PRD_000813
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.51Å | 1.54Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.24Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | doub | 1.21Å | 1.24Å | |
| N4 | C10 | sing | 1.47Å | 1.49Å | |
| N4 | C11 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C18 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O6 | sing | 1.36Å | 1.23Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| O6 | H22 | sing | 0.97Å | 0.95Å | |
| N5 | C19 | sing | 1.48Å | 1.47Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | O7 | doub | 1.21Å | 1.23Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| N6 | C22 | sing | 1.48Å | 1.47Å | |
| N6 | H28 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | O8 | doub | 1.21Å | 1.25Å | |
| C23 | O10 | sing | 1.34Å | 1.25Å | |
| C24 | C25 | sing | 1.50Å | 1.54Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | O9 | sing | 1.36Å | 1.36Å | |
| O9 | H35 | sing | 0.97Å | 0.95Å | |
| O10 | H36 | sing | 0.97Å | 0.95Å | |
| C31 | O11 | doub | 1.21Å | 1.24Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 84.71Å | |
| C33 | C34 | sing | 1.53Å | 0.00Å | |
| C34 | C35 | sing | 1.53Å | 0.00Å | |
| C35 | C36 | sing | 1.53Å | 0.00Å | |
| C36 | C37 | sing | 1.53Å | 0.00Å | |
| C37 | C38 | sing | 1.53Å | 0.00Å | |
| C38 | C39 | sing | 1.51Å | 0.00Å | |
| C39 | C40 | doub | 1.31Å | 0.00Å | |
| C40 | C41 | sing | 1.51Å | 0.00Å | |
| C41 | C42 | sing | 1.53Å | 0.00Å | |
| C42 | C43 | sing | 1.53Å | 0.00Å | |
| C43 | C44 | sing | 1.53Å | 0.00Å | |
| C44 | C45 | sing | 1.53Å | 0.00Å | |
| C44 | C46 | sing | 1.53Å | 0.00Å | |
| C46 | C47 | sing | 1.53Å | 0.00Å | |
| C33 | H39 | sing | 1.09Å | 0.00Å | |
| C33 | H40 | sing | 1.09Å | 0.00Å | |
| C34 | H41 | sing | 1.09Å | 0.00Å | |
| C34 | H42 | sing | 1.09Å | 0.00Å | |
| C35 | H43 | sing | 1.09Å | 0.00Å | |
| C35 | H44 | sing | 1.09Å | 0.00Å | |
| C36 | H45 | sing | 1.09Å | 0.00Å | |
| C36 | H46 | sing | 1.09Å | 0.00Å | |
| C37 | H47 | sing | 1.09Å | 0.00Å | |
| C37 | H48 | sing | 1.09Å | 0.00Å | |
| C38 | H49 | sing | 1.09Å | 0.00Å | |
| C38 | H50 | sing | 1.09Å | 0.00Å | |
| C39 | H51 | sing | 1.08Å | 0.00Å | |
| C40 | H52 | sing | 1.08Å | 0.00Å | |
| C41 | H53 | sing | 1.09Å | 0.00Å | |
| C41 | H54 | sing | 1.09Å | 0.00Å | |
| C42 | H55 | sing | 1.09Å | 0.00Å | |
| C42 | H56 | sing | 1.09Å | 0.00Å | |
| C43 | H57 | sing | 1.09Å | 0.00Å | |
| C43 | H58 | sing | 1.09Å | 0.00Å | |
| C44 | H59 | sing | 1.09Å | 0.00Å | |
| C45 | H60 | sing | 1.09Å | 0.00Å | |
| C45 | H61 | sing | 1.09Å | 0.00Å | |
| C45 | H62 | sing | 1.09Å | 0.00Å | |
| C46 | H63 | sing | 1.09Å | 0.00Å | |
| C46 | H64 | sing | 1.09Å | 0.00Å | |
| C47 | H65 | sing | 1.09Å | 0.00Å | |
| C47 | H66 | sing | 1.09Å | 0.00Å | |
| C47 | H67 | sing | 1.09Å | 0.00Å | |
| C48 | C49 | sing | 1.53Å | 1.53Å | |
| C48 | O12 | sing | 1.43Å | 1.43Å | |
| C48 | O16 | sing | 1.43Å | 1.43Å | |
| C48 | H68 | sing | 1.09Å | 1.10Å | |
| C49 | C50 | sing | 1.53Å | 1.53Å | |
| C49 | O13 | sing | 1.43Å | 1.43Å | |
| C49 | H69 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C50 | O14 | sing | 1.43Å | 1.43Å | |
| C50 | H70 | sing | 1.09Å | 1.10Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | O15 | sing | 1.43Å | 1.43Å | |
| C51 | H71 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C52 | O16 | sing | 1.43Å | 1.44Å | |
| C52 | H72 | sing | 1.09Å | 1.10Å | |
| C53 | H73 | sing | 1.09Å | 1.10Å | |
| C53 | H74 | sing | 1.09Å | 1.10Å | |
| C53 | H75 | sing | 1.09Å | 1.10Å | |
| O13 | H76 | sing | 0.97Å | 0.95Å | |
| O14 | H77 | sing | 0.97Å | 0.95Å | |
| O15 | H78 | sing | 0.97Å | 0.95Å | |
| N1 | C31 | sing | 1.35Å | 1.35Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N3 | sing | 1.35Å | 1.48Å | |
| C9 | N4 | sing | 1.35Å | 1.34Å | |
| C15 | C28 | sing | 1.48Å | 1.40Å | |
| C17 | O12 | sing | 1.36Å | 1.37Å | |
| C18 | N5 | sing | 1.37Å | 1.34Å | |
| C20 | N6 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 123.5° | 120.0° |
| N1 | C1 | C2 | 107.0° | 109.5° |
| N1 | C1 | C3 | 112.8° | 109.5° |
| N1 | C1 | H1 | 110.5° | 109.5° |
| C1 | N1 | C31 | 119.3° | 120.0° |
| N1 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | H5 | 109.4° | 109.4° |
| N1 | C4 | H6 | 109.4° | 109.5° |
| C4 | N1 | C31 | 117.2° | 120.0° |
| C2 | C1 | C3 | 106.7° | 109.5° |
| C2 | C1 | H1 | 110.0° | 109.4° |
| C1 | C2 | O1 | 120.5° | 119.9° |
| C1 | C2 | N2 | 115.0° | 120.0° |
| C3 | C1 | H1 | 109.7° | 109.5° |
| C1 | C3 | O2 | 110.2° | 109.4° |
| C1 | C3 | H2 | 109.3° | 109.5° |
| C1 | C3 | H3 | 109.3° | 109.5° |
| O1 | C2 | N2 | 124.4° | 120.1° |
| O2 | C3 | H2 | 109.3° | 109.4° |
| O2 | C3 | H3 | 109.3° | 109.5° |
| C3 | O2 | H7 | 109.5° | 114.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| C5 | N2 | H8 | 119.4° | 120.0° |
| N2 | C5 | C6 | 109.0° | 109.5° |
| N2 | C5 | C7 | 104.4° | 109.5° |
| N2 | C5 | H9 | 110.7° | 109.5° |
| C5 | N2 | C2 | 121.2° | 120.0° |
| H8 | N2 | C2 | 119.4° | 120.0° |
| C6 | C5 | C7 | 113.3° | 109.5° |
| C6 | C5 | H9 | 109.8° | 109.4° |
| C5 | C6 | H10 | 109.5° | 109.4° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C7 | C5 | H9 | 109.6° | 109.5° |
| C5 | C7 | O3 | 121.7° | 120.0° |
| C5 | C7 | N3 | 116.9° | 120.0° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H10 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| O3 | C7 | N3 | 121.4° | 120.0° |
| C8 | N3 | H13 | 117.5° | 120.0° |
| N3 | C8 | C9 | 110.4° | 109.5° |
| N3 | C8 | H14 | 109.3° | 109.5° |
| N3 | C8 | H15 | 109.2° | 109.5° |
| C8 | N3 | C7 | 124.9° | 120.0° |
| H13 | N3 | C7 | 117.6° | 120.0° |
| C9 | C8 | H14 | 109.2° | 109.4° |
| C9 | C8 | H15 | 109.2° | 109.5° |
| C8 | C9 | O4 | 121.4° | 120.0° |
| C8 | C9 | N4 | 114.4° | 120.0° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| O4 | C9 | N4 | 124.2° | 120.0° |
| C10 | N4 | C11 | 123.7° | 120.0° |
| N4 | C10 | H16 | 109.5° | 109.5° |
| N4 | C10 | H17 | 109.5° | 109.5° |
| N4 | C10 | H18 | 109.4° | 109.5° |
| C10 | N4 | C9 | 116.7° | 120.0° |
| N4 | C11 | C12 | 110.0° | 110.0° |
| N4 | C11 | C18 | 111.8° | 109.2° |
| N4 | C11 | H19 | 109.5° | 110.0° |
| C11 | N4 | C9 | 119.6° | 120.0° |
| C12 | C11 | C18 | 108.2° | 108.3° |
| C11 | C12 | C13 | 119.1° | 118.7° |
| C11 | C12 | C14 | 120.8° | 121.4° |
| C12 | C11 | H19 | 108.6° | 109.8° |
| C11 | C18 | O5 | 121.7° | 120.3° |
| C18 | C11 | H19 | 108.6° | 109.5° |
| C11 | C18 | N5 | 113.2° | 118.3° |
| C13 | C12 | C14 | 120.1° | 119.9° |
| C12 | C13 | C15 | 120.7° | 121.0° |
| C12 | C13 | H20 | 119.6° | 119.6° |
| C12 | C14 | C16 | 119.4° | 119.8° |
| C12 | C14 | H21 | 120.3° | 120.7° |
| C13 | C15 | C17 | 119.3° | 118.9° |
| C15 | C13 | H20 | 119.6° | 119.3° |
| C13 | C15 | C28 | 116.3° | 116.8° |
| C14 | C16 | C17 | 120.9° | 120.5° |
| C14 | C16 | O6 | 119.8° | 119.8° |
| C16 | C14 | H21 | 120.3° | 119.5° |
| C15 | C17 | C16 | 119.5° | 119.7° |
| C17 | C15 | C28 | 124.4° | 124.3° |
| C15 | C17 | O12 | 122.1° | 121.9° |
| C17 | C16 | O6 | 119.3° | 119.6° |
| C16 | C17 | O12 | 118.3° | 118.3° |
| C16 | O6 | H22 | 109.5° | 113.9° |
| O5 | C18 | N5 | 125.0° | 121.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C19 | N5 | H23 | 118.2° | 122.5° |
| N5 | C19 | C20 | 103.8° | 108.2° |
| N5 | C19 | C21 | 111.8° | 109.7° |
| N5 | C19 | H24 | 110.6° | 110.2° |
| C19 | N5 | C18 | 123.6° | 114.8° |
| H23 | N5 | C18 | 118.2° | 122.7° |
| C20 | C19 | C21 | 110.6° | 109.5° |
| C20 | C19 | H24 | 110.0° | 109.5° |
| C19 | C20 | O7 | 119.2° | 119.5° |
| C19 | C20 | N6 | 116.8° | 119.9° |
| C21 | C19 | H24 | 109.8° | 109.7° |
| C19 | C21 | H25 | 109.5° | 109.4° |
| C19 | C21 | H26 | 109.5° | 109.5° |
| C19 | C21 | H27 | 109.5° | 109.5° |
| O7 | C20 | N6 | 123.7° | 120.6° |
| H25 | C21 | H26 | 109.5° | 109.4° |
| H25 | C21 | H27 | 109.4° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| C22 | N6 | H28 | 119.9° | 121.8° |
| N6 | C22 | C23 | 108.2° | 109.7° |
| N6 | C22 | C24 | 110.0° | 108.7° |
| N6 | C22 | H29 | 110.1° | 109.8° |
| C22 | N6 | C20 | 120.2° | 116.4° |
| H28 | N6 | C20 | 119.9° | 121.8° |
| C23 | C22 | C24 | 109.8° | 109.4° |
| C23 | C22 | H29 | 109.4° | 109.6° |
| C22 | C23 | O8 | 116.4° | 120.0° |
| C22 | C23 | O10 | 118.1° | 120.0° |
| C24 | C22 | H29 | 109.3° | 109.6° |
| C22 | C24 | C25 | 112.9° | 110.3° |
| C22 | C24 | H30 | 108.6° | 109.3° |
| C22 | C24 | H31 | 108.6° | 109.1° |
| O8 | C23 | O10 | 125.5° | 120.0° |
| C23 | O10 | H36 | 109.5° | 117.0° |
| C25 | C24 | H30 | 108.6° | 109.4° |
| C25 | C24 | H31 | 108.6° | 109.3° |
| C24 | C25 | C26 | 120.8° | 120.2° |
| C24 | C25 | C27 | 120.4° | 120.0° |
| H30 | C24 | H31 | 109.4° | 109.4° |
| C26 | C25 | C27 | 118.8° | 119.8° |
| C25 | C26 | C28 | 121.9° | 120.8° |
| C25 | C26 | H32 | 119.1° | 119.8° |
| C25 | C27 | C29 | 120.3° | 120.2° |
| C25 | C27 | H33 | 119.8° | 119.9° |
| C28 | C26 | H32 | 119.1° | 119.4° |
| C26 | C28 | C30 | 118.9° | 118.9° |
| C26 | C28 | C15 | 117.5° | 117.4° |
| C29 | C27 | H33 | 119.8° | 119.9° |
| C27 | C29 | C30 | 120.0° | 120.3° |
| C27 | C29 | H34 | 120.0° | 120.1° |
| C28 | C30 | C29 | 120.1° | 119.9° |
| C28 | C30 | O9 | 121.0° | 121.8° |
| C30 | C28 | C15 | 123.5° | 123.7° |
| C30 | C29 | H34 | 120.0° | 119.6° |
| C29 | C30 | O9 | 118.9° | 118.3° |
| C30 | O9 | H35 | 109.5° | 114.0° |
| O11 | C31 | C32 | 118.9° | 120.0° |
| O11 | C31 | N1 | 124.2° | 120.0° |
| C31 | C32 | H37 | 124.4° | 109.5° |
| C31 | C32 | H38 | 124.5° | 109.5° |
| C31 | C32 | C33 | 23.5° | 109.4° |
| C32 | C31 | N1 | 116.9° | 120.0° |
| H37 | C32 | H38 | 109.5° | 109.5° |
| H37 | C32 | C33 | 124.4° | 109.5° |
| H38 | C32 | C33 | 124.5° | 109.5° |
| C32 | C33 | C34 | 90.0° | 109.4° |
| C32 | C33 | H39 | 90.0° | 109.5° |
| C32 | C33 | H40 | 90.0° | 109.5° |
| C33 | C34 | C35 | 90.0° | 109.5° |
| C34 | C33 | H39 | 90.0° | 109.5° |
| C34 | C33 | H40 | 90.0° | 109.5° |
| C33 | C34 | H41 | 90.0° | 109.5° |
| C33 | C34 | H42 | 90.0° | 109.5° |
| C34 | C35 | C36 | 90.0° | 109.5° |
| C35 | C34 | H41 | 90.0° | 109.5° |
| C35 | C34 | H42 | 90.0° | 109.5° |
| C34 | C35 | H43 | 90.0° | 109.4° |
| C34 | C35 | H44 | 90.0° | 109.5° |
| C35 | C36 | C37 | 90.0° | 109.5° |
| C36 | C35 | H43 | 90.0° | 109.5° |
| C36 | C35 | H44 | 90.0° | 109.5° |
| C35 | C36 | H45 | 90.0° | 109.5° |
| C35 | C36 | H46 | 90.0° | 109.5° |
| C36 | C37 | C38 | 90.0° | 109.5° |
| C37 | C36 | H45 | 90.0° | 109.4° |
| C37 | C36 | H46 | 90.0° | 109.5° |
| C36 | C37 | H47 | 90.0° | 109.4° |
| C36 | C37 | H48 | 90.0° | 109.5° |
| C37 | C38 | C39 | 90.0° | 109.5° |
| C38 | C37 | H47 | 90.0° | 109.5° |
| C38 | C37 | H48 | 90.0° | 109.5° |
| C37 | C38 | H49 | 90.0° | 109.5° |
| C37 | C38 | H50 | 90.0° | 109.5° |
| C38 | C39 | C40 | 90.0° | 120.0° |
| C39 | C38 | H49 | 90.0° | 109.5° |
| C39 | C38 | H50 | 90.0° | 109.5° |
| C38 | C39 | H51 | 90.0° | 120.0° |
| C39 | C40 | C41 | 90.0° | 120.0° |
| C40 | C39 | H51 | 90.0° | 120.0° |
| C39 | C40 | H52 | 90.0° | 120.0° |
| C40 | C41 | C42 | 90.0° | 109.5° |
| C41 | C40 | H52 | 90.0° | 120.0° |
| C40 | C41 | H53 | 90.0° | 109.5° |
| C40 | C41 | H54 | 90.0° | 109.5° |
| C41 | C42 | C43 | 90.0° | 109.5° |
| C42 | C41 | H53 | 90.0° | 109.5° |
| C42 | C41 | H54 | 90.0° | 109.4° |
| C41 | C42 | H55 | 90.0° | 109.5° |
| C41 | C42 | H56 | 90.0° | 109.5° |
| C42 | C43 | C44 | 90.0° | 109.5° |
| C43 | C42 | H55 | 90.0° | 109.5° |
| C43 | C42 | H56 | 90.0° | 109.5° |
| C42 | C43 | H57 | 90.0° | 109.5° |
| C42 | C43 | H58 | 90.0° | 109.5° |
| C43 | C44 | C45 | 90.0° | 109.4° |
| C43 | C44 | C46 | 90.0° | 109.5° |
| C44 | C43 | H57 | 90.0° | 109.5° |
| C44 | C43 | H58 | 90.0° | 109.5° |
| C43 | C44 | H59 | 90.0° | 109.5° |
| C45 | C44 | C46 | 90.0° | 109.4° |
| C45 | C44 | H59 | 90.0° | 109.5° |
| C44 | C45 | H60 | 90.0° | 109.5° |
| C44 | C45 | H61 | 90.0° | 109.5° |
| C44 | C45 | H62 | 90.0° | 109.5° |
| C44 | C46 | C47 | 90.0° | 109.5° |
| C46 | C44 | H59 | 90.0° | 109.5° |
| C44 | C46 | H63 | 90.0° | 109.5° |
| C44 | C46 | H64 | 90.0° | 109.5° |
| C47 | C46 | H63 | 90.0° | 109.5° |
| C47 | C46 | H64 | 90.0° | 109.4° |
| C46 | C47 | H65 | 90.0° | 109.5° |
| C46 | C47 | H66 | 90.0° | 109.5° |
| C46 | C47 | H67 | 90.0° | 109.4° |
| H39 | C33 | H40 | 90.0° | 109.5° |
| H41 | C34 | H42 | 90.0° | 109.4° |
| H43 | C35 | H44 | 90.0° | 109.4° |
| H45 | C36 | H46 | 90.0° | 109.4° |
| H47 | C37 | H48 | 90.0° | 109.4° |
| H49 | C38 | H50 | 90.0° | 109.4° |
| H53 | C41 | H54 | 90.0° | 109.5° |
| H55 | C42 | H56 | 90.0° | 109.4° |
| H57 | C43 | H58 | 90.0° | 109.4° |
| H60 | C45 | H61 | 90.0° | 109.5° |
| H60 | C45 | H62 | 90.0° | 109.4° |
| H61 | C45 | H62 | 90.0° | 109.4° |
| H63 | C46 | H64 | 90.0° | 109.5° |
| H65 | C47 | H66 | 90.0° | 109.5° |
| H65 | C47 | H67 | 90.0° | 109.4° |
| H66 | C47 | H67 | 90.0° | 109.5° |
| C49 | C48 | O12 | 116.3° | 109.5° |
| C49 | C48 | O16 | 111.0° | 109.5° |
| C49 | C48 | H68 | 107.2° | 109.4° |
| C48 | C49 | C50 | 109.8° | 109.1° |
| C48 | C49 | O13 | 109.3° | 109.5° |
| C48 | C49 | H69 | 109.0° | 109.6° |
| O12 | C48 | O16 | 105.2° | 109.5° |
| O12 | C48 | H68 | 108.4° | 109.5° |
| C48 | O12 | C17 | 118.1° | 117.0° |
| O16 | C48 | H68 | 108.4° | 109.5° |
| C48 | O16 | C52 | 112.0° | 114.1° |
| C50 | C49 | O13 | 109.4° | 109.5° |
| C50 | C49 | H69 | 109.0° | 109.5° |
| C49 | C50 | C51 | 111.7° | 109.1° |
| C49 | C50 | O14 | 109.5° | 109.5° |
| C49 | C50 | H70 | 108.6° | 109.6° |
| O13 | C49 | H69 | 110.4° | 109.6° |
| C49 | O13 | H76 | 109.5° | 113.9° |
| C51 | C50 | O14 | 108.5° | 109.5° |
| C51 | C50 | H70 | 108.6° | 109.5° |
| C50 | C51 | C52 | 111.1° | 109.2° |
| C50 | C51 | O15 | 108.8° | 109.6° |
| C50 | C51 | H71 | 108.7° | 109.5° |
| O14 | C50 | H70 | 110.0° | 109.6° |
| C50 | O14 | H77 | 109.5° | 114.0° |
| C52 | C51 | O15 | 109.5° | 109.5° |
| C52 | C51 | H71 | 108.7° | 109.5° |
| C51 | C52 | C53 | 110.0° | 109.5° |
| C51 | C52 | O16 | 109.5° | 109.4° |
| C51 | C52 | H72 | 108.7° | 109.5° |
| O15 | C51 | H71 | 110.1° | 109.6° |
| C51 | O15 | H78 | 109.5° | 114.1° |
| C53 | C52 | O16 | 109.9° | 109.5° |
| C53 | C52 | H72 | 108.7° | 109.5° |
| C52 | C53 | H73 | 109.5° | 109.4° |
| C52 | C53 | H74 | 109.5° | 109.4° |
| C52 | C53 | H75 | 109.5° | 109.4° |
| O16 | C52 | H72 | 110.0° | 109.4° |
| H73 | C53 | H74 | 109.5° | 109.5° |
| H73 | C53 | H75 | 109.5° | 109.6° |
| H74 | C53 | H75 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C4 | C31 | 178.4° | 179.7° |
| N1 | C1 | C2 | C3 | 121.1° | 120.0° |
| N1 | C1 | C2 | H1 | 120.0° | 120.0° |
| N1 | C1 | C3 | H1 | 123.6° | 120.0° |
| N1 | C1 | C2 | O1 | 21.0° | 0.0° |
| N1 | C1 | C3 | O2 | 81.6° | 58.1° |
| N1 | C1 | C3 | H2 | 158.3° | 61.8° |
| N1 | C1 | C3 | H3 | 38.5° | 178.1° |
| C1 | N1 | C4 | H4 | 180.0° | 95.3° |
| C1 | N1 | C4 | H5 | 60.0° | 144.7° |
| C1 | N1 | C4 | H6 | 60.0° | 24.7° |
| C1 | N1 | C31 | O11 | 1.3° | 0.0° |
| C1 | N1 | C31 | C32 | 179.5° | 180.0° |
| N1 | C1 | C2 | N2 | 160.7° | 180.0° |
| C4 | N1 | C1 | C2 | 100.3° | 54.0° |
| C4 | N1 | C1 | C3 | 16.8° | 66.0° |
| C4 | N1 | C1 | H1 | 140.0° | 173.9° |
| N1 | C4 | H4 | H5 | 120.0° | 120.0° |
| N1 | C4 | H4 | H6 | 120.0° | 120.0° |
| N1 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | N1 | C31 | O11 | 179.8° | 179.7° |
| C4 | N1 | C31 | C32 | 1.0° | 0.3° |
| C2 | C1 | C3 | H1 | 119.2° | 119.9° |
| C1 | C2 | O1 | N2 | 178.1° | 180.0° |
| C2 | C1 | C3 | O2 | 161.2° | 61.9° |
| C2 | C1 | C3 | H2 | 41.1° | 178.1° |
| C2 | C1 | C3 | H3 | 78.7° | 58.1° |
| C1 | C2 | N2 | C5 | 175.3° | 180.0° |
| C1 | C2 | N2 | H8 | 4.7° | 0.0° |
| C2 | C1 | N1 | C31 | 78.1° | 125.7° |
| C3 | C1 | C2 | O1 | 100.0° | 120.0° |
| C1 | C3 | O2 | H2 | 120.1° | 120.0° |
| C1 | C3 | O2 | H3 | 120.1° | 120.0° |
| C1 | C3 | H2 | H3 | 119.7° | 120.1° |
| C1 | C3 | O2 | H7 | 180.0° | 180.0° |
| C3 | C1 | N1 | C31 | 164.8° | 114.3° |
| C3 | C1 | C2 | N2 | 78.3° | 60.0° |
| H1 | C1 | C2 | O1 | 141.1° | 120.0° |
| H1 | C1 | C3 | O2 | 42.0° | 178.1° |
| H1 | C1 | C3 | H2 | 78.1° | 58.2° |
| H1 | C1 | C3 | H3 | 162.1° | 61.8° |
| H1 | C1 | N1 | C31 | 41.6° | 5.8° |
| H1 | C1 | C2 | N2 | 40.6° | 60.0° |
| O1 | C2 | N2 | C5 | 2.9° | 0.0° |
| O1 | C2 | N2 | H8 | 177.1° | 180.0° |
| O2 | C3 | H2 | H3 | 119.6° | 120.0° |
| H2 | C3 | O2 | H7 | 59.9° | 60.0° |
| H3 | C3 | O2 | H7 | 59.9° | 60.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H4 | C4 | N1 | C31 | 1.6° | 84.4° |
| H5 | C4 | N1 | C31 | 121.5° | 35.6° |
| H6 | C4 | N1 | C31 | 118.4° | 155.6° |
| C5 | N2 | H8 | C2 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 115.8° | 120.0° |
| N2 | C5 | C6 | H9 | 121.4° | 120.0° |
| N2 | C5 | C7 | H9 | 118.6° | 120.0° |
| N2 | C5 | C6 | H10 | 180.0° | 60.0° |
| N2 | C5 | C6 | H11 | 60.0° | 59.9° |
| N2 | C5 | C6 | H12 | 60.0° | 180.0° |
| N2 | C5 | C7 | O3 | 171.7° | 0.0° |
| N2 | C5 | C7 | N3 | 9.5° | 180.0° |
| H8 | N2 | C5 | C6 | 27.8° | 95.0° |
| H8 | N2 | C5 | C7 | 93.6° | 25.0° |
| H8 | N2 | C5 | H9 | 148.6° | 145.0° |
| C6 | C5 | C7 | H9 | 123.0° | 120.0° |
| C5 | C6 | H10 | H11 | 120.0° | 119.9° |
| C5 | C6 | H10 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C6 | C5 | C7 | O3 | 69.9° | 120.0° |
| C6 | C5 | N2 | C2 | 152.2° | 85.0° |
| C6 | C5 | C7 | N3 | 108.9° | 60.0° |
| C7 | C5 | C6 | H10 | 64.2° | 60.0° |
| C7 | C5 | C6 | H11 | 55.8° | 180.0° |
| C7 | C5 | C6 | H12 | 175.8° | 60.0° |
| C5 | C7 | O3 | N3 | 178.8° | 180.0° |
| C5 | C7 | N3 | C8 | 178.1° | 180.0° |
| C5 | C7 | N3 | H13 | 1.9° | 0.0° |
| C7 | C5 | N2 | C2 | 86.4° | 155.0° |
| H9 | C5 | C6 | H10 | 58.6° | 179.9° |
| H9 | C5 | C6 | H11 | 178.6° | 60.0° |
| H9 | C5 | C6 | H12 | 61.4° | 60.0° |
| H9 | C5 | C7 | O3 | 53.1° | 120.0° |
| H9 | C5 | N2 | C2 | 31.4° | 34.9° |
| H9 | C5 | C7 | N3 | 128.1° | 60.0° |
| H10 | C6 | H11 | H12 | 120.0° | 120.0° |
| O3 | C7 | N3 | C8 | 0.7° | 0.0° |
| O3 | C7 | N3 | H13 | 179.3° | 180.0° |
| C8 | N3 | H13 | C7 | 180.0° | 179.9° |
| N3 | C8 | C9 | H14 | 120.2° | 120.0° |
| N3 | C8 | C9 | H15 | 120.1° | 120.0° |
| N3 | C8 | H14 | H15 | 119.6° | 120.0° |
| N3 | C8 | C9 | O4 | 16.9° | 0.0° |
| N3 | C8 | C9 | N4 | 163.2° | 179.9° |
| H13 | N3 | C8 | C9 | 105.2° | 0.0° |
| H13 | N3 | C8 | H14 | 134.7° | 120.0° |
| H13 | N3 | C8 | H15 | 14.9° | 120.0° |
| C9 | C8 | H14 | H15 | 119.6° | 120.0° |
| C8 | C9 | O4 | N4 | 179.9° | 179.9° |
| C8 | C9 | N4 | C10 | 0.2° | 0.0° |
| C8 | C9 | N4 | C11 | 179.5° | 180.0° |
| C9 | C8 | N3 | C7 | 74.8° | 180.0° |
| H14 | C8 | C9 | O4 | 137.0° | 120.0° |
| H14 | C8 | N3 | C7 | 45.4° | 60.0° |
| H14 | C8 | C9 | N4 | 43.0° | 60.0° |
| H15 | C8 | C9 | O4 | 103.3° | 120.0° |
| H15 | C8 | N3 | C7 | 165.1° | 59.9° |
| H15 | C8 | C9 | N4 | 76.7° | 60.0° |
| O4 | C9 | N4 | C10 | 179.7° | 180.0° |
| O4 | C9 | N4 | C11 | 0.6° | 0.1° |
| C10 | N4 | C11 | C9 | 179.7° | 179.9° |
| C10 | N4 | C11 | C12 | 26.3° | 60.0° |
| C10 | N4 | C11 | C18 | 94.0° | 58.8° |
| N4 | C10 | H16 | H17 | 120.0° | 120.0° |
| N4 | C10 | H16 | H18 | 120.0° | 120.0° |
| N4 | C10 | H17 | H18 | 120.0° | 120.0° |
| C10 | N4 | C11 | H19 | 145.6° | 179.0° |
| N4 | C11 | C12 | C18 | 122.4° | 119.3° |
| N4 | C11 | C12 | H19 | 119.8° | 121.2° |
| N4 | C11 | C18 | H19 | 121.0° | 120.5° |
| N4 | C11 | C12 | C13 | 122.7° | 149.7° |
| N4 | C11 | C12 | C14 | 57.4° | 31.0° |
| N4 | C11 | C18 | O5 | 19.6° | 34.7° |
| C11 | N4 | C10 | H16 | 180.0° | 90.0° |
| C11 | N4 | C10 | H17 | 60.0° | 30.0° |
| C11 | N4 | C10 | H18 | 60.0° | 150.0° |
| N4 | C11 | C18 | N5 | 162.7° | 145.4° |
| C12 | C11 | C18 | H19 | 117.7° | 119.7° |
| C11 | C12 | C13 | C14 | 179.9° | 179.3° |
| C11 | C12 | C13 | C15 | 179.6° | 178.4° |
| C11 | C12 | C14 | C16 | 179.8° | 178.1° |
| C12 | C11 | C18 | O5 | 101.7° | 85.2° |
| C11 | C12 | C13 | H20 | 0.4° | 2.2° |
| C11 | C12 | C14 | H21 | 0.2° | 2.5° |
| C12 | C11 | N4 | C9 | 153.4° | 120.1° |
| C12 | C11 | C18 | N5 | 76.0° | 94.8° |
| C18 | C11 | C12 | C13 | 0.3° | 30.3° |
| C18 | C11 | C12 | C14 | 179.8° | 150.4° |
| C11 | C18 | O5 | N5 | 177.4° | 180.0° |
| C11 | C18 | N5 | C19 | 175.1° | 172.3° |
| C11 | C18 | N5 | H23 | 4.9° | 7.8° |
| C18 | C11 | N4 | C9 | 86.3° | 121.1° |
| C12 | C13 | C15 | H20 | 180.0° | 179.4° |
| C13 | C12 | C14 | C16 | 0.3° | 2.6° |
| C12 | C13 | C15 | C17 | 0.5° | 0.4° |
| C13 | C12 | C11 | H19 | 117.4° | 89.2° |
| C13 | C12 | C14 | H21 | 179.7° | 176.8° |
| C12 | C13 | C15 | C28 | 179.8° | 178.6° |
| C14 | C12 | C13 | C15 | 0.3° | 2.3° |
| C12 | C14 | C16 | H21 | 180.0° | 179.5° |
| C12 | C14 | C16 | C17 | 0.6° | 0.2° |
| C12 | C14 | C16 | O6 | 179.9° | 179.8° |
| C14 | C12 | C11 | H19 | 62.4° | 90.1° |
| C14 | C12 | C13 | H20 | 179.7° | 177.1° |
| C13 | C15 | C17 | C28 | 179.7° | 178.0° |
| C13 | C15 | C17 | C16 | 0.2° | 2.8° |
| C13 | C15 | C28 | C26 | 45.5° | 27.4° |
| C13 | C15 | C28 | C30 | 132.4° | 149.6° |
| C13 | C15 | C17 | O12 | 179.9° | 174.5° |
| C14 | C16 | C17 | C15 | 0.4° | 2.5° |
| C14 | C16 | C17 | O6 | 179.5° | 179.9° |
| C14 | C16 | O6 | H22 | 180.0° | 83.5° |
| C14 | C16 | C17 | O12 | 179.4° | 174.9° |
| C15 | C17 | C16 | O12 | 179.7° | 177.4° |
| C15 | C17 | C16 | O6 | 179.8° | 177.4° |
| C17 | C15 | C13 | H20 | 179.5° | 179.8° |
| C17 | C15 | C28 | C26 | 134.8° | 150.7° |
| C17 | C15 | C28 | C30 | 47.3° | 32.3° |
| C15 | C17 | O12 | C48 | 119.6° | 82.2° |
| C17 | C16 | C14 | H21 | 179.4° | 179.2° |
| C17 | C16 | O6 | H22 | 0.5° | 96.6° |
| C16 | C17 | O12 | C48 | 60.1° | 95.1° |
| C16 | C17 | C15 | C28 | 179.9° | 179.2° |
| O6 | C16 | C14 | H21 | 0.0° | 0.7° |
| O6 | C16 | C17 | O12 | 0.1° | 5.2° |
| O5 | C18 | C11 | H19 | 140.6° | 155.2° |
| O5 | C18 | N5 | C19 | 2.5° | 7.7° |
| O5 | C18 | N5 | H23 | 177.4° | 172.2° |
| H16 | C10 | H17 | H18 | 120.0° | 120.0° |
| H16 | C10 | N4 | C9 | 0.2° | 89.9° |
| H17 | C10 | N4 | C9 | 120.3° | 150.1° |
| H18 | C10 | N4 | C9 | 119.7° | 30.0° |
| H19 | C11 | N4 | C9 | 34.2° | 1.0° |
| H19 | C11 | C18 | N5 | 41.7° | 24.9° |
| H20 | C13 | C15 | C28 | 0.2° | 2.0° |
| C19 | N5 | H23 | C18 | 180.0° | 179.9° |
| N5 | C19 | C20 | C21 | 120.1° | 119.5° |
| N5 | C19 | C20 | H24 | 118.4° | 120.1° |
| N5 | C19 | C21 | H24 | 123.2° | 121.2° |
| N5 | C19 | C20 | O7 | 62.8° | 67.3° |
| N5 | C19 | C21 | H25 | 180.0° | 60.0° |
| N5 | C19 | C21 | H26 | 60.0° | 180.0° |
| N5 | C19 | C21 | H27 | 60.0° | 60.0° |
| N5 | C19 | C20 | N6 | 112.1° | 112.6° |
| H23 | N5 | C19 | C20 | 38.8° | 55.7° |
| H23 | N5 | C19 | C21 | 80.5° | 63.7° |
| H23 | N5 | C19 | H24 | 156.8° | 175.4° |
| C20 | C19 | C21 | H24 | 121.6° | 120.2° |
| C19 | C20 | O7 | N6 | 174.6° | 179.9° |
| C20 | C19 | C21 | H25 | 64.8° | 58.6° |
| C20 | C19 | C21 | H26 | 175.2° | 61.4° |
| C20 | C19 | C21 | H27 | 55.2° | 178.6° |
| C19 | C20 | N6 | C22 | 177.7° | 176.7° |
| C19 | C20 | N6 | H28 | 2.3° | 3.4° |
| C20 | C19 | N5 | C18 | 141.2° | 124.5° |
| C21 | C19 | C20 | O7 | 57.3° | 52.2° |
| C19 | C21 | H25 | H26 | 120.0° | 120.0° |
| C19 | C21 | H25 | H27 | 120.0° | 120.0° |
| C19 | C21 | H26 | H27 | 120.0° | 120.0° |
| C21 | C19 | N5 | C18 | 99.5° | 116.1° |
| C21 | C19 | C20 | N6 | 127.8° | 127.9° |
| H24 | C19 | C20 | O7 | 178.8° | 172.6° |
| H24 | C19 | C21 | H25 | 56.9° | 178.8° |
| H24 | C19 | C21 | H26 | 63.1° | 58.8° |
| H24 | C19 | C21 | H27 | 176.8° | 61.2° |
| H24 | C19 | N5 | C18 | 23.2° | 4.8° |
| H24 | C19 | C20 | N6 | 6.3° | 7.5° |
| O7 | C20 | N6 | C22 | 3.0° | 3.2° |
| O7 | C20 | N6 | H28 | 177.0° | 176.7° |
| H25 | C21 | H26 | H27 | 120.0° | 120.0° |
| C22 | N6 | H28 | C20 | 180.0° | 179.9° |
| N6 | C22 | C23 | C24 | 120.1° | 119.2° |
| N6 | C22 | C23 | H29 | 120.0° | 120.7° |
| N6 | C22 | C24 | H29 | 121.1° | 120.0° |
| N6 | C22 | C23 | O8 | 32.7° | 19.9° |
| N6 | C22 | C23 | O10 | 147.0° | 160.0° |
| N6 | C22 | C24 | C25 | 61.5° | 81.9° |
| N6 | C22 | C24 | H30 | 59.0° | 38.4° |
| N6 | C22 | C24 | H31 | 178.0° | 158.0° |
| H28 | N6 | C22 | C23 | 101.1° | 91.3° |
| H28 | N6 | C22 | C24 | 18.8° | 28.3° |
| H28 | N6 | C22 | H29 | 139.3° | 148.2° |
| C23 | C22 | C24 | H29 | 120.0° | 120.2° |
| C22 | C23 | O8 | O10 | 179.7° | 179.9° |
| C23 | C22 | C24 | C25 | 179.6° | 158.3° |
| C23 | C22 | C24 | H30 | 59.9° | 81.4° |
| C23 | C22 | C24 | H31 | 59.1° | 38.2° |
| C22 | C23 | O10 | H36 | 179.7° | 180.0° |
| C23 | C22 | N6 | C20 | 78.9° | 88.7° |
| C24 | C22 | C23 | O8 | 87.4° | 99.3° |
| C24 | C22 | C23 | O10 | 92.9° | 80.8° |
| C22 | C24 | C25 | H30 | 120.5° | 120.3° |
| C22 | C24 | C25 | H31 | 120.5° | 120.0° |
| C22 | C24 | H30 | H31 | 118.4° | 119.4° |
| C22 | C24 | C25 | C26 | 0.6° | 56.3° |
| C22 | C24 | C25 | C27 | 179.3° | 124.0° |
| C24 | C22 | N6 | C20 | 161.2° | 151.7° |
| H29 | C22 | C23 | O8 | 152.7° | 140.6° |
| H29 | C22 | C23 | O10 | 27.0° | 39.3° |
| H29 | C22 | C24 | C25 | 59.6° | 38.0° |
| H29 | C22 | C24 | H30 | 179.9° | 158.4° |
| H29 | C22 | C24 | H31 | 60.9° | 82.0° |
| H29 | C22 | N6 | C20 | 40.6° | 31.9° |
| O8 | C23 | O10 | H36 | 0.0° | 0.0° |
| C25 | C24 | H30 | H31 | 118.4° | 119.7° |
| C24 | C25 | C26 | C27 | 179.9° | 179.7° |
| C24 | C25 | C26 | C28 | 180.0° | 179.7° |
| C24 | C25 | C26 | H32 | 0.0° | 1.0° |
| C24 | C25 | C27 | C29 | 179.6° | 178.3° |
| C24 | C25 | C27 | H33 | 0.5° | 1.8° |
| H30 | C24 | C25 | C26 | 119.9° | 63.9° |
| H30 | C24 | C25 | C27 | 60.2° | 115.7° |
| H31 | C24 | C25 | C26 | 121.2° | 176.3° |
| H31 | C24 | C25 | C27 | 58.7° | 4.0° |
| C25 | C26 | C28 | H32 | 180.0° | 179.3° |
| C26 | C25 | C27 | C29 | 0.6° | 2.1° |
| C26 | C25 | C27 | H33 | 179.4° | 177.9° |
| C25 | C26 | C28 | C30 | 0.8° | 2.7° |
| C25 | C26 | C28 | C15 | 178.8° | 179.9° |
| C27 | C25 | C26 | C28 | 0.1° | 0.6° |
| C27 | C25 | C26 | H32 | 179.9° | 178.7° |
| C25 | C27 | C29 | H33 | 180.0° | 179.9° |
| C25 | C27 | C29 | C30 | 0.1° | 0.1° |
| C25 | C27 | C29 | H34 | 179.9° | 179.9° |
| C26 | C28 | C30 | C15 | 177.9° | 177.0° |
| C26 | C28 | C30 | C29 | 1.2° | 4.6° |
| C26 | C28 | C30 | O9 | 179.9° | 172.7° |
| H32 | C26 | C28 | C30 | 179.2° | 178.0° |
| H32 | C26 | C28 | C15 | 1.2° | 0.8° |
| C27 | C29 | C30 | C28 | 0.7° | 3.3° |
| C27 | C29 | C30 | H34 | 180.0° | 179.8° |
| C27 | C29 | C30 | O9 | 179.4° | 174.2° |
| H33 | C27 | C29 | C30 | 179.8° | 179.8° |
| H33 | C27 | C29 | H34 | 0.1° | 0.0° |
| C28 | C30 | C29 | O9 | 178.7° | 177.5° |
| C28 | C30 | C29 | H34 | 179.3° | 176.5° |
| C28 | C30 | O9 | H35 | 180.0° | 96.2° |
| C29 | C30 | O9 | H35 | 1.3° | 86.4° |
| C29 | C30 | C28 | C15 | 179.1° | 178.4° |
| H34 | C29 | C30 | O9 | 0.6° | 6.0° |
| O9 | C30 | C28 | C15 | 2.2° | 4.2° |
| O11 | C31 | C32 | N1 | 179.3° | 180.0° |
| O11 | C31 | C32 | H37 | 65.0° | 120.0° |
| O11 | C31 | C32 | H38 | 98.6° | 120.0° |
| O11 | C31 | C32 | C33 | 163.2° | 0.0° |
| C31 | C32 | H37 | H38 | 165.7° | 120.0° |
| C31 | C32 | H37 | C33 | 28.6° | 120.0° |
| C31 | C32 | H38 | C33 | 28.6° | 120.0° |
| C31 | C32 | C33 | C34 | 90.0° | 180.0° |
| C31 | C32 | C33 | H39 | 90.0° | 60.0° |
| C31 | C32 | C33 | H40 | 90.0° | 60.0° |
| H37 | C32 | H38 | C33 | 165.7° | 120.0° |
| H37 | C32 | C33 | C34 | 90.0° | 60.0° |
| H37 | C32 | C33 | H39 | 90.0° | NaN° |
| H37 | C32 | C33 | H40 | 90.0° | 60.0° |
| H37 | C32 | C31 | N1 | 115.7° | 60.0° |
| H38 | C32 | C33 | C34 | 90.0° | 60.0° |
| H38 | C32 | C33 | H39 | 90.0° | 60.0° |
| H38 | C32 | C33 | H40 | 90.0° | 180.0° |
| H38 | C32 | C31 | N1 | 80.7° | 60.0° |
| C32 | C33 | C34 | H39 | 90.0° | 120.0° |
| C32 | C33 | C34 | H40 | 90.0° | 120.0° |
| C32 | C33 | C34 | C35 | 90.0° | 180.0° |
| C32 | C33 | H39 | H40 | 90.0° | 120.0° |
| C32 | C33 | C34 | H41 | 90.0° | 60.0° |
| C32 | C33 | C34 | H42 | 90.0° | 60.0° |
| C33 | C32 | C31 | N1 | 17.5° | 180.0° |
| C33 | C34 | C35 | H41 | 90.0° | 120.1° |
| C33 | C34 | C35 | H42 | 90.0° | 120.0° |
| C33 | C34 | C35 | C36 | 90.0° | 180.0° |
| C34 | C33 | H39 | H40 | 90.0° | 120.0° |
| C33 | C34 | H41 | H42 | 90.0° | 120.0° |
| C33 | C34 | C35 | H43 | 90.0° | 60.0° |
| C33 | C34 | C35 | H44 | 90.0° | 60.0° |
| C34 | C35 | C36 | H43 | 90.0° | 120.0° |
| C34 | C35 | C36 | H44 | 90.0° | 120.1° |
| C34 | C35 | C36 | C37 | 90.0° | 180.0° |
| C35 | C34 | C33 | H39 | 90.0° | 60.0° |
| C35 | C34 | C33 | H40 | 90.0° | 60.0° |
| C35 | C34 | H41 | H42 | 90.0° | 120.0° |
| C34 | C35 | H43 | H44 | 90.0° | 120.0° |
| C34 | C35 | C36 | H45 | 90.0° | 60.0° |
| C34 | C35 | C36 | H46 | 90.0° | 59.9° |
| C35 | C36 | C37 | H45 | 90.0° | 120.0° |
| C35 | C36 | C37 | H46 | 90.0° | 120.1° |
| C35 | C36 | C37 | C38 | 90.0° | 180.0° |
| C36 | C35 | C34 | H41 | 90.0° | 60.0° |
| C36 | C35 | C34 | H42 | 90.0° | 60.0° |
| C36 | C35 | H43 | H44 | 90.0° | 120.0° |
| C35 | C36 | H45 | H46 | 90.0° | 120.0° |
| C35 | C36 | C37 | H47 | 90.0° | 60.0° |
| C35 | C36 | C37 | H48 | 90.0° | 59.9° |
| C36 | C37 | C38 | H47 | 90.0° | 120.0° |
| C36 | C37 | C38 | H48 | 90.0° | 120.1° |
| C36 | C37 | C38 | C39 | 90.0° | 180.0° |
| C37 | C36 | C35 | H43 | 90.0° | 60.0° |
| C37 | C36 | C35 | H44 | 90.0° | 59.9° |
| C37 | C36 | H45 | H46 | 90.0° | 120.0° |
| C36 | C37 | H47 | H48 | 90.0° | 120.0° |
| C36 | C37 | C38 | H49 | 90.0° | 60.0° |
| C36 | C37 | C38 | H50 | 90.0° | 59.9° |
| C37 | C38 | C39 | H49 | 90.0° | 120.0° |
| C37 | C38 | C39 | H50 | 90.0° | 120.1° |
| C37 | C38 | C39 | C40 | 90.0° | 125.0° |
| C38 | C37 | C36 | H45 | 90.0° | 60.0° |
| C38 | C37 | C36 | H46 | 90.0° | 59.9° |
| C38 | C37 | H47 | H48 | 90.0° | 120.0° |
| C37 | C38 | H49 | H50 | 90.0° | 120.0° |
| C37 | C38 | C39 | H51 | 90.0° | 55.0° |
| C38 | C39 | C40 | H51 | 90.0° | 180.0° |
| C38 | C39 | C40 | C41 | 90.0° | 180.0° |
| C39 | C38 | C37 | H47 | 90.0° | 60.0° |
| C39 | C38 | C37 | H48 | 90.0° | 59.9° |
| C39 | C38 | H49 | H50 | 90.0° | 120.0° |
| C38 | C39 | C40 | H52 | 90.0° | 0.0° |
| C39 | C40 | C41 | H52 | 90.0° | 179.9° |
| C39 | C40 | C41 | C42 | 90.0° | 125.0° |
| C40 | C39 | C38 | H49 | 90.0° | 5.0° |
| C40 | C39 | C38 | H50 | 90.0° | 115.0° |
| C39 | C40 | C41 | H53 | 90.0° | 115.0° |
| C39 | C40 | C41 | H54 | 90.0° | 5.1° |
| C40 | C41 | C42 | H53 | 90.0° | 120.1° |
| C40 | C41 | C42 | H54 | 90.0° | 120.0° |
| C40 | C41 | C42 | C43 | 90.0° | 180.0° |
| C41 | C40 | C39 | H51 | 90.0° | 0.1° |
| C40 | C41 | H53 | H54 | 90.0° | 120.1° |
| C40 | C41 | C42 | H55 | 90.0° | 59.9° |
| C40 | C41 | C42 | H56 | 90.0° | 60.0° |
| C41 | C42 | C43 | H55 | 90.0° | 120.0° |
| C41 | C42 | C43 | H56 | 90.0° | 120.0° |
| C41 | C42 | C43 | C44 | 90.0° | 180.0° |
| C42 | C41 | C40 | H52 | 90.0° | 55.1° |
| C42 | C41 | H53 | H54 | 90.0° | 119.9° |
| C41 | C42 | H55 | H56 | 90.0° | 119.9° |
| C41 | C42 | C43 | H57 | 90.0° | 59.9° |
| C41 | C42 | C43 | H58 | 90.0° | 60.0° |
| C42 | C43 | C44 | H57 | 90.0° | 120.1° |
| C42 | C43 | C44 | H58 | 90.0° | 120.0° |
| C42 | C43 | C44 | C45 | 90.0° | 65.0° |
| C42 | C43 | C44 | C46 | 90.0° | 175.0° |
| C43 | C42 | C41 | H53 | 90.0° | 59.9° |
| C43 | C42 | C41 | H54 | 90.0° | 60.0° |
| C43 | C42 | H55 | H56 | 90.0° | 120.0° |
| C42 | C43 | H57 | H58 | 90.0° | 120.0° |
| C42 | C43 | C44 | H59 | 90.0° | 55.0° |
| C43 | C44 | C45 | C46 | 90.0° | 120.0° |
| C43 | C44 | C45 | H59 | 90.0° | 120.0° |
| C43 | C44 | C46 | H59 | 90.0° | 120.0° |
| C43 | C44 | C46 | C47 | 90.0° | 175.0° |
| C44 | C43 | C42 | H55 | 90.0° | 59.9° |
| C44 | C43 | C42 | H56 | 90.0° | 60.0° |
| C44 | C43 | H57 | H58 | 90.0° | 120.0° |
| C43 | C44 | C45 | H60 | 90.0° | 60.0° |
| C43 | C44 | C45 | H61 | 90.0° | 180.0° |
| C43 | C44 | C45 | H62 | 90.0° | 60.0° |
| C43 | C44 | C46 | H63 | 90.0° | 64.9° |
| C43 | C44 | C46 | H64 | 90.0° | 55.1° |
| C45 | C44 | C46 | H59 | 90.0° | 120.0° |
| C45 | C44 | C46 | C47 | 90.0° | 65.1° |
| C45 | C44 | C43 | H57 | 90.0° | 55.0° |
| C45 | C44 | C43 | H58 | 90.0° | 175.0° |
| C44 | C45 | H60 | H61 | 90.0° | 120.0° |
| C44 | C45 | H60 | H62 | 90.0° | 120.0° |
| C44 | C45 | H61 | H62 | 90.0° | 120.0° |
| C45 | C44 | C46 | H63 | 90.0° | 55.0° |
| C45 | C44 | C46 | H64 | 90.0° | 175.0° |
| C44 | C46 | C47 | H63 | 90.0° | 120.1° |
| C44 | C46 | C47 | H64 | 90.0° | 120.0° |
| C46 | C44 | C43 | H57 | 90.0° | 64.9° |
| C46 | C44 | C43 | H58 | 90.0° | 55.0° |
| C46 | C44 | C45 | H60 | 90.0° | 60.0° |
| C46 | C44 | C45 | H61 | 90.0° | 60.0° |
| C46 | C44 | C45 | H62 | 90.0° | 180.0° |
| C44 | C46 | H63 | H64 | 90.0° | 120.0° |
| C44 | C46 | C47 | H65 | 90.0° | 180.0° |
| C44 | C46 | C47 | H66 | 90.0° | 60.0° |
| C44 | C46 | C47 | H67 | 90.0° | 60.1° |
| C47 | C46 | C44 | H59 | 90.0° | 55.0° |
| C47 | C46 | H63 | H64 | 90.0° | 119.9° |
| C46 | C47 | H65 | H66 | 90.0° | 120.1° |
| C46 | C47 | H65 | H67 | 90.0° | 119.9° |
| C46 | C47 | H66 | H67 | 90.0° | 120.0° |
| H39 | C33 | C34 | H41 | 90.0° | 179.9° |
| H39 | C33 | C34 | H42 | 90.0° | 59.9° |
| H40 | C33 | C34 | H41 | 90.0° | 60.0° |
| H40 | C33 | C34 | H42 | 90.0° | 180.0° |
| H41 | C34 | C35 | H43 | 90.0° | 179.9° |
| H41 | C34 | C35 | H44 | 90.0° | 60.1° |
| H42 | C34 | C35 | H43 | 90.0° | 60.0° |
| H42 | C34 | C35 | H44 | 90.0° | 180.0° |
| H43 | C35 | C36 | H45 | 90.0° | NaN° |
| H43 | C35 | C36 | H46 | 90.0° | 60.0° |
| H44 | C35 | C36 | H45 | 90.0° | 60.0° |
| H44 | C35 | C36 | H46 | 90.0° | 180.0° |
| H45 | C36 | C37 | H47 | 90.0° | 180.0° |
| H45 | C36 | C37 | H48 | 90.0° | 60.0° |
| H46 | C36 | C37 | H47 | 90.0° | 60.0° |
| H46 | C36 | C37 | H48 | 90.0° | 180.0° |
| H47 | C37 | C38 | H49 | 90.0° | 180.0° |
| H47 | C37 | C38 | H50 | 90.0° | 60.0° |
| H48 | C37 | C38 | H49 | 90.0° | 60.0° |
| H48 | C37 | C38 | H50 | 90.0° | 180.0° |
| H49 | C38 | C39 | H51 | 90.0° | 175.0° |
| H50 | C38 | C39 | H51 | 90.0° | 65.0° |
| H51 | C39 | C40 | H52 | 90.0° | 180.0° |
| H52 | C40 | C41 | H53 | 90.0° | 65.0° |
| H52 | C40 | C41 | H54 | 90.0° | 175.0° |
| H53 | C41 | C42 | H55 | 90.0° | 180.0° |
| H53 | C41 | C42 | H56 | 90.0° | 60.1° |
| H54 | C41 | C42 | H55 | 90.0° | 60.1° |
| H54 | C41 | C42 | H56 | 90.0° | 180.0° |
| H55 | C42 | C43 | H57 | 90.0° | 180.0° |
| H55 | C42 | C43 | H58 | 90.0° | 60.0° |
| H56 | C42 | C43 | H57 | 90.0° | 60.0° |
| H56 | C42 | C43 | H58 | 90.0° | 180.0° |
| H57 | C43 | C44 | H59 | 90.0° | 175.0° |
| H58 | C43 | C44 | H59 | 90.0° | 65.0° |
| H59 | C44 | C45 | H60 | 90.0° | 180.0° |
| H59 | C44 | C45 | H61 | 90.0° | 60.0° |
| H59 | C44 | C45 | H62 | 90.0° | 60.0° |
| H59 | C44 | C46 | H63 | 90.0° | 175.0° |
| H59 | C44 | C46 | H64 | 90.0° | 65.0° |
| H60 | C45 | H61 | H62 | 90.0° | 120.0° |
| H63 | C46 | C47 | H65 | 90.0° | 59.9° |
| H63 | C46 | C47 | H66 | 90.0° | 180.0° |
| H63 | C46 | C47 | H67 | 90.0° | 60.0° |
| H64 | C46 | C47 | H65 | 90.0° | 60.0° |
| H64 | C46 | C47 | H66 | 90.0° | 60.0° |
| H64 | C46 | C47 | H67 | 90.0° | 179.9° |
| H65 | C47 | H66 | H67 | 90.0° | 120.0° |
| C49 | C48 | O12 | O16 | 123.3° | 120.0° |
| C49 | C48 | O12 | H68 | 120.9° | 120.0° |
| C49 | C48 | O16 | H68 | 117.5° | 120.0° |
| C48 | C49 | C50 | O13 | 120.0° | 119.9° |
| C48 | C49 | C50 | H69 | 119.3° | 119.9° |
| C48 | C49 | O13 | H69 | 119.9° | 120.2° |
| C48 | C49 | C50 | C51 | 49.3° | 57.0° |
| C48 | C49 | C50 | O14 | 169.4° | 176.8° |
| C48 | C49 | C50 | H70 | 70.5° | 62.9° |
| C49 | C48 | O16 | C52 | 63.5° | 61.1° |
| C48 | C49 | O13 | H76 | 180.0° | 60.1° |
| C49 | C48 | O12 | C17 | 160.5° | 164.6° |
| O12 | C48 | O16 | H68 | 115.8° | 120.0° |
| O12 | C48 | C49 | C50 | 65.0° | 62.4° |
| O12 | C48 | C49 | O13 | 175.0° | 177.8° |
| O12 | C48 | C49 | H69 | 54.3° | 57.5° |
| O12 | C48 | O16 | C52 | 63.1° | 58.9° |
| O16 | C48 | C49 | C50 | 55.2° | 57.6° |
| O16 | C48 | C49 | O13 | 64.8° | 62.3° |
| O16 | C48 | C49 | H69 | 174.5° | 177.5° |
| C48 | O16 | C52 | C51 | 62.9° | 61.1° |
| C48 | O16 | C52 | C53 | 176.2° | 178.9° |
| C48 | O16 | C52 | H72 | 56.6° | 58.8° |
| O16 | C48 | O12 | C17 | 76.2° | 75.4° |
| H68 | C48 | C49 | C50 | 173.5° | 177.6° |
| H68 | C48 | C49 | O13 | 53.5° | 57.8° |
| H68 | C48 | C49 | H69 | 67.3° | 62.5° |
| H68 | C48 | O16 | C52 | 178.9° | 178.9° |
| H68 | C48 | O12 | C17 | 39.6° | 44.6° |
| C50 | C49 | O13 | H69 | 119.9° | 120.1° |
| C49 | C50 | C51 | O14 | 120.7° | 119.8° |
| C49 | C50 | C51 | H70 | 119.7° | 119.9° |
| C49 | C50 | O14 | H70 | 119.2° | 120.2° |
| C49 | C50 | C51 | C52 | 50.2° | 57.0° |
| C49 | C50 | C51 | O15 | 170.7° | 176.9° |
| C49 | C50 | C51 | H71 | 69.4° | 62.9° |
| C50 | C49 | O13 | H76 | 59.7° | 179.7° |
| C49 | C50 | O14 | H77 | 180.0° | 60.0° |
| O13 | C49 | C50 | C51 | 70.7° | 62.9° |
| O13 | C49 | C50 | O14 | 49.4° | 56.9° |
| O13 | C49 | C50 | H70 | 169.5° | 177.2° |
| H69 | C49 | C50 | C51 | 168.6° | 176.9° |
| H69 | C49 | C50 | O14 | 71.3° | 63.2° |
| H69 | C49 | C50 | H70 | 48.8° | 57.0° |
| H69 | C49 | O13 | H76 | 60.1° | 60.2° |
| C51 | C50 | O14 | H70 | 118.7° | 120.2° |
| C50 | C51 | C52 | O15 | 120.2° | 120.0° |
| C50 | C51 | C52 | H71 | 119.6° | 119.9° |
| C50 | C51 | O15 | H71 | 119.0° | 120.2° |
| C50 | C51 | C52 | C53 | 176.4° | 177.6° |
| C50 | C51 | C52 | O16 | 55.5° | 57.6° |
| C50 | C51 | C52 | H72 | 64.7° | 62.4° |
| C51 | C50 | O14 | H77 | 57.9° | 179.5° |
| C50 | C51 | O15 | H78 | 180.0° | 174.5° |
| O14 | C50 | C51 | C52 | 170.9° | 176.8° |
| O14 | C50 | C51 | O15 | 68.6° | 63.2° |
| O14 | C50 | C51 | H71 | 51.3° | 57.0° |
| H70 | C50 | C51 | C52 | 69.6° | 62.9° |
| H70 | C50 | C51 | O15 | 51.0° | 57.0° |
| H70 | C50 | C51 | H71 | 170.9° | 177.2° |
| H70 | C50 | O14 | H77 | 60.8° | 60.3° |
| C52 | C51 | O15 | H71 | 119.4° | 120.1° |
| C51 | C52 | C53 | O16 | 120.7° | 120.0° |
| C51 | C52 | C53 | H72 | 119.0° | 120.0° |
| C51 | C52 | O16 | H72 | 119.5° | 119.9° |
| C51 | C52 | C53 | H73 | 180.0° | 65.3° |
| C51 | C52 | C53 | H74 | 60.0° | 174.7° |
| C51 | C52 | C53 | H75 | 60.0° | 54.8° |
| C52 | C51 | O15 | H78 | 58.4° | 65.8° |
| O15 | C51 | C52 | C53 | 63.4° | 62.5° |
| O15 | C51 | C52 | O16 | 175.7° | 177.5° |
| O15 | C51 | C52 | H72 | 55.5° | 57.6° |
| H71 | C51 | C52 | C53 | 56.8° | 57.7° |
| H71 | C51 | C52 | O16 | 64.0° | 62.3° |
| H71 | C51 | C52 | H72 | 175.7° | 177.8° |
| H71 | C51 | O15 | H78 | 61.0° | 54.3° |
| C53 | C52 | O16 | H72 | 119.6° | 120.0° |
| C52 | C53 | H73 | H74 | 120.0° | 119.9° |
| C52 | C53 | H73 | H75 | 120.0° | 120.0° |
| C52 | C53 | H74 | H75 | 120.0° | 120.0° |
| O16 | C52 | C53 | H73 | 59.3° | 174.7° |
| O16 | C52 | C53 | H74 | 60.7° | 54.8° |
| O16 | C52 | C53 | H75 | 179.3° | 65.2° |
| H72 | C52 | C53 | H73 | 61.1° | 54.7° |
| H72 | C52 | C53 | H74 | 178.9° | 65.2° |
| H72 | C52 | C53 | H75 | 59.0° | 174.8° |
| H73 | C53 | H74 | H75 | 120.0° | 120.1° |
| C28 | C15 | C17 | O12 | 0.4° | 3.5° |
