PRD_002424
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.55Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H3 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.34Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C6 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | C12 | sing | 1.46Å | 1.49Å | |
| N3 | H11 | sing | 0.98Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C13 | O2 | doub | 1.22Å | 1.22Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.21Å | |
| C15 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C21 | N6 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | C18 | doub | 1.34Å | 1.40Å | Aromatic |
| N6 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| O5 | C20 | sing | 1.41Å | 1.45Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C18 | C22 | sing | 1.47Å | 1.44Å | Aromatic |
| C19 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.41Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C17 | sing | 1.52Å | 1.56Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N5 | sing | 1.47Å | 1.50Å | |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C25 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.36Å | 1.41Å | Aromatic |
| C16 | O4 | doub | 1.21Å | 1.21Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.11Å | 1.10Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| N7 | C27 | sing | 1.46Å | 1.50Å | |
| N7 | H25 | sing | 0.98Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | C29 | sing | 1.53Å | 1.55Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | O6 | doub | 1.22Å | 1.22Å | |
| C29 | O7 | sing | 1.43Å | 1.42Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| O7 | H28 | sing | 0.97Å | 0.95Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| N8 | C31 | sing | 1.46Å | 1.50Å | |
| N8 | H32 | sing | 0.98Å | 1.00Å | |
| C31 | C32 | sing | 1.50Å | 1.55Å | |
| C31 | C33 | sing | 1.54Å | 1.58Å | |
| C31 | H33 | sing | 1.11Å | 1.10Å | |
| C32 | O8 | doub | 1.21Å | 1.21Å | |
| C33 | C34 | sing | 1.53Å | 1.56Å | |
| C33 | H34 | sing | 1.10Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C36 | N9 | sing | 1.47Å | 1.53Å | |
| C36 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H40 | sing | 1.09Å | 1.10Å | |
| N9 | H41 | sing | 1.01Å | 1.00Å | |
| N9 | H42 | sing | 1.01Å | 1.00Å | |
| N9 | H43 | sing | 1.01Å | 1.00Å | |
| N10 | C37 | sing | 1.47Å | 1.50Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.57Å | |
| C37 | C39 | sing | 1.53Å | 1.54Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C38 | O9 | doub | 1.21Å | 1.22Å | |
| C39 | C40 | sing | 1.53Å | 1.56Å | |
| C39 | H46 | sing | 1.09Å | 1.10Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | N11 | sing | 1.47Å | 1.47Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| N11 | C42 | sing | 1.37Å | 1.33Å | |
| N11 | H52 | sing | 0.97Å | 1.00Å | |
| C42 | N12 | sing | 1.33Å | 1.32Å | |
| C42 | N13 | doub | 1.33Å | 1.32Å | |
| N12 | H53 | sing | 0.97Å | 1.00Å | |
| N12 | H54 | sing | 0.97Å | 1.00Å | |
| N13 | H55 | sing | 0.97Å | 1.00Å | |
| N13 | H56 | sing | 0.97Å | 1.00Å | |
| N14 | C43 | sing | 1.47Å | 1.51Å | |
| N14 | H57 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.55Å | |
| C43 | C45 | sing | 1.53Å | 1.55Å | |
| C43 | H58 | sing | 1.09Å | 1.10Å | |
| C44 | O10 | doub | 1.21Å | 1.22Å | |
| C44 | O11 | sing | 1.34Å | 1.21Å | |
| C45 | C46 | sing | 1.51Å | 1.50Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| C45 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | doub | 1.34Å | 1.39Å | Aromatic |
| C46 | C48 | sing | 1.47Å | 1.44Å | Aromatic |
| C47 | N15 | sing | 1.37Å | 1.41Å | Aromatic |
| C47 | H61 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.41Å | 1.36Å | Aromatic |
| C48 | C50 | sing | 1.40Å | 1.40Å | Aromatic |
| N15 | C49 | sing | 1.38Å | 1.37Å | Aromatic |
| N15 | H62 | sing | 0.97Å | 1.00Å | |
| C49 | C51 | sing | 1.39Å | 1.39Å | Aromatic |
| C50 | C52 | doub | 1.37Å | 1.41Å | Aromatic |
| C50 | H63 | sing | 1.08Å | 1.08Å | |
| C51 | C53 | doub | 1.38Å | 1.41Å | Aromatic |
| C51 | H64 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.39Å | 1.41Å | Aromatic |
| C52 | H65 | sing | 1.08Å | 1.08Å | |
| C53 | H66 | sing | 1.08Å | 1.08Å | |
| O11 | H67 | sing | 0.97Å | 0.95Å | |
| C2 | N3 | sing | 1.34Å | 1.38Å | |
| C9 | O5 | sing | 1.35Å | 1.37Å | |
| C13 | N5 | sing | 1.35Å | 1.38Å | |
| C16 | N7 | sing | 1.33Å | 1.38Å | |
| C25 | C33 | sing | 1.50Å | 1.54Å | |
| C28 | N8 | sing | 1.34Å | 1.38Å | |
| C32 | N10 | sing | 1.35Å | 1.38Å | |
| C38 | N14 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.1° | 109.6° |
| N1 | C1 | C3 | 111.9° | 109.9° |
| N1 | C1 | H3 | 106.3° | 108.9° |
| H1 | N1 | H2 | 109.5° | 111.1° |
| C2 | C1 | C3 | 114.3° | 110.5° |
| C2 | C1 | H3 | 106.3° | 108.8° |
| C1 | C2 | O1 | 120.3° | 118.7° |
| C1 | C2 | N3 | 117.7° | 120.4° |
| C3 | C1 | H3 | 106.3° | 109.1° |
| C1 | C3 | C4 | 112.6° | 109.9° |
| C1 | C3 | H4 | 108.7° | 109.4° |
| C1 | C3 | H5 | 108.7° | 109.7° |
| O1 | C2 | N3 | 121.7° | 120.9° |
| C4 | C3 | H4 | 108.7° | 109.3° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C3 | C4 | C5 | 121.5° | 126.3° |
| C3 | C4 | C6 | 130.0° | 126.7° |
| H4 | C3 | H5 | 109.5° | 109.1° |
| C5 | C4 | C6 | 107.2° | 107.0° |
| C4 | C5 | N2 | 107.6° | 109.9° |
| C4 | C5 | H6 | 126.2° | 124.9° |
| C4 | C6 | C7 | 106.8° | 105.9° |
| C4 | C6 | C8 | 131.5° | 134.3° |
| N2 | C5 | H6 | 126.2° | 125.2° |
| C5 | N2 | C7 | 107.5° | 109.8° |
| C5 | N2 | H7 | 126.3° | 125.1° |
| C7 | C6 | C8 | 121.6° | 119.8° |
| C6 | C7 | N2 | 110.7° | 107.4° |
| C6 | C7 | C9 | 122.1° | 119.6° |
| C6 | C8 | C10 | 117.7° | 119.8° |
| C6 | C8 | H8 | 121.2° | 120.1° |
| C7 | N2 | H7 | 126.3° | 125.1° |
| N2 | C7 | C9 | 126.9° | 133.1° |
| C7 | C9 | C11 | 117.8° | 119.4° |
| C7 | C9 | O5 | 119.7° | 119.5° |
| C10 | C8 | H8 | 121.2° | 120.0° |
| C8 | C10 | C11 | 120.4° | 120.8° |
| C8 | C10 | H9 | 119.8° | 119.7° |
| C9 | C11 | C10 | 120.1° | 120.5° |
| C9 | C11 | H10 | 120.0° | 119.6° |
| C11 | C9 | O5 | 122.5° | 121.1° |
| C11 | C10 | H9 | 119.8° | 119.5° |
| C10 | C11 | H10 | 120.0° | 119.9° |
| C12 | N3 | H11 | 118.8° | 117.8° |
| N3 | C12 | C13 | 112.1° | 108.6° |
| N3 | C12 | C14 | 111.0° | 111.2° |
| N3 | C12 | H12 | 107.0° | 109.0° |
| C12 | N3 | C2 | 122.3° | 123.5° |
| H11 | N3 | C2 | 118.8° | 118.8° |
| C13 | C12 | C14 | 113.6° | 110.1° |
| C13 | C12 | H12 | 106.2° | 108.8° |
| C12 | C13 | O2 | 120.7° | 118.8° |
| C12 | C13 | N5 | 118.1° | 121.8° |
| C14 | C12 | H12 | 106.3° | 109.1° |
| C12 | C14 | C15 | 113.5° | 109.5° |
| C12 | C14 | H13 | 108.5° | 109.4° |
| C12 | C14 | H14 | 108.5° | 109.5° |
| O2 | C13 | N5 | 121.2° | 119.5° |
| C15 | C14 | H13 | 108.5° | 109.5° |
| C15 | C14 | H14 | 108.4° | 109.5° |
| C14 | C15 | O3 | 123.7° | 120.0° |
| C14 | C15 | N4 | 116.0° | 120.0° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| O3 | C15 | N4 | 120.3° | 120.1° |
| C15 | N4 | H15 | 120.0° | 120.0° |
| C15 | N4 | H16 | 120.0° | 119.9° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| N6 | C21 | C18 | 108.1° | 109.7° |
| C21 | N6 | C19 | 107.4° | 109.9° |
| N6 | C21 | H19 | 126.0° | 125.3° |
| C21 | N6 | H24 | 126.3° | 125.2° |
| C21 | C18 | C20 | 121.4° | 126.7° |
| C21 | C18 | C22 | 106.6° | 106.6° |
| C18 | C21 | H19 | 126.0° | 125.0° |
| N6 | C19 | C26 | 126.1° | 134.2° |
| N6 | C19 | C22 | 110.7° | 106.1° |
| C19 | N6 | H24 | 126.3° | 124.9° |
| O5 | C20 | C18 | 106.2° | 110.0° |
| O5 | C20 | C17 | 109.4° | 114.9° |
| O5 | C20 | H18 | 111.2° | 107.8° |
| C20 | O5 | C9 | 123.0° | 122.7° |
| C20 | C18 | C22 | 130.4° | 126.7° |
| C18 | C20 | C17 | 110.4° | 110.2° |
| C18 | C20 | H18 | 110.2° | 106.4° |
| C18 | C22 | C19 | 107.1° | 105.7° |
| C18 | C22 | C23 | 131.0° | 136.5° |
| C26 | C19 | C22 | 122.4° | 119.7° |
| C19 | C26 | C25 | 117.9° | 120.1° |
| C19 | C26 | H22 | 121.1° | 118.2° |
| C19 | C22 | C23 | 121.6° | 117.8° |
| C26 | C25 | C24 | 119.3° | 119.2° |
| C25 | C26 | H22 | 121.0° | 121.6° |
| C26 | C25 | C33 | 118.7° | 122.7° |
| C20 | C17 | N5 | 114.0° | 111.7° |
| C20 | C17 | C16 | 109.8° | 111.5° |
| C20 | C17 | H17 | 107.3° | 109.6° |
| C17 | C20 | H18 | 109.5° | 107.1° |
| C22 | C23 | C24 | 117.5° | 120.6° |
| C22 | C23 | H20 | 121.3° | 120.4° |
| N5 | C17 | C16 | 109.7° | 108.0° |
| N5 | C17 | H17 | 108.1° | 107.0° |
| C17 | N5 | H23 | 119.0° | 119.4° |
| C17 | N5 | C13 | 122.1° | 118.6° |
| C17 | C16 | O4 | 121.6° | 117.4° |
| C16 | C17 | H17 | 107.7° | 109.0° |
| C17 | C16 | N7 | 116.6° | 122.8° |
| C25 | C24 | C23 | 120.7° | 120.6° |
| C25 | C24 | H21 | 119.6° | 119.3° |
| C24 | C25 | C33 | 121.5° | 118.1° |
| C24 | C23 | H20 | 121.2° | 119.0° |
| C23 | C24 | H21 | 119.7° | 120.1° |
| O4 | C16 | N7 | 121.7° | 119.8° |
| H23 | N5 | C13 | 118.9° | 122.0° |
| C27 | N7 | H25 | 117.8° | 117.2° |
| N7 | C27 | C28 | 110.5° | 109.4° |
| N7 | C27 | C29 | 112.1° | 109.6° |
| N7 | C27 | H26 | 109.4° | 109.0° |
| C27 | N7 | C16 | 124.5° | 124.8° |
| H25 | N7 | C16 | 117.7° | 118.0° |
| C28 | C27 | C29 | 107.3° | 110.8° |
| C28 | C27 | H26 | 108.8° | 108.7° |
| C27 | C28 | O6 | 121.3° | 116.4° |
| C27 | C28 | N8 | 117.3° | 123.2° |
| C29 | C27 | H26 | 108.7° | 109.3° |
| C27 | C29 | O7 | 109.3° | 109.4° |
| C27 | C29 | C30 | 113.9° | 109.5° |
| C27 | C29 | H27 | 107.6° | 109.5° |
| O6 | C28 | N8 | 121.3° | 120.4° |
| O7 | C29 | C30 | 108.9° | 109.4° |
| O7 | C29 | H27 | 109.3° | 109.5° |
| C29 | O7 | H28 | 109.5° | 114.0° |
| C30 | C29 | H27 | 107.8° | 109.5° |
| C29 | C30 | H29 | 109.5° | 109.5° |
| C29 | C30 | H30 | 109.5° | 109.4° |
| C29 | C30 | H31 | 109.5° | 109.4° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H29 | C30 | H31 | 109.4° | 109.5° |
| H30 | C30 | H31 | 109.5° | 109.5° |
| C31 | N8 | H32 | 118.5° | 115.1° |
| N8 | C31 | C32 | 111.6° | 111.8° |
| N8 | C31 | C33 | 113.1° | 111.5° |
| N8 | C31 | H33 | 106.6° | 107.5° |
| C31 | N8 | C28 | 123.1° | 126.0° |
| H32 | N8 | C28 | 118.4° | 118.9° |
| C32 | C31 | C33 | 113.1° | 110.7° |
| C32 | C31 | H33 | 106.0° | 107.6° |
| C31 | C32 | O8 | 122.4° | 120.0° |
| C31 | C32 | N10 | 115.3° | 120.0° |
| C33 | C31 | H33 | 105.7° | 107.5° |
| C31 | C33 | C34 | 114.2° | 110.4° |
| C31 | C33 | H34 | 106.0° | 108.9° |
| C31 | C33 | C25 | 110.9° | 108.2° |
| O8 | C32 | N10 | 122.2° | 119.9° |
| C34 | C33 | H34 | 106.2° | 108.8° |
| C33 | C34 | C35 | 114.5° | 109.4° |
| C33 | C34 | H35 | 108.2° | 109.5° |
| C33 | C34 | H36 | 108.2° | 109.5° |
| C34 | C33 | C25 | 112.5° | 111.6° |
| H34 | C33 | C25 | 106.4° | 108.9° |
| C35 | C34 | H35 | 108.2° | 109.5° |
| C35 | C34 | H36 | 108.2° | 109.5° |
| C34 | C35 | C36 | 113.9° | 109.4° |
| C34 | C35 | H37 | 108.4° | 109.5° |
| C34 | C35 | H38 | 108.4° | 109.5° |
| H35 | C34 | H36 | 109.5° | 109.5° |
| C36 | C35 | H37 | 108.4° | 109.5° |
| C36 | C35 | H38 | 108.4° | 109.5° |
| C35 | C36 | N9 | 114.7° | 109.5° |
| C35 | C36 | H39 | 108.1° | 109.5° |
| C35 | C36 | H40 | 108.1° | 109.5° |
| H37 | C35 | H38 | 109.4° | 109.5° |
| N9 | C36 | H39 | 108.2° | 109.4° |
| N9 | C36 | H40 | 108.2° | 109.5° |
| C36 | N9 | H41 | 109.5° | 109.5° |
| C36 | N9 | H42 | 109.5° | 109.5° |
| C36 | N9 | H43 | 109.4° | 109.5° |
| H39 | C36 | H40 | 109.5° | 109.4° |
| H41 | N9 | H42 | 109.4° | 109.4° |
| H41 | N9 | H43 | 109.5° | 109.5° |
| H42 | N9 | H43 | 109.5° | 109.4° |
| C37 | N10 | H44 | 116.8° | 119.9° |
| N10 | C37 | C38 | 113.8° | 109.5° |
| N10 | C37 | C39 | 110.2° | 109.4° |
| N10 | C37 | H45 | 105.0° | 109.4° |
| C37 | N10 | C32 | 126.3° | 120.1° |
| H44 | N10 | C32 | 116.9° | 120.0° |
| C38 | C37 | C39 | 117.6° | 109.5° |
| C38 | C37 | H45 | 104.3° | 109.5° |
| C37 | C38 | O9 | 121.6° | 120.0° |
| C37 | C38 | N14 | 118.4° | 120.0° |
| C39 | C37 | H45 | 104.5° | 109.5° |
| C37 | C39 | C40 | 111.4° | 109.5° |
| C37 | C39 | H46 | 109.0° | 109.4° |
| C37 | C39 | H47 | 109.0° | 109.5° |
| O9 | C38 | N14 | 119.6° | 120.0° |
| C40 | C39 | H46 | 109.0° | 109.5° |
| C40 | C39 | H47 | 109.0° | 109.5° |
| C39 | C40 | C41 | 115.1° | 109.5° |
| C39 | C40 | H48 | 108.1° | 109.5° |
| C39 | C40 | H49 | 108.0° | 109.5° |
| H46 | C39 | H47 | 109.5° | 109.4° |
| C41 | C40 | H48 | 108.1° | 109.5° |
| C41 | C40 | H49 | 108.1° | 109.5° |
| C40 | C41 | N11 | 112.9° | 109.5° |
| C40 | C41 | H50 | 108.6° | 109.5° |
| C40 | C41 | H51 | 108.6° | 109.5° |
| H48 | C40 | H49 | 109.5° | 109.5° |
| N11 | C41 | H50 | 108.6° | 109.4° |
| N11 | C41 | H51 | 108.6° | 109.5° |
| C41 | N11 | C42 | 128.5° | 120.0° |
| C41 | N11 | H52 | 115.8° | 120.0° |
| H50 | C41 | H51 | 109.5° | 109.5° |
| C42 | N11 | H52 | 115.7° | 120.0° |
| N11 | C42 | N12 | 119.3° | 120.0° |
| N11 | C42 | N13 | 121.2° | 120.0° |
| N12 | C42 | N13 | 119.5° | 120.0° |
| C42 | N12 | H53 | 120.0° | 119.9° |
| C42 | N12 | H54 | 120.0° | 120.0° |
| C42 | N13 | H55 | 120.0° | 120.0° |
| C42 | N13 | H56 | 120.0° | 120.0° |
| H53 | N12 | H54 | 120.0° | 120.0° |
| H55 | N13 | H56 | 120.0° | 120.0° |
| C43 | N14 | H57 | 119.8° | 120.0° |
| N14 | C43 | C44 | 114.9° | 109.5° |
| N14 | C43 | C45 | 114.5° | 109.4° |
| N14 | C43 | H58 | 105.9° | 109.5° |
| C43 | N14 | C38 | 120.4° | 120.0° |
| H57 | N14 | C38 | 119.8° | 120.0° |
| C44 | C43 | C45 | 109.7° | 109.5° |
| C44 | C43 | H58 | 105.5° | 109.5° |
| C43 | C44 | O10 | 118.3° | 120.0° |
| C43 | C44 | O11 | 118.7° | 120.0° |
| C45 | C43 | H58 | 105.5° | 109.5° |
| C43 | C45 | C46 | 117.5° | 109.5° |
| C43 | C45 | H59 | 107.4° | 109.5° |
| C43 | C45 | H60 | 107.4° | 109.5° |
| O10 | C44 | O11 | 122.4° | 120.0° |
| C44 | O11 | H67 | 109.5° | 117.0° |
| C46 | C45 | H59 | 107.4° | 109.5° |
| C46 | C45 | H60 | 107.4° | 109.5° |
| C45 | C46 | C47 | 119.6° | 126.5° |
| C45 | C46 | C48 | 131.3° | 126.5° |
| H59 | C45 | H60 | 109.5° | 109.4° |
| C47 | C46 | C48 | 106.5° | 107.0° |
| C46 | C47 | N15 | 108.3° | 110.0° |
| C46 | C47 | H61 | 125.8° | 125.1° |
| C46 | C48 | C49 | 107.1° | 106.0° |
| C46 | C48 | C50 | 131.7° | 134.0° |
| N15 | C47 | H61 | 125.9° | 125.0° |
| C47 | N15 | C49 | 107.5° | 109.9° |
| C47 | N15 | H62 | 126.3° | 125.0° |
| C49 | C48 | C50 | 121.1° | 120.0° |
| C48 | C49 | N15 | 110.5° | 107.2° |
| C48 | C49 | C51 | 123.0° | 119.3° |
| C48 | C50 | C52 | 117.8° | 119.7° |
| C48 | C50 | H63 | 121.1° | 120.2° |
| C49 | N15 | H62 | 126.2° | 125.1° |
| N15 | C49 | C51 | 126.5° | 133.5° |
| C49 | C51 | C53 | 117.3° | 119.8° |
| C49 | C51 | H64 | 121.3° | 120.1° |
| C52 | C50 | H63 | 121.1° | 120.1° |
| C50 | C52 | C53 | 120.5° | 120.5° |
| C50 | C52 | H65 | 119.8° | 119.8° |
| C53 | C51 | H64 | 121.4° | 120.1° |
| C51 | C53 | C52 | 120.3° | 120.7° |
| C51 | C53 | H66 | 119.9° | 119.6° |
| C53 | C52 | H65 | 119.8° | 119.7° |
| C52 | C53 | H66 | 119.8° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 127.8° | 121.3° |
| N1 | C1 | C2 | H3 | 115.2° | 119.0° |
| N1 | C1 | C3 | H3 | 115.6° | 119.3° |
| N1 | C1 | C2 | O1 | 15.5° | 127.3° |
| N1 | C1 | C3 | C4 | 179.8° | 89.6° |
| N1 | C1 | C3 | H4 | 59.7° | 30.4° |
| N1 | C1 | C3 | H5 | 59.4° | 150.0° |
| N1 | C1 | C2 | N3 | 158.8° | 51.6° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 50.9° | 178.4° |
| H1 | N1 | C1 | H3 | 64.8° | 59.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 69.2° | 54.4° |
| H2 | N1 | C1 | H3 | 175.2° | 65.0° |
| C2 | C1 | C3 | H3 | 116.9° | 119.6° |
| C1 | C2 | O1 | N3 | 174.0° | 178.9° |
| C2 | C1 | C3 | C4 | 52.7° | 31.6° |
| C2 | C1 | C3 | H4 | 67.7° | 151.6° |
| C2 | C1 | C3 | H5 | 173.2° | 88.8° |
| C1 | C2 | N3 | C12 | 178.1° | 178.7° |
| C1 | C2 | N3 | H11 | 1.9° | 0.2° |
| C3 | C1 | C2 | O1 | 112.4° | 111.4° |
| C1 | C3 | C4 | H4 | 120.4° | 120.1° |
| C1 | C3 | C4 | H5 | 120.5° | 120.5° |
| C1 | C3 | H4 | H5 | 118.6° | 120.0° |
| C1 | C3 | C4 | C5 | 112.4° | 96.1° |
| C1 | C3 | C4 | C6 | 52.5° | 84.2° |
| C3 | C1 | C2 | N3 | 73.4° | 69.7° |
| H3 | C1 | C2 | O1 | 130.7° | 8.3° |
| H3 | C1 | C3 | C4 | 64.2° | 151.1° |
| H3 | C1 | C3 | H4 | 175.4° | 88.9° |
| H3 | C1 | C3 | H5 | 56.3° | 30.8° |
| H3 | C1 | C2 | N3 | 43.6° | 170.6° |
| O1 | C2 | N3 | C12 | 3.9° | 0.2° |
| O1 | C2 | N3 | H11 | 176.1° | 178.8° |
| C4 | C3 | H4 | H5 | 118.6° | 119.7° |
| C3 | C4 | C5 | C6 | 168.0° | 179.7° |
| C3 | C4 | C5 | N2 | 165.3° | 178.6° |
| C3 | C4 | C5 | H6 | 14.7° | 1.5° |
| C3 | C4 | C6 | C7 | 162.2° | 177.8° |
| C3 | C4 | C6 | C8 | 13.7° | 2.8° |
| H4 | C3 | C4 | C5 | 8.0° | 143.8° |
| H4 | C3 | C4 | C6 | 173.0° | 35.9° |
| H5 | C3 | C4 | C5 | 127.1° | 24.4° |
| H5 | C3 | C4 | C6 | 68.0° | 155.3° |
| C4 | C5 | N2 | H6 | 180.0° | 179.9° |
| C5 | C4 | C6 | C7 | 4.4° | 2.4° |
| C5 | C4 | C6 | C8 | 179.7° | 177.0° |
| C4 | C5 | N2 | C7 | 0.0° | 0.2° |
| C4 | C5 | N2 | H7 | 180.0° | 179.8° |
| C6 | C4 | C5 | N2 | 2.7° | 1.6° |
| C6 | C4 | C5 | H6 | 177.3° | 178.2° |
| C4 | C6 | C7 | C8 | 176.4° | 179.5° |
| C4 | C6 | C7 | N2 | 4.5° | 2.3° |
| C4 | C6 | C7 | C9 | 170.2° | 177.2° |
| C4 | C6 | C8 | C10 | 173.5° | 178.4° |
| C4 | C6 | C8 | H8 | 6.5° | 1.9° |
| C5 | N2 | C7 | C6 | 2.9° | 1.4° |
| C5 | N2 | C7 | H7 | 180.0° | 180.0° |
| C5 | N2 | C7 | C9 | 171.5° | 178.0° |
| H6 | C5 | N2 | C7 | 180.0° | 179.6° |
| H6 | C5 | N2 | H7 | 0.0° | 0.3° |
| C6 | C7 | N2 | C9 | 174.3° | 179.4° |
| C6 | C7 | N2 | H7 | 177.1° | 178.6° |
| C7 | C6 | C8 | C10 | 2.0° | 2.3° |
| C7 | C6 | C8 | H8 | 178.0° | 177.4° |
| C6 | C7 | C9 | C11 | 5.8° | 2.3° |
| C6 | C7 | C9 | O5 | 173.5° | 177.6° |
| C8 | C6 | C7 | N2 | 179.1° | 177.2° |
| C8 | C6 | C7 | C9 | 6.3° | 3.3° |
| C6 | C8 | C10 | H8 | 180.0° | 179.7° |
| C6 | C8 | C10 | C11 | 2.4° | 0.2° |
| C6 | C8 | C10 | H9 | 177.6° | 179.9° |
| N2 | C7 | C9 | C11 | 179.6° | 178.4° |
| N2 | C7 | C9 | O5 | 0.2° | 1.7° |
| H7 | N2 | C7 | C9 | 8.5° | 2.0° |
| C7 | C9 | C11 | O5 | 179.3° | 179.8° |
| C7 | C9 | C11 | C10 | 1.3° | 0.2° |
| C7 | C9 | C11 | H10 | 178.7° | 179.7° |
| C7 | C9 | O5 | C20 | 129.6° | 104.5° |
| C8 | C10 | C11 | C9 | 2.7° | 0.8° |
| C8 | C10 | C11 | H9 | 180.0° | 179.9° |
| C8 | C10 | C11 | H10 | 177.3° | 179.3° |
| H8 | C8 | C10 | C11 | 177.6° | 179.5° |
| H8 | C8 | C10 | H9 | 2.4° | 0.4° |
| C9 | C11 | C10 | H10 | 180.0° | 179.9° |
| C9 | C11 | C10 | H9 | 177.3° | 179.0° |
| C11 | C9 | O5 | C20 | 49.7° | 75.3° |
| C10 | C11 | C9 | O5 | 178.0° | 179.6° |
| H9 | C10 | C11 | H10 | 2.7° | 0.8° |
| H10 | C11 | C9 | O5 | 2.0° | 0.5° |
| C12 | N3 | H11 | C2 | 180.0° | 178.7° |
| N3 | C12 | C13 | C14 | 126.9° | 121.9° |
| N3 | C12 | C13 | H12 | 116.5° | 118.6° |
| N3 | C12 | C14 | H12 | 116.0° | 120.3° |
| N3 | C12 | C13 | O2 | 106.4° | 97.1° |
| N3 | C12 | C14 | C15 | 174.6° | 173.9° |
| N3 | C12 | C14 | H13 | 64.8° | 66.2° |
| N3 | C12 | C14 | H14 | 54.1° | 53.8° |
| N3 | C12 | C13 | N5 | 72.4° | 82.4° |
| H11 | N3 | C12 | C13 | 41.1° | 0.7° |
| H11 | N3 | C12 | C14 | 87.2° | 122.0° |
| H11 | N3 | C12 | H12 | 157.2° | 117.7° |
| C13 | C12 | C14 | H12 | 116.5° | 119.3° |
| C12 | C13 | O2 | N5 | 178.7° | 179.6° |
| C13 | C12 | C14 | C15 | 57.9° | 65.8° |
| C13 | C12 | C14 | H13 | 62.7° | 54.2° |
| C13 | C12 | C14 | H14 | 178.5° | 174.2° |
| C12 | C13 | N5 | C17 | 175.2° | 175.3° |
| C12 | C13 | N5 | H23 | 4.8° | 4.5° |
| C13 | C12 | N3 | C2 | 138.8° | 179.3° |
| C14 | C12 | C13 | O2 | 126.7° | 140.9° |
| C12 | C14 | C15 | H13 | 120.6° | 120.0° |
| C12 | C14 | C15 | H14 | 120.6° | 120.0° |
| C12 | C14 | H13 | H14 | 118.2° | 120.0° |
| C12 | C14 | C15 | O3 | 10.4° | 4.8° |
| C12 | C14 | C15 | N4 | 169.5° | 175.1° |
| C14 | C12 | N3 | C2 | 92.9° | 59.4° |
| C14 | C12 | C13 | N5 | 54.5° | 39.5° |
| H12 | C12 | C13 | O2 | 10.2° | 21.4° |
| H12 | C12 | C14 | C15 | 58.6° | 53.6° |
| H12 | C12 | C14 | H13 | 179.2° | 173.6° |
| H12 | C12 | C14 | H14 | 62.0° | 66.4° |
| H12 | C12 | N3 | C2 | 22.8° | 60.9° |
| H12 | C12 | C13 | N5 | 171.1° | 159.0° |
| O2 | C13 | N5 | C17 | 6.0° | 4.2° |
| O2 | C13 | N5 | H23 | 174.0° | 175.9° |
| C15 | C14 | H13 | H14 | 118.2° | 120.0° |
| C14 | C15 | O3 | N4 | 179.9° | 179.9° |
| C14 | C15 | N4 | H15 | 179.9° | 0.0° |
| C14 | C15 | N4 | H16 | 0.1° | 180.0° |
| H13 | C14 | C15 | O3 | 131.0° | 115.2° |
| H13 | C14 | C15 | N4 | 48.9° | 64.9° |
| H14 | C14 | C15 | O3 | 110.2° | 124.8° |
| H14 | C14 | C15 | N4 | 70.0° | 55.1° |
| O3 | C15 | N4 | H15 | 0.0° | 179.9° |
| O3 | C15 | N4 | H16 | 180.0° | 0.1° |
| C15 | N4 | H15 | H16 | 180.0° | 180.0° |
| N6 | C21 | C18 | H19 | 180.0° | 179.8° |
| C21 | N6 | C19 | H24 | 180.0° | 179.9° |
| N6 | C21 | C18 | C20 | 166.0° | 176.7° |
| N6 | C21 | C18 | C22 | 0.8° | 3.9° |
| C21 | N6 | C19 | C26 | 166.6° | 169.5° |
| C21 | N6 | C19 | C22 | 3.6° | 12.3° |
| C18 | C21 | N6 | C19 | 1.6° | 5.2° |
| C21 | C18 | C20 | O5 | 38.6° | 67.8° |
| C21 | C18 | C20 | C22 | 163.3° | 179.3° |
| C21 | C18 | C22 | C19 | 3.0° | 11.2° |
| C21 | C18 | C20 | C17 | 79.9° | 164.5° |
| C21 | C18 | C22 | C23 | 176.0° | 166.4° |
| C21 | C18 | C20 | H18 | 159.1° | 48.7° |
| C18 | C21 | N6 | H24 | 178.4° | 174.7° |
| N6 | C19 | C22 | C18 | 4.1° | 14.1° |
| N6 | C19 | C26 | C22 | 169.1° | 178.1° |
| N6 | C19 | C26 | C25 | 170.8° | 174.2° |
| N6 | C19 | C22 | C23 | 177.9° | 164.1° |
| C19 | N6 | C21 | H19 | 178.4° | 175.0° |
| N6 | C19 | C26 | H22 | 9.2° | 6.2° |
| O5 | C20 | C18 | C17 | 118.4° | 127.7° |
| O5 | C20 | C18 | H18 | 120.5° | 116.5° |
| O5 | C20 | C18 | C22 | 158.1° | 111.5° |
| O5 | C20 | C17 | H18 | 122.0° | 119.7° |
| O5 | C20 | C17 | N5 | 56.3° | 48.1° |
| O5 | C20 | C17 | C16 | 179.9° | 169.0° |
| O5 | C20 | C17 | H17 | 63.4° | 70.2° |
| C20 | C18 | C22 | C19 | 162.2° | 169.4° |
| C18 | C20 | C17 | H18 | 121.5° | 115.4° |
| C20 | C18 | C22 | C23 | 10.8° | 13.0° |
| C18 | C20 | C17 | N5 | 172.7° | 173.0° |
| C18 | C20 | C17 | C16 | 63.7° | 66.1° |
| C18 | C20 | C17 | H17 | 53.1° | 54.7° |
| C20 | C18 | C21 | H19 | 14.0° | 3.5° |
| C18 | C20 | O5 | C9 | 160.6° | 103.5° |
| C18 | C22 | C19 | C26 | 166.5° | 167.3° |
| C18 | C22 | C19 | C23 | 173.8° | 178.2° |
| C22 | C18 | C20 | C17 | 83.4° | 16.2° |
| C18 | C22 | C23 | C24 | 166.5° | 167.4° |
| C22 | C18 | C20 | H18 | 37.6° | 132.0° |
| C22 | C18 | C21 | H19 | 179.2° | 175.9° |
| C18 | C22 | C23 | H20 | 13.5° | 14.2° |
| C19 | C26 | C25 | H22 | 180.0° | 179.5° |
| C26 | C19 | C22 | C23 | 7.3° | 14.5° |
| C19 | C26 | C25 | C24 | 5.0° | 6.4° |
| C26 | C19 | N6 | H24 | 13.4° | 10.6° |
| C19 | C26 | C25 | C33 | 167.4° | 173.2° |
| C22 | C19 | C26 | C25 | 1.7° | 3.9° |
| C19 | C22 | C23 | C24 | 5.6° | 15.1° |
| C19 | C22 | C23 | H20 | 174.4° | 163.3° |
| C22 | C19 | C26 | H22 | 178.2° | 175.7° |
| C22 | C19 | N6 | H24 | 176.4° | 167.6° |
| C26 | C25 | C24 | C33 | 172.1° | 179.6° |
| C26 | C25 | C24 | C23 | 6.5° | 5.9° |
| C26 | C25 | C24 | H21 | 173.5° | 172.6° |
| C26 | C25 | C33 | C31 | 89.7° | 94.0° |
| C26 | C25 | C33 | C34 | 141.0° | 27.6° |
| C26 | C25 | C33 | H34 | 25.1° | 147.8° |
| C20 | C17 | N5 | C16 | 123.6° | 123.0° |
| C20 | C17 | N5 | H17 | 119.2° | 119.9° |
| C20 | C17 | C16 | H17 | 116.5° | 121.1° |
| C20 | C17 | C16 | O4 | 79.9° | 120.5° |
| C20 | C17 | N5 | H23 | 43.0° | 11.3° |
| C17 | C20 | O5 | C9 | 80.3° | 21.6° |
| C20 | C17 | N5 | C13 | 137.0° | 168.6° |
| C20 | C17 | C16 | N7 | 100.5° | 61.3° |
| C22 | C23 | C24 | C25 | 1.2° | 5.1° |
| C22 | C23 | C24 | H20 | 180.0° | 178.4° |
| C22 | C23 | C24 | H21 | 178.8° | 176.5° |
| N5 | C17 | C16 | H17 | 117.4° | 115.8° |
| N5 | C17 | C16 | O4 | 46.2° | 2.6° |
| N5 | C17 | C20 | H18 | 65.8° | 71.6° |
| C17 | N5 | H23 | C13 | 180.0° | 179.9° |
| N5 | C17 | C16 | N7 | 133.4° | 175.6° |
| C17 | C16 | O4 | N7 | 179.6° | 178.2° |
| C16 | C17 | C20 | H18 | 57.8° | 49.3° |
| C16 | C17 | N5 | H23 | 80.6° | 111.7° |
| C17 | C16 | N7 | C27 | 177.7° | 132.7° |
| C17 | C16 | N7 | H25 | 2.3° | 49.7° |
| C16 | C17 | N5 | C13 | 99.4° | 68.4° |
| C25 | C24 | C23 | H21 | 180.0° | 178.4° |
| C25 | C24 | C23 | H20 | 178.8° | 173.3° |
| C24 | C25 | C26 | H22 | 175.0° | 174.1° |
| C24 | C25 | C33 | C31 | 82.5° | 85.6° |
| C24 | C25 | C33 | C34 | 46.8° | 152.8° |
| C24 | C25 | C33 | H34 | 162.7° | 32.6° |
| C23 | C24 | C25 | C33 | 165.7° | 173.7° |
| O4 | C16 | C17 | H17 | 163.6° | 118.4° |
| O4 | C16 | N7 | C27 | 1.9° | 45.4° |
| O4 | C16 | N7 | H25 | 178.1° | 132.1° |
| H17 | C17 | C20 | H18 | 174.6° | 170.0° |
| H17 | C17 | N5 | H23 | 162.2° | 131.2° |
| H17 | C17 | N5 | C13 | 17.8° | 48.7° |
| H17 | C17 | C16 | N7 | 16.0° | 59.8° |
| H18 | C20 | O5 | C9 | 40.7° | 140.9° |
| H19 | C21 | N6 | H24 | 1.6° | 5.1° |
| H20 | C23 | C24 | H21 | 1.3° | 5.1° |
| H21 | C24 | C25 | C33 | 14.4° | 7.8° |
| H22 | C26 | C25 | C33 | 12.6° | 6.3° |
| C27 | N7 | H25 | C16 | 180.0° | 177.7° |
| N7 | C27 | C28 | C29 | 122.5° | 120.9° |
| N7 | C27 | C28 | H26 | 120.1° | 119.0° |
| N7 | C27 | C29 | H26 | 121.0° | 119.4° |
| N7 | C27 | C28 | O6 | 49.1° | 41.8° |
| N7 | C27 | C29 | O7 | 169.7° | 53.5° |
| N7 | C27 | C29 | C30 | 47.7° | 66.5° |
| N7 | C27 | C29 | H27 | 71.7° | 173.5° |
| N7 | C27 | C28 | N8 | 130.7° | 138.8° |
| H25 | N7 | C27 | C28 | 41.2° | 24.5° |
| H25 | N7 | C27 | C29 | 78.4° | 146.2° |
| H25 | N7 | C27 | H26 | 161.0° | 94.3° |
| C28 | C27 | C29 | H26 | 117.5° | 119.8° |
| C27 | C28 | O6 | N8 | 179.8° | 179.4° |
| C28 | C27 | C29 | O7 | 68.8° | 174.2° |
| C28 | C27 | C29 | C30 | 169.1° | 54.3° |
| C28 | C27 | C29 | H27 | 49.7° | 65.7° |
| C27 | C28 | N8 | C31 | 171.7° | 172.1° |
| C27 | C28 | N8 | H32 | 8.3° | 9.8° |
| C28 | C27 | N7 | C16 | 138.8° | 157.9° |
| C29 | C27 | C28 | O6 | 73.4° | 162.7° |
| C27 | C29 | O7 | C30 | 125.0° | 119.9° |
| C27 | C29 | O7 | H27 | 117.5° | 120.1° |
| C27 | C29 | C30 | H27 | 119.3° | 120.1° |
| C27 | C29 | O7 | H28 | 180.0° | 180.0° |
| C27 | C29 | C30 | H29 | 180.0° | 178.0° |
| C27 | C29 | C30 | H30 | 60.0° | 58.0° |
| C27 | C29 | C30 | H31 | 60.0° | 62.0° |
| C29 | C27 | N7 | C16 | 101.6° | 36.3° |
| C29 | C27 | C28 | N8 | 106.8° | 18.0° |
| H26 | C27 | C28 | O6 | 169.2° | 77.2° |
| H26 | C27 | C29 | O7 | 48.6° | 66.0° |
| H26 | C27 | C29 | C30 | 73.4° | 174.1° |
| H26 | C27 | C29 | H27 | 167.2° | 54.1° |
| H26 | C27 | N7 | C16 | 19.1° | 83.3° |
| H26 | C27 | C28 | N8 | 10.6° | 102.2° |
| O6 | C28 | N8 | C31 | 8.1° | 8.5° |
| O6 | C28 | N8 | H32 | 171.9° | 169.5° |
| O7 | C29 | C30 | H27 | 118.4° | 120.0° |
| O7 | C29 | C30 | H29 | 57.8° | 58.0° |
| O7 | C29 | C30 | H30 | 62.2° | 62.0° |
| O7 | C29 | C30 | H31 | 177.8° | 178.1° |
| C30 | C29 | O7 | H28 | 55.0° | 60.0° |
| C29 | C30 | H29 | H30 | 120.0° | 120.0° |
| C29 | C30 | H29 | H31 | 120.0° | 120.0° |
| C29 | C30 | H30 | H31 | 120.0° | 119.9° |
| H27 | C29 | O7 | H28 | 62.4° | 60.0° |
| H27 | C29 | C30 | H29 | 60.6° | 62.0° |
| H27 | C29 | C30 | H30 | 179.3° | 178.0° |
| H27 | C29 | C30 | H31 | 59.3° | 58.0° |
| H29 | C30 | H30 | H31 | 120.0° | 120.1° |
| C31 | N8 | H32 | C28 | 180.0° | 178.2° |
| N8 | C31 | C32 | C33 | 128.9° | 124.9° |
| N8 | C31 | C32 | H33 | 115.7° | 117.8° |
| N8 | C31 | C33 | H33 | 116.3° | 117.5° |
| N8 | C31 | C32 | O8 | 25.0° | 20.1° |
| N8 | C31 | C33 | C34 | 101.4° | 152.4° |
| N8 | C31 | C33 | H34 | 142.1° | 88.2° |
| N8 | C31 | C33 | C25 | 27.0° | 30.0° |
| N8 | C31 | C32 | N10 | 154.6° | 160.0° |
| H32 | N8 | C31 | C32 | 41.8° | 127.2° |
| H32 | N8 | C31 | C33 | 87.1° | 108.3° |
| H32 | N8 | C31 | H33 | 157.1° | 9.3° |
| C32 | C31 | C33 | H33 | 115.6° | 117.3° |
| C31 | C32 | O8 | N10 | 179.6° | 180.0° |
| C32 | C31 | C33 | C34 | 26.7° | 27.3° |
| C32 | C31 | C33 | H34 | 89.8° | 146.6° |
| C31 | C32 | N10 | C37 | 177.7° | 180.0° |
| C31 | C32 | N10 | H44 | 2.3° | 0.0° |
| C32 | C31 | C33 | C25 | 155.1° | 95.1° |
| C32 | C31 | N8 | C28 | 138.2° | 50.9° |
| C33 | C31 | C32 | O8 | 103.9° | 104.9° |
| C31 | C33 | C34 | H34 | 116.4° | 119.4° |
| C31 | C33 | C34 | C25 | 127.6° | 120.4° |
| C31 | C33 | H34 | C25 | 118.1° | 117.8° |
| C31 | C33 | C34 | C35 | 175.1° | 174.6° |
| C31 | C33 | C34 | H35 | 64.2° | 65.4° |
| C31 | C33 | C34 | H36 | 54.3° | 54.7° |
| C33 | C31 | N8 | C28 | 92.9° | 73.6° |
| C33 | C31 | C32 | N10 | 76.5° | 75.1° |
| H33 | C31 | C32 | O8 | 140.7° | 137.8° |
| H33 | C31 | C33 | C34 | 142.3° | 90.1° |
| H33 | C31 | C33 | H34 | 25.8° | 29.3° |
| H33 | C31 | C33 | C25 | 89.3° | 147.5° |
| H33 | C31 | N8 | C28 | 22.9° | 168.8° |
| H33 | C31 | C32 | N10 | 39.0° | 42.2° |
| O8 | C32 | N10 | C37 | 2.7° | 0.0° |
| O8 | C32 | N10 | H44 | 177.3° | 180.0° |
| C34 | C33 | H34 | C25 | 120.1° | 121.9° |
| C33 | C34 | C35 | H35 | 120.7° | 120.0° |
| C33 | C34 | C35 | H36 | 120.8° | 120.0° |
| C33 | C34 | H35 | H36 | 117.7° | 120.1° |
| C33 | C34 | C35 | C36 | 94.9° | 180.0° |
| C33 | C34 | C35 | H37 | 25.8° | 60.0° |
| C33 | C34 | C35 | H38 | 144.5° | 60.0° |
| H34 | C33 | C34 | C35 | 58.7° | 55.2° |
| H34 | C33 | C34 | H35 | 179.4° | 175.2° |
| H34 | C33 | C34 | H36 | 62.1° | 64.8° |
| C35 | C34 | H35 | H36 | 117.7° | 120.0° |
| C34 | C35 | C36 | H37 | 120.7° | 120.0° |
| C34 | C35 | C36 | H38 | 120.7° | 120.0° |
| C34 | C35 | H37 | H38 | 118.0° | 120.0° |
| C34 | C35 | C36 | N9 | 69.2° | 180.0° |
| C34 | C35 | C36 | H39 | 170.0° | 60.0° |
| C34 | C35 | C36 | H40 | 51.6° | 60.0° |
| C35 | C34 | C33 | C25 | 57.4° | 65.0° |
| H35 | C34 | C35 | C36 | 144.4° | 60.0° |
| H35 | C34 | C35 | H37 | 94.9° | 180.0° |
| H35 | C34 | C35 | H38 | 23.7° | 60.0° |
| H35 | C34 | C33 | C25 | 63.3° | 55.0° |
| H36 | C34 | C35 | C36 | 25.9° | 60.0° |
| H36 | C34 | C35 | H37 | 146.6° | 60.0° |
| H36 | C34 | C35 | H38 | 94.8° | 180.0° |
| H36 | C34 | C33 | C25 | 178.2° | 175.0° |
| C36 | C35 | H37 | H38 | 118.0° | 120.0° |
| C35 | C36 | N9 | H39 | 120.7° | 120.0° |
| C35 | C36 | N9 | H40 | 120.8° | 120.1° |
| C35 | C36 | H39 | H40 | 117.6° | 120.0° |
| C35 | C36 | N9 | H41 | 180.0° | 60.0° |
| C35 | C36 | N9 | H42 | 60.0° | 60.0° |
| C35 | C36 | N9 | H43 | 60.0° | 180.0° |
| H37 | C35 | C36 | N9 | 51.5° | 60.0° |
| H37 | C35 | C36 | H39 | 69.3° | 180.0° |
| H37 | C35 | C36 | H40 | 172.2° | 60.1° |
| H38 | C35 | C36 | N9 | 170.1° | 60.0° |
| H38 | C35 | C36 | H39 | 49.3° | 59.9° |
| H38 | C35 | C36 | H40 | 69.1° | 179.9° |
| N9 | C36 | H39 | H40 | 117.6° | 120.0° |
| C36 | N9 | H41 | H42 | 120.0° | 120.0° |
| C36 | N9 | H41 | H43 | 120.0° | 120.0° |
| C36 | N9 | H42 | H43 | 120.0° | 120.0° |
| H39 | C36 | N9 | H41 | 59.3° | 180.0° |
| H39 | C36 | N9 | H42 | 179.2° | 60.0° |
| H39 | C36 | N9 | H43 | 60.8° | 60.0° |
| H40 | C36 | N9 | H41 | 59.2° | 60.0° |
| H40 | C36 | N9 | H42 | 60.7° | 180.0° |
| H40 | C36 | N9 | H43 | 179.3° | 60.0° |
| H41 | N9 | H42 | H43 | 120.0° | 119.9° |
| C37 | N10 | H44 | C32 | 180.0° | 180.0° |
| N10 | C37 | C38 | C39 | 131.0° | 120.0° |
| N10 | C37 | C38 | H45 | 113.8° | 120.0° |
| N10 | C37 | C39 | H45 | 112.3° | 119.9° |
| N10 | C37 | C38 | O9 | 19.3° | 0.1° |
| N10 | C37 | C39 | C40 | 48.6° | 65.0° |
| N10 | C37 | C39 | H46 | 168.9° | 175.0° |
| N10 | C37 | C39 | H47 | 71.7° | 55.1° |
| N10 | C37 | C38 | N14 | 168.2° | 180.0° |
| H44 | N10 | C37 | C38 | 123.1° | 25.0° |
| H44 | N10 | C37 | C39 | 102.4° | 95.1° |
| H44 | N10 | C37 | H45 | 9.6° | 145.0° |
| C38 | C37 | C39 | H45 | 115.0° | 120.0° |
| C37 | C38 | O9 | N14 | 172.4° | 179.9° |
| C38 | C37 | C39 | C40 | 178.8° | 175.0° |
| C38 | C37 | C39 | H46 | 58.5° | 55.0° |
| C38 | C37 | C39 | H47 | 60.9° | 65.0° |
| C37 | C38 | N14 | C43 | 150.4° | 180.0° |
| C37 | C38 | N14 | H57 | 29.6° | 0.1° |
| C38 | C37 | N10 | C32 | 56.9° | 155.0° |
| C39 | C37 | C38 | O9 | 150.3° | 119.9° |
| C37 | C39 | C40 | H46 | 120.3° | 120.0° |
| C37 | C39 | C40 | H47 | 120.3° | 120.0° |
| C37 | C39 | H46 | H47 | 119.1° | 120.0° |
| C37 | C39 | C40 | C41 | 156.9° | 180.0° |
| C37 | C39 | C40 | H48 | 82.3° | 60.0° |
| C37 | C39 | C40 | H49 | 36.1° | 60.0° |
| C39 | C37 | N10 | C32 | 77.6° | 85.0° |
| C39 | C37 | C38 | N14 | 37.2° | 60.0° |
| H45 | C37 | C38 | O9 | 94.5° | 120.0° |
| H45 | C37 | C39 | C40 | 63.8° | 55.0° |
| H45 | C37 | C39 | H46 | 56.5° | 65.1° |
| H45 | C37 | C39 | H47 | 175.9° | 175.0° |
| H45 | C37 | N10 | C32 | 170.3° | 35.0° |
| H45 | C37 | C38 | N14 | 77.9° | 60.0° |
| O9 | C38 | N14 | C43 | 22.2° | 0.1° |
| O9 | C38 | N14 | H57 | 157.8° | 180.0° |
| C40 | C39 | H46 | H47 | 119.1° | 120.0° |
| C39 | C40 | C41 | H48 | 120.8° | 120.0° |
| C39 | C40 | C41 | H49 | 120.8° | 120.0° |
| C39 | C40 | H48 | H49 | 117.4° | 120.0° |
| C39 | C40 | C41 | N11 | 53.8° | 180.0° |
| C39 | C40 | C41 | H50 | 174.3° | 60.1° |
| C39 | C40 | C41 | H51 | 66.8° | 60.0° |
| H46 | C39 | C40 | C41 | 36.6° | 60.0° |
| H46 | C39 | C40 | H48 | 157.4° | 180.0° |
| H46 | C39 | C40 | H49 | 84.2° | 60.0° |
| H47 | C39 | C40 | C41 | 82.8° | 60.0° |
| H47 | C39 | C40 | H48 | 38.0° | 60.0° |
| H47 | C39 | C40 | H49 | 156.4° | 180.0° |
| C41 | C40 | H48 | H49 | 117.5° | 120.0° |
| C40 | C41 | N11 | H50 | 120.5° | 120.0° |
| C40 | C41 | N11 | H51 | 120.5° | 120.0° |
| C40 | C41 | H50 | H51 | 118.4° | 120.1° |
| C40 | C41 | N11 | C42 | 78.1° | 180.0° |
| C40 | C41 | N11 | H52 | 101.9° | 0.0° |
| H48 | C40 | C41 | N11 | 67.1° | 60.0° |
| H48 | C40 | C41 | H50 | 53.4° | 180.0° |
| H48 | C40 | C41 | H51 | 172.4° | 60.0° |
| H49 | C40 | C41 | N11 | 174.6° | 60.0° |
| H49 | C40 | C41 | H50 | 64.9° | 59.9° |
| H49 | C40 | C41 | H51 | 54.0° | 180.0° |
| N11 | C41 | H50 | H51 | 118.4° | 120.0° |
| C41 | N11 | C42 | H52 | 180.0° | 180.0° |
| C41 | N11 | C42 | N12 | 158.5° | 0.0° |
| C41 | N11 | C42 | N13 | 19.1° | 180.0° |
| H50 | C41 | N11 | C42 | 42.3° | 60.0° |
| H50 | C41 | N11 | H52 | 137.7° | 119.9° |
| H51 | C41 | N11 | C42 | 161.3° | 60.0° |
| H51 | C41 | N11 | H52 | 18.7° | 120.1° |
| N11 | C42 | N12 | N13 | 177.6° | 180.0° |
| N11 | C42 | N12 | H53 | 177.6° | 0.0° |
| N11 | C42 | N12 | H54 | 2.4° | 180.0° |
| N11 | C42 | N13 | H55 | 177.6° | 0.0° |
| N11 | C42 | N13 | H56 | 2.4° | 180.0° |
| H52 | N11 | C42 | N12 | 21.5° | 180.0° |
| H52 | N11 | C42 | N13 | 160.9° | 0.0° |
| C42 | N12 | H53 | H54 | 180.0° | 180.0° |
| N12 | C42 | N13 | H55 | 0.0° | 180.0° |
| N12 | C42 | N13 | H56 | 180.0° | 0.0° |
| N13 | C42 | N12 | H53 | 0.0° | 180.0° |
| N13 | C42 | N12 | H54 | 180.0° | 0.0° |
| C42 | N13 | H55 | H56 | 180.0° | 179.9° |
| C43 | N14 | H57 | C38 | 180.0° | 179.9° |
| N14 | C43 | C44 | C45 | 130.7° | 120.0° |
| N14 | C43 | C44 | H58 | 116.2° | 120.0° |
| N14 | C43 | C45 | H58 | 116.0° | 120.0° |
| N14 | C43 | C44 | O10 | 125.8° | 0.0° |
| N14 | C43 | C44 | O11 | 44.8° | 180.0° |
| N14 | C43 | C45 | C46 | 49.9° | 65.0° |
| N14 | C43 | C45 | H59 | 171.1° | 55.0° |
| N14 | C43 | C45 | H60 | 71.3° | 175.0° |
| H57 | N14 | C43 | C44 | 28.7° | 95.0° |
| H57 | N14 | C43 | C45 | 99.6° | 25.0° |
| H57 | N14 | C43 | H58 | 144.7° | 145.0° |
| C44 | C43 | C45 | H58 | 113.1° | 120.0° |
| C43 | C44 | O10 | O11 | 170.2° | 180.0° |
| C44 | C43 | C45 | C46 | 81.0° | 175.0° |
| C44 | C43 | C45 | H59 | 40.2° | 65.0° |
| C44 | C43 | C45 | H60 | 157.9° | 55.0° |
| C43 | C44 | O11 | H67 | 170.2° | 180.0° |
| C44 | C43 | N14 | C38 | 151.3° | 85.0° |
| C45 | C43 | C44 | O10 | 103.5° | 120.0° |
| C45 | C43 | C44 | O11 | 85.9° | 60.0° |
| C43 | C45 | C46 | H59 | 121.2° | 120.0° |
| C43 | C45 | C46 | H60 | 121.1° | 120.0° |
| C43 | C45 | H59 | H60 | 116.3° | 120.0° |
| C43 | C45 | C46 | C47 | 107.6° | 95.0° |
| C43 | C45 | C46 | C48 | 93.2° | 84.8° |
| C45 | C43 | N14 | C38 | 80.4° | 155.0° |
| H58 | C43 | C44 | O10 | 9.7° | 120.0° |
| H58 | C43 | C44 | O11 | 160.9° | 60.0° |
| H58 | C43 | C45 | C46 | 165.9° | 55.0° |
| H58 | C43 | C45 | H59 | 72.9° | 175.0° |
| H58 | C43 | C45 | H60 | 44.7° | 65.0° |
| H58 | C43 | N14 | C38 | 35.3° | 35.0° |
| O10 | C44 | O11 | H67 | 0.0° | 0.0° |
| C46 | C45 | H59 | H60 | 116.3° | 120.0° |
| C45 | C46 | C47 | C48 | 163.9° | 179.8° |
| C45 | C46 | C47 | N15 | 165.0° | 180.0° |
| C45 | C46 | C47 | H61 | 15.0° | 0.0° |
| C45 | C46 | C48 | C49 | 160.9° | 180.0° |
| C45 | C46 | C48 | C50 | 16.0° | 0.0° |
| H59 | C45 | C46 | C47 | 131.3° | 145.0° |
| H59 | C45 | C46 | C48 | 28.0° | 35.3° |
| H60 | C45 | C46 | C47 | 13.6° | 25.0° |
| H60 | C45 | C46 | C48 | 145.7° | 155.3° |
| C46 | C47 | N15 | H61 | 180.0° | 179.9° |
| C47 | C46 | C48 | C49 | 0.3° | 0.3° |
| C47 | C46 | C48 | C50 | 177.2° | 179.8° |
| C46 | C47 | N15 | C49 | 2.1° | 0.2° |
| C46 | C47 | N15 | H62 | 177.9° | 180.0° |
| C48 | C46 | C47 | N15 | 1.1° | 0.3° |
| C48 | C46 | C47 | H61 | 178.9° | 179.8° |
| C46 | C48 | C49 | C50 | 177.3° | 179.9° |
| C46 | C48 | C49 | N15 | 1.6° | 0.1° |
| C46 | C48 | C49 | C51 | 176.0° | 180.0° |
| C46 | C48 | C50 | C52 | 176.7° | 180.0° |
| C46 | C48 | C50 | H63 | 3.3° | 0.2° |
| C47 | N15 | C49 | C48 | 2.3° | 0.0° |
| C47 | N15 | C49 | H62 | 180.0° | 179.8° |
| C47 | N15 | C49 | C51 | 175.2° | 179.8° |
| H61 | C47 | N15 | C49 | 177.9° | 179.9° |
| H61 | C47 | N15 | H62 | 2.1° | 0.1° |
| C48 | C49 | N15 | C51 | 177.5° | 179.8° |
| C48 | C49 | N15 | H62 | 177.7° | 179.8° |
| C49 | C48 | C50 | C52 | 0.1° | 0.1° |
| C49 | C48 | C50 | H63 | 179.9° | 179.9° |
| C48 | C49 | C51 | C53 | 1.4° | 0.0° |
| C48 | C49 | C51 | H64 | 178.6° | 179.9° |
| C50 | C48 | C49 | N15 | 179.0° | 179.9° |
| C50 | C48 | C49 | C51 | 1.4° | 0.1° |
| C48 | C50 | C52 | H63 | 180.0° | 179.9° |
| C48 | C50 | C52 | C53 | 1.5° | 0.0° |
| C48 | C50 | C52 | H65 | 178.5° | 179.9° |
| N15 | C49 | C51 | C53 | 178.6° | 179.8° |
| N15 | C49 | C51 | H64 | 1.4° | 0.3° |
| H62 | N15 | C49 | C51 | 4.8° | 0.0° |
| C49 | C51 | C53 | H64 | 180.0° | 179.9° |
| C49 | C51 | C53 | C52 | 0.1° | 0.1° |
| C49 | C51 | C53 | H66 | 180.0° | 180.0° |
| C50 | C52 | C53 | C51 | 1.5° | 0.1° |
| C50 | C52 | C53 | H65 | 180.0° | 179.9° |
| C50 | C52 | C53 | H66 | 178.5° | 180.0° |
| H63 | C50 | C52 | C53 | 178.5° | 179.8° |
| H63 | C50 | C52 | H65 | 1.5° | 0.1° |
| C51 | C53 | C52 | H66 | 180.0° | 179.9° |
| C51 | C53 | C52 | H65 | 178.5° | 180.0° |
| H64 | C51 | C53 | C52 | 180.0° | 179.8° |
| H64 | C51 | C53 | H66 | 0.0° | 0.1° |
| H65 | C52 | C53 | H66 | 1.5° | 0.1° |
