PRD_000205
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.48Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C10 | sing | 1.53Å | 1.62Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| CL1 | C14 | sing | 1.74Å | 1.72Å | |
| C10 | O3 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | sing | 1.50Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | O4 | sing | 1.38Å | 1.41Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| N3 | C17 | sing | 1.45Å | 1.48Å | |
| N3 | H22 | sing | 0.98Å | 1.00Å | |
| C17 | C18 | sing | 1.50Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | H23 | sing | 1.10Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.25Å | |
| C19 | C20 | sing | 1.51Å | 1.55Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O6 | doub | 1.21Å | 1.25Å | |
| C20 | N4 | sing | 1.35Å | 1.32Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| N5 | C21 | sing | 1.47Å | 1.47Å | |
| N5 | H28 | sing | 0.98Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | sing | 1.50Å | 1.54Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | O7 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | O8 | sing | 1.36Å | 1.41Å | |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | H31 | sing | 1.08Å | 1.08Å | |
| N6 | C29 | sing | 1.46Å | 1.41Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.52Å | 1.57Å | |
| C29 | C31 | sing | 1.51Å | 1.52Å | |
| C29 | H33 | sing | 1.08Å | 1.10Å | |
| C30 | O9 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.41Å | 1.44Å | Aromatic |
| C34 | O10 | sing | 1.36Å | 1.38Å | |
| C34 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| O10 | H35 | sing | 0.97Å | 0.95Å | |
| C35 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | H36 | sing | 1.08Å | 1.08Å | |
| C36 | H37 | sing | 1.08Å | 1.08Å | |
| N7 | C37 | sing | 1.45Å | 1.43Å | |
| O11 | C40 | sing | 1.37Å | 1.39Å | |
| C40 | C38 | sing | 1.39Å | 1.41Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.43Å | Aromatic |
| C38 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.39Å | 1.43Å | Aromatic |
| C41 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| C41 | C44 | sing | 1.50Å | 1.53Å | |
| C43 | C39 | sing | 1.39Å | 1.41Å | Aromatic |
| C39 | CL2 | sing | 1.73Å | 1.76Å | |
| C45 | O12 | doub | 1.22Å | 1.22Å | |
| C45 | C37 | sing | 1.51Å | 1.56Å | |
| C37 | C44 | sing | 1.53Å | 1.59Å | |
| C44 | O13 | sing | 1.43Å | 1.38Å | |
| N7 | H38 | sing | 0.99Å | 1.00Å | |
| C37 | H39 | sing | 1.11Å | 1.10Å | |
| C38 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | H42 | sing | 1.08Å | 1.08Å | |
| C44 | H43 | sing | 1.10Å | 1.10Å | |
| O13 | H44 | sing | 0.97Å | 0.95Å | |
| N8 | C52 | sing | 1.44Å | 1.47Å | |
| O14 | C46 | sing | 1.36Å | 1.36Å | |
| C46 | C47 | sing | 1.40Å | 1.42Å | Aromatic |
| C46 | C48 | doub | 1.38Å | 1.43Å | Aromatic |
| C47 | C51 | doub | 1.40Å | 1.47Å | Aromatic |
| C48 | C49 | sing | 1.39Å | 1.41Å | Aromatic |
| C49 | O15 | sing | 1.36Å | 1.34Å | |
| C49 | C50 | doub | 1.39Å | 1.42Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.41Å | Aromatic |
| C51 | C52 | sing | 1.50Å | 1.57Å | |
| C52 | C53 | sing | 1.51Å | 1.59Å | |
| C53 | O16 | doub | 1.21Å | 1.27Å | |
| C53 | O17 | sing | 1.34Å | 1.20Å | |
| N8 | H45 | sing | 0.99Å | 1.00Å | |
| C52 | H46 | sing | 1.11Å | 1.10Å | |
| O14 | H47 | sing | 0.97Å | 0.95Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| O15 | H49 | sing | 0.97Å | 0.95Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| O17 | H51 | sing | 0.97Å | 0.95Å | |
| C54 | C55 | sing | 1.53Å | 1.52Å | |
| C54 | C59 | sing | 1.53Å | 1.48Å | |
| C54 | O18 | sing | 1.43Å | 1.44Å | |
| C54 | H52 | sing | 1.09Å | 1.10Å | |
| C55 | C56 | sing | 1.53Å | 1.57Å | |
| C55 | O19 | sing | 1.43Å | 1.41Å | |
| C55 | H53 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.53Å | 1.54Å | |
| C56 | O20 | sing | 1.43Å | 1.43Å | |
| C56 | H54 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.57Å | |
| C57 | O21 | sing | 1.43Å | 1.42Å | |
| C57 | H55 | sing | 1.09Å | 1.10Å | |
| C58 | O22 | sing | 1.43Å | 1.37Å | |
| C58 | H56 | sing | 1.09Å | 1.10Å | |
| C58 | H57 | sing | 1.09Å | 1.10Å | |
| C59 | O21 | sing | 1.43Å | 1.40Å | |
| C59 | H58 | sing | 1.09Å | 1.10Å | |
| O18 | H59 | sing | 0.97Å | 0.95Å | |
| O19 | H60 | sing | 0.97Å | 0.95Å | |
| O20 | H61 | sing | 0.97Å | 0.95Å | |
| O22 | H62 | sing | 0.97Å | 0.95Å | |
| C3 | N2 | sing | 1.35Å | 1.36Å | |
| C9 | N3 | sing | 1.34Å | 1.36Å | |
| O4 | C27 | sing | 1.37Å | 1.41Å | |
| C18 | N5 | sing | 1.35Å | 1.31Å | |
| C22 | N6 | sing | 1.34Å | 1.36Å | |
| C25 | O11 | sing | 1.37Å | 1.41Å | |
| C33 | C47 | sing | 1.48Å | 1.51Å | |
| C30 | N7 | sing | 1.34Å | 1.35Å | |
| C45 | N8 | sing | 1.33Å | 1.34Å | |
| O8 | C59 | sing | 1.43Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 115.8° | 111.0° |
| C1 | N1 | H1 | 107.8° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H4 | 109.4° | 109.5° |
| N1 | C2 | C3 | 107.8° | 109.5° |
| N1 | C2 | C4 | 112.1° | 109.5° |
| C2 | N1 | H1 | 107.9° | 111.0° |
| N1 | C2 | H5 | 109.9° | 109.5° |
| C3 | C2 | C4 | 107.9° | 109.4° |
| C2 | C3 | O1 | 119.7° | 120.0° |
| C3 | C2 | H5 | 109.4° | 109.4° |
| C2 | C3 | N2 | 117.8° | 120.0° |
| C2 | C4 | C5 | 119.8° | 109.5° |
| C4 | C2 | H5 | 109.6° | 109.5° |
| C2 | C4 | H6 | 106.8° | 109.5° |
| C2 | C4 | H7 | 106.8° | 109.5° |
| O1 | C3 | N2 | 122.5° | 120.0° |
| C4 | C5 | C6 | 109.0° | 109.5° |
| C4 | C5 | C7 | 110.6° | 109.5° |
| C5 | C4 | H6 | 106.8° | 109.5° |
| C5 | C4 | H7 | 106.8° | 109.5° |
| C4 | C5 | H8 | 108.8° | 109.5° |
| C6 | C5 | C7 | 109.8° | 109.5° |
| C6 | C5 | H8 | 109.1° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.4° |
| C7 | C5 | H8 | 109.6° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.4° |
| C5 | C7 | H13 | 109.5° | 109.5° |
| C5 | C7 | H14 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H11 | 109.4° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| N2 | C8 | C9 | 111.4° | 109.2° |
| N2 | C8 | C10 | 116.1° | 109.5° |
| C8 | N2 | H15 | 119.7° | 120.0° |
| N2 | C8 | H16 | 106.3° | 109.2° |
| C8 | N2 | C3 | 120.5° | 120.0° |
| C9 | C8 | C10 | 112.0° | 111.4° |
| C8 | C9 | O2 | 118.7° | 118.6° |
| C9 | C8 | H16 | 105.3° | 108.6° |
| C8 | C9 | N3 | 117.5° | 120.5° |
| C8 | C10 | O3 | 108.8° | 109.7° |
| C8 | C10 | C11 | 112.8° | 109.4° |
| C10 | C8 | H16 | 104.7° | 108.9° |
| C8 | C10 | H17 | 107.8° | 109.3° |
| O2 | C9 | N3 | 123.8° | 120.8° |
| CL1 | C14 | C12 | 119.0° | 119.1° |
| CL1 | C14 | C16 | 120.6° | 120.9° |
| O3 | C10 | C11 | 107.9° | 110.1° |
| O3 | C10 | H17 | 110.5° | 109.1° |
| C10 | O3 | H18 | 109.5° | 114.0° |
| C10 | C11 | C12 | 119.5° | 120.2° |
| C10 | C11 | C13 | 120.9° | 119.8° |
| C11 | C10 | H17 | 109.1° | 109.2° |
| C12 | C11 | C13 | 119.1° | 120.0° |
| C11 | C12 | C14 | 119.8° | 119.9° |
| C11 | C12 | H19 | 120.1° | 120.9° |
| C11 | C13 | C15 | 120.7° | 120.4° |
| C11 | C13 | H20 | 119.7° | 119.6° |
| C12 | C14 | C16 | 120.4° | 120.0° |
| C14 | C12 | H19 | 120.1° | 119.3° |
| C13 | C15 | C16 | 119.8° | 119.6° |
| C15 | C13 | H20 | 119.7° | 120.0° |
| C13 | C15 | H21 | 120.1° | 120.2° |
| C14 | C16 | C15 | 120.1° | 120.1° |
| C14 | C16 | O4 | 118.2° | 118.4° |
| C15 | C16 | O4 | 121.1° | 121.4° |
| C16 | C15 | H21 | 120.1° | 120.2° |
| C16 | O4 | C27 | 113.1° | 108.4° |
| H15 | N2 | C3 | 119.8° | 120.0° |
| C17 | N3 | H22 | 119.2° | 117.9° |
| N3 | C17 | C18 | 113.2° | 113.6° |
| N3 | C17 | C19 | 110.4° | 110.0° |
| N3 | C17 | H23 | 107.7° | 108.0° |
| C17 | N3 | C9 | 121.6° | 125.2° |
| H22 | N3 | C9 | 119.2° | 117.0° |
| C18 | C17 | C19 | 111.3° | 109.5° |
| C18 | C17 | H23 | 106.9° | 107.8° |
| C17 | C18 | O5 | 118.2° | 120.2° |
| C17 | C18 | N5 | 118.6° | 119.3° |
| C19 | C17 | H23 | 107.0° | 107.8° |
| C17 | C19 | C20 | 117.4° | 109.5° |
| C17 | C19 | H24 | 107.4° | 109.5° |
| C17 | C19 | H25 | 107.5° | 109.5° |
| O5 | C18 | N5 | 123.2° | 120.6° |
| C20 | C19 | H24 | 107.5° | 109.4° |
| C20 | C19 | H25 | 107.5° | 109.5° |
| C19 | C20 | O6 | 121.6° | 120.0° |
| C19 | C20 | N4 | 115.4° | 120.0° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| O6 | C20 | N4 | 123.0° | 120.0° |
| C20 | N4 | H26 | 120.0° | 120.0° |
| C20 | N4 | H27 | 120.0° | 120.0° |
| H26 | N4 | H27 | 120.0° | 120.0° |
| C21 | N5 | H28 | 118.8° | 119.3° |
| N5 | C21 | C22 | 111.0° | 108.7° |
| N5 | C21 | C23 | 111.0° | 110.0° |
| N5 | C21 | H29 | 109.2° | 109.3° |
| C21 | N5 | C18 | 122.3° | 122.0° |
| H28 | N5 | C18 | 118.9° | 118.7° |
| C22 | C21 | C23 | 108.7° | 109.6° |
| C22 | C21 | H29 | 108.7° | 109.4° |
| C21 | C22 | O7 | 122.7° | 119.3° |
| C21 | C22 | N6 | 112.4° | 122.2° |
| C23 | C21 | H29 | 108.2° | 109.8° |
| C21 | C23 | C24 | 124.0° | 119.7° |
| C21 | C23 | C28 | 118.6° | 120.9° |
| O7 | C22 | N6 | 124.9° | 118.5° |
| C24 | C23 | C28 | 117.4° | 119.3° |
| C23 | C24 | C25 | 121.2° | 119.9° |
| C23 | C24 | H30 | 119.4° | 119.7° |
| C23 | C28 | C27 | 123.6° | 120.2° |
| C23 | C28 | H31 | 118.2° | 119.9° |
| C25 | C24 | H30 | 119.4° | 120.3° |
| C24 | C25 | C26 | 120.3° | 121.2° |
| C24 | C25 | O11 | 124.1° | 118.5° |
| C25 | C26 | O8 | 119.8° | 120.8° |
| C25 | C26 | C27 | 117.8° | 118.2° |
| C26 | C25 | O11 | 115.5° | 120.2° |
| O8 | C26 | C27 | 122.1° | 121.0° |
| C26 | O8 | C59 | 119.8° | 117.0° |
| C26 | C27 | C28 | 119.8° | 120.8° |
| C26 | C27 | O4 | 121.3° | 120.2° |
| C27 | C28 | H31 | 118.2° | 119.9° |
| C28 | C27 | O4 | 118.9° | 119.0° |
| C29 | N6 | H32 | 120.2° | 119.9° |
| N6 | C29 | C30 | 105.5° | 111.0° |
| N6 | C29 | C31 | 126.2° | 111.1° |
| N6 | C29 | H33 | 106.7° | 110.8° |
| C29 | N6 | C22 | 119.7° | 120.7° |
| H32 | N6 | C22 | 120.1° | 119.3° |
| C30 | C29 | C31 | 106.3° | 104.3° |
| C30 | C29 | H33 | 105.0° | 109.6° |
| C29 | C30 | O9 | 117.6° | 118.6° |
| C29 | C30 | N7 | 121.7° | 118.7° |
| C31 | C29 | H33 | 105.4° | 109.9° |
| C29 | C31 | C32 | 115.5° | 117.8° |
| C29 | C31 | C36 | 124.5° | 121.8° |
| O9 | C30 | N7 | 120.7° | 122.6° |
| C32 | C31 | C36 | 119.7° | 120.4° |
| C31 | C32 | C33 | 122.9° | 121.3° |
| C31 | C32 | H34 | 118.6° | 118.1° |
| C31 | C36 | C35 | 118.7° | 119.0° |
| C31 | C36 | H37 | 120.7° | 120.7° |
| C33 | C32 | H34 | 118.6° | 120.5° |
| C32 | C33 | C34 | 117.5° | 117.7° |
| C32 | C33 | C47 | 118.7° | 123.1° |
| C33 | C34 | O10 | 118.2° | 121.3° |
| C33 | C34 | C35 | 119.7° | 120.3° |
| C34 | C33 | C47 | 123.6° | 119.0° |
| O10 | C34 | C35 | 122.1° | 118.4° |
| C34 | O10 | H35 | 109.5° | 114.1° |
| C34 | C35 | C36 | 121.5° | 120.7° |
| C34 | C35 | H36 | 119.2° | 119.5° |
| C36 | C35 | H36 | 119.2° | 119.8° |
| C35 | C36 | H37 | 120.7° | 120.3° |
| N7 | C37 | C45 | 109.9° | 111.4° |
| N7 | C37 | C44 | 109.9° | 112.4° |
| C37 | N7 | H38 | 114.6° | 116.6° |
| N7 | C37 | H39 | 108.6° | 108.0° |
| C37 | N7 | C30 | 130.7° | 127.2° |
| O11 | C40 | C38 | 116.3° | 118.4° |
| O11 | C40 | C39 | 124.1° | 122.1° |
| C40 | O11 | C25 | 119.3° | 109.5° |
| C38 | C40 | C39 | 118.8° | 119.4° |
| C40 | C38 | C42 | 120.3° | 120.6° |
| C40 | C38 | H40 | 119.8° | 120.5° |
| C40 | C39 | C43 | 121.2° | 119.3° |
| C40 | C39 | CL2 | 120.9° | 120.2° |
| C38 | C42 | C41 | 121.1° | 119.5° |
| C42 | C38 | H40 | 119.8° | 118.9° |
| C38 | C42 | H41 | 119.5° | 120.4° |
| C42 | C41 | C43 | 119.6° | 119.5° |
| C42 | C41 | C44 | 121.4° | 118.9° |
| C41 | C42 | H41 | 119.5° | 120.1° |
| C43 | C41 | C44 | 118.5° | 121.7° |
| C41 | C43 | C39 | 118.9° | 121.0° |
| C41 | C43 | H42 | 120.5° | 119.5° |
| C41 | C44 | C37 | 103.4° | 110.3° |
| C41 | C44 | O13 | 113.1° | 110.2° |
| C41 | C44 | H43 | 109.8° | 108.7° |
| C43 | C39 | CL2 | 117.8° | 120.5° |
| C39 | C43 | H42 | 120.6° | 119.4° |
| O12 | C45 | C37 | 120.9° | 117.3° |
| O12 | C45 | N8 | 125.4° | 121.4° |
| C45 | C37 | C44 | 114.6° | 110.3° |
| C45 | C37 | H39 | 107.0° | 106.8° |
| C37 | C45 | N8 | 113.7° | 121.3° |
| C37 | C44 | O13 | 109.1° | 110.4° |
| C44 | C37 | H39 | 106.7° | 107.5° |
| C37 | C44 | H43 | 108.9° | 108.6° |
| O13 | C44 | H43 | 112.0° | 108.6° |
| C44 | O13 | H44 | 109.5° | 114.1° |
| H38 | N7 | C30 | 114.7° | 116.2° |
| N8 | C52 | C51 | 109.0° | 115.6° |
| N8 | C52 | C53 | 111.8° | 111.6° |
| C52 | N8 | H45 | 117.3° | 116.6° |
| N8 | C52 | H46 | 107.6° | 107.8° |
| C52 | N8 | C45 | 125.4° | 128.1° |
| O14 | C46 | C47 | 122.1° | 121.2° |
| O14 | C46 | C48 | 117.2° | 117.8° |
| C46 | O14 | H47 | 109.5° | 114.0° |
| C47 | C46 | C48 | 120.7° | 121.0° |
| C46 | C47 | C51 | 119.0° | 118.1° |
| C46 | C47 | C33 | 118.5° | 119.2° |
| C46 | C48 | C49 | 120.2° | 119.6° |
| C46 | C48 | H48 | 119.9° | 120.1° |
| C47 | C51 | C50 | 118.7° | 119.1° |
| C47 | C51 | C52 | 120.6° | 122.1° |
| C51 | C47 | C33 | 122.4° | 122.6° |
| C48 | C49 | O15 | 124.4° | 120.6° |
| C48 | C49 | C50 | 119.9° | 119.4° |
| C49 | C48 | H48 | 119.9° | 120.3° |
| O15 | C49 | C50 | 115.6° | 120.0° |
| C49 | O15 | H49 | 109.5° | 114.1° |
| C49 | C50 | C51 | 121.5° | 121.2° |
| C49 | C50 | H50 | 119.3° | 115.9° |
| C50 | C51 | C52 | 120.3° | 118.5° |
| C51 | C50 | H50 | 119.2° | 122.8° |
| C51 | C52 | C53 | 115.3° | 109.9° |
| C51 | C52 | H46 | 106.4° | 106.4° |
| C52 | C53 | O16 | 114.3° | 120.0° |
| C52 | C53 | O17 | 117.8° | 120.0° |
| C53 | C52 | H46 | 106.2° | 104.8° |
| O16 | C53 | O17 | 127.9° | 120.0° |
| C53 | O17 | H51 | 109.5° | 117.0° |
| H45 | N8 | C45 | 117.3° | 115.3° |
| C55 | C54 | C59 | 112.6° | 109.1° |
| C55 | C54 | O18 | 108.3° | 109.5° |
| C55 | C54 | H52 | 108.1° | 109.5° |
| C54 | C55 | C56 | 106.9° | 109.0° |
| C54 | C55 | O19 | 112.7° | 109.6° |
| C54 | C55 | H53 | 108.2° | 109.5° |
| C59 | C54 | O18 | 110.1° | 109.6° |
| C59 | C54 | H52 | 108.6° | 109.6° |
| C54 | C59 | O21 | 108.5° | 109.4° |
| C54 | C59 | H58 | 109.0° | 109.5° |
| C54 | C59 | O8 | 108.2° | 109.4° |
| O18 | C54 | H52 | 109.2° | 109.6° |
| C54 | O18 | H59 | 109.5° | 113.9° |
| C56 | C55 | O19 | 111.7° | 109.5° |
| C56 | C55 | H53 | 107.6° | 109.5° |
| C55 | C56 | C57 | 107.8° | 109.2° |
| C55 | C56 | O20 | 111.7° | 109.5° |
| C55 | C56 | H54 | 108.5° | 109.5° |
| O19 | C55 | H53 | 109.7° | 109.7° |
| C55 | O19 | H60 | 109.5° | 114.0° |
| C57 | C56 | O20 | 109.3° | 109.5° |
| C57 | C56 | H54 | 109.0° | 109.5° |
| C56 | C57 | C58 | 115.5° | 109.5° |
| C56 | C57 | O21 | 110.1° | 109.4° |
| C56 | C57 | H55 | 108.1° | 109.5° |
| O20 | C56 | H54 | 110.4° | 109.6° |
| C56 | O20 | H61 | 109.5° | 114.0° |
| C58 | C57 | O21 | 105.9° | 109.5° |
| C58 | C57 | H55 | 107.6° | 109.5° |
| C57 | C58 | O22 | 127.6° | 109.5° |
| C57 | C58 | H56 | 104.8° | 109.5° |
| C57 | C58 | H57 | 104.8° | 109.4° |
| O21 | C57 | H55 | 109.5° | 109.5° |
| C57 | O21 | C59 | 111.0° | 114.1° |
| O22 | C58 | H56 | 104.7° | 109.5° |
| O22 | C58 | H57 | 104.8° | 109.5° |
| C58 | O22 | H62 | 109.5° | 114.0° |
| H56 | C58 | H57 | 109.5° | 109.5° |
| O21 | C59 | H58 | 110.1° | 109.6° |
| O21 | C59 | O8 | 111.2° | 109.4° |
| H58 | C59 | O8 | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 120.9° | 123.9° |
| C1 | N1 | C2 | C3 | 140.5° | 88.5° |
| C1 | N1 | C2 | C4 | 100.9° | 151.5° |
| N1 | C1 | H2 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H4 | 120.0° | 120.1° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 21.2° | 31.5° |
| N1 | C2 | C3 | C4 | 121.2° | 120.0° |
| N1 | C2 | C3 | H5 | 119.5° | 120.0° |
| N1 | C2 | C4 | H5 | 122.3° | 120.1° |
| N1 | C2 | C3 | O1 | 5.6° | 25.4° |
| N1 | C2 | C4 | C5 | 40.0° | 65.0° |
| C2 | N1 | C1 | H2 | 180.0° | 64.9° |
| C2 | N1 | C1 | H3 | 60.0° | 55.0° |
| C2 | N1 | C1 | H4 | 60.0° | 175.0° |
| N1 | C2 | C4 | H6 | 161.5° | 175.0° |
| N1 | C2 | C4 | H7 | 81.4° | 55.0° |
| N1 | C2 | C3 | N2 | 174.8° | 154.6° |
| C3 | C2 | C4 | H5 | 119.1° | 119.9° |
| C2 | C3 | O1 | N2 | 179.6° | 180.0° |
| C3 | C2 | C4 | C5 | 158.6° | 175.0° |
| C3 | C2 | N1 | H1 | 19.5° | 35.4° |
| C3 | C2 | C4 | H6 | 79.9° | 55.0° |
| C3 | C2 | C4 | H7 | 37.1° | 65.0° |
| C2 | C3 | N2 | C8 | 177.8° | 180.0° |
| C2 | C3 | N2 | H15 | 2.2° | 0.0° |
| C4 | C2 | C3 | O1 | 126.9° | 94.6° |
| C2 | C4 | C5 | H6 | 121.5° | 120.0° |
| C2 | C4 | C5 | H7 | 121.4° | 120.0° |
| C2 | C4 | C5 | C6 | 93.7° | 65.0° |
| C2 | C4 | C5 | C7 | 145.5° | 175.0° |
| C4 | C2 | N1 | H1 | 138.1° | 84.5° |
| C2 | C4 | H6 | H7 | 115.3° | 120.0° |
| C2 | C4 | C5 | H8 | 25.1° | 55.0° |
| C4 | C2 | C3 | N2 | 53.6° | 85.4° |
| O1 | C3 | C2 | H5 | 113.9° | 145.4° |
| O1 | C3 | N2 | C8 | 2.6° | 0.0° |
| O1 | C3 | N2 | H15 | 177.4° | 180.0° |
| C4 | C5 | C6 | C7 | 121.3° | 120.0° |
| C4 | C5 | C6 | H8 | 118.6° | 120.0° |
| C4 | C5 | C7 | H8 | 119.9° | 120.0° |
| C5 | C4 | C2 | H5 | 82.3° | 55.1° |
| C5 | C4 | H6 | H7 | 115.3° | 120.0° |
| C4 | C5 | C6 | H9 | 180.0° | 60.0° |
| C4 | C5 | C6 | H10 | 60.0° | 180.0° |
| C4 | C5 | C6 | H11 | 60.0° | 60.0° |
| C4 | C5 | C7 | H12 | 180.0° | 60.0° |
| C4 | C5 | C7 | H13 | 60.0° | 180.0° |
| C4 | C5 | C7 | H14 | 60.0° | 60.0° |
| C6 | C5 | C7 | H8 | 119.8° | 120.0° |
| C6 | C5 | C4 | H6 | 144.9° | 55.0° |
| C6 | C5 | C4 | H7 | 27.8° | 175.0° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | H9 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | C5 | C7 | H12 | 59.7° | 180.0° |
| C6 | C5 | C7 | H13 | 179.7° | 60.0° |
| C6 | C5 | C7 | H14 | 60.3° | 60.0° |
| C7 | C5 | C4 | H6 | 24.0° | 65.0° |
| C7 | C5 | C4 | H7 | 93.0° | 55.0° |
| C7 | C5 | C6 | H9 | 58.7° | 60.0° |
| C7 | C5 | C6 | H10 | 61.3° | 60.0° |
| C7 | C5 | C6 | H11 | 178.7° | 180.0° |
| C5 | C7 | H12 | H13 | 120.0° | 120.0° |
| C5 | C7 | H12 | H14 | 120.0° | 119.9° |
| C5 | C7 | H13 | H14 | 120.0° | 120.0° |
| H1 | N1 | C1 | H2 | 59.1° | 59.1° |
| H1 | N1 | C1 | H3 | 60.9° | 179.0° |
| H1 | N1 | C1 | H4 | 179.1° | 61.0° |
| H1 | N1 | C2 | H5 | 99.7° | 155.4° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C2 | C4 | H6 | 39.2° | 64.9° |
| H5 | C2 | C4 | H7 | 156.2° | 175.1° |
| H5 | C2 | C3 | N2 | 65.7° | 34.6° |
| H6 | C4 | C5 | H8 | 96.3° | 175.0° |
| H7 | C4 | C5 | H8 | 146.6° | 65.0° |
| H8 | C5 | C6 | H9 | 61.4° | 180.0° |
| H8 | C5 | C6 | H10 | 178.6° | 60.0° |
| H8 | C5 | C6 | H11 | 58.6° | 60.0° |
| H8 | C5 | C7 | H12 | 60.1° | 60.0° |
| H8 | C5 | C7 | H13 | 59.9° | 60.0° |
| H8 | C5 | C7 | H14 | 179.9° | 180.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| N2 | C8 | C9 | C10 | 131.9° | 121.1° |
| N2 | C8 | C9 | H16 | 114.8° | 119.0° |
| N2 | C8 | C10 | H16 | 116.9° | 119.3° |
| N2 | C8 | C9 | O2 | 179.5° | 47.6° |
| N2 | C8 | C10 | O3 | 46.9° | 29.7° |
| N2 | C8 | C10 | C11 | 72.7° | 150.6° |
| C8 | N2 | H15 | C3 | 180.0° | 179.9° |
| N2 | C8 | C10 | H17 | 166.8° | 89.9° |
| N2 | C8 | C9 | N3 | 0.3° | 133.2° |
| C9 | C8 | C10 | H16 | 113.6° | 119.7° |
| C8 | C9 | O2 | N3 | 179.8° | 179.2° |
| C9 | C8 | C10 | O3 | 176.4° | 91.2° |
| C9 | C8 | C10 | C11 | 56.8° | 29.7° |
| C9 | C8 | N2 | H15 | 51.6° | 95.1° |
| C9 | C8 | C10 | H17 | 63.7° | 149.2° |
| C8 | C9 | N3 | C17 | 178.7° | 163.4° |
| C8 | C9 | N3 | H22 | 1.3° | 16.1° |
| C9 | C8 | N2 | C3 | 128.5° | 85.0° |
| C10 | C8 | C9 | O2 | 47.6° | 73.5° |
| C8 | C10 | O3 | C11 | 122.6° | 120.4° |
| C8 | C10 | O3 | H17 | 118.2° | 119.7° |
| C8 | C10 | C11 | H17 | 119.8° | 119.6° |
| C8 | C10 | C11 | C12 | 97.7° | 118.3° |
| C8 | C10 | C11 | C13 | 73.6° | 62.3° |
| C10 | C8 | N2 | H15 | 78.3° | 27.2° |
| C8 | C10 | O3 | H18 | 180.0° | 180.0° |
| C10 | C8 | N2 | C3 | 101.7° | 152.7° |
| C10 | C8 | C9 | N3 | 132.3° | 105.7° |
| O2 | C9 | C8 | H16 | 65.7° | 166.6° |
| O2 | C9 | N3 | C17 | 1.4° | 17.4° |
| O2 | C9 | N3 | H22 | 178.6° | 163.1° |
| CL1 | C14 | C12 | C11 | 176.9° | 177.3° |
| CL1 | C14 | C12 | C16 | 176.8° | 179.3° |
| CL1 | C14 | C16 | C15 | 179.3° | 175.4° |
| CL1 | C14 | C16 | O4 | 7.4° | 7.0° |
| CL1 | C14 | C12 | H19 | 3.1° | 3.4° |
| O3 | C10 | C11 | H17 | 120.1° | 119.8° |
| O3 | C10 | C11 | C12 | 142.1° | 2.3° |
| O3 | C10 | C11 | C13 | 46.5° | 177.1° |
| O3 | C10 | C8 | H16 | 69.9° | 149.1° |
| C10 | C11 | C12 | C13 | 171.5° | 179.4° |
| C10 | C11 | C12 | C14 | 169.2° | 179.4° |
| C10 | C11 | C13 | C15 | 169.2° | 178.0° |
| C11 | C10 | C8 | H16 | 170.5° | 90.0° |
| C11 | C10 | O3 | H18 | 57.4° | 59.6° |
| C10 | C11 | C12 | H19 | 10.8° | 0.1° |
| C10 | C11 | C13 | H20 | 10.8° | 2.2° |
| C11 | C12 | C14 | H19 | 180.0° | 179.3° |
| C12 | C11 | C13 | C15 | 2.1° | 2.6° |
| C11 | C12 | C14 | C16 | 0.1° | 1.9° |
| C12 | C11 | C10 | H17 | 22.0° | 122.1° |
| C12 | C11 | C13 | H20 | 177.9° | 177.2° |
| C13 | C11 | C12 | C14 | 2.3° | 1.3° |
| C11 | C13 | C15 | H20 | 180.0° | 179.8° |
| C11 | C13 | C15 | C16 | 0.3° | 0.7° |
| C13 | C11 | C10 | H17 | 166.7° | 57.3° |
| C13 | C11 | C12 | H19 | 177.8° | 179.5° |
| C11 | C13 | C15 | H21 | 179.7° | 179.3° |
| C12 | C14 | C16 | C15 | 2.5° | 3.9° |
| C12 | C14 | C16 | O4 | 169.3° | 173.7° |
| C13 | C15 | C16 | C14 | 2.7° | 2.5° |
| C13 | C15 | C16 | H21 | 180.0° | 180.0° |
| C13 | C15 | C16 | O4 | 169.0° | 175.0° |
| C14 | C16 | C15 | O4 | 171.6° | 177.5° |
| C16 | C14 | C12 | H19 | 179.9° | 177.3° |
| C14 | C16 | C15 | H21 | 177.3° | 177.5° |
| C14 | C16 | O4 | C27 | 122.3° | 63.1° |
| C16 | C15 | C13 | H20 | 179.7° | 179.1° |
| C15 | C16 | O4 | C27 | 49.5° | 114.5° |
| O4 | C16 | C15 | H21 | 11.0° | 5.0° |
| C16 | O4 | C27 | C26 | 127.2° | 116.6° |
| C16 | O4 | C27 | C28 | 52.1° | 63.2° |
| H15 | N2 | C8 | H16 | 165.7° | 146.4° |
| H16 | C8 | C10 | H17 | 50.0° | 29.4° |
| H16 | C8 | N2 | C3 | 14.3° | 33.6° |
| H16 | C8 | C9 | N3 | 114.5° | 14.3° |
| H17 | C10 | O3 | H18 | 61.8° | 60.3° |
| H20 | C13 | C15 | H21 | 0.3° | 0.9° |
| C17 | N3 | H22 | C9 | 180.0° | 179.5° |
| N3 | C17 | C18 | C19 | 125.1° | 123.4° |
| N3 | C17 | C18 | H23 | 118.4° | 119.6° |
| N3 | C17 | C19 | H23 | 116.9° | 117.5° |
| N3 | C17 | C18 | O5 | 160.6° | 38.0° |
| N3 | C17 | C19 | C20 | 60.2° | 65.0° |
| N3 | C17 | C19 | H24 | 178.6° | 55.0° |
| N3 | C17 | C19 | H25 | 60.9° | 175.0° |
| N3 | C17 | C18 | N5 | 18.2° | 141.9° |
| H22 | N3 | C17 | C18 | 41.7° | 110.3° |
| H22 | N3 | C17 | C19 | 83.9° | 126.6° |
| H22 | N3 | C17 | H23 | 159.6° | 9.3° |
| C18 | C17 | C19 | H23 | 116.5° | 117.0° |
| C17 | C18 | O5 | N5 | 178.8° | 180.0° |
| C18 | C17 | C19 | C20 | 66.4° | 169.5° |
| C18 | C17 | C19 | H24 | 54.7° | 70.5° |
| C18 | C17 | C19 | H25 | 172.4° | 49.5° |
| C17 | C18 | N5 | C21 | 178.3° | 172.3° |
| C17 | C18 | N5 | H28 | 1.8° | 7.6° |
| C18 | C17 | N3 | C9 | 138.3° | 70.2° |
| C19 | C17 | C18 | O5 | 35.5° | 85.4° |
| C17 | C19 | C20 | H24 | 121.1° | 120.0° |
| C17 | C19 | C20 | H25 | 121.2° | 120.0° |
| C17 | C19 | H24 | H25 | 116.4° | 120.0° |
| C17 | C19 | C20 | O6 | 176.8° | 0.0° |
| C17 | C19 | C20 | N4 | 4.3° | 180.0° |
| C19 | C17 | N3 | C9 | 96.1° | 52.9° |
| C19 | C17 | C18 | N5 | 143.4° | 94.7° |
| H23 | C17 | C18 | O5 | 81.0° | 157.7° |
| H23 | C17 | C19 | C20 | 177.1° | 52.5° |
| H23 | C17 | C19 | H24 | 61.7° | 172.5° |
| H23 | C17 | C19 | H25 | 56.0° | 67.5° |
| H23 | C17 | N3 | C9 | 20.4° | 170.2° |
| H23 | C17 | C18 | N5 | 100.1° | 22.3° |
| O5 | C18 | N5 | C21 | 2.9° | 7.7° |
| O5 | C18 | N5 | H28 | 177.0° | 172.3° |
| C20 | C19 | H24 | H25 | 116.4° | 120.0° |
| C19 | C20 | O6 | N4 | 178.8° | 180.0° |
| C19 | C20 | N4 | H26 | 178.9° | 0.0° |
| C19 | C20 | N4 | H27 | 1.1° | 180.0° |
| H24 | C19 | C20 | O6 | 55.7° | 120.0° |
| H24 | C19 | C20 | N4 | 125.4° | 60.0° |
| H25 | C19 | C20 | O6 | 62.1° | 120.0° |
| H25 | C19 | C20 | N4 | 116.9° | 60.0° |
| O6 | C20 | N4 | H26 | 0.0° | 180.0° |
| O6 | C20 | N4 | H27 | 180.0° | 0.0° |
| C20 | N4 | H26 | H27 | 180.0° | 179.9° |
| C21 | N5 | H28 | C18 | 180.0° | 179.9° |
| N5 | C21 | C22 | C23 | 122.3° | 120.3° |
| N5 | C21 | C22 | H29 | 120.1° | 119.3° |
| N5 | C21 | C23 | H29 | 119.8° | 120.3° |
| N5 | C21 | C22 | O7 | 32.9° | 39.0° |
| N5 | C21 | C23 | C24 | 151.6° | 157.3° |
| N5 | C21 | C23 | C28 | 24.3° | 22.3° |
| N5 | C21 | C22 | N6 | 149.1° | 141.2° |
| H28 | N5 | C21 | C22 | 84.9° | 115.0° |
| H28 | N5 | C21 | C23 | 36.1° | 124.9° |
| H28 | N5 | C21 | H29 | 155.3° | 4.3° |
| C22 | C21 | C23 | H29 | 117.8° | 120.2° |
| C21 | C22 | O7 | N6 | 177.7° | 179.9° |
| C22 | C21 | C23 | C24 | 29.3° | 37.8° |
| C22 | C21 | C23 | C28 | 146.6° | 141.8° |
| C21 | C22 | N6 | C29 | 174.0° | 178.6° |
| C21 | C22 | N6 | H32 | 6.0° | 1.6° |
| C22 | C21 | N5 | C18 | 95.1° | 64.9° |
| C23 | C21 | C22 | O7 | 89.4° | 81.3° |
| C21 | C23 | C24 | C28 | 175.9° | 179.6° |
| C21 | C23 | C24 | C25 | 175.8° | 178.3° |
| C21 | C23 | C24 | H30 | 4.1° | 2.3° |
| C21 | C23 | C28 | C27 | 175.3° | 179.9° |
| C21 | C23 | C28 | H31 | 4.7° | 0.7° |
| C23 | C21 | N5 | C18 | 144.0° | 55.1° |
| C23 | C21 | C22 | N6 | 88.6° | 98.5° |
| H29 | C21 | C22 | O7 | 153.0° | 158.3° |
| H29 | C21 | C23 | C24 | 88.6° | 82.4° |
| H29 | C21 | C23 | C28 | 95.5° | 98.0° |
| H29 | C21 | N5 | C18 | 24.7° | 175.7° |
| H29 | C21 | C22 | N6 | 29.0° | 21.9° |
| O7 | C22 | N6 | C29 | 3.9° | 1.5° |
| O7 | C22 | N6 | H32 | 176.1° | 178.3° |
| C23 | C24 | C25 | H30 | 180.0° | 179.4° |
| C23 | C24 | C25 | C26 | 0.1° | 5.0° |
| C24 | C23 | C28 | C27 | 0.9° | 0.3° |
| C24 | C23 | C28 | H31 | 179.1° | 179.8° |
| C23 | C24 | C25 | O11 | 178.4° | 170.7° |
| C28 | C23 | C24 | C25 | 0.1° | 1.3° |
| C28 | C23 | C24 | H30 | 179.9° | 178.1° |
| C23 | C28 | C27 | C26 | 1.6° | 1.8° |
| C23 | C28 | C27 | H31 | 180.0° | 179.4° |
| C23 | C28 | C27 | O4 | 177.8° | 178.0° |
| C24 | C25 | C26 | O11 | 178.5° | 175.6° |
| C24 | C25 | C26 | O8 | 172.9° | 174.1° |
| C24 | C25 | C26 | C27 | 0.8° | 7.0° |
| C24 | C25 | O11 | C40 | 25.3° | 49.2° |
| H30 | C24 | C25 | C26 | 179.9° | 174.4° |
| H30 | C24 | C25 | O11 | 1.6° | 9.9° |
| C25 | C26 | O8 | C27 | 173.4° | 178.9° |
| C25 | C26 | C27 | C28 | 1.5° | 5.3° |
| C26 | C25 | O11 | C40 | 156.3° | 126.6° |
| C25 | C26 | C27 | O4 | 177.8° | 174.4° |
| C25 | C26 | O8 | C59 | 118.0° | 94.0° |
| O8 | C26 | C27 | C28 | 172.1° | 175.8° |
| C26 | O8 | C59 | C54 | 167.4° | 166.7° |
| C26 | O8 | C59 | O21 | 48.3° | 73.4° |
| C26 | O8 | C59 | H58 | 73.8° | 46.7° |
| O8 | C26 | C27 | O4 | 8.6° | 4.4° |
| O8 | C26 | C25 | O11 | 5.5° | 10.2° |
| C26 | C27 | C28 | O4 | 179.3° | 179.8° |
| C26 | C27 | C28 | H31 | 178.4° | 177.7° |
| C27 | C26 | C25 | O11 | 179.2° | 168.7° |
| C27 | C26 | O8 | C59 | 68.6° | 87.1° |
| H31 | C28 | C27 | O4 | 2.3° | 2.5° |
| C29 | N6 | H32 | C22 | 180.0° | 179.8° |
| N6 | C29 | C30 | C31 | 136.1° | 119.7° |
| N6 | C29 | C30 | H33 | 112.5° | 122.7° |
| N6 | C29 | C31 | H33 | 124.9° | 123.0° |
| N6 | C29 | C30 | O9 | 31.1° | 21.2° |
| N6 | C29 | C31 | C32 | 124.4° | 78.8° |
| N6 | C29 | C31 | C36 | 62.0° | 101.3° |
| N6 | C29 | C30 | N7 | 147.1° | 160.6° |
| H32 | N6 | C29 | C30 | 29.3° | 103.6° |
| H32 | N6 | C29 | C31 | 95.0° | 12.0° |
| H32 | N6 | C29 | H33 | 140.6° | 134.4° |
| C30 | C29 | C31 | H33 | 111.1° | 117.4° |
| C29 | C30 | O9 | N7 | 178.3° | 178.1° |
| C30 | C29 | C31 | C32 | 111.6° | 40.8° |
| C30 | C29 | C31 | C36 | 62.0° | 139.1° |
| C29 | C30 | N7 | C37 | 2.9° | 167.2° |
| C29 | C30 | N7 | H38 | 177.1° | 13.4° |
| C30 | C29 | N6 | C22 | 150.7° | 76.2° |
| C31 | C29 | C30 | O9 | 104.9° | 98.5° |
| C29 | C31 | C32 | C36 | 173.9° | 179.9° |
| C29 | C31 | C32 | C33 | 171.6° | 171.9° |
| C29 | C31 | C32 | H34 | 8.5° | 11.5° |
| C29 | C31 | C36 | C35 | 171.5° | 175.2° |
| C29 | C31 | C36 | H37 | 8.6° | 4.3° |
| C31 | C29 | N6 | C22 | 85.0° | 168.3° |
| C31 | C29 | C30 | N7 | 76.8° | 79.7° |
| H33 | C29 | C30 | O9 | 143.6° | 143.9° |
| H33 | C29 | C31 | C32 | 0.5° | 158.2° |
| H33 | C29 | C31 | C36 | 173.1° | 21.7° |
| H33 | C29 | N6 | C22 | 39.4° | 45.9° |
| H33 | C29 | C30 | N7 | 34.6° | 37.9° |
| O9 | C30 | N7 | C37 | 175.3° | 10.9° |
| O9 | C30 | N7 | H38 | 4.7° | 168.4° |
| C31 | C32 | C33 | H34 | 180.0° | 176.5° |
| C31 | C32 | C33 | C34 | 1.1° | 5.1° |
| C32 | C31 | C36 | C35 | 1.9° | 4.7° |
| C32 | C31 | C36 | H37 | 178.1° | 175.8° |
| C31 | C32 | C33 | C47 | 174.9° | 169.9° |
| C36 | C31 | C32 | C33 | 2.4° | 8.0° |
| C36 | C31 | C32 | H34 | 177.6° | 168.6° |
| C31 | C36 | C35 | C34 | 0.3° | 1.3° |
| C31 | C36 | C35 | H37 | 180.0° | 179.5° |
| C31 | C36 | C35 | H36 | 179.7° | 177.9° |
| C32 | C33 | C34 | C47 | 175.8° | 175.2° |
| C32 | C33 | C34 | O10 | 177.3° | 176.9° |
| C32 | C33 | C34 | C35 | 0.6° | 0.9° |
| C32 | C33 | C47 | C46 | 92.0° | 142.0° |
| C32 | C33 | C47 | C51 | 91.1° | 35.5° |
| H34 | C32 | C33 | C34 | 178.9° | 171.4° |
| H34 | C32 | C33 | C47 | 5.1° | 13.6° |
| C33 | C34 | O10 | C35 | 177.8° | 177.9° |
| C33 | C34 | O10 | H35 | 180.0° | 95.8° |
| C33 | C34 | C35 | C36 | 1.0° | 4.1° |
| C33 | C34 | C35 | H36 | 179.0° | 175.1° |
| C34 | C33 | C47 | C46 | 92.2° | 43.1° |
| C34 | C33 | C47 | C51 | 84.7° | 139.4° |
| O10 | C34 | C35 | C36 | 176.8° | 173.8° |
| O10 | C34 | C35 | H36 | 3.2° | 7.0° |
| O10 | C34 | C33 | C47 | 1.5° | 1.7° |
| C35 | C34 | O10 | H35 | 2.2° | 86.3° |
| C34 | C35 | C36 | H36 | 180.0° | 179.3° |
| C34 | C35 | C36 | H37 | 179.7° | 178.2° |
| C35 | C34 | C33 | C47 | 176.4° | 176.1° |
| H36 | C35 | C36 | H37 | 0.3° | 2.5° |
| N7 | C37 | C44 | C41 | 56.7° | 61.1° |
| N7 | C37 | C45 | O12 | 37.1° | 171.6° |
| N7 | C37 | C45 | C44 | 124.3° | 125.6° |
| N7 | C37 | C45 | H39 | 117.7° | 117.8° |
| N7 | C37 | C44 | H39 | 117.6° | 118.8° |
| N7 | C37 | C44 | O13 | 64.0° | 176.9° |
| C37 | N7 | H38 | C30 | 180.0° | 179.4° |
| N7 | C37 | C44 | H43 | 173.4° | 58.0° |
| N7 | C37 | C45 | N8 | 140.5° | 9.1° |
| O11 | C40 | C38 | C39 | 170.3° | 177.3° |
| O11 | C40 | C38 | C42 | 168.9° | 173.5° |
| O11 | C40 | C39 | C43 | 167.8° | 174.5° |
| O11 | C40 | C39 | CL2 | 15.8° | 4.0° |
| O11 | C40 | C38 | H40 | 11.1° | 6.5° |
| C40 | C38 | C42 | H40 | 180.0° | 179.9° |
| C40 | C38 | C42 | C41 | 0.2° | 2.7° |
| C38 | C40 | C39 | C43 | 1.7° | 8.3° |
| C38 | C40 | C39 | CL2 | 174.8° | 173.2° |
| C40 | C38 | C42 | H41 | 179.8° | 176.8° |
| C38 | C40 | O11 | C25 | 106.6° | 21.0° |
| C39 | C40 | C38 | C42 | 1.4° | 9.3° |
| C40 | C39 | C43 | C41 | 0.3° | 0.9° |
| C40 | C39 | C43 | CL2 | 176.5° | 178.5° |
| C39 | C40 | C38 | H40 | 178.6° | 170.8° |
| C40 | C39 | C43 | H42 | 179.7° | 179.1° |
| C39 | C40 | O11 | C25 | 63.1° | 161.8° |
| C38 | C42 | C41 | H41 | 180.0° | 179.5° |
| C38 | C42 | C41 | C43 | 1.6° | 4.7° |
| C38 | C42 | C41 | C44 | 170.9° | 174.8° |
| C42 | C41 | C43 | C44 | 172.6° | 179.5° |
| C42 | C41 | C43 | C39 | 1.3° | 5.6° |
| C42 | C41 | C44 | C37 | 89.1° | 104.4° |
| C42 | C41 | C44 | O13 | 28.8° | 133.5° |
| C41 | C42 | C38 | H40 | 179.8° | 177.4° |
| C42 | C41 | C43 | H42 | 178.7° | 172.6° |
| C42 | C41 | C44 | H43 | 154.8° | 14.6° |
| C41 | C43 | C39 | H42 | 180.0° | 178.2° |
| C41 | C43 | C39 | CL2 | 176.2° | 179.4° |
| C43 | C41 | C44 | C37 | 83.4° | 75.2° |
| C43 | C41 | C44 | O13 | 158.7° | 46.9° |
| C43 | C41 | C42 | H41 | 178.4° | 175.8° |
| C43 | C41 | C44 | H43 | 32.7° | 165.8° |
| C44 | C41 | C43 | C39 | 171.4° | 173.9° |
| C41 | C44 | C37 | C45 | 179.0° | 63.9° |
| C41 | C44 | C37 | O13 | 120.7° | 122.0° |
| C41 | C44 | C37 | H43 | 116.7° | 119.1° |
| C41 | C44 | O13 | H43 | 124.8° | 119.0° |
| C41 | C44 | C37 | H39 | 60.9° | 179.9° |
| C44 | C41 | C42 | H41 | 9.1° | 4.6° |
| C44 | C41 | C43 | H42 | 8.6° | 7.9° |
| C41 | C44 | O13 | H44 | 180.0° | 57.9° |
| CL2 | C39 | C43 | H42 | 3.8° | 2.4° |
| O12 | C45 | C37 | N8 | 177.5° | 179.3° |
| O12 | C45 | C37 | C44 | 87.3° | 46.0° |
| O12 | C45 | C37 | H39 | 154.8° | 70.6° |
| O12 | C45 | N8 | C52 | 1.1° | 47.6° |
| O12 | C45 | N8 | H45 | 178.9° | 131.3° |
| C45 | C37 | C44 | H39 | 118.2° | 116.1° |
| C45 | C37 | C44 | O13 | 60.3° | 58.1° |
| C45 | C37 | N7 | H38 | 80.8° | 123.6° |
| C45 | C37 | C44 | H43 | 62.3° | 177.0° |
| C37 | C45 | N8 | C52 | 176.3° | 133.2° |
| C37 | C45 | N8 | H45 | 3.7° | 48.0° |
| C45 | C37 | N7 | C30 | 99.2° | 57.1° |
| C37 | C44 | O13 | H43 | 120.7° | 119.0° |
| C44 | C37 | N7 | H38 | 46.2° | 112.0° |
| C37 | C44 | O13 | H44 | 65.4° | 180.0° |
| C44 | C37 | N7 | C30 | 133.8° | 67.4° |
| C44 | C37 | C45 | N8 | 95.2° | 134.7° |
| O13 | C44 | C37 | H39 | 178.4° | 58.1° |
| H38 | N7 | C37 | H39 | 162.6° | 6.5° |
| H39 | C37 | C44 | H43 | 55.9° | 60.9° |
| H39 | C37 | N7 | C30 | 17.5° | 174.1° |
| H39 | C37 | C45 | N8 | 22.8° | 108.7° |
| H40 | C38 | C42 | H41 | 0.2° | 3.1° |
| H43 | C44 | O13 | H44 | 55.3° | 61.1° |
| N8 | C52 | C51 | C47 | 53.0° | 70.1° |
| N8 | C52 | C51 | C50 | 119.9° | 116.2° |
| N8 | C52 | C51 | C53 | 126.8° | 127.4° |
| N8 | C52 | C51 | H46 | 115.8° | 119.7° |
| N8 | C52 | C53 | H46 | 117.1° | 116.4° |
| N8 | C52 | C53 | O16 | 56.6° | 137.9° |
| N8 | C52 | C53 | O17 | 124.6° | 42.1° |
| C52 | N8 | H45 | C45 | 180.0° | 179.0° |
| O14 | C46 | C47 | C48 | 178.7° | 178.5° |
| O14 | C46 | C47 | C51 | 178.8° | 169.9° |
| O14 | C46 | C48 | C49 | 178.5° | 178.8° |
| O14 | C46 | C48 | H48 | 1.5° | 0.5° |
| O14 | C46 | C47 | C33 | 1.8° | 7.7° |
| C46 | C47 | C51 | C33 | 176.9° | 177.5° |
| C47 | C46 | C48 | C49 | 0.3° | 2.7° |
| C46 | C47 | C51 | C50 | 0.6° | 14.7° |
| C46 | C47 | C51 | C52 | 172.4° | 158.9° |
| C47 | C46 | O14 | H47 | 180.0° | 85.1° |
| C47 | C46 | C48 | H48 | 179.7° | 178.0° |
| C48 | C46 | C47 | C51 | 0.1° | 11.6° |
| C46 | C48 | C49 | H48 | 180.0° | 179.3° |
| C46 | C48 | C49 | O15 | 179.7° | 177.8° |
| C46 | C48 | C49 | C50 | 0.3° | 3.1° |
| C48 | C46 | O14 | H47 | 1.2° | 96.4° |
| C48 | C46 | C47 | C33 | 177.0° | 170.8° |
| C47 | C51 | C50 | C49 | 0.6° | 9.3° |
| C47 | C51 | C50 | C52 | 173.0° | 173.8° |
| C47 | C51 | C52 | C53 | 179.7° | 162.5° |
| C47 | C51 | C52 | H46 | 62.8° | 49.5° |
| C47 | C51 | C50 | H50 | 179.4° | 166.5° |
| C48 | C49 | O15 | C50 | 179.4° | 179.1° |
| C48 | C49 | C50 | C51 | 0.2° | 0.2° |
| C48 | C49 | O15 | H49 | 180.0° | 89.9° |
| C48 | C49 | C50 | H50 | 179.8° | 175.8° |
| O15 | C49 | C50 | C51 | 179.2° | 178.9° |
| O15 | C49 | C48 | H48 | 0.3° | 2.9° |
| O15 | C49 | C50 | H50 | 0.8° | 5.0° |
| C49 | C50 | C51 | H50 | 180.0° | 175.8° |
| C49 | C50 | C51 | C52 | 172.4° | 164.5° |
| C50 | C49 | C48 | H48 | 179.7° | 176.2° |
| C50 | C49 | O15 | H49 | 0.6° | 90.9° |
| C50 | C51 | C52 | C53 | 6.8° | 11.2° |
| C50 | C51 | C52 | H46 | 124.3° | 124.1° |
| C50 | C51 | C47 | C33 | 176.4° | 167.7° |
| C51 | C52 | C53 | H46 | 117.6° | 114.0° |
| C51 | C52 | C53 | O16 | 68.7° | 92.5° |
| C51 | C52 | C53 | O17 | 110.1° | 87.5° |
| C51 | C52 | N8 | H45 | 32.9° | 33.0° |
| C52 | C51 | C50 | H50 | 7.6° | 19.7° |
| C52 | C51 | C47 | C33 | 10.6° | 18.7° |
| C51 | C52 | N8 | C45 | 147.1° | 145.9° |
| C52 | C53 | O16 | O17 | 178.7° | 180.0° |
| C53 | C52 | N8 | H45 | 95.8° | 159.6° |
| C52 | C53 | O17 | H51 | 178.6° | 180.0° |
| C53 | C52 | N8 | C45 | 84.2° | 19.3° |
| O16 | C53 | C52 | H46 | 173.7° | 21.5° |
| O16 | C53 | O17 | H51 | 0.0° | 0.1° |
| O17 | C53 | C52 | H46 | 7.5° | 158.5° |
| H45 | N8 | C52 | H46 | 147.9° | 85.9° |
| H46 | C52 | N8 | C45 | 32.1° | 95.2° |
| C55 | C54 | C59 | O18 | 120.9° | 119.8° |
| C55 | C54 | C59 | H52 | 119.6° | 119.9° |
| C55 | C54 | O18 | H52 | 117.5° | 120.1° |
| C54 | C55 | C56 | O19 | 123.6° | 119.9° |
| C54 | C55 | C56 | H53 | 116.0° | 119.8° |
| C54 | C55 | O19 | H53 | 120.5° | 120.3° |
| C54 | C55 | C56 | C57 | 52.9° | 56.9° |
| C54 | C55 | C56 | O20 | 173.0° | 176.8° |
| C54 | C55 | C56 | H54 | 65.0° | 62.9° |
| C55 | C54 | C59 | O21 | 61.1° | 57.7° |
| C55 | C54 | C59 | H58 | 58.8° | 62.4° |
| C55 | C54 | O18 | H59 | 180.0° | 180.0° |
| C54 | C55 | O19 | H60 | 180.0° | 60.1° |
| C55 | C54 | C59 | O8 | 178.2° | 177.6° |
| C59 | C54 | O18 | H52 | 119.1° | 120.2° |
| C59 | C54 | C55 | C56 | 55.6° | 57.0° |
| C59 | C54 | C55 | O19 | 178.6° | 176.8° |
| C59 | C54 | C55 | H53 | 60.0° | 62.8° |
| C54 | C59 | O21 | C57 | 64.9° | 61.2° |
| C54 | C59 | O21 | H58 | 119.2° | 120.1° |
| C54 | C59 | O21 | O8 | 118.9° | 119.9° |
| C54 | C59 | H58 | O8 | 118.3° | 120.0° |
| C59 | C54 | O18 | H59 | 56.6° | 60.3° |
| O18 | C54 | C55 | C56 | 177.5° | 176.9° |
| O18 | C54 | C55 | O19 | 59.5° | 63.3° |
| O18 | C54 | C55 | H53 | 61.9° | 57.1° |
| O18 | C54 | C59 | O21 | 178.1° | 177.5° |
| O18 | C54 | C59 | H58 | 62.1° | 57.4° |
| O18 | C54 | C59 | O8 | 57.3° | 62.6° |
| H52 | C54 | C55 | C56 | 64.3° | 62.9° |
| H52 | C54 | C55 | O19 | 58.7° | 56.9° |
| H52 | C54 | C55 | H53 | 179.9° | 177.3° |
| H52 | C54 | C59 | O21 | 58.6° | 62.2° |
| H52 | C54 | C59 | H58 | 178.5° | 177.7° |
| H52 | C54 | O18 | H59 | 62.5° | 59.9° |
| H52 | C54 | C59 | O8 | 62.2° | 57.7° |
| C56 | C55 | O19 | H53 | 119.2° | 120.2° |
| C55 | C56 | C57 | O20 | 121.6° | 119.9° |
| C55 | C56 | C57 | H54 | 117.6° | 119.9° |
| C55 | C56 | O20 | H54 | 120.9° | 120.2° |
| C55 | C56 | C57 | C58 | 178.9° | 177.6° |
| C55 | C56 | C57 | O21 | 59.0° | 57.6° |
| C55 | C56 | C57 | H55 | 60.6° | 62.4° |
| C56 | C55 | O19 | H60 | 59.7° | 179.6° |
| C55 | C56 | O20 | H61 | 180.0° | 60.0° |
| O19 | C55 | C56 | C57 | 176.6° | 176.8° |
| O19 | C55 | C56 | O20 | 63.3° | 63.3° |
| O19 | C55 | C56 | H54 | 58.7° | 57.0° |
| H53 | C55 | C56 | C57 | 63.0° | 62.9° |
| H53 | C55 | C56 | O20 | 57.1° | 57.0° |
| H53 | C55 | C56 | H54 | 179.1° | 177.3° |
| H53 | C55 | O19 | H60 | 59.5° | 60.2° |
| C57 | C56 | O20 | H54 | 119.9° | 120.1° |
| C56 | C57 | C58 | O21 | 122.1° | 120.0° |
| C56 | C57 | C58 | H55 | 120.8° | 120.0° |
| C56 | C57 | O21 | H55 | 118.7° | 120.0° |
| C56 | C57 | C58 | O22 | 151.7° | 175.0° |
| C56 | C57 | C58 | H56 | 29.3° | 54.9° |
| C56 | C57 | C58 | H57 | 86.0° | 65.0° |
| C56 | C57 | O21 | C59 | 65.9° | 61.2° |
| C57 | C56 | O20 | H61 | 60.8° | 179.7° |
| O20 | C56 | C57 | C58 | 59.5° | 62.5° |
| O20 | C56 | C57 | O21 | 179.4° | 177.5° |
| O20 | C56 | C57 | H55 | 61.0° | 57.5° |
| H54 | C56 | C57 | C58 | 61.3° | 57.7° |
| H54 | C56 | C57 | O21 | 58.6° | 62.3° |
| H54 | C56 | C57 | H55 | 178.2° | 177.7° |
| H54 | C56 | O20 | H61 | 59.1° | 60.2° |
| C58 | C57 | O21 | H55 | 115.8° | 120.0° |
| C57 | C58 | O22 | H56 | 122.4° | 120.0° |
| C57 | C58 | O22 | H57 | 122.4° | 120.0° |
| C57 | C58 | H56 | H57 | 111.9° | 120.0° |
| C58 | C57 | O21 | C59 | 168.6° | 178.8° |
| C57 | C58 | O22 | H62 | 180.0° | 180.0° |
| O21 | C57 | C58 | O22 | 86.2° | 65.0° |
| O21 | C57 | C58 | H56 | 151.4° | 174.9° |
| O21 | C57 | C58 | H57 | 36.2° | 54.9° |
| C57 | O21 | C59 | H58 | 54.3° | 58.8° |
| C57 | O21 | C59 | O8 | 176.2° | 178.9° |
| H55 | C57 | C58 | O22 | 30.8° | 55.0° |
| H55 | C57 | C58 | H56 | 91.5° | 65.0° |
| H55 | C57 | C58 | H57 | 153.2° | 175.0° |
| H55 | C57 | O21 | C59 | 52.8° | 58.8° |
| O22 | C58 | H56 | H57 | 111.9° | 120.0° |
| H56 | C58 | O22 | H62 | 57.6° | 60.0° |
| H57 | C58 | O22 | H62 | 57.6° | 60.0° |
| O21 | C59 | H58 | O8 | 122.8° | 120.0° |
