PRD_002520
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| 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 | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.50Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | O4 | doub | 1.23Å | 1.23Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | N4 | sing | 1.49Å | 1.46Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| N5 | C21 | sing | 1.47Å | 1.46Å | |
| N5 | H29 | sing | 0.99Å | 1.00Å | |
| C21 | C22 | sing | 1.50Å | 1.52Å | |
| C21 | C23 | sing | 1.52Å | 1.54Å | |
| C21 | H30 | sing | 1.11Å | 1.10Å | |
| C22 | O5 | doub | 1.21Å | 1.22Å | |
| C23 | O6 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| O6 | H32 | sing | 0.97Å | 0.95Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| N6 | C25 | sing | 1.48Å | 1.45Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.54Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | O7 | doub | 1.21Å | 1.23Å | |
| C27 | O8 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| O8 | H39 | sing | 0.97Å | 0.95Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| N7 | C29 | sing | 1.48Å | 1.45Å | |
| N7 | H43 | sing | 0.98Å | 1.00Å | |
| C29 | C30 | sing | 1.50Å | 1.55Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | H44 | sing | 1.10Å | 1.10Å | |
| C30 | O9 | doub | 1.22Å | 1.23Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | H47 | sing | 1.08Å | 1.08Å | |
| C34 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | H48 | sing | 1.08Å | 1.08Å | |
| C35 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | H49 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | H50 | sing | 1.08Å | 1.08Å | |
| C37 | H51 | sing | 1.08Å | 1.08Å | |
| N8 | C38 | sing | 1.47Å | 1.47Å | |
| N8 | C39 | sing | 1.48Å | 1.50Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | H53 | sing | 1.09Å | 1.10Å | |
| C38 | H54 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C39 | C41 | sing | 1.51Å | 1.54Å | |
| C39 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å | |
| C41 | O10 | doub | 1.21Å | 1.23Å | |
| N9 | C42 | sing | 1.48Å | 1.45Å | |
| N9 | H59 | sing | 0.98Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.53Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H60 | sing | 1.10Å | 1.10Å | |
| C43 | O11 | doub | 1.22Å | 1.22Å | |
| C44 | C45 | sing | 1.51Å | 1.51Å | |
| C44 | H61 | sing | 1.09Å | 1.10Å | |
| C44 | H62 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | doub | 1.38Å | 1.41Å | Aromatic |
| C45 | C50 | sing | 1.38Å | 1.42Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.41Å | Aromatic |
| C46 | H63 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | doub | 1.39Å | 1.41Å | Aromatic |
| C47 | H64 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.39Å | 1.42Å | Aromatic |
| C48 | C55 | sing | 1.48Å | 1.47Å | Aromatic |
| C49 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | H65 | sing | 1.08Å | 1.08Å | |
| C50 | H66 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | doub | 1.38Å | 1.40Å | Aromatic |
| C51 | C56 | sing | 1.38Å | 1.41Å | Aromatic |
| C51 | H67 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.38Å | 1.40Å | Aromatic |
| C52 | H68 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | doub | 1.38Å | 1.40Å | Aromatic |
| C53 | H69 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | sing | 1.39Å | 1.40Å | Aromatic |
| C54 | H70 | sing | 1.08Å | 1.08Å | |
| C55 | C56 | doub | 1.39Å | 1.41Å | Aromatic |
| C56 | H71 | sing | 1.08Å | 1.08Å | |
| O12 | C59 | doub | 1.22Å | 1.23Å | |
| C59 | C58 | sing | 1.50Å | 1.56Å | |
| C58 | C60 | sing | 1.53Å | 1.55Å | |
| C58 | N10 | sing | 1.48Å | 1.49Å | |
| C60 | C61 | sing | 1.53Å | 1.53Å | |
| O13 | C62 | doub | 1.21Å | 1.22Å | |
| N10 | C57 | sing | 1.47Å | 1.48Å | |
| C61 | C62 | sing | 1.51Å | 1.51Å | |
| C62 | O14 | sing | 1.34Å | 1.36Å | |
| C57 | H72 | sing | 1.09Å | 1.10Å | |
| C57 | H73 | sing | 1.09Å | 1.10Å | |
| C57 | H74 | sing | 1.09Å | 1.10Å | |
| C58 | H75 | sing | 1.10Å | 1.10Å | |
| C60 | H76 | sing | 1.09Å | 1.10Å | |
| C60 | H77 | sing | 1.09Å | 1.10Å | |
| C61 | H78 | sing | 1.09Å | 1.10Å | |
| C61 | H79 | sing | 1.09Å | 1.10Å | |
| O14 | H80 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C13 | N3 | sing | 1.35Å | 1.33Å | |
| C18 | N5 | sing | 1.35Å | 1.34Å | |
| N4 | C59 | sing | 1.37Å | 1.33Å | |
| C22 | N6 | sing | 1.36Å | 1.33Å | |
| C26 | N7 | sing | 1.36Å | 1.33Å | |
| C30 | N8 | sing | 1.36Å | 1.35Å | |
| C41 | N9 | sing | 1.36Å | 1.32Å | |
| C43 | N10 | sing | 1.36Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.5° | 120.0° |
| O1 | C1 | N1 | 122.6° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.4° |
| C2 | C1 | N1 | 116.9° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.4° | 109.4° |
| C3 | N1 | H4 | 117.0° | 120.0° |
| N1 | C3 | C4 | 111.5° | 109.5° |
| N1 | C3 | C5 | 107.2° | 109.5° |
| N1 | C3 | H5 | 108.7° | 109.5° |
| C3 | N1 | C1 | 126.0° | 120.0° |
| H4 | N1 | C1 | 117.0° | 120.0° |
| C4 | C3 | C5 | 113.8° | 109.4° |
| C4 | C3 | H5 | 107.8° | 109.5° |
| C3 | C4 | O2 | 118.4° | 120.0° |
| C3 | C4 | N2 | 119.4° | 120.0° |
| C5 | C3 | H5 | 107.6° | 109.5° |
| C3 | C5 | C6 | 113.7° | 109.4° |
| C3 | C5 | H6 | 108.4° | 109.5° |
| C3 | C5 | H7 | 108.4° | 109.4° |
| O2 | C4 | N2 | 122.1° | 120.0° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | C8 | 119.2° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | C8 | 119.9° | 120.0° |
| C6 | C7 | C9 | 120.3° | 120.0° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C6 | C8 | C10 | 119.8° | 120.0° |
| C6 | C8 | H9 | 120.1° | 120.0° |
| C9 | C7 | H8 | 119.9° | 120.0° |
| C7 | C9 | C11 | 119.7° | 120.0° |
| C7 | C9 | H10 | 120.2° | 120.0° |
| C10 | C8 | H9 | 120.1° | 119.9° |
| C8 | C10 | C11 | 119.7° | 120.0° |
| C8 | C10 | H11 | 120.2° | 120.0° |
| C11 | C9 | H10 | 120.1° | 119.9° |
| C9 | C11 | C10 | 120.6° | 120.0° |
| C9 | C11 | H12 | 119.7° | 120.0° |
| C11 | C10 | H11 | 120.1° | 120.0° |
| C10 | C11 | H12 | 119.7° | 120.0° |
| C12 | N2 | H13 | 117.6° | 120.0° |
| N2 | C12 | C13 | 112.8° | 109.5° |
| N2 | C12 | C14 | 109.3° | 109.4° |
| N2 | C12 | H14 | 108.9° | 109.4° |
| C12 | N2 | C4 | 124.9° | 120.0° |
| H13 | N2 | C4 | 117.5° | 120.0° |
| C13 | C12 | C14 | 110.1° | 109.5° |
| C13 | C12 | H14 | 108.0° | 109.5° |
| C12 | C13 | O3 | 120.1° | 120.0° |
| C12 | C13 | N3 | 117.9° | 120.0° |
| C14 | C12 | H14 | 107.7° | 109.5° |
| C12 | C14 | C15 | 115.0° | 109.5° |
| C12 | C14 | C16 | 113.9° | 109.5° |
| C12 | C14 | H15 | 105.9° | 109.4° |
| O3 | C13 | N3 | 122.0° | 120.0° |
| C15 | C14 | C16 | 109.0° | 109.5° |
| C15 | C14 | H15 | 106.1° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.5° |
| C14 | C15 | H18 | 109.4° | 109.4° |
| C16 | C14 | H15 | 106.1° | 109.5° |
| C14 | C16 | H19 | 109.5° | 109.4° |
| C14 | C16 | H20 | 109.4° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.4° | 109.5° |
| H16 | C15 | H18 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.4° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| C17 | N3 | H22 | 118.4° | 120.0° |
| N3 | C17 | C18 | 111.4° | 109.7° |
| N3 | C17 | C19 | 107.6° | 109.2° |
| N3 | C17 | H23 | 108.7° | 109.2° |
| C17 | N3 | C13 | 123.3° | 120.0° |
| H22 | N3 | C13 | 118.3° | 120.0° |
| C18 | C17 | C19 | 113.6° | 109.9° |
| C18 | C17 | H23 | 107.7° | 110.4° |
| C17 | C18 | O4 | 117.2° | 118.3° |
| C17 | C18 | N5 | 125.7° | 124.1° |
| C19 | C17 | H23 | 107.6° | 108.4° |
| C17 | C19 | C20 | 114.8° | 110.7° |
| C17 | C19 | H24 | 108.1° | 109.3° |
| C17 | C19 | H25 | 108.1° | 109.0° |
| O4 | C18 | N5 | 117.1° | 117.5° |
| C20 | C19 | H24 | 108.2° | 109.5° |
| C20 | C19 | H25 | 108.1° | 109.4° |
| C19 | C20 | N4 | 117.3° | 108.3° |
| C19 | C20 | H26 | 107.5° | 110.7° |
| C19 | C20 | H27 | 107.5° | 110.3° |
| H24 | C19 | H25 | 109.5° | 108.8° |
| N4 | C20 | H26 | 107.5° | 108.7° |
| N4 | C20 | H27 | 107.5° | 109.0° |
| C20 | N4 | H28 | 118.8° | 121.5° |
| C20 | N4 | C59 | 122.3° | 114.7° |
| H26 | C20 | H27 | 109.5° | 109.9° |
| H28 | N4 | C59 | 118.9° | 123.8° |
| C21 | N5 | H29 | 116.5° | 119.0° |
| N5 | C21 | C22 | 108.0° | 110.9° |
| N5 | C21 | C23 | 117.7° | 112.5° |
| N5 | C21 | H30 | 105.3° | 107.5° |
| C21 | N5 | C18 | 126.9° | 122.7° |
| H29 | N5 | C18 | 116.5° | 118.4° |
| C22 | C21 | C23 | 115.3° | 111.6° |
| C22 | C21 | H30 | 104.7° | 106.9° |
| C21 | C22 | O5 | 119.9° | 120.7° |
| C21 | C22 | N6 | 120.6° | 119.0° |
| C23 | C21 | H30 | 104.6° | 107.1° |
| C21 | C23 | O6 | 107.8° | 109.5° |
| C21 | C23 | C24 | 111.6° | 109.4° |
| C21 | C23 | H31 | 109.0° | 109.5° |
| O5 | C22 | N6 | 119.4° | 120.3° |
| O6 | C23 | C24 | 108.7° | 109.5° |
| O6 | C23 | H31 | 110.6° | 109.5° |
| C23 | O6 | H32 | 109.5° | 114.0° |
| C24 | C23 | H31 | 109.1° | 109.4° |
| C23 | C24 | H33 | 109.5° | 109.4° |
| C23 | C24 | H34 | 109.4° | 109.4° |
| C23 | C24 | H35 | 109.5° | 109.4° |
| H33 | C24 | H34 | 109.4° | 109.5° |
| H33 | C24 | H35 | 109.4° | 109.5° |
| H34 | C24 | H35 | 109.5° | 109.5° |
| C25 | N6 | H36 | 115.6° | 120.7° |
| N6 | C25 | C26 | 105.1° | 109.5° |
| N6 | C25 | C27 | 110.9° | 108.8° |
| N6 | C25 | H37 | 110.0° | 109.8° |
| C25 | N6 | C22 | 128.9° | 117.8° |
| H36 | N6 | C22 | 115.5° | 121.4° |
| C26 | C25 | C27 | 113.4° | 109.7° |
| C26 | C25 | H37 | 108.8° | 109.5° |
| C25 | C26 | O7 | 119.9° | 119.0° |
| C25 | C26 | N7 | 122.2° | 118.5° |
| C27 | C25 | H37 | 108.6° | 109.5° |
| C25 | C27 | O8 | 111.5° | 109.5° |
| C25 | C27 | C28 | 112.8° | 109.5° |
| C25 | C27 | H38 | 106.8° | 109.4° |
| O7 | C26 | N7 | 118.0° | 122.5° |
| O8 | C27 | C28 | 110.2° | 109.5° |
| O8 | C27 | H38 | 108.4° | 109.5° |
| C27 | O8 | H39 | 109.5° | 114.0° |
| C28 | C27 | H38 | 106.9° | 109.5° |
| C27 | C28 | H40 | 109.5° | 109.5° |
| C27 | C28 | H41 | 109.5° | 109.5° |
| C27 | C28 | H42 | 109.5° | 109.5° |
| H40 | C28 | H41 | 109.5° | 109.4° |
| H40 | C28 | H42 | 109.4° | 109.4° |
| H41 | C28 | H42 | 109.5° | 109.5° |
| C29 | N7 | H43 | 115.1° | 119.6° |
| N7 | C29 | C30 | 104.9° | 109.4° |
| N7 | C29 | C31 | 110.1° | 110.7° |
| N7 | C29 | H44 | 109.1° | 107.6° |
| C29 | N7 | C26 | 129.8° | 119.0° |
| H43 | N7 | C26 | 115.1° | 121.4° |
| C30 | C29 | C31 | 116.8° | 111.3° |
| C30 | C29 | H44 | 107.9° | 109.2° |
| C29 | C30 | O9 | 118.6° | 119.7° |
| C29 | C30 | N8 | 121.2° | 121.2° |
| C31 | C29 | H44 | 108.0° | 108.6° |
| C29 | C31 | C32 | 116.9° | 109.5° |
| C29 | C31 | H45 | 107.6° | 109.5° |
| C29 | C31 | H46 | 107.6° | 109.5° |
| O9 | C30 | N8 | 120.1° | 119.2° |
| C32 | C31 | H45 | 107.6° | 109.5° |
| C32 | C31 | H46 | 107.6° | 109.5° |
| C31 | C32 | C33 | 121.6° | 120.0° |
| C31 | C32 | C34 | 119.3° | 120.0° |
| H45 | C31 | H46 | 109.5° | 109.4° |
| C33 | C32 | C34 | 119.0° | 120.0° |
| C32 | C33 | C35 | 119.8° | 120.0° |
| C32 | C33 | H47 | 120.1° | 120.0° |
| C32 | C34 | C36 | 120.7° | 120.0° |
| C32 | C34 | H48 | 119.7° | 120.0° |
| C35 | C33 | H47 | 120.1° | 120.0° |
| C33 | C35 | C37 | 121.0° | 120.0° |
| C33 | C35 | H49 | 119.5° | 120.0° |
| C36 | C34 | H48 | 119.6° | 120.0° |
| C34 | C36 | C37 | 120.4° | 120.0° |
| C34 | C36 | H50 | 119.8° | 120.0° |
| C37 | C35 | H49 | 119.5° | 120.1° |
| C35 | C37 | C36 | 119.0° | 120.0° |
| C35 | C37 | H51 | 120.5° | 120.0° |
| C37 | C36 | H50 | 119.8° | 120.0° |
| C36 | C37 | H51 | 120.5° | 120.0° |
| C38 | N8 | C39 | 117.9° | 120.1° |
| N8 | C38 | H52 | 109.5° | 109.5° |
| N8 | C38 | H53 | 109.5° | 109.5° |
| N8 | C38 | H54 | 109.5° | 109.5° |
| C38 | N8 | C30 | 118.9° | 123.3° |
| N8 | C39 | C40 | 113.5° | 108.6° |
| N8 | C39 | C41 | 115.8° | 109.3° |
| N8 | C39 | H55 | 104.6° | 109.6° |
| C39 | N8 | C30 | 123.2° | 116.6° |
| H52 | C38 | H53 | 109.5° | 109.4° |
| H52 | C38 | H54 | 109.4° | 109.5° |
| H53 | C38 | H54 | 109.5° | 109.5° |
| C40 | C39 | C41 | 113.0° | 110.0° |
| C40 | C39 | H55 | 104.2° | 109.6° |
| C39 | C40 | H56 | 109.5° | 109.5° |
| C39 | C40 | H57 | 109.4° | 109.5° |
| C39 | C40 | H58 | 109.5° | 109.4° |
| C41 | C39 | H55 | 104.2° | 109.6° |
| C39 | C41 | O10 | 121.4° | 118.8° |
| C39 | C41 | N9 | 118.4° | 118.8° |
| H56 | C40 | H57 | 109.5° | 109.5° |
| H56 | C40 | H58 | 109.4° | 109.5° |
| H57 | C40 | H58 | 109.5° | 109.5° |
| O10 | C41 | N9 | 120.1° | 122.4° |
| C42 | N9 | H59 | 118.2° | 119.1° |
| N9 | C42 | C43 | 113.4° | 109.1° |
| N9 | C42 | C44 | 113.0° | 111.3° |
| N9 | C42 | H60 | 104.9° | 107.4° |
| C42 | N9 | C41 | 123.5° | 119.5° |
| H59 | N9 | C41 | 118.3° | 121.4° |
| C43 | C42 | C44 | 115.8° | 111.0° |
| C43 | C42 | H60 | 104.1° | 109.4° |
| C42 | C43 | O11 | 113.8° | 118.8° |
| C42 | C43 | N10 | 122.0° | 121.0° |
| C44 | C42 | H60 | 104.1° | 108.5° |
| C42 | C44 | C45 | 118.6° | 109.4° |
| C42 | C44 | H61 | 107.1° | 109.4° |
| C42 | C44 | H62 | 107.1° | 109.5° |
| O11 | C43 | N10 | 124.2° | 120.2° |
| C45 | C44 | H61 | 107.2° | 109.4° |
| C45 | C44 | H62 | 107.2° | 109.5° |
| C44 | C45 | C46 | 119.9° | 119.9° |
| C44 | C45 | C50 | 119.3° | 119.8° |
| H61 | C44 | H62 | 109.5° | 109.5° |
| C46 | C45 | C50 | 120.8° | 120.3° |
| C45 | C46 | C47 | 119.3° | 120.1° |
| C45 | C46 | H63 | 120.3° | 119.9° |
| C45 | C50 | C49 | 119.5° | 120.1° |
| C45 | C50 | H66 | 120.2° | 120.0° |
| C47 | C46 | H63 | 120.3° | 119.9° |
| C46 | C47 | C48 | 120.4° | 119.9° |
| C46 | C47 | H64 | 119.8° | 120.1° |
| C48 | C47 | H64 | 119.8° | 120.1° |
| C47 | C48 | C49 | 119.5° | 119.8° |
| C47 | C48 | C55 | 121.2° | 120.1° |
| C49 | C48 | C55 | 119.2° | 120.1° |
| C48 | C49 | C50 | 120.4° | 119.9° |
| C48 | C49 | H65 | 119.8° | 120.1° |
| C48 | C55 | C54 | 119.8° | 120.1° |
| C48 | C55 | C56 | 121.2° | 120.1° |
| C50 | C49 | H65 | 119.8° | 120.1° |
| C49 | C50 | H66 | 120.3° | 119.9° |
| C52 | C51 | C56 | 120.3° | 120.2° |
| C52 | C51 | H67 | 119.9° | 119.9° |
| C51 | C52 | C53 | 119.3° | 120.2° |
| C51 | C52 | H68 | 120.3° | 119.9° |
| C56 | C51 | H67 | 119.8° | 119.9° |
| C51 | C56 | C55 | 120.3° | 119.8° |
| C51 | C56 | H71 | 119.8° | 120.1° |
| C53 | C52 | H68 | 120.4° | 119.9° |
| C52 | C53 | C54 | 120.3° | 120.2° |
| C52 | C53 | H69 | 119.9° | 119.9° |
| C54 | C53 | H69 | 119.8° | 119.9° |
| C53 | C54 | C55 | 120.6° | 119.9° |
| C53 | C54 | H70 | 119.7° | 120.1° |
| C55 | C54 | H70 | 119.7° | 120.1° |
| C54 | C55 | C56 | 119.0° | 119.8° |
| C55 | C56 | H71 | 119.8° | 120.1° |
| O12 | C59 | C58 | 119.5° | 120.3° |
| O12 | C59 | N4 | 119.3° | 119.8° |
| C59 | C58 | C60 | 114.1° | 110.9° |
| C59 | C58 | N10 | 113.8° | 109.5° |
| C59 | C58 | H75 | 103.3° | 109.2° |
| C58 | C59 | N4 | 121.2° | 119.9° |
| C60 | C58 | N10 | 116.1° | 109.6° |
| C58 | C60 | C61 | 111.3° | 109.5° |
| C60 | C58 | H75 | 103.4° | 109.0° |
| C58 | C60 | H76 | 109.0° | 109.5° |
| C58 | C60 | H77 | 109.0° | 109.5° |
| C58 | N10 | C57 | 112.4° | 119.8° |
| N10 | C58 | H75 | 103.9° | 108.6° |
| C58 | N10 | C43 | 124.7° | 117.2° |
| C60 | C61 | C62 | 112.1° | 109.5° |
| C61 | C60 | H76 | 109.0° | 109.4° |
| C61 | C60 | H77 | 109.0° | 109.5° |
| C60 | C61 | H78 | 108.8° | 109.4° |
| C60 | C61 | H79 | 108.8° | 109.5° |
| O13 | C62 | C61 | 123.1° | 120.0° |
| O13 | C62 | O14 | 124.3° | 120.0° |
| N10 | C57 | H72 | 109.5° | 109.4° |
| N10 | C57 | H73 | 109.4° | 109.5° |
| N10 | C57 | H74 | 109.5° | 109.5° |
| C57 | N10 | C43 | 122.9° | 123.0° |
| C61 | C62 | O14 | 112.6° | 120.0° |
| C62 | C61 | H78 | 108.8° | 109.5° |
| C62 | C61 | H79 | 108.8° | 109.5° |
| C62 | O14 | H80 | 109.5° | 117.0° |
| H72 | C57 | H73 | 109.5° | 109.5° |
| H72 | C57 | H74 | 109.5° | 109.5° |
| H73 | C57 | H74 | 109.5° | 109.5° |
| H76 | C60 | H77 | 109.5° | 109.4° |
| H78 | C61 | H79 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.0° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.1° |
| O1 | C1 | N1 | C3 | 2.8° | 0.0° |
| O1 | C1 | N1 | H4 | 177.2° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 119.9° | 119.9° |
| C2 | C1 | N1 | C3 | 178.2° | 179.7° |
| C2 | C1 | N1 | H4 | 1.8° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.0° | 179.7° |
| H2 | C2 | C1 | N1 | 59.0° | 59.7° |
| H3 | C2 | C1 | N1 | 60.9° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 121.4° | 120.0° |
| N1 | C3 | C4 | H5 | 119.3° | 120.0° |
| N1 | C3 | C5 | H5 | 116.8° | 120.0° |
| N1 | C3 | C4 | O2 | 66.5° | 20.0° |
| N1 | C3 | C5 | C6 | 55.2° | 65.0° |
| N1 | C3 | C5 | H6 | 65.4° | 55.0° |
| N1 | C3 | C5 | H7 | 175.8° | 175.0° |
| N1 | C3 | C4 | N2 | 113.8° | 160.0° |
| H4 | N1 | C3 | C4 | 69.4° | 120.0° |
| H4 | N1 | C3 | C5 | 55.8° | 120.0° |
| H4 | N1 | C3 | H5 | 171.9° | 0.0° |
| C4 | C3 | C5 | H5 | 119.4° | 120.0° |
| C3 | C4 | O2 | N2 | 179.7° | 180.0° |
| C4 | C3 | C5 | C6 | 178.9° | 175.0° |
| C4 | C3 | C5 | H6 | 58.3° | 65.0° |
| C4 | C3 | C5 | H7 | 60.4° | 55.1° |
| C3 | C4 | N2 | C12 | 179.4° | 180.0° |
| C3 | C4 | N2 | H13 | 0.6° | 0.0° |
| C4 | C3 | N1 | C1 | 110.6° | 60.0° |
| C5 | C3 | C4 | O2 | 54.9° | 100.0° |
| C3 | C5 | C6 | H6 | 120.6° | 120.0° |
| C3 | C5 | C6 | H7 | 120.6° | 119.9° |
| C3 | C5 | H6 | H7 | 118.0° | 120.0° |
| C3 | C5 | C6 | C7 | 77.3° | 90.1° |
| C3 | C5 | C6 | C8 | 103.3° | 90.3° |
| C5 | C3 | N1 | C1 | 124.2° | 60.0° |
| C5 | C3 | C4 | N2 | 124.8° | 80.0° |
| H5 | C3 | C4 | O2 | 174.2° | 140.0° |
| H5 | C3 | C5 | C6 | 61.6° | 55.0° |
| H5 | C3 | C5 | H6 | 177.7° | 175.0° |
| H5 | C3 | C5 | H7 | 59.0° | 65.0° |
| H5 | C3 | N1 | C1 | 8.1° | 180.0° |
| H5 | C3 | C4 | N2 | 5.4° | 40.0° |
| O2 | C4 | N2 | C12 | 1.0° | 0.0° |
| O2 | C4 | N2 | H13 | 179.0° | 180.0° |
| C6 | C5 | H6 | H7 | 118.1° | 120.0° |
| C5 | C6 | C7 | C8 | 179.5° | 179.7° |
| C5 | C6 | C7 | C9 | 179.8° | 180.0° |
| C5 | C6 | C7 | H8 | 0.2° | 0.1° |
| C5 | C6 | C8 | C10 | 179.8° | 180.0° |
| C5 | C6 | C8 | H9 | 0.2° | 0.0° |
| H6 | C5 | C6 | C7 | 43.4° | 30.0° |
| H6 | C5 | C6 | C8 | 136.1° | 149.7° |
| H7 | C5 | C6 | C7 | 162.1° | 150.0° |
| H7 | C5 | C6 | C8 | 17.3° | 29.6° |
| C6 | C7 | C9 | H8 | 180.0° | 179.9° |
| C7 | C6 | C8 | C10 | 0.8° | 0.3° |
| C7 | C6 | C8 | H9 | 179.3° | 179.7° |
| C6 | C7 | C9 | C11 | 0.5° | 0.0° |
| C6 | C7 | C9 | H10 | 179.5° | 179.9° |
| C8 | C6 | C7 | C9 | 0.4° | 0.3° |
| C8 | C6 | C7 | H8 | 179.6° | 179.7° |
| C6 | C8 | C10 | H9 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.3° | 0.0° |
| C6 | C8 | C10 | H11 | 179.7° | 180.0° |
| C7 | C9 | C11 | H10 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 1.0° | 0.3° |
| C7 | C9 | C11 | H12 | 179.1° | 180.0° |
| H8 | C7 | C9 | C11 | 179.5° | 180.0° |
| H8 | C7 | C9 | H10 | 0.5° | 0.0° |
| C8 | C10 | C11 | C9 | 0.6° | 0.3° |
| C8 | C10 | C11 | H11 | 180.0° | 180.0° |
| C8 | C10 | C11 | H12 | 179.5° | 180.0° |
| H9 | C8 | C10 | C11 | 179.7° | 180.0° |
| H9 | C8 | C10 | H11 | 0.3° | 0.0° |
| C9 | C11 | C10 | H12 | 180.0° | 179.7° |
| C9 | C11 | C10 | H11 | 179.5° | 179.8° |
| H10 | C9 | C11 | C10 | 179.0° | 179.8° |
| H10 | C9 | C11 | H12 | 0.9° | 0.0° |
| H11 | C10 | C11 | H12 | 0.5° | 0.0° |
| C12 | N2 | H13 | C4 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 122.3° | 119.9° |
| N2 | C12 | C13 | H14 | 120.4° | 120.0° |
| N2 | C12 | C14 | H14 | 118.1° | 120.0° |
| N2 | C12 | C13 | O3 | 31.6° | 15.6° |
| N2 | C12 | C14 | C15 | 63.5° | 65.1° |
| N2 | C12 | C14 | C16 | 63.4° | 54.9° |
| N2 | C12 | C14 | H15 | 179.7° | 174.9° |
| N2 | C12 | C13 | N3 | 148.7° | 164.3° |
| H13 | N2 | C12 | C13 | 70.1° | 37.3° |
| H13 | N2 | C12 | C14 | 52.7° | 82.7° |
| H13 | N2 | C12 | H14 | 170.1° | 157.3° |
| C13 | C12 | C14 | H14 | 117.5° | 120.1° |
| C12 | C13 | O3 | N3 | 179.6° | 180.0° |
| C13 | C12 | C14 | C15 | 172.1° | 174.9° |
| C13 | C12 | C14 | C16 | 61.0° | 65.1° |
| C13 | C12 | C14 | H15 | 55.3° | 54.9° |
| C12 | C13 | N3 | C17 | 179.5° | 174.7° |
| C12 | C13 | N3 | H22 | 0.5° | 5.4° |
| C13 | C12 | N2 | C4 | 109.9° | 142.7° |
| C14 | C12 | C13 | O3 | 90.7° | 104.3° |
| C12 | C14 | C15 | C16 | 129.4° | 120.0° |
| C12 | C14 | C15 | H15 | 116.7° | 119.9° |
| C12 | C14 | C16 | H15 | 116.1° | 120.0° |
| C12 | C14 | C15 | H16 | 180.0° | 60.0° |
| C12 | C14 | C15 | H17 | 60.0° | 60.1° |
| C12 | C14 | C15 | H18 | 60.0° | 179.9° |
| C12 | C14 | C16 | H19 | 180.0° | 63.6° |
| C12 | C14 | C16 | H20 | 60.0° | 176.4° |
| C12 | C14 | C16 | H21 | 60.0° | 56.4° |
| C14 | C12 | N2 | C4 | 127.3° | 97.3° |
| C14 | C12 | C13 | N3 | 88.9° | 75.7° |
| H14 | C12 | C13 | O3 | 152.0° | 135.6° |
| H14 | C12 | C14 | C15 | 54.6° | 54.8° |
| H14 | C12 | C14 | C16 | 178.5° | 174.8° |
| H14 | C12 | C14 | H15 | 62.2° | 65.1° |
| H14 | C12 | N2 | C4 | 9.9° | 22.7° |
| H14 | C12 | C13 | N3 | 28.4° | 44.4° |
| O3 | C13 | N3 | C17 | 0.9° | 5.4° |
| O3 | C13 | N3 | H22 | 179.1° | 174.5° |
| C15 | C14 | C16 | H15 | 113.9° | 120.0° |
| C14 | C15 | H16 | H17 | 120.0° | 120.0° |
| C14 | C15 | H16 | H18 | 120.0° | 119.9° |
| C14 | C15 | H17 | H18 | 120.0° | 119.9° |
| C15 | C14 | C16 | H19 | 50.0° | 176.4° |
| C15 | C14 | C16 | H20 | 70.0° | 56.4° |
| C15 | C14 | C16 | H21 | 170.0° | 63.6° |
| C16 | C14 | C15 | H16 | 50.6° | 180.0° |
| C16 | C14 | C15 | H17 | 170.6° | 60.0° |
| C16 | C14 | C15 | H18 | 69.4° | 60.0° |
| C14 | C16 | H19 | H20 | 120.0° | 120.0° |
| C14 | C16 | H19 | H21 | 120.0° | 120.0° |
| C14 | C16 | H20 | H21 | 120.0° | 120.0° |
| H15 | C14 | C15 | H16 | 63.3° | 59.9° |
| H15 | C14 | C15 | H17 | 56.7° | 180.0° |
| H15 | C14 | C15 | H18 | 176.7° | 60.0° |
| H15 | C14 | C16 | H19 | 63.9° | 56.4° |
| H15 | C14 | C16 | H20 | 176.1° | 63.6° |
| H15 | C14 | C16 | H21 | 56.1° | 176.4° |
| H16 | C15 | H17 | H18 | 120.0° | 120.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| C17 | N3 | H22 | C13 | 180.0° | 179.9° |
| N3 | C17 | C18 | C19 | 121.8° | 120.1° |
| N3 | C17 | C18 | H23 | 119.2° | 120.4° |
| N3 | C17 | C19 | H23 | 117.0° | 118.9° |
| N3 | C17 | C18 | O4 | 169.3° | 84.1° |
| N3 | C17 | C19 | C20 | 50.3° | 43.2° |
| N3 | C17 | C19 | H24 | 70.5° | 163.9° |
| N3 | C17 | C19 | H25 | 171.0° | 77.2° |
| N3 | C17 | C18 | N5 | 12.1° | 96.0° |
| H22 | N3 | C17 | C18 | 116.1° | 25.1° |
| H22 | N3 | C17 | C19 | 9.0° | 95.4° |
| H22 | N3 | C17 | H23 | 125.3° | 146.2° |
| C18 | C17 | C19 | H23 | 119.1° | 120.8° |
| C17 | C18 | O4 | N5 | 178.7° | 179.9° |
| C18 | C17 | C19 | C20 | 174.1° | 77.1° |
| C18 | C17 | C19 | H24 | 53.3° | 43.6° |
| C18 | C17 | C19 | H25 | 65.1° | 162.5° |
| C17 | C18 | N5 | C21 | 179.2° | 3.4° |
| C17 | C18 | N5 | H29 | 0.7° | 176.7° |
| C18 | C17 | N3 | C13 | 63.9° | 155.0° |
| C19 | C17 | C18 | O4 | 68.9° | 35.9° |
| C17 | C19 | C20 | H24 | 120.7° | 120.6° |
| C17 | C19 | C20 | H25 | 120.8° | 120.2° |
| C17 | C19 | H24 | H25 | 117.6° | 119.0° |
| C17 | C19 | C20 | N4 | 56.2° | 179.8° |
| C17 | C19 | C20 | H26 | 64.9° | 61.3° |
| C17 | C19 | C20 | H27 | 177.3° | 60.5° |
| C19 | C17 | N3 | C13 | 171.0° | 84.6° |
| C19 | C17 | C18 | N5 | 109.7° | 144.0° |
| H23 | C17 | C18 | O4 | 50.1° | 155.5° |
| H23 | C17 | C19 | C20 | 66.8° | 162.1° |
| H23 | C17 | C19 | H24 | 172.5° | 77.2° |
| H23 | C17 | C19 | H25 | 54.0° | 41.7° |
| H23 | C17 | N3 | C13 | 54.7° | 33.8° |
| H23 | C17 | C18 | N5 | 131.3° | 24.4° |
| O4 | C18 | N5 | C21 | 2.2° | 176.6° |
| O4 | C18 | N5 | H29 | 177.9° | 3.4° |
| C20 | C19 | H24 | H25 | 117.6° | 119.6° |
| C19 | C20 | N4 | H26 | 121.1° | 120.3° |
| C19 | C20 | N4 | H27 | 121.1° | 120.0° |
| C19 | C20 | H26 | H27 | 116.5° | 122.0° |
| C19 | C20 | N4 | H28 | 114.9° | 106.6° |
| C19 | C20 | N4 | C59 | 65.1° | 74.2° |
| H24 | C19 | C20 | N4 | 176.9° | 59.1° |
| H24 | C19 | C20 | H26 | 55.8° | 178.1° |
| H24 | C19 | C20 | H27 | 62.0° | 60.1° |
| H25 | C19 | C20 | N4 | 64.6° | 60.1° |
| H25 | C19 | C20 | H26 | 174.3° | 58.9° |
| H25 | C19 | C20 | H27 | 56.5° | 179.3° |
| N4 | C20 | H26 | H27 | 116.4° | 119.2° |
| C20 | N4 | H28 | C59 | 180.0° | 179.1° |
| C20 | N4 | C59 | O12 | 1.5° | 4.8° |
| C20 | N4 | C59 | C58 | 177.6° | 176.1° |
| H26 | C20 | N4 | H28 | 6.2° | 133.1° |
| H26 | C20 | N4 | C59 | 173.8° | 46.1° |
| H27 | C20 | N4 | H28 | 124.0° | 13.3° |
| H27 | C20 | N4 | C59 | 56.0° | 165.9° |
| H28 | N4 | C59 | O12 | 178.5° | 174.4° |
| H28 | N4 | C59 | C58 | 2.4° | 4.7° |
| C21 | N5 | H29 | C18 | 180.0° | 179.9° |
| N5 | C21 | C22 | C23 | 133.9° | 126.3° |
| N5 | C21 | C22 | H30 | 111.9° | 117.0° |
| N5 | C21 | C23 | H30 | 116.4° | 118.0° |
| N5 | C21 | C22 | O5 | 163.7° | 6.1° |
| N5 | C21 | C23 | O6 | 41.6° | 55.9° |
| N5 | C21 | C23 | C24 | 77.7° | 175.9° |
| N5 | C21 | C23 | H31 | 161.7° | 64.1° |
| N5 | C21 | C22 | N6 | 17.6° | 173.4° |
| H29 | N5 | C21 | C22 | 108.8° | 116.2° |
| H29 | N5 | C21 | C23 | 23.9° | 118.1° |
| H29 | N5 | C21 | H30 | 139.8° | 0.3° |
| C22 | C21 | C23 | H30 | 114.3° | 116.6° |
| C21 | C22 | O5 | N6 | 178.7° | 179.5° |
| C22 | C21 | C23 | O6 | 87.7° | 178.7° |
| C22 | C21 | C23 | C24 | 153.0° | 58.7° |
| C22 | C21 | C23 | H31 | 32.4° | 61.3° |
| C21 | C22 | N6 | C25 | 179.3° | 167.9° |
| C21 | C22 | N6 | H36 | 0.7° | 11.8° |
| C22 | C21 | N5 | C18 | 71.2° | 63.7° |
| C23 | C21 | C22 | O5 | 62.5° | 120.1° |
| C21 | C23 | O6 | C24 | 121.1° | 120.0° |
| C21 | C23 | O6 | H31 | 119.1° | 120.1° |
| C21 | C23 | C24 | H31 | 120.5° | 120.0° |
| C21 | C23 | O6 | H32 | 180.0° | 55.2° |
| C21 | C23 | C24 | H33 | 180.0° | 48.0° |
| C21 | C23 | C24 | H34 | 60.0° | 168.0° |
| C21 | C23 | C24 | H35 | 60.0° | 72.0° |
| C23 | C21 | N5 | C18 | 156.2° | 62.0° |
| C23 | C21 | C22 | N6 | 116.2° | 60.3° |
| H30 | C21 | C22 | O5 | 51.8° | 123.1° |
| H30 | C21 | C23 | O6 | 158.0° | 62.1° |
| H30 | C21 | C23 | C24 | 38.7° | 57.9° |
| H30 | C21 | C23 | H31 | 81.9° | 177.9° |
| H30 | C21 | N5 | C18 | 40.2° | 179.7° |
| H30 | C21 | C22 | N6 | 129.5° | 56.4° |
| O5 | C22 | N6 | C25 | 0.6° | 11.6° |
| O5 | C22 | N6 | H36 | 179.4° | 168.7° |
| O6 | C23 | C24 | H31 | 120.7° | 120.0° |
| O6 | C23 | C24 | H33 | 61.3° | 72.0° |
| O6 | C23 | C24 | H34 | 178.7° | 48.0° |
| O6 | C23 | C24 | H35 | 58.7° | 168.0° |
| C24 | C23 | O6 | H32 | 58.9° | 64.7° |
| C23 | C24 | H33 | H34 | 120.0° | 119.9° |
| C23 | C24 | H33 | H35 | 120.0° | 119.9° |
| C23 | C24 | H34 | H35 | 120.0° | 119.9° |
| H31 | C23 | O6 | H32 | 60.9° | 175.3° |
| H31 | C23 | C24 | H33 | 59.5° | 168.0° |
| H31 | C23 | C24 | H34 | 60.5° | 72.0° |
| H31 | C23 | C24 | H35 | 179.5° | 48.0° |
| H33 | C24 | H34 | H35 | 119.9° | 120.1° |
| C25 | N6 | H36 | C22 | 180.0° | 179.7° |
| N6 | C25 | C26 | C27 | 121.2° | 119.4° |
| N6 | C25 | C26 | H37 | 117.8° | 120.4° |
| N6 | C25 | C27 | H37 | 121.0° | 120.0° |
| N6 | C25 | C26 | O7 | 53.7° | 19.5° |
| N6 | C25 | C27 | O8 | 54.1° | 65.0° |
| N6 | C25 | C27 | C28 | 178.7° | 55.0° |
| N6 | C25 | C27 | H38 | 64.2° | 175.0° |
| N6 | C25 | C26 | N7 | 127.1° | 161.8° |
| H36 | N6 | C25 | C26 | 79.0° | 95.6° |
| H36 | N6 | C25 | C27 | 43.8° | 24.3° |
| H36 | N6 | C25 | H37 | 164.0° | 144.1° |
| C26 | C25 | C27 | H37 | 121.0° | 120.2° |
| C25 | C26 | O7 | N7 | 179.3° | 178.6° |
| C26 | C25 | C27 | O8 | 172.0° | 54.8° |
| C26 | C25 | C27 | C28 | 63.4° | 174.8° |
| C26 | C25 | C27 | H38 | 53.8° | 65.2° |
| C25 | C26 | N7 | C29 | 179.5° | 173.7° |
| C25 | C26 | N7 | H43 | 0.5° | 7.6° |
| C26 | C25 | N6 | C22 | 101.0° | 84.7° |
| C27 | C25 | C26 | O7 | 67.6° | 138.9° |
| C25 | C27 | O8 | C28 | 126.0° | 120.0° |
| C25 | C27 | O8 | H38 | 117.3° | 120.0° |
| C25 | C27 | C28 | H38 | 117.1° | 120.0° |
| C25 | C27 | O8 | H39 | 180.0° | 180.0° |
| C25 | C27 | C28 | H40 | 180.0° | 180.0° |
| C25 | C27 | C28 | H41 | 60.0° | 60.0° |
| C25 | C27 | C28 | H42 | 60.0° | 60.0° |
| C27 | C25 | N6 | C22 | 136.1° | 155.4° |
| C27 | C25 | C26 | N7 | 111.7° | 42.4° |
| H37 | C25 | C26 | O7 | 171.5° | 100.9° |
| H37 | C25 | C27 | O8 | 67.0° | 175.0° |
| H37 | C25 | C27 | C28 | 57.6° | 65.0° |
| H37 | C25 | C27 | H38 | 174.8° | 55.0° |
| H37 | C25 | N6 | C22 | 16.0° | 35.5° |
| H37 | C25 | C26 | N7 | 9.3° | 77.7° |
| O7 | C26 | N7 | C29 | 0.2° | 7.7° |
| O7 | C26 | N7 | H43 | 179.8° | 171.0° |
| O8 | C27 | C28 | H38 | 117.6° | 120.0° |
| O8 | C27 | C28 | H40 | 54.7° | 60.0° |
| O8 | C27 | C28 | H41 | 174.7° | 180.0° |
| O8 | C27 | C28 | H42 | 65.3° | 60.0° |
| C28 | C27 | O8 | H39 | 54.0° | 60.0° |
| C27 | C28 | H40 | H41 | 120.0° | 120.0° |
| C27 | C28 | H40 | H42 | 120.0° | 120.0° |
| C27 | C28 | H41 | H42 | 120.0° | 120.0° |
| H38 | C27 | O8 | H39 | 62.7° | 60.0° |
| H38 | C27 | C28 | H40 | 62.9° | 60.0° |
| H38 | C27 | C28 | H41 | 57.1° | 60.0° |
| H38 | C27 | C28 | H42 | 177.1° | 180.0° |
| H40 | C28 | H41 | H42 | 120.0° | 119.9° |
| C29 | N7 | H43 | C26 | 180.0° | 178.7° |
| N7 | C29 | C30 | C31 | 122.1° | 122.7° |
| N7 | C29 | C30 | H44 | 116.2° | 117.5° |
| N7 | C29 | C31 | H44 | 119.0° | 117.9° |
| N7 | C29 | C30 | O9 | 43.7° | 24.6° |
| N7 | C29 | C31 | C32 | 174.9° | 65.0° |
| N7 | C29 | C31 | H45 | 53.9° | 55.0° |
| N7 | C29 | C31 | H46 | 64.0° | 175.0° |
| N7 | C29 | C30 | N8 | 134.9° | 154.8° |
| H43 | N7 | C29 | C30 | 93.3° | 108.0° |
| H43 | N7 | C29 | C31 | 33.1° | 129.0° |
| H43 | N7 | C29 | H44 | 151.4° | 10.5° |
| C30 | C29 | C31 | H44 | 121.6° | 120.2° |
| C29 | C30 | O9 | N8 | 178.6° | 179.5° |
| C30 | C29 | C31 | C32 | 65.7° | 173.1° |
| C30 | C29 | C31 | H45 | 173.2° | 66.9° |
| C30 | C29 | C31 | H46 | 55.3° | 53.1° |
| C29 | C30 | N8 | C38 | 179.8° | 7.0° |
| C29 | C30 | N8 | C39 | 1.4° | 171.8° |
| C30 | C29 | N7 | C26 | 86.7° | 70.8° |
| C31 | C29 | C30 | O9 | 78.4° | 98.1° |
| C29 | C31 | C32 | H45 | 121.0° | 120.0° |
| C29 | C31 | C32 | H46 | 121.1° | 120.0° |
| C29 | C31 | H45 | H46 | 116.7° | 120.0° |
| C29 | C31 | C32 | C33 | 98.1° | 90.0° |
| C29 | C31 | C32 | C34 | 83.2° | 90.3° |
| C31 | C29 | N7 | C26 | 146.9° | 52.3° |
| C31 | C29 | C30 | N8 | 103.0° | 82.5° |
| H44 | C29 | C30 | O9 | 159.9° | 142.1° |
| H44 | C29 | C31 | C32 | 55.9° | 52.9° |
| H44 | C29 | C31 | H45 | 65.1° | 172.9° |
| H44 | C29 | C31 | H46 | 177.0° | 67.1° |
| H44 | C29 | N7 | C26 | 28.6° | 170.8° |
| H44 | C29 | C30 | N8 | 18.7° | 37.4° |
| O9 | C30 | N8 | C38 | 1.2° | 173.5° |
| O9 | C30 | N8 | C39 | 180.0° | 7.6° |
| C32 | C31 | H45 | H46 | 116.6° | 120.0° |
| C31 | C32 | C33 | C34 | 178.7° | 179.7° |
| C31 | C32 | C33 | C35 | 179.7° | 180.0° |
| C31 | C32 | C33 | H47 | 0.3° | 0.1° |
| C31 | C32 | C34 | C36 | 179.8° | 180.0° |
| C31 | C32 | C34 | H48 | 0.2° | 0.0° |
| H45 | C31 | C32 | C33 | 140.8° | 30.0° |
| H45 | C31 | C32 | C34 | 37.9° | 149.7° |
| H46 | C31 | C32 | C33 | 23.0° | 150.0° |
| H46 | C31 | C32 | C34 | 155.8° | 29.7° |
| C32 | C33 | C35 | H47 | 180.0° | 179.9° |
| C33 | C32 | C34 | C36 | 1.1° | 0.3° |
| C33 | C32 | C34 | H48 | 178.9° | 179.7° |
| C32 | C33 | C35 | C37 | 0.5° | 0.0° |
| C32 | C33 | C35 | H49 | 179.5° | 179.9° |
| C34 | C32 | C33 | C35 | 0.9° | 0.3° |
| C34 | C32 | C33 | H47 | 179.1° | 179.8° |
| C32 | C34 | C36 | H48 | 180.0° | 180.0° |
| C32 | C34 | C36 | C37 | 0.8° | 0.1° |
| C32 | C34 | C36 | H50 | 179.2° | 180.0° |
| C33 | C35 | C37 | H49 | 180.0° | 179.9° |
| C33 | C35 | C37 | C36 | 0.2° | 0.2° |
| C33 | C35 | C37 | H51 | 179.8° | 180.0° |
| H47 | C33 | C35 | C37 | 179.5° | 180.0° |
| H47 | C33 | C35 | H49 | 0.5° | 0.0° |
| C34 | C36 | C37 | C35 | 0.3° | 0.2° |
| C34 | C36 | C37 | H50 | 180.0° | 179.9° |
| C34 | C36 | C37 | H51 | 179.7° | 180.0° |
| H48 | C34 | C36 | C37 | 179.2° | 180.0° |
| H48 | C34 | C36 | H50 | 0.8° | 0.1° |
| C35 | C37 | C36 | H51 | 180.0° | 179.8° |
| C35 | C37 | C36 | H50 | 179.7° | 179.7° |
| H49 | C35 | C37 | C36 | 179.8° | 179.8° |
| H49 | C35 | C37 | H51 | 0.2° | 0.0° |
| H50 | C36 | C37 | H51 | 0.3° | 0.1° |
| C38 | N8 | C39 | C30 | 178.8° | 178.9° |
| N8 | C38 | H52 | H53 | 120.0° | 119.9° |
| N8 | C38 | H52 | H54 | 120.0° | 120.0° |
| N8 | C38 | H53 | H54 | 120.0° | 120.1° |
| C38 | N8 | C39 | C40 | 62.2° | 14.8° |
| C38 | N8 | C39 | C41 | 70.8° | 105.2° |
| C38 | N8 | C39 | H55 | 175.2° | 134.6° |
| C39 | N8 | C38 | H52 | 180.0° | 178.9° |
| C39 | N8 | C38 | H53 | 60.0° | 61.2° |
| C39 | N8 | C38 | H54 | 60.0° | 58.9° |
| N8 | C39 | C40 | C41 | 134.4° | 119.6° |
| N8 | C39 | C40 | H55 | 113.2° | 119.7° |
| N8 | C39 | C41 | H55 | 114.3° | 120.2° |
| N8 | C39 | C40 | H56 | 180.0° | 60.0° |
| N8 | C39 | C40 | H57 | 60.0° | 180.0° |
| N8 | C39 | C40 | H58 | 60.0° | 60.0° |
| N8 | C39 | C41 | O10 | 135.0° | 22.7° |
| N8 | C39 | C41 | N9 | 44.9° | 158.7° |
| H52 | C38 | H53 | H54 | 120.0° | 120.0° |
| H52 | C38 | N8 | C30 | 1.1° | 0.1° |
| H53 | C38 | N8 | C30 | 121.1° | 120.0° |
| H54 | C38 | N8 | C30 | 118.9° | 120.0° |
| C40 | C39 | C41 | H55 | 112.4° | 120.6° |
| C39 | C40 | H56 | H57 | 120.0° | 120.0° |
| C39 | C40 | H56 | H58 | 120.0° | 120.0° |
| C39 | C40 | H57 | H58 | 120.0° | 119.9° |
| C40 | C39 | C41 | O10 | 1.7° | 141.9° |
| C40 | C39 | N8 | C30 | 116.6° | 164.1° |
| C40 | C39 | C41 | N9 | 178.2° | 39.5° |
| C41 | C39 | C40 | H56 | 45.6° | 59.6° |
| C41 | C39 | C40 | H57 | 165.6° | 60.4° |
| C41 | C39 | C40 | H58 | 74.3° | 179.6° |
| C39 | C41 | O10 | N9 | 179.9° | 178.6° |
| C39 | C41 | N9 | C42 | 179.8° | 174.7° |
| C39 | C41 | N9 | H59 | 0.2° | 6.8° |
| C41 | C39 | N8 | C30 | 110.4° | 75.9° |
| H55 | C39 | C40 | H56 | 66.8° | 179.7° |
| H55 | C39 | C40 | H57 | 53.2° | 60.2° |
| H55 | C39 | C40 | H58 | 173.2° | 59.7° |
| H55 | C39 | C41 | O10 | 110.7° | 97.5° |
| H55 | C39 | N8 | C30 | 3.7° | 44.3° |
| H55 | C39 | C41 | N9 | 69.4° | 81.1° |
| H56 | C40 | H57 | H58 | 120.0° | 120.1° |
| O10 | C41 | N9 | C42 | 0.1° | 6.7° |
| O10 | C41 | N9 | H59 | 179.9° | 171.8° |
| C42 | N9 | H59 | C41 | 180.0° | 178.4° |
| N9 | C42 | C43 | C44 | 133.0° | 123.1° |
| N9 | C42 | C43 | H60 | 113.4° | 117.2° |
| N9 | C42 | C44 | H60 | 113.2° | 118.0° |
| N9 | C42 | C43 | O11 | 32.7° | 36.8° |
| N9 | C42 | C44 | C45 | 43.7° | 65.0° |
| N9 | C42 | C44 | H61 | 77.6° | 55.0° |
| N9 | C42 | C44 | H62 | 165.0° | 175.0° |
| N9 | C42 | C43 | N10 | 148.3° | 143.5° |
| H59 | N9 | C42 | C43 | 107.0° | 105.9° |
| H59 | N9 | C42 | C44 | 27.3° | 131.2° |
| H59 | N9 | C42 | H60 | 140.0° | 12.5° |
| C43 | C42 | C44 | H60 | 113.6° | 120.2° |
| C42 | C43 | O11 | N10 | 179.0° | 179.7° |
| C43 | C42 | C44 | C45 | 176.8° | 173.3° |
| C43 | C42 | C44 | H61 | 55.5° | 66.8° |
| C43 | C42 | C44 | H62 | 61.9° | 53.2° |
| C42 | C43 | N10 | C58 | 178.9° | 165.8° |
| C42 | C43 | N10 | C57 | 1.0° | 13.1° |
| C43 | C42 | N9 | C41 | 73.0° | 72.6° |
| C44 | C42 | C43 | O11 | 100.3° | 86.3° |
| C42 | C44 | C45 | H61 | 121.3° | 119.9° |
| C42 | C44 | C45 | H62 | 121.3° | 120.0° |
| C42 | C44 | H61 | H62 | 115.9° | 120.0° |
| C42 | C44 | C45 | C46 | 45.2° | 90.0° |
| C42 | C44 | C45 | C50 | 134.9° | 90.3° |
| C44 | C42 | N9 | C41 | 152.7° | 50.3° |
| C44 | C42 | C43 | N10 | 78.7° | 93.4° |
| H60 | C42 | C43 | O11 | 146.1° | 154.0° |
| H60 | C42 | C44 | C45 | 69.6° | 53.0° |
| H60 | C42 | C44 | H61 | 169.1° | 173.0° |
| H60 | C42 | C44 | H62 | 51.8° | 67.0° |
| H60 | C42 | N9 | C41 | 40.0° | 169.0° |
| H60 | C42 | C43 | N10 | 34.9° | 26.3° |
| O11 | C43 | N10 | C58 | 0.0° | 14.4° |
| O11 | C43 | N10 | C57 | 179.9° | 166.6° |
| C45 | C44 | H61 | H62 | 115.9° | 120.1° |
| C44 | C45 | C46 | C50 | 179.8° | 179.6° |
| C44 | C45 | C46 | C47 | 179.8° | 179.9° |
| C44 | C45 | C46 | H63 | 0.3° | 0.1° |
| C44 | C45 | C50 | C49 | 179.7° | 179.8° |
| C44 | C45 | C50 | H66 | 0.3° | 0.1° |
| H61 | C44 | C45 | C46 | 166.5° | 29.9° |
| H61 | C44 | C45 | C50 | 13.7° | 149.7° |
| H62 | C44 | C45 | C46 | 76.1° | 150.0° |
| H62 | C44 | C45 | C50 | 103.8° | 29.7° |
| C45 | C46 | C47 | H63 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 0.1° | 0.0° |
| C45 | C46 | C47 | H64 | 179.9° | 179.9° |
| C46 | C45 | C50 | C49 | 0.2° | 0.6° |
| C46 | C45 | C50 | H66 | 179.9° | 179.7° |
| C50 | C45 | C46 | C47 | 0.1° | 0.3° |
| C50 | C45 | C46 | H63 | 179.9° | 179.7° |
| C45 | C50 | C49 | C48 | 0.0° | 0.6° |
| C45 | C50 | C49 | H66 | 180.0° | 179.7° |
| C45 | C50 | C49 | H65 | 180.0° | 179.7° |
| C46 | C47 | C48 | H64 | 180.0° | 179.9° |
| C46 | C47 | C48 | C49 | 0.2° | 0.0° |
| C46 | C47 | C48 | C55 | 179.6° | 179.9° |
| H63 | C46 | C47 | C48 | 179.9° | 180.0° |
| H63 | C46 | C47 | H64 | 0.1° | 0.1° |
| C47 | C48 | C49 | C55 | 179.4° | 179.9° |
| C47 | C48 | C49 | C50 | 0.1° | 0.3° |
| C47 | C48 | C49 | H65 | 179.8° | 180.0° |
| C47 | C48 | C55 | C54 | 35.7° | 180.0° |
| C47 | C48 | C55 | C56 | 144.8° | 0.1° |
| H64 | C47 | C48 | C49 | 179.8° | 179.9° |
| H64 | C47 | C48 | C55 | 0.4° | 0.0° |
| C48 | C49 | C50 | H65 | 180.0° | 179.7° |
| C48 | C49 | C50 | H66 | 180.0° | 179.7° |
| C49 | C48 | C55 | C54 | 143.6° | 0.1° |
| C49 | C48 | C55 | C56 | 35.9° | 180.0° |
| C55 | C48 | C49 | C50 | 179.5° | 179.8° |
| C55 | C48 | C49 | H65 | 0.5° | 0.1° |
| C48 | C55 | C56 | C51 | 179.2° | 180.0° |
| C48 | C55 | C54 | C53 | 178.1° | 179.9° |
| C48 | C55 | C54 | C56 | 179.5° | 179.9° |
| C48 | C55 | C54 | H70 | 1.9° | 0.1° |
| C48 | C55 | C56 | H71 | 0.8° | 0.1° |
| H65 | C49 | C50 | H66 | 0.0° | 0.0° |
| C52 | C51 | C56 | H67 | 180.0° | 179.7° |
| C51 | C52 | C53 | H68 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 1.2° | 0.1° |
| C51 | C52 | C53 | H69 | 178.8° | 180.0° |
| C52 | C51 | C56 | C55 | 0.4° | 0.0° |
| C52 | C51 | C56 | H71 | 179.6° | 180.0° |
| C56 | C51 | C52 | C53 | 0.1° | 0.1° |
| C56 | C51 | C52 | H68 | 179.9° | 180.0° |
| C51 | C56 | C55 | C54 | 0.3° | 0.1° |
| C51 | C56 | C55 | H71 | 180.0° | 179.9° |
| H67 | C51 | C52 | C53 | 179.9° | 179.7° |
| H67 | C51 | C52 | H68 | 0.1° | 0.3° |
| H67 | C51 | C56 | C55 | 179.6° | 179.7° |
| H67 | C51 | C56 | H71 | 0.4° | 0.3° |
| C52 | C53 | C54 | H69 | 180.0° | 179.9° |
| C52 | C53 | C54 | C55 | 1.9° | 0.1° |
| C52 | C53 | C54 | H70 | 178.1° | 180.0° |
| H68 | C52 | C53 | C54 | 178.8° | 180.0° |
| H68 | C52 | C53 | H69 | 1.2° | 0.1° |
| C53 | C54 | C55 | H70 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 1.4° | 0.0° |
| H69 | C53 | C54 | C55 | 178.1° | 179.9° |
| H69 | C53 | C54 | H70 | 1.9° | 0.1° |
| C54 | C55 | C56 | H71 | 179.7° | 180.0° |
| H70 | C54 | C55 | C56 | 178.6° | 180.0° |
| O12 | C59 | C58 | N4 | 179.0° | 179.1° |
| O12 | C59 | C58 | C60 | 23.0° | 140.6° |
| O12 | C59 | C58 | N10 | 113.5° | 19.5° |
| O12 | C59 | C58 | H75 | 134.5° | 99.3° |
| C59 | C58 | C60 | N10 | 135.4° | 121.0° |
| C59 | C58 | C60 | H75 | 111.5° | 120.3° |
| C59 | C58 | N10 | H75 | 111.6° | 119.2° |
| C59 | C58 | C60 | C61 | 123.2° | 174.1° |
| C59 | C58 | N10 | C57 | 139.5° | 124.7° |
| C59 | C58 | C60 | H76 | 116.6° | 54.0° |
| C59 | C58 | C60 | H77 | 2.9° | 65.9° |
| C59 | C58 | N10 | C43 | 40.4° | 56.4° |
| C60 | C58 | N10 | H75 | 112.8° | 119.0° |
| C58 | C60 | C61 | H76 | 120.3° | 120.0° |
| C58 | C60 | C61 | H77 | 120.3° | 120.1° |
| C60 | C58 | N10 | C57 | 84.9° | 113.5° |
| C58 | C60 | C61 | C62 | 160.5° | 180.0° |
| C58 | C60 | H76 | H77 | 119.2° | 120.0° |
| C58 | C60 | C61 | H78 | 40.0° | 60.0° |
| C58 | C60 | C61 | H79 | 79.1° | 59.9° |
| C60 | C58 | C59 | N4 | 156.1° | 40.3° |
| C60 | C58 | N10 | C43 | 95.2° | 65.4° |
| N10 | C58 | C60 | C61 | 12.3° | 65.0° |
| C58 | N10 | C57 | C43 | 179.9° | 178.9° |
| C58 | N10 | C57 | H72 | 180.0° | 178.9° |
| C58 | N10 | C57 | H73 | 60.0° | 61.2° |
| C58 | N10 | C57 | H74 | 60.0° | 58.9° |
| N10 | C58 | C60 | H76 | 108.0° | 175.0° |
| N10 | C58 | C60 | H77 | 132.5° | 55.0° |
| N10 | C58 | C59 | N4 | 67.5° | 161.4° |
| C60 | C61 | C62 | O13 | 20.4° | 0.0° |
| C60 | C61 | C62 | H78 | 120.4° | 120.0° |
| C60 | C61 | C62 | H79 | 120.4° | 120.0° |
| C60 | C61 | C62 | O14 | 158.6° | 180.0° |
| C61 | C60 | C58 | H75 | 125.3° | 53.8° |
| C61 | C60 | H76 | H77 | 119.2° | 119.9° |
| C60 | C61 | H78 | H79 | 118.8° | 119.9° |
| O13 | C62 | C61 | O14 | 179.1° | 179.9° |
| O13 | C62 | C61 | H78 | 140.9° | 120.0° |
| O13 | C62 | C61 | H79 | 100.0° | 120.0° |
| O13 | C62 | O14 | H80 | 0.0° | 0.0° |
| N10 | C57 | H72 | H73 | 120.0° | 120.0° |
| N10 | C57 | H72 | H74 | 120.0° | 120.0° |
| N10 | C57 | H73 | H74 | 120.0° | 120.0° |
| C57 | N10 | C58 | H75 | 27.9° | 5.5° |
| C62 | C61 | C60 | H76 | 79.3° | 60.0° |
| C62 | C61 | C60 | H77 | 40.2° | 60.0° |
| C62 | C61 | H78 | H79 | 118.8° | 120.0° |
| C61 | C62 | O14 | H80 | 179.1° | 180.0° |
| O14 | C62 | C61 | H78 | 38.2° | 59.9° |
| O14 | C62 | C61 | H79 | 81.0° | 60.0° |
| H72 | C57 | H73 | H74 | 120.0° | 120.0° |
| H72 | C57 | N10 | C43 | 0.0° | 0.0° |
| H73 | C57 | N10 | C43 | 119.9° | 119.9° |
| H74 | C57 | N10 | C43 | 120.1° | 120.0° |
| H75 | C58 | C60 | H76 | 5.1° | 66.2° |
| H75 | C58 | C60 | H77 | 114.4° | 173.8° |
| H75 | C58 | C59 | N4 | 44.5° | 79.8° |
| H75 | C58 | N10 | C43 | 152.1° | 175.5° |
| H76 | C60 | C61 | H78 | 160.3° | NaN° |
| H76 | C60 | C61 | H79 | 41.1° | 60.1° |
| H77 | C60 | C61 | H78 | 80.2° | 60.1° |
| H77 | C60 | C61 | H79 | 160.6° | 180.0° |
