PRD_000306
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.51Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.47Å | 1.50Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C7 | C9 | sing | 1.54Å | 1.51Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | sing | 1.55Å | 1.49Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.55Å | 1.56Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | C12 | sing | 1.47Å | 1.47Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H26 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H29 | sing | 1.08Å | 1.08Å | |
| C20 | H30 | sing | 1.08Å | 1.08Å | |
| N5 | C21 | sing | 1.46Å | 1.45Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | O4 | doub | 1.21Å | 1.23Å | |
| C23 | O5 | sing | 1.43Å | 1.41Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| O5 | H35 | sing | 0.97Å | 0.95Å | |
| N6 | C24 | sing | 1.46Å | 1.46Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| N7 | C30 | sing | 1.47Å | 1.47Å | |
| N7 | H49 | sing | 1.01Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | O6 | doub | 1.21Å | 1.23Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H52 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | C35 | sing | 1.53Å | 1.50Å | |
| C33 | H53 | sing | 1.09Å | 1.10Å | |
| C34 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C34 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| C35 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | H59 | sing | 1.09Å | 1.10Å | |
| N8 | C36 | sing | 1.46Å | 1.46Å | |
| N8 | H60 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.52Å | |
| C36 | C38 | sing | 1.53Å | 1.53Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C37 | O7 | doub | 1.21Å | 1.23Å | |
| C38 | C39 | sing | 1.53Å | 1.50Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | H64 | sing | 1.09Å | 1.10Å | |
| C39 | H65 | sing | 1.09Å | 1.10Å | |
| C40 | O8 | doub | 1.21Å | 1.23Å | |
| C40 | N9 | sing | 1.35Å | 1.34Å | |
| N9 | H66 | sing | 0.97Å | 1.00Å | |
| N9 | H67 | sing | 0.97Å | 1.00Å | |
| N10 | C41 | sing | 1.47Å | 1.46Å | |
| N10 | H68 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.52Å | |
| C41 | H69 | sing | 1.09Å | 1.10Å | |
| C42 | O9 | doub | 1.21Å | 1.26Å | |
| C42 | O10 | sing | 1.34Å | 1.25Å | |
| C43 | C44 | sing | 1.51Å | 1.48Å | |
| C43 | H70 | sing | 1.09Å | 1.10Å | |
| C43 | H71 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C45 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C45 | H72 | sing | 1.08Å | 1.08Å | |
| C46 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | H73 | sing | 1.08Å | 1.08Å | |
| C47 | C49 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | H74 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.38Å | 1.38Å | Aromatic |
| C48 | H75 | sing | 1.08Å | 1.08Å | |
| C49 | H76 | sing | 1.08Å | 1.08Å | |
| O10 | H77 | sing | 0.97Å | 0.95Å | |
| C22 | N6 | sing | 1.35Å | 1.33Å | |
| C25 | N7 | sing | 1.47Å | 1.45Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C8 | N4 | sing | 1.35Å | 1.34Å | |
| C13 | N5 | sing | 1.35Å | 1.33Å | |
| C31 | N8 | sing | 1.35Å | 1.34Å | |
| C37 | N10 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 110.9° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 108.4° | 109.5° |
| N1 | C1 | C3 | 109.4° | 109.4° |
| N1 | C1 | H3 | 109.7° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 110.8° | 109.5° |
| C2 | C1 | H3 | 109.3° | 109.5° |
| C1 | C2 | O1 | 120.3° | 120.0° |
| C1 | C2 | N3 | 117.9° | 120.0° |
| C3 | C1 | H3 | 109.2° | 109.5° |
| C1 | C3 | C4 | 111.9° | 109.5° |
| C1 | C3 | H4 | 108.9° | 109.4° |
| C1 | C3 | H5 | 108.8° | 109.4° |
| O1 | C2 | N3 | 121.8° | 120.0° |
| C4 | C3 | H4 | 108.9° | 109.5° |
| C4 | C3 | H5 | 108.9° | 109.5° |
| C3 | C4 | C5 | 111.1° | 109.5° |
| C3 | C4 | H6 | 109.1° | 109.4° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| C5 | C4 | H6 | 109.1° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C4 | C5 | C6 | 110.3° | 109.5° |
| C4 | C5 | H8 | 109.3° | 109.5° |
| C4 | C5 | H9 | 109.3° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| C6 | C5 | H8 | 109.3° | 109.4° |
| C6 | C5 | H9 | 109.3° | 109.5° |
| C5 | C6 | N2 | 111.4° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| C5 | C6 | H11 | 109.0° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| N2 | C6 | H10 | 109.0° | 109.4° |
| N2 | C6 | H11 | 109.0° | 109.5° |
| C6 | N2 | H12 | 109.5° | 109.4° |
| C6 | N2 | H13 | 109.5° | 109.5° |
| C6 | N2 | H14 | 109.4° | 109.4° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| H12 | N2 | H13 | 109.4° | 109.5° |
| H12 | N2 | H14 | 109.5° | 109.5° |
| H13 | N2 | H14 | 109.5° | 109.6° |
| C7 | N3 | C11 | 110.4° | 108.7° |
| N3 | C7 | C8 | 111.8° | 109.8° |
| N3 | C7 | C9 | 102.3° | 107.3° |
| N3 | C7 | H15 | 110.7° | 109.9° |
| C7 | N3 | C2 | 118.6° | 125.7° |
| N3 | C11 | C10 | 102.6° | 104.8° |
| N3 | C11 | H20 | 111.2° | 110.4° |
| N3 | C11 | H21 | 111.2° | 110.4° |
| C11 | N3 | C2 | 127.7° | 125.6° |
| C8 | C7 | C9 | 112.5° | 109.9° |
| C8 | C7 | H15 | 109.5° | 109.9° |
| C7 | C8 | O2 | 120.4° | 120.0° |
| C7 | C8 | N4 | 117.3° | 120.0° |
| C9 | C7 | H15 | 109.9° | 110.0° |
| C7 | C9 | C10 | 104.3° | 102.9° |
| C7 | C9 | H16 | 110.8° | 110.8° |
| C7 | C9 | H17 | 110.7° | 110.7° |
| O2 | C8 | N4 | 122.3° | 120.0° |
| C10 | C9 | H16 | 110.7° | 110.7° |
| C10 | C9 | H17 | 110.8° | 110.7° |
| C9 | C10 | C11 | 107.1° | 101.5° |
| C9 | C10 | H18 | 110.1° | 111.0° |
| C9 | C10 | H19 | 110.0° | 111.0° |
| H16 | C9 | H17 | 109.5° | 110.8° |
| C11 | C10 | H18 | 110.1° | 111.2° |
| C11 | C10 | H19 | 110.0° | 110.9° |
| C10 | C11 | H20 | 111.2° | 110.5° |
| C10 | C11 | H21 | 111.2° | 110.3° |
| H18 | C10 | H19 | 109.5° | 110.9° |
| H20 | C11 | H21 | 109.4° | 110.4° |
| C12 | N4 | H22 | 119.6° | 120.0° |
| N4 | C12 | C13 | 113.6° | 109.5° |
| N4 | C12 | C14 | 110.8° | 109.4° |
| N4 | C12 | H23 | 108.5° | 109.5° |
| C12 | N4 | C8 | 120.8° | 120.0° |
| H22 | N4 | C8 | 119.6° | 120.0° |
| C13 | C12 | C14 | 108.1° | 109.5° |
| C13 | C12 | H23 | 107.7° | 109.5° |
| C12 | C13 | O3 | 121.0° | 120.0° |
| C12 | C13 | N5 | 115.8° | 120.0° |
| C14 | C12 | H23 | 107.9° | 109.4° |
| C12 | C14 | C15 | 113.4° | 109.5° |
| C12 | C14 | H24 | 108.5° | 109.5° |
| C12 | C14 | H25 | 108.5° | 109.4° |
| O3 | C13 | N5 | 123.1° | 120.0° |
| C15 | C14 | H24 | 108.5° | 109.5° |
| C15 | C14 | H25 | 108.5° | 109.5° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | C17 | 120.8° | 120.0° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| C16 | C15 | C17 | 118.7° | 120.0° |
| C15 | C16 | C18 | 120.6° | 120.0° |
| C15 | C16 | H26 | 119.7° | 120.0° |
| C15 | C17 | C19 | 121.0° | 120.0° |
| C15 | C17 | H27 | 119.5° | 120.0° |
| C18 | C16 | H26 | 119.7° | 120.0° |
| C16 | C18 | C20 | 120.1° | 120.0° |
| C16 | C18 | H28 | 120.0° | 120.0° |
| C19 | C17 | H27 | 119.5° | 120.0° |
| C17 | C19 | C20 | 119.9° | 120.0° |
| C17 | C19 | H29 | 120.0° | 120.0° |
| C20 | C18 | H28 | 120.0° | 120.0° |
| C18 | C20 | C19 | 119.8° | 120.0° |
| C18 | C20 | H30 | 120.1° | 120.0° |
| C20 | C19 | H29 | 120.1° | 120.0° |
| C19 | C20 | H30 | 120.1° | 120.0° |
| C21 | N5 | H31 | 119.1° | 120.0° |
| N5 | C21 | C22 | 108.7° | 109.5° |
| N5 | C21 | C23 | 110.3° | 109.5° |
| N5 | C21 | H32 | 110.0° | 109.5° |
| C21 | N5 | C13 | 121.8° | 120.0° |
| H31 | N5 | C13 | 119.1° | 120.0° |
| C22 | C21 | C23 | 109.8° | 109.5° |
| C22 | C21 | H32 | 109.1° | 109.5° |
| C21 | C22 | O4 | 120.6° | 120.0° |
| C21 | C22 | N6 | 117.6° | 120.0° |
| C23 | C21 | H32 | 109.0° | 109.4° |
| C21 | C23 | O5 | 110.8° | 109.4° |
| C21 | C23 | H33 | 109.1° | 109.4° |
| C21 | C23 | H34 | 109.2° | 109.4° |
| O4 | C22 | N6 | 121.9° | 120.0° |
| O5 | C23 | H33 | 109.2° | 109.5° |
| O5 | C23 | H34 | 109.1° | 109.5° |
| C23 | O5 | H35 | 109.5° | 114.0° |
| H33 | C23 | H34 | 109.5° | 109.6° |
| C24 | N6 | H36 | 120.5° | 120.0° |
| N6 | C24 | C25 | 111.2° | 109.5° |
| N6 | C24 | C26 | 110.4° | 109.5° |
| N6 | C24 | H37 | 109.1° | 109.5° |
| C24 | N6 | C22 | 119.1° | 120.0° |
| H36 | N6 | C22 | 120.5° | 120.0° |
| C25 | C24 | C26 | 109.5° | 109.5° |
| C25 | C24 | H37 | 108.3° | 109.5° |
| C24 | C25 | H38 | 108.9° | 109.5° |
| C24 | C25 | H39 | 108.9° | 109.5° |
| C24 | C25 | N7 | 111.8° | 109.5° |
| C26 | C24 | H37 | 108.2° | 109.4° |
| C24 | C26 | C27 | 114.8° | 109.5° |
| C24 | C26 | H40 | 108.1° | 109.4° |
| C24 | C26 | H41 | 108.1° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | N7 | 108.9° | 109.4° |
| H39 | C25 | N7 | 108.9° | 109.4° |
| C27 | C26 | H40 | 108.1° | 109.4° |
| C27 | C26 | H41 | 108.1° | 109.5° |
| C26 | C27 | C28 | 109.2° | 109.5° |
| C26 | C27 | C29 | 111.8° | 109.5° |
| C26 | C27 | H42 | 108.7° | 109.5° |
| H40 | C26 | H41 | 109.5° | 109.5° |
| C28 | C27 | C29 | 109.7° | 109.5° |
| C28 | C27 | H42 | 108.7° | 109.4° |
| C27 | C28 | H43 | 109.5° | 109.4° |
| C27 | C28 | H44 | 109.4° | 109.5° |
| C27 | C28 | H45 | 109.4° | 109.5° |
| C29 | C27 | H42 | 108.6° | 109.5° |
| C27 | C29 | H46 | 109.5° | 109.5° |
| C27 | C29 | H47 | 109.5° | 109.4° |
| C27 | C29 | H48 | 109.4° | 109.5° |
| H43 | C28 | H44 | 109.5° | 109.5° |
| H43 | C28 | H45 | 109.5° | 109.5° |
| H44 | C28 | H45 | 109.5° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| H46 | C29 | H48 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.5° | 109.4° |
| C30 | N7 | H49 | 108.3° | 111.0° |
| N7 | C30 | C31 | 109.7° | 109.4° |
| N7 | C30 | C32 | 108.6° | 109.5° |
| N7 | C30 | H50 | 110.0° | 109.5° |
| C30 | N7 | C25 | 114.2° | 111.0° |
| H49 | N7 | C25 | 108.3° | 111.0° |
| C31 | C30 | C32 | 110.3° | 109.5° |
| C31 | C30 | H50 | 109.1° | 109.5° |
| C30 | C31 | O6 | 118.9° | 120.1° |
| C30 | C31 | N8 | 118.9° | 119.9° |
| C32 | C30 | H50 | 109.1° | 109.5° |
| C30 | C32 | C33 | 114.2° | 109.4° |
| C30 | C32 | H51 | 108.3° | 109.5° |
| C30 | C32 | H52 | 108.3° | 109.5° |
| O6 | C31 | N8 | 122.2° | 120.0° |
| C33 | C32 | H51 | 108.3° | 109.4° |
| C33 | C32 | H52 | 108.3° | 109.5° |
| C32 | C33 | C34 | 109.8° | 109.5° |
| C32 | C33 | C35 | 109.6° | 109.5° |
| C32 | C33 | H53 | 108.9° | 109.5° |
| H51 | C32 | H52 | 109.4° | 109.5° |
| C34 | C33 | C35 | 110.5° | 109.5° |
| C34 | C33 | H53 | 108.9° | 109.4° |
| C33 | C34 | H54 | 109.5° | 109.4° |
| C33 | C34 | H55 | 109.4° | 109.5° |
| C33 | C34 | H56 | 109.4° | 109.5° |
| C35 | C33 | H53 | 109.1° | 109.5° |
| C33 | C35 | H57 | 109.5° | 109.5° |
| C33 | C35 | H58 | 109.5° | 109.5° |
| C33 | C35 | H59 | 109.4° | 109.5° |
| H54 | C34 | H55 | 109.5° | 109.5° |
| H54 | C34 | H56 | 109.5° | 109.5° |
| H55 | C34 | H56 | 109.5° | 109.5° |
| H57 | C35 | H58 | 109.5° | 109.4° |
| H57 | C35 | H59 | 109.5° | 109.4° |
| H58 | C35 | H59 | 109.5° | 109.5° |
| C36 | N8 | H60 | 120.6° | 120.1° |
| N8 | C36 | C37 | 116.6° | 109.5° |
| N8 | C36 | C38 | 111.4° | 109.5° |
| N8 | C36 | H61 | 106.8° | 109.5° |
| C36 | N8 | C31 | 118.7° | 119.9° |
| H60 | N8 | C31 | 120.6° | 120.0° |
| C37 | C36 | C38 | 109.2° | 109.5° |
| C37 | C36 | H61 | 106.2° | 109.4° |
| C36 | C37 | O7 | 120.3° | 120.0° |
| C36 | C37 | N10 | 115.4° | 120.0° |
| C38 | C36 | H61 | 106.0° | 109.5° |
| C36 | C38 | C39 | 118.1° | 109.4° |
| C36 | C38 | H62 | 107.3° | 109.5° |
| C36 | C38 | H63 | 107.3° | 109.4° |
| O7 | C37 | N10 | 124.3° | 120.0° |
| C39 | C38 | H62 | 107.3° | 109.5° |
| C39 | C38 | H63 | 107.3° | 109.5° |
| C38 | C39 | C40 | 113.5° | 109.4° |
| C38 | C39 | H64 | 108.5° | 109.5° |
| C38 | C39 | H65 | 108.5° | 109.5° |
| H62 | C38 | H63 | 109.5° | 109.5° |
| C40 | C39 | H64 | 108.5° | 109.5° |
| C40 | C39 | H65 | 108.5° | 109.5° |
| C39 | C40 | O8 | 119.4° | 120.0° |
| C39 | C40 | N9 | 117.6° | 119.9° |
| H64 | C39 | H65 | 109.4° | 109.5° |
| O8 | C40 | N9 | 122.9° | 120.0° |
| C40 | N9 | H66 | 120.0° | 120.1° |
| C40 | N9 | H67 | 120.0° | 120.0° |
| H66 | N9 | H67 | 120.0° | 120.0° |
| C41 | N10 | H68 | 118.6° | 119.9° |
| N10 | C41 | C42 | 107.5° | 109.5° |
| N10 | C41 | C43 | 111.5° | 109.5° |
| N10 | C41 | H69 | 110.0° | 109.4° |
| C41 | N10 | C37 | 122.8° | 120.0° |
| H68 | N10 | C37 | 118.6° | 120.1° |
| C42 | C41 | C43 | 109.6° | 109.5° |
| C42 | C41 | H69 | 109.1° | 109.4° |
| C41 | C42 | O9 | 119.4° | 119.9° |
| C41 | C42 | O10 | 116.6° | 120.0° |
| C43 | C41 | H69 | 109.1° | 109.5° |
| C41 | C43 | C44 | 113.8° | 109.5° |
| C41 | C43 | H70 | 108.4° | 109.5° |
| C41 | C43 | H71 | 108.4° | 109.5° |
| O9 | C42 | O10 | 124.0° | 120.0° |
| C42 | O10 | H77 | 109.5° | 117.0° |
| C44 | C43 | H70 | 108.4° | 109.4° |
| C44 | C43 | H71 | 108.4° | 109.5° |
| C43 | C44 | C45 | 120.2° | 120.0° |
| C43 | C44 | C46 | 120.8° | 120.0° |
| H70 | C43 | H71 | 109.5° | 109.5° |
| C45 | C44 | C46 | 119.0° | 120.0° |
| C44 | C45 | C47 | 120.6° | 120.0° |
| C44 | C45 | H72 | 119.7° | 120.0° |
| C44 | C46 | C48 | 120.8° | 120.0° |
| C44 | C46 | H73 | 119.6° | 120.0° |
| C47 | C45 | H72 | 119.7° | 120.0° |
| C45 | C47 | C49 | 119.9° | 120.0° |
| C45 | C47 | H74 | 120.1° | 120.0° |
| C48 | C46 | H73 | 119.6° | 120.0° |
| C46 | C48 | C49 | 120.0° | 120.0° |
| C46 | C48 | H75 | 120.0° | 120.0° |
| C49 | C47 | H74 | 120.0° | 120.0° |
| C47 | C49 | C48 | 119.7° | 119.9° |
| C47 | C49 | H76 | 120.1° | 120.0° |
| C49 | C48 | H75 | 120.0° | 120.0° |
| C48 | C49 | H76 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 120.1° | 119.9° |
| N1 | C1 | C2 | H3 | 119.5° | 120.1° |
| N1 | C1 | C3 | H3 | 120.0° | 120.0° |
| N1 | C1 | C2 | O1 | 33.9° | 19.9° |
| N1 | C1 | C3 | C4 | 42.3° | 65.0° |
| N1 | C1 | C3 | H4 | 78.0° | 55.0° |
| N1 | C1 | C3 | H5 | 162.7° | 174.9° |
| N1 | C1 | C2 | N3 | 146.1° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 64.0° |
| H1 | N1 | C1 | C3 | 59.1° | 176.0° |
| H1 | N1 | C1 | H3 | 60.7° | 56.1° |
| H2 | N1 | C1 | C2 | 60.0° | 59.9° |
| H2 | N1 | C1 | C3 | 179.1° | 60.0° |
| H2 | N1 | C1 | H3 | 59.3° | 180.0° |
| C2 | C1 | C3 | H3 | 120.5° | 120.0° |
| C1 | C2 | O1 | N3 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 161.8° | 175.0° |
| C2 | C1 | C3 | H4 | 41.5° | 65.0° |
| C2 | C1 | C3 | H5 | 77.8° | 55.0° |
| C1 | C2 | N3 | C7 | 179.9° | 174.1° |
| C1 | C2 | N3 | C11 | 22.4° | 6.2° |
| C3 | C1 | C2 | O1 | 86.2° | 100.0° |
| C1 | C3 | C4 | H4 | 120.4° | 120.0° |
| C1 | C3 | C4 | H5 | 120.4° | 120.0° |
| C1 | C3 | H4 | H5 | 118.9° | 119.9° |
| C1 | C3 | C4 | C5 | 176.1° | 180.0° |
| C1 | C3 | C4 | H6 | 55.8° | 60.0° |
| C1 | C3 | C4 | H7 | 63.6° | 60.0° |
| C3 | C1 | C2 | N3 | 93.8° | 80.0° |
| H3 | C1 | C2 | O1 | 153.4° | 140.0° |
| H3 | C1 | C3 | C4 | 77.7° | 55.0° |
| H3 | C1 | C3 | H4 | 162.0° | 175.0° |
| H3 | C1 | C3 | H5 | 42.7° | 65.0° |
| H3 | C1 | C2 | N3 | 26.6° | 40.0° |
| O1 | C2 | N3 | C7 | 0.1° | 5.9° |
| O1 | C2 | N3 | C11 | 157.6° | 173.8° |
| C4 | C3 | H4 | H5 | 118.9° | 120.0° |
| C3 | C4 | C5 | H6 | 120.3° | 120.0° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | H6 | H7 | 119.2° | 120.0° |
| C3 | C4 | C5 | C6 | 163.9° | 180.0° |
| C3 | C4 | C5 | H8 | 43.8° | 60.0° |
| C3 | C4 | C5 | H9 | 76.0° | 60.0° |
| H4 | C3 | C4 | C5 | 63.5° | 60.0° |
| H4 | C3 | C4 | H6 | 176.2° | 180.0° |
| H4 | C3 | C4 | H7 | 56.7° | 60.0° |
| H5 | C3 | C4 | C5 | 55.8° | 60.0° |
| H5 | C3 | C4 | H6 | 64.5° | 60.0° |
| H5 | C3 | C4 | H7 | 176.0° | 180.0° |
| C5 | C4 | H6 | H7 | 119.3° | 120.0° |
| C4 | C5 | C6 | H8 | 120.1° | 120.0° |
| C4 | C5 | C6 | H9 | 120.1° | 120.0° |
| C4 | C5 | H8 | H9 | 119.7° | 120.0° |
| C4 | C5 | C6 | N2 | 175.2° | 179.9° |
| C4 | C5 | C6 | H10 | 54.9° | 60.0° |
| C4 | C5 | C6 | H11 | 64.5° | 60.0° |
| H6 | C4 | C5 | C6 | 75.9° | 60.0° |
| H6 | C4 | C5 | H8 | 164.0° | NaN° |
| H6 | C4 | C5 | H9 | 44.3° | 60.0° |
| H7 | C4 | C5 | C6 | 43.7° | 60.0° |
| H7 | C4 | C5 | H8 | 76.5° | 60.0° |
| H7 | C4 | C5 | H9 | 163.8° | 180.0° |
| C6 | C5 | H8 | H9 | 119.6° | 120.0° |
| C5 | C6 | N2 | H10 | 120.3° | 120.0° |
| C5 | C6 | N2 | H11 | 120.3° | 120.0° |
| C5 | C6 | H10 | H11 | 119.1° | 120.0° |
| C5 | C6 | N2 | H12 | 180.0° | 60.0° |
| C5 | C6 | N2 | H13 | 60.0° | 60.0° |
| C5 | C6 | N2 | H14 | 60.0° | 180.0° |
| H8 | C5 | C6 | N2 | 64.7° | 60.0° |
| H8 | C5 | C6 | H10 | 175.0° | 180.0° |
| H8 | C5 | C6 | H11 | 55.6° | 60.0° |
| H9 | C5 | C6 | N2 | 55.1° | 60.0° |
| H9 | C5 | C6 | H10 | 65.3° | 60.0° |
| H9 | C5 | C6 | H11 | 175.3° | 180.0° |
| N2 | C6 | H10 | H11 | 119.1° | 120.0° |
| C6 | N2 | H12 | H13 | 120.0° | 120.0° |
| C6 | N2 | H12 | H14 | 120.0° | 119.9° |
| C6 | N2 | H13 | H14 | 120.0° | 120.0° |
| H10 | C6 | N2 | H12 | 59.7° | 180.0° |
| H10 | C6 | N2 | H13 | 179.7° | 60.0° |
| H10 | C6 | N2 | H14 | 60.3° | 60.0° |
| H11 | C6 | N2 | H12 | 59.7° | 60.0° |
| H11 | C6 | N2 | H13 | 60.3° | 180.0° |
| H11 | C6 | N2 | H14 | 179.7° | 59.9° |
| H12 | N2 | H13 | H14 | 120.0° | 120.1° |
| C7 | N3 | C11 | C2 | 159.0° | 179.7° |
| N3 | C7 | C8 | C9 | 114.5° | 117.8° |
| N3 | C7 | C8 | H15 | 123.0° | 121.0° |
| N3 | C7 | C9 | H15 | 117.6° | 119.5° |
| N3 | C7 | C8 | O2 | 59.8° | 0.2° |
| N3 | C7 | C9 | C10 | 35.5° | 22.2° |
| N3 | C7 | C9 | H16 | 154.7° | 140.5° |
| N3 | C7 | C9 | H17 | 83.7° | 96.2° |
| C7 | N3 | C11 | C10 | 19.3° | 24.5° |
| C7 | N3 | C11 | H20 | 138.2° | 94.5° |
| C7 | N3 | C11 | H21 | 99.6° | 143.2° |
| N3 | C7 | C8 | N4 | 121.8° | 179.8° |
| C11 | N3 | C7 | C8 | 85.9° | 120.7° |
| C11 | N3 | C7 | C9 | 34.8° | 1.3° |
| C11 | N3 | C7 | H15 | 151.8° | 118.3° |
| N3 | C11 | C10 | C9 | 4.2° | 37.3° |
| N3 | C11 | C10 | H20 | 118.9° | 118.9° |
| N3 | C11 | C10 | H21 | 118.9° | 118.8° |
| N3 | C11 | C10 | H18 | 115.5° | 80.8° |
| N3 | C11 | C10 | H19 | 123.8° | 155.2° |
| N3 | C11 | H20 | H21 | 123.2° | 122.3° |
| C8 | C7 | C9 | H15 | 122.2° | 121.1° |
| C7 | C8 | O2 | N4 | 178.3° | 180.0° |
| C8 | C7 | C9 | C10 | 84.6° | 97.2° |
| C8 | C7 | C9 | H16 | 34.5° | 21.1° |
| C8 | C7 | C9 | H17 | 156.2° | 144.4° |
| C7 | C8 | N4 | C12 | 178.1° | 174.8° |
| C7 | C8 | N4 | H22 | 1.9° | 5.2° |
| C8 | C7 | N3 | C2 | 75.2° | 59.6° |
| C9 | C7 | C8 | O2 | 54.7° | 117.6° |
| C7 | C9 | C10 | H16 | 119.2° | 118.4° |
| C7 | C9 | C10 | H17 | 119.2° | 118.3° |
| C7 | C9 | H16 | H17 | 122.4° | 123.3° |
| C7 | C9 | C10 | C11 | 24.7° | 35.6° |
| C7 | C9 | C10 | H18 | 95.0° | 82.6° |
| C7 | C9 | C10 | H19 | 144.3° | 153.6° |
| C9 | C7 | N3 | C2 | 164.1° | 179.0° |
| C9 | C7 | C8 | N4 | 123.7° | 62.4° |
| H15 | C7 | C8 | O2 | 177.2° | 121.2° |
| H15 | C7 | C9 | C10 | 153.1° | 141.7° |
| H15 | C7 | C9 | H16 | 87.7° | 100.0° |
| H15 | C7 | C9 | H17 | 33.9° | 23.4° |
| H15 | C7 | N3 | C2 | 47.0° | 61.4° |
| H15 | C7 | C8 | N4 | 1.2° | 58.8° |
| O2 | C8 | N4 | C12 | 3.6° | 5.2° |
| O2 | C8 | N4 | H22 | 176.4° | 174.8° |
| C10 | C9 | H16 | H17 | 122.4° | 123.2° |
| C9 | C10 | C11 | H18 | 119.6° | 118.1° |
| C9 | C10 | C11 | H19 | 119.6° | 118.0° |
| C9 | C10 | H18 | H19 | 121.1° | 123.9° |
| C9 | C10 | C11 | H20 | 114.7° | 81.6° |
| C9 | C10 | C11 | H21 | 123.1° | 156.1° |
| H16 | C9 | C10 | C11 | 143.8° | 154.0° |
| H16 | C9 | C10 | H18 | 24.2° | 35.8° |
| H16 | C9 | C10 | H19 | 96.6° | 88.1° |
| H17 | C9 | C10 | C11 | 94.5° | 82.7° |
| H17 | C9 | C10 | H18 | 145.9° | 159.1° |
| H17 | C9 | C10 | H19 | 25.1° | 35.2° |
| C11 | C10 | H18 | H19 | 121.1° | 124.0° |
| C10 | C11 | H20 | H21 | 123.2° | 122.3° |
| C10 | C11 | N3 | C2 | 178.3° | 155.8° |
| H18 | C10 | C11 | H20 | 125.6° | 160.4° |
| H18 | C10 | C11 | H21 | 3.4° | 38.0° |
| H19 | C10 | C11 | H20 | 4.9° | 36.4° |
| H19 | C10 | C11 | H21 | 117.3° | 85.9° |
| H20 | C11 | N3 | C2 | 62.8° | 85.2° |
| H21 | C11 | N3 | C2 | 59.4° | 37.0° |
| C12 | N4 | H22 | C8 | 180.0° | 180.0° |
| N4 | C12 | C13 | C14 | 123.4° | 120.0° |
| N4 | C12 | C13 | H23 | 120.2° | 120.0° |
| N4 | C12 | C14 | H23 | 118.7° | 120.0° |
| N4 | C12 | C13 | O3 | 84.9° | 0.0° |
| N4 | C12 | C14 | C15 | 151.4° | 66.3° |
| N4 | C12 | C14 | H24 | 30.8° | 53.7° |
| N4 | C12 | C14 | H25 | 88.1° | 173.7° |
| N4 | C12 | C13 | N5 | 95.9° | 180.0° |
| H22 | N4 | C12 | C13 | 127.2° | 38.5° |
| H22 | N4 | C12 | C14 | 5.3° | 81.5° |
| H22 | N4 | C12 | H23 | 113.0° | 158.5° |
| C13 | C12 | C14 | H23 | 116.3° | 120.1° |
| C12 | C13 | O3 | N5 | 179.1° | 180.0° |
| C13 | C12 | C14 | C15 | 83.6° | 173.7° |
| C13 | C12 | C14 | H24 | 155.8° | 66.2° |
| C13 | C12 | C14 | H25 | 37.0° | 53.8° |
| C12 | C13 | N5 | C21 | 179.2° | 180.0° |
| C12 | C13 | N5 | H31 | 0.8° | 0.0° |
| C13 | C12 | N4 | C8 | 52.8° | 141.6° |
| C14 | C12 | C13 | O3 | 38.5° | 120.0° |
| C12 | C14 | C15 | H24 | 120.6° | 120.0° |
| C12 | C14 | C15 | H25 | 120.6° | 119.9° |
| C12 | C14 | H24 | H25 | 118.2° | 120.0° |
| C12 | C14 | C15 | C16 | 98.2° | 94.8° |
| C12 | C14 | C15 | C17 | 79.1° | 85.5° |
| C14 | C12 | N4 | C8 | 174.7° | 98.5° |
| C14 | C12 | C13 | N5 | 140.7° | 60.0° |
| H23 | C12 | C13 | O3 | 154.9° | 120.0° |
| H23 | C12 | C14 | C15 | 32.7° | 53.7° |
| H23 | C12 | C14 | H24 | 87.9° | 173.7° |
| H23 | C12 | C14 | H25 | 153.3° | 66.3° |
| H23 | C12 | N4 | C8 | 67.0° | 21.5° |
| H23 | C12 | C13 | N5 | 24.3° | 60.0° |
| O3 | C13 | N5 | C21 | 1.6° | 0.0° |
| O3 | C13 | N5 | H31 | 178.3° | 180.0° |
| C15 | C14 | H24 | H25 | 118.2° | 120.0° |
| C14 | C15 | C16 | C17 | 177.4° | 179.7° |
| C14 | C15 | C16 | C18 | 177.6° | 180.0° |
| C14 | C15 | C16 | H26 | 2.4° | 0.0° |
| C14 | C15 | C17 | C19 | 177.6° | 180.0° |
| C14 | C15 | C17 | H27 | 2.4° | 0.1° |
| H24 | C14 | C15 | C16 | 22.4° | 25.2° |
| H24 | C14 | C15 | C17 | 160.3° | 154.5° |
| H25 | C14 | C15 | C16 | 141.3° | 145.3° |
| H25 | C14 | C15 | C17 | 41.4° | 34.4° |
| C15 | C16 | C18 | H26 | 180.0° | 180.0° |
| C16 | C15 | C17 | C19 | 0.3° | 0.3° |
| C16 | C15 | C17 | H27 | 179.7° | 179.8° |
| C15 | C16 | C18 | C20 | 0.4° | 0.0° |
| C15 | C16 | C18 | H28 | 179.6° | 179.9° |
| C17 | C15 | C16 | C18 | 0.3° | 0.3° |
| C17 | C15 | C16 | H26 | 179.7° | 179.7° |
| C15 | C17 | C19 | H27 | 180.0° | 179.9° |
| C15 | C17 | C19 | C20 | 0.4° | 0.1° |
| C15 | C17 | C19 | H29 | 179.5° | 180.0° |
| C16 | C18 | C20 | H28 | 180.0° | 180.0° |
| C16 | C18 | C20 | C19 | 0.5° | 0.2° |
| C16 | C18 | C20 | H30 | 179.5° | 180.0° |
| H26 | C16 | C18 | C20 | 179.6° | 180.0° |
| H26 | C16 | C18 | H28 | 0.4° | 0.0° |
| C17 | C19 | C20 | C18 | 0.5° | 0.2° |
| C17 | C19 | C20 | H29 | 180.0° | 179.9° |
| C17 | C19 | C20 | H30 | 179.5° | 180.0° |
| H27 | C17 | C19 | C20 | 179.6° | 180.0° |
| H27 | C17 | C19 | H29 | 0.4° | 0.1° |
| C18 | C20 | C19 | H30 | 180.0° | 179.8° |
| C18 | C20 | C19 | H29 | 179.4° | 179.7° |
| H28 | C18 | C20 | C19 | 179.5° | 179.8° |
| H28 | C18 | C20 | H30 | 0.5° | 0.0° |
| H29 | C19 | C20 | H30 | 0.6° | 0.1° |
| C21 | N5 | H31 | C13 | 180.0° | 180.0° |
| N5 | C21 | C22 | C23 | 120.7° | 120.0° |
| N5 | C21 | C22 | H32 | 119.9° | 120.0° |
| N5 | C21 | C23 | H32 | 120.8° | 120.0° |
| N5 | C21 | C22 | O4 | 55.1° | 0.0° |
| N5 | C21 | C23 | O5 | 179.9° | 65.0° |
| N5 | C21 | C23 | H33 | 59.9° | 175.0° |
| N5 | C21 | C23 | H34 | 59.7° | 55.0° |
| N5 | C21 | C22 | N6 | 124.7° | 180.0° |
| H31 | N5 | C21 | C22 | 30.2° | 25.0° |
| H31 | N5 | C21 | C23 | 90.2° | 95.0° |
| H31 | N5 | C21 | H32 | 149.6° | 145.0° |
| C22 | C21 | C23 | H32 | 119.4° | 120.0° |
| C21 | C22 | O4 | N6 | 179.8° | 180.0° |
| C22 | C21 | C23 | O5 | 60.1° | 55.0° |
| C22 | C21 | C23 | H33 | 179.7° | 65.0° |
| C22 | C21 | C23 | H34 | 60.1° | 175.0° |
| C21 | C22 | N6 | C24 | 177.2° | 180.0° |
| C21 | C22 | N6 | H36 | 2.8° | 0.1° |
| C22 | C21 | N5 | C13 | 149.8° | 155.0° |
| C23 | C21 | C22 | O4 | 65.7° | 120.0° |
| C21 | C23 | O5 | H33 | 120.2° | 120.0° |
| C21 | C23 | O5 | H34 | 120.2° | 119.9° |
| C21 | C23 | H33 | H34 | 119.4° | 120.0° |
| C21 | C23 | O5 | H35 | 180.0° | 180.0° |
| C23 | C21 | C22 | N6 | 114.6° | 60.0° |
| C23 | C21 | N5 | C13 | 89.8° | 85.0° |
| H32 | C21 | C22 | O4 | 175.0° | 120.0° |
| H32 | C21 | C23 | O5 | 59.3° | 175.0° |
| H32 | C21 | C23 | H33 | 60.9° | 55.0° |
| H32 | C21 | C23 | H34 | 179.5° | 65.1° |
| H32 | C21 | C22 | N6 | 4.8° | 59.9° |
| H32 | C21 | N5 | C13 | 30.4° | 35.0° |
| O4 | C22 | N6 | C24 | 2.6° | 0.1° |
| O4 | C22 | N6 | H36 | 177.4° | 179.9° |
| O5 | C23 | H33 | H34 | 119.4° | 120.1° |
| H33 | C23 | O5 | H35 | 59.8° | 60.0° |
| H34 | C23 | O5 | H35 | 59.8° | 60.1° |
| C24 | N6 | H36 | C22 | 180.0° | 179.9° |
| N6 | C24 | C25 | C26 | 122.3° | 120.0° |
| N6 | C24 | C25 | H37 | 119.9° | 120.0° |
| N6 | C24 | C26 | H37 | 119.4° | 120.0° |
| N6 | C24 | C25 | H38 | 147.4° | 175.0° |
| N6 | C24 | C25 | H39 | 93.3° | 64.9° |
| N6 | C24 | C26 | C27 | 70.4° | 65.0° |
| N6 | C24 | C26 | H40 | 50.4° | 55.0° |
| N6 | C24 | C26 | H41 | 168.8° | 175.0° |
| N6 | C24 | C25 | N7 | 27.0° | 55.0° |
| H36 | N6 | C24 | C25 | 80.6° | 24.9° |
| H36 | N6 | C24 | C26 | 41.2° | 95.1° |
| H36 | N6 | C24 | H37 | 160.0° | 145.0° |
| C25 | C24 | C26 | H37 | 117.8° | 120.0° |
| C24 | C25 | H38 | H39 | 118.9° | 120.0° |
| C24 | C25 | H38 | N7 | 122.2° | 120.0° |
| C24 | C25 | H39 | N7 | 122.2° | 120.0° |
| C25 | C24 | C26 | C27 | 166.8° | 175.0° |
| C25 | C24 | C26 | H40 | 72.4° | 65.1° |
| C25 | C24 | C26 | H41 | 46.0° | 54.9° |
| C24 | C25 | N7 | C30 | 175.0° | 174.9° |
| C24 | C25 | N7 | H49 | 54.3° | 61.2° |
| C25 | C24 | N6 | C22 | 99.4° | 155.0° |
| C26 | C24 | C25 | H38 | 90.3° | 65.0° |
| C26 | C24 | C25 | H39 | 29.0° | 55.1° |
| C24 | C26 | C27 | H40 | 120.8° | 120.0° |
| C24 | C26 | C27 | H41 | 120.8° | 120.1° |
| C24 | C26 | H40 | H41 | 117.6° | 120.0° |
| C24 | C26 | C27 | C28 | 178.8° | 174.9° |
| C24 | C26 | C27 | C29 | 57.2° | 65.0° |
| C24 | C26 | C27 | H42 | 62.7° | 55.0° |
| C26 | C24 | N6 | C22 | 138.8° | 85.0° |
| C26 | C24 | C25 | N7 | 149.3° | 175.0° |
| H37 | C24 | C25 | H38 | 27.4° | 55.0° |
| H37 | C24 | C25 | H39 | 146.7° | 175.0° |
| H37 | C24 | C26 | C27 | 49.0° | 55.0° |
| H37 | C24 | C26 | H40 | 169.8° | 174.9° |
| H37 | C24 | C26 | H41 | 71.8° | 65.0° |
| H37 | C24 | N6 | C22 | 20.0° | 34.9° |
| H37 | C24 | C25 | N7 | 92.9° | 65.0° |
| H38 | C25 | H39 | N7 | 118.9° | 119.9° |
| H38 | C25 | N7 | C30 | 54.6° | 65.1° |
| H38 | C25 | N7 | H49 | 66.1° | 58.9° |
| H39 | C25 | N7 | C30 | 64.7° | 54.9° |
| H39 | C25 | N7 | H49 | 174.6° | 178.9° |
| C27 | C26 | H40 | H41 | 117.5° | 120.0° |
| C26 | C27 | C28 | C29 | 122.9° | 120.0° |
| C26 | C27 | C28 | H42 | 118.4° | 120.0° |
| C26 | C27 | C29 | H42 | 119.9° | 120.0° |
| C26 | C27 | C28 | H43 | 180.0° | 60.0° |
| C26 | C27 | C28 | H44 | 60.0° | 180.0° |
| C26 | C27 | C28 | H45 | 60.0° | 60.0° |
| C26 | C27 | C29 | H46 | 180.0° | 60.0° |
| C26 | C27 | C29 | H47 | 60.0° | 60.1° |
| C26 | C27 | C29 | H48 | 60.0° | 180.0° |
| H40 | C26 | C27 | C28 | 60.4° | 55.0° |
| H40 | C26 | C27 | C29 | 178.0° | 175.0° |
| H40 | C26 | C27 | H42 | 58.1° | 64.9° |
| H41 | C26 | C27 | C28 | 58.0° | 65.0° |
| H41 | C26 | C27 | C29 | 63.6° | 55.0° |
| H41 | C26 | C27 | H42 | 176.5° | 175.1° |
| C28 | C27 | C29 | H42 | 118.7° | 119.9° |
| C27 | C28 | H43 | H44 | 120.0° | 120.0° |
| C27 | C28 | H43 | H45 | 120.0° | 120.0° |
| C27 | C28 | H44 | H45 | 120.0° | 120.0° |
| C28 | C27 | C29 | H46 | 58.6° | 60.0° |
| C28 | C27 | C29 | H47 | 61.4° | 179.9° |
| C28 | C27 | C29 | H48 | 178.7° | 60.0° |
| C29 | C27 | C28 | H43 | 57.1° | 60.0° |
| C29 | C27 | C28 | H44 | 177.1° | 60.0° |
| C29 | C27 | C28 | H45 | 62.9° | 180.0° |
| C27 | C29 | H46 | H47 | 120.0° | 120.0° |
| C27 | C29 | H46 | H48 | 120.0° | 120.0° |
| C27 | C29 | H47 | H48 | 120.0° | 119.9° |
| H42 | C27 | C28 | H43 | 61.6° | 180.0° |
| H42 | C27 | C28 | H44 | 58.5° | 60.0° |
| H42 | C27 | C28 | H45 | 178.4° | 60.0° |
| H42 | C27 | C29 | H46 | 60.1° | 180.0° |
| H42 | C27 | C29 | H47 | 179.9° | 60.0° |
| H42 | C27 | C29 | H48 | 60.0° | 59.9° |
| H43 | C28 | H44 | H45 | 120.0° | 120.0° |
| H46 | C29 | H47 | H48 | 120.0° | 120.0° |
| C30 | N7 | H49 | C25 | 124.3° | 124.0° |
| N7 | C30 | C31 | C32 | 119.6° | 120.0° |
| N7 | C30 | C31 | H50 | 120.6° | 120.0° |
| N7 | C30 | C32 | H50 | 119.9° | 120.0° |
| N7 | C30 | C31 | O6 | 41.6° | 18.8° |
| N7 | C30 | C32 | C33 | 162.5° | 179.1° |
| N7 | C30 | C32 | H51 | 41.7° | 59.2° |
| N7 | C30 | C32 | H52 | 76.8° | 60.8° |
| N7 | C30 | C31 | N8 | 138.7° | 161.2° |
| H49 | N7 | C30 | C31 | 54.8° | 28.7° |
| H49 | N7 | C30 | C32 | 65.8° | 148.7° |
| H49 | N7 | C30 | H50 | 174.8° | 91.3° |
| C31 | C30 | C32 | H50 | 119.8° | 120.0° |
| C30 | C31 | O6 | N8 | 179.7° | 180.0° |
| C31 | C30 | C32 | C33 | 77.2° | 60.9° |
| C31 | C30 | C32 | H51 | 162.0° | 179.2° |
| C31 | C30 | C32 | H52 | 43.5° | 59.1° |
| C30 | C31 | N8 | C36 | 177.8° | 174.2° |
| C30 | C31 | N8 | H60 | 2.2° | 5.9° |
| C31 | C30 | N7 | C25 | 65.9° | 152.6° |
| C32 | C30 | C31 | O6 | 78.0° | 101.2° |
| C30 | C32 | C33 | H51 | 120.7° | 119.9° |
| C30 | C32 | C33 | H52 | 120.7° | 120.0° |
| C30 | C32 | H51 | H52 | 117.8° | 120.0° |
| C30 | C32 | C33 | C34 | 58.2° | 68.2° |
| C30 | C32 | C33 | C35 | 179.7° | 171.8° |
| C30 | C32 | C33 | H53 | 61.0° | 51.8° |
| C32 | C30 | N7 | C25 | 173.5° | 87.4° |
| C32 | C30 | C31 | N8 | 101.7° | 78.8° |
| H50 | C30 | C31 | O6 | 162.1° | 138.7° |
| H50 | C30 | C32 | C33 | 42.6° | 59.1° |
| H50 | C30 | C32 | H51 | 78.1° | 60.8° |
| H50 | C30 | C32 | H52 | 163.3° | 179.2° |
| H50 | C30 | N7 | C25 | 54.1° | 32.6° |
| H50 | C30 | C31 | N8 | 18.2° | 41.3° |
| O6 | C31 | N8 | C36 | 1.9° | 5.8° |
| O6 | C31 | N8 | H60 | 178.1° | 174.1° |
| C33 | C32 | H51 | H52 | 117.8° | 120.0° |
| C32 | C33 | C34 | C35 | 121.0° | 120.0° |
| C32 | C33 | C34 | H53 | 119.2° | 120.0° |
| C32 | C33 | C35 | H53 | 119.2° | 120.0° |
| C32 | C33 | C34 | H54 | 180.0° | 62.4° |
| C32 | C33 | C34 | H55 | 60.0° | 177.6° |
| C32 | C33 | C34 | H56 | 60.0° | 57.6° |
| C32 | C33 | C35 | H57 | 180.0° | 60.0° |
| C32 | C33 | C35 | H58 | 60.0° | 180.0° |
| C32 | C33 | C35 | H59 | 60.0° | 60.0° |
| H51 | C32 | C33 | C34 | 62.6° | 51.8° |
| H51 | C32 | C33 | C35 | 59.0° | 68.3° |
| H51 | C32 | C33 | H53 | 178.3° | 171.7° |
| H52 | C32 | C33 | C34 | 178.9° | 171.8° |
| H52 | C32 | C33 | C35 | 59.6° | 51.8° |
| H52 | C32 | C33 | H53 | 59.7° | 68.2° |
| C34 | C33 | C35 | H53 | 119.7° | 120.0° |
| C33 | C34 | H54 | H55 | 120.0° | 120.0° |
| C33 | C34 | H54 | H56 | 120.0° | 120.0° |
| C33 | C34 | H55 | H56 | 120.0° | 120.0° |
| C34 | C33 | C35 | H57 | 58.8° | 180.0° |
| C34 | C33 | C35 | H58 | 61.2° | 60.0° |
| C34 | C33 | C35 | H59 | 178.8° | 60.0° |
| C35 | C33 | C34 | H54 | 59.0° | 57.6° |
| C35 | C33 | C34 | H55 | 179.0° | 62.4° |
| C35 | C33 | C34 | H56 | 61.0° | 177.6° |
| C33 | C35 | H57 | H58 | 120.0° | 120.0° |
| C33 | C35 | H57 | H59 | 120.0° | 120.0° |
| C33 | C35 | H58 | H59 | 120.0° | 120.0° |
| H53 | C33 | C34 | H54 | 60.8° | 177.6° |
| H53 | C33 | C34 | H55 | 59.2° | 57.6° |
| H53 | C33 | C34 | H56 | 179.2° | 62.4° |
| H53 | C33 | C35 | H57 | 60.8° | 60.0° |
| H53 | C33 | C35 | H58 | 179.2° | 60.0° |
| H53 | C33 | C35 | H59 | 59.2° | 180.0° |
| H54 | C34 | H55 | H56 | 120.0° | 120.0° |
| H57 | C35 | H58 | H59 | 120.0° | 119.9° |
| C36 | N8 | H60 | C31 | 180.0° | 179.9° |
| N8 | C36 | C37 | C38 | 127.3° | 120.0° |
| N8 | C36 | C37 | H61 | 118.8° | 120.1° |
| N8 | C36 | C38 | H61 | 115.8° | 120.1° |
| N8 | C36 | C37 | O7 | 35.7° | 0.0° |
| N8 | C36 | C38 | C39 | 52.6° | 65.0° |
| N8 | C36 | C38 | H62 | 173.9° | 55.0° |
| N8 | C36 | C38 | H63 | 68.6° | 175.0° |
| N8 | C36 | C37 | N10 | 143.8° | 179.9° |
| H60 | N8 | C36 | C37 | 76.2° | 24.9° |
| H60 | N8 | C36 | C38 | 50.0° | 95.0° |
| H60 | N8 | C36 | H61 | 165.3° | 144.9° |
| C37 | C36 | C38 | H61 | 114.0° | 119.9° |
| C36 | C37 | O7 | N10 | 179.4° | 179.9° |
| C37 | C36 | C38 | C39 | 77.5° | 175.0° |
| C37 | C36 | C38 | H62 | 43.7° | 65.0° |
| C37 | C36 | C38 | H63 | 161.2° | 55.0° |
| C36 | C37 | N10 | C41 | 173.8° | 180.0° |
| C36 | C37 | N10 | H68 | 6.2° | 0.1° |
| C37 | C36 | N8 | C31 | 103.8° | 155.0° |
| C38 | C36 | C37 | O7 | 91.6° | 120.0° |
| C36 | C38 | C39 | H62 | 121.3° | 120.0° |
| C36 | C38 | C39 | H63 | 121.2° | 119.9° |
| C36 | C38 | H62 | H63 | 116.1° | 120.0° |
| C36 | C38 | C39 | C40 | 168.1° | 180.0° |
| C36 | C38 | C39 | H64 | 71.3° | 60.0° |
| C36 | C38 | C39 | H65 | 47.5° | 60.0° |
| C38 | C36 | N8 | C31 | 130.0° | 85.0° |
| C38 | C36 | C37 | N10 | 88.9° | 60.0° |
| H61 | C36 | C37 | O7 | 154.5° | 120.0° |
| H61 | C36 | C38 | C39 | 168.5° | 55.0° |
| H61 | C36 | C38 | H62 | 70.3° | 175.0° |
| H61 | C36 | C38 | H63 | 47.2° | 64.9° |
| H61 | C36 | N8 | C31 | 14.7° | 35.0° |
| H61 | C36 | C37 | N10 | 24.9° | 60.0° |
| O7 | C37 | N10 | C41 | 6.8° | 0.1° |
| O7 | C37 | N10 | H68 | 173.2° | 180.0° |
| C39 | C38 | H62 | H63 | 116.1° | 120.0° |
| C38 | C39 | C40 | H64 | 120.6° | 120.0° |
| C38 | C39 | C40 | H65 | 120.6° | 120.0° |
| C38 | C39 | H64 | H65 | 118.2° | 120.0° |
| C38 | C39 | C40 | O8 | 175.6° | 0.0° |
| C38 | C39 | C40 | N9 | 5.3° | 180.0° |
| H62 | C38 | C39 | C40 | 46.9° | 60.0° |
| H62 | C38 | C39 | H64 | 167.5° | 180.0° |
| H62 | C38 | C39 | H65 | 73.7° | 60.0° |
| H63 | C38 | C39 | C40 | 70.7° | 60.1° |
| H63 | C38 | C39 | H64 | 50.0° | 59.9° |
| H63 | C38 | C39 | H65 | 168.7° | 180.0° |
| C40 | C39 | H64 | H65 | 118.2° | 120.0° |
| C39 | C40 | O8 | N9 | 179.0° | 180.0° |
| C39 | C40 | N9 | H66 | 179.1° | 0.0° |
| C39 | C40 | N9 | H67 | 0.9° | 180.0° |
| H64 | C39 | C40 | O8 | 55.0° | 120.0° |
| H64 | C39 | C40 | N9 | 125.9° | 60.1° |
| H65 | C39 | C40 | O8 | 63.7° | 120.0° |
| H65 | C39 | C40 | N9 | 115.3° | 60.0° |
| O8 | C40 | N9 | H66 | 0.0° | 180.0° |
| O8 | C40 | N9 | H67 | 180.0° | 0.0° |
| C40 | N9 | H66 | H67 | 180.0° | 179.9° |
| C41 | N10 | H68 | C37 | 180.0° | 179.9° |
| N10 | C41 | C42 | C43 | 121.4° | 120.1° |
| N10 | C41 | C42 | H69 | 119.2° | 119.9° |
| N10 | C41 | C43 | H69 | 121.7° | 120.0° |
| N10 | C41 | C42 | O9 | 129.0° | 0.0° |
| N10 | C41 | C42 | O10 | 50.9° | 180.0° |
| N10 | C41 | C43 | C44 | 71.0° | 65.0° |
| N10 | C41 | C43 | H70 | 49.7° | 55.0° |
| N10 | C41 | C43 | H71 | 168.4° | 175.0° |
| H68 | N10 | C41 | C42 | 47.3° | 95.1° |
| H68 | N10 | C41 | C43 | 72.9° | 25.0° |
| H68 | N10 | C41 | H69 | 165.9° | 145.0° |
| C42 | C41 | C43 | H69 | 119.4° | 120.0° |
| C41 | C42 | O9 | O10 | 179.9° | 180.0° |
| C42 | C41 | C43 | C44 | 170.1° | 175.0° |
| C42 | C41 | C43 | H70 | 69.2° | 65.1° |
| C42 | C41 | C43 | H71 | 49.5° | 55.0° |
| C41 | C42 | O10 | H77 | 179.9° | 180.0° |
| C42 | C41 | N10 | C37 | 132.7° | 85.0° |
| C43 | C41 | C42 | O9 | 7.6° | 120.0° |
| C43 | C41 | C42 | O10 | 172.3° | 59.9° |
| C41 | C43 | C44 | H70 | 120.6° | 120.0° |
| C41 | C43 | C44 | H71 | 120.6° | 120.0° |
| C41 | C43 | H70 | H71 | 118.0° | 120.0° |
| C41 | C43 | C44 | C45 | 85.0° | 90.0° |
| C41 | C43 | C44 | C46 | 96.8° | 90.3° |
| C43 | C41 | N10 | C37 | 107.1° | 155.0° |
| H69 | C41 | C42 | O9 | 111.8° | 120.0° |
| H69 | C41 | C42 | O10 | 68.2° | 60.1° |
| H69 | C41 | C43 | C44 | 50.7° | 55.0° |
| H69 | C41 | C43 | H70 | 171.4° | 175.0° |
| H69 | C41 | C43 | H71 | 69.9° | 65.0° |
| H69 | C41 | N10 | C37 | 14.1° | 34.9° |
| O9 | C42 | O10 | H77 | 0.0° | 0.0° |
| C44 | C43 | H70 | H71 | 118.0° | 120.0° |
| C43 | C44 | C45 | C46 | 178.2° | 179.7° |
| C43 | C44 | C45 | C47 | 177.7° | 180.0° |
| C43 | C44 | C45 | H72 | 2.3° | 0.0° |
| C43 | C44 | C46 | C48 | 177.7° | 180.0° |
| C43 | C44 | C46 | H73 | 2.3° | 0.0° |
| H70 | C43 | C44 | C45 | 35.6° | 30.0° |
| H70 | C43 | C44 | C46 | 142.6° | 149.7° |
| H71 | C43 | C44 | C45 | 154.3° | 150.0° |
| H71 | C43 | C44 | C46 | 23.8° | 29.7° |
| C44 | C45 | C47 | H72 | 180.0° | 180.0° |
| C45 | C44 | C46 | C48 | 0.5° | 0.3° |
| C45 | C44 | C46 | H73 | 179.5° | 179.7° |
| C44 | C45 | C47 | C49 | 0.4° | 0.1° |
| C44 | C45 | C47 | H74 | 179.7° | 180.0° |
| C46 | C44 | C45 | C47 | 0.6° | 0.3° |
| C46 | C44 | C45 | H72 | 179.4° | 179.7° |
| C44 | C46 | C48 | H73 | 180.0° | 179.9° |
| C44 | C46 | C48 | C49 | 0.3° | 0.1° |
| C44 | C46 | C48 | H75 | 179.7° | 180.0° |
| C45 | C47 | C49 | H74 | 180.0° | 180.0° |
| C45 | C47 | C49 | C48 | 0.1° | 0.2° |
| C45 | C47 | C49 | H76 | 179.9° | 180.0° |
| H72 | C45 | C47 | C49 | 179.6° | 180.0° |
| H72 | C45 | C47 | H74 | 0.3° | 0.0° |
| C46 | C48 | C49 | C47 | 0.0° | 0.2° |
| C46 | C48 | C49 | H75 | 180.0° | 179.9° |
| C46 | C48 | C49 | H76 | 179.9° | 180.0° |
| H73 | C46 | C48 | C49 | 179.7° | 180.0° |
| H73 | C46 | C48 | H75 | 0.3° | 0.1° |
| C47 | C49 | C48 | H76 | 180.0° | 179.8° |
| C47 | C49 | C48 | H75 | 180.0° | 179.7° |
| H74 | C47 | C49 | C48 | 179.9° | 179.8° |
| H74 | C47 | C49 | H76 | 0.1° | 0.0° |
| H75 | C48 | C49 | H76 | 0.1° | 0.1° |
