° | 60.0° |
| C6 | C7 | C9 | H15 | 180.0° | 60.0° |
| C6 | C7 | C9 | H16 | 60.0° | 60.0° |
| C6 | C7 | C9 | H17 | 60.0° | 180.0° |
| H9 | C6 | C7 | C8 | 44.4° | 55.0° |
| H9 | C6 | C7 | C9 | 167.1° | 175.0° |
| H9 | C6 | C7 | H11 | 73.9° | 65.0° |
| H10 | C6 | C7 | C8 | 74.6° | 65.1° |
| H10 | C6 | C7 | C9 | 48.1° | 55.0° |
| H10 | C6 | C7 | H11 | 167.2° | 175.0° |
| C8 | C7 | C9 | H11 | 120.8° | 120.0° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C7 | C9 | H15 | 59.5° | 60.0° |
| C8 | C7 | C9 | H16 | 60.5° | 180.0° |
| C8 | C7 | C9 | H17 | 179.5° | 60.0° |
| C9 | C7 | C8 | H12 | 58.8° | 60.0° |
| C9 | C7 | C8 | H13 | 178.8° | 60.0° |
| C9 | C7 | C8 | H14 | 61.2° | 179.9° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| C7 | C9 | H15 | H17 | 120.0° | 120.0° |
| C7 | C9 | H16 | H17 | 120.0° | 120.1° |
| H11 | C7 | C8 | H12 | 62.1° | 180.0° |
| H11 | C7 | C8 | H13 | 57.9° | 60.0° |
| H11 | C7 | C8 | H14 | 177.9° | 60.0° |
| H11 | C7 | C9 | H15 | 61.3° | 180.0° |
| H11 | C7 | C9 | H16 | 178.7° | 60.0° |
| H11 | C7 | C9 | H17 | 58.7° | 60.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H15 | C9 | H16 | H17 | 120.0° | 119.9° |
| C10 | N3 | H18 | C5 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 119.1° | 120.0° |
| N3 | C10 | C11 | H19 | 122.3° | 120.0° |
| N3 | C10 | C12 | H19 | 119.0° | 120.0° |
| N3 | C10 | C11 | O4 | 32.6° | 0.0° |
| N3 | C10 | C12 | C13 | 67.5° | 65.0° |
| N3 | C10 | C12 | H20 | 53.1° | 55.0° |
| N3 | C10 | C12 | H21 | 171.9° | 175.0° |
| N3 | C10 | C11 | N4 | 153.3° | 180.0° |
| H18 | N3 | C10 | C11 | 63.3° | 25.0° |
| H18 | N3 | C10 | C12 | 56.8° | 95.0° |
| H18 | N3 | C10 | H19 | 174.9° | 145.0° |
| C11 | C10 | C12 | H19 | 118.9° | 120.1° |
| C10 | C11 | O4 | N4 | 173.8° | 180.0° |
| C11 | C10 | C12 | C13 | 170.4° | 175.1° |
| C11 | C10 | C12 | H20 | 69.0° | 65.0° |
| C11 | C10 | C12 | H21 | 49.8° | 55.0° |
| C10 | C11 | N4 | C19 | 169.2° | 180.0° |
| C10 | C11 | N4 | H27 | 10.8° | 0.0° |
| C11 | C10 | N3 | C5 | 116.7° | 155.0° |
| C12 | C10 | C11 | O4 | 86.5° | 120.0° |
| C10 | C12 | C13 | H20 | 120.6° | 120.0° |
| C10 | C12 | C13 | H21 | 120.6° | 120.0° |
| C10 | C12 | H20 | H21 | 118.1° | 120.0° |
| C10 | C12 | C13 | C14 | 78.6° | 90.0° |
| C10 | C12 | C13 | C15 | 100.6° | 90.3° |
| C12 | C10 | N3 | C5 | 123.2° | 85.0° |
| C12 | C10 | C11 | N4 | 87.5° | 60.0° |
| H19 | C10 | C11 | O4 | 154.9° | 120.0° |
| H19 | C10 | C12 | C13 | 51.5° | 55.0° |
| H19 | C10 | C12 | H20 | 172.1° | 175.0° |
| H19 | C10 | C12 | H21 | 69.1° | 65.1° |
| H19 | C10 | N3 | C5 | 5.0° | 35.0° |
| H19 | C10 | C11 | N4 | 31.1° | 60.0° |
| O4 | C11 | N4 | C19 | 16.9° | 0.0° |
| O4 | C11 | N4 | H27 | 163.1° | 180.0° |
| C13 | C12 | H20 | H21 | 118.2° | 120.0° |
| C12 | C13 | C14 | C15 | 179.3° | 179.6° |
| C12 | C13 | C14 | C16 | 178.6° | 180.0° |
| C12 | C13 | C14 | H22 | 1.4° | 0.0° |
| C12 | C13 | C15 | C17 | 179.9° | 180.0° |
| C12 | C13 | C15 | H23 | 0.1° | 0.1° |
| H20 | C12 | C13 | C14 | 42.0° | 29.9° |
| H20 | C12 | C13 | C15 | 138.8° | 149.7° |
| H21 | C12 | C13 | C14 | 160.8° | 150.0° |
| H21 | C12 | C13 | C15 | 20.0° | 29.7° |
| C13 | C14 | C16 | H22 | 180.0° | 180.0° |
| C14 | C13 | C15 | C17 | 0.9° | 0.3° |
| C14 | C13 | C15 | H23 | 179.1° | 179.7° |
| C13 | C14 | C16 | C18 | 2.2° | 0.0° |
| C13 | C14 | C16 | H24 | 177.8° | 180.0° |
| C15 | C13 | C14 | C16 | 0.7° | 0.3° |
| C15 | C13 | C14 | H22 | 179.3° | 179.7° |
| C13 | C15 | C17 | H23 | 180.0° | 179.9° |
| C13 | C15 | C17 | C18 | 5.2° | 0.0° |
| C13 | C15 | C17 | H25 | 174.7° | 180.0° |
| C14 | C16 | C18 | H24 | 180.0° | 180.0° |
| C14 | C16 | C18 | C17 | 6.4° | 0.2° |
| C14 | C16 | C18 | H26 | 173.6° | 180.0° |
| H22 | C14 | C16 | C18 | 177.8° | 180.0° |
| H22 | C14 | C16 | H24 | 2.2° | 0.0° |
| C15 | C17 | C18 | C16 | 7.9° | 0.2° |
| C15 | C17 | C18 | H25 | 180.0° | 180.0° |
| C15 | C17 | C18 | H26 | 172.2° | 180.0° |
| H23 | C15 | C17 | C18 | 174.8° | 180.0° |
| H23 | C15 | C17 | H25 | 5.3° | 0.0° |
| C16 | C18 | C17 | H26 | 180.0° | 179.8° |
| C16 | C18 | C17 | H25 | 172.1° | 179.7° |
| H24 | C16 | C18 | C17 | 173.5° | 179.7° |
| H24 | C16 | C18 | H26 | 6.5° | 0.0° |
| H25 | C17 | C18 | H26 | 7.9° | 0.0° |
| C19 | N4 | H27 | C11 | 180.0° | 180.0° |
| N4 | C19 | C20 | C21 | 120.7° | 120.0° |
| N4 | C19 | C20 | H28 | 119.6° | 120.0° |
| N4 | C19 | C21 | H28 | 119.5° | 120.0° |
| N4 | C19 | C20 | O5 | 135.9° | 0.0° |
| N4 | C19 | C21 | C22 | 54.8° | 65.0° |
| N4 | C19 | C21 | H29 | 65.8° | 55.0° |
| N4 | C19 | C21 | H30 | 175.5° | 175.0° |
| N4 | C19 | C20 | N8 | 38.8° | 180.0° |
| H27 | N4 | C19 | C20 | 36.3° | 25.0° |
| H27 | N4 | C19 | C21 | 85.7° | 95.0° |
| H27 | N4 | C19 | H28 | 155.3° | 145.0° |
| C20 | C19 | C21 | H28 | 119.6° | 120.0° |
| C19 | C20 | O5 | N8 | 174.9° | 180.0° |
| C20 | C19 | C21 | C22 | 175.8° | 175.0° |
| C20 | C19 | C21 | H29 | 55.1° | 65.0° |
| C20 | C19 | C21 | H30 | 63.6° | 55.0° |
| C19 | C20 | N8 | C35 | 168.2° | 180.0° |
| C19 | C20 | N8 | H47 | 11.8° | 0.0° |
| C20 | C19 | N4 | C11 | 143.7° | 155.0° |
| C21 | C19 | C20 | O5 | 15.1° | 120.0° |
| C19 | C21 | C22 | H29 | 120.6° | 120.0° |
| C19 | C21 | C22 | H30 | 120.6° | 120.0° |
| C19 | C21 | H29 | H30 | 118.0° | 120.0° |
| C19 | C21 | C22 | N5 | 90.5° | 95.0° |
| C19 | C21 | C22 | C23 | 84.8° | 85.3° |
| C21 | C19 | N4 | C11 | 94.3° | 85.0° |
| C21 | C19 | C20 | N8 | 159.6° | 60.0° |
| H28 | C19 | C20 | O5 | 104.5° | 120.0° |
| H28 | C19 | C21 | C22 | 64.7° | 55.0° |
| H28 | C19 | C21 | H29 | 174.7° | 175.0° |
| H28 | C19 | C21 | H30 | 56.0° | 65.0° |
| H28 | C19 | N4 | C11 | 24.7° | 35.0° |
| H28 | C19 | C20 | N8 | 80.8° | 60.0° |
| O5 | C20 | N8 | C35 | 6.7° | 0.0° |
| O5 | C20 | N8 | H47 | 173.3° | 180.0° |
| C22 | C21 | H29 | H30 | 118.0° | 119.9° |
| C21 | C22 | N5 | C23 | 176.3° | 179.8° |
| C21 | C22 | N5 | C24 | 179.4° | 179.9° |
| C21 | C22 | N5 | H31 | 0.6° | 0.1° |
| C21 | C22 | C23 | N6 | 179.7° | 180.0° |
| C21 | C22 | C23 | H32 | 0.4° | 0.1° |
| H29 | C21 | C22 | N5 | 30.1° | 25.0° |
| H29 | C21 | C22 | C23 | 154.5° | 154.7° |
| H30 | C21 | C22 | N5 | 148.9° | 145.0° |
| H30 | C21 | C22 | C23 | 35.8° | 34.8° |
| C22 | N5 | C24 | H31 | 180.0° | 179.8° |
| N5 | C22 | C23 | N6 | 3.7° | 0.2° |
| N5 | C22 | C23 | H32 | 176.3° | 179.7° |
| C22 | N5 | C24 | N6 | 1.2° | 0.2° |
| C22 | N5 | C24 | H33 | 178.9° | 180.0° |
| C23 | C22 | N5 | C24 | 3.1° | 0.3° |
| C23 | C22 | N5 | H31 | 176.9° | 179.9° |
| C22 | C23 | N6 | H32 | 180.0° | 179.9° |
| C22 | C23 | N6 | C24 | 3.1° | 0.1° |
| C22 | C23 | N6 | H34 | 176.9° | 179.9° |
| N5 | C24 | N6 | C23 | 1.2° | 0.1° |
| N5 | C24 | N6 | H33 | 180.0° | 179.8° |
| N5 | C24 | N6 | H34 | 178.8° | 179.8° |
| H31 | N5 | C24 | N6 | 178.8° | 180.0° |
| H31 | N5 | C24 | H33 | 1.1° | 0.2° |
| C23 | N6 | C24 | H34 | 180.0° | 179.8° |
| C23 | N6 | C24 | H33 | 178.8° | 179.8° |
| H32 | C23 | N6 | C24 | 176.9° | 179.8° |
| H32 | C23 | N6 | H34 | 3.1° | 0.0° |
| H33 | C24 | N6 | H34 | 1.2° | 0.0° |
| C41 | C40 | C39 | H52 | 180.0° | 179.8° |
| C40 | C41 | C42 | H53 | 180.0° | 179.7° |
| C41 | C40 | C39 | C38 | 3.4° | 0.0° |
| C40 | C41 | C42 | C37 | 5.0° | 0.6° |
| C41 | C40 | C39 | H51 | 176.6° | 180.0° |
| C40 | C41 | C42 | H54 | 175.0° | 179.9° |
| C39 | C40 | C41 | C42 | 3.3° | 0.3° |
| C40 | C39 | C38 | H51 | 180.0° | 179.9° |
| C40 | C39 | C38 | C37 | 4.7° | 0.1° |
| C40 | C39 | C38 | H50 | 175.3° | 180.0° |
| C39 | C40 | C41 | H53 | 176.7° | 180.0° |
| C41 | C42 | C37 | H54 | 180.0° | 179.3° |
| C41 | C42 | C37 | C38 | 6.2° | 0.7° |
| C41 | C42 | C37 | C36 | 177.6° | 179.7° |
| C42 | C41 | C40 | H52 | 176.7° | 179.9° |
| C39 | C38 | C37 | C42 | 5.8° | 0.4° |
| C39 | C38 | C37 | H50 | 180.0° | 179.9° |
| C39 | C38 | C37 | C36 | 177.5° | 179.9° |
| C38 | C39 | C40 | H52 | 176.6° | 179.8° |
| C42 | C37 | C38 | C36 | 171.6° | 179.6° |
| C42 | C37 | C36 | C35 | 41.8° | 90.4° |
| C42 | C37 | C36 | H48 | 79.6° | 149.7° |
| C42 | C37 | C36 | H49 | 163.2° | 29.7° |
| C42 | C37 | C38 | H50 | 174.1° | 179.7° |
| C37 | C42 | C41 | H53 | 175.0° | 179.7° |
| O6 | C27 | C26 | C28 | 176.2° | 180.0° |
| O6 | C27 | C26 | C25 | 177.0° | 179.9° |
| O6 | C27 | C28 | C29 | 179.8° | 179.9° |
| O6 | C27 | C26 | H36 | 2.9° | 0.0° |
| O6 | C27 | C28 | H38 | 0.2° | 0.1° |
| N8 | C35 | C36 | C37 | 57.7° | 65.0° |
| N8 | C35 | C36 | C34 | 121.6° | 120.0° |
| N8 | C35 | C36 | H46 | 119.9° | 120.0° |
| N8 | C35 | C34 | H46 | 119.9° | 120.1° |
| N8 | C35 | C34 | N7 | 55.9° | 55.0° |
| N8 | C35 | C34 | H44 | 176.7° | 65.0° |
| N8 | C35 | C34 | H45 | 64.8° | 175.0° |
| C35 | N8 | H47 | C20 | 180.0° | 180.0° |
| N8 | C35 | C36 | H48 | 179.1° | 55.0° |
| N8 | C35 | C36 | H49 | 63.7° | 175.0° |
| C38 | C37 | C36 | C35 | 147.0° | 90.0° |
| C38 | C37 | C36 | H48 | 91.6° | 29.9° |
| C38 | C37 | C36 | H49 | 25.6° | 149.9° |
| C37 | C38 | C39 | H51 | 175.3° | 180.0° |
| C38 | C37 | C42 | H54 | 173.8° | 180.0° |
| C37 | C36 | C35 | H48 | 121.4° | 120.0° |
| C37 | C36 | C35 | H49 | 121.4° | 120.0° |
| C37 | C36 | C35 | C34 | 179.3° | 175.0° |
| C37 | C36 | C35 | H46 | 62.2° | 55.0° |
| C37 | C36 | H48 | H49 | 115.6° | 120.1° |
| C36 | C37 | C38 | H50 | 2.5° | 0.1° |
| C36 | C37 | C42 | H54 | 2.4° | 0.4° |
| C27 | C26 | C25 | H36 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.2° | 0.0° |
| C26 | C27 | C28 | C29 | 3.5° | 0.0° |
| C27 | C26 | C25 | H35 | 179.8° | 179.7° |
| C26 | C27 | O6 | H37 | 180.0° | 90.0° |
| C26 | C27 | C28 | H38 | 176.5° | 180.0° |
| C25 | C26 | C27 | C28 | 0.8° | 0.0° |
| C26 | C25 | C30 | H35 | 180.0° | 179.8° |
| C26 | C25 | C30 | C29 | 1.4° | 0.0° |
| C26 | C25 | C30 | C31 | 175.9° | 179.8° |
| C27 | C28 | C29 | H38 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 5.0° | 0.0° |
| C28 | C27 | C26 | H36 | 179.1° | 180.0° |
| C28 | C27 | O6 | H37 | 3.7° | 90.0° |
| C27 | C28 | C29 | H39 | 175.0° | 180.0° |
| C36 | C35 | C34 | H46 | 119.1° | 119.9° |
| C36 | C35 | C34 | N7 | 176.9° | 175.0° |
| C36 | C35 | C34 | H44 | 62.4° | 55.0° |
| C36 | C35 | C34 | H45 | 56.2° | 65.0° |
| C36 | C35 | N8 | H47 | 29.7° | 95.0° |
| C35 | C36 | H48 | H49 | 115.6° | 120.0° |
| C36 | C35 | N8 | C20 | 150.2° | 85.0° |
| C35 | C34 | N7 | H44 | 120.7° | 120.0° |
| C35 | C34 | N7 | H45 | 120.8° | 120.0° |
| C35 | C34 | N7 | C32 | 129.5° | 173.2° |
| C35 | C34 | N7 | H43 | 109.8° | 62.9° |
| C35 | C34 | H44 | H45 | 117.7° | 120.0° |
| C34 | C35 | N8 | H47 | 91.0° | 25.0° |
| C34 | C35 | C36 | H48 | 59.4° | 65.0° |
| C34 | C35 | C36 | H49 | 57.9° | 55.0° |
| C34 | C35 | N8 | C20 | 89.0° | 155.1° |
| C25 | C30 | C29 | C28 | 4.0° | 0.0° |
| C25 | C30 | C29 | C31 | 174.7° | 179.7° |
| C25 | C30 | C31 | C32 | 72.8° | 83.8° |
| C30 | C25 | C26 | H36 | 179.8° | 180.0° |
| C25 | C30 | C29 | H39 | 176.0° | 180.0° |
| C25 | C30 | C31 | H40 | 47.6° | 156.2° |
| C25 | C30 | C31 | H41 | 166.9° | 36.2° |
| C28 | C29 | C30 | H39 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 178.7° | 179.7° |
| O7 | C33 | C32 | N7 | 15.1° | 0.1° |
| O7 | C33 | C32 | N9 | 175.1° | 179.9° |
| O7 | C33 | C32 | C31 | 106.4° | 120.0° |
| O7 | C33 | C32 | H42 | 134.5° | 120.0° |
| O7 | C33 | N9 | C43 | 15.1° | 0.0° |
| O7 | C33 | N9 | H55 | 164.9° | 180.0° |
| C34 | N7 | C32 | H43 | 120.6° | 124.0° |
| C34 | N7 | C32 | C33 | 84.5° | 154.3° |
| C34 | N7 | C32 | C31 | 153.0° | 85.7° |
| C34 | N7 | C32 | H42 | 34.3° | 34.4° |
| N7 | C34 | H44 | H45 | 117.6° | 120.0° |
| N7 | C34 | C35 | H46 | 64.0° | 65.1° |
| N7 | C32 | C31 | C30 | 69.8° | 57.8° |
| N7 | C32 | C33 | C31 | 121.4° | 120.0° |
| N7 | C32 | C33 | H42 | 119.5° | 120.0° |
| N7 | C32 | C31 | H42 | 119.7° | 120.0° |
| N7 | C32 | C31 | H40 | 50.6° | 62.2° |
| N7 | C32 | C31 | H41 | 169.9° | 177.8° |
| C32 | N7 | C34 | H44 | 8.8° | 66.8° |
| C32 | N7 | C34 | H45 | 109.7° | 53.2° |
| N7 | C32 | C33 | N9 | 160.0° | 180.0° |
| C29 | C30 | C31 | C32 | 101.9° | 96.5° |
| C29 | C30 | C25 | H35 | 178.6° | 179.7° |
| C30 | C29 | C28 | H38 | 175.0° | 180.0° |
| C29 | C30 | C31 | H40 | 137.8° | 23.6° |
| C29 | C30 | C31 | H41 | 18.4° | 143.6° |
| C30 | C31 | C32 | C33 | 51.0° | 62.2° |
| C30 | C31 | C32 | H40 | 120.3° | 120.0° |
| C30 | C31 | C32 | H41 | 120.3° | 120.0° |
| C31 | C30 | C25 | H35 | 4.1° | 0.0° |
| C31 | C30 | C29 | H39 | 1.3° | 0.3° |
| C30 | C31 | H40 | H41 | 118.9° | 120.0° |
| C30 | C31 | C32 | H42 | 170.5° | 177.8° |
| C33 | C32 | C31 | H42 | 119.5° | 120.0° |
| C33 | C32 | C31 | H40 | 171.4° | 177.8° |
| C33 | C32 | C31 | H41 | 69.3° | 57.7° |
| C33 | C32 | N7 | H43 | 154.9° | 81.7° |
| C32 | C33 | N9 | C43 | 169.9° | 180.0° |
| C32 | C33 | N9 | H55 | 10.1° | 0.0° |
| C32 | C31 | H40 | H41 | 119.0° | 120.0° |
| C31 | C32 | N7 | H43 | 32.4° | 38.3° |
| C31 | C32 | C33 | N9 | 78.6° | 60.0° |
| H35 | C25 | C26 | H36 | 0.1° | 0.2° |
| H38 | C28 | C29 | H39 | 5.0° | 0.0° |
| H40 | C31 | C32 | H42 | 69.2° | 57.8° |
| H41 | C31 | C32 | H42 | 50.2° | 62.2° |
| H42 | C32 | N7 | H43 | 86.3° | 158.4° |
| H42 | C32 | C33 | N9 | 40.5° | 60.0° |
| H43 | N7 | C34 | H44 | 129.4° | 57.1° |
| H43 | N7 | C34 | H45 | 10.9° | 177.1° |
| H44 | C34 | C35 | H46 | 56.8° | 175.0° |
| H45 | C34 | C35 | H46 | 175.3° | 54.9° |
| H46 | C35 | N8 | H47 | 149.7° | 145.0° |
| H46 | C35 | C36 | H48 | 59.2° | 175.0° |
| H46 | C35 | C36 | H49 | 176.4° | 65.0° |
| H46 | C35 | N8 | C20 | 30.3° | 35.0° |
| H50 | C38 | C39 | H51 | 4.7° | 0.1° |
| H51 | C39 | C40 | H52 | 3.4° | 0.3° |
| H52 | C40 | C41 | H53 | 3.3° | 0.3° |
| H53 | C41 | C42 | H54 | 5.0° | 0.4° |
| C43 | N9 | H55 | C33 | 180.0° | 180.0° |
| N9 | C43 | C44 | C45 | 123.5° | 120.0° |
| N9 | C43 | C44 | H56 | 117.1° | 120.0° |
| N9 | C43 | C45 | H56 | 118.3° | 120.0° |
| N9 | C43 | C44 | O8 | 58.3° | 35.1° |
| N9 | C43 | C45 | O9 | 177.2° | 54.3° |
| N9 | C43 | C45 | C46 | 59.7° | 174.3° |
| N9 | C43 | C45 | H57 | 59.2° | 65.6° |
| N9 | C43 | C44 | N10 | 121.1° | 145.0° |
| H55 | N9 | C43 | C44 | 75.7° | 25.0° |
| H55 | N9 | C43 | C45 | 49.7° | 95.0° |
| H55 | N9 | C43 | H56 | 167.5° | 145.0° |
| C44 | C43 | C45 | H56 | 119.6° | 120.0° |
| C43 | C44 | O8 | N10 | 179.3° | 179.9° |
| C44 | C43 | C45 | O9 | 60.7° | 174.3° |
| C44 | C43 | C45 | C46 | 62.5° | 65.7° |
| C44 | C43 | C45 | H57 | 178.7° | 54.4° |
| C43 | C44 | N10 | C47 | 174.5° | 175.2° |
| C43 | C44 | N10 | C51 | 8.1° | 4.4° |
| C44 | C43 | N9 | C33 | 104.2° | 155.0° |
| C45 | C43 | C44 | O8 | 65.2° | 84.9° |
| C43 | C45 | O9 | C46 | 125.3° | 120.0° |
| C43 | C45 | O9 | H57 | 117.2° | 120.0° |
| C43 | C45 | C46 | H57 | 118.7° | 120.0° |
| C43 | C45 | O9 | H58 | 180.0° | 60.0° |
| C43 | C45 | C46 | H59 | 180.0° | 64.2° |
| C43 | C45 | C46 | H60 | 60.0° | 175.7° |
| C43 | C45 | C46 | H61 | 60.0° | 55.8° |
| C45 | C43 | N9 | C33 | 130.3° | 85.0° |
| C45 | C43 | C44 | N10 | 115.5° | 95.0° |
| H56 | C43 | C44 | O8 | 175.4° | 155.1° |
| H56 | C43 | C45 | O9 | 58.9° | 65.6° |
| H56 | C43 | C45 | C46 | 178.0° | 54.4° |
| H56 | C43 | C45 | H57 | 59.1° | 174.4° |
| H56 | C43 | N9 | C33 | 12.5° | 35.0° |
| H56 | C43 | C44 | N10 | 3.9° | 25.0° |
| O8 | C44 | N10 | C47 | 4.8° | 4.9° |
| O8 | C44 | N10 | C51 | 171.2° | 175.5° |
| O9 | C45 | C46 | H57 | 118.1° | 120.0° |
| O9 | C45 | C46 | H59 | 56.8° | 55.7° |
| O9 | C45 | C46 | H60 | 176.8° | 64.3° |
| O9 | C45 | C46 | H61 | 63.3° | 175.7° |
| C46 | C45 | O9 | H58 | 54.7° | 180.0° |
| C45 | C46 | H59 | H60 | 120.0° | 120.0° |
| C45 | C46 | H59 | H61 | 120.0° | 120.0° |
| C45 | C46 | H60 | H61 | 120.0° | 120.0° |
| H57 | C45 | O9 | H58 | 62.8° | 60.0° |
| H57 | C45 | C46 | H59 | 61.3° | 175.7° |
| H57 | C45 | C46 | H60 | 58.7° | 55.7° |
| H57 | C45 | C46 | H61 | 178.6° | 64.3° |
| H59 | C46 | H60 | H61 | 120.0° | 120.0° |
| C47 | N10 | C51 | C44 | 167.3° | 179.6° |
| N10 | C47 | C48 | C49 | 115.2° | 117.8° |
| N10 | C47 | C48 | H62 | 125.4° | 121.1° |
| N10 | C47 | C49 | H62 | 119.2° | 119.5° |
| N10 | C47 | C48 | O10 | 151.5° | 0.1° |
| N10 | C47 | C48 | O11 | 32.2° | 180.0° |
| N10 | C47 | C49 | C50 | 2.0° | 22.2° |
| N10 | C47 | C49 | H63 | 121.8° | 96.1° |
| N10 | C47 | C49 | H64 | 117.8° | 140.6° |
| C47 | N10 | C51 | C50 | 8.1° | 23.7° |
| C47 | N10 | C51 | H67 | 111.1° | 142.7° |
| C47 | N10 | C51 | H68 | 127.3° | 95.0° |
| C51 | N10 | C47 | C48 | 120.9° | 118.6° |
| C51 | N10 | C47 | C49 | 4.0° | 0.8° |
| C51 | N10 | C47 | H62 | 114.2° | 120.3° |
| N10 | C51 | C50 | C49 | 9.1° | 36.7° |
| N10 | C51 | C50 | H67 | 119.2° | 119.0° |
| N10 | C51 | C50 | H68 | 119.3° | 118.8° |
| N10 | C51 | C50 | H65 | 110.8° | 154.9° |
| N10 | C51 | C50 | H66 | 129.0° | 81.4° |
| N10 | C51 | H67 | H68 | 122.2° | 122.3° |
| C48 | C47 | C49 | H62 | 119.9° | 121.1° |
| C47 | C48 | O10 | O11 | 176.1° | 179.9° |
| C48 | C47 | C49 | C50 | 119.0° | 141.6° |
| C48 | C47 | C49 | H63 | 0.8° | 23.3° |
| C48 | C47 | C49 | H64 | 121.2° | 100.0° |
| C47 | C48 | O11 | H69 | 176.5° | 179.9° |
| C48 | C47 | N10 | C44 | 71.0° | 61.8° |
| C49 | C47 | C48 | O10 | 93.3° | 117.9° |
| C49 | C47 | C48 | O11 | 83.0° | 62.2° |
| C47 | C49 | C50 | H63 | 119.8° | 118.3° |
| C47 | C49 | C50 | H64 | 119.8° | 118.4° |
| C47 | C49 | H63 | H64 | 120.6° | 123.3° |
| C47 | C49 | C50 | C51 | 6.9° | 35.3° |
| C47 | C49 | C50 | H65 | 113.0° | 153.6° |
| C47 | C49 | C50 | H66 | 126.9° | 82.6° |
| C49 | C47 | N10 | C44 | 172.1° | 178.9° |
| H62 | C47 | C48 | O10 | 26.1° | 121.0° |
| H62 | C47 | C48 | O11 | 157.5° | 58.9° |
| H62 | C47 | C49 | C50 | 121.2° | 97.3° |
| H62 | C47 | C49 | H63 | 119.0° | 144.4° |
| H62 | C47 | C49 | H64 | 1.4° | 21.1° |
| H62 | C47 | N10 | C44 | 53.9° | 59.3° |
| O10 | C48 | O11 | H69 | 0.0° | 0.0° |
| C50 | C49 | H63 | H64 | 120.5° | 123.3° |
| C49 | C50 | C51 | H65 | 119.9° | 118.2° |
| C49 | C50 | C51 | H66 | 119.9° | 118.1° |
| C49 | C50 | H65 | H66 | 120.2° | 123.9° |
| C49 | C50 | C51 | H67 | 110.2° | 155.7° |
| C49 | C50 | C51 | H68 | 128.3° | 82.1° |
| H63 | C49 | C50 | C51 | 126.7° | 83.0° |
| H63 | C49 | C50 | H65 | 6.8° | 35.2° |
| H63 | C49 | C50 | H66 | 113.3° | 159.1° |
| H64 | C49 | C50 | C51 | 112.9° | 153.7° |
| H64 | C49 | C50 | H65 | 127.2° | 88.1° |
| H64 | C49 | C50 | H66 | 7.1° | 35.8° |
| C51 | C50 | H65 | H66 | 120.3° | 123.7° |
| C50 | C51 | H67 | H68 | 122.2° | 122.1° |
| C50 | C51 | N10 | C44 | 175.4° | 155.9° |
| H65 | C50 | C51 | H67 | 129.9° | 86.1° |
| H65 | C50 | C51 | H68 | 8.4° | 36.1° |
| H66 | C50 | C51 | H67 | 9.7° | 37.6° |
| H66 | C50 | C51 | H68 | 111.8° | 159.8° |
| H67 | C51 | N10 | C44 | 56.1° | 36.9° |
| H68 | C51 | N10 | C44 | 65.4° | 85.4° |
