PRD_001162
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.23Å | 1.23Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C1 | H3 | sing | 1.10Å | 1.10Å | |
| C2 | H4 | sing | 1.10Å | 1.10Å | |
| C3 | H5 | sing | 1.10Å | 1.10Å | |
| C3 | H6 | sing | 1.10Å | 1.10Å | |
| C3 | H7 | sing | 1.10Å | 1.10Å | |
| C4 | H8 | sing | 1.10Å | 1.10Å | |
| O1 | H9 | sing | 0.95Å | 0.95Å | |
| C5 | H10 | sing | 1.10Å | 1.10Å | |
| C6 | H11 | sing | 1.10Å | 1.10Å | |
| C6 | H12 | sing | 1.10Å | 1.10Å | |
| C6 | H13 | sing | 1.10Å | 1.10Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 1.00Å | 1.00Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | |
| C8 | C10 | sing | 1.52Å | 1.52Å | |
| C8 | H15 | sing | 1.10Å | 1.10Å | |
| C9 | O3 | doub | 1.23Å | 1.23Å | |
| C10 | O4 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H16 | sing | 1.10Å | 1.10Å | |
| C11 | H17 | sing | 1.10Å | 1.10Å | |
| C11 | H18 | sing | 1.10Å | 1.10Å | |
| C11 | H19 | sing | 1.10Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | N2 | sing | 1.48Å | 1.48Å | |
| C12 | C17 | sing | 1.39Å | 1.39Å | |
| C17 | O5 | doub | 1.23Å | 1.23Å | |
| N2 | H20 | sing | 1.00Å | 1.00Å | |
| C12 | H21 | sing | 1.10Å | 1.10Å | |
| C13 | H22 | sing | 1.10Å | 1.10Å | |
| C14 | H23 | sing | 1.10Å | 1.10Å | |
| C14 | H24 | sing | 1.10Å | 1.10Å | |
| C14 | H25 | sing | 1.10Å | 1.10Å | |
| C15 | H26 | sing | 1.10Å | 1.10Å | |
| C15 | H27 | sing | 1.10Å | 1.10Å | |
| C16 | H28 | sing | 1.10Å | 1.10Å | |
| C16 | H29 | sing | 1.10Å | 1.10Å | |
| C16 | H30 | sing | 1.10Å | 1.10Å | |
| N3 | C18 | sing | 1.48Å | 1.48Å | |
| N3 | H31 | sing | 1.00Å | 1.00Å | |
| C18 | C19 | sing | 1.39Å | 1.39Å | |
| C18 | C20 | sing | 1.39Å | 1.39Å | |
| C18 | H32 | sing | 1.10Å | 1.10Å | |
| C19 | O6 | doub | 1.23Å | 1.23Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | H34 | sing | 1.08Å | 1.08Å | |
| C23 | O7 | sing | 1.36Å | 1.36Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | H35 | sing | 1.08Å | 1.08Å | |
| C25 | H36 | sing | 1.08Å | 1.08Å | |
| C26 | N4 | sing | 1.48Å | 1.48Å | |
| C26 | H37 | sing | 1.10Å | 1.10Å | |
| C26 | H38 | sing | 1.10Å | 1.10Å | |
| C26 | H39 | sing | 1.10Å | 1.10Å | |
| N4 | C27 | sing | 1.48Å | 1.48Å | |
| C27 | C28 | sing | 1.39Å | 1.39Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H40 | sing | 1.10Å | 1.10Å | |
| C28 | O8 | doub | 1.23Å | 1.23Å | |
| C29 | C30 | sing | 1.39Å | 1.39Å | |
| C29 | H41 | sing | 1.10Å | 1.10Å | |
| C29 | H42 | sing | 1.10Å | 1.10Å | |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | H44 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | H45 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | H46 | sing | 1.08Å | 1.08Å | |
| C35 | H47 | sing | 1.08Å | 1.08Å | |
| N5 | C36 | sing | 1.48Å | 1.48Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | C39 | sing | 1.39Å | 1.39Å | |
| C37 | O9 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C39 | O10 | doub | 1.23Å | 1.23Å | |
| N5 | H48 | sing | 1.00Å | 1.00Å | |
| C36 | H49 | sing | 1.10Å | 1.10Å | |
| C37 | H50 | sing | 1.10Å | 1.10Å | |
| O9 | H51 | sing | 0.95Å | 0.95Å | |
| C38 | H52 | sing | 1.10Å | 1.10Å | |
| C38 | H53 | sing | 1.10Å | 1.10Å | |
| C38 | H54 | sing | 1.10Å | 1.10Å | |
| N6 | C40 | sing | 1.48Å | 1.48Å | |
| N6 | H55 | sing | 1.00Å | 1.00Å | |
| C40 | C41 | sing | 1.39Å | 1.39Å | |
| C40 | C42 | sing | 1.52Å | 1.52Å | |
| C40 | H56 | sing | 1.10Å | 1.10Å | |
| C41 | O11 | doub | 1.23Å | 1.23Å | |
| C42 | O12 | sing | 1.44Å | 1.44Å | |
| C42 | H57 | sing | 1.10Å | 1.10Å | |
| C42 | H58 | sing | 1.10Å | 1.10Å | |
| N7 | C43 | sing | 1.48Å | 1.48Å | |
| N7 | H59 | sing | 1.00Å | 1.00Å | |
| C43 | C44 | sing | 1.39Å | 1.39Å | |
| C43 | H60 | sing | 1.10Å | 1.10Å | |
| C43 | H61 | sing | 1.10Å | 1.10Å | |
| C44 | O13 | doub | 1.23Å | 1.23Å | |
| C48 | O14 | sing | 1.45Å | 1.45Å | |
| C48 | C47 | sing | 1.50Å | 1.50Å | |
| O14 | C47 | sing | 1.44Å | 1.44Å | |
| C50 | C51 | sing | 1.39Å | 1.39Å | |
| C50 | C49 | doub | 1.39Å | 1.39Å | |
| C51 | O15 | doub | 1.23Å | 1.23Å | |
| C47 | C49 | sing | 1.39Å | 1.39Å | |
| C47 | C45 | sing | 1.52Å | 1.52Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| C45 | H62 | sing | 1.10Å | 1.10Å | |
| C46 | H63 | sing | 1.10Å | 1.10Å | |
| C46 | H64 | sing | 1.10Å | 1.10Å | |
| C46 | H65 | sing | 1.10Å | 1.10Å | |
| C48 | H66 | sing | 1.10Å | 1.10Å | |
| C48 | H67 | sing | 1.10Å | 1.10Å | |
| C49 | H68 | sing | 1.08Å | 1.08Å | |
| C50 | H69 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.34Å | 1.34Å | |
| C9 | N2 | sing | 1.40Å | 1.40Å | |
| O4 | C41 | sing | 1.36Å | 1.36Å | |
| C17 | N3 | sing | 1.40Å | 1.40Å | |
| C19 | N4 | sing | 1.34Å | 1.34Å | |
| O7 | C45 | sing | 1.43Å | 1.43Å | |
| C28 | N5 | sing | 1.40Å | 1.40Å | |
| C39 | N6 | sing | 1.40Å | 1.40Å | |
| O12 | C44 | sing | 1.36Å | 1.36Å | |
| N7 | C51 | sing | 1.40Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C5 | 121.0° | 121.0° |
| O2 | C7 | N1 | 124.0° | 124.0° |
| C3 | C2 | C1 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.5° | 109.5° |
| C3 | C2 | H4 | 109.4° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C7 | C5 | C6 | 109.5° | 109.5° |
| C7 | C5 | C4 | 109.5° | 109.5° |
| C7 | C5 | H10 | 109.4° | 109.4° |
| C5 | C7 | N1 | 115.0° | 115.0° |
| C1 | C2 | C4 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.4° |
| C6 | C5 | C4 | 109.5° | 109.5° |
| C6 | C5 | H10 | 109.4° | 109.4° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C5 | C6 | H13 | 109.5° | 109.5° |
| C5 | C4 | C2 | 109.5° | 109.5° |
| C5 | C4 | O1 | 109.5° | 109.5° |
| C5 | C4 | H8 | 109.0° | 109.0° |
| C4 | C5 | H10 | 109.4° | 109.4° |
| C2 | C4 | O1 | 109.5° | 109.5° |
| C4 | C2 | H4 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.0° | 109.0° |
| O1 | C4 | H8 | 110.3° | 110.3° |
| C4 | O1 | H9 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| C8 | N1 | H14 | 119.0° | 119.0° |
| N1 | C8 | C9 | 109.5° | 109.5° |
| N1 | C8 | C10 | 109.5° | 109.5° |
| N1 | C8 | H15 | 109.3° | 109.3° |
| C8 | N1 | C7 | 122.0° | 122.0° |
| H14 | N1 | C7 | 119.0° | 119.0° |
| C9 | C8 | C10 | 109.5° | 109.5° |
| C9 | C8 | H15 | 110.4° | 110.4° |
| C8 | C9 | O3 | 120.7° | 120.7° |
| C8 | C9 | N2 | 119.6° | 119.6° |
| C10 | C8 | H15 | 108.6° | 108.6° |
| C8 | C10 | O4 | 109.6° | 109.6° |
| C8 | C10 | C11 | 109.5° | 109.5° |
| C8 | C10 | H16 | 109.1° | 109.1° |
| O3 | C9 | N2 | 119.7° | 119.7° |
| O4 | C10 | C11 | 109.5° | 109.5° |
| O4 | C10 | H16 | 110.3° | 110.3° |
| C10 | O4 | C41 | 109.5° | 109.5° |
| C11 | C10 | H16 | 109.0° | 109.0° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H18 | 109.4° | 109.4° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H19 | 109.4° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C14 | C13 | C15 | 109.5° | 109.5° |
| C14 | C13 | C12 | 109.5° | 109.5° |
| C14 | C13 | H22 | 109.4° | 109.4° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C13 | C14 | H24 | 109.5° | 109.5° |
| C13 | C14 | H25 | 109.5° | 109.5° |
| C15 | C13 | C12 | 109.5° | 109.5° |
| C13 | C15 | C16 | 109.5° | 109.5° |
| C15 | C13 | H22 | 109.4° | 109.4° |
| C13 | C15 | H26 | 109.5° | 109.5° |
| C13 | C15 | H27 | 109.5° | 109.5° |
| C13 | C12 | N2 | 111.0° | 111.0° |
| C13 | C12 | C17 | 109.5° | 109.5° |
| C13 | C12 | H21 | 108.1° | 108.1° |
| C12 | C13 | H22 | 109.4° | 109.4° |
| C16 | C15 | H26 | 109.5° | 109.5° |
| C16 | C15 | H27 | 109.5° | 109.5° |
| C15 | C16 | H28 | 109.5° | 109.5° |
| C15 | C16 | H29 | 109.5° | 109.5° |
| C15 | C16 | H30 | 109.5° | 109.5° |
| N2 | C12 | C17 | 109.5° | 109.5° |
| C12 | N2 | H20 | 120.0° | 120.0° |
| N2 | C12 | H21 | 108.7° | 108.7° |
| C12 | N2 | C9 | 119.9° | 119.9° |
| C12 | C17 | O5 | 120.7° | 120.7° |
| C17 | C12 | H21 | 110.0° | 110.0° |
| C12 | C17 | N3 | 119.6° | 119.6° |
| O5 | C17 | N3 | 119.7° | 119.7° |
| H20 | N2 | C9 | 120.1° | 120.1° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| H23 | C14 | H25 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.5° |
| H28 | C16 | H29 | 109.4° | 109.4° |
| H28 | C16 | H30 | 109.5° | 109.5° |
| H29 | C16 | H30 | 109.5° | 109.5° |
| C18 | N3 | H31 | 120.0° | 120.0° |
| N3 | C18 | C19 | 109.5° | 109.5° |
| N3 | C18 | C20 | 109.5° | 109.5° |
| N3 | C18 | H32 | 108.6° | 108.6° |
| C18 | N3 | C17 | 120.0° | 120.0° |
| H31 | N3 | C17 | 120.0° | 120.0° |
| C19 | C18 | C20 | 109.5° | 109.5° |
| C19 | C18 | H32 | 109.9° | 109.9° |
| C18 | C19 | O6 | 120.7° | 120.7° |
| C18 | C19 | N4 | 119.6° | 119.6° |
| C20 | C18 | H32 | 109.9° | 109.9° |
| C18 | C20 | C21 | 120.0° | 120.0° |
| C18 | C20 | C25 | 120.0° | 120.0° |
| O6 | C19 | N4 | 119.6° | 119.6° |
| C21 | C20 | C25 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H33 | 120.0° | 120.0° |
| C20 | C25 | C24 | 120.0° | 120.0° |
| C20 | C25 | H36 | 120.0° | 120.0° |
| C22 | C21 | H33 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.1° |
| C21 | C22 | H34 | 120.0° | 120.0° |
| C23 | C22 | H34 | 120.0° | 120.0° |
| C22 | C23 | O7 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.9° | 119.9° |
| O7 | C23 | C24 | 120.0° | 120.0° |
| C23 | O7 | C45 | 109.5° | 109.5° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H35 | 120.0° | 120.0° |
| C25 | C24 | H35 | 120.0° | 120.0° |
| C24 | C25 | H36 | 120.0° | 120.0° |
| N4 | C26 | H37 | 109.5° | 109.5° |
| N4 | C26 | H38 | 109.5° | 109.5° |
| N4 | C26 | H39 | 109.5° | 109.5° |
| C26 | N4 | C27 | 120.0° | 120.0° |
| C26 | N4 | C19 | 120.0° | 120.0° |
| H37 | C26 | H38 | 109.4° | 109.4° |
| H37 | C26 | H39 | 109.5° | 109.5° |
| H38 | C26 | H39 | 109.5° | 109.5° |
| N4 | C27 | C28 | 109.5° | 109.5° |
| N4 | C27 | C29 | 111.0° | 111.0° |
| N4 | C27 | H40 | 108.7° | 108.7° |
| C27 | N4 | C19 | 120.0° | 120.0° |
| C28 | C27 | C29 | 109.5° | 109.5° |
| C28 | C27 | H40 | 110.0° | 110.0° |
| C27 | C28 | O8 | 120.8° | 120.8° |
| C27 | C28 | N5 | 119.6° | 119.6° |
| C29 | C27 | H40 | 108.1° | 108.1° |
| C27 | C29 | C30 | 109.5° | 109.5° |
| C27 | C29 | H41 | 109.5° | 109.5° |
| C27 | C29 | H42 | 109.5° | 109.5° |
| O8 | C28 | N5 | 119.6° | 119.6° |
| C30 | C29 | H41 | 109.4° | 109.4° |
| C30 | C29 | H42 | 109.4° | 109.4° |
| C29 | C30 | C31 | 120.0° | 120.0° |
| C29 | C30 | C35 | 120.0° | 120.0° |
| H41 | C29 | H42 | 109.5° | 109.5° |
| C31 | C30 | C35 | 120.0° | 120.0° |
| C30 | C31 | C32 | 120.0° | 120.0° |
| C30 | C31 | H43 | 120.0° | 120.0° |
| C30 | C35 | C34 | 120.0° | 120.0° |
| C30 | C35 | H47 | 120.0° | 120.0° |
| C32 | C31 | H43 | 120.0° | 120.0° |
| C31 | C32 | C33 | 120.0° | 120.0° |
| C31 | C32 | H44 | 120.0° | 120.0° |
| C33 | C32 | H44 | 120.0° | 120.0° |
| C32 | C33 | C34 | 120.0° | 120.0° |
| C32 | C33 | H45 | 120.0° | 120.0° |
| C34 | C33 | H45 | 120.0° | 120.0° |
| C33 | C34 | C35 | 120.0° | 120.0° |
| C33 | C34 | H46 | 120.0° | 120.0° |
| C35 | C34 | H46 | 120.0° | 120.0° |
| C34 | C35 | H47 | 120.0° | 120.0° |
| N5 | C36 | C37 | 111.0° | 111.0° |
| N5 | C36 | C39 | 109.4° | 109.4° |
| C36 | N5 | H48 | 120.0° | 120.0° |
| N5 | C36 | H49 | 108.8° | 108.8° |
| C36 | N5 | C28 | 119.9° | 119.9° |
| C37 | C36 | C39 | 109.5° | 109.5° |
| C36 | C37 | O9 | 109.5° | 109.5° |
| C36 | C37 | C38 | 109.5° | 109.5° |
| C37 | C36 | H49 | 108.1° | 108.1° |
| C36 | C37 | H50 | 108.9° | 108.9° |
| C36 | C39 | O10 | 120.7° | 120.7° |
| C39 | C36 | H49 | 110.0° | 110.0° |
| C36 | C39 | N6 | 119.6° | 119.6° |
| O9 | C37 | C38 | 109.5° | 109.5° |
| O9 | C37 | H50 | 110.4° | 110.4° |
| C37 | O9 | H51 | 109.5° | 109.5° |
| C38 | C37 | H50 | 109.0° | 109.0° |
| C37 | C38 | H52 | 109.5° | 109.5° |
| C37 | C38 | H53 | 109.5° | 109.5° |
| C37 | C38 | H54 | 109.5° | 109.5° |
| O10 | C39 | N6 | 119.7° | 119.7° |
| H48 | N5 | C28 | 120.0° | 120.0° |
| H52 | C38 | H53 | 109.5° | 109.5° |
| H52 | C38 | H54 | 109.4° | 109.4° |
| H53 | C38 | H54 | 109.5° | 109.5° |
| C40 | N6 | H55 | 120.0° | 120.0° |
| N6 | C40 | C41 | 109.5° | 109.5° |
| N6 | C40 | C42 | 111.0° | 111.0° |
| N6 | C40 | H56 | 108.7° | 108.7° |
| C40 | N6 | C39 | 120.0° | 120.0° |
| H55 | N6 | C39 | 120.0° | 120.0° |
| C41 | C40 | C42 | 109.5° | 109.5° |
| C41 | C40 | H56 | 109.9° | 109.9° |
| C40 | C41 | O11 | 121.0° | 121.0° |
| C40 | C41 | O4 | 115.0° | 115.0° |
| C42 | C40 | H56 | 108.2° | 108.2° |
| C40 | C42 | O12 | 109.5° | 109.5° |
| C40 | C42 | H57 | 109.5° | 109.5° |
| C40 | C42 | H58 | 109.5° | 109.5° |
| O11 | C41 | O4 | 124.0° | 124.0° |
| O12 | C42 | H57 | 109.5° | 109.5° |
| O12 | C42 | H58 | 109.5° | 109.5° |
| C42 | O12 | C44 | 109.4° | 109.4° |
| H57 | C42 | H58 | 109.5° | 109.5° |
| C43 | N7 | H59 | 120.0° | 120.0° |
| N7 | C43 | C44 | 109.5° | 109.5° |
| N7 | C43 | H60 | 109.4° | 109.4° |
| N7 | C43 | H61 | 109.5° | 109.5° |
| C43 | N7 | C51 | 120.0° | 120.0° |
| H59 | N7 | C51 | 120.0° | 120.0° |
| C44 | C43 | H60 | 109.5° | 109.5° |
| C44 | C43 | H61 | 109.5° | 109.5° |
| C43 | C44 | O13 | 121.0° | 121.0° |
| C43 | C44 | O12 | 114.9° | 114.9° |
| H60 | C43 | H61 | 109.5° | 109.5° |
| O13 | C44 | O12 | 124.0° | 124.0° |
| O14 | C48 | C47 | 58.2° | 58.2° |
| C48 | O14 | C47 | 62.4° | 62.4° |
| O14 | C48 | H66 | 120.3° | 120.3° |
| O14 | C48 | H67 | 120.3° | 120.3° |
| C48 | C47 | O14 | 59.3° | 59.3° |
| C48 | C47 | C49 | 118.0° | 118.0° |
| C48 | C47 | C45 | 117.6° | 117.6° |
| C47 | C48 | H66 | 120.3° | 120.3° |
| C47 | C48 | H67 | 120.3° | 120.3° |
| O14 | C47 | C49 | 118.0° | 118.0° |
| O14 | C47 | C45 | 117.6° | 117.6° |
| C51 | C50 | C49 | 120.0° | 120.0° |
| C50 | C51 | O15 | 120.0° | 120.0° |
| C51 | C50 | H69 | 120.0° | 120.0° |
| C50 | C51 | N7 | 120.0° | 120.0° |
| C50 | C49 | C47 | 120.1° | 120.1° |
| C50 | C49 | H68 | 120.0° | 120.0° |
| C49 | C50 | H69 | 120.0° | 120.0° |
| O15 | C51 | N7 | 120.1° | 120.1° |
| C49 | C47 | C45 | 115.1° | 115.1° |
| C47 | C49 | H68 | 120.0° | 120.0° |
| C47 | C45 | C46 | 109.5° | 109.5° |
| C47 | C45 | H62 | 109.1° | 109.1° |
| C47 | C45 | O7 | 109.5° | 109.5° |
| C46 | C45 | H62 | 109.0° | 109.0° |
| C45 | C46 | H63 | 109.5° | 109.5° |
| C45 | C46 | H64 | 109.5° | 109.5° |
| C45 | C46 | H65 | 109.5° | 109.5° |
| C46 | C45 | O7 | 109.5° | 109.5° |
| H62 | C45 | O7 | 110.3° | 110.3° |
| H63 | C46 | H64 | 109.5° | 109.5° |
| H63 | C46 | H65 | 109.4° | 109.4° |
| H64 | C46 | H65 | 109.5° | 109.5° |
| H66 | C48 | H67 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C5 | N1 | 179.9° | 179.9° |
| O2 | C7 | C5 | C6 | 144.7° | 144.7° |
| O2 | C7 | C5 | C4 | 95.1° | 95.1° |
| O2 | C7 | C5 | H10 | 24.8° | 24.8° |
| O2 | C7 | N1 | C8 | 0.1° | 0.1° |
| O2 | C7 | N1 | H14 | 179.9° | 179.9° |
| C3 | C2 | C1 | C4 | 120.0° | 120.0° |
| C3 | C2 | C1 | H4 | 120.0° | 120.0° |
| C3 | C2 | C4 | C5 | 60.6° | 60.6° |
| C3 | C2 | C4 | H4 | 119.9° | 119.9° |
| C3 | C2 | C4 | O1 | 59.5° | 59.5° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 179.7° | 179.7° |
| C7 | C5 | C6 | C4 | 120.1° | 120.1° |
| C7 | C5 | C6 | H10 | 119.9° | 119.9° |
| C7 | C5 | C4 | H10 | 119.9° | 119.9° |
| C7 | C5 | C4 | C2 | 91.7° | 91.7° |
| C7 | C5 | C4 | O1 | 28.4° | 28.4° |
| C7 | C5 | C4 | H8 | 149.2° | 149.2° |
| C7 | C5 | C6 | H11 | 180.0° | 180.0° |
| C7 | C5 | C6 | H12 | 60.0° | 60.0° |
| C7 | C5 | C6 | H13 | 60.0° | 60.0° |
| C5 | C7 | N1 | C8 | 180.0° | 180.0° |
| C5 | C7 | N1 | H14 | 0.0° | 0.0° |
| C1 | C2 | C4 | C5 | 59.5° | 59.5° |
| C1 | C2 | C4 | H4 | 120.0° | 120.0° |
| C1 | C2 | C4 | O1 | 179.6° | 179.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 59.6° | 59.6° |
| C6 | C5 | C4 | H10 | 120.0° | 120.0° |
| C6 | C5 | C4 | C2 | 148.2° | 148.2° |
| C6 | C5 | C4 | O1 | 91.7° | 91.7° |
| C6 | C5 | C4 | H8 | 29.1° | 29.1° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H13 | 120.0° | 120.0° |
| C5 | C6 | H12 | H13 | 120.0° | 120.0° |
| C6 | C5 | C7 | N1 | 35.3° | 35.3° |
| C5 | C4 | C2 | O1 | 120.1° | 120.1° |
| C5 | C4 | C2 | H8 | 119.1° | 119.1° |
| C5 | C4 | O1 | H8 | 119.9° | 119.9° |
| C5 | C4 | C2 | H4 | 179.5° | 179.5° |
| C5 | C4 | O1 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | H11 | 59.9° | 59.9° |
| C4 | C5 | C6 | H12 | 60.1° | 60.1° |
| C4 | C5 | C6 | H13 | 179.9° | 179.9° |
| C4 | C5 | C7 | N1 | 84.8° | 84.8° |
| C2 | C4 | O1 | H8 | 119.9° | 119.9° |
| C4 | C2 | C1 | H1 | 59.9° | 59.9° |
| C4 | C2 | C1 | H2 | 60.1° | 60.1° |
| C4 | C2 | C1 | H3 | 180.0° | 180.0° |
| C4 | C2 | C3 | H5 | 59.9° | 59.9° |
| C4 | C2 | C3 | H6 | 179.9° | 179.9° |
| C4 | C2 | C3 | H7 | 60.1° | 60.1° |
| C2 | C4 | O1 | H9 | 59.9° | 59.9° |
| C2 | C4 | C5 | H10 | 28.2° | 28.2° |
| O1 | C4 | C2 | H4 | 60.4° | 60.4° |
| O1 | C4 | C5 | H10 | 148.3° | 148.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.0° | 60.0° |
| H2 | C1 | C2 | H4 | 179.9° | 179.9° |
| H3 | C1 | C2 | H4 | 60.0° | 60.0° |
| H4 | C2 | C3 | H5 | 60.1° | 60.0° |
| H4 | C2 | C3 | H6 | 60.0° | 60.0° |
| H4 | C2 | C3 | H7 | 180.0° | 180.0° |
| H4 | C2 | C4 | H8 | 60.4° | 60.4° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | O1 | H9 | 60.0° | 60.0° |
| H8 | C4 | C5 | H10 | 90.9° | 90.9° |
| H10 | C5 | C6 | H11 | 60.1° | 60.1° |
| H10 | C5 | C6 | H12 | 179.9° | 179.9° |
| H10 | C5 | C6 | H13 | 59.9° | 59.9° |
| H10 | C5 | C7 | N1 | 155.3° | 155.3° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| C8 | N1 | H14 | C7 | 180.0° | 180.0° |
| N1 | C8 | C9 | C10 | 120.1° | 120.1° |
| N1 | C8 | C9 | H15 | 120.3° | 120.4° |
| N1 | C8 | C10 | H15 | 119.3° | 119.3° |
| N1 | C8 | C9 | O3 | 134.9° | 134.9° |
| N1 | C8 | C10 | O4 | 115.9° | 115.9° |
| N1 | C8 | C10 | C11 | 4.2° | 4.2° |
| N1 | C8 | C10 | H16 | 123.3° | 123.3° |
| N1 | C8 | C9 | N2 | 45.1° | 45.1° |
| H14 | N1 | C8 | C9 | 124.4° | 124.4° |
| H14 | N1 | C8 | C10 | 4.3° | 4.3° |
| H14 | N1 | C8 | H15 | 114.6° | 114.6° |
| C9 | C8 | C10 | H15 | 120.6° | 120.6° |
| C8 | C9 | O3 | N2 | 179.9° | 179.9° |
| C9 | C8 | C10 | O4 | 4.3° | 4.3° |
| C9 | C8 | C10 | C11 | 124.3° | 124.3° |
| C9 | C8 | C10 | H16 | 116.5° | 116.5° |
| C8 | C9 | N2 | C12 | 180.0° | 180.0° |
| C8 | C9 | N2 | H20 | 0.0° | 0.0° |
| C9 | C8 | N1 | C7 | 55.6° | 55.6° |
| C10 | C8 | C9 | O3 | 105.0° | 105.0° |
| C8 | C10 | O4 | C11 | 120.1° | 120.1° |
| C8 | C10 | O4 | H16 | 120.1° | 120.1° |
| C8 | C10 | C11 | H16 | 119.2° | 119.2° |
| C8 | C10 | C11 | H17 | 180.0° | 180.0° |
| C8 | C10 | C11 | H18 | 60.0° | 60.0° |
| C8 | C10 | C11 | H19 | 60.0° | 60.0° |
| C10 | C8 | N1 | C7 | 175.7° | 175.7° |
| C10 | C8 | C9 | N2 | 75.1° | 75.1° |
| C8 | C10 | O4 | C41 | 157.9° | 157.9° |
| H15 | C8 | C9 | O3 | 14.5° | 14.5° |
| H15 | C8 | C10 | O4 | 124.9° | 124.9° |
| H15 | C8 | C10 | C11 | 115.1° | 115.1° |
| H15 | C8 | C10 | H16 | 4.1° | 4.1° |
| H15 | C8 | N1 | C7 | 65.4° | 65.4° |
| H15 | C8 | C9 | N2 | 165.4° | 165.4° |
| O3 | C9 | N2 | C12 | 0.0° | 0.0° |
| O3 | C9 | N2 | H20 | 179.9° | 179.9° |
| O4 | C10 | C11 | H16 | 120.7° | 120.7° |
| O4 | C10 | C11 | H17 | 59.9° | 59.9° |
| O4 | C10 | C11 | H18 | 179.9° | 179.9° |
| O4 | C10 | C11 | H19 | 60.1° | 60.1° |
| C10 | O4 | C41 | C40 | 142.3° | 142.3° |
| C10 | O4 | C41 | O11 | 37.7° | 37.7° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H19 | 120.0° | 120.0° |
| C10 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | C10 | O4 | C41 | 82.1° | 82.1° |
| H16 | C10 | C11 | H17 | 60.8° | 60.8° |
| H16 | C10 | C11 | H18 | 59.2° | 59.2° |
| H16 | C10 | C11 | H19 | 179.2° | 179.2° |
| H16 | C10 | O4 | C41 | 37.8° | 37.8° |
| H17 | C11 | H18 | H19 | 120.0° | 119.9° |
| C14 | C13 | C15 | C12 | 120.1° | 120.1° |
| C14 | C13 | C15 | H22 | 119.9° | 119.9° |
| C14 | C13 | C12 | H22 | 119.9° | 119.9° |
| C14 | C13 | C15 | C16 | 119.7° | 119.7° |
| C14 | C13 | C12 | N2 | 104.0° | 104.0° |
| C14 | C13 | C12 | C17 | 135.1° | 135.1° |
| C14 | C13 | C12 | H21 | 15.2° | 15.2° |
| C13 | C14 | H23 | H24 | 120.0° | 120.0° |
| C13 | C14 | H23 | H25 | 120.0° | 120.0° |
| C13 | C14 | H24 | H25 | 120.0° | 120.0° |
| C14 | C13 | C15 | H26 | 0.3° | 0.3° |
| C14 | C13 | C15 | H27 | 120.3° | 120.3° |
| C15 | C13 | C12 | H22 | 120.0° | 120.0° |
| C13 | C15 | C16 | H26 | 120.0° | 120.0° |
| C13 | C15 | C16 | H27 | 120.0° | 120.0° |
| C15 | C13 | C12 | N2 | 136.0° | 136.0° |
| C15 | C13 | C12 | C17 | 15.0° | 15.0° |
| C15 | C13 | C12 | H21 | 104.9° | 104.9° |
| C15 | C13 | C14 | H23 | 180.0° | 180.0° |
| C15 | C13 | C14 | H24 | 60.0° | 60.0° |
| C15 | C13 | C14 | H25 | 60.0° | 60.0° |
| C13 | C15 | H26 | H27 | 120.0° | 120.0° |
| C13 | C15 | C16 | H28 | 180.0° | 180.0° |
| C13 | C15 | C16 | H29 | 60.0° | 60.0° |
| C13 | C15 | C16 | H30 | 60.0° | 60.0° |
| C12 | C13 | C15 | C16 | 120.2° | 120.2° |
| C13 | C12 | N2 | C17 | 121.0° | 121.0° |
| C13 | C12 | N2 | H21 | 118.8° | 118.8° |
| C13 | C12 | C17 | H21 | 118.7° | 118.7° |
| C13 | C12 | C17 | O5 | 60.4° | 60.4° |
| C13 | C12 | N2 | H20 | 93.7° | 93.7° |
| C12 | C13 | C14 | H23 | 59.9° | 59.9° |
| C12 | C13 | C14 | H24 | 60.1° | 60.1° |
| C12 | C13 | C14 | H25 | 179.9° | 179.9° |
| C12 | C13 | C15 | H26 | 119.8° | 119.8° |
| C12 | C13 | C15 | H27 | 0.2° | 0.2° |
| C13 | C12 | N2 | C9 | 86.3° | 86.3° |
| C13 | C12 | C17 | N3 | 119.5° | 119.5° |
| C16 | C15 | C13 | H22 | 0.2° | 0.2° |
| C16 | C15 | H26 | H27 | 120.0° | 120.0° |
| C15 | C16 | H28 | H29 | 120.0° | 120.0° |
| C15 | C16 | H28 | H30 | 120.0° | 120.0° |
| C15 | C16 | H29 | H30 | 120.0° | 120.0° |
| N2 | C12 | C17 | H21 | 119.4° | 119.4° |
| N2 | C12 | C17 | O5 | 61.5° | 61.5° |
| C12 | N2 | H20 | C9 | 180.0° | 180.0° |
| N2 | C12 | C13 | H22 | 16.0° | 16.0° |
| N2 | C12 | C17 | N3 | 118.6° | 118.6° |
| C12 | C17 | O5 | N3 | 179.9° | 179.9° |
| C17 | C12 | N2 | H20 | 27.3° | 27.3° |
| C17 | C12 | C13 | H22 | 105.0° | 105.0° |
| C12 | C17 | N3 | C18 | 180.0° | 180.0° |
| C12 | C17 | N3 | H31 | 0.0° | 0.0° |
| C17 | C12 | N2 | C9 | 152.7° | 152.7° |
| O5 | C17 | C12 | H21 | 179.1° | 179.1° |
| O5 | C17 | N3 | C18 | 0.1° | 0.1° |
| O5 | C17 | N3 | H31 | 179.9° | 179.9° |
| H20 | N2 | C12 | H21 | 147.5° | 147.5° |
| H21 | C12 | C13 | H22 | 135.2° | 135.2° |
| H21 | C12 | N2 | C9 | 32.5° | 32.5° |
| H21 | C12 | C17 | N3 | 0.8° | 0.8° |
| H22 | C13 | C14 | H23 | 60.0° | 60.0° |
| H22 | C13 | C14 | H24 | 179.9° | 179.9° |
| H22 | C13 | C14 | H25 | 60.0° | 60.0° |
| H22 | C13 | C15 | H26 | 120.2° | 120.2° |
| H22 | C13 | C15 | H27 | 119.8° | 119.8° |
| H23 | C14 | H24 | H25 | 120.0° | 120.0° |
| H26 | C15 | C16 | H28 | 60.0° | 60.0° |
| H26 | C15 | C16 | H29 | 180.0° | 180.0° |
| H26 | C15 | C16 | H30 | 60.0° | 60.0° |
| H27 | C15 | C16 | H28 | 60.0° | 60.0° |
| H27 | C15 | C16 | H29 | 60.0° | 60.0° |
| H27 | C15 | C16 | H30 | 180.0° | 180.0° |
| H28 | C16 | H29 | H30 | 120.0° | 120.0° |
| C18 | N3 | H31 | C17 | 180.0° | 180.0° |
| N3 | C18 | C19 | C20 | 120.1° | 120.1° |
| N3 | C18 | C19 | H32 | 119.2° | 119.2° |
| N3 | C18 | C20 | H32 | 119.2° | 119.2° |
| N3 | C18 | C19 | O6 | 41.8° | 41.8° |
| N3 | C18 | C20 | C21 | 113.8° | 113.8° |
| N3 | C18 | C20 | C25 | 66.2° | 66.2° |
| N3 | C18 | C19 | N4 | 138.1° | 138.1° |
| H31 | N3 | C18 | C19 | 88.6° | 88.6° |
| H31 | N3 | C18 | C20 | 31.4° | 31.4° |
| H31 | N3 | C18 | H32 | 151.4° | 151.4° |
| C19 | C18 | C20 | H32 | 120.8° | 120.8° |
| C18 | C19 | O6 | N4 | 179.9° | 179.9° |
| C19 | C18 | C20 | C21 | 6.3° | 6.3° |
| C19 | C18 | C20 | C25 | 173.7° | 173.7° |
| C18 | C19 | N4 | C26 | 0.0° | 0.0° |
| C18 | C19 | N4 | C27 | 180.0° | 180.0° |
| C19 | C18 | N3 | C17 | 91.4° | 91.4° |
| C20 | C18 | C19 | O6 | 78.3° | 78.3° |
| C18 | C20 | C21 | C25 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 180.0° | 180.0° |
| C18 | C20 | C21 | H33 | 0.0° | 0.0° |
| C18 | C20 | C25 | C24 | 180.0° | 180.0° |
| C18 | C20 | C25 | H36 | 0.0° | 0.0° |
| C20 | C18 | N3 | C17 | 148.5° | 148.5° |
| C20 | C18 | C19 | N4 | 101.8° | 101.8° |
| H32 | C18 | C19 | O6 | 161.0° | 161.0° |
| H32 | C18 | C20 | C21 | 127.0° | 127.0° |
| H32 | C18 | C20 | C25 | 52.9° | 52.9° |
| H32 | C18 | N3 | C17 | 28.6° | 28.6° |
| H32 | C18 | C19 | N4 | 18.9° | 18.9° |
| O6 | C19 | N4 | C26 | 180.0° | 180.0° |
| O6 | C19 | N4 | C27 | 0.1° | 0.1° |
| C20 | C21 | C22 | H33 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H34 | 180.0° | 180.0° |
| C21 | C20 | C25 | C24 | 0.0° | 0.0° |
| C21 | C20 | C25 | H36 | 180.0° | 180.0° |
| C25 | C20 | C21 | C22 | 0.0° | 0.0° |
| C25 | C20 | C21 | H33 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 0.0° | 0.0° |
| C20 | C25 | C24 | H36 | 180.0° | 180.0° |
| C20 | C25 | C24 | H35 | 179.9° | 179.9° |
| C21 | C22 | C23 | H34 | 180.0° | 180.0° |
| C21 | C22 | C23 | O7 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| H33 | C21 | C22 | C23 | 180.0° | 180.0° |
| H33 | C21 | C22 | H34 | 0.1° | 0.0° |
| C22 | C23 | O7 | C24 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H35 | 179.9° | 179.9° |
| C22 | C23 | O7 | C45 | 147.8° | 147.8° |
| H34 | C22 | C23 | O7 | 0.0° | 0.0° |
| H34 | C22 | C23 | C24 | 179.9° | 179.9° |
| O7 | C23 | C24 | C25 | 180.0° | 180.0° |
| O7 | C23 | C24 | H35 | 0.0° | 0.0° |
| C23 | O7 | C45 | C47 | 58.9° | 58.9° |
| C23 | O7 | C45 | C46 | 179.0° | 179.0° |
| C23 | O7 | C45 | H62 | 61.1° | 61.1° |
| C23 | C24 | C25 | H35 | 180.0° | 180.0° |
| C23 | C24 | C25 | H36 | 180.0° | 180.0° |
| C24 | C23 | O7 | C45 | 32.1° | 32.1° |
| H35 | C24 | C25 | H36 | 0.1° | 0.1° |
| N4 | C26 | H37 | H38 | 120.0° | 120.0° |
| N4 | C26 | H37 | H39 | 120.0° | 120.0° |
| N4 | C26 | H38 | H39 | 120.0° | 120.0° |
| C26 | N4 | C27 | C19 | 180.0° | 180.0° |
| C26 | N4 | C27 | C28 | 114.8° | 114.8° |
| C26 | N4 | C27 | C29 | 124.1° | 124.1° |
| C26 | N4 | C27 | H40 | 5.4° | 5.4° |
| H37 | C26 | H38 | H39 | 120.0° | 120.0° |
| H37 | C26 | N4 | C27 | 180.0° | 180.0° |
| H37 | C26 | N4 | C19 | 0.0° | 0.0° |
| H38 | C26 | N4 | C27 | 60.0° | 60.0° |
| H38 | C26 | N4 | C19 | 120.0° | 120.0° |
| H39 | C26 | N4 | C27 | 60.0° | 60.0° |
| H39 | C26 | N4 | C19 | 120.0° | 120.0° |
| N4 | C27 | C28 | C29 | 122.0° | 122.0° |
| N4 | C27 | C28 | H40 | 119.4° | 119.4° |
| N4 | C27 | C29 | H40 | 119.1° | 119.1° |
| N4 | C27 | C28 | O8 | 136.2° | 136.2° |
| N4 | C27 | C29 | C30 | 110.0° | 110.0° |
| N4 | C27 | C29 | H41 | 10.0° | 10.0° |
| N4 | C27 | C29 | H42 | 130.0° | 130.0° |
| N4 | C27 | C28 | N5 | 43.8° | 43.8° |
| C28 | C27 | C29 | H40 | 119.8° | 119.8° |
| C27 | C28 | O8 | N5 | 179.9° | 179.9° |
| C28 | C27 | C29 | C30 | 129.0° | 129.0° |
| C28 | C27 | C29 | H41 | 111.0° | 111.0° |
| C28 | C27 | C29 | H42 | 9.0° | 9.0° |
| C27 | C28 | N5 | C36 | 180.0° | 180.0° |
| C27 | C28 | N5 | H48 | 0.0° | 0.0° |
| C28 | C27 | N4 | C19 | 65.2° | 65.2° |
| C29 | C27 | C28 | O8 | 14.2° | 14.2° |
| C27 | C29 | C30 | H41 | 120.0° | 120.0° |
| C27 | C29 | C30 | H42 | 120.0° | 120.0° |
| C27 | C29 | H41 | H42 | 120.0° | 120.0° |
| C27 | C29 | C30 | C31 | 137.6° | 137.6° |
| C27 | C29 | C30 | C35 | 42.4° | 42.4° |
| C29 | C27 | N4 | C19 | 55.8° | 55.8° |
| C29 | C27 | C28 | N5 | 165.7° | 165.7° |
| H40 | C27 | C28 | O8 | 104.4° | 104.4° |
| H40 | C27 | C29 | C30 | 9.1° | 9.1° |
| H40 | C27 | C29 | H41 | 129.1° | 129.1° |
| H40 | C27 | C29 | H42 | 110.8° | 110.8° |
| H40 | C27 | N4 | C19 | 174.6° | 174.6° |
| H40 | C27 | C28 | N5 | 75.6° | 75.6° |
| O8 | C28 | N5 | C36 | 0.1° | 0.1° |
| O8 | C28 | N5 | H48 | 179.9° | 179.9° |
| C30 | C29 | H41 | H42 | 119.9° | 119.9° |
| C29 | C30 | C31 | C35 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 180.0° | 180.0° |
| C29 | C30 | C31 | H43 | 0.0° | 0.0° |
| C29 | C30 | C35 | C34 | 180.0° | 180.0° |
| C29 | C30 | C35 | H47 | 0.0° | 0.0° |
| H41 | C29 | C30 | C31 | 102.4° | 102.4° |
| H41 | C29 | C30 | C35 | 77.6° | 77.6° |
| H42 | C29 | C30 | C31 | 17.5° | 17.5° |
| H42 | C29 | C30 | C35 | 162.4° | 162.4° |
| C30 | C31 | C32 | H43 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C30 | C31 | C32 | H44 | 180.0° | 179.9° |
| C31 | C30 | C35 | C34 | 0.0° | 0.0° |
| C31 | C30 | C35 | H47 | 180.0° | 180.0° |
| C35 | C30 | C31 | C32 | 0.0° | 0.0° |
| C35 | C30 | C31 | H43 | 180.0° | 180.0° |
| C30 | C35 | C34 | C33 | 0.0° | 0.0° |
| C30 | C35 | C34 | H47 | 180.0° | 180.0° |
| C30 | C35 | C34 | H46 | 180.0° | 180.0° |
| C31 | C32 | C33 | H44 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.1° |
| C31 | C32 | C33 | H45 | 179.9° | 179.9° |
| H43 | C31 | C32 | C33 | 180.0° | 180.0° |
| H43 | C31 | C32 | H44 | 0.0° | 0.1° |
| C32 | C33 | C34 | H45 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.1° | 0.1° |
| C32 | C33 | C34 | H46 | 180.0° | 180.0° |
| H44 | C32 | C33 | C34 | 180.0° | 179.9° |
| H44 | C32 | C33 | H45 | 0.1° | 0.1° |
| C33 | C34 | C35 | H46 | 180.0° | 180.0° |
| C33 | C34 | C35 | H47 | 180.0° | 180.0° |
| H45 | C33 | C34 | C35 | 179.9° | 179.9° |
| H45 | C33 | C34 | H46 | 0.1° | 0.1° |
| H46 | C34 | C35 | H47 | 0.0° | 0.0° |
| N5 | C36 | C37 | C39 | 120.9° | 120.9° |
| N5 | C36 | C37 | H49 | 119.2° | 119.2° |
| N5 | C36 | C39 | H49 | 119.4° | 119.4° |
| N5 | C36 | C37 | O9 | 158.6° | 158.6° |
| N5 | C36 | C37 | C38 | 38.5° | 38.5° |
| N5 | C36 | C39 | O10 | 158.1° | 158.1° |
| C36 | N5 | H48 | C28 | 180.0° | 180.0° |
| N5 | C36 | C37 | H50 | 80.6° | 80.6° |
| N5 | C36 | C39 | N6 | 21.9° | 21.9° |
| C37 | C36 | C39 | H49 | 118.7° | 118.7° |
| C36 | C37 | O9 | C38 | 120.1° | 120.1° |
| C36 | C37 | O9 | H50 | 119.9° | 119.9° |
| C36 | C37 | C38 | H50 | 119.1° | 119.1° |
| C37 | C36 | C39 | O10 | 80.0° | 80.0° |
| C37 | C36 | N5 | H48 | 16.2° | 16.2° |
| C36 | C37 | O9 | H51 | 180.0° | 180.0° |
| C36 | C37 | C38 | H52 | 180.0° | 180.0° |
| C36 | C37 | C38 | H53 | 60.0° | 60.0° |
| C36 | C37 | C38 | H54 | 60.0° | 60.0° |
| C37 | C36 | N5 | C28 | 163.7° | 163.7° |
| C37 | C36 | C39 | N6 | 100.0° | 100.0° |
| C39 | C36 | C37 | O9 | 80.5° | 80.5° |
| C39 | C36 | C37 | C38 | 159.4° | 159.4° |
| C36 | C39 | O10 | N6 | 180.0° | 180.0° |
| C39 | C36 | N5 | H48 | 137.2° | 137.2° |
| C39 | C36 | C37 | H50 | 40.3° | 40.3° |
| C36 | C39 | N6 | C40 | 180.0° | 180.0° |
| C36 | C39 | N6 | H55 | 0.0° | 0.0° |
| C39 | C36 | N5 | C28 | 42.8° | 42.8° |
| O9 | C37 | C38 | H50 | 120.8° | 120.8° |
| O9 | C37 | C36 | H49 | 39.4° | 39.4° |
| O9 | C37 | C38 | H52 | 59.9° | 59.9° |
| O9 | C37 | C38 | H53 | 179.9° | 179.9° |
| O9 | C37 | C38 | H54 | 60.1° | 60.1° |
| C38 | C37 | C36 | H49 | 80.7° | 80.7° |
| C38 | C37 | O9 | H51 | 59.9° | 59.9° |
| C37 | C38 | H52 | H53 | 120.0° | 120.0° |
| C37 | C38 | H52 | H54 | 120.0° | 120.0° |
| C37 | C38 | H53 | H54 | 120.0° | 120.0° |
| O10 | C39 | C36 | H49 | 38.7° | 38.7° |
| O10 | C39 | N6 | C40 | 0.0° | 0.0° |
| O10 | C39 | N6 | H55 | 180.0° | 180.0° |
| H48 | N5 | C36 | H49 | 102.6° | 102.6° |
| H49 | C36 | C37 | H50 | 160.2° | 160.2° |
| H49 | C36 | N5 | C28 | 77.4° | 77.4° |
| H49 | C36 | C39 | N6 | 141.3° | 141.3° |
| H50 | C37 | O9 | H51 | 60.0° | 60.1° |
| H50 | C37 | C38 | H52 | 60.9° | 60.9° |
| H50 | C37 | C38 | H53 | 59.1° | 59.1° |
| H50 | C37 | C38 | H54 | 179.1° | 179.1° |
| H52 | C38 | H53 | H54 | 120.0° | 120.0° |
| C40 | N6 | H55 | C39 | 180.0° | 180.0° |
| N6 | C40 | C41 | C42 | 121.9° | 121.9° |
| N6 | C40 | C41 | H56 | 119.4° | 119.4° |
| N6 | C40 | C42 | H56 | 119.2° | 119.2° |
| N6 | C40 | C41 | O11 | 150.0° | 150.0° |
| N6 | C40 | C42 | O12 | 72.3° | 72.3° |
| N6 | C40 | C42 | H57 | 167.7° | 167.7° |
| N6 | C40 | C42 | H58 | 47.7° | 47.7° |
| N6 | C40 | C41 | O4 | 30.0° | 30.0° |
| H55 | N6 | C40 | C41 | 112.4° | 112.4° |
| H55 | N6 | C40 | C42 | 8.6° | 8.6° |
| H55 | N6 | C40 | H56 | 127.5° | 127.5° |
| C41 | C40 | C42 | H56 | 119.8° | 119.8° |
| C40 | C41 | O11 | O4 | 180.0° | 180.0° |
| C41 | C40 | C42 | O12 | 48.7° | 48.7° |
| C41 | C40 | C42 | H57 | 71.3° | 71.3° |
| C41 | C40 | C42 | H58 | 168.7° | 168.7° |
| C41 | C40 | N6 | C39 | 67.7° | 67.7° |
| C42 | C40 | C41 | O11 | 88.1° | 88.1° |
| C40 | C42 | O12 | H57 | 120.0° | 120.0° |
| C40 | C42 | O12 | H58 | 120.0° | 120.0° |
| C40 | C42 | H57 | H58 | 120.0° | 120.0° |
| C42 | C40 | C41 | O4 | 91.9° | 91.9° |
| C42 | C40 | N6 | C39 | 171.4° | 171.4° |
| C40 | C42 | O12 | C44 | 152.1° | 152.1° |
| H56 | C40 | C41 | O11 | 30.6° | 30.6° |
| H56 | C40 | C42 | O12 | 168.5° | 168.5° |
| H56 | C40 | C42 | H57 | 48.5° | 48.5° |
| H56 | C40 | C42 | H58 | 71.5° | 71.5° |
| H56 | C40 | C41 | O4 | 149.3° | 149.3° |
| H56 | C40 | N6 | C39 | 52.5° | 52.5° |
| O12 | C42 | H57 | H58 | 120.0° | 120.0° |
| C42 | O12 | C44 | C43 | 155.6° | 155.6° |
| C42 | O12 | C44 | O13 | 24.4° | 24.4° |
| H57 | C42 | O12 | C44 | 32.0° | 32.0° |
| H58 | C42 | O12 | C44 | 87.9° | 87.9° |
| C43 | N7 | H59 | C51 | 180.0° | 180.0° |
| N7 | C43 | C44 | H60 | 120.0° | 120.0° |
| N7 | C43 | C44 | H61 | 120.0° | 120.0° |
| N7 | C43 | H60 | H61 | 120.0° | 120.0° |
| N7 | C43 | C44 | O13 | 46.6° | 46.6° |
| C43 | N7 | C51 | C50 | 180.0° | 180.0° |
| C43 | N7 | C51 | O15 | 0.0° | 0.0° |
| N7 | C43 | C44 | O12 | 133.4° | 133.4° |
| H59 | N7 | C43 | C44 | 126.9° | 126.9° |
| H59 | N7 | C43 | H60 | 6.9° | 6.9° |
| H59 | N7 | C43 | H61 | 113.1° | 113.1° |
| H59 | N7 | C51 | C50 | 0.0° | 0.0° |
| H59 | N7 | C51 | O15 | 180.0° | 180.0° |
| C44 | C43 | H60 | H61 | 120.0° | 120.0° |
| C43 | C44 | O13 | O12 | 180.0° | 180.0° |
| C44 | C43 | N7 | C51 | 53.1° | 53.1° |
| H60 | C43 | C44 | O13 | 73.4° | 73.4° |
| H60 | C43 | C44 | O12 | 106.6° | 106.6° |
| H60 | C43 | N7 | C51 | 173.1° | 173.1° |
| H61 | C43 | C44 | O13 | 166.6° | 166.6° |
| H61 | C43 | C44 | O12 | 13.4° | 13.4° |
| H61 | C43 | N7 | C51 | 66.9° | 66.9° |
| O14 | C48 | C47 | H66 | 109.0° | 109.0° |
| O14 | C48 | C47 | H67 | 109.0° | 109.0° |
| O14 | C48 | C47 | C49 | 107.6° | 107.6° |
| O14 | C48 | C47 | C45 | 107.4° | 107.4° |
| O14 | C48 | H66 | H67 | 145.7° | 145.7° |
| C48 | C47 | C49 | C50 | 38.8° | 38.8° |
| C48 | C47 | C49 | C45 | 145.9° | 145.9° |
| C48 | C47 | C45 | C46 | 55.7° | 55.7° |
| C48 | C47 | C45 | H62 | 63.5° | 63.5° |
| C47 | C48 | H66 | H67 | 145.7° | 145.7° |
| C48 | C47 | C49 | H68 | 141.2° | 141.2° |
| C48 | C47 | C45 | O7 | 175.8° | 175.8° |
| O14 | C47 | C49 | C50 | 29.3° | 29.3° |
| O14 | C47 | C49 | C45 | 145.9° | 145.9° |
| O14 | C47 | C45 | C46 | 12.3° | 12.3° |
| O14 | C47 | C45 | H62 | 131.4° | 131.4° |
| O14 | C47 | C49 | H68 | 150.7° | 150.7° |
| O14 | C47 | C45 | O7 | 107.8° | 107.8° |
| C51 | C50 | C49 | H69 | 180.0° | 180.0° |
| C50 | C51 | O15 | N7 | 180.0° | 180.0° |
| C51 | C50 | C49 | C47 | 180.0° | 180.0° |
| C51 | C50 | C49 | H68 | 0.1° | 0.1° |
| C49 | C50 | C51 | O15 | 0.0° | 0.0° |
| C50 | C49 | C47 | H68 | 180.0° | 180.0° |
| C50 | C49 | C47 | C45 | 175.3° | 175.3° |
| C49 | C50 | C51 | N7 | 180.0° | 180.0° |
| O15 | C51 | C50 | H69 | 179.9° | 180.0° |
| C49 | C47 | C45 | C46 | 158.3° | 158.3° |
| C49 | C47 | C45 | H62 | 82.5° | 82.5° |
| C49 | C47 | C48 | H66 | 1.4° | 1.4° |
| C49 | C47 | C48 | H67 | 143.4° | 143.4° |
| C47 | C49 | C50 | H69 | 0.1° | 0.0° |
| C49 | C47 | C45 | O7 | 38.2° | 38.2° |
| C47 | C45 | C46 | H62 | 119.2° | 119.2° |
| C47 | C45 | C46 | O7 | 120.1° | 120.1° |
| C47 | C45 | H62 | O7 | 120.3° | 120.3° |
| C47 | C45 | C46 | H63 | 180.0° | 180.0° |
| C47 | C45 | C46 | H64 | 60.0° | 60.0° |
| C47 | C45 | C46 | H65 | 60.0° | 60.0° |
| C45 | C47 | C48 | H66 | 143.6° | 143.6° |
| C45 | C47 | C48 | H67 | 1.6° | 1.6° |
| C45 | C47 | C49 | H68 | 4.7° | 4.7° |
| C46 | C45 | H62 | O7 | 120.2° | 120.2° |
| C45 | C46 | H63 | H64 | 120.0° | 120.0° |
| C45 | C46 | H63 | H65 | 120.0° | 120.0° |
| C45 | C46 | H64 | H65 | 120.0° | 120.0° |
| H62 | C45 | C46 | H63 | 60.8° | 60.8° |
| H62 | C45 | C46 | H64 | 59.2° | 59.2° |
| H62 | C45 | C46 | H65 | 179.2° | 179.2° |
| H63 | C46 | H64 | H65 | 120.0° | 120.0° |
| H63 | C46 | C45 | O7 | 59.8° | 59.8° |
| H64 | C46 | C45 | O7 | 179.9° | 179.9° |
| H65 | C46 | C45 | O7 | 60.1° | 60.1° |
| H68 | C49 | C50 | H69 | 179.9° | 180.0° |
| H69 | C50 | C51 | N7 | 0.0° | 0.0° |
