PRD_000854
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | N3 | sing | 1.37Å | 1.31Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | N3 | sing | 1.35Å | 1.31Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | C7 | sing | 1.46Å | 1.46Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.56Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.24Å | |
| C9 | O3 | sing | 1.43Å | 1.44Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| N5 | C10 | sing | 1.46Å | 1.46Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| N6 | C16 | sing | 1.46Å | 1.46Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H30 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H32 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H33 | sing | 1.08Å | 1.08Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| N7 | C25 | sing | 1.47Å | 1.47Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | O6 | doub | 1.21Å | 1.25Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | N8 | sing | 1.34Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.35Å | 1.36Å | Aromatic |
| N8 | C30 | doub | 1.30Å | 1.32Å | Aromatic |
| N8 | H39 | sing | 0.97Å | 1.00Å | |
| C29 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C29 | H40 | sing | 1.08Å | 1.08Å | |
| C30 | N9 | sing | 1.35Å | 1.31Å | Aromatic |
| C30 | H41 | sing | 1.08Å | 1.08Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| N10 | C31 | sing | 1.47Å | 1.44Å | |
| N10 | H43 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.49Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | N11 | sing | 1.47Å | 1.45Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | H49 | sing | 1.08Å | 1.08Å | |
| C36 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | H50 | sing | 1.08Å | 1.08Å | |
| C37 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | H51 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | H52 | sing | 1.08Å | 1.08Å | |
| C39 | H53 | sing | 1.08Å | 1.08Å | |
| N11 | C40 | sing | 1.47Å | 1.46Å | |
| N11 | H54 | sing | 1.01Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.54Å | |
| C40 | C42 | sing | 1.53Å | 1.56Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C41 | O7 | doub | 1.21Å | 1.24Å | |
| C42 | C43 | sing | 1.51Å | 1.52Å | |
| C42 | H56 | sing | 1.09Å | 1.10Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | H58 | sing | 1.08Å | 1.08Å | |
| C45 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | H59 | sing | 1.08Å | 1.08Å | |
| C46 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | H60 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | H61 | sing | 1.08Å | 1.08Å | |
| C48 | H62 | sing | 1.08Å | 1.08Å | |
| N12 | C49 | sing | 1.47Å | 1.46Å | |
| N12 | H63 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.53Å | |
| C49 | C51 | sing | 1.53Å | 1.58Å | |
| C49 | H64 | sing | 1.09Å | 1.10Å | |
| C50 | O8 | doub | 1.21Å | 1.23Å | |
| C51 | O9 | sing | 1.43Å | 1.43Å | |
| C51 | C52 | sing | 1.53Å | 1.52Å | |
| C51 | H65 | sing | 1.09Å | 1.10Å | |
| O9 | H66 | sing | 0.97Å | 0.95Å | |
| C52 | H67 | sing | 1.09Å | 1.10Å | |
| C52 | H68 | sing | 1.09Å | 1.10Å | |
| C52 | H69 | sing | 1.09Å | 1.10Å | |
| N13 | C53 | sing | 1.47Å | 1.45Å | |
| N13 | C57 | sing | 1.47Å | 1.46Å | |
| C53 | C54 | sing | 1.51Å | 1.53Å | |
| C53 | C55 | sing | 1.54Å | 1.52Å | |
| C53 | H70 | sing | 1.09Å | 1.10Å | |
| C54 | O10 | doub | 1.21Å | 1.23Å | |
| C54 | O11 | sing | 1.34Å | 1.24Å | |
| C55 | C56 | sing | 1.55Å | 1.52Å | |
| C55 | H71 | sing | 1.09Å | 1.10Å | |
| C55 | H72 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.55Å | 1.52Å | |
| C56 | H73 | sing | 1.09Å | 1.10Å | |
| C56 | H74 | sing | 1.09Å | 1.10Å | |
| C57 | H75 | sing | 1.09Å | 1.10Å | |
| C57 | H76 | sing | 1.09Å | 1.10Å | |
| O11 | H77 | sing | 0.97Å | 0.95Å | |
| C2 | N4 | sing | 1.35Å | 1.33Å | |
| C8 | N5 | sing | 1.35Å | 1.33Å | |
| C11 | N6 | sing | 1.35Å | 1.33Å | |
| C17 | N7 | sing | 1.35Å | 1.37Å | |
| C26 | N10 | sing | 1.35Å | 1.29Å | |
| C41 | N12 | sing | 1.35Å | 1.33Å | |
| C50 | N13 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.4° | 111.0° |
| N1 | C1 | C2 | 98.5° | 109.5° |
| N1 | C1 | C3 | 110.2° | 109.4° |
| N1 | C1 | H3 | 112.6° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 112.8° | 109.5° |
| C2 | C1 | H3 | 111.4° | 109.5° |
| C1 | C2 | O1 | 117.7° | 120.0° |
| C1 | C2 | N4 | 117.3° | 120.0° |
| C3 | C1 | H3 | 110.8° | 109.5° |
| C1 | C3 | C4 | 117.3° | 109.5° |
| C1 | C3 | H4 | 107.5° | 109.5° |
| C1 | C3 | H5 | 107.5° | 109.4° |
| O1 | C2 | N4 | 125.0° | 120.0° |
| C4 | C3 | H4 | 107.5° | 109.5° |
| C4 | C3 | H5 | 107.5° | 109.5° |
| C3 | C4 | N2 | 128.1° | 126.0° |
| C3 | C4 | C5 | 124.7° | 126.0° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| N2 | C4 | C5 | 107.1° | 108.0° |
| C4 | N2 | C6 | 108.2° | 109.3° |
| C4 | N2 | H6 | 125.9° | 125.3° |
| C4 | C5 | N3 | 105.6° | 106.8° |
| C4 | C5 | H7 | 127.2° | 126.6° |
| C6 | N2 | H6 | 125.9° | 125.4° |
| N2 | C6 | N3 | 108.2° | 108.7° |
| N2 | C6 | H8 | 125.9° | 125.7° |
| N3 | C5 | H7 | 127.2° | 126.6° |
| C5 | N3 | C6 | 110.9° | 107.2° |
| C5 | N3 | H9 | 124.6° | 126.4° |
| N3 | C6 | H8 | 125.9° | 125.6° |
| C6 | N3 | H9 | 124.5° | 126.4° |
| C7 | N4 | H10 | 117.2° | 120.1° |
| N4 | C7 | C8 | 100.4° | 109.5° |
| N4 | C7 | C9 | 110.4° | 109.5° |
| N4 | C7 | H11 | 112.4° | 109.5° |
| C7 | N4 | C2 | 125.7° | 120.0° |
| H10 | N4 | C2 | 117.2° | 119.9° |
| C8 | C7 | C9 | 111.0° | 109.4° |
| C8 | C7 | H11 | 111.3° | 109.4° |
| C7 | C8 | O2 | 118.3° | 120.0° |
| C7 | C8 | N5 | 120.3° | 120.0° |
| C9 | C7 | H11 | 111.0° | 109.5° |
| C7 | C9 | O3 | 119.0° | 109.5° |
| C7 | C9 | H12 | 107.0° | 109.5° |
| C7 | C9 | H13 | 107.0° | 109.4° |
| O2 | C8 | N5 | 121.4° | 120.0° |
| O3 | C9 | H12 | 107.0° | 109.5° |
| O3 | C9 | H13 | 107.1° | 109.5° |
| C9 | O3 | H14 | 109.5° | 114.0° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| C10 | N5 | H15 | 117.6° | 120.0° |
| N5 | C10 | C11 | 98.1° | 109.5° |
| N5 | C10 | C12 | 114.7° | 109.5° |
| N5 | C10 | H16 | 112.8° | 109.4° |
| C10 | N5 | C8 | 124.9° | 120.0° |
| H15 | N5 | C8 | 117.6° | 120.0° |
| C11 | C10 | C12 | 106.6° | 109.5° |
| C11 | C10 | H16 | 111.8° | 109.5° |
| C10 | C11 | O4 | 118.6° | 120.0° |
| C10 | C11 | N6 | 122.3° | 120.0° |
| C12 | C10 | H16 | 111.9° | 109.5° |
| C10 | C12 | C13 | 121.2° | 109.5° |
| C10 | C12 | H17 | 106.5° | 109.5° |
| C10 | C12 | H18 | 106.5° | 109.5° |
| O4 | C11 | N6 | 119.1° | 120.0° |
| C13 | C12 | H17 | 106.5° | 109.5° |
| C13 | C12 | H18 | 106.5° | 109.5° |
| C12 | C13 | C14 | 108.3° | 109.4° |
| C12 | C13 | C15 | 110.2° | 109.5° |
| C12 | C13 | H19 | 109.1° | 109.5° |
| H17 | C12 | H18 | 109.4° | 109.5° |
| C14 | C13 | C15 | 111.1° | 109.5° |
| C14 | C13 | H19 | 109.0° | 109.4° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.5° |
| C15 | C13 | H19 | 109.1° | 109.5° |
| C13 | C15 | H23 | 109.5° | 109.5° |
| C13 | C15 | H24 | 109.5° | 109.4° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| H20 | C14 | H22 | 109.5° | 109.4° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.4° | 109.4° |
| H23 | C15 | H25 | 109.4° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| C16 | N6 | H26 | 120.0° | 120.0° |
| N6 | C16 | C17 | 111.4° | 109.5° |
| N6 | C16 | C18 | 106.3° | 109.5° |
| N6 | C16 | H27 | 108.9° | 109.5° |
| C16 | N6 | C11 | 120.1° | 120.0° |
| H26 | N6 | C11 | 119.9° | 120.0° |
| C17 | C16 | C18 | 113.9° | 109.4° |
| C17 | C16 | H27 | 108.2° | 109.5° |
| C16 | C17 | O5 | 119.8° | 120.0° |
| C16 | C17 | N7 | 120.4° | 120.0° |
| C18 | C16 | H27 | 108.0° | 109.4° |
| C16 | C18 | C19 | 111.0° | 109.5° |
| C16 | C18 | H28 | 109.1° | 109.4° |
| C16 | C18 | H29 | 109.1° | 109.5° |
| O5 | C17 | N7 | 118.2° | 120.0° |
| C19 | C18 | H28 | 109.1° | 109.4° |
| C19 | C18 | H29 | 109.1° | 109.5° |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C18 | C19 | C21 | 120.5° | 119.9° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| C20 | C19 | C21 | 118.4° | 120.0° |
| C19 | C20 | C22 | 120.6° | 120.0° |
| C19 | C20 | H30 | 119.7° | 120.0° |
| C19 | C21 | C23 | 120.6° | 120.0° |
| C19 | C21 | H31 | 119.7° | 120.0° |
| C22 | C20 | H30 | 119.7° | 120.0° |
| C20 | C22 | C24 | 120.4° | 120.0° |
| C20 | C22 | H32 | 119.8° | 120.0° |
| C23 | C21 | H31 | 119.7° | 120.0° |
| C21 | C23 | C24 | 120.6° | 120.0° |
| C21 | C23 | H33 | 119.7° | 120.0° |
| C24 | C22 | H32 | 119.8° | 120.0° |
| C22 | C24 | C23 | 119.3° | 120.0° |
| C22 | C24 | H34 | 120.4° | 120.0° |
| C24 | C23 | H33 | 119.7° | 120.0° |
| C23 | C24 | H34 | 120.4° | 120.0° |
| C25 | N7 | H35 | 116.4° | 120.0° |
| N7 | C25 | C26 | 111.3° | 109.5° |
| N7 | C25 | C27 | 112.0° | 109.5° |
| N7 | C25 | H36 | 110.8° | 109.4° |
| C25 | N7 | C17 | 127.2° | 120.0° |
| H35 | N7 | C17 | 116.4° | 120.0° |
| C26 | C25 | C27 | 102.7° | 109.5° |
| C26 | C25 | H36 | 109.9° | 109.5° |
| C25 | C26 | O6 | 119.4° | 120.0° |
| C25 | C26 | N10 | 124.1° | 120.0° |
| C27 | C25 | H36 | 109.9° | 109.5° |
| C25 | C27 | C28 | 117.7° | 109.5° |
| C25 | C27 | H37 | 107.3° | 109.5° |
| C25 | C27 | H38 | 107.4° | 109.4° |
| O6 | C26 | N10 | 116.0° | 120.0° |
| C28 | C27 | H37 | 107.4° | 109.5° |
| C28 | C27 | H38 | 107.3° | 109.5° |
| C27 | C28 | N8 | 121.5° | 125.9° |
| C27 | C28 | C29 | 132.9° | 126.1° |
| H37 | C27 | H38 | 109.5° | 109.4° |
| N8 | C28 | C29 | 105.6° | 108.0° |
| C28 | N8 | C30 | 108.6° | 109.3° |
| C28 | N8 | H39 | 125.7° | 125.4° |
| C28 | C29 | N9 | 107.3° | 106.9° |
| C28 | C29 | H40 | 126.4° | 126.5° |
| C30 | N8 | H39 | 125.7° | 125.3° |
| N8 | C30 | N9 | 108.7° | 108.7° |
| N8 | C30 | H41 | 125.6° | 125.7° |
| N9 | C29 | H40 | 126.4° | 126.6° |
| C29 | N9 | C30 | 109.8° | 107.2° |
| C29 | N9 | H42 | 125.1° | 126.4° |
| N9 | C30 | H41 | 125.6° | 125.6° |
| C30 | N9 | H42 | 125.1° | 126.4° |
| C31 | N10 | H43 | 119.0° | 120.0° |
| N10 | C31 | C32 | 110.9° | 109.5° |
| N10 | C31 | C33 | 109.4° | 109.4° |
| N10 | C31 | H44 | 109.6° | 109.4° |
| C31 | N10 | C26 | 122.1° | 120.0° |
| H43 | N10 | C26 | 119.0° | 120.0° |
| C32 | C31 | C33 | 109.6° | 109.5° |
| C32 | C31 | H44 | 108.4° | 109.5° |
| C31 | C32 | H45 | 108.9° | 109.4° |
| C31 | C32 | H46 | 108.9° | 109.5° |
| C31 | C32 | N11 | 111.8° | 109.4° |
| C33 | C31 | H44 | 108.9° | 109.5° |
| C31 | C33 | C34 | 117.1° | 109.5° |
| C31 | C33 | H47 | 107.5° | 109.5° |
| C31 | C33 | H48 | 107.5° | 109.4° |
| H45 | C32 | H46 | 109.5° | 109.5° |
| H45 | C32 | N11 | 108.9° | 109.5° |
| H46 | C32 | N11 | 108.9° | 109.5° |
| C32 | N11 | C40 | 114.3° | 111.0° |
| C32 | N11 | H54 | 108.3° | 111.0° |
| C34 | C33 | H47 | 107.5° | 109.5° |
| C34 | C33 | H48 | 107.6° | 109.5° |
| C33 | C34 | C35 | 118.5° | 120.0° |
| C33 | C34 | C36 | 121.3° | 119.9° |
| H47 | C33 | H48 | 109.5° | 109.4° |
| C35 | C34 | C36 | 120.2° | 120.0° |
| C34 | C35 | C37 | 119.8° | 120.0° |
| C34 | C35 | H49 | 120.1° | 120.0° |
| C34 | C36 | C38 | 119.8° | 119.9° |
| C34 | C36 | H50 | 120.1° | 120.0° |
| C37 | C35 | H49 | 120.1° | 120.0° |
| C35 | C37 | C39 | 120.1° | 120.0° |
| C35 | C37 | H51 | 119.9° | 120.0° |
| C38 | C36 | H50 | 120.1° | 120.0° |
| C36 | C38 | C39 | 120.3° | 120.0° |
| C36 | C38 | H52 | 119.8° | 120.0° |
| C39 | C37 | H51 | 120.0° | 120.0° |
| C37 | C39 | C38 | 119.7° | 120.0° |
| C37 | C39 | H53 | 120.1° | 120.0° |
| C39 | C38 | H52 | 119.8° | 120.0° |
| C38 | C39 | H53 | 120.1° | 120.0° |
| C40 | N11 | H54 | 108.2° | 111.0° |
| N11 | C40 | C41 | 108.4° | 109.5° |
| N11 | C40 | C42 | 111.2° | 109.5° |
| N11 | C40 | H55 | 110.1° | 109.5° |
| C41 | C40 | C42 | 109.3° | 109.5° |
| C41 | C40 | H55 | 109.0° | 109.4° |
| C40 | C41 | O7 | 118.7° | 120.0° |
| C40 | C41 | N12 | 119.4° | 120.0° |
| C42 | C40 | H55 | 108.7° | 109.5° |
| C40 | C42 | C43 | 115.4° | 109.5° |
| C40 | C42 | H56 | 108.0° | 109.5° |
| C40 | C42 | H57 | 108.0° | 109.5° |
| O7 | C41 | N12 | 121.9° | 120.0° |
| C43 | C42 | H56 | 108.0° | 109.5° |
| C43 | C42 | H57 | 108.0° | 109.5° |
| C42 | C43 | C44 | 119.0° | 119.9° |
| C42 | C43 | C45 | 120.0° | 120.0° |
| H56 | C42 | H57 | 109.5° | 109.4° |
| C44 | C43 | C45 | 120.8° | 120.1° |
| C43 | C44 | C46 | 118.9° | 119.9° |
| C43 | C44 | H58 | 120.5° | 120.1° |
| C43 | C45 | C47 | 119.8° | 120.0° |
| C43 | C45 | H59 | 120.2° | 120.0° |
| C46 | C44 | H58 | 120.6° | 120.0° |
| C44 | C46 | C48 | 120.5° | 120.0° |
| C44 | C46 | H60 | 119.7° | 120.0° |
| C47 | C45 | H59 | 120.1° | 120.0° |
| C45 | C47 | C48 | 119.8° | 120.0° |
| C45 | C47 | H61 | 120.1° | 120.0° |
| C48 | C46 | H60 | 119.7° | 120.0° |
| C46 | C48 | C47 | 120.2° | 120.0° |
| C46 | C48 | H62 | 119.9° | 120.0° |
| C48 | C47 | H61 | 120.1° | 120.0° |
| C47 | C48 | H62 | 119.9° | 119.9° |
| C49 | N12 | H63 | 119.5° | 120.0° |
| N12 | C49 | C50 | 101.2° | 109.5° |
| N12 | C49 | C51 | 110.9° | 109.4° |
| N12 | C49 | H64 | 111.5° | 109.5° |
| C49 | N12 | C41 | 120.9° | 120.0° |
| H63 | N12 | C41 | 119.6° | 120.0° |
| C50 | C49 | C51 | 112.9° | 109.5° |
| C50 | C49 | H64 | 110.4° | 109.5° |
| C49 | C50 | O8 | 119.9° | 120.0° |
| C49 | C50 | N13 | 120.2° | 120.0° |
| C51 | C49 | H64 | 109.8° | 109.5° |
| C49 | C51 | O9 | 107.1° | 109.5° |
| C49 | C51 | C52 | 114.6° | 109.5° |
| C49 | C51 | H65 | 107.9° | 109.5° |
| O8 | C50 | N13 | 119.6° | 120.0° |
| O9 | C51 | C52 | 108.5° | 109.4° |
| O9 | C51 | H65 | 109.9° | 109.5° |
| C51 | O9 | H66 | 109.5° | 113.9° |
| C52 | C51 | H65 | 108.6° | 109.5° |
| C51 | C52 | H67 | 109.5° | 109.5° |
| C51 | C52 | H68 | 109.5° | 109.5° |
| C51 | C52 | H69 | 109.5° | 109.5° |
| H67 | C52 | H68 | 109.5° | 109.5° |
| H67 | C52 | H69 | 109.4° | 109.4° |
| H68 | C52 | H69 | 109.5° | 109.5° |
| C53 | N13 | C57 | 110.6° | 108.7° |
| N13 | C53 | C54 | 110.2° | 109.9° |
| N13 | C53 | C55 | 104.1° | 107.3° |
| N13 | C53 | H70 | 110.2° | 109.9° |
| C53 | N13 | C50 | 123.7° | 125.7° |
| N13 | C57 | C56 | 100.7° | 104.9° |
| N13 | C57 | H75 | 111.6° | 110.4° |
| N13 | C57 | H76 | 111.6° | 110.4° |
| C57 | N13 | C50 | 125.6° | 125.6° |
| C54 | C53 | C55 | 113.6° | 109.9° |
| C54 | C53 | H70 | 109.2° | 109.8° |
| C53 | C54 | O10 | 116.9° | 120.0° |
| C53 | C54 | O11 | 120.5° | 120.0° |
| C55 | C53 | H70 | 109.3° | 110.0° |
| C53 | C55 | C56 | 105.1° | 102.9° |
| C53 | C55 | H71 | 110.6° | 110.8° |
| C53 | C55 | H72 | 110.6° | 110.8° |
| O10 | C54 | O11 | 122.6° | 120.0° |
| C54 | O11 | H77 | 109.5° | 117.0° |
| C56 | C55 | H71 | 110.6° | 110.7° |
| C56 | C55 | H72 | 110.5° | 110.7° |
| C55 | C56 | C57 | 102.7° | 101.7° |
| C55 | C56 | H73 | 111.1° | 111.0° |
| C55 | C56 | H74 | 111.1° | 111.0° |
| H71 | C55 | H72 | 109.5° | 110.7° |
| C57 | C56 | H73 | 111.2° | 111.1° |
| C57 | C56 | H74 | 111.2° | 110.8° |
| C56 | C57 | H75 | 111.6° | 110.4° |
| C56 | C57 | H76 | 111.6° | 110.2° |
| H73 | C56 | H74 | 109.5° | 110.9° |
| H75 | C57 | H76 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 116.2° | 120.0° |
| N1 | C1 | C2 | H3 | 118.4° | 120.0° |
| N1 | C1 | C3 | H3 | 125.3° | 119.9° |
| N1 | C1 | C2 | O1 | 45.4° | 20.0° |
| N1 | C1 | C3 | C4 | 126.5° | 65.0° |
| N1 | C1 | C3 | H4 | 112.4° | 55.0° |
| N1 | C1 | C3 | H5 | 5.3° | 175.0° |
| N1 | C1 | C2 | N4 | 133.5° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 64.0° |
| H1 | N1 | C1 | C3 | 61.8° | 176.0° |
| H1 | N1 | C1 | H3 | 62.5° | 56.1° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 178.2° | 60.0° |
| H2 | N1 | C1 | H3 | 57.5° | 180.0° |
| C2 | C1 | C3 | H3 | 125.7° | 120.1° |
| C1 | C2 | O1 | N4 | 178.8° | 180.0° |
| C2 | C1 | C3 | C4 | 17.5° | 175.0° |
| C2 | C1 | C3 | H4 | 138.6° | 65.0° |
| C2 | C1 | C3 | H5 | 103.7° | 55.0° |
| C1 | C2 | N4 | C7 | 179.7° | 180.0° |
| C1 | C2 | N4 | H10 | 0.2° | 0.0° |
| C3 | C1 | C2 | O1 | 70.9° | 100.0° |
| C1 | C3 | C4 | H4 | 121.1° | 120.0° |
| C1 | C3 | C4 | H5 | 121.1° | 120.0° |
| C1 | C3 | H4 | H5 | 116.4° | 120.0° |
| C1 | C3 | C4 | N2 | 100.8° | 94.9° |
| C1 | C3 | C4 | C5 | 76.6° | 85.3° |
| C3 | C1 | C2 | N4 | 110.3° | 80.0° |
| H3 | C1 | C2 | O1 | 163.7° | 140.0° |
| H3 | C1 | C3 | C4 | 108.2° | 54.9° |
| H3 | C1 | C3 | H4 | 12.9° | 175.0° |
| H3 | C1 | C3 | H5 | 130.7° | 65.0° |
| H3 | C1 | C2 | N4 | 15.1° | 40.0° |
| O1 | C2 | N4 | C7 | 1.0° | 0.0° |
| O1 | C2 | N4 | H10 | 179.0° | 180.0° |
| C4 | C3 | H4 | H5 | 116.5° | 120.0° |
| C3 | C4 | N2 | C5 | 177.8° | 179.8° |
| C3 | C4 | N2 | C6 | 177.3° | 180.0° |
| C3 | C4 | N2 | H6 | 2.8° | 0.1° |
| C3 | C4 | C5 | N3 | 177.0° | 180.0° |
| C3 | C4 | C5 | H7 | 3.0° | 0.0° |
| H4 | C3 | C4 | N2 | 138.0° | 25.1° |
| H4 | C3 | C4 | C5 | 44.6° | 154.7° |
| H5 | C3 | C4 | N2 | 20.3° | 145.1° |
| H5 | C3 | C4 | C5 | 162.3° | 34.7° |
| C4 | N2 | C6 | H6 | 180.0° | 179.9° |
| N2 | C4 | C5 | N3 | 0.8° | 0.2° |
| N2 | C4 | C5 | H7 | 179.2° | 179.8° |
| C4 | N2 | C6 | N3 | 0.0° | 0.1° |
| C4 | N2 | C6 | H8 | 180.0° | 179.9° |
| C5 | C4 | N2 | C6 | 0.5° | 0.2° |
| C5 | C4 | N2 | H6 | 179.5° | 179.7° |
| C4 | C5 | N3 | H7 | 180.0° | 179.9° |
| C4 | C5 | N3 | C6 | 0.9° | 0.2° |
| C4 | C5 | N3 | H9 | 179.1° | 179.9° |
| N2 | C6 | N3 | C5 | 0.6° | 0.1° |
| N2 | C6 | N3 | H8 | 180.0° | 179.9° |
| N2 | C6 | N3 | H9 | 179.4° | 179.8° |
| H6 | N2 | C6 | N3 | 180.0° | 179.9° |
| H6 | N2 | C6 | H8 | 0.0° | 0.0° |
| C5 | N3 | C6 | H9 | 180.0° | 179.7° |
| C5 | N3 | C6 | H8 | 179.4° | 179.8° |
| H7 | C5 | N3 | C6 | 179.1° | 179.9° |
| H7 | C5 | N3 | H9 | 0.9° | 0.1° |
| H8 | C6 | N3 | H9 | 0.5° | 0.1° |
| C7 | N4 | H10 | C2 | 180.0° | 179.9° |
| N4 | C7 | C8 | C9 | 116.7° | 120.0° |
| N4 | C7 | C8 | H11 | 119.2° | 120.1° |
| N4 | C7 | C9 | H11 | 125.3° | 120.1° |
| N4 | C7 | C8 | O2 | 33.3° | 0.0° |
| N4 | C7 | C9 | O3 | 7.7° | 64.9° |
| N4 | C7 | C9 | H12 | 113.6° | 175.0° |
| N4 | C7 | C9 | H13 | 129.1° | 55.0° |
| N4 | C7 | C8 | N5 | 147.9° | 180.0° |
| H10 | N4 | C7 | C8 | 20.9° | 24.9° |
| H10 | N4 | C7 | C9 | 96.2° | 95.0° |
| H10 | N4 | C7 | H11 | 139.3° | 144.9° |
| C8 | C7 | C9 | H11 | 124.3° | 119.9° |
| C7 | C8 | O2 | N5 | 178.8° | 180.0° |
| C8 | C7 | C9 | O3 | 118.2° | 55.0° |
| C8 | C7 | C9 | H12 | 3.2° | 65.1° |
| C8 | C7 | C9 | H13 | 120.5° | 175.0° |
| C7 | C8 | N5 | C10 | 165.1° | 180.0° |
| C7 | C8 | N5 | H15 | 14.9° | 0.0° |
| C8 | C7 | N4 | C2 | 159.1° | 155.0° |
| C9 | C7 | C8 | O2 | 150.0° | 120.0° |
| C7 | C9 | O3 | H12 | 121.4° | 120.1° |
| C7 | C9 | O3 | H13 | 121.3° | 119.9° |
| C7 | C9 | H12 | H13 | 115.7° | 119.9° |
| C7 | C9 | O3 | H14 | 180.0° | 180.0° |
| C9 | C7 | N4 | C2 | 83.7° | 85.1° |
| C9 | C7 | C8 | N5 | 31.2° | 60.0° |
| H11 | C7 | C8 | O2 | 85.9° | 120.1° |
| H11 | C7 | C9 | O3 | 117.5° | 175.0° |
| H11 | C7 | C9 | H12 | 121.1° | 54.9° |
| H11 | C7 | C9 | H13 | 3.8° | 65.1° |
| H11 | C7 | N4 | C2 | 40.7° | 35.0° |
| H11 | C7 | C8 | N5 | 92.9° | 60.0° |
| O2 | C8 | N5 | C10 | 16.1° | 0.0° |
| O2 | C8 | N5 | H15 | 163.9° | 179.9° |
| O3 | C9 | H12 | H13 | 115.7° | 120.0° |
| H12 | C9 | O3 | H14 | 58.6° | 60.0° |
| H13 | C9 | O3 | H14 | 58.7° | 60.0° |
| C10 | N5 | H15 | C8 | 180.0° | 179.9° |
| N5 | C10 | C11 | C12 | 118.9° | 120.0° |
| N5 | C10 | C11 | H16 | 118.6° | 120.0° |
| N5 | C10 | C12 | H16 | 130.1° | 120.0° |
| N5 | C10 | C11 | O4 | 35.3° | 0.0° |
| N5 | C10 | C12 | C13 | 77.5° | 65.0° |
| N5 | C10 | C12 | H17 | 44.2° | 55.0° |
| N5 | C10 | C12 | H18 | 160.9° | 175.0° |
| N5 | C10 | C11 | N6 | 146.0° | 180.0° |
| H15 | N5 | C10 | C11 | 62.1° | 25.0° |
| H15 | N5 | C10 | C12 | 50.5° | 95.1° |
| H15 | N5 | C10 | H16 | 179.9° | 145.0° |
| C11 | C10 | C12 | H16 | 122.5° | 120.0° |
| C10 | C11 | O4 | N6 | 178.8° | 180.0° |
| C11 | C10 | C12 | C13 | 175.1° | 175.0° |
| C11 | C10 | C12 | H17 | 63.2° | 65.0° |
| C11 | C10 | C12 | H18 | 53.5° | 55.0° |
| C10 | C11 | N6 | C16 | 172.7° | 180.0° |
| C10 | C11 | N6 | H26 | 7.3° | 0.1° |
| C11 | C10 | N5 | C8 | 117.9° | 155.0° |
| C12 | C10 | C11 | O4 | 83.6° | 120.0° |
| C10 | C12 | C13 | H17 | 121.7° | 120.0° |
| C10 | C12 | C13 | H18 | 121.6° | 120.0° |
| C10 | C12 | H17 | H18 | 114.7° | 120.0° |
| C10 | C12 | C13 | C14 | 167.4° | 175.0° |
| C10 | C12 | C13 | C15 | 70.9° | 65.0° |
| C10 | C12 | C13 | H19 | 48.9° | 55.0° |
| C12 | C10 | N5 | C8 | 129.5° | 85.0° |
| C12 | C10 | C11 | N6 | 95.2° | 60.0° |
| H16 | C10 | C11 | O4 | 153.9° | 120.0° |
| H16 | C10 | C12 | C13 | 52.7° | 55.0° |
| H16 | C10 | C12 | H17 | 174.3° | 175.0° |
| H16 | C10 | C12 | H18 | 69.0° | 65.0° |
| H16 | C10 | N5 | C8 | 0.1° | 35.0° |
| H16 | C10 | C11 | N6 | 27.4° | 60.1° |
| O4 | C11 | N6 | C16 | 8.6° | 0.0° |
| O4 | C11 | N6 | H26 | 171.4° | 179.9° |
| C13 | C12 | H17 | H18 | 114.7° | 120.0° |
| C12 | C13 | C14 | C15 | 121.2° | 120.0° |
| C12 | C13 | C14 | H19 | 118.6° | 120.0° |
| C12 | C13 | C15 | H19 | 119.8° | 120.1° |
| C12 | C13 | C14 | H20 | 180.0° | 60.0° |
| C12 | C13 | C14 | H21 | 60.0° | 180.0° |
| C12 | C13 | C14 | H22 | 60.0° | 60.0° |
| C12 | C13 | C15 | H23 | 180.0° | 60.0° |
| C12 | C13 | C15 | H24 | 60.0° | 60.0° |
| C12 | C13 | C15 | H25 | 60.0° | 180.0° |
| H17 | C12 | C13 | C14 | 45.7° | 55.0° |
| H17 | C12 | C13 | C15 | 167.4° | 175.0° |
| H17 | C12 | C13 | H19 | 72.8° | 65.0° |
| H18 | C12 | C13 | C14 | 70.9° | 65.0° |
| H18 | C12 | C13 | C15 | 50.8° | 55.0° |
| H18 | C12 | C13 | H19 | 170.5° | 175.0° |
| C14 | C13 | C15 | H19 | 120.2° | 120.0° |
| C13 | C14 | H20 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H22 | 120.0° | 120.0° |
| C13 | C14 | H21 | H22 | 120.0° | 120.1° |
| C14 | C13 | C15 | H23 | 60.0° | 60.0° |
| C14 | C13 | C15 | H24 | 60.0° | 180.0° |
| C14 | C13 | C15 | H25 | 180.0° | 60.0° |
| C15 | C13 | C14 | H20 | 58.8° | 60.0° |
| C15 | C13 | C14 | H21 | 178.8° | 60.0° |
| C15 | C13 | C14 | H22 | 61.2° | 180.0° |
| C13 | C15 | H23 | H24 | 120.0° | 120.0° |
| C13 | C15 | H23 | H25 | 120.0° | 120.1° |
| C13 | C15 | H24 | H25 | 120.0° | 120.0° |
| H19 | C13 | C14 | H20 | 61.4° | 180.0° |
| H19 | C13 | C14 | H21 | 58.6° | 60.0° |
| H19 | C13 | C14 | H22 | 178.6° | 60.0° |
| H19 | C13 | C15 | H23 | 60.2° | 180.0° |
| H19 | C13 | C15 | H24 | 179.8° | 60.0° |
| H19 | C13 | C15 | H25 | 59.8° | 60.0° |
| H20 | C14 | H21 | H22 | 120.0° | 119.9° |
| H23 | C15 | H24 | H25 | 119.9° | 119.9° |
| C16 | N6 | H26 | C11 | 180.0° | 179.9° |
| N6 | C16 | C17 | C18 | 120.2° | 120.0° |
| N6 | C16 | C17 | H27 | 119.7° | 120.0° |
| N6 | C16 | C18 | H27 | 116.8° | 120.0° |
| N6 | C16 | C17 | O5 | 24.9° | 0.0° |
| N6 | C16 | C18 | C19 | 64.5° | 64.9° |
| N6 | C16 | C18 | H28 | 55.7° | 55.0° |
| N6 | C16 | C18 | H29 | 175.2° | 175.1° |
| N6 | C16 | C17 | N7 | 140.5° | 180.0° |
| H26 | N6 | C16 | C17 | 68.2° | 25.0° |
| H26 | N6 | C16 | C18 | 56.3° | 94.9° |
| H26 | N6 | C16 | H27 | 172.5° | 145.1° |
| C17 | C16 | C18 | H27 | 120.2° | 120.0° |
| C16 | C17 | O5 | N7 | 165.7° | 180.0° |
| C17 | C16 | C18 | C19 | 172.4° | 175.0° |
| C17 | C16 | C18 | H28 | 67.3° | 65.0° |
| C17 | C16 | C18 | H29 | 52.2° | 55.0° |
| C16 | C17 | N7 | C25 | 173.3° | 180.0° |
| C16 | C17 | N7 | H35 | 6.6° | 0.0° |
| C17 | C16 | N6 | C11 | 111.8° | 155.0° |
| C18 | C16 | C17 | O5 | 95.3° | 120.0° |
| C16 | C18 | C19 | H28 | 120.3° | 119.9° |
| C16 | C18 | C19 | H29 | 120.2° | 120.0° |
| C16 | C18 | H28 | H29 | 119.3° | 120.0° |
| C16 | C18 | C19 | C20 | 92.2° | 90.0° |
| C16 | C18 | C19 | C21 | 85.9° | 90.3° |
| C18 | C16 | N6 | C11 | 123.7° | 85.0° |
| C18 | C16 | C17 | N7 | 99.3° | 60.0° |
| H27 | C16 | C17 | O5 | 144.6° | 120.0° |
| H27 | C16 | C18 | C19 | 52.3° | 55.0° |
| H27 | C16 | C18 | H28 | 172.5° | 175.0° |
| H27 | C16 | C18 | H29 | 68.0° | 65.0° |
| H27 | C16 | N6 | C11 | 7.5° | 35.0° |
| H27 | C16 | C17 | N7 | 20.7° | 60.0° |
| O5 | C17 | N7 | C25 | 21.1° | 0.0° |
| O5 | C17 | N7 | H35 | 159.0° | 179.9° |
| C19 | C18 | H28 | H29 | 119.3° | 120.0° |
| C18 | C19 | C20 | C21 | 178.1° | 179.7° |
| C18 | C19 | C20 | C22 | 177.7° | 180.0° |
| C18 | C19 | C20 | H30 | 2.3° | 0.0° |
| C18 | C19 | C21 | C23 | 177.9° | 180.0° |
| C18 | C19 | C21 | H31 | 2.1° | 0.0° |
| H28 | C18 | C19 | C20 | 28.0° | 30.0° |
| H28 | C18 | C19 | C21 | 153.9° | 149.8° |
| H29 | C18 | C19 | C20 | 147.5° | 150.0° |
| H29 | C18 | C19 | C21 | 34.4° | 29.7° |
| C19 | C20 | C22 | H30 | 180.0° | 180.0° |
| C20 | C19 | C21 | C23 | 0.3° | 0.3° |
| C20 | C19 | C21 | H31 | 179.8° | 179.7° |
| C19 | C20 | C22 | C24 | 0.3° | 0.1° |
| C19 | C20 | C22 | H32 | 179.7° | 180.0° |
| C21 | C19 | C20 | C22 | 0.4° | 0.3° |
| C21 | C19 | C20 | H30 | 179.6° | 179.7° |
| C19 | C21 | C23 | H31 | 180.0° | 180.0° |
| C19 | C21 | C23 | C24 | 0.0° | 0.1° |
| C19 | C21 | C23 | H33 | 180.0° | 180.0° |
| C20 | C22 | C24 | H32 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.1° | 0.2° |
| C20 | C22 | C24 | H34 | 179.9° | 180.0° |
| H30 | C20 | C22 | C24 | 179.7° | 180.0° |
| H30 | C20 | C22 | H32 | 0.3° | 0.0° |
| C21 | C23 | C24 | C22 | 0.1° | 0.2° |
| C21 | C23 | C24 | H33 | 180.0° | 179.9° |
| C21 | C23 | C24 | H34 | 179.9° | 180.0° |
| H31 | C21 | C23 | C24 | 180.0° | 180.0° |
| H31 | C21 | C23 | H33 | 0.0° | 0.1° |
| C22 | C24 | C23 | H34 | 180.0° | 179.8° |
| C22 | C24 | C23 | H33 | 180.0° | 179.7° |
| H32 | C22 | C24 | C23 | 179.9° | 179.8° |
| H32 | C22 | C24 | H34 | 0.1° | 0.0° |
| H33 | C23 | C24 | H34 | 0.1° | 0.1° |
| C25 | N7 | H35 | C17 | 180.0° | 179.9° |
| N7 | C25 | C26 | C27 | 120.0° | 120.0° |
| N7 | C25 | C26 | H36 | 123.1° | 119.9° |
| N7 | C25 | C27 | H36 | 123.5° | 119.9° |
| N7 | C25 | C26 | O6 | 116.7° | 0.1° |
| N7 | C25 | C27 | C28 | 77.1° | 65.0° |
| N7 | C25 | C27 | H37 | 44.1° | 55.1° |
| N7 | C25 | C27 | H38 | 161.8° | 175.0° |
| N7 | C25 | C26 | N10 | 54.8° | 180.0° |
| H35 | N7 | C25 | C26 | 61.2° | 25.1° |
| H35 | N7 | C25 | C27 | 53.2° | 95.0° |
| H35 | N7 | C25 | H36 | 176.2° | 145.0° |
| C26 | C25 | C27 | H36 | 116.9° | 120.1° |
| C25 | C26 | O6 | N10 | 172.2° | 180.0° |
| C26 | C25 | C27 | C28 | 163.4° | 175.0° |
| C26 | C25 | C27 | H37 | 75.5° | 64.9° |
| C26 | C25 | C27 | H38 | 42.2° | 55.0° |
| C25 | C26 | N10 | C31 | 176.4° | 180.0° |
| C25 | C26 | N10 | H43 | 3.6° | 0.0° |
| C26 | C25 | N7 | C17 | 118.8° | 155.0° |
| C27 | C25 | C26 | O6 | 3.3° | 120.0° |
| C25 | C27 | C28 | H37 | 121.2° | 120.1° |
| C25 | C27 | C28 | H38 | 121.2° | 120.0° |
| C25 | C27 | H37 | H38 | 116.3° | 119.9° |
| C25 | C27 | C28 | N8 | 126.5° | 95.0° |
| C25 | C27 | C28 | C29 | 55.7° | 85.3° |
| C27 | C25 | N7 | C17 | 126.8° | 85.0° |
| C27 | C25 | C26 | N10 | 174.9° | 60.0° |
| H36 | C25 | C26 | O6 | 120.2° | 120.0° |
| H36 | C25 | C27 | C28 | 46.5° | 54.9° |
| H36 | C25 | C27 | H37 | 167.6° | 175.0° |
| H36 | C25 | C27 | H38 | 74.7° | 65.1° |
| H36 | C25 | N7 | C17 | 3.8° | 35.0° |
| H36 | C25 | C26 | N10 | 68.3° | 60.1° |
| O6 | C26 | N10 | C31 | 4.6° | 0.0° |
| O6 | C26 | N10 | H43 | 175.4° | 180.0° |
| C28 | C27 | H37 | H38 | 116.2° | 120.0° |
| C27 | C28 | N8 | C29 | 178.3° | 179.8° |
| C27 | C28 | N8 | C30 | 177.0° | 180.0° |
| C27 | C28 | N8 | H39 | 3.0° | 0.0° |
| C27 | C28 | C29 | N9 | 176.6° | 180.0° |
| C27 | C28 | C29 | H40 | 3.4° | 0.1° |
| H37 | C27 | C28 | N8 | 112.3° | 25.0° |
| H37 | C27 | C28 | C29 | 65.5° | 154.7° |
| H38 | C27 | C28 | N8 | 5.3° | 145.0° |
| H38 | C27 | C28 | C29 | 176.9° | 34.7° |
| C28 | N8 | C30 | H39 | 180.0° | 180.0° |
| N8 | C28 | C29 | N9 | 1.4° | 0.3° |
| N8 | C28 | C29 | H40 | 178.6° | 179.7° |
| C28 | N8 | C30 | N9 | 0.6° | 0.1° |
| C28 | N8 | C30 | H41 | 179.4° | 180.0° |
| C29 | C28 | N8 | C30 | 1.3° | 0.2° |
| C29 | C28 | N8 | H39 | 178.7° | 179.8° |
| C28 | C29 | N9 | H40 | 180.0° | 180.0° |
| C28 | C29 | N9 | C30 | 1.1° | 0.2° |
| C28 | C29 | N9 | H42 | 178.9° | 179.9° |
| N8 | C30 | N9 | C29 | 0.3° | 0.0° |
| N8 | C30 | N9 | H41 | 180.0° | 179.9° |
| N8 | C30 | N9 | H42 | 179.7° | 179.8° |
| H39 | N8 | C30 | N9 | 179.4° | 179.9° |
| H39 | N8 | C30 | H41 | 0.6° | 0.0° |
| C29 | N9 | C30 | H42 | 180.0° | 179.7° |
| C29 | N9 | C30 | H41 | 179.7° | 179.8° |
| H40 | C29 | N9 | C30 | 178.9° | 179.8° |
| H40 | C29 | N9 | H42 | 1.1° | 0.0° |
| H41 | C30 | N9 | H42 | 0.3° | 0.1° |
| C31 | N10 | H43 | C26 | 180.0° | 180.0° |
| N10 | C31 | C32 | C33 | 120.9° | 120.0° |
| N10 | C31 | C32 | H44 | 120.3° | 120.0° |
| N10 | C31 | C33 | H44 | 119.7° | 119.9° |
| N10 | C31 | C32 | H45 | 178.4° | 175.0° |
| N10 | C31 | C32 | H46 | 59.1° | 65.0° |
| N10 | C31 | C32 | N11 | 61.3° | 55.0° |
| N10 | C31 | C33 | C34 | 58.2° | 65.0° |
| N10 | C31 | C33 | H47 | 62.9° | 55.0° |
| N10 | C31 | C33 | H48 | 179.4° | 175.0° |
| H43 | N10 | C31 | C32 | 89.6° | 25.0° |
| H43 | N10 | C31 | C33 | 31.5° | 95.0° |
| H43 | N10 | C31 | H44 | 150.8° | 145.0° |
| C32 | C31 | C33 | H44 | 118.5° | 120.1° |
| C31 | C32 | H45 | H46 | 118.9° | 120.0° |
| C31 | C32 | H45 | N11 | 122.1° | 120.0° |
| C31 | C32 | H46 | N11 | 122.1° | 120.0° |
| C32 | C31 | C33 | C34 | 179.9° | 175.1° |
| C32 | C31 | C33 | H47 | 59.0° | 65.0° |
| C32 | C31 | C33 | H48 | 58.8° | 55.0° |
| C31 | C32 | N11 | C40 | 134.1° | 173.0° |
| C31 | C32 | N11 | H54 | 105.2° | 63.1° |
| C32 | C31 | N10 | C26 | 90.5° | 155.0° |
| C33 | C31 | C32 | H45 | 57.4° | 65.0° |
| C33 | C31 | C32 | H46 | 61.9° | 55.0° |
| C33 | C31 | C32 | N11 | 177.8° | 175.0° |
| C31 | C33 | C34 | H47 | 121.1° | 120.0° |
| C31 | C33 | C34 | H48 | 121.1° | 120.0° |
| C31 | C33 | H47 | H48 | 116.5° | 120.0° |
| C31 | C33 | C34 | C35 | 148.5° | 90.0° |
| C31 | C33 | C34 | C36 | 32.9° | 90.3° |
| C33 | C31 | N10 | C26 | 148.5° | 85.0° |
| H44 | C31 | C32 | H45 | 61.3° | 55.0° |
| H44 | C31 | C32 | H46 | 179.4° | 175.0° |
| H44 | C31 | C32 | N11 | 59.0° | 65.0° |
| H44 | C31 | C33 | C34 | 61.5° | 55.0° |
| H44 | C31 | C33 | H47 | 177.4° | 175.0° |
| H44 | C31 | C33 | H48 | 59.7° | 65.1° |
| H44 | C31 | N10 | C26 | 29.2° | 34.9° |
| H45 | C32 | H46 | N11 | 118.9° | 120.1° |
| H45 | C32 | N11 | C40 | 13.7° | 53.1° |
| H45 | C32 | N11 | H54 | 134.4° | 177.0° |
| H46 | C32 | N11 | C40 | 105.6° | 67.0° |
| H46 | C32 | N11 | H54 | 15.1° | 56.9° |
| C32 | N11 | C40 | H54 | 120.7° | 123.9° |
| C32 | N11 | C40 | C41 | 90.1° | 154.4° |
| C32 | N11 | C40 | C42 | 149.7° | 85.6° |
| C32 | N11 | C40 | H55 | 29.1° | 34.5° |
| C34 | C33 | H47 | H48 | 116.6° | 120.0° |
| C33 | C34 | C35 | C36 | 178.6° | 179.7° |
| C33 | C34 | C35 | C37 | 178.4° | 180.0° |
| C33 | C34 | C35 | H49 | 1.6° | 0.0° |
| C33 | C34 | C36 | C38 | 178.3° | 180.0° |
| C33 | C34 | C36 | H50 | 1.7° | 0.0° |
| H47 | C33 | C34 | C35 | 27.4° | 30.0° |
| H47 | C33 | C34 | C36 | 154.0° | 149.7° |
| H48 | C33 | C34 | C35 | 90.4° | 150.0° |
| H48 | C33 | C34 | C36 | 88.2° | 29.7° |
| C34 | C35 | C37 | H49 | 180.0° | 180.0° |
| C35 | C34 | C36 | C38 | 0.2° | 0.3° |
| C35 | C34 | C36 | H50 | 179.8° | 179.7° |
| C34 | C35 | C37 | C39 | 0.0° | 0.0° |
| C34 | C35 | C37 | H51 | 180.0° | 180.0° |
| C36 | C34 | C35 | C37 | 0.2° | 0.3° |
| C36 | C34 | C35 | H49 | 179.8° | 179.7° |
| C34 | C36 | C38 | H50 | 180.0° | 180.0° |
| C34 | C36 | C38 | C39 | 0.1° | 0.0° |
| C34 | C36 | C38 | H52 | 179.9° | 180.0° |
| C35 | C37 | C39 | H51 | 180.0° | 180.0° |
| C35 | C37 | C39 | C38 | 0.2° | 0.2° |
| C35 | C37 | C39 | H53 | 179.8° | 179.9° |
| H49 | C35 | C37 | C39 | 180.0° | 180.0° |
| H49 | C35 | C37 | H51 | 0.0° | 0.0° |
| C36 | C38 | C39 | C37 | 0.1° | 0.2° |
| C36 | C38 | C39 | H52 | 180.0° | 180.0° |
| C36 | C38 | C39 | H53 | 179.8° | 179.9° |
| H50 | C36 | C38 | C39 | 179.9° | 179.9° |
| H50 | C36 | C38 | H52 | 0.1° | 0.0° |
| C37 | C39 | C38 | H53 | 180.0° | 179.8° |
| C37 | C39 | C38 | H52 | 179.9° | 179.7° |
| H51 | C37 | C39 | C38 | 179.8° | 179.7° |
| H51 | C37 | C39 | H53 | 0.2° | 0.1° |
| H52 | C38 | C39 | H53 | 0.2° | 0.1° |
| N11 | C40 | C41 | C42 | 121.4° | 120.1° |
| N11 | C40 | C41 | H55 | 119.9° | 119.9° |
| N11 | C40 | C42 | H55 | 121.4° | 120.0° |
| N11 | C40 | C41 | O7 | 17.2° | 0.1° |
| N11 | C40 | C42 | C43 | 65.6° | 57.8° |
| N11 | C40 | C42 | H56 | 173.5° | 177.8° |
| N11 | C40 | C42 | H57 | 55.2° | 62.2° |
| N11 | C40 | C41 | N12 | 161.7° | 180.0° |
| H54 | N11 | C40 | C41 | 149.2° | 81.7° |
| H54 | N11 | C40 | C42 | 28.9° | 38.4° |
| H54 | N11 | C40 | H55 | 91.6° | 158.4° |
| C41 | C40 | C42 | H55 | 118.9° | 120.0° |
| C40 | C41 | O7 | N12 | 178.8° | 179.9° |
| C41 | C40 | C42 | C43 | 54.1° | 62.3° |
| C41 | C40 | C42 | H56 | 66.8° | 57.8° |
| C41 | C40 | C42 | H57 | 174.9° | 177.7° |
| C40 | C41 | N12 | C49 | 172.9° | 179.9° |
| C40 | C41 | N12 | H63 | 7.1° | 0.0° |
| C42 | C40 | C41 | O7 | 104.1° | 120.0° |
| C40 | C42 | C43 | H56 | 120.9° | 120.0° |
| C40 | C42 | C43 | H57 | 120.9° | 120.0° |
| C40 | C42 | H56 | H57 | 117.3° | 120.0° |
| C40 | C42 | C43 | C44 | 103.4° | 83.8° |
| C40 | C42 | C43 | C45 | 72.7° | 96.5° |
| C42 | C40 | C41 | N12 | 77.0° | 60.0° |
| H55 | C40 | C41 | O7 | 137.1° | 120.0° |
| H55 | C40 | C42 | C43 | 173.0° | 177.8° |
| H55 | C40 | C42 | H56 | 52.1° | 62.2° |
| H55 | C40 | C42 | H57 | 66.2° | 57.8° |
| H55 | C40 | C41 | N12 | 41.8° | 60.1° |
| O7 | C41 | N12 | C49 | 8.3° | 0.0° |
| O7 | C41 | N12 | H63 | 171.7° | 180.0° |
| C43 | C42 | H56 | H57 | 117.3° | 120.0° |
| C42 | C43 | C44 | C45 | 176.1° | 179.7° |
| C42 | C43 | C44 | C46 | 175.2° | 180.0° |
| C42 | C43 | C44 | H58 | 4.9° | 0.0° |
| C42 | C43 | C45 | C47 | 175.4° | 180.0° |
| C42 | C43 | C45 | H59 | 4.6° | 0.0° |
| H56 | C42 | C43 | C44 | 17.4° | 36.3° |
| H56 | C42 | C43 | C45 | 166.5° | 143.4° |
| H57 | C42 | C43 | C44 | 135.7° | 156.2° |
| H57 | C42 | C43 | C45 | 48.2° | 23.5° |
| C43 | C44 | C46 | H58 | 180.0° | 180.0° |
| C44 | C43 | C45 | C47 | 0.7° | 0.3° |
| C44 | C43 | C45 | H59 | 179.3° | 179.7° |
| C43 | C44 | C46 | C48 | 0.5° | 0.0° |
| C43 | C44 | C46 | H60 | 179.5° | 180.0° |
| C45 | C43 | C44 | C46 | 0.9° | 0.3° |
| C45 | C43 | C44 | H58 | 179.1° | 179.7° |
| C43 | C45 | C47 | H59 | 180.0° | 180.0° |
| C43 | C45 | C47 | C48 | 0.0° | 0.0° |
| C43 | C45 | C47 | H61 | 180.0° | 180.0° |
| C44 | C46 | C48 | H60 | 180.0° | 180.0° |
| C44 | C46 | C48 | C47 | 0.1° | 0.3° |
| C44 | C46 | C48 | H62 | 179.9° | 180.0° |
| H58 | C44 | C46 | C48 | 179.5° | 180.0° |
| H58 | C44 | C46 | H60 | 0.5° | 0.0° |
| C45 | C47 | C48 | C46 | 0.4° | 0.3° |
| C45 | C47 | C48 | H61 | 180.0° | 180.0° |
| C45 | C47 | C48 | H62 | 179.6° | 180.0° |
| H59 | C45 | C47 | C48 | 180.0° | 180.0° |
| H59 | C45 | C47 | H61 | 0.0° | 0.0° |
| C46 | C48 | C47 | H62 | 180.0° | 179.7° |
| C46 | C48 | C47 | H61 | 179.6° | 179.7° |
| H60 | C46 | C48 | C47 | 179.9° | 179.8° |
| H60 | C46 | C48 | H62 | 0.1° | 0.0° |
| H61 | C47 | C48 | H62 | 0.4° | 0.0° |
| C49 | N12 | H63 | C41 | 180.0° | 179.9° |
| N12 | C49 | C50 | C51 | 118.5° | 120.0° |
| N12 | C49 | C50 | H64 | 118.2° | 120.0° |
| N12 | C49 | C51 | H64 | 123.6° | 120.0° |
| N12 | C49 | C50 | O8 | 39.6° | 35.1° |
| N12 | C49 | C51 | O9 | 174.2° | 54.4° |
| N12 | C49 | C51 | C52 | 65.4° | 174.3° |
| N12 | C49 | C51 | H65 | 55.8° | 65.6° |
| N12 | C49 | C50 | N13 | 134.3° | 144.9° |
| H63 | N12 | C49 | C50 | 73.2° | 25.0° |
| H63 | N12 | C49 | C51 | 46.7° | 95.0° |
| H63 | N12 | C49 | H64 | 169.4° | 145.0° |
| C50 | C49 | C51 | H64 | 123.7° | 120.0° |
| C49 | C50 | O8 | N13 | 174.0° | 180.0° |
| C50 | C49 | C51 | O9 | 73.1° | 174.4° |
| C50 | C49 | C51 | C52 | 47.4° | 65.6° |
| C50 | C49 | C51 | H65 | 168.5° | 54.4° |
| C49 | C50 | N13 | C53 | 173.7° | 175.2° |
| C49 | C50 | N13 | C57 | 5.1° | 4.5° |
| C50 | C49 | N12 | C41 | 106.8° | 155.0° |
| C51 | C49 | C50 | O8 | 78.9° | 84.9° |
| C49 | C51 | O9 | C52 | 124.3° | 120.0° |
| C49 | C51 | O9 | H65 | 117.0° | 120.1° |
| C49 | C51 | C52 | H65 | 120.8° | 120.0° |
| C49 | C51 | O9 | H66 | 180.0° | 60.0° |
| C49 | C51 | C52 | H67 | 180.0° | 64.2° |
| C49 | C51 | C52 | H68 | 60.0° | 175.7° |
| C49 | C51 | C52 | H69 | 60.0° | 55.7° |
| C51 | C49 | N12 | C41 | 133.3° | 85.0° |
| C51 | C49 | C50 | N13 | 107.2° | 95.1° |
| H64 | C49 | C50 | O8 | 157.8° | 155.1° |
| H64 | C49 | C51 | O9 | 50.5° | 65.6° |
| H64 | C49 | C51 | C52 | 171.0° | 54.4° |
| H64 | C49 | C51 | H65 | 67.8° | 174.4° |
| H64 | C49 | N12 | C41 | 10.6° | 35.0° |
| H64 | C49 | C50 | N13 | 16.2° | 24.9° |
| O8 | C50 | N13 | C53 | 12.3° | 4.8° |
| O8 | C50 | N13 | C57 | 168.9° | 175.4° |
| O9 | C51 | C52 | H65 | 119.5° | 120.0° |
| O9 | C51 | C52 | H67 | 60.3° | 55.8° |
| O9 | C51 | C52 | H68 | 179.7° | 64.3° |
| O9 | C51 | C52 | H69 | 59.7° | 175.7° |
| C52 | C51 | O9 | H66 | 55.7° | 180.0° |
| C51 | C52 | H67 | H68 | 120.0° | 120.0° |
| C51 | C52 | H67 | H69 | 120.0° | 120.0° |
| C51 | C52 | H68 | H69 | 120.0° | 120.0° |
| H65 | C51 | O9 | H66 | 63.0° | 60.1° |
| H65 | C51 | C52 | H67 | 59.2° | 175.7° |
| H65 | C51 | C52 | H68 | 60.8° | 55.7° |
| H65 | C51 | C52 | H69 | 179.2° | 64.3° |
| H67 | C52 | H68 | H69 | 119.9° | 120.0° |
| C53 | N13 | C57 | C50 | 178.9° | 179.8° |
| N13 | C53 | C54 | C55 | 116.4° | 117.8° |
| N13 | C53 | C54 | H70 | 121.2° | 121.0° |
| N13 | C53 | C55 | H70 | 117.8° | 119.5° |
| N13 | C53 | C54 | O10 | 119.6° | 0.1° |
| N13 | C53 | C54 | O11 | 58.7° | 180.0° |
| N13 | C53 | C55 | C56 | 10.6° | 22.2° |
| N13 | C53 | C55 | H71 | 108.7° | 96.2° |
| N13 | C53 | C55 | H72 | 129.9° | 140.6° |
| C53 | N13 | C57 | C56 | 35.7° | 23.8° |
| C53 | N13 | C57 | H75 | 154.3° | 142.7° |
| C53 | N13 | C57 | H76 | 82.8° | 94.9° |
| C57 | N13 | C53 | C54 | 106.2° | 118.6° |
| C57 | N13 | C53 | C55 | 16.0° | 0.8° |
| C57 | N13 | C53 | H70 | 133.2° | 120.4° |
| N13 | C57 | C56 | C55 | 40.2° | 36.7° |
| N13 | C57 | C56 | H75 | 118.6° | 118.9° |
| N13 | C57 | C56 | H76 | 118.5° | 118.8° |
| N13 | C57 | C56 | H73 | 159.1° | 154.9° |
| N13 | C57 | C56 | H74 | 78.7° | 81.3° |
| N13 | C57 | H75 | H76 | 124.1° | 122.3° |
| C54 | C53 | C55 | H70 | 122.2° | 121.0° |
| C53 | C54 | O10 | O11 | 178.3° | 179.9° |
| C54 | C53 | C55 | C56 | 130.6° | 141.6° |
| C54 | C53 | C55 | H71 | 11.3° | 23.2° |
| C54 | C53 | C55 | H72 | 110.1° | 100.0° |
| C53 | C54 | O11 | H77 | 178.2° | 180.0° |
| C54 | C53 | N13 | C50 | 72.7° | 61.6° |
| C55 | C53 | C54 | O10 | 124.0° | 117.8° |
| C55 | C53 | C54 | O11 | 57.7° | 62.1° |
| C53 | C55 | C56 | H71 | 119.3° | 118.4° |
| C53 | C55 | C56 | H72 | 119.3° | 118.4° |
| C53 | C55 | H71 | H72 | 122.0° | 123.3° |
| C53 | C55 | C56 | C57 | 31.8° | 35.3° |
| C53 | C55 | C56 | H73 | 150.7° | 153.6° |
| C53 | C55 | C56 | H74 | 87.1° | 82.6° |
| C55 | C53 | N13 | C50 | 165.1° | 178.9° |
| H70 | C53 | C54 | O10 | 1.7° | 121.1° |
| H70 | C53 | C54 | O11 | 180.0° | 59.0° |
| H70 | C53 | C55 | C56 | 107.2° | 97.3° |
| H70 | C53 | C55 | H71 | 133.5° | 144.3° |
| H70 | C53 | C55 | H72 | 12.1° | 21.0° |
| H70 | C53 | N13 | C50 | 47.9° | 59.3° |
| O10 | C54 | O11 | H77 | 0.0° | 0.1° |
| C56 | C55 | H71 | H72 | 122.0° | 123.2° |
| C55 | C56 | C57 | H73 | 118.9° | 118.2° |
| C55 | C56 | C57 | H74 | 118.9° | 118.0° |
| C55 | C56 | H73 | H74 | 123.1° | 123.9° |
| C55 | C56 | C57 | H75 | 158.8° | 155.6° |
| C55 | C56 | C57 | H76 | 78.3° | 82.1° |
| H71 | C55 | C56 | C57 | 87.5° | 83.1° |
| H71 | C55 | C56 | H73 | 31.4° | 35.2° |
| H71 | C55 | C56 | H74 | 153.6° | 159.0° |
| H72 | C55 | C56 | C57 | 151.1° | 153.7° |
| H72 | C55 | C56 | H73 | 90.0° | 88.0° |
| H72 | C55 | C56 | H74 | 32.2° | 35.8° |
| C57 | C56 | H73 | H74 | 123.2° | 123.7° |
| C56 | C57 | H75 | H76 | 124.1° | 122.1° |
| C56 | C57 | N13 | C50 | 145.4° | 156.0° |
| H73 | C56 | C57 | H75 | 82.3° | 86.1° |
| H73 | C56 | C57 | H76 | 40.6° | 36.1° |
| H74 | C56 | C57 | H75 | 39.9° | 37.6° |
| H74 | C56 | C57 | H76 | 162.8° | 159.9° |
| H75 | C57 | N13 | C50 | 26.8° | 37.0° |
| H76 | C57 | N13 | C50 | 96.1° | 85.3° |
