PRD_000485
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.44Å | |
| 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 | 1.44Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.54Å | 1.55Å | |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| CL1 | C14 | sing | 1.74Å | 1.74Å | |
| C10 | O3 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | O4 | sing | 1.38Å | 1.40Å | |
| 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 | 1.46Å | 1.46Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.48Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H23 | sing | 1.10Å | 1.10Å | |
| C18 | O5 | doub | 1.23Å | 1.24Å | |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| C20 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| N5 | C21 | sing | 1.44Å | 1.47Å | |
| N5 | H28 | sing | 0.99Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.50Å | 1.52Å | |
| C21 | H29 | sing | 1.10Å | 1.10Å | |
| C22 | O7 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | O8 | sing | 1.36Å | 1.36Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| O8 | H31 | sing | 0.97Å | 0.95Å | |
| C27 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | H32 | sing | 1.08Å | 1.08Å | |
| N6 | C29 | sing | 1.46Å | 1.44Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.54Å | |
| C29 | C31 | sing | 1.51Å | 1.53Å | |
| C29 | H34 | sing | 1.08Å | 1.10Å | |
| C30 | O9 | doub | 1.22Å | 1.26Å | |
| C31 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.36Å | Aromatic |
| C32 | H35 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.39Å | 1.42Å | Aromatic |
| C33 | H36 | sing | 1.08Å | 1.08Å | |
| C34 | O10 | sing | 1.36Å | 1.37Å | |
| C34 | C35 | sing | 1.40Å | 1.40Å | Aromatic |
| O10 | H37 | sing | 0.97Å | 0.95Å | |
| C35 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | H38 | sing | 1.08Å | 1.08Å | |
| N7 | C37 | sing | 1.46Å | 1.47Å | |
| O11 | C40 | sing | 1.38Å | 1.39Å | |
| C40 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
| C41 | C43 | doub | 1.38Å | 1.41Å | Aromatic |
| C41 | C44 | sing | 1.50Å | 1.51Å | |
| C43 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | CL2 | sing | 1.73Å | 1.73Å | |
| C45 | O12 | doub | 1.21Å | 1.23Å | |
| C45 | C37 | sing | 1.52Å | 1.52Å | |
| C37 | C44 | sing | 1.51Å | 1.53Å | |
| C44 | O13 | sing | 1.43Å | 1.43Å | |
| N7 | H39 | sing | 0.98Å | 1.00Å | |
| C37 | H40 | sing | 1.10Å | 1.10Å | |
| C38 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.10Å | 1.10Å | |
| N8 | C52 | sing | 1.45Å | 1.44Å | |
| O14 | C46 | sing | 1.36Å | 1.36Å | |
| C46 | C47 | sing | 1.40Å | 1.43Å | Aromatic |
| C46 | C48 | doub | 1.39Å | 1.39Å | Aromatic |
| C47 | C51 | doub | 1.41Å | 1.42Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.37Å | Aromatic |
| C49 | O15 | sing | 1.36Å | 1.38Å | |
| C49 | C50 | doub | 1.39Å | 1.42Å | Aromatic |
| C50 | C51 | sing | 1.39Å | 1.39Å | Aromatic |
| C51 | C52 | sing | 1.51Å | 1.54Å | |
| C52 | C53 | sing | 1.50Å | 1.55Å | |
| C53 | O16 | doub | 1.21Å | 1.23Å | |
| C53 | O17 | sing | 1.34Å | 1.27Å | |
| N8 | H45 | sing | 0.99Å | 1.00Å | |
| C52 | H46 | sing | 1.10Å | 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 | |
| O19 | C54 | sing | 1.43Å | 1.42Å | |
| C55 | C54 | sing | 1.53Å | 1.50Å | |
| C54 | H52 | sing | 1.09Å | 1.10Å | |
| C56 | C55 | sing | 1.53Å | 1.53Å | |
| C55 | H53 | sing | 1.09Å | 1.10Å | |
| C55 | H54 | sing | 1.09Å | 1.10Å | |
| C57 | C56 | sing | 1.53Å | 1.53Å | |
| N9 | C56 | sing | 1.47Å | 1.51Å | |
| C56 | C60 | sing | 1.53Å | 1.51Å | |
| N9 | H55 | sing | 1.01Å | 1.00Å | |
| N9 | H56 | sing | 1.01Å | 1.00Å | |
| O20 | C57 | sing | 1.43Å | 1.44Å | |
| O18 | C57 | sing | 1.43Å | 1.40Å | |
| C57 | C58 | sing | 1.53Å | 1.57Å | |
| O18 | H57 | sing | 0.97Å | 0.95Å | |
| C59 | C58 | sing | 1.53Å | 1.52Å | |
| C58 | O19 | sing | 1.43Å | 1.44Å | |
| C58 | H58 | sing | 1.09Å | 1.10Å | |
| C59 | H59 | sing | 1.09Å | 1.10Å | |
| C59 | H60 | sing | 1.09Å | 1.10Å | |
| C59 | H61 | sing | 1.09Å | 1.10Å | |
| C60 | H62 | sing | 1.09Å | 1.10Å | |
| C60 | H63 | sing | 1.09Å | 1.10Å | |
| C60 | H64 | sing | 1.09Å | 1.10Å | |
| O20 | H65 | sing | 0.97Å | 0.95Å | |
| C3 | N2 | sing | 1.35Å | 1.36Å | |
| C9 | N3 | sing | 1.35Å | 1.32Å | |
| O4 | C25 | sing | 1.38Å | 1.39Å | |
| C18 | N5 | sing | 1.32Å | 1.33Å | |
| C22 | N6 | sing | 1.33Å | 1.34Å | |
| C27 | O11 | sing | 1.38Å | 1.38Å | |
| C30 | N7 | sing | 1.34Å | 1.32Å | |
| C35 | C47 | sing | 1.48Å | 1.47Å | |
| C45 | N8 | sing | 1.34Å | 1.35Å | |
| O13 | C54 | sing | 1.43Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 107.8° | 111.0° |
| C1 | N1 | H1 | 109.9° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| N1 | C2 | C3 | 105.9° | 109.5° |
| N1 | C2 | C4 | 107.1° | 109.5° |
| C2 | N1 | H1 | 109.9° | 111.0° |
| N1 | C2 | H5 | 112.9° | 109.5° |
| C3 | C2 | C4 | 104.4° | 109.5° |
| C2 | C3 | O1 | 119.1° | 120.0° |
| C3 | C2 | H5 | 112.6° | 109.5° |
| C2 | C3 | N2 | 115.6° | 120.0° |
| C2 | C4 | C5 | 113.9° | 109.5° |
| C4 | C2 | H5 | 113.2° | 109.4° |
| C2 | C4 | H6 | 108.4° | 109.5° |
| C2 | C4 | H7 | 108.3° | 109.5° |
| O1 | C3 | N2 | 125.4° | 120.0° |
| C4 | C5 | C6 | 110.6° | 109.5° |
| C4 | C5 | C7 | 111.8° | 109.5° |
| C5 | C4 | H6 | 108.4° | 109.5° |
| C5 | C4 | H7 | 108.4° | 109.5° |
| C4 | C5 | H8 | 107.3° | 109.5° |
| C6 | C5 | C7 | 110.4° | 109.4° |
| C6 | C5 | H8 | 107.8° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.4° |
| C5 | C6 | H11 | 109.4° | 109.5° |
| C7 | C5 | H8 | 108.7° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.4° |
| C5 | C7 | H13 | 109.5° | 109.5° |
| C5 | C7 | H14 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| N2 | C8 | C9 | 114.6° | 109.9° |
| N2 | C8 | C10 | 113.3° | 109.4° |
| C8 | N2 | H15 | 120.4° | 120.0° |
| N2 | C8 | H16 | 107.2° | 109.8° |
| C8 | N2 | C3 | 119.2° | 120.0° |
| C9 | C8 | C10 | 109.1° | 108.1° |
| C8 | C9 | O2 | 118.0° | 118.0° |
| C9 | C8 | H16 | 106.1° | 109.6° |
| C8 | C9 | N3 | 117.5° | 123.3° |
| C8 | C10 | O3 | 109.7° | 110.0° |
| C8 | C10 | C11 | 113.3° | 106.6° |
| C10 | C8 | H16 | 105.9° | 110.0° |
| C8 | C10 | H17 | 108.0° | 110.1° |
| O2 | C9 | N3 | 124.5° | 118.6° |
| CL1 | C14 | C12 | 119.8° | 119.9° |
| CL1 | C14 | C16 | 120.5° | 120.6° |
| O3 | C10 | C11 | 108.0° | 110.1° |
| O3 | C10 | H17 | 109.4° | 109.6° |
| C10 | O3 | H18 | 109.5° | 114.0° |
| C10 | C11 | C12 | 117.8° | 119.0° |
| C10 | C11 | C13 | 122.6° | 121.1° |
| C11 | C10 | H17 | 108.4° | 110.4° |
| C12 | C11 | C13 | 119.4° | 119.9° |
| C11 | C12 | C14 | 119.6° | 120.0° |
| C11 | C12 | H19 | 120.2° | 120.2° |
| C11 | C13 | C15 | 120.6° | 120.4° |
| C11 | C13 | H20 | 119.7° | 120.5° |
| C12 | C14 | C16 | 119.7° | 119.5° |
| C14 | C12 | H19 | 120.2° | 119.8° |
| C13 | C15 | C16 | 119.2° | 119.2° |
| C15 | C13 | H20 | 119.7° | 119.2° |
| C13 | C15 | H21 | 120.4° | 120.8° |
| C14 | C16 | C15 | 121.4° | 120.7° |
| C14 | C16 | O4 | 119.7° | 117.9° |
| C15 | C16 | O4 | 119.0° | 121.3° |
| C16 | C15 | H21 | 120.4° | 120.0° |
| C16 | O4 | C25 | 114.0° | 106.2° |
| H15 | N2 | C3 | 120.4° | 120.0° |
| C17 | N3 | H22 | 119.1° | 121.2° |
| N3 | C17 | C18 | 115.1° | 116.9° |
| N3 | C17 | C19 | 110.9° | 109.0° |
| N3 | C17 | H23 | 108.0° | 107.6° |
| C17 | N3 | C9 | 121.8° | 118.1° |
| H22 | N3 | C9 | 119.1° | 120.7° |
| C18 | C17 | C19 | 108.2° | 108.0° |
| C18 | C17 | H23 | 107.0° | 107.5° |
| C17 | C18 | O5 | 118.0° | 115.9° |
| C17 | C18 | N5 | 117.9° | 128.9° |
| C19 | C17 | H23 | 107.2° | 107.5° |
| C17 | C19 | C20 | 111.8° | 109.5° |
| C17 | C19 | H24 | 108.9° | 109.5° |
| C17 | C19 | H25 | 108.9° | 109.4° |
| O5 | C18 | N5 | 123.9° | 115.2° |
| C20 | C19 | H24 | 108.9° | 109.5° |
| C20 | C19 | H25 | 108.9° | 109.5° |
| C19 | C20 | O6 | 124.0° | 120.0° |
| C19 | C20 | N4 | 115.5° | 120.0° |
| H24 | C19 | H25 | 109.4° | 109.4° |
| O6 | C20 | N4 | 120.5° | 119.9° |
| C20 | N4 | H26 | 120.0° | 120.0° |
| C20 | N4 | H27 | 120.0° | 120.1° |
| H26 | N4 | H27 | 120.0° | 120.0° |
| C21 | N5 | H28 | 120.2° | 116.8° |
| N5 | C21 | C22 | 110.2° | 111.0° |
| N5 | C21 | C23 | 113.9° | 114.7° |
| N5 | C21 | H29 | 108.6° | 108.5° |
| C21 | N5 | C18 | 119.5° | 127.9° |
| H28 | N5 | C18 | 120.2° | 115.3° |
| C22 | C21 | C23 | 108.3° | 107.7° |
| C22 | C21 | H29 | 107.7° | 107.0° |
| C21 | C22 | O7 | 121.9° | 119.5° |
| C21 | C22 | N6 | 114.9° | 121.0° |
| C23 | C21 | H29 | 107.9° | 107.7° |
| C21 | C23 | C24 | 120.8° | 122.0° |
| C21 | C23 | C28 | 119.8° | 119.3° |
| O7 | C22 | N6 | 123.2° | 119.4° |
| C24 | C23 | C28 | 119.3° | 118.7° |
| C23 | C24 | C25 | 119.7° | 120.6° |
| C23 | C24 | H30 | 120.1° | 119.2° |
| C23 | C28 | C27 | 120.5° | 120.6° |
| C23 | C28 | H32 | 119.8° | 120.9° |
| C25 | C24 | H30 | 120.1° | 120.2° |
| C24 | C25 | C26 | 121.7° | 121.1° |
| C24 | C25 | O4 | 123.2° | 117.7° |
| C25 | C26 | O8 | 123.1° | 120.7° |
| C25 | C26 | C27 | 117.7° | 117.7° |
| C26 | C25 | O4 | 115.2° | 121.2° |
| O8 | C26 | C27 | 119.1° | 121.6° |
| C26 | O8 | H31 | 109.5° | 114.0° |
| C26 | C27 | C28 | 121.1° | 121.1° |
| C26 | C27 | O11 | 114.9° | 122.3° |
| C27 | C28 | H32 | 119.8° | 118.5° |
| C28 | C27 | O11 | 123.9° | 116.6° |
| C29 | N6 | H33 | 119.8° | 118.4° |
| N6 | C29 | C30 | 107.5° | 107.7° |
| N6 | C29 | C31 | 117.5° | 108.7° |
| N6 | C29 | H34 | 109.3° | 110.5° |
| C29 | N6 | C22 | 120.4° | 123.9° |
| H33 | N6 | C22 | 119.8° | 117.7° |
| C30 | C29 | C31 | 106.2° | 109.0° |
| C30 | C29 | H34 | 108.0° | 110.7° |
| C29 | C30 | O9 | 117.5° | 118.0° |
| C29 | C30 | N7 | 121.9° | 123.8° |
| C31 | C29 | H34 | 108.0° | 110.0° |
| C29 | C31 | C32 | 119.8° | 122.5° |
| C29 | C31 | C36 | 120.5° | 117.6° |
| O9 | C30 | N7 | 120.5° | 118.2° |
| C32 | C31 | C36 | 119.1° | 119.9° |
| C31 | C32 | C33 | 119.9° | 118.8° |
| C31 | C32 | H35 | 120.0° | 120.0° |
| C31 | C36 | C35 | 122.1° | 122.0° |
| C31 | C36 | H38 | 119.0° | 118.4° |
| C33 | C32 | H35 | 120.0° | 121.2° |
| C32 | C33 | C34 | 120.6° | 121.6° |
| C32 | C33 | H36 | 119.7° | 119.3° |
| C34 | C33 | H36 | 119.7° | 119.2° |
| C33 | C34 | O10 | 120.7° | 117.3° |
| C33 | C34 | C35 | 120.5° | 119.7° |
| O10 | C34 | C35 | 118.7° | 123.0° |
| C34 | O10 | H37 | 109.5° | 114.1° |
| C34 | C35 | C36 | 117.7° | 117.5° |
| C34 | C35 | C47 | 121.2° | 122.5° |
| C35 | C36 | H38 | 119.0° | 119.5° |
| C36 | C35 | C47 | 121.2° | 120.0° |
| N7 | C37 | C45 | 109.1° | 110.4° |
| N7 | C37 | C44 | 109.4° | 114.0° |
| C37 | N7 | H39 | 116.6° | 118.2° |
| N7 | C37 | H40 | 107.6° | 107.2° |
| C37 | N7 | C30 | 126.7° | 123.8° |
| O11 | C40 | C38 | 118.3° | 117.4° |
| O11 | C40 | C39 | 121.7° | 122.2° |
| C40 | O11 | C27 | 114.9° | 107.1° |
| C38 | C40 | C39 | 120.1° | 120.3° |
| C40 | C38 | C42 | 119.8° | 120.1° |
| C40 | C38 | H41 | 120.1° | 119.9° |
| C40 | C39 | C43 | 120.3° | 119.3° |
| C40 | C39 | CL2 | 121.1° | 120.6° |
| C38 | C42 | C41 | 120.9° | 120.0° |
| C42 | C38 | H41 | 120.1° | 120.0° |
| C38 | C42 | H42 | 119.5° | 119.8° |
| C42 | C41 | C43 | 119.4° | 119.7° |
| C42 | C41 | C44 | 122.8° | 119.5° |
| C41 | C42 | H42 | 119.6° | 120.2° |
| C43 | C41 | C44 | 117.0° | 120.8° |
| C41 | C43 | C39 | 119.4° | 120.6° |
| C41 | C43 | H43 | 120.3° | 120.2° |
| C41 | C44 | C37 | 108.0° | 113.7° |
| C41 | C44 | O13 | 113.3° | 108.0° |
| C41 | C44 | H44 | 109.4° | 108.0° |
| C43 | C39 | CL2 | 118.5° | 120.1° |
| C39 | C43 | H43 | 120.3° | 119.2° |
| O12 | C45 | C37 | 121.8° | 120.1° |
| O12 | C45 | N8 | 123.0° | 122.1° |
| C45 | C37 | C44 | 116.4° | 111.2° |
| C45 | C37 | H40 | 107.1° | 105.5° |
| C37 | C45 | N8 | 115.0° | 117.8° |
| C37 | C44 | O13 | 106.6° | 110.3° |
| C44 | C37 | H40 | 106.9° | 108.1° |
| C37 | C44 | H44 | 109.0° | 108.8° |
| O13 | C44 | H44 | 110.5° | 107.8° |
| C44 | O13 | C54 | 116.0° | 114.0° |
| H39 | N7 | C30 | 116.7° | 118.0° |
| N8 | C52 | C51 | 110.8° | 111.4° |
| N8 | C52 | C53 | 112.1° | 111.0° |
| C52 | N8 | H45 | 120.6° | 115.2° |
| N8 | C52 | H46 | 107.6° | 108.2° |
| C52 | N8 | C45 | 118.9° | 130.6° |
| O14 | C46 | C47 | 116.6° | 122.0° |
| O14 | C46 | C48 | 121.0° | 116.5° |
| C46 | O14 | H47 | 109.5° | 114.0° |
| C47 | C46 | C48 | 122.4° | 121.5° |
| C46 | C47 | C51 | 116.3° | 117.6° |
| C46 | C47 | C35 | 119.9° | 118.8° |
| C46 | C48 | C49 | 119.3° | 119.4° |
| C46 | C48 | H48 | 120.4° | 119.8° |
| C47 | C51 | C50 | 121.5° | 119.5° |
| C47 | C51 | C52 | 117.8° | 121.7° |
| C51 | C47 | C35 | 123.7° | 123.5° |
| C48 | C49 | O15 | 120.3° | 120.7° |
| C48 | C49 | C50 | 121.2° | 119.7° |
| C49 | C48 | H48 | 120.3° | 120.8° |
| O15 | C49 | C50 | 118.5° | 119.6° |
| C49 | O15 | H49 | 109.5° | 114.0° |
| C49 | C50 | C51 | 119.2° | 121.0° |
| C49 | C50 | H50 | 120.4° | 115.8° |
| C50 | C51 | C52 | 120.6° | 118.6° |
| C51 | C50 | H50 | 120.4° | 123.2° |
| C51 | C52 | C53 | 113.3° | 111.3° |
| C51 | C52 | H46 | 106.4° | 108.0° |
| C52 | C53 | O16 | 119.6° | 120.0° |
| C52 | C53 | O17 | 114.9° | 120.0° |
| C53 | C52 | H46 | 106.2° | 106.7° |
| O16 | C53 | O17 | 125.3° | 120.0° |
| C53 | O17 | H51 | 109.5° | 117.0° |
| H45 | N8 | C45 | 120.5° | 114.2° |
| O19 | C54 | C55 | 114.3° | 109.5° |
| O19 | C54 | H52 | 107.8° | 109.5° |
| C54 | O19 | C58 | 114.4° | 114.1° |
| O19 | C54 | O13 | 111.6° | 109.5° |
| C55 | C54 | H52 | 106.8° | 109.5° |
| C54 | C55 | C56 | 113.5° | 109.2° |
| C54 | C55 | H53 | 108.4° | 109.5° |
| C54 | C55 | H54 | 108.5° | 109.5° |
| C55 | C54 | O13 | 107.8° | 109.5° |
| H52 | C54 | O13 | 108.1° | 109.4° |
| C56 | C55 | H53 | 108.5° | 109.5° |
| C56 | C55 | H54 | 108.4° | 109.6° |
| C55 | C56 | C57 | 108.2° | 109.0° |
| C55 | C56 | N9 | 108.3° | 109.6° |
| C55 | C56 | C60 | 113.6° | 109.6° |
| H53 | C55 | H54 | 109.5° | 109.6° |
| C57 | C56 | N9 | 107.0° | 109.6° |
| C57 | C56 | C60 | 112.5° | 109.5° |
| C56 | C57 | O20 | 111.7° | 109.5° |
| C56 | C57 | O18 | 110.0° | 109.5° |
| C56 | C57 | C58 | 110.5° | 109.2° |
| N9 | C56 | C60 | 107.1° | 109.5° |
| C56 | N9 | H55 | 109.5° | 111.0° |
| C56 | N9 | H56 | 109.5° | 111.0° |
| C56 | C60 | H62 | 109.5° | 109.5° |
| C56 | C60 | H63 | 109.5° | 109.5° |
| C56 | C60 | H64 | 109.5° | 109.5° |
| H55 | N9 | H56 | 109.4° | 111.0° |
| O20 | C57 | O18 | 108.8° | 109.6° |
| O20 | C57 | C58 | 107.5° | 109.6° |
| C57 | O20 | H65 | 109.5° | 114.1° |
| O18 | C57 | C58 | 108.3° | 109.5° |
| C57 | O18 | H57 | 109.5° | 114.0° |
| C57 | C58 | C59 | 113.4° | 109.5° |
| C57 | C58 | O19 | 108.2° | 109.4° |
| C57 | C58 | H58 | 108.6° | 109.5° |
| C59 | C58 | O19 | 106.9° | 109.5° |
| C59 | C58 | H58 | 109.3° | 109.5° |
| C58 | C59 | H59 | 109.5° | 109.5° |
| C58 | C59 | H60 | 109.5° | 109.5° |
| C58 | C59 | H61 | 109.5° | 109.4° |
| O19 | C58 | H58 | 110.4° | 109.4° |
| H59 | C59 | H60 | 109.5° | 109.5° |
| H59 | C59 | H61 | 109.5° | 109.5° |
| H60 | C59 | H61 | 109.5° | 109.5° |
| H62 | C60 | H63 | 109.4° | 109.5° |
| H62 | C60 | H64 | 109.5° | 109.5° |
| H63 | C60 | H64 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 119.8° | 124.0° |
| C1 | N1 | C2 | C3 | 63.3° | 87.2° |
| C1 | N1 | C2 | C4 | 174.4° | 152.7° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 60.3° | 32.8° |
| N1 | C2 | C3 | C4 | 112.9° | 120.0° |
| N1 | C2 | C3 | H5 | 123.8° | 120.0° |
| N1 | C2 | C4 | H5 | 125.1° | 120.0° |
| N1 | C2 | C3 | O1 | 55.6° | 25.8° |
| N1 | C2 | C4 | C5 | 175.7° | 65.0° |
| C2 | N1 | C1 | H2 | 180.0° | 175.1° |
| C2 | N1 | C1 | H3 | 60.0° | 64.9° |
| C2 | N1 | C1 | H4 | 60.0° | 55.1° |
| N1 | C2 | C4 | H6 | 55.0° | 175.0° |
| N1 | C2 | C4 | H7 | 63.7° | 55.1° |
| N1 | C2 | C3 | N2 | 124.0° | 154.2° |
| C3 | C2 | C4 | H5 | 122.9° | 120.0° |
| C2 | C3 | O1 | N2 | 179.6° | 180.0° |
| C3 | C2 | C4 | C5 | 63.6° | 175.0° |
| C3 | C2 | N1 | H1 | 56.4° | 36.7° |
| C3 | C2 | C4 | H6 | 57.0° | 55.0° |
| C3 | C2 | C4 | H7 | 175.7° | 64.9° |
| C2 | C3 | N2 | C8 | 174.8° | 180.0° |
| C2 | C3 | N2 | H15 | 5.1° | 0.0° |
| C4 | C2 | C3 | O1 | 57.3° | 94.2° |
| C2 | C4 | C5 | H6 | 120.7° | 120.0° |
| C2 | C4 | C5 | H7 | 120.6° | 120.1° |
| C2 | C4 | C5 | C6 | 168.9° | 65.0° |
| C2 | C4 | C5 | C7 | 67.7° | 175.0° |
| C4 | C2 | N1 | H1 | 54.6° | 83.3° |
| C2 | C4 | H6 | H7 | 118.0° | 120.0° |
| C2 | C4 | C5 | H8 | 51.5° | 55.0° |
| C4 | C2 | C3 | N2 | 123.0° | 85.8° |
| O1 | C3 | C2 | H5 | 179.4° | 145.8° |
| O1 | C3 | N2 | C8 | 5.6° | 0.0° |
| O1 | C3 | N2 | H15 | 174.4° | 180.0° |
| C4 | C5 | C6 | C7 | 124.3° | 120.0° |
| C4 | C5 | C6 | H8 | 117.1° | 120.0° |
| C4 | C5 | C7 | H8 | 118.3° | 120.1° |
| C5 | C4 | C2 | H5 | 59.2° | 55.0° |
| C5 | C4 | H6 | H7 | 118.0° | 120.0° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | H10 | 60.0° | 60.0° |
| 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 | 118.1° | 119.9° |
| C6 | C5 | C4 | H6 | 48.2° | 55.0° |
| C6 | C5 | C4 | H7 | 70.5° | 174.9° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | H9 | H11 | 120.0° | 120.1° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | C5 | C7 | H12 | 56.4° | 180.0° |
| C6 | C5 | C7 | H13 | 63.6° | 60.0° |
| C6 | C5 | C7 | H14 | 176.4° | 60.0° |
| C7 | C5 | C4 | H6 | 171.7° | 65.0° |
| C7 | C5 | C4 | H7 | 53.0° | 55.0° |
| C7 | C5 | C6 | H9 | 55.7° | 60.1° |
| C7 | C5 | C6 | H10 | 175.7° | 180.0° |
| C7 | C5 | C6 | H11 | 64.3° | 60.0° |
| C5 | C7 | H12 | H13 | 120.0° | 120.0° |
| C5 | C7 | H12 | H14 | 120.0° | 120.0° |
| C5 | C7 | H13 | H14 | 120.0° | 120.0° |
| H1 | N1 | C1 | H2 | 60.3° | 60.9° |
| H1 | N1 | C1 | H3 | 59.8° | 59.1° |
| H1 | N1 | C1 | H4 | 179.8° | 179.0° |
| H1 | N1 | C2 | H5 | 179.9° | 156.8° |
| H2 | C1 | H3 | H4 | 119.9° | 120.0° |
| H5 | C2 | C4 | H6 | 179.9° | 65.0° |
| H5 | C2 | C4 | H7 | 61.4° | 175.0° |
| H5 | C2 | C3 | N2 | 0.2° | 34.2° |
| H6 | C4 | C5 | H8 | 69.2° | 175.0° |
| H7 | C4 | C5 | H8 | 172.1° | 65.1° |
| H8 | C5 | C6 | H9 | 63.0° | 59.9° |
| H8 | C5 | C6 | H10 | 57.1° | 60.0° |
| H8 | C5 | C6 | H11 | 177.1° | 180.0° |
| H8 | C5 | C7 | H12 | 61.7° | 60.0° |
| H8 | C5 | C7 | H13 | 178.3° | 59.9° |
| H8 | C5 | C7 | H14 | 58.3° | 180.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.1° |
| N2 | C8 | C9 | C10 | 128.3° | 119.3° |
| N2 | C8 | C9 | H16 | 118.0° | 120.7° |
| N2 | C8 | C10 | H16 | 117.2° | 120.7° |
| N2 | C8 | C9 | O2 | 169.2° | 38.0° |
| N2 | C8 | C10 | O3 | 44.3° | 60.5° |
| N2 | C8 | C10 | C11 | 76.5° | 179.9° |
| C8 | N2 | H15 | C3 | 180.0° | 180.0° |
| N2 | C8 | C10 | H17 | 163.5° | 60.5° |
| N2 | C8 | C9 | N3 | 7.9° | 141.7° |
| C9 | C8 | C10 | H16 | 113.8° | 119.6° |
| C8 | C9 | O2 | N3 | 176.8° | 179.7° |
| C9 | C8 | C10 | O3 | 173.3° | 59.2° |
| C9 | C8 | C10 | C11 | 52.5° | 60.2° |
| C9 | C8 | N2 | H15 | 54.3° | 95.0° |
| C9 | C8 | C10 | H17 | 67.5° | 179.9° |
| C8 | C9 | N3 | C17 | 165.5° | 178.7° |
| C8 | C9 | N3 | H22 | 14.5° | 2.1° |
| C9 | C8 | N2 | C3 | 125.6° | 85.0° |
| C10 | C8 | C9 | O2 | 62.5° | 81.3° |
| C8 | C10 | O3 | C11 | 123.9° | 117.2° |
| C8 | C10 | O3 | H17 | 118.3° | 121.2° |
| C8 | C10 | C11 | H17 | 119.8° | 119.5° |
| C8 | C10 | C11 | C12 | 99.1° | 78.1° |
| C8 | C10 | C11 | C13 | 77.3° | 102.5° |
| C10 | C8 | N2 | H15 | 71.8° | 23.6° |
| C8 | C10 | O3 | H18 | 180.0° | 179.9° |
| C10 | C8 | N2 | C3 | 108.2° | 156.4° |
| C10 | C8 | C9 | N3 | 120.4° | 99.0° |
| O2 | C9 | C8 | H16 | 51.2° | 158.7° |
| O2 | C9 | N3 | C17 | 11.3° | 1.0° |
| O2 | C9 | N3 | H22 | 168.7° | 178.2° |
| CL1 | C14 | C12 | C11 | 179.2° | 178.2° |
| CL1 | C14 | C12 | C16 | 178.5° | 179.4° |
| CL1 | C14 | C16 | C15 | 178.6° | 173.7° |
| CL1 | C14 | C16 | O4 | 0.6° | 11.3° |
| CL1 | C14 | C12 | H19 | 0.8° | 2.0° |
| O3 | C10 | C11 | H17 | 118.4° | 121.2° |
| O3 | C10 | C11 | C12 | 139.1° | 162.6° |
| O3 | C10 | C11 | C13 | 44.5° | 16.8° |
| O3 | C10 | C8 | H16 | 72.9° | 178.8° |
| C10 | C11 | C12 | C13 | 176.5° | 179.3° |
| C10 | C11 | C12 | C14 | 174.3° | 176.6° |
| C10 | C11 | C13 | C15 | 173.2° | 175.9° |
| C11 | C10 | C8 | H16 | 166.3° | 59.4° |
| C11 | C10 | O3 | H18 | 56.1° | 62.9° |
| C10 | C11 | C12 | H19 | 5.7° | 3.2° |
| C10 | C11 | C13 | H20 | 6.8° | 4.5° |
| C11 | C12 | C14 | H19 | 180.0° | 179.8° |
| C12 | C11 | C13 | C15 | 3.2° | 4.8° |
| C11 | C12 | C14 | C16 | 0.8° | 1.2° |
| C12 | C11 | C10 | H17 | 20.6° | 41.4° |
| C12 | C11 | C13 | H20 | 176.8° | 174.8° |
| C13 | C11 | C12 | C14 | 2.3° | 4.0° |
| C11 | C13 | C15 | H20 | 180.0° | 179.6° |
| C11 | C13 | C15 | C16 | 1.1° | 0.4° |
| C13 | C11 | C10 | H17 | 162.9° | 138.0° |
| C13 | C11 | C12 | H19 | 177.7° | 176.2° |
| C11 | C13 | C15 | H21 | 178.9° | 179.8° |
| C12 | C14 | C16 | C15 | 2.9° | 5.7° |
| C12 | C14 | C16 | O4 | 177.9° | 169.3° |
| C13 | C15 | C16 | C14 | 2.0° | 4.9° |
| C13 | C15 | C16 | H21 | 180.0° | 179.8° |
| C13 | C15 | C16 | O4 | 178.8° | 169.9° |
| C14 | C16 | C15 | O4 | 179.2° | 174.8° |
| C16 | C14 | C12 | H19 | 179.3° | 178.6° |
| C14 | C16 | C15 | H21 | 178.0° | 174.9° |
| C14 | C16 | O4 | C25 | 89.2° | 61.7° |
| C16 | C15 | C13 | H20 | 178.9° | 179.3° |
| C15 | C16 | O4 | C25 | 91.6° | 113.2° |
| O4 | C16 | C15 | H21 | 1.2° | 10.3° |
| C16 | O4 | C25 | C24 | 6.1° | 36.1° |
| C16 | O4 | C25 | C26 | 172.9° | 143.8° |
| H15 | N2 | C8 | H16 | 171.7° | 144.4° |
| H16 | C8 | C10 | H17 | 46.3° | 60.3° |
| H16 | C8 | N2 | C3 | 8.3° | 35.6° |
| H16 | C8 | C9 | N3 | 125.9° | 21.0° |
| H17 | C10 | O3 | H18 | 61.7° | 58.7° |
| H20 | C13 | C15 | H21 | 1.1° | 0.5° |
| C17 | N3 | H22 | C9 | 180.0° | 179.1° |
| N3 | C17 | C18 | C19 | 124.7° | 123.3° |
| N3 | C17 | C18 | H23 | 120.0° | 121.0° |
| N3 | C17 | C19 | H23 | 117.7° | 116.3° |
| N3 | C17 | C18 | O5 | 123.0° | 129.9° |
| N3 | C17 | C19 | C20 | 77.3° | 173.4° |
| N3 | C17 | C19 | H24 | 43.0° | 53.4° |
| N3 | C17 | C19 | H25 | 162.3° | 66.5° |
| N3 | C17 | C18 | N5 | 61.5° | 49.8° |
| H22 | N3 | C17 | C18 | 69.3° | 28.8° |
| H22 | N3 | C17 | C19 | 54.0° | 94.0° |
| H22 | N3 | C17 | H23 | 171.2° | 149.8° |
| C18 | C17 | C19 | H23 | 115.2° | 115.7° |
| C17 | C18 | O5 | N5 | 175.2° | 179.8° |
| C18 | C17 | C19 | C20 | 155.5° | 58.6° |
| C18 | C17 | C19 | H24 | 84.1° | 178.6° |
| C18 | C17 | C19 | H25 | 35.1° | 61.5° |
| C17 | C18 | N5 | C21 | 171.9° | 57.6° |
| C17 | C18 | N5 | H28 | 8.1° | 121.3° |
| C18 | C17 | N3 | C9 | 110.7° | 152.1° |
| C19 | C17 | C18 | O5 | 112.3° | 106.8° |
| C17 | C19 | C20 | H24 | 120.4° | 120.0° |
| C17 | C19 | C20 | H25 | 120.4° | 120.0° |
| C17 | C19 | H24 | H25 | 118.9° | 120.0° |
| C17 | C19 | C20 | O6 | 8.6° | 6.1° |
| C17 | C19 | C20 | N4 | 171.7° | 173.9° |
| C19 | C17 | N3 | C9 | 126.0° | 85.1° |
| C19 | C17 | C18 | N5 | 63.2° | 73.4° |
| H23 | C17 | C18 | O5 | 3.0° | 8.9° |
| H23 | C17 | C19 | C20 | 40.3° | 57.2° |
| H23 | C17 | C19 | H24 | 160.7° | 62.9° |
| H23 | C17 | C19 | H25 | 80.0° | 177.2° |
| H23 | C17 | N3 | C9 | 8.8° | 31.1° |
| H23 | C17 | C18 | N5 | 178.5° | 170.9° |
| O5 | C18 | N5 | C21 | 3.3° | 122.2° |
| O5 | C18 | N5 | H28 | 176.7° | 59.0° |
| C20 | C19 | H24 | H25 | 118.9° | 120.0° |
| C19 | C20 | O6 | N4 | 179.6° | 180.0° |
| C19 | C20 | N4 | H26 | 179.7° | 0.0° |
| C19 | C20 | N4 | H27 | 0.3° | 180.0° |
| H24 | C19 | C20 | O6 | 111.7° | 113.9° |
| H24 | C19 | C20 | N4 | 67.9° | 66.1° |
| H25 | C19 | C20 | O6 | 129.0° | 126.1° |
| H25 | C19 | C20 | N4 | 51.4° | 53.9° |
| O6 | C20 | N4 | H26 | 0.0° | 180.0° |
| O6 | C20 | N4 | H27 | 180.0° | 0.0° |
| C20 | N4 | H26 | H27 | 180.0° | 180.0° |
| C21 | N5 | H28 | C18 | 180.0° | 179.0° |
| N5 | C21 | C22 | C23 | 125.2° | 126.3° |
| N5 | C21 | C22 | H29 | 118.3° | 118.2° |
| N5 | C21 | C23 | H29 | 120.6° | 120.9° |
| N5 | C21 | C22 | O7 | 52.1° | 49.3° |
| N5 | C21 | C23 | C24 | 10.2° | 57.5° |
| N5 | C21 | C23 | C28 | 166.6° | 123.4° |
| N5 | C21 | C22 | N6 | 131.0° | 130.3° |
| H28 | N5 | C21 | C22 | 40.9° | 64.3° |
| H28 | N5 | C21 | C23 | 81.1° | 58.0° |
| H28 | N5 | C21 | H29 | 158.7° | 178.4° |
| C22 | C21 | C23 | H29 | 116.4° | 115.1° |
| C21 | C22 | O7 | N6 | 176.7° | 179.6° |
| C22 | C21 | C23 | C24 | 133.3° | 178.5° |
| C22 | C21 | C23 | C28 | 43.6° | 0.7° |
| C21 | C22 | N6 | C29 | 163.7° | 164.4° |
| C21 | C22 | N6 | H33 | 16.3° | 14.9° |
| C22 | C21 | N5 | C18 | 139.1° | 116.9° |
| C23 | C21 | C22 | O7 | 73.2° | 77.0° |
| C21 | C23 | C24 | C28 | 176.8° | 179.1° |
| C21 | C23 | C24 | C25 | 177.0° | 177.9° |
| C21 | C23 | C24 | H30 | 3.0° | 3.2° |
| C21 | C23 | C28 | C27 | 175.0° | 178.6° |
| C21 | C23 | C28 | H32 | 5.0° | 1.5° |
| C23 | C21 | N5 | C18 | 98.9° | 120.9° |
| C23 | C21 | C22 | N6 | 103.7° | 103.4° |
| H29 | C21 | C22 | O7 | 170.3° | 167.5° |
| H29 | C21 | C23 | C24 | 110.4° | 63.4° |
| H29 | C21 | C23 | C28 | 72.8° | 115.7° |
| H29 | C21 | N5 | C18 | 21.3° | 0.5° |
| H29 | C21 | C22 | N6 | 12.7° | 12.1° |
| O7 | C22 | N6 | C29 | 13.2° | 16.0° |
| O7 | C22 | N6 | H33 | 166.8° | 164.7° |
| C23 | C24 | C25 | H30 | 180.0° | 178.9° |
| C23 | C24 | C25 | C26 | 1.7° | 3.4° |
| C24 | C23 | C28 | C27 | 1.9° | 0.5° |
| C24 | C23 | C28 | H32 | 178.1° | 179.4° |
| C23 | C24 | C25 | O4 | 179.3° | 176.5° |
| C28 | C23 | C24 | C25 | 0.2° | 1.3° |
| C28 | C23 | C24 | H30 | 179.8° | 177.7° |
| C23 | C28 | C27 | C26 | 2.6° | 1.9° |
| C23 | C28 | C27 | H32 | 180.0° | 179.9° |
| C23 | C28 | C27 | O11 | 176.6° | 174.7° |
| C24 | C25 | C26 | O4 | 179.0° | 179.9° |
| C24 | C25 | C26 | O8 | 174.4° | 176.1° |
| C24 | C25 | C26 | C27 | 1.0° | 4.7° |
| H30 | C24 | C25 | C26 | 178.3° | 175.5° |
| H30 | C24 | C25 | O4 | 0.6° | 4.6° |
| C25 | C26 | O8 | C27 | 175.4° | 179.2° |
| C25 | C26 | O8 | H31 | 180.0° | 90.0° |
| C25 | C26 | C27 | C28 | 1.1° | 3.9° |
| C25 | C26 | C27 | O11 | 178.2° | 172.5° |
| O8 | C26 | C27 | C28 | 176.8° | 176.9° |
| O8 | C26 | C25 | O4 | 4.6° | 4.0° |
| O8 | C26 | C27 | O11 | 2.5° | 6.7° |
| C27 | C26 | O8 | H31 | 4.6° | 89.1° |
| C26 | C27 | C28 | O11 | 179.2° | 176.7° |
| C26 | C27 | C28 | H32 | 177.4° | 178.0° |
| C26 | C27 | O11 | C40 | 147.8° | 124.4° |
| C27 | C26 | C25 | O4 | 179.9° | 175.2° |
| C28 | C27 | O11 | C40 | 31.4° | 52.2° |
| H32 | C28 | C27 | O11 | 3.4° | 5.4° |
| C29 | N6 | H33 | C22 | 180.0° | 179.3° |
| N6 | C29 | C30 | C31 | 126.6° | 117.9° |
| N6 | C29 | C30 | H34 | 117.8° | 121.0° |
| N6 | C29 | C31 | H34 | 124.2° | 121.2° |
| N6 | C29 | C30 | O9 | 28.0° | 10.9° |
| N6 | C29 | C31 | C32 | 57.6° | 70.4° |
| N6 | C29 | C31 | C36 | 131.4° | 111.4° |
| N6 | C29 | C30 | N7 | 156.1° | 168.4° |
| H33 | N6 | C29 | C30 | 36.4° | 47.7° |
| H33 | N6 | C29 | C31 | 83.2° | 70.3° |
| H33 | N6 | C29 | H34 | 153.3° | 168.8° |
| C30 | C29 | C31 | H34 | 115.6° | 121.6° |
| C29 | C30 | O9 | N7 | 175.9° | 179.3° |
| C30 | C29 | C31 | C32 | 62.6° | 172.4° |
| C30 | C29 | C31 | C36 | 108.4° | 5.8° |
| C29 | C30 | N7 | C37 | 2.9° | 176.0° |
| C29 | C30 | N7 | H39 | 177.1° | 4.0° |
| C30 | C29 | N6 | C22 | 143.7° | 131.6° |
| C31 | C29 | C30 | O9 | 98.5° | 107.0° |
| C29 | C31 | C32 | C36 | 171.1° | 178.2° |
| C29 | C31 | C32 | C33 | 170.5° | 176.0° |
| C29 | C31 | C32 | H35 | 9.5° | 4.7° |
| C29 | C31 | C36 | C35 | 168.2° | 174.3° |
| C29 | C31 | C36 | H38 | 11.7° | 8.8° |
| C31 | C29 | N6 | C22 | 96.8° | 110.4° |
| C31 | C29 | C30 | N7 | 77.3° | 73.7° |
| H34 | C29 | C30 | O9 | 145.8° | 131.9° |
| H34 | C29 | C31 | C32 | 178.2° | 50.9° |
| H34 | C29 | C31 | C36 | 7.2° | 127.4° |
| H34 | C29 | N6 | C22 | 26.8° | 10.5° |
| H34 | C29 | C30 | N7 | 38.4° | 47.4° |
| O9 | C30 | N7 | C37 | 178.6° | 4.7° |
| O9 | C30 | N7 | H39 | 1.4° | 175.2° |
| C31 | C32 | C33 | H35 | 180.0° | 179.3° |
| C31 | C32 | C33 | C34 | 1.3° | 0.2° |
| C31 | C32 | C33 | H36 | 178.7° | 179.9° |
| C32 | C31 | C36 | C35 | 2.8° | 7.4° |
| C32 | C31 | C36 | H38 | 177.2° | 169.5° |
| C36 | C31 | C32 | C33 | 0.6° | 5.8° |
| C36 | C31 | C32 | H35 | 179.4° | 173.5° |
| C31 | C36 | C35 | C34 | 3.0° | 2.7° |
| C31 | C36 | C35 | H38 | 180.0° | 176.9° |
| C31 | C36 | C35 | C47 | 176.6° | 177.5° |
| C32 | C33 | C34 | H36 | 180.0° | 179.7° |
| C32 | C33 | C34 | O10 | 177.4° | 173.6° |
| C32 | C33 | C34 | C35 | 1.0° | 4.8° |
| H35 | C32 | C33 | C34 | 178.7° | 179.5° |
| H35 | C32 | C33 | H36 | 1.3° | 0.8° |
| C33 | C34 | O10 | C35 | 178.4° | 178.4° |
| C33 | C34 | O10 | H37 | 180.0° | 85.0° |
| C33 | C34 | C35 | C36 | 1.1° | 3.3° |
| C33 | C34 | C35 | C47 | 178.5° | 176.5° |
| H36 | C33 | C34 | O10 | 2.7° | 6.1° |
| H36 | C33 | C34 | C35 | 179.0° | 175.4° |
| O10 | C34 | C35 | C36 | 179.5° | 175.0° |
| O10 | C34 | C35 | C47 | 0.1° | 5.2° |
| C35 | C34 | O10 | H37 | 1.6° | 93.4° |
| C34 | C35 | C36 | C47 | 179.6° | 179.8° |
| C34 | C35 | C36 | H38 | 177.0° | 174.1° |
| C34 | C35 | C47 | C46 | 79.5° | 32.3° |
| C34 | C35 | C47 | C51 | 103.0° | 151.0° |
| C36 | C35 | C47 | C46 | 100.9° | 147.5° |
| C36 | C35 | C47 | C51 | 76.7° | 29.2° |
| H38 | C36 | C35 | C47 | 3.4° | 5.7° |
| N7 | C37 | C44 | C41 | 56.6° | 11.3° |
| N7 | C37 | C45 | O12 | 29.0° | 157.0° |
| N7 | C37 | C45 | C44 | 124.4° | 127.5° |
| N7 | C37 | C45 | H40 | 116.2° | 115.5° |
| N7 | C37 | C44 | H40 | 116.3° | 119.1° |
| N7 | C37 | C44 | O13 | 65.3° | 110.2° |
| C37 | N7 | H39 | C30 | 180.0° | 179.9° |
| N7 | C37 | C44 | H44 | 175.3° | 131.8° |
| N7 | C37 | C45 | N8 | 147.8° | 25.0° |
| O11 | C40 | C38 | C39 | 179.8° | 179.4° |
| O11 | C40 | C38 | C42 | 177.4° | 178.4° |
| O11 | C40 | C39 | C43 | 175.7° | 178.0° |
| O11 | C40 | C39 | CL2 | 1.4° | 1.3° |
| O11 | C40 | C38 | H41 | 2.6° | 1.7° |
| C40 | C38 | C42 | H41 | 180.0° | 179.9° |
| C40 | C38 | C42 | C41 | 1.1° | 0.0° |
| C38 | C40 | C39 | C43 | 4.1° | 1.3° |
| C38 | C40 | C39 | CL2 | 178.8° | 179.3° |
| C40 | C38 | C42 | H42 | 178.9° | 180.0° |
| C38 | C40 | O11 | C27 | 121.8° | 41.5° |
| C39 | C40 | C38 | C42 | 2.4° | 1.1° |
| C40 | C39 | C43 | C41 | 2.2° | 0.6° |
| C40 | C39 | C43 | CL2 | 177.2° | 179.4° |
| C39 | C40 | C38 | H41 | 177.6° | 178.9° |
| C40 | C39 | C43 | H43 | 177.8° | 179.3° |
| C39 | C40 | O11 | C27 | 58.0° | 137.9° |
| C38 | C42 | C41 | H42 | 180.0° | 180.0° |
| C38 | C42 | C41 | C43 | 3.0° | 0.8° |
| C38 | C42 | C41 | C44 | 166.3° | 179.5° |
| C42 | C41 | C43 | C44 | 169.9° | 179.8° |
| C42 | C41 | C43 | C39 | 1.3° | 0.5° |
| C42 | C41 | C44 | C37 | 97.0° | 122.4° |
| C42 | C41 | C44 | O13 | 20.7° | 0.4° |
| C41 | C42 | C38 | H41 | 178.9° | 180.0° |
| C42 | C41 | C43 | H43 | 178.7° | 179.6° |
| C42 | C41 | C44 | H44 | 144.5° | 116.8° |
| C41 | C43 | C39 | H43 | 180.0° | 179.9° |
| C41 | C43 | C39 | CL2 | 179.4° | 180.0° |
| C43 | C41 | C44 | C37 | 72.5° | 57.9° |
| C43 | C41 | C44 | O13 | 169.7° | 179.3° |
| C43 | C41 | C42 | H42 | 177.0° | 179.2° |
| C43 | C41 | C44 | H44 | 46.0° | 63.0° |
| C44 | C41 | C43 | C39 | 168.6° | 179.8° |
| C41 | C44 | C37 | C45 | 179.1° | 136.9° |
| C41 | C44 | C37 | O13 | 122.0° | 121.5° |
| C41 | C44 | C37 | H44 | 118.7° | 120.4° |
| C41 | C44 | O13 | H44 | 123.1° | 116.5° |
| C41 | C44 | C37 | H40 | 59.6° | 107.7° |
| C44 | C41 | C42 | H42 | 13.7° | 0.5° |
| C44 | C41 | C43 | H43 | 11.3° | 0.1° |
| C41 | C44 | O13 | C54 | 71.6° | 85.2° |
| CL2 | C39 | C43 | H43 | 0.6° | 0.1° |
| O12 | C45 | C37 | N8 | 176.8° | 178.1° |
| O12 | C45 | C37 | C44 | 95.4° | 29.5° |
| O12 | C45 | C37 | H40 | 145.2° | 87.5° |
| O12 | C45 | N8 | C52 | 13.8° | 52.2° |
| O12 | C45 | N8 | H45 | 166.2° | 127.1° |
| C45 | C37 | C44 | H40 | 119.5° | 115.4° |
| C45 | C37 | C44 | O13 | 58.9° | 15.4° |
| C45 | C37 | N7 | H39 | 75.7° | 115.4° |
| C45 | C37 | C44 | H44 | 60.4° | 102.7° |
| C37 | C45 | N8 | C52 | 163.0° | 129.7° |
| C37 | C45 | N8 | H45 | 17.0° | 50.9° |
| C45 | C37 | N7 | C30 | 104.3° | 64.7° |
| C37 | C44 | O13 | H44 | 118.3° | 118.7° |
| C44 | C37 | N7 | H39 | 52.7° | 118.7° |
| C44 | C37 | N7 | C30 | 127.3° | 61.2° |
| C44 | C37 | C45 | N8 | 87.8° | 152.5° |
| C37 | C44 | O13 | C54 | 169.9° | 150.0° |
| O13 | C44 | C37 | H40 | 178.4° | 130.8° |
| C44 | O13 | C54 | O19 | 66.6° | 65.0° |
| C44 | O13 | C54 | C55 | 167.1° | 175.0° |
| C44 | O13 | C54 | H52 | 51.9° | 55.0° |
| H39 | N7 | C37 | H40 | 168.5° | 0.9° |
| H40 | C37 | C44 | H44 | 59.1° | 12.7° |
| H40 | C37 | N7 | C30 | 11.5° | 179.2° |
| H40 | C37 | C45 | N8 | 31.6° | 90.6° |
| H41 | C38 | C42 | H42 | 1.2° | 0.1° |
| H44 | C44 | O13 | C54 | 51.5° | 31.3° |
| N8 | C52 | C51 | C47 | 73.9° | 73.3° |
| N8 | C52 | C51 | C50 | 109.2° | 101.3° |
| N8 | C52 | C51 | C53 | 127.0° | 124.5° |
| N8 | C52 | C51 | H46 | 116.6° | 118.7° |
| N8 | C52 | C53 | H46 | 117.2° | 117.7° |
| N8 | C52 | C53 | O16 | 20.7° | 20.0° |
| N8 | C52 | C53 | O17 | 164.5° | 160.0° |
| C52 | N8 | H45 | C45 | 180.0° | 179.5° |
| O14 | C46 | C47 | C48 | 179.2° | 179.1° |
| O14 | C46 | C47 | C51 | 179.6° | 168.5° |
| O14 | C46 | C48 | C49 | 178.0° | 176.6° |
| O14 | C46 | C48 | H48 | 2.0° | 3.2° |
| O14 | C46 | C47 | C35 | 1.9° | 8.4° |
| C46 | C47 | C51 | C35 | 177.6° | 176.8° |
| C47 | C46 | C48 | C49 | 1.2° | 4.3° |
| C46 | C47 | C51 | C50 | 1.3° | 13.2° |
| C46 | C47 | C51 | C52 | 175.6° | 161.3° |
| C47 | C46 | O14 | H47 | 180.0° | 89.9° |
| C47 | C46 | C48 | H48 | 178.9° | 175.9° |
| C48 | C46 | C47 | C51 | 0.4° | 12.4° |
| C46 | C48 | C49 | H48 | 180.0° | 179.8° |
| C46 | C48 | C49 | O15 | 178.6° | 178.2° |
| C46 | C48 | C49 | C50 | 1.9° | 3.2° |
| C48 | C46 | O14 | H47 | 0.8° | 91.0° |
| C48 | C46 | C47 | C35 | 177.3° | 170.6° |
| C47 | C51 | C50 | C49 | 0.7° | 6.2° |
| C47 | C51 | C50 | C52 | 176.8° | 174.7° |
| C47 | C51 | C52 | C53 | 159.1° | 162.2° |
| C47 | C51 | C52 | H46 | 42.7° | 45.4° |
| C47 | C51 | C50 | H50 | 179.3° | 173.4° |
| C48 | C49 | O15 | C50 | 179.5° | 178.6° |
| C48 | C49 | C50 | C51 | 1.0° | 2.2° |
| C48 | C49 | O15 | H49 | 180.0° | 90.0° |
| C48 | C49 | C50 | H50 | 179.0° | 178.2° |
| O15 | C49 | C50 | C51 | 179.5° | 179.2° |
| O15 | C49 | C48 | H48 | 1.3° | 2.0° |
| O15 | C49 | C50 | H50 | 0.5° | 0.5° |
| C49 | C50 | C51 | H50 | 180.0° | 179.6° |
| C49 | C50 | C51 | C52 | 176.2° | 168.5° |
| C50 | C49 | C48 | H48 | 178.1° | 176.6° |
| C50 | C49 | O15 | H49 | 0.5° | 88.7° |
| C50 | C51 | C52 | C53 | 17.8° | 23.2° |
| C50 | C51 | C52 | H46 | 134.2° | 140.0° |
| C50 | C51 | C47 | C35 | 176.3° | 170.0° |
| C51 | C52 | C53 | H46 | 116.5° | 117.6° |
| C51 | C52 | C53 | O16 | 105.6° | 104.7° |
| C51 | C52 | C53 | O17 | 69.2° | 75.3° |
| C51 | C52 | N8 | H45 | 38.5° | 21.9° |
| C52 | C51 | C50 | H50 | 3.9° | 11.9° |
| C52 | C51 | C47 | C35 | 6.8° | 15.4° |
| C51 | C52 | N8 | C45 | 141.4° | 157.5° |
| C52 | C53 | O16 | O17 | 174.3° | 179.9° |
| C53 | C52 | N8 | H45 | 89.1° | 146.5° |
| C52 | C53 | O17 | H51 | 174.5° | 180.0° |
| C53 | C52 | N8 | C45 | 90.9° | 32.9° |
| O16 | C53 | C52 | H46 | 137.9° | 137.6° |
| O16 | C53 | O17 | H51 | 0.0° | 0.0° |
| O17 | C53 | C52 | H46 | 47.3° | 42.3° |
| H45 | N8 | C52 | H46 | 154.4° | 96.7° |
| H46 | C52 | N8 | C45 | 25.6° | 83.9° |
| O19 | C54 | C55 | H52 | 119.2° | 120.0° |
| O19 | C54 | C55 | O13 | 124.8° | 120.0° |
| O19 | C54 | H52 | O13 | 120.8° | 120.0° |
| O19 | C54 | C55 | C56 | 48.7° | 57.6° |
| O19 | C54 | C55 | H53 | 71.9° | 177.5° |
| O19 | C54 | C55 | H54 | 169.3° | 62.3° |
| C54 | O19 | C58 | C57 | 58.0° | 61.1° |
| C54 | O19 | C58 | C59 | 179.6° | 58.9° |
| C54 | O19 | C58 | H58 | 60.8° | 178.9° |
| C55 | C54 | H52 | O13 | 115.8° | 120.0° |
| C54 | C55 | C56 | H53 | 120.6° | 119.9° |
| C54 | C55 | C56 | H54 | 120.6° | 119.9° |
| C54 | C55 | H53 | H54 | 118.2° | 120.2° |
| C54 | C55 | C56 | C57 | 49.9° | 57.0° |
| C54 | C55 | C56 | N9 | 165.5° | 63.0° |
| C54 | C55 | C56 | C60 | 75.7° | 176.8° |
| C55 | C54 | O19 | C58 | 53.6° | 61.1° |
| H52 | C54 | C55 | C56 | 167.9° | 62.4° |
| H52 | C54 | C55 | H53 | 47.3° | 57.5° |
| H52 | C54 | C55 | H54 | 71.5° | 177.6° |
| H52 | C54 | O19 | C58 | 172.3° | 58.9° |
| C56 | C55 | H53 | H54 | 118.2° | 120.2° |
| C55 | C56 | C57 | N9 | 116.4° | 120.0° |
| C55 | C56 | C57 | C60 | 126.2° | 119.8° |
| C55 | C56 | N9 | C60 | 122.8° | 120.2° |
| C55 | C56 | N9 | H55 | 180.0° | 60.0° |
| C55 | C56 | N9 | H56 | 60.0° | 176.0° |
| C55 | C56 | C57 | O20 | 175.4° | 62.9° |
| C55 | C56 | C57 | O18 | 63.7° | 176.9° |
| C55 | C56 | C57 | C58 | 55.7° | 57.0° |
| C55 | C56 | C60 | H62 | 180.0° | 60.0° |
| C55 | C56 | C60 | H63 | 60.0° | 180.0° |
| C55 | C56 | C60 | H64 | 60.0° | 60.1° |
| C56 | C55 | C54 | O13 | 76.0° | 177.6° |
| H53 | C55 | C56 | C57 | 70.7° | 176.9° |
| H53 | C55 | C56 | N9 | 44.9° | 56.9° |
| H53 | C55 | C56 | C60 | 163.7° | 63.3° |
| H53 | C55 | C54 | O13 | 163.4° | 62.5° |
| H54 | C55 | C56 | C57 | 170.5° | 62.9° |
| H54 | C55 | C56 | N9 | 73.9° | 177.1° |
| H54 | C55 | C56 | C60 | 44.9° | 56.9° |
| H54 | C55 | C54 | O13 | 44.5° | 57.7° |
| C57 | C56 | N9 | C60 | 120.8° | 120.2° |
| C57 | C56 | N9 | H55 | 63.6° | 179.6° |
| C57 | C56 | N9 | H56 | 56.4° | 56.4° |
| C56 | C57 | O20 | O18 | 121.6° | 120.2° |
| C56 | C57 | O20 | C58 | 121.4° | 119.7° |
| C56 | C57 | O18 | C58 | 120.8° | 119.7° |
| C56 | C57 | O18 | H57 | 180.0° | 180.0° |
| C56 | C57 | C58 | C59 | 178.4° | 62.4° |
| C56 | C57 | C58 | O19 | 60.0° | 57.6° |
| C56 | C57 | C58 | H58 | 59.9° | 177.6° |
| C57 | C56 | C60 | H62 | 56.8° | 59.5° |
| C57 | C56 | C60 | H63 | 176.7° | 60.5° |
| C57 | C56 | C60 | H64 | 63.3° | 179.6° |
| C56 | C57 | O20 | H65 | 180.0° | 180.0° |
| C56 | N9 | H55 | H56 | 120.0° | 124.0° |
| N9 | C56 | C57 | O20 | 68.1° | 177.1° |
| N9 | C56 | C57 | O18 | 52.7° | 56.9° |
| N9 | C56 | C57 | C58 | 172.2° | 62.9° |
| N9 | C56 | C60 | H62 | 60.5° | 179.8° |
| N9 | C56 | C60 | H63 | 59.4° | 59.7° |
| N9 | C56 | C60 | H64 | 179.4° | 60.2° |
| C60 | C56 | N9 | H55 | 57.2° | 60.2° |
| C60 | C56 | N9 | H56 | 177.2° | 63.8° |
| C60 | C56 | C57 | O20 | 49.2° | 56.9° |
| C60 | C56 | C57 | O18 | 170.0° | 63.3° |
| C60 | C56 | C57 | C58 | 70.5° | 176.9° |
| C56 | C60 | H62 | H63 | 120.0° | 120.1° |
| C56 | C60 | H62 | H64 | 120.0° | 120.0° |
| C56 | C60 | H63 | H64 | 120.0° | 119.9° |
| O20 | C57 | O18 | C58 | 116.6° | 120.2° |
| O20 | C57 | O18 | H57 | 57.4° | 59.8° |
| O20 | C57 | C58 | C59 | 59.5° | 177.7° |
| O20 | C57 | C58 | O19 | 177.8° | 62.3° |
| O20 | C57 | C58 | H58 | 62.3° | 57.6° |
| O18 | C57 | C58 | C59 | 57.9° | 57.5° |
| O18 | C57 | C58 | O19 | 60.5° | 177.5° |
| O18 | C57 | C58 | H58 | 179.6° | 62.5° |
| O18 | C57 | O20 | H65 | 58.5° | 59.9° |
| C58 | C57 | O18 | H57 | 59.2° | 60.4° |
| C57 | C58 | C59 | O19 | 119.1° | 120.0° |
| C57 | C58 | C59 | H58 | 121.4° | 120.0° |
| C57 | C58 | O19 | H58 | 118.8° | 119.9° |
| C57 | C58 | C59 | H59 | 180.0° | 50.8° |
| C57 | C58 | C59 | H60 | 60.0° | 170.8° |
| C57 | C58 | C59 | H61 | 60.0° | 69.2° |
| C58 | C57 | O20 | H65 | 58.6° | 60.3° |
| C59 | C58 | O19 | H58 | 118.8° | 120.0° |
| C58 | C59 | H59 | H60 | 120.0° | 120.1° |
| C58 | C59 | H59 | H61 | 120.0° | 120.0° |
| C58 | C59 | H60 | H61 | 120.0° | 120.0° |
| O19 | C58 | C59 | H59 | 60.9° | 170.7° |
| O19 | C58 | C59 | H60 | 59.1° | 69.3° |
| O19 | C58 | C59 | H61 | 179.1° | 50.8° |
| C58 | O19 | C54 | O13 | 69.1° | 178.8° |
| H58 | C58 | C59 | H59 | 58.7° | 69.3° |
| H58 | C58 | C59 | H60 | 178.7° | 50.7° |
| H58 | C58 | C59 | H61 | 61.4° | 170.8° |
| H59 | C59 | H60 | H61 | 120.0° | 120.0° |
| H62 | C60 | H63 | H64 | 120.0° | 120.0° |
