PRD_001125
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.25Å | |
| C6 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | O7 | sing | 1.45Å | 1.42Å | |
| O6 | C14 | doub | 1.21Å | 1.23Å | |
| O7 | C14 | sing | 1.34Å | 1.44Å | |
| C14 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N2 | sing | 1.46Å | 1.46Å | |
| C12 | C7 | sing | 1.51Å | 1.52Å | |
| O5 | C7 | doub | 1.21Å | 1.22Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C15 | sing | 1.47Å | 1.45Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | O8 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C19 | sing | 1.46Å | 1.45Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | O9 | doub | 1.21Å | 1.22Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| N5 | C25 | sing | 1.47Å | 1.46Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | O10 | doub | 1.21Å | 1.21Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| N6 | C31 | sing | 1.47Å | 1.46Å | |
| N6 | C35 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C31 | C33 | sing | 1.54Å | 1.52Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | O11 | doub | 1.21Å | 1.23Å | |
| C33 | C34 | sing | 1.55Å | 1.52Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C33 | H53 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.55Å | 1.53Å | |
| C34 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C35 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| N7 | C36 | sing | 1.47Å | 1.45Å | |
| N7 | H58 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.50Å | |
| C36 | C38 | sing | 1.53Å | 1.52Å | |
| C36 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | O12 | doub | 1.21Å | 1.23Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C38 | H60 | sing | 1.09Å | 1.10Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | doub | 1.34Å | 1.36Å | Aromatic |
| C39 | C41 | sing | 1.46Å | 1.43Å | Aromatic |
| C40 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| C40 | H62 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | doub | 1.41Å | 1.41Å | Aromatic |
| C41 | C43 | sing | 1.40Å | 1.39Å | Aromatic |
| N8 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | H63 | sing | 0.97Å | 1.00Å | |
| C42 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | C45 | doub | 1.37Å | 1.39Å | Aromatic |
| C43 | H64 | sing | 1.08Å | 1.08Å | |
| C44 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | H65 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | sing | 1.39Å | 1.38Å | Aromatic |
| C45 | H66 | sing | 1.08Å | 1.08Å | |
| C46 | H67 | sing | 1.08Å | 1.08Å | |
| N9 | C47 | sing | 1.47Å | 1.46Å | |
| N9 | C51 | sing | 1.47Å | 1.47Å | |
| C47 | C48 | sing | 1.51Å | 1.50Å | |
| C47 | C49 | sing | 1.54Å | 1.52Å | |
| C47 | H68 | sing | 1.09Å | 1.10Å | |
| C48 | O13 | doub | 1.21Å | 1.25Å | |
| C48 | O14 | sing | 1.34Å | 1.25Å | |
| C49 | C50 | sing | 1.55Å | 1.52Å | |
| C49 | H69 | sing | 1.09Å | 1.10Å | |
| C49 | H70 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.55Å | 1.52Å | |
| C50 | H71 | sing | 1.09Å | 1.10Å | |
| C50 | H72 | sing | 1.09Å | 1.10Å | |
| C51 | H73 | sing | 1.09Å | 1.10Å | |
| C51 | H74 | sing | 1.09Å | 1.10Å | |
| O14 | H75 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | N3 | sing | 1.35Å | 1.32Å | |
| C16 | N4 | sing | 1.35Å | 1.33Å | |
| C20 | N5 | sing | 1.35Å | 1.33Å | |
| C26 | N6 | sing | 1.35Å | 1.33Å | |
| C32 | N7 | sing | 1.35Å | 1.33Å | |
| C37 | N9 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.0° | 120.0° |
| O1 | C1 | N1 | 122.0° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 119.0° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 116.1° | 120.0° |
| N1 | C3 | C4 | 110.1° | 109.5° |
| N1 | C3 | C5 | 104.8° | 109.5° |
| N1 | C3 | H5 | 112.3° | 109.5° |
| C3 | N1 | C1 | 127.7° | 120.0° |
| H4 | N1 | C1 | 116.2° | 120.0° |
| C4 | C3 | C5 | 106.0° | 109.5° |
| C4 | C3 | H5 | 111.7° | 109.4° |
| C3 | C4 | O2 | 119.5° | 120.1° |
| C3 | C4 | N2 | 117.7° | 120.0° |
| C5 | C3 | H5 | 111.5° | 109.5° |
| C3 | C5 | C6 | 112.5° | 109.4° |
| C3 | C5 | H6 | 108.7° | 109.5° |
| C3 | C5 | H7 | 108.7° | 109.5° |
| O2 | C4 | N2 | 122.8° | 120.0° |
| C6 | C5 | H6 | 108.7° | 109.4° |
| C6 | C5 | H7 | 108.7° | 109.5° |
| C5 | C6 | O3 | 119.6° | 120.0° |
| C5 | C6 | O4 | 116.7° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| O3 | C6 | O4 | 123.7° | 120.0° |
| C6 | O4 | H8 | 109.5° | 116.9° |
| C11 | O7 | C14 | 118.9° | 117.0° |
| O7 | C11 | H15 | 109.5° | 109.5° |
| O7 | C11 | H16 | 109.5° | 109.5° |
| O7 | C11 | H17 | 109.5° | 109.5° |
| O6 | C14 | O7 | 120.6° | 120.0° |
| O6 | C14 | C10 | 120.9° | 120.0° |
| O7 | C14 | C10 | 118.5° | 120.0° |
| C14 | C10 | C13 | 106.8° | 109.5° |
| C14 | C10 | H13 | 110.1° | 109.5° |
| C14 | C10 | H14 | 110.1° | 109.5° |
| C10 | C13 | C9 | 104.7° | 109.4° |
| C13 | C10 | H13 | 110.1° | 109.5° |
| C13 | C10 | H14 | 110.1° | 109.4° |
| C10 | C13 | H20 | 110.6° | 109.5° |
| C10 | C13 | H21 | 110.6° | 109.5° |
| C13 | C9 | C8 | 113.1° | 109.5° |
| C13 | C9 | H11 | 108.5° | 109.5° |
| C13 | C9 | H12 | 108.6° | 109.5° |
| C9 | C13 | H20 | 110.7° | 109.5° |
| C9 | C13 | H21 | 110.7° | 109.5° |
| C9 | C8 | C12 | 115.4° | 109.5° |
| C9 | C8 | H9 | 108.0° | 109.5° |
| C9 | C8 | H10 | 108.0° | 109.4° |
| C8 | C9 | H11 | 108.6° | 109.4° |
| C8 | C9 | H12 | 108.6° | 109.5° |
| C8 | C12 | N2 | 108.0° | 109.5° |
| C8 | C12 | C7 | 108.2° | 109.5° |
| C12 | C8 | H9 | 107.9° | 109.5° |
| C12 | C8 | H10 | 108.0° | 109.5° |
| C8 | C12 | H18 | 110.9° | 109.4° |
| N2 | C12 | C7 | 106.5° | 109.5° |
| N2 | C12 | H18 | 111.9° | 109.5° |
| C12 | N2 | H19 | 120.4° | 120.1° |
| C12 | N2 | C4 | 119.3° | 120.0° |
| C12 | C7 | O5 | 120.7° | 120.0° |
| C7 | C12 | H18 | 111.1° | 109.5° |
| C12 | C7 | N3 | 117.9° | 120.0° |
| O5 | C7 | N3 | 121.4° | 120.0° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H15 | C11 | H17 | 109.4° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H19 | N2 | C4 | 120.3° | 120.0° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| C15 | N3 | H22 | 119.5° | 120.0° |
| N3 | C15 | C16 | 111.2° | 109.5° |
| N3 | C15 | C17 | 107.2° | 109.4° |
| N3 | C15 | H23 | 109.5° | 109.5° |
| C15 | N3 | C7 | 121.1° | 120.0° |
| H22 | N3 | C7 | 119.5° | 120.0° |
| C16 | C15 | C17 | 111.4° | 109.5° |
| C16 | C15 | H23 | 108.9° | 109.5° |
| C15 | C16 | O8 | 122.1° | 120.0° |
| C15 | C16 | N4 | 115.9° | 120.0° |
| C17 | C15 | H23 | 108.6° | 109.5° |
| C15 | C17 | C18 | 112.8° | 109.4° |
| C15 | C17 | H24 | 108.6° | 109.5° |
| C15 | C17 | H25 | 108.6° | 109.4° |
| O8 | C16 | N4 | 122.0° | 120.0° |
| C18 | C17 | H24 | 108.6° | 109.5° |
| C18 | C17 | H25 | 108.6° | 109.4° |
| C17 | C18 | H26 | 109.5° | 109.4° |
| C17 | C18 | H27 | 109.5° | 109.5° |
| C17 | C18 | H28 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.5° |
| H26 | C18 | H27 | 109.4° | 109.5° |
| H26 | C18 | H28 | 109.4° | 109.4° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| C19 | N4 | H29 | 120.5° | 120.0° |
| N4 | C19 | C20 | 107.7° | 109.5° |
| N4 | C19 | C21 | 103.5° | 109.5° |
| N4 | C19 | H30 | 112.5° | 109.5° |
| C19 | N4 | C16 | 119.0° | 120.0° |
| H29 | N4 | C16 | 120.5° | 120.0° |
| C20 | C19 | C21 | 109.6° | 109.5° |
| C20 | C19 | H30 | 111.7° | 109.5° |
| C19 | C20 | O9 | 118.2° | 119.9° |
| C19 | C20 | N5 | 119.6° | 120.0° |
| C21 | C19 | H30 | 111.5° | 109.4° |
| C19 | C21 | C22 | 113.2° | 109.5° |
| C19 | C21 | H31 | 108.5° | 109.5° |
| C19 | C21 | H32 | 108.5° | 109.5° |
| O9 | C20 | N5 | 122.2° | 120.0° |
| C22 | C21 | H31 | 108.5° | 109.4° |
| C22 | C21 | H32 | 108.5° | 109.4° |
| C21 | C22 | C23 | 112.4° | 109.5° |
| C21 | C22 | H33 | 108.7° | 109.5° |
| C21 | C22 | H34 | 108.8° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| C23 | C22 | H33 | 108.8° | 109.5° |
| C23 | C22 | H34 | 108.7° | 109.4° |
| C22 | C23 | C24 | 111.3° | 109.5° |
| C22 | C23 | H35 | 109.0° | 109.5° |
| C22 | C23 | H36 | 109.0° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.4° |
| C24 | C23 | H35 | 109.0° | 109.5° |
| C24 | C23 | H36 | 109.0° | 109.4° |
| C23 | C24 | H37 | 109.5° | 109.5° |
| C23 | C24 | H38 | 109.4° | 109.5° |
| C23 | C24 | H39 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.4° |
| H37 | C24 | H38 | 109.5° | 109.5° |
| H37 | C24 | H39 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.4° | 109.4° |
| C25 | N5 | H40 | 119.8° | 120.0° |
| N5 | C25 | C26 | 111.0° | 109.4° |
| N5 | C25 | C27 | 106.2° | 109.5° |
| N5 | C25 | H41 | 111.5° | 109.4° |
| C25 | N5 | C20 | 120.4° | 120.0° |
| H40 | N5 | C20 | 119.8° | 120.0° |
| C26 | C25 | C27 | 106.5° | 109.5° |
| C26 | C25 | H41 | 110.9° | 109.5° |
| C25 | C26 | O10 | 119.8° | 120.0° |
| C25 | C26 | N6 | 119.4° | 120.0° |
| C27 | C25 | H41 | 110.5° | 109.5° |
| C25 | C27 | C28 | 112.3° | 109.4° |
| C25 | C27 | H42 | 108.8° | 109.5° |
| C25 | C27 | H43 | 108.8° | 109.5° |
| O10 | C26 | N6 | 120.8° | 120.0° |
| C28 | C27 | H42 | 108.7° | 109.5° |
| C28 | C27 | H43 | 108.8° | 109.4° |
| C27 | C28 | C29 | 109.7° | 109.4° |
| C27 | C28 | C30 | 111.9° | 109.4° |
| C27 | C28 | H44 | 108.3° | 109.5° |
| H42 | C27 | H43 | 109.4° | 109.5° |
| C29 | C28 | C30 | 110.4° | 109.5° |
| C29 | C28 | H44 | 108.3° | 109.5° |
| C28 | C29 | H45 | 109.5° | 109.5° |
| C28 | C29 | H46 | 109.5° | 109.4° |
| C28 | C29 | H47 | 109.5° | 109.5° |
| C30 | C28 | H44 | 108.2° | 109.5° |
| C28 | C30 | H48 | 109.5° | 109.5° |
| C28 | C30 | H49 | 109.5° | 109.5° |
| C28 | C30 | H50 | 109.5° | 109.5° |
| H45 | C29 | H46 | 109.5° | 109.5° |
| H45 | C29 | H47 | 109.4° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| H48 | C30 | H49 | 109.4° | 109.5° |
| H48 | C30 | H50 | 109.5° | 109.5° |
| H49 | C30 | H50 | 109.5° | 109.4° |
| C31 | N6 | C35 | 112.9° | 108.7° |
| N6 | C31 | C32 | 109.1° | 109.9° |
| N6 | C31 | C33 | 105.1° | 107.3° |
| N6 | C31 | H51 | 111.3° | 109.9° |
| C31 | N6 | C26 | 118.2° | 125.7° |
| N6 | C35 | C34 | 105.0° | 104.7° |
| N6 | C35 | H56 | 110.5° | 110.4° |
| N6 | C35 | H57 | 110.6° | 110.3° |
| C35 | N6 | C26 | 128.8° | 125.6° |
| C32 | C31 | C33 | 110.4° | 109.9° |
| C32 | C31 | H51 | 110.6° | 109.9° |
| C31 | C32 | O11 | 120.9° | 120.0° |
| C31 | C32 | N7 | 116.7° | 120.0° |
| C33 | C31 | H51 | 110.3° | 110.0° |
| C31 | C33 | C34 | 106.8° | 102.9° |
| C31 | C33 | H52 | 110.1° | 110.7° |
| C31 | C33 | H53 | 110.1° | 110.7° |
| O11 | C32 | N7 | 122.3° | 120.0° |
| C34 | C33 | H52 | 110.1° | 110.8° |
| C34 | C33 | H53 | 110.2° | 110.7° |
| C33 | C34 | C35 | 107.7° | 101.5° |
| C33 | C34 | H54 | 109.9° | 111.0° |
| C33 | C34 | H55 | 109.9° | 111.0° |
| H52 | C33 | H53 | 109.5° | 110.8° |
| C35 | C34 | H54 | 109.9° | 111.3° |
| C35 | C34 | H55 | 109.9° | 110.9° |
| C34 | C35 | H56 | 110.6° | 110.5° |
| C34 | C35 | H57 | 110.6° | 110.3° |
| H54 | C34 | H55 | 109.5° | 110.9° |
| H56 | C35 | H57 | 109.5° | 110.4° |
| C36 | N7 | H58 | 121.0° | 120.0° |
| N7 | C36 | C37 | 108.8° | 109.5° |
| N7 | C36 | C38 | 106.6° | 109.4° |
| N7 | C36 | H59 | 111.4° | 109.4° |
| C36 | N7 | C32 | 118.1° | 120.0° |
| H58 | N7 | C32 | 121.0° | 120.0° |
| C37 | C36 | C38 | 108.9° | 109.5° |
| C37 | C36 | H59 | 110.6° | 109.5° |
| C36 | C37 | O12 | 120.4° | 120.0° |
| C36 | C37 | N9 | 115.7° | 120.0° |
| C38 | C36 | H59 | 110.3° | 109.4° |
| C36 | C38 | C39 | 111.3° | 109.5° |
| C36 | C38 | H60 | 109.0° | 109.5° |
| C36 | C38 | H61 | 109.0° | 109.4° |
| O12 | C37 | N9 | 123.9° | 120.0° |
| C39 | C38 | H60 | 109.0° | 109.5° |
| C39 | C38 | H61 | 109.0° | 109.5° |
| C38 | C39 | C40 | 126.5° | 126.5° |
| C38 | C39 | C41 | 127.0° | 126.5° |
| H60 | C38 | H61 | 109.5° | 109.4° |
| C40 | C39 | C41 | 106.5° | 107.0° |
| C39 | C40 | N8 | 109.6° | 109.9° |
| C39 | C40 | H62 | 125.2° | 125.1° |
| C39 | C41 | C42 | 108.0° | 106.1° |
| C39 | C41 | C43 | 135.0° | 134.0° |
| N8 | C40 | H62 | 125.2° | 125.0° |
| C40 | N8 | C42 | 109.7° | 109.9° |
| C40 | N8 | H63 | 125.1° | 125.1° |
| C42 | C41 | C43 | 117.0° | 119.9° |
| C41 | C42 | N8 | 106.2° | 107.1° |
| C41 | C42 | C44 | 124.5° | 119.4° |
| C41 | C43 | C45 | 119.3° | 119.8° |
| C41 | C43 | H64 | 120.3° | 120.2° |
| C42 | N8 | H63 | 125.1° | 125.1° |
| N8 | C42 | C44 | 129.4° | 133.5° |
| C42 | C44 | C46 | 116.7° | 119.7° |
| C42 | C44 | H65 | 121.7° | 120.1° |
| C45 | C43 | H64 | 120.4° | 120.1° |
| C43 | C45 | C46 | 122.1° | 120.5° |
| C43 | C45 | H66 | 119.0° | 119.7° |
| C46 | C44 | H65 | 121.6° | 120.1° |
| C44 | C46 | C45 | 120.4° | 120.7° |
| C44 | C46 | H67 | 119.8° | 119.7° |
| C46 | C45 | H66 | 118.9° | 119.8° |
| C45 | C46 | H67 | 119.8° | 119.6° |
| C47 | N9 | C51 | 113.3° | 108.7° |
| N9 | C47 | C48 | 111.5° | 109.9° |
| N9 | C47 | C49 | 104.6° | 107.2° |
| N9 | C47 | H68 | 111.2° | 109.9° |
| C47 | N9 | C37 | 120.6° | 125.6° |
| N9 | C51 | C50 | 103.6° | 104.9° |
| N9 | C51 | H73 | 110.9° | 110.4° |
| N9 | C51 | H74 | 110.9° | 110.4° |
| C51 | N9 | C37 | 126.2° | 125.7° |
| C48 | C47 | C49 | 108.3° | 109.9° |
| C48 | C47 | H68 | 110.7° | 109.9° |
| C47 | C48 | O13 | 118.6° | 120.0° |
| C47 | C48 | O14 | 117.6° | 120.0° |
| C49 | C47 | H68 | 110.4° | 110.0° |
| C47 | C49 | C50 | 105.6° | 103.0° |
| C47 | C49 | H69 | 110.5° | 110.8° |
| C47 | C49 | H70 | 110.4° | 110.7° |
| O13 | C48 | O14 | 123.8° | 120.0° |
| C48 | O14 | H75 | 109.5° | 117.0° |
| C50 | C49 | H69 | 110.4° | 110.7° |
| C50 | C49 | H70 | 110.4° | 110.7° |
| C49 | C50 | C51 | 106.3° | 101.7° |
| C49 | C50 | H71 | 110.3° | 111.0° |
| C49 | C50 | H72 | 110.2° | 111.1° |
| H69 | C49 | H70 | 109.4° | 110.8° |
| C51 | C50 | H71 | 110.3° | 111.1° |
| C51 | C50 | H72 | 110.3° | 110.8° |
| C50 | C51 | H73 | 110.9° | 110.4° |
| C50 | C51 | H74 | 110.9° | 110.2° |
| H71 | C50 | H72 | 109.5° | 110.9° |
| H73 | C51 | H74 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.2° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 150.0° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 179.3° | 5.0° |
| O1 | C1 | N1 | H4 | 0.7° | 174.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 0.2° | 174.7° |
| C2 | C1 | N1 | H4 | 179.8° | 5.3° |
| H1 | C2 | H2 | H3 | 119.9° | 120.1° |
| H1 | C2 | C1 | N1 | 179.2° | 89.8° |
| H2 | C2 | C1 | N1 | 60.8° | 30.3° |
| H3 | C2 | C1 | N1 | 59.2° | 150.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 112.9° | 120.0° |
| N1 | C3 | C4 | H5 | 125.5° | 119.9° |
| N1 | C3 | C5 | H5 | 121.7° | 120.0° |
| N1 | C3 | C4 | O2 | 111.2° | 0.1° |
| N1 | C3 | C5 | C6 | 159.1° | 62.9° |
| N1 | C3 | C5 | H6 | 80.5° | 177.1° |
| N1 | C3 | C5 | H7 | 38.7° | 57.1° |
| N1 | C3 | C4 | N2 | 68.1° | 180.0° |
| H4 | N1 | C3 | C4 | 14.3° | 93.8° |
| H4 | N1 | C3 | C5 | 99.3° | 26.2° |
| H4 | N1 | C3 | H5 | 139.5° | 146.3° |
| C4 | C3 | C5 | H5 | 121.8° | 120.0° |
| C3 | C4 | O2 | N2 | 179.3° | 179.9° |
| C4 | C3 | C5 | C6 | 84.4° | 177.1° |
| C4 | C3 | C5 | H6 | 36.0° | 57.1° |
| C4 | C3 | C5 | H7 | 155.2° | 62.9° |
| C3 | C4 | N2 | C12 | 177.1° | 180.0° |
| C3 | C4 | N2 | H19 | 2.9° | 0.1° |
| C4 | C3 | N1 | C1 | 165.7° | 86.1° |
| C5 | C3 | C4 | O2 | 1.6° | 120.0° |
| C3 | C5 | C6 | H6 | 120.4° | 120.0° |
| C3 | C5 | C6 | H7 | 120.4° | 120.0° |
| C3 | C5 | H6 | H7 | 118.6° | 120.1° |
| C3 | C5 | C6 | O3 | 6.4° | 4.3° |
| C3 | C5 | C6 | O4 | 173.3° | 175.8° |
| C5 | C3 | N1 | C1 | 80.7° | 153.9° |
| C5 | C3 | C4 | N2 | 179.0° | 60.0° |
| H5 | C3 | C4 | O2 | 123.3° | 120.0° |
| H5 | C3 | C5 | C6 | 37.4° | 57.1° |
| H5 | C3 | C5 | H6 | 157.8° | 62.8° |
| H5 | C3 | C5 | H7 | 83.0° | 177.1° |
| H5 | C3 | N1 | C1 | 40.5° | 33.8° |
| H5 | C3 | C4 | N2 | 57.3° | 60.1° |
| O2 | C4 | N2 | C12 | 2.2° | 0.0° |
| O2 | C4 | N2 | H19 | 177.8° | 180.0° |
| C6 | C5 | H6 | H7 | 118.6° | 120.0° |
| C5 | C6 | O3 | O4 | 179.6° | 179.9° |
| C5 | C6 | O4 | H8 | 179.7° | 180.0° |
| H6 | C5 | C6 | O3 | 114.1° | 124.2° |
| H6 | C5 | C6 | O4 | 66.3° | 55.8° |
| H7 | C5 | C6 | O3 | 126.8° | 115.7° |
| H7 | C5 | C6 | O4 | 52.9° | 64.2° |
| O3 | C6 | O4 | H8 | 0.0° | 0.1° |
| C11 | O7 | C14 | O6 | 3.1° | 0.0° |
| C11 | O7 | C14 | C10 | 178.1° | 180.0° |
| O7 | C11 | H15 | H16 | 120.0° | 120.0° |
| O7 | C11 | H15 | H17 | 120.0° | 120.0° |
| O7 | C11 | H16 | H17 | 120.0° | 120.0° |
| O6 | C14 | O7 | C10 | 178.8° | 180.0° |
| O6 | C14 | C10 | C13 | 0.4° | 0.0° |
| O6 | C14 | C10 | H13 | 120.0° | 120.0° |
| O6 | C14 | C10 | H14 | 119.2° | 120.0° |
| O7 | C14 | C10 | C13 | 178.3° | 180.0° |
| O7 | C14 | C10 | H13 | 58.8° | 60.0° |
| O7 | C14 | C10 | H14 | 62.1° | 60.1° |
| C14 | O7 | C11 | H15 | 180.0° | 180.0° |
| C14 | O7 | C11 | H16 | 60.0° | 60.0° |
| C14 | O7 | C11 | H17 | 60.0° | 60.0° |
| C14 | C10 | C13 | H13 | 119.6° | 120.0° |
| C14 | C10 | C13 | H14 | 119.6° | 120.0° |
| C14 | C10 | C13 | C9 | 130.8° | 180.0° |
| C14 | C10 | H13 | H14 | 121.2° | 120.0° |
| C14 | C10 | C13 | H20 | 11.6° | 60.0° |
| C14 | C10 | C13 | H21 | 109.9° | 60.0° |
| C10 | C13 | C9 | H20 | 119.2° | 120.0° |
| C10 | C13 | C9 | H21 | 119.2° | 120.0° |
| C10 | C13 | C9 | C8 | 68.3° | 180.0° |
| C10 | C13 | C9 | H11 | 171.2° | 60.0° |
| C10 | C13 | C9 | H12 | 52.3° | 60.0° |
| C13 | C10 | H13 | H14 | 121.2° | 120.0° |
| C10 | C13 | H20 | H21 | 122.2° | 120.0° |
| C13 | C9 | C8 | H11 | 120.5° | 120.0° |
| C13 | C9 | C8 | H12 | 120.6° | 120.0° |
| C13 | C9 | C8 | C12 | 174.8° | 180.0° |
| C13 | C9 | C8 | H9 | 64.3° | 60.0° |
| C13 | C9 | C8 | H10 | 53.9° | 60.0° |
| C13 | C9 | H11 | H12 | 118.3° | 120.0° |
| C9 | C13 | C10 | H13 | 109.6° | 60.0° |
| C9 | C13 | C10 | H14 | 11.3° | 60.0° |
| C9 | C13 | H20 | H21 | 122.3° | 120.0° |
| C9 | C8 | C12 | H9 | 120.9° | 120.0° |
| C9 | C8 | C12 | H10 | 120.9° | 120.0° |
| C9 | C8 | C12 | N2 | 79.9° | 65.0° |
| C9 | C8 | C12 | C7 | 165.2° | 175.0° |
| C9 | C8 | H9 | H10 | 117.3° | 120.0° |
| C8 | C9 | H11 | H12 | 118.3° | 119.9° |
| C9 | C8 | C12 | H18 | 43.1° | 55.0° |
| C8 | C9 | C13 | H20 | 50.9° | 60.0° |
| C8 | C9 | C13 | H21 | 172.5° | 60.0° |
| C8 | C12 | N2 | C7 | 116.0° | 120.0° |
| C8 | C12 | N2 | H18 | 122.4° | 120.0° |
| C8 | C12 | C7 | H18 | 122.0° | 120.0° |
| C8 | C12 | C7 | O5 | 77.8° | 100.0° |
| C12 | C8 | H9 | H10 | 117.3° | 120.0° |
| C12 | C8 | C9 | H11 | 54.3° | 60.0° |
| C12 | C8 | C9 | H12 | 64.6° | 60.0° |
| C8 | C12 | N2 | H19 | 13.8° | 120.0° |
| C8 | C12 | N2 | C4 | 166.2° | 60.0° |
| C8 | C12 | C7 | N3 | 102.2° | 80.0° |
| N2 | C12 | C7 | H18 | 122.1° | 120.0° |
| N2 | C12 | C7 | O5 | 38.0° | 20.0° |
| N2 | C12 | C8 | H9 | 159.2° | 175.0° |
| N2 | C12 | C8 | H10 | 40.9° | 55.0° |
| C12 | N2 | H19 | C4 | 180.0° | 179.9° |
| N2 | C12 | C7 | N3 | 141.9° | 160.0° |
| C12 | C7 | O5 | N3 | 180.0° | 180.0° |
| C7 | C12 | C8 | H9 | 44.3° | 55.0° |
| C7 | C12 | C8 | H10 | 74.0° | 65.0° |
| C7 | C12 | N2 | H19 | 102.2° | 120.0° |
| C12 | C7 | N3 | C15 | 178.8° | 180.0° |
| C12 | C7 | N3 | H22 | 1.2° | 0.0° |
| C7 | C12 | N2 | C4 | 77.8° | 60.0° |
| O5 | C7 | C12 | H18 | 160.2° | 140.1° |
| O5 | C7 | N3 | C15 | 1.2° | 0.0° |
| O5 | C7 | N3 | H22 | 178.8° | 179.9° |
| H9 | C8 | C9 | H11 | 175.2° | 60.1° |
| H9 | C8 | C9 | H12 | 56.2° | 180.0° |
| H9 | C8 | C12 | H18 | 77.8° | 65.0° |
| H10 | C8 | C9 | H11 | 66.6° | 179.9° |
| H10 | C8 | C9 | H12 | 174.5° | 60.0° |
| H10 | C8 | C12 | H18 | 163.9° | 175.0° |
| H11 | C9 | C13 | H20 | 69.6° | 180.0° |
| H11 | C9 | C13 | H21 | 52.0° | 60.0° |
| H12 | C9 | C13 | H20 | 171.5° | 60.0° |
| H12 | C9 | C13 | H21 | 66.9° | 180.0° |
| H13 | C10 | C13 | H20 | 131.2° | NaN° |
| H13 | C10 | C13 | H21 | 9.6° | 60.0° |
| H14 | C10 | C13 | H20 | 108.0° | 59.9° |
| H14 | C10 | C13 | H21 | 130.5° | 180.0° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| H18 | C12 | N2 | H19 | 136.2° | 0.0° |
| H18 | C12 | N2 | C4 | 43.8° | 179.9° |
| H18 | C12 | C7 | N3 | 19.8° | 40.0° |
| C15 | N3 | H22 | C7 | 180.0° | 179.9° |
| N3 | C15 | C16 | C17 | 119.5° | 120.0° |
| N3 | C15 | C16 | H23 | 120.8° | 120.0° |
| N3 | C15 | C17 | H23 | 118.3° | 120.0° |
| N3 | C15 | C16 | O8 | 24.7° | 0.0° |
| N3 | C15 | C17 | C18 | 76.9° | 65.0° |
| N3 | C15 | C17 | H24 | 162.6° | 55.0° |
| N3 | C15 | C17 | H25 | 43.6° | 175.1° |
| N3 | C15 | C16 | N4 | 154.5° | 180.0° |
| H22 | N3 | C15 | C16 | 29.4° | 25.0° |
| H22 | N3 | C15 | C17 | 92.5° | 95.0° |
| H22 | N3 | C15 | H23 | 149.8° | 145.0° |
| C16 | C15 | C17 | H23 | 119.9° | 120.0° |
| C15 | C16 | O8 | N4 | 179.2° | 180.0° |
| C16 | C15 | C17 | C18 | 45.0° | 175.0° |
| C16 | C15 | C17 | H24 | 75.5° | 65.0° |
| C16 | C15 | C17 | H25 | 165.5° | 55.1° |
| C15 | C16 | N4 | C19 | 179.7° | 180.0° |
| C15 | C16 | N4 | H29 | 0.3° | 0.0° |
| C16 | C15 | N3 | C7 | 150.6° | 155.0° |
| C17 | C15 | C16 | O8 | 94.8° | 120.0° |
| C15 | C17 | C18 | H24 | 120.5° | 120.0° |
| C15 | C17 | C18 | H25 | 120.5° | 119.9° |
| C15 | C17 | H24 | H25 | 118.4° | 120.0° |
| C15 | C17 | C18 | H26 | 180.0° | 180.0° |
| C15 | C17 | C18 | H27 | 60.0° | 60.0° |
| C15 | C17 | C18 | H28 | 60.0° | 60.1° |
| C17 | C15 | N3 | C7 | 87.5° | 85.0° |
| C17 | C15 | C16 | N4 | 86.0° | 60.0° |
| H23 | C15 | C16 | O8 | 145.5° | 120.0° |
| H23 | C15 | C17 | C18 | 164.9° | 55.0° |
| H23 | C15 | C17 | H24 | 44.3° | 175.0° |
| H23 | C15 | C17 | H25 | 74.7° | 65.0° |
| H23 | C15 | N3 | C7 | 30.2° | 35.0° |
| H23 | C15 | C16 | N4 | 33.7° | 60.0° |
| O8 | C16 | N4 | C19 | 1.1° | 0.0° |
| O8 | C16 | N4 | H29 | 178.9° | 180.0° |
| C18 | C17 | H24 | H25 | 118.5° | 120.0° |
| C17 | C18 | H26 | H27 | 120.0° | 120.0° |
| C17 | C18 | H26 | H28 | 120.0° | 120.0° |
| C17 | C18 | H27 | H28 | 120.0° | 120.0° |
| H24 | C17 | C18 | H26 | 59.5° | 60.0° |
| H24 | C17 | C18 | H27 | 179.5° | 180.0° |
| H24 | C17 | C18 | H28 | 60.5° | 60.0° |
| H25 | C17 | C18 | H26 | 59.5° | 60.1° |
| H25 | C17 | C18 | H27 | 60.5° | 60.0° |
| H25 | C17 | C18 | H28 | 179.5° | 180.0° |
| H26 | C18 | H27 | H28 | 120.0° | 120.0° |
| C19 | N4 | H29 | C16 | 180.0° | 180.0° |
| N4 | C19 | C20 | C21 | 111.9° | 120.0° |
| N4 | C19 | C20 | H30 | 124.0° | 120.0° |
| N4 | C19 | C21 | H30 | 121.1° | 120.0° |
| N4 | C19 | C20 | O9 | 44.0° | 0.0° |
| N4 | C19 | C21 | C22 | 107.6° | 65.0° |
| N4 | C19 | C21 | H31 | 13.0° | 55.0° |
| N4 | C19 | C21 | H32 | 131.8° | 175.0° |
| N4 | C19 | C20 | N5 | 135.5° | 180.0° |
| H29 | N4 | C19 | C20 | 99.3° | 25.0° |
| H29 | N4 | C19 | C21 | 16.7° | 95.0° |
| H29 | N4 | C19 | H30 | 137.1° | 145.0° |
| C20 | C19 | C21 | H30 | 124.2° | 120.0° |
| C19 | C20 | O9 | N5 | 179.6° | 180.0° |
| C20 | C19 | C21 | C22 | 137.7° | 175.0° |
| C20 | C19 | C21 | H31 | 101.7° | 65.1° |
| C20 | C19 | C21 | H32 | 17.2° | 55.0° |
| C19 | C20 | N5 | C25 | 179.3° | 175.0° |
| C19 | C20 | N5 | H40 | 0.6° | 4.9° |
| C20 | C19 | N4 | C16 | 80.6° | 155.0° |
| C21 | C19 | C20 | O9 | 67.9° | 120.0° |
| C19 | C21 | C22 | H31 | 120.6° | 120.0° |
| C19 | C21 | C22 | H32 | 120.6° | 120.0° |
| C19 | C21 | H31 | H32 | 118.3° | 120.1° |
| C19 | C21 | C22 | C23 | 133.2° | 180.0° |
| C19 | C21 | C22 | H33 | 106.4° | 60.0° |
| C19 | C21 | C22 | H34 | 12.7° | 60.0° |
| C21 | C19 | N4 | C16 | 163.4° | 85.0° |
| C21 | C19 | C20 | N5 | 112.5° | 59.9° |
| H30 | C19 | C20 | O9 | 168.1° | 120.0° |
| H30 | C19 | C21 | C22 | 13.5° | 55.0° |
| H30 | C19 | C21 | H31 | 134.1° | 175.0° |
| H30 | C19 | C21 | H32 | 107.1° | 65.0° |
| H30 | C19 | N4 | C16 | 42.9° | 35.0° |
| H30 | C19 | C20 | N5 | 11.5° | 60.0° |
| O9 | C20 | N5 | C25 | 1.1° | 5.0° |
| O9 | C20 | N5 | H40 | 178.9° | 175.0° |
| C22 | C21 | H31 | H32 | 118.3° | 119.9° |
| C21 | C22 | C23 | H33 | 120.4° | 120.1° |
| C21 | C22 | C23 | H34 | 120.4° | 120.0° |
| C21 | C22 | H33 | H34 | 118.7° | 120.0° |
| C21 | C22 | C23 | C24 | 156.1° | 180.0° |
| C21 | C22 | C23 | H35 | 83.6° | 60.0° |
| C21 | C22 | C23 | H36 | 35.8° | 60.0° |
| H31 | C21 | C22 | C23 | 12.6° | 60.0° |
| H31 | C21 | C22 | H33 | 133.0° | 180.0° |
| H31 | C21 | C22 | H34 | 107.8° | 60.0° |
| H32 | C21 | C22 | C23 | 106.3° | 60.0° |
| H32 | C21 | C22 | H33 | 14.2° | 60.0° |
| H32 | C21 | C22 | H34 | 133.3° | 180.0° |
| C23 | C22 | H33 | H34 | 118.7° | 119.9° |
| C22 | C23 | C24 | H35 | 120.3° | 120.0° |
| C22 | C23 | C24 | H36 | 120.3° | 120.0° |
| C22 | C23 | H35 | H36 | 119.2° | 120.0° |
| C22 | C23 | C24 | H37 | 180.0° | 60.0° |
| C22 | C23 | C24 | H38 | 60.0° | 60.1° |
| C22 | C23 | C24 | H39 | 60.0° | 180.0° |
| H33 | C22 | C23 | C24 | 35.7° | 59.9° |
| H33 | C22 | C23 | H35 | 155.9° | 180.0° |
| H33 | C22 | C23 | H36 | 84.6° | 60.0° |
| H34 | C22 | C23 | C24 | 83.5° | 60.0° |
| H34 | C22 | C23 | H35 | 36.8° | 60.1° |
| H34 | C22 | C23 | H36 | 156.2° | 180.0° |
| C24 | C23 | H35 | H36 | 119.1° | 120.0° |
| C23 | C24 | H37 | H38 | 120.0° | 120.1° |
| C23 | C24 | H37 | H39 | 120.0° | 120.0° |
| C23 | C24 | H38 | H39 | 120.0° | 119.9° |
| H35 | C23 | C24 | H37 | 59.7° | 180.0° |
| H35 | C23 | C24 | H38 | 179.8° | 60.0° |
| H35 | C23 | C24 | H39 | 60.3° | 59.9° |
| H36 | C23 | C24 | H37 | 59.7° | 60.0° |
| H36 | C23 | C24 | H38 | 60.3° | 179.9° |
| H36 | C23 | C24 | H39 | 179.7° | 60.0° |
| H37 | C24 | H38 | H39 | 120.0° | 120.0° |
| C25 | N5 | H40 | C20 | 180.0° | 179.9° |
| N5 | C25 | C26 | C27 | 115.2° | 120.0° |
| N5 | C25 | C26 | H41 | 124.5° | 119.9° |
| N5 | C25 | C27 | H41 | 121.0° | 120.0° |
| N5 | C25 | C26 | O10 | 22.7° | 21.7° |
| N5 | C25 | C27 | C28 | 75.3° | 52.4° |
| N5 | C25 | C27 | H42 | 45.1° | 172.4° |
| N5 | C25 | C27 | H43 | 164.2° | 67.5° |
| N5 | C25 | C26 | N6 | 158.7° | 158.3° |
| H40 | N5 | C25 | C26 | 79.1° | 25.9° |
| H40 | N5 | C25 | C27 | 36.3° | 94.2° |
| H40 | N5 | C25 | H41 | 156.7° | 145.8° |
| C26 | C25 | C27 | H41 | 120.5° | 120.0° |
| C25 | C26 | O10 | N6 | 178.5° | 180.0° |
| C26 | C25 | C27 | C28 | 166.3° | 67.6° |
| C26 | C25 | C27 | H42 | 73.3° | 52.4° |
| C26 | C25 | C27 | H43 | 45.8° | 172.5° |
| C25 | C26 | N6 | C31 | 178.5° | 175.6° |
| C25 | C26 | N6 | C35 | 0.8° | 4.0° |
| C26 | C25 | N5 | C20 | 100.9° | 154.2° |
| C27 | C25 | C26 | O10 | 92.5° | 98.3° |
| C25 | C27 | C28 | H42 | 120.5° | 120.0° |
| C25 | C27 | C28 | H43 | 120.4° | 119.9° |
| C25 | C27 | H42 | H43 | 118.7° | 120.0° |
| C25 | C27 | C28 | C29 | 176.6° | 82.1° |
| C25 | C27 | C28 | C30 | 53.7° | 158.0° |
| C25 | C27 | C28 | H44 | 65.4° | 38.0° |
| C27 | C25 | N5 | C20 | 143.7° | 85.7° |
| C27 | C25 | C26 | N6 | 86.0° | 81.7° |
| H41 | C25 | C26 | O10 | 147.2° | 141.7° |
| H41 | C25 | C27 | C28 | 45.7° | 172.4° |
| H41 | C25 | C27 | H42 | 166.2° | 67.6° |
| H41 | C25 | C27 | H43 | 74.7° | 52.5° |
| H41 | C25 | N5 | C20 | 23.3° | 34.3° |
| H41 | C25 | C26 | N6 | 34.2° | 38.4° |
| O10 | C26 | N6 | C31 | 0.1° | 4.4° |
| O10 | C26 | N6 | C35 | 179.4° | 176.0° |
| C28 | C27 | H42 | H43 | 118.7° | 120.0° |
| C27 | C28 | C29 | C30 | 123.7° | 120.0° |
| C27 | C28 | C29 | H44 | 118.0° | 120.0° |
| C27 | C28 | C30 | H44 | 119.2° | 120.0° |
| C27 | C28 | C29 | H45 | 180.0° | 54.4° |
| C27 | C28 | C29 | H46 | 60.0° | 174.5° |
| C27 | C28 | C29 | H47 | 60.0° | 65.5° |
| C27 | C28 | C30 | H48 | 180.0° | 60.0° |
| C27 | C28 | C30 | H49 | 60.0° | 179.9° |
| C27 | C28 | C30 | H50 | 60.0° | 60.0° |
| H42 | C27 | C28 | C29 | 63.0° | 37.9° |
| H42 | C27 | C28 | C30 | 174.2° | 82.1° |
| H42 | C27 | C28 | H44 | 55.0° | 157.9° |
| H43 | C27 | C28 | C29 | 56.1° | 158.0° |
| H43 | C27 | C28 | C30 | 66.7° | 38.0° |
| H43 | C27 | C28 | H44 | 174.1° | 82.0° |
| C29 | C28 | C30 | H44 | 118.4° | 120.1° |
| C28 | C29 | H45 | H46 | 120.0° | 120.0° |
| C28 | C29 | H45 | H47 | 120.0° | 120.0° |
| C28 | C29 | H46 | H47 | 120.0° | 120.0° |
| C29 | C28 | C30 | H48 | 57.5° | 180.0° |
| C29 | C28 | C30 | H49 | 62.5° | 60.0° |
| C29 | C28 | C30 | H50 | 177.5° | 60.0° |
| C30 | C28 | C29 | H45 | 56.3° | 65.5° |
| C30 | C28 | C29 | H46 | 176.3° | 54.5° |
| C30 | C28 | C29 | H47 | 63.7° | 174.5° |
| C28 | C30 | H48 | H49 | 120.0° | 120.0° |
| C28 | C30 | H48 | H50 | 120.0° | 120.0° |
| C28 | C30 | H49 | H50 | 120.0° | 120.0° |
| H44 | C28 | C29 | H45 | 62.0° | 174.4° |
| H44 | C28 | C29 | H46 | 58.0° | 65.5° |
| H44 | C28 | C29 | H47 | 178.0° | 54.5° |
| H44 | C28 | C30 | H48 | 60.9° | 60.0° |
| H44 | C28 | C30 | H49 | 179.2° | 60.1° |
| H44 | C28 | C30 | H50 | 59.2° | 180.0° |
| H45 | C29 | H46 | H47 | 119.9° | 120.0° |
| H48 | C30 | H49 | H50 | 120.0° | 120.0° |
| C31 | N6 | C35 | C26 | 179.3° | 179.7° |
| N6 | C31 | C32 | C33 | 115.0° | 117.8° |
| N6 | C31 | C32 | H51 | 122.7° | 121.0° |
| N6 | C31 | C33 | H51 | 120.1° | 119.5° |
| N6 | C31 | C32 | O11 | 22.4° | 28.7° |
| N6 | C31 | C33 | C34 | 14.8° | 22.2° |
| N6 | C31 | C33 | H52 | 134.4° | 140.5° |
| N6 | C31 | C33 | H53 | 104.8° | 96.2° |
| C31 | N6 | C35 | C34 | 9.9° | 24.5° |
| C31 | N6 | C35 | H56 | 129.2° | 94.5° |
| C31 | N6 | C35 | H57 | 109.4° | 143.2° |
| N6 | C31 | C32 | N7 | 156.9° | 151.4° |
| C35 | N6 | C31 | C32 | 102.7° | 120.8° |
| C35 | N6 | C31 | C33 | 15.7° | 1.3° |
| C35 | N6 | C31 | H51 | 135.1° | 118.2° |
| N6 | C35 | C34 | C33 | 0.1° | 37.4° |
| N6 | C35 | C34 | H56 | 119.3° | 118.8° |
| N6 | C35 | C34 | H57 | 119.3° | 118.7° |
| N6 | C35 | C34 | H54 | 119.6° | 80.8° |
| N6 | C35 | C34 | H55 | 119.8° | 155.3° |
| N6 | C35 | H56 | H57 | 122.1° | 122.3° |
| C32 | C31 | C33 | H51 | 122.5° | 121.1° |
| C31 | C32 | O11 | N7 | 179.3° | 180.0° |
| C32 | C31 | C33 | C34 | 102.7° | 97.2° |
| C32 | C31 | C33 | H52 | 16.9° | 21.2° |
| C32 | C31 | C33 | H53 | 137.7° | 144.4° |
| C31 | C32 | N7 | C36 | 179.3° | 180.0° |
| C31 | C32 | N7 | H58 | 0.7° | 0.0° |
| C32 | C31 | N6 | C26 | 76.7° | 59.6° |
| C33 | C31 | C32 | O11 | 92.6° | 89.1° |
| C31 | C33 | C34 | H52 | 119.6° | 118.3° |
| C31 | C33 | C34 | H53 | 119.6° | 118.3° |
| C31 | C33 | H52 | H53 | 121.2° | 123.2° |
| C31 | C33 | C34 | C35 | 9.3° | 35.7° |
| C31 | C33 | C34 | H54 | 110.4° | 82.6° |
| C31 | C33 | C34 | H55 | 129.0° | 153.6° |
| C33 | C31 | N6 | C26 | 164.9° | 179.0° |
| C33 | C31 | C32 | N7 | 88.1° | 90.8° |
| H51 | C31 | C32 | O11 | 145.1° | 149.7° |
| H51 | C31 | C33 | C34 | 134.9° | 141.7° |
| H51 | C31 | C33 | H52 | 105.5° | 100.0° |
| H51 | C31 | C33 | H53 | 15.2° | 23.3° |
| H51 | C31 | N6 | C26 | 45.5° | 61.4° |
| H51 | C31 | C32 | N7 | 34.3° | 30.3° |
| O11 | C32 | N7 | C36 | 1.3° | 0.0° |
| O11 | C32 | N7 | H58 | 178.7° | 180.0° |
| C34 | C33 | H52 | H53 | 121.3° | 123.3° |
| C33 | C34 | C35 | H54 | 119.7° | 118.1° |
| C33 | C34 | C35 | H55 | 119.7° | 118.0° |
| C33 | C34 | H54 | H55 | 120.8° | 123.8° |
| C33 | C34 | C35 | H56 | 119.1° | 81.5° |
| C33 | C34 | C35 | H57 | 119.4° | 156.1° |
| H52 | C33 | C34 | C35 | 128.9° | 154.0° |
| H52 | C33 | C34 | H54 | 9.1° | 35.7° |
| H52 | C33 | C34 | H55 | 111.4° | 88.1° |
| H53 | C33 | C34 | C35 | 110.3° | 82.6° |
| H53 | C33 | C34 | H54 | 130.0° | 159.0° |
| H53 | C33 | C34 | H55 | 9.4° | 35.3° |
| C35 | C34 | H54 | H55 | 120.8° | 123.9° |
| C34 | C35 | H56 | H57 | 122.1° | 122.4° |
| C34 | C35 | N6 | C26 | 170.8° | 155.8° |
| H54 | C34 | C35 | H56 | 121.1° | 160.4° |
| H54 | C34 | C35 | H57 | 0.3° | 37.9° |
| H55 | C34 | C35 | H56 | 0.6° | 36.5° |
| H55 | C34 | C35 | H57 | 120.9° | 86.0° |
| H56 | C35 | N6 | C26 | 51.5° | 85.2° |
| H57 | C35 | N6 | C26 | 69.9° | 37.1° |
| C36 | N7 | H58 | C32 | 180.0° | 180.0° |
| N7 | C36 | C37 | C38 | 115.8° | 120.0° |
| N7 | C36 | C37 | H59 | 122.7° | 120.0° |
| N7 | C36 | C38 | H59 | 121.1° | 119.9° |
| N7 | C36 | C37 | O12 | 36.2° | 0.0° |
| N7 | C36 | C38 | C39 | 61.3° | 65.0° |
| N7 | C36 | C38 | H60 | 59.0° | 55.1° |
| N7 | C36 | C38 | H61 | 178.4° | 175.0° |
| N7 | C36 | C37 | N9 | 144.0° | 180.0° |
| H58 | N7 | C36 | C37 | 111.7° | 95.0° |
| H58 | N7 | C36 | C38 | 5.7° | 25.1° |
| H58 | N7 | C36 | H59 | 126.1° | 145.0° |
| C37 | C36 | C38 | H59 | 121.6° | 120.1° |
| C36 | C37 | O12 | N9 | 179.9° | 179.9° |
| C37 | C36 | C38 | C39 | 178.5° | 175.0° |
| C37 | C36 | C38 | H60 | 58.2° | 64.9° |
| C37 | C36 | C38 | H61 | 61.2° | 55.0° |
| C36 | C37 | N9 | C47 | 179.5° | 180.0° |
| C36 | C37 | N9 | C51 | 0.5° | 0.3° |
| C37 | C36 | N7 | C32 | 68.4° | 85.0° |
| C38 | C36 | C37 | O12 | 79.7° | 119.9° |
| C36 | C38 | C39 | H60 | 120.3° | 120.1° |
| C36 | C38 | C39 | H61 | 120.3° | 119.9° |
| C36 | C38 | H60 | H61 | 119.1° | 119.9° |
| C36 | C38 | C39 | C40 | 110.4° | 94.9° |
| C36 | C38 | C39 | C41 | 69.2° | 84.8° |
| C38 | C36 | N7 | C32 | 174.3° | 155.0° |
| C38 | C36 | C37 | N9 | 100.2° | 60.0° |
| H59 | C36 | C37 | O12 | 158.9° | 120.1° |
| H59 | C36 | C38 | C39 | 59.8° | 54.9° |
| H59 | C36 | C38 | H60 | 179.9° | 175.0° |
| H59 | C36 | C38 | H61 | 60.5° | 65.1° |
| H59 | C36 | N7 | C32 | 53.9° | 35.1° |
| H59 | C36 | C37 | N9 | 21.3° | 60.0° |
| O12 | C37 | N9 | C47 | 0.6° | 0.1° |
| O12 | C37 | N9 | C51 | 179.6° | 179.7° |
| C39 | C38 | H60 | H61 | 119.2° | 120.0° |
| C38 | C39 | C40 | C41 | 179.6° | 179.7° |
| C38 | C39 | C40 | N8 | 179.7° | 180.0° |
| C38 | C39 | C40 | H62 | 0.3° | 0.1° |
| C38 | C39 | C41 | C42 | 179.7° | 180.0° |
| C38 | C39 | C41 | C43 | 0.4° | 0.0° |
| H60 | C38 | C39 | C40 | 9.9° | 145.0° |
| H60 | C38 | C39 | C41 | 170.5° | 35.3° |
| H61 | C38 | C39 | C40 | 129.4° | 25.0° |
| H61 | C38 | C39 | C41 | 51.1° | 155.3° |
| C39 | C40 | N8 | H62 | 180.0° | 180.0° |
| C40 | C39 | C41 | C42 | 0.1° | 0.3° |
| C40 | C39 | C41 | C43 | 179.2° | 179.7° |
| C39 | C40 | N8 | C42 | 0.1° | 0.2° |
| C39 | C40 | N8 | H63 | 179.9° | 180.0° |
| C41 | C39 | C40 | N8 | 0.1° | 0.3° |
| C41 | C39 | C40 | H62 | 179.9° | 179.8° |
| C39 | C41 | C42 | C43 | 179.4° | 180.0° |
| C39 | C41 | C42 | N8 | 0.0° | 0.2° |
| C39 | C41 | C42 | C44 | 179.9° | 180.0° |
| C39 | C41 | C43 | C45 | 179.9° | 180.0° |
| C39 | C41 | C43 | H64 | 0.1° | 0.0° |
| C40 | N8 | C42 | C41 | 0.0° | 0.0° |
| C40 | N8 | C42 | H63 | 180.0° | 179.9° |
| C40 | N8 | C42 | C44 | 179.9° | 179.8° |
| H62 | C40 | N8 | C42 | 179.9° | 179.9° |
| H62 | C40 | N8 | H63 | 0.1° | 0.0° |
| C41 | C42 | N8 | C44 | 179.9° | 179.8° |
| C41 | C42 | N8 | H63 | 180.0° | 179.9° |
| C42 | C41 | C43 | C45 | 0.7° | 0.1° |
| C42 | C41 | C43 | H64 | 179.4° | 180.0° |
| C41 | C42 | C44 | C46 | 0.3° | 0.0° |
| C41 | C42 | C44 | H65 | 179.6° | 180.0° |
| C43 | C41 | C42 | N8 | 179.4° | 179.8° |
| C43 | C41 | C42 | C44 | 0.5° | 0.0° |
| C41 | C43 | C45 | H64 | 180.0° | 179.9° |
| C41 | C43 | C45 | C46 | 0.7° | 0.1° |
| C41 | C43 | C45 | H66 | 179.3° | 180.0° |
| N8 | C42 | C44 | C46 | 179.6° | 179.8° |
| N8 | C42 | C44 | H65 | 0.5° | 0.3° |
| H63 | N8 | C42 | C44 | 0.1° | 0.1° |
| C42 | C44 | C46 | H65 | 180.0° | 180.0° |
| C42 | C44 | C46 | C45 | 0.4° | 0.1° |
| C42 | C44 | C46 | H67 | 179.6° | 180.0° |
| C43 | C45 | C46 | C44 | 0.6° | 0.1° |
| C43 | C45 | C46 | H66 | 180.0° | 179.9° |
| C43 | C45 | C46 | H67 | 179.4° | 180.0° |
| H64 | C43 | C45 | C46 | 179.3° | 179.9° |
| H64 | C43 | C45 | H66 | 0.7° | 0.1° |
| C44 | C46 | C45 | H67 | 180.0° | 179.9° |
| C44 | C46 | C45 | H66 | 179.4° | 180.0° |
| H65 | C44 | C46 | C45 | 179.6° | 179.9° |
| H65 | C44 | C46 | H67 | 0.4° | 0.0° |
| H66 | C45 | C46 | H67 | 0.6° | 0.1° |
| C47 | N9 | C51 | C37 | 179.1° | 179.7° |
| N9 | C47 | C48 | C49 | 114.5° | 117.8° |
| N9 | C47 | C48 | H68 | 124.4° | 121.1° |
| N9 | C47 | C49 | H68 | 119.7° | 119.5° |
| N9 | C47 | C48 | O13 | 18.8° | 0.0° |
| N9 | C47 | C48 | O14 | 161.9° | 180.0° |
| N9 | C47 | C49 | C50 | 19.7° | 22.2° |
| N9 | C47 | C49 | H69 | 139.1° | 96.1° |
| N9 | C47 | C49 | H70 | 99.7° | 140.6° |
| C47 | N9 | C51 | C50 | 10.4° | 23.8° |
| C47 | N9 | C51 | H73 | 108.7° | 142.8° |
| C47 | N9 | C51 | H74 | 129.4° | 95.0° |
| C51 | N9 | C47 | C48 | 111.0° | 118.6° |
| C51 | N9 | C47 | C49 | 5.8° | 0.8° |
| C51 | N9 | C47 | H68 | 125.0° | 120.4° |
| N9 | C51 | C50 | C49 | 22.5° | 36.7° |
| N9 | C51 | C50 | H73 | 119.1° | 118.9° |
| N9 | C51 | C50 | H74 | 119.1° | 118.8° |
| N9 | C51 | C50 | H71 | 97.0° | 154.9° |
| N9 | C51 | C50 | H72 | 141.9° | 81.4° |
| N9 | C51 | H73 | H74 | 122.8° | 122.3° |
| C48 | C47 | C49 | H68 | 121.3° | 121.1° |
| C47 | C48 | O13 | O14 | 179.2° | 180.0° |
| C48 | C47 | C49 | C50 | 99.3° | 141.6° |
| C48 | C47 | C49 | H69 | 20.1° | 23.2° |
| C48 | C47 | C49 | H70 | 141.3° | 100.0° |
| C47 | C48 | O14 | H75 | 179.2° | 180.0° |
| C48 | C47 | N9 | C37 | 69.9° | 61.7° |
| C49 | C47 | C48 | O13 | 95.8° | 117.8° |
| C49 | C47 | C48 | O14 | 83.5° | 62.2° |
| C47 | C49 | C50 | H69 | 119.4° | 118.4° |
| C47 | C49 | C50 | H70 | 119.4° | 118.3° |
| C47 | C49 | H69 | H70 | 121.8° | 123.2° |
| C47 | C49 | C50 | C51 | 26.5° | 35.4° |
| C47 | C49 | C50 | H71 | 93.0° | 153.6° |
| C47 | C49 | C50 | H72 | 146.0° | 82.6° |
| C49 | C47 | N9 | C37 | 173.3° | 178.9° |
| H68 | C47 | C48 | O13 | 143.2° | 121.0° |
| H68 | C47 | C48 | O14 | 37.5° | 59.0° |
| H68 | C47 | C49 | C50 | 139.5° | 97.3° |
| H68 | C47 | C49 | H69 | 101.2° | 144.3° |
| H68 | C47 | C49 | H70 | 20.1° | 21.1° |
| H68 | C47 | N9 | C37 | 54.2° | 59.3° |
| O13 | C48 | O14 | H75 | 0.0° | 0.0° |
| C50 | C49 | H69 | H70 | 121.8° | 123.2° |
| C49 | C50 | C51 | H71 | 119.5° | 118.2° |
| C49 | C50 | C51 | H72 | 119.5° | 118.1° |
| C49 | C50 | H71 | H72 | 121.5° | 124.0° |
| C49 | C50 | C51 | H73 | 96.6° | 155.7° |
| C49 | C50 | C51 | H74 | 141.5° | 82.1° |
| H69 | C49 | C50 | C51 | 145.9° | 83.1° |
| H69 | C49 | C50 | H71 | 26.4° | 35.2° |
| H69 | C49 | C50 | H72 | 94.6° | 159.0° |
| H70 | C49 | C50 | C51 | 92.9° | 153.7° |
| H70 | C49 | C50 | H71 | 147.6° | 88.1° |
| H70 | C49 | C50 | H72 | 26.6° | 35.8° |
| C51 | C50 | H71 | H72 | 121.5° | 123.7° |
| C50 | C51 | H73 | H74 | 122.7° | 122.2° |
| C50 | C51 | N9 | C37 | 170.5° | 155.9° |
| H71 | C50 | C51 | H73 | 143.9° | 86.2° |
| H71 | C50 | C51 | H74 | 22.0° | 36.1° |
| H72 | C50 | C51 | H73 | 22.9° | 37.6° |
| H72 | C50 | C51 | H74 | 99.0° | 159.8° |
| H73 | C51 | N9 | C37 | 70.4° | 36.9° |
| H74 | C51 | N9 | C37 | 51.5° | 85.3° |
