PRD_000855
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| N1 | H2 | sing | 1.01Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C1 | C3 | sing | 1.53Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | N2 | sing | 1.34Å | 0.00Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 0.00Å | Aromatic |
| N2 | C6 | doub | 1.30Å | 0.00Å | Aromatic |
| N2 | H6 | sing | 0.97Å | 0.00Å | |
| C5 | N3 | sing | 1.37Å | 0.00Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 0.00Å | |
| C6 | N3 | sing | 1.35Å | 0.00Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 0.00Å | |
| N3 | H9 | sing | 0.97Å | 0.00Å | |
| N4 | C7 | sing | 1.47Å | 1.46Å | |
| N4 | C11 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.54Å | 1.52Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | N6 | sing | 1.34Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| N6 | C17 | doub | 1.30Å | 1.30Å | Aromatic |
| N6 | H21 | sing | 0.97Å | 1.00Å | |
| C16 | N7 | sing | 1.37Å | 1.30Å | Aromatic |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N8 | C18 | sing | 1.47Å | 1.46Å | |
| N8 | H25 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.24Å | |
| C20 | C21 | sing | 1.53Å | 1.59Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| N9 | C24 | sing | 1.46Å | 1.47Å | |
| N9 | H36 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C26 | sing | 1.53Å | 1.56Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | O5 | doub | 1.21Å | 1.25Å | |
| C26 | O6 | sing | 1.43Å | 1.43Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| O6 | H40 | sing | 0.97Å | 0.95Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.53Å | 1.55Å | |
| C38 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C39 | sing | 1.81Å | 1.76Å | |
| C36 | C40 | sing | 1.51Å | 1.56Å | |
| C36 | N11 | sing | 1.47Å | 1.47Å | |
| C40 | O7 | doub | 1.21Å | 1.24Å | |
| N11 | C35 | sing | 1.47Å | 1.44Å | |
| C35 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | N10 | sing | 1.47Å | 1.46Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | H41 | sing | 0.97Å | 1.00Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C32 | H47 | sing | 1.08Å | 1.08Å | |
| C33 | H48 | sing | 1.08Å | 1.08Å | |
| C34 | H49 | sing | 1.08Å | 1.08Å | |
| C35 | H50 | sing | 1.09Å | 1.10Å | |
| C35 | H51 | sing | 1.09Å | 1.10Å | |
| N11 | H52 | sing | 1.01Å | 1.00Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C37 | H54 | sing | 1.09Å | 1.10Å | |
| C37 | H55 | sing | 1.09Å | 1.10Å | |
| C38 | H56 | sing | 1.09Å | 1.10Å | |
| C38 | H57 | sing | 1.09Å | 1.10Å | |
| C39 | H58 | sing | 1.09Å | 1.10Å | |
| C39 | H59 | sing | 1.09Å | 1.10Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| N12 | C41 | sing | 1.46Å | 1.46Å | |
| N12 | H61 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.53Å | |
| C41 | C43 | sing | 1.53Å | 1.52Å | |
| C41 | H62 | sing | 1.09Å | 1.10Å | |
| C42 | O8 | doub | 1.21Å | 1.24Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| N13 | C44 | sing | 1.46Å | 1.46Å | |
| N13 | H66 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.55Å | |
| C44 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | O9 | doub | 1.21Å | 1.24Å | |
| C45 | O10 | sing | 1.34Å | 1.24Å | |
| C46 | C47 | sing | 1.51Å | 1.53Å | |
| C46 | H68 | sing | 1.09Å | 1.10Å | |
| C46 | H69 | sing | 1.09Å | 1.10Å | |
| C47 | N14 | sing | 1.34Å | 1.33Å | Aromatic |
| C47 | C48 | doub | 1.35Å | 1.39Å | Aromatic |
| N14 | C49 | doub | 1.31Å | 1.31Å | Aromatic |
| N14 | H70 | sing | 0.97Å | 1.00Å | |
| C48 | N15 | sing | 1.37Å | 1.31Å | Aromatic |
| C48 | H71 | sing | 1.08Å | 1.08Å | |
| C49 | N15 | sing | 1.35Å | 1.33Å | Aromatic |
| C49 | H72 | sing | 1.08Å | 1.08Å | |
| N15 | H73 | sing | 0.97Å | 1.00Å | |
| O10 | H74 | sing | 0.97Å | 0.95Å | |
| C2 | N4 | sing | 1.35Å | 34.79Å | |
| C8 | N5 | sing | 1.35Å | 1.35Å | |
| C13 | N8 | sing | 1.35Å | 1.33Å | |
| C19 | N9 | sing | 1.35Å | 1.34Å | |
| C25 | N10 | sing | 1.35Å | 1.34Å | |
| C40 | N12 | sing | 1.35Å | 1.33Å | |
| C42 | N13 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 90.0° | 111.0° |
| C1 | N1 | H2 | 90.0° | 111.0° |
| N1 | C1 | C2 | 90.0° | 109.4° |
| N1 | C1 | C3 | 90.0° | 109.5° |
| N1 | C1 | H3 | 90.0° | 109.5° |
| H1 | N1 | H2 | 90.0° | 111.1° |
| C2 | C1 | C3 | 90.0° | 109.5° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 120.0° |
| C1 | C2 | N4 | 90.0° | 120.0° |
| C3 | C1 | H3 | 90.0° | 109.5° |
| C1 | C3 | C4 | 90.0° | 109.5° |
| C1 | C3 | H4 | 90.0° | 109.5° |
| C1 | C3 | H5 | 90.0° | 109.5° |
| O1 | C2 | N4 | 90.0° | 120.0° |
| C4 | C3 | H4 | 90.0° | 109.4° |
| C4 | C3 | H5 | 90.0° | 109.4° |
| C3 | C4 | N2 | 90.0° | 126.0° |
| C3 | C4 | C5 | 90.0° | 126.0° |
| H4 | C3 | H5 | 90.0° | 109.5° |
| N2 | C4 | C5 | 90.0° | 108.0° |
| C4 | N2 | C6 | 90.0° | 109.3° |
| C4 | N2 | H6 | 90.0° | 125.3° |
| C4 | C5 | N3 | 90.0° | 106.8° |
| C4 | C5 | H7 | 90.0° | 126.6° |
| C6 | N2 | H6 | 90.0° | 125.4° |
| N2 | C6 | N3 | 90.0° | 108.7° |
| N2 | C6 | H8 | 90.0° | 125.7° |
| N3 | C5 | H7 | 90.0° | 126.6° |
| C5 | N3 | C6 | 90.0° | 107.2° |
| C5 | N3 | H9 | 90.0° | 126.4° |
| N3 | C6 | H8 | 90.0° | 125.7° |
| C6 | N3 | H9 | 90.0° | 126.4° |
| C7 | N4 | C11 | 107.8° | 108.7° |
| N4 | C7 | C8 | 106.2° | 109.8° |
| N4 | C7 | C9 | 105.6° | 107.3° |
| N4 | C7 | H10 | 111.0° | 109.9° |
| C7 | N4 | C2 | 98.2° | 125.6° |
| N4 | C11 | C10 | 106.5° | 104.7° |
| N4 | C11 | H15 | 110.2° | 110.3° |
| N4 | C11 | H16 | 110.2° | 110.4° |
| C11 | N4 | C2 | 104.4° | 125.7° |
| C8 | C7 | C9 | 114.3° | 109.9° |
| C8 | C7 | H10 | 109.8° | 109.9° |
| C7 | C8 | O2 | 116.9° | 120.0° |
| C7 | C8 | N5 | 119.9° | 119.9° |
| C9 | C7 | H10 | 110.0° | 110.0° |
| C7 | C9 | C10 | 100.9° | 103.0° |
| C7 | C9 | H11 | 111.6° | 110.8° |
| C7 | C9 | H12 | 111.6° | 110.7° |
| O2 | C8 | N5 | 123.2° | 120.0° |
| C10 | C9 | H11 | 111.6° | 110.7° |
| C10 | C9 | H12 | 111.6° | 110.7° |
| C9 | C10 | C11 | 101.5° | 101.5° |
| C9 | C10 | H13 | 111.4° | 111.1° |
| C9 | C10 | H14 | 111.4° | 111.1° |
| H11 | C9 | H12 | 109.4° | 110.8° |
| C11 | C10 | H13 | 111.4° | 111.1° |
| C11 | C10 | H14 | 111.4° | 110.9° |
| C10 | C11 | H15 | 110.2° | 110.5° |
| C10 | C11 | H16 | 110.2° | 110.4° |
| H13 | C10 | H14 | 109.5° | 110.9° |
| H15 | C11 | H16 | 109.5° | 110.4° |
| C12 | N5 | H17 | 116.9° | 120.0° |
| N5 | C12 | C13 | 106.5° | 109.4° |
| N5 | C12 | C14 | 112.1° | 109.5° |
| N5 | C12 | H18 | 111.1° | 109.5° |
| C12 | N5 | C8 | 126.2° | 120.0° |
| H17 | N5 | C8 | 116.9° | 120.0° |
| C13 | C12 | C14 | 106.1° | 109.5° |
| C13 | C12 | H18 | 110.5° | 109.4° |
| C12 | C13 | O3 | 116.3° | 120.0° |
| C12 | C13 | N8 | 123.1° | 120.0° |
| C14 | C12 | H18 | 110.4° | 109.5° |
| C12 | C14 | C15 | 112.4° | 109.5° |
| C12 | C14 | H19 | 108.7° | 109.4° |
| C12 | C14 | H20 | 108.7° | 109.5° |
| O3 | C13 | N8 | 120.6° | 120.0° |
| C15 | C14 | H19 | 108.7° | 109.4° |
| C15 | C14 | H20 | 108.7° | 109.5° |
| C14 | C15 | N6 | 125.3° | 126.0° |
| C14 | C15 | C16 | 125.0° | 126.0° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| N6 | C15 | C16 | 109.7° | 108.1° |
| C15 | N6 | C17 | 105.6° | 109.2° |
| C15 | N6 | H21 | 127.2° | 125.4° |
| C15 | C16 | N7 | 104.6° | 106.8° |
| C15 | C16 | H22 | 127.7° | 126.6° |
| C17 | N6 | H21 | 127.2° | 125.4° |
| N6 | C17 | N7 | 110.4° | 108.7° |
| N6 | C17 | H23 | 124.8° | 125.7° |
| N7 | C16 | H22 | 127.7° | 126.6° |
| C16 | N7 | C17 | 109.7° | 107.2° |
| C16 | N7 | H24 | 125.1° | 126.4° |
| N7 | C17 | H23 | 124.8° | 125.6° |
| C17 | N7 | H24 | 125.2° | 126.4° |
| C18 | N8 | H25 | 120.2° | 120.0° |
| N8 | C18 | C19 | 112.2° | 109.4° |
| N8 | C18 | C20 | 104.6° | 109.5° |
| N8 | C18 | H26 | 108.7° | 109.4° |
| C18 | N8 | C13 | 119.6° | 120.0° |
| H25 | N8 | C13 | 120.2° | 120.0° |
| C19 | C18 | C20 | 116.1° | 109.5° |
| C19 | C18 | H26 | 107.7° | 109.5° |
| C18 | C19 | O4 | 121.6° | 120.0° |
| C18 | C19 | N9 | 117.8° | 120.0° |
| C20 | C18 | H26 | 107.3° | 109.5° |
| C18 | C20 | C21 | 117.2° | 109.5° |
| C18 | C20 | H27 | 107.5° | 109.5° |
| C18 | C20 | H28 | 107.5° | 109.4° |
| O4 | C19 | N9 | 120.2° | 120.0° |
| C21 | C20 | H27 | 107.5° | 109.5° |
| C21 | C20 | H28 | 107.5° | 109.5° |
| C20 | C21 | C22 | 112.2° | 109.4° |
| C20 | C21 | C23 | 111.4° | 109.5° |
| C20 | C21 | H29 | 109.8° | 109.5° |
| H27 | C20 | H28 | 109.5° | 109.5° |
| C22 | C21 | C23 | 101.8° | 109.5° |
| C22 | C21 | H29 | 110.7° | 109.4° |
| C21 | C22 | H30 | 109.5° | 109.4° |
| C21 | C22 | H31 | 109.5° | 109.5° |
| C21 | C22 | H32 | 109.5° | 109.5° |
| C23 | C21 | H29 | 110.7° | 109.5° |
| C21 | C23 | H33 | 109.5° | 109.4° |
| C21 | C23 | H34 | 109.5° | 109.4° |
| C21 | C23 | H35 | 109.5° | 109.4° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| H30 | C22 | H32 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H33 | C23 | H34 | 109.5° | 109.5° |
| H33 | C23 | H35 | 109.5° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.6° |
| C24 | N9 | H36 | 117.6° | 120.0° |
| N9 | C24 | C25 | 110.5° | 109.5° |
| N9 | C24 | C26 | 111.2° | 109.5° |
| N9 | C24 | H37 | 109.5° | 109.4° |
| C24 | N9 | C19 | 124.8° | 120.0° |
| H36 | N9 | C19 | 117.6° | 120.0° |
| C25 | C24 | C26 | 108.7° | 109.5° |
| C25 | C24 | H37 | 108.6° | 109.5° |
| C24 | C25 | O5 | 123.1° | 120.0° |
| C24 | C25 | N10 | 115.8° | 120.0° |
| C26 | C24 | H37 | 108.3° | 109.5° |
| C24 | C26 | O6 | 116.4° | 109.5° |
| C24 | C26 | H38 | 107.7° | 109.5° |
| C24 | C26 | H39 | 107.7° | 109.5° |
| O5 | C25 | N10 | 121.1° | 120.0° |
| O6 | C26 | H38 | 107.7° | 109.4° |
| O6 | C26 | H39 | 107.7° | 109.4° |
| C26 | O6 | H40 | 109.5° | 114.0° |
| H38 | C26 | H39 | 109.5° | 109.5° |
| C38 | C37 | C36 | 118.9° | 109.5° |
| C37 | C38 | S1 | 115.4° | 109.5° |
| C38 | C37 | H54 | 107.1° | 109.5° |
| C38 | C37 | H55 | 107.0° | 109.5° |
| C37 | C38 | H56 | 108.0° | 109.5° |
| C37 | C38 | H57 | 108.0° | 109.5° |
| C37 | C36 | C40 | 110.1° | 109.5° |
| C37 | C36 | N11 | 108.8° | 109.5° |
| C37 | C36 | H53 | 107.9° | 109.5° |
| C36 | C37 | H54 | 107.1° | 109.4° |
| C36 | C37 | H55 | 107.1° | 109.5° |
| C38 | S1 | C39 | 98.9° | 103.0° |
| S1 | C38 | H56 | 108.0° | 109.5° |
| S1 | C38 | H57 | 108.0° | 109.5° |
| S1 | C39 | H58 | 109.5° | 109.5° |
| S1 | C39 | H59 | 109.4° | 109.5° |
| S1 | C39 | H60 | 109.5° | 109.4° |
| C40 | C36 | N11 | 113.2° | 109.4° |
| C36 | C40 | O7 | 119.6° | 120.0° |
| C40 | C36 | H53 | 107.8° | 109.5° |
| C36 | C40 | N12 | 120.1° | 120.0° |
| C36 | N11 | C35 | 115.6° | 111.0° |
| C36 | N11 | H52 | 107.9° | 111.0° |
| N11 | C36 | H53 | 108.9° | 109.5° |
| O7 | C40 | N12 | 120.2° | 120.0° |
| N11 | C35 | C27 | 112.7° | 109.5° |
| N11 | C35 | H50 | 108.7° | 109.4° |
| N11 | C35 | H51 | 108.7° | 109.5° |
| C35 | N11 | H52 | 107.9° | 111.0° |
| C35 | C27 | C28 | 107.7° | 109.5° |
| C35 | C27 | N10 | 113.6° | 109.4° |
| C35 | C27 | H42 | 108.1° | 109.5° |
| C27 | C35 | H50 | 108.7° | 109.4° |
| C27 | C35 | H51 | 108.6° | 109.5° |
| C28 | C27 | N10 | 110.0° | 109.5° |
| C27 | C28 | C29 | 118.2° | 109.5° |
| C28 | C27 | H42 | 108.3° | 109.5° |
| C27 | C28 | H43 | 107.2° | 109.5° |
| C27 | C28 | H44 | 107.2° | 109.5° |
| C27 | N10 | H41 | 118.9° | 120.0° |
| N10 | C27 | H42 | 109.0° | 109.5° |
| C27 | N10 | C25 | 122.1° | 120.0° |
| C28 | C29 | C30 | 117.8° | 120.0° |
| C28 | C29 | C31 | 122.6° | 120.0° |
| C29 | C28 | H43 | 107.3° | 109.5° |
| C29 | C28 | H44 | 107.3° | 109.5° |
| C30 | C29 | C31 | 119.6° | 120.0° |
| C29 | C30 | C32 | 119.9° | 120.0° |
| C29 | C30 | H45 | 120.0° | 120.0° |
| C29 | C31 | C33 | 120.0° | 120.0° |
| C29 | C31 | H46 | 120.0° | 120.0° |
| C30 | C32 | C34 | 120.4° | 120.0° |
| C32 | C30 | H45 | 120.1° | 120.0° |
| C30 | C32 | H47 | 119.8° | 120.0° |
| C31 | C33 | C34 | 120.5° | 120.0° |
| C33 | C31 | H46 | 120.0° | 120.0° |
| C31 | C33 | H48 | 119.8° | 120.0° |
| C32 | C34 | C33 | 119.7° | 120.0° |
| C34 | C32 | H47 | 119.8° | 120.0° |
| C32 | C34 | H49 | 120.2° | 120.0° |
| C34 | C33 | H48 | 119.8° | 120.0° |
| C33 | C34 | H49 | 120.1° | 120.0° |
| H41 | N10 | C25 | 118.9° | 120.0° |
| H43 | C28 | H44 | 109.5° | 109.4° |
| H50 | C35 | H51 | 109.4° | 109.5° |
| H54 | C37 | H55 | 109.5° | 109.5° |
| H56 | C38 | H57 | 109.5° | 109.5° |
| H58 | C39 | H59 | 109.5° | 109.5° |
| H58 | C39 | H60 | 109.5° | 109.5° |
| H59 | C39 | H60 | 109.5° | 109.5° |
| C41 | N12 | H61 | 120.0° | 120.0° |
| N12 | C41 | C42 | 96.4° | 109.5° |
| N12 | C41 | C43 | 111.0° | 109.5° |
| N12 | C41 | H62 | 113.2° | 109.5° |
| C41 | N12 | C40 | 119.9° | 120.0° |
| H61 | N12 | C40 | 120.0° | 120.0° |
| C42 | C41 | C43 | 111.0° | 109.4° |
| C42 | C41 | H62 | 112.0° | 109.4° |
| C41 | C42 | O8 | 121.2° | 120.0° |
| C41 | C42 | N13 | 113.1° | 120.0° |
| C43 | C41 | H62 | 112.1° | 109.5° |
| C41 | C43 | H63 | 109.5° | 109.4° |
| C41 | C43 | H64 | 109.4° | 109.4° |
| C41 | C43 | H65 | 109.5° | 109.5° |
| O8 | C42 | N13 | 124.9° | 120.0° |
| H63 | C43 | H64 | 109.5° | 109.5° |
| H63 | C43 | H65 | 109.4° | 109.5° |
| H64 | C43 | H65 | 109.5° | 109.5° |
| C44 | N13 | H66 | 118.7° | 120.0° |
| N13 | C44 | C45 | 110.4° | 109.5° |
| N13 | C44 | C46 | 107.8° | 109.5° |
| N13 | C44 | H67 | 109.7° | 109.5° |
| C44 | N13 | C42 | 122.7° | 120.0° |
| H66 | N13 | C42 | 118.7° | 120.0° |
| C45 | C44 | C46 | 111.8° | 109.5° |
| C45 | C44 | H67 | 108.8° | 109.4° |
| C44 | C45 | O9 | 117.0° | 120.0° |
| C44 | C45 | O10 | 117.3° | 120.0° |
| C46 | C44 | H67 | 108.4° | 109.5° |
| C44 | C46 | C47 | 118.6° | 109.5° |
| C44 | C46 | H68 | 107.2° | 109.5° |
| C44 | C46 | H69 | 107.2° | 109.5° |
| O9 | C45 | O10 | 125.5° | 120.0° |
| C45 | O10 | H74 | 109.5° | 117.0° |
| C47 | C46 | H68 | 107.1° | 109.5° |
| C47 | C46 | H69 | 107.1° | 109.4° |
| C46 | C47 | N14 | 129.0° | 126.0° |
| C46 | C47 | C48 | 124.2° | 126.0° |
| H68 | C46 | H69 | 109.5° | 109.5° |
| N14 | C47 | C48 | 106.8° | 108.1° |
| C47 | N14 | C49 | 108.3° | 109.2° |
| C47 | N14 | H70 | 125.9° | 125.4° |
| C47 | C48 | N15 | 106.8° | 106.8° |
| C47 | C48 | H71 | 126.6° | 126.7° |
| C49 | N14 | H70 | 125.8° | 125.3° |
| N14 | C49 | N15 | 109.0° | 108.7° |
| N14 | C49 | H72 | 125.5° | 125.7° |
| N15 | C48 | H71 | 126.6° | 126.5° |
| C48 | N15 | C49 | 109.1° | 107.2° |
| C48 | N15 | H73 | 125.4° | 126.4° |
| N15 | C49 | H72 | 125.5° | 125.6° |
| C49 | N15 | H73 | 125.4° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 90.0° | 124.0° |
| N1 | C1 | C2 | C3 | 90.0° | 120.0° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C3 | H3 | 90.0° | 120.0° |
| N1 | C1 | C2 | O1 | 90.0° | 20.0° |
| N1 | C1 | C3 | C4 | 90.0° | 65.0° |
| N1 | C1 | C3 | H4 | 90.0° | 175.0° |
| N1 | C1 | C3 | H5 | 90.0° | 54.9° |
| N1 | C1 | C2 | N4 | 90.0° | 160.0° |
| H1 | N1 | C1 | C2 | 90.0° | 176.0° |
| H1 | N1 | C1 | C3 | 90.0° | 64.0° |
| H1 | N1 | C1 | H3 | 90.0° | 56.0° |
| H2 | N1 | C1 | C2 | 90.0° | 60.0° |
| H2 | N1 | C1 | C3 | 90.0° | 60.0° |
| H2 | N1 | C1 | H3 | 90.0° | 179.9° |
| C2 | C1 | C3 | H3 | 90.0° | 120.0° |
| C1 | C2 | O1 | N4 | 90.0° | 180.0° |
| C2 | C1 | C3 | C4 | 90.0° | 175.0° |
| C2 | C1 | C3 | H4 | 90.0° | 55.0° |
| C2 | C1 | C3 | H5 | 90.0° | 65.0° |
| C1 | C2 | N4 | C7 | 90.0° | 180.0° |
| C1 | C2 | N4 | C11 | 90.0° | 0.3° |
| C3 | C1 | C2 | O1 | 90.0° | 100.0° |
| C1 | C3 | C4 | H4 | 90.0° | 120.0° |
| C1 | C3 | C4 | H5 | 90.0° | 120.0° |
| C1 | C3 | H4 | H5 | 90.0° | 120.1° |
| C1 | C3 | C4 | N2 | 90.0° | 95.0° |
| C1 | C3 | C4 | C5 | 90.0° | 85.3° |
| C3 | C1 | C2 | N4 | 90.0° | 80.0° |
| H3 | C1 | C2 | O1 | 90.0° | 139.9° |
| H3 | C1 | C3 | C4 | 90.0° | 55.0° |
| H3 | C1 | C3 | H4 | 90.0° | 65.0° |
| H3 | C1 | C3 | H5 | 90.0° | 174.9° |
| H3 | C1 | C2 | N4 | 90.0° | 40.1° |
| O1 | C2 | N4 | C7 | 90.0° | 0.1° |
| O1 | C2 | N4 | C11 | 90.0° | 179.7° |
| C4 | C3 | H4 | H5 | 90.0° | 119.9° |
| C3 | C4 | N2 | C5 | 90.0° | 179.8° |
| C3 | C4 | N2 | C6 | 90.0° | 180.0° |
| C3 | C4 | N2 | H6 | 90.0° | 0.1° |
| C3 | C4 | C5 | N3 | 90.0° | 180.0° |
| C3 | C4 | C5 | H7 | 90.0° | 0.1° |
| H4 | C3 | C4 | N2 | 90.0° | 25.0° |
| H4 | C3 | C4 | C5 | 90.0° | 154.7° |
| H5 | C3 | C4 | N2 | 90.0° | 145.0° |
| H5 | C3 | C4 | C5 | 90.0° | 34.7° |
| C4 | N2 | C6 | H6 | 90.0° | 179.9° |
| N2 | C4 | C5 | N3 | 90.0° | 0.2° |
| N2 | C4 | C5 | H7 | 90.0° | 179.7° |
| C4 | N2 | C6 | N3 | 90.0° | 0.2° |
| C4 | N2 | C6 | H8 | 90.0° | 180.0° |
| C5 | C4 | N2 | C6 | 90.0° | 0.2° |
| C5 | C4 | N2 | H6 | 90.0° | 179.8° |
| C4 | C5 | N3 | H7 | 90.0° | 179.9° |
| C4 | C5 | N3 | C6 | 90.0° | 0.1° |
| C4 | C5 | N3 | H9 | 90.0° | 180.0° |
| N2 | C6 | N3 | C5 | 90.0° | 0.0° |
| N2 | C6 | N3 | H8 | 90.0° | 179.8° |
| N2 | C6 | N3 | H9 | 90.0° | 179.8° |
| H6 | N2 | C6 | N3 | 90.0° | 179.9° |
| H6 | N2 | C6 | H8 | 90.0° | 0.1° |
| C5 | N3 | C6 | H9 | 90.0° | 179.9° |
| C5 | N3 | C6 | H8 | 90.0° | 179.9° |
| H7 | C5 | N3 | C6 | 90.0° | 179.8° |
| H7 | C5 | N3 | H9 | 90.0° | 0.1° |
| H8 | C6 | N3 | H9 | 90.0° | 0.0° |
| C7 | N4 | C11 | C2 | 103.7° | 179.7° |
| N4 | C7 | C8 | C9 | 115.9° | 117.8° |
| N4 | C7 | C8 | H10 | 120.0° | 121.0° |
| N4 | C7 | C9 | H10 | 119.7° | 119.5° |
| N4 | C7 | C8 | O2 | 10.7° | 0.0° |
| N4 | C7 | C9 | C10 | 38.1° | 22.2° |
| N4 | C7 | C9 | H11 | 80.5° | 140.5° |
| N4 | C7 | C9 | H12 | 156.7° | 96.2° |
| C7 | N4 | C11 | C10 | 6.5° | 24.4° |
| C7 | N4 | C11 | H15 | 126.0° | 94.5° |
| C7 | N4 | C11 | H16 | 113.1° | 143.2° |
| N4 | C7 | C8 | N5 | 169.9° | 180.0° |
| C11 | N4 | C7 | C8 | 141.6° | 120.7° |
| C11 | N4 | C7 | C9 | 20.0° | 1.3° |
| C11 | N4 | C7 | H10 | 99.1° | 118.3° |
| N4 | C11 | C10 | C9 | 29.9° | 37.3° |
| N4 | C11 | C10 | H15 | 119.5° | 118.8° |
| N4 | C11 | C10 | H16 | 119.6° | 118.8° |
| N4 | C11 | C10 | H13 | 148.6° | 80.9° |
| N4 | C11 | C10 | H14 | 88.8° | 155.3° |
| N4 | C11 | H15 | H16 | 121.4° | 122.3° |
| C8 | C7 | C9 | H10 | 124.0° | 121.1° |
| C7 | C8 | O2 | N5 | 179.3° | 180.0° |
| C8 | C7 | C9 | C10 | 154.4° | 97.2° |
| C8 | C7 | C9 | H11 | 35.7° | 21.2° |
| C8 | C7 | C9 | H12 | 87.0° | 144.4° |
| C7 | C8 | N5 | C12 | 176.0° | 180.0° |
| C7 | C8 | N5 | H17 | 4.0° | 0.1° |
| C8 | C7 | N4 | C2 | 33.6° | 59.6° |
| C9 | C7 | C8 | O2 | 105.2° | 117.8° |
| C7 | C9 | C10 | H11 | 118.6° | 118.4° |
| C7 | C9 | C10 | H12 | 118.6° | 118.4° |
| C7 | C9 | H11 | H12 | 124.0° | 123.2° |
| C7 | C9 | C10 | C11 | 40.6° | 35.6° |
| C7 | C9 | C10 | H13 | 159.3° | 82.5° |
| C7 | C9 | C10 | H14 | 78.1° | 153.5° |
| C9 | C7 | N4 | C2 | 88.1° | 179.0° |
| C9 | C7 | C8 | N5 | 74.2° | 62.2° |
| H10 | C7 | C8 | O2 | 130.7° | 121.0° |
| H10 | C7 | C9 | C10 | 81.6° | 141.7° |
| H10 | C7 | C9 | H11 | 159.8° | 99.9° |
| H10 | C7 | C9 | H12 | 37.0° | 23.3° |
| H10 | C7 | N4 | C2 | 152.8° | 61.4° |
| H10 | C7 | C8 | N5 | 49.9° | 59.0° |
| O2 | C8 | N5 | C12 | 4.7° | 0.0° |
| O2 | C8 | N5 | H17 | 175.3° | 180.0° |
| C10 | C9 | H11 | H12 | 124.0° | 123.2° |
| C9 | C10 | C11 | H13 | 118.7° | 118.1° |
| C9 | C10 | C11 | H14 | 118.7° | 118.0° |
| C9 | C10 | H13 | H14 | 123.7° | 124.0° |
| C9 | C10 | C11 | H15 | 149.5° | 81.5° |
| C9 | C10 | C11 | H16 | 89.6° | 156.1° |
| H11 | C9 | C10 | C11 | 78.1° | 154.0° |
| H11 | C9 | C10 | H13 | 40.7° | 35.8° |
| H11 | C9 | C10 | H14 | 163.2° | 88.1° |
| H12 | C9 | C10 | C11 | 159.2° | 82.7° |
| H12 | C9 | C10 | H13 | 82.1° | 159.1° |
| H12 | C9 | C10 | H14 | 40.5° | 35.2° |
| C11 | C10 | H13 | H14 | 123.7° | 123.8° |
| C10 | C11 | H15 | H16 | 121.4° | 122.4° |
| C10 | C11 | N4 | C2 | 110.2° | 155.8° |
| H13 | C10 | C11 | H15 | 91.8° | 160.3° |
| H13 | C10 | C11 | H16 | 29.1° | 37.9° |
| H14 | C10 | C11 | H15 | 30.8° | 36.5° |
| H14 | C10 | C11 | H16 | 151.7° | 85.9° |
| H15 | C11 | N4 | C2 | 130.3° | 85.3° |
| H16 | C11 | N4 | C2 | 9.4° | 37.1° |
| C12 | N5 | H17 | C8 | 180.0° | 179.9° |
| N5 | C12 | C13 | C14 | 119.5° | 120.0° |
| N5 | C12 | C13 | H18 | 120.7° | 120.0° |
| N5 | C12 | C14 | H18 | 124.4° | 120.1° |
| N5 | C12 | C13 | O3 | 64.6° | 0.0° |
| N5 | C12 | C14 | C15 | 124.7° | 65.0° |
| N5 | C12 | C14 | H19 | 4.2° | 54.9° |
| N5 | C12 | C14 | H20 | 114.9° | 175.0° |
| N5 | C12 | C13 | N8 | 114.2° | 179.9° |
| H17 | N5 | C12 | C13 | 3.9° | 25.0° |
| H17 | N5 | C12 | C14 | 119.5° | 95.0° |
| H17 | N5 | C12 | H18 | 116.5° | 144.9° |
| C13 | C12 | C14 | H18 | 119.7° | 120.0° |
| C12 | C13 | O3 | N8 | 178.8° | 179.9° |
| C13 | C12 | C14 | C15 | 119.5° | 175.0° |
| C13 | C12 | C14 | H19 | 120.1° | 65.1° |
| C13 | C12 | C14 | H20 | 1.0° | 55.0° |
| C12 | C13 | N8 | C18 | 174.2° | 180.0° |
| C12 | C13 | N8 | H25 | 5.8° | 0.1° |
| C13 | C12 | N5 | C8 | 176.2° | 155.0° |
| C14 | C12 | C13 | O3 | 55.0° | 120.0° |
| C12 | C14 | C15 | H19 | 120.5° | 119.9° |
| C12 | C14 | C15 | H20 | 120.4° | 120.1° |
| C12 | C14 | H19 | H20 | 118.6° | 120.1° |
| C12 | C14 | C15 | N6 | 168.5° | 95.0° |
| C12 | C14 | C15 | C16 | 14.1° | 85.3° |
| C14 | C12 | N5 | C8 | 60.6° | 85.0° |
| C14 | C12 | C13 | N8 | 126.3° | 59.9° |
| H18 | C12 | C13 | O3 | 174.7° | 120.0° |
| H18 | C12 | C14 | C15 | 0.3° | 55.1° |
| H18 | C12 | C14 | H19 | 120.2° | 175.0° |
| H18 | C12 | C14 | H20 | 120.7° | 65.0° |
| H18 | C12 | N5 | C8 | 63.5° | 35.0° |
| H18 | C12 | C13 | N8 | 6.6° | 60.1° |
| O3 | C13 | N8 | C18 | 4.5° | 0.1° |
| O3 | C13 | N8 | H25 | 175.5° | 180.0° |
| C15 | C14 | H19 | H20 | 118.6° | 120.0° |
| C14 | C15 | N6 | C16 | 177.7° | 179.8° |
| C14 | C15 | N6 | C17 | 177.1° | 180.0° |
| C14 | C15 | N6 | H21 | 2.9° | 0.1° |
| C14 | C15 | C16 | N7 | 177.3° | 180.0° |
| C14 | C15 | C16 | H22 | 2.8° | 0.1° |
| H19 | C14 | C15 | N6 | 71.1° | 25.0° |
| H19 | C14 | C15 | C16 | 106.3° | 154.8° |
| H20 | C14 | C15 | N6 | 48.0° | 145.0° |
| H20 | C14 | C15 | C16 | 134.6° | 34.7° |
| C15 | N6 | C17 | H21 | 180.0° | 179.9° |
| N6 | C15 | C16 | N7 | 0.5° | 0.2° |
| N6 | C15 | C16 | H22 | 179.5° | 179.7° |
| C15 | N6 | C17 | N7 | 0.5° | 0.1° |
| C15 | N6 | C17 | H23 | 179.4° | 180.0° |
| C16 | C15 | N6 | C17 | 0.6° | 0.2° |
| C16 | C15 | N6 | H21 | 179.3° | 179.8° |
| C15 | C16 | N7 | H22 | 180.0° | 179.9° |
| C15 | C16 | N7 | C17 | 0.2° | 0.1° |
| C15 | C16 | N7 | H24 | 179.9° | 179.9° |
| N6 | C17 | N7 | C16 | 0.2° | 0.0° |
| N6 | C17 | N7 | H23 | 180.0° | 179.9° |
| N6 | C17 | N7 | H24 | 179.7° | 179.8° |
| H21 | N6 | C17 | N7 | 179.4° | 179.9° |
| H21 | N6 | C17 | H23 | 0.6° | 0.1° |
| C16 | N7 | C17 | H24 | 180.0° | 179.8° |
| C16 | N7 | C17 | H23 | 179.7° | 179.9° |
| H22 | C16 | N7 | C17 | 179.8° | 179.8° |
| H22 | C16 | N7 | H24 | 0.2° | 0.0° |
| H23 | C17 | N7 | H24 | 0.3° | 0.1° |
| C18 | N8 | H25 | C13 | 180.0° | 179.9° |
| N8 | C18 | C19 | C20 | 120.1° | 120.0° |
| N8 | C18 | C19 | H26 | 119.5° | 119.9° |
| N8 | C18 | C20 | H26 | 115.3° | 119.9° |
| N8 | C18 | C19 | O4 | 31.7° | 0.1° |
| N8 | C18 | C20 | C21 | 68.7° | 65.0° |
| N8 | C18 | C20 | H27 | 52.4° | 55.0° |
| N8 | C18 | C20 | H28 | 170.2° | 175.0° |
| N8 | C18 | C19 | N9 | 141.1° | 180.0° |
| H25 | N8 | C18 | C19 | 69.7° | 25.1° |
| H25 | N8 | C18 | C20 | 57.0° | 94.9° |
| H25 | N8 | C18 | H26 | 171.4° | 145.1° |
| C19 | C18 | C20 | H26 | 120.5° | 120.1° |
| C18 | C19 | O4 | N9 | 172.7° | 180.0° |
| C19 | C18 | C20 | C21 | 167.1° | 175.0° |
| C19 | C18 | C20 | H27 | 71.8° | 65.0° |
| C19 | C18 | C20 | H28 | 46.0° | 55.0° |
| C18 | C19 | N9 | C24 | 178.9° | 180.0° |
| C18 | C19 | N9 | H36 | 1.1° | 0.0° |
| C19 | C18 | N8 | C13 | 110.4° | 155.0° |
| C20 | C18 | C19 | O4 | 88.4° | 120.0° |
| C18 | C20 | C21 | H27 | 121.1° | 120.0° |
| C18 | C20 | C21 | H28 | 121.1° | 119.9° |
| C18 | C20 | H27 | H28 | 116.5° | 120.0° |
| C18 | C20 | C21 | C22 | 80.5° | 175.0° |
| C18 | C20 | C21 | C23 | 166.1° | 65.0° |
| C18 | C20 | C21 | H29 | 43.1° | 55.0° |
| C20 | C18 | N8 | C13 | 123.0° | 84.9° |
| C20 | C18 | C19 | N9 | 98.7° | 60.0° |
| H26 | C18 | C19 | O4 | 151.2° | 120.0° |
| H26 | C18 | C20 | C21 | 46.6° | 54.9° |
| H26 | C18 | C20 | H27 | 167.7° | 175.0° |
| H26 | C18 | C20 | H28 | 74.5° | 65.0° |
| H26 | C18 | N8 | C13 | 8.6° | 35.1° |
| H26 | C18 | C19 | N9 | 21.6° | 60.1° |
| O4 | C19 | N9 | C24 | 6.0° | 0.0° |
| O4 | C19 | N9 | H36 | 174.1° | 180.0° |
| C21 | C20 | H27 | H28 | 116.5° | 120.0° |
| C20 | C21 | C22 | C23 | 119.2° | 120.0° |
| C20 | C21 | C22 | H29 | 123.1° | 120.0° |
| C20 | C21 | C23 | H29 | 122.5° | 120.0° |
| C20 | C21 | C22 | H30 | 180.0° | 60.0° |
| C20 | C21 | C22 | H31 | 60.0° | 180.0° |
| C20 | C21 | C22 | H32 | 60.0° | 59.9° |
| C20 | C21 | C23 | H33 | 180.0° | 60.0° |
| C20 | C21 | C23 | H34 | 60.0° | 180.0° |
| C20 | C21 | C23 | H35 | 60.0° | 60.0° |
| H27 | C20 | C21 | C22 | 40.6° | 55.0° |
| H27 | C20 | C21 | C23 | 72.8° | 175.0° |
| H27 | C20 | C21 | H29 | 164.2° | 65.0° |
| H28 | C20 | C21 | C22 | 158.4° | 65.1° |
| H28 | C20 | C21 | C23 | 45.0° | 55.0° |
| H28 | C20 | C21 | H29 | 78.0° | 175.0° |
| C22 | C21 | C23 | H29 | 117.7° | 120.0° |
| C21 | C22 | H30 | H31 | 120.0° | 120.0° |
| C21 | C22 | H30 | H32 | 120.0° | 120.0° |
| C21 | C22 | H31 | H32 | 120.0° | 120.0° |
| C22 | C21 | C23 | H33 | 60.2° | 180.0° |
| C22 | C21 | C23 | H34 | 59.8° | 60.0° |
| C22 | C21 | C23 | H35 | 179.8° | 60.0° |
| C23 | C21 | C22 | H30 | 60.8° | 60.0° |
| C23 | C21 | C22 | H31 | 179.2° | 60.0° |
| C23 | C21 | C22 | H32 | 59.2° | 180.0° |
| C21 | C23 | H33 | H34 | 120.0° | 119.9° |
| C21 | C23 | H33 | H35 | 120.0° | 120.0° |
| C21 | C23 | H34 | H35 | 120.0° | 120.0° |
| H29 | C21 | C22 | H30 | 56.9° | 180.0° |
| H29 | C21 | C22 | H31 | 63.1° | 60.0° |
| H29 | C21 | C22 | H32 | 176.9° | 60.0° |
| H29 | C21 | C23 | H33 | 57.5° | 60.0° |
| H29 | C21 | C23 | H34 | 177.5° | 60.0° |
| H29 | C21 | C23 | H35 | 62.5° | 180.0° |
| H30 | C22 | H31 | H32 | 120.0° | 120.0° |
| H33 | C23 | H34 | H35 | 120.0° | 120.1° |
| C24 | N9 | H36 | C19 | 180.0° | 180.0° |
| N9 | C24 | C25 | C26 | 122.3° | 120.0° |
| N9 | C24 | C25 | H37 | 120.0° | 119.9° |
| N9 | C24 | C26 | H37 | 120.4° | 120.0° |
| N9 | C24 | C25 | O5 | 111.4° | 0.0° |
| N9 | C24 | C26 | O6 | 65.0° | 65.0° |
| N9 | C24 | C26 | H38 | 56.0° | 175.0° |
| N9 | C24 | C26 | H39 | 174.0° | 55.0° |
| N9 | C24 | C25 | N10 | 69.8° | 180.0° |
| H36 | N9 | C24 | C25 | 46.2° | 25.0° |
| H36 | N9 | C24 | C26 | 74.7° | 95.0° |
| H36 | N9 | C24 | H37 | 165.7° | 145.0° |
| C25 | C24 | C26 | H37 | 117.8° | 120.0° |
| C24 | C25 | O5 | N10 | 178.8° | 180.0° |
| C25 | C24 | C26 | O6 | 173.1° | 55.0° |
| C25 | C24 | C26 | H38 | 65.9° | 65.0° |
| C25 | C24 | C26 | H39 | 52.1° | 175.0° |
| C24 | C25 | N10 | C27 | 175.1° | 180.0° |
| C24 | C25 | N10 | H41 | 4.9° | 0.1° |
| C25 | C24 | N9 | C19 | 133.8° | 155.0° |
| C26 | C24 | C25 | O5 | 11.0° | 120.0° |
| C24 | C26 | O6 | H38 | 121.0° | 120.0° |
| C24 | C26 | O6 | H39 | 121.0° | 120.0° |
| C24 | C26 | H38 | H39 | 116.8° | 120.1° |
| C24 | C26 | O6 | H40 | 180.0° | 180.0° |
| C26 | C24 | N9 | C19 | 105.3° | 85.0° |
| C26 | C24 | C25 | N10 | 167.9° | 60.0° |
| H37 | C24 | C25 | O5 | 128.6° | 120.0° |
| H37 | C24 | C26 | O6 | 55.3° | 175.0° |
| H37 | C24 | C26 | H38 | 176.3° | 55.0° |
| H37 | C24 | C26 | H39 | 65.7° | 65.0° |
| H37 | C24 | N9 | C19 | 14.3° | 35.0° |
| H37 | C24 | C25 | N10 | 50.2° | 60.1° |
| O5 | C25 | N10 | C27 | 6.1° | 0.0° |
| O5 | C25 | N10 | H41 | 173.9° | 180.0° |
| O6 | C26 | H38 | H39 | 116.8° | 119.9° |
| H38 | C26 | O6 | H40 | 59.0° | 60.0° |
| H39 | C26 | O6 | H40 | 59.0° | 60.0° |
| C38 | C37 | C36 | H54 | 121.3° | 120.0° |
| C38 | C37 | C36 | H55 | 121.3° | 120.0° |
| C37 | C38 | S1 | H56 | 120.9° | 120.0° |
| C37 | C38 | S1 | H57 | 120.9° | 120.0° |
| C37 | C38 | S1 | C39 | 152.8° | 180.0° |
| C38 | C37 | C36 | C40 | 79.3° | 174.9° |
| C38 | C37 | C36 | N11 | 45.3° | 65.1° |
| C38 | C37 | C36 | H53 | 163.2° | 54.9° |
| C38 | C37 | H54 | H55 | 115.7° | 120.0° |
| C37 | C38 | H56 | H57 | 117.3° | 120.0° |
| C36 | C37 | C38 | S1 | 100.7° | 178.2° |
| C37 | C36 | C40 | N11 | 122.0° | 120.0° |
| C37 | C36 | C40 | H53 | 117.5° | 120.0° |
| C37 | C36 | N11 | H53 | 117.3° | 120.0° |
| C37 | C36 | C40 | O7 | 104.1° | 120.0° |
| C37 | C36 | N11 | C35 | 147.6° | 153.8° |
| C37 | C36 | N11 | H52 | 91.5° | 82.2° |
| C36 | C37 | H54 | H55 | 115.8° | 120.0° |
| C36 | C37 | C38 | H56 | 138.4° | 58.2° |
| C36 | C37 | C38 | H57 | 20.2° | 61.8° |
| C37 | C36 | C40 | N12 | 80.9° | 60.0° |
| S1 | C38 | C37 | H54 | 138.0° | 61.8° |
| S1 | C38 | C37 | H55 | 20.6° | 58.2° |
| S1 | C38 | H56 | H57 | 117.3° | 120.0° |
| C38 | S1 | C39 | H58 | 180.0° | 60.0° |
| C38 | S1 | C39 | H59 | 60.0° | 60.0° |
| C38 | S1 | C39 | H60 | 60.0° | 180.0° |
| C39 | S1 | C38 | H56 | 86.3° | 60.0° |
| C39 | S1 | C38 | H57 | 31.9° | 60.0° |
| S1 | C39 | H58 | H59 | 120.0° | 120.0° |
| S1 | C39 | H58 | H60 | 120.0° | 120.0° |
| S1 | C39 | H59 | H60 | 120.0° | 120.0° |
| C40 | C36 | N11 | H53 | 119.9° | 120.0° |
| C36 | C40 | O7 | N12 | 175.0° | 180.0° |
| C40 | C36 | N11 | C35 | 89.6° | 86.2° |
| C40 | C36 | N11 | H52 | 31.3° | 37.8° |
| C40 | C36 | C37 | H54 | 159.3° | 65.1° |
| C40 | C36 | C37 | H55 | 42.0° | 54.9° |
| C36 | C40 | N12 | C41 | 173.2° | 180.0° |
| C36 | C40 | N12 | H61 | 6.8° | 0.0° |
| N11 | C36 | C40 | O7 | 17.9° | 0.0° |
| C36 | N11 | C35 | H52 | 120.9° | 124.0° |
| C36 | N11 | C35 | C27 | 136.3° | 174.8° |
| C36 | N11 | C35 | H50 | 103.2° | 65.2° |
| C36 | N11 | C35 | H51 | 15.9° | 54.8° |
| N11 | C36 | C37 | H54 | 76.1° | 54.8° |
| N11 | C36 | C37 | H55 | 166.6° | 174.9° |
| N11 | C36 | C40 | N12 | 157.1° | 180.0° |
| O7 | C40 | C36 | H53 | 138.4° | 120.0° |
| O7 | C40 | N12 | C41 | 11.9° | 0.0° |
| O7 | C40 | N12 | H61 | 168.1° | 180.0° |
| N11 | C35 | C27 | H50 | 120.5° | 119.9° |
| N11 | C35 | C27 | H51 | 120.5° | 120.1° |
| N11 | C35 | C27 | C28 | 173.2° | 175.0° |
| N11 | C35 | C27 | N10 | 64.8° | 55.1° |
| N11 | C35 | C27 | H42 | 56.3° | 64.9° |
| N11 | C35 | H50 | H51 | 118.6° | 120.0° |
| C35 | N11 | C36 | H53 | 30.3° | 33.8° |
| C35 | C27 | C28 | N10 | 124.3° | 120.0° |
| C35 | C27 | C28 | H42 | 116.7° | 120.1° |
| C35 | C27 | N10 | H42 | 120.6° | 120.0° |
| C35 | C27 | C28 | C29 | 178.7° | 175.0° |
| C35 | C27 | N10 | H41 | 77.0° | 25.0° |
| C35 | C27 | C28 | H43 | 60.0° | 64.9° |
| C35 | C27 | C28 | H44 | 57.5° | 55.0° |
| C27 | C35 | H50 | H51 | 118.5° | 120.0° |
| C27 | C35 | N11 | H52 | 15.4° | 61.1° |
| C35 | C27 | N10 | C25 | 103.0° | 155.0° |
| C28 | C27 | N10 | H42 | 118.6° | 120.0° |
| C27 | C28 | C29 | H43 | 121.2° | 120.0° |
| C27 | C28 | C29 | H44 | 121.2° | 120.0° |
| C27 | C28 | C29 | C30 | 150.1° | 90.0° |
| C27 | C28 | C29 | C31 | 30.6° | 90.2° |
| C28 | C27 | N10 | H41 | 43.8° | 95.0° |
| C27 | C28 | H43 | H44 | 116.0° | 120.0° |
| C28 | C27 | C35 | H50 | 66.4° | 65.0° |
| C28 | C27 | C35 | H51 | 52.6° | 55.0° |
| C28 | C27 | N10 | C25 | 136.2° | 85.0° |
| N10 | C27 | C28 | C29 | 57.0° | 65.0° |
| C27 | N10 | H41 | C25 | 180.0° | 179.9° |
| N10 | C27 | C28 | H43 | 64.2° | 55.0° |
| N10 | C27 | C28 | H44 | 178.3° | 175.0° |
| N10 | C27 | C35 | H50 | 55.7° | 175.0° |
| N10 | C27 | C35 | H51 | 174.7° | 65.0° |
| C28 | C29 | C30 | C31 | 179.4° | 179.8° |
| C28 | C29 | C30 | C32 | 179.0° | 180.0° |
| C28 | C29 | C31 | C33 | 179.4° | 180.0° |
| C29 | C28 | C27 | H42 | 62.0° | 55.0° |
| C29 | C28 | H43 | H44 | 116.1° | 120.0° |
| C28 | C29 | C30 | H45 | 1.0° | 0.0° |
| C28 | C29 | C31 | H46 | 0.6° | 0.0° |
| C29 | C30 | C32 | H45 | 180.0° | 180.0° |
| C30 | C29 | C31 | C33 | 0.0° | 0.3° |
| C29 | C30 | C32 | C34 | 0.3° | 0.1° |
| C30 | C29 | C28 | H43 | 28.8° | 30.0° |
| C30 | C29 | C28 | H44 | 88.7° | 150.0° |
| C30 | C29 | C31 | H46 | 180.0° | 179.7° |
| C29 | C30 | C32 | H47 | 179.7° | 180.0° |
| C31 | C29 | C30 | C32 | 0.4° | 0.3° |
| C29 | C31 | C33 | H46 | 180.0° | 180.0° |
| C29 | C31 | C33 | C34 | 0.5° | 0.1° |
| C31 | C29 | C28 | H43 | 151.8° | 149.7° |
| C31 | C29 | C28 | H44 | 90.6° | 29.8° |
| C31 | C29 | C30 | H45 | 179.6° | 179.8° |
| C29 | C31 | C33 | H48 | 179.5° | 180.0° |
| C30 | C32 | C34 | H47 | 180.0° | 179.9° |
| C30 | C32 | C34 | C33 | 0.1° | 0.1° |
| C30 | C32 | C34 | H49 | 179.8° | 179.9° |
| C31 | C33 | C34 | C32 | 0.5° | 0.1° |
| C31 | C33 | C34 | H48 | 180.0° | 179.9° |
| C31 | C33 | C34 | H49 | 179.4° | 179.9° |
| C32 | C34 | C33 | H49 | 180.0° | 179.9° |
| C34 | C32 | C30 | H45 | 179.7° | 180.0° |
| C32 | C34 | C33 | H48 | 179.4° | 179.8° |
| C34 | C33 | C31 | H46 | 179.5° | 179.9° |
| C33 | C34 | C32 | H47 | 179.8° | 179.8° |
| H41 | N10 | C27 | H42 | 162.4° | 145.0° |
| H42 | C27 | C28 | H43 | 176.8° | 175.0° |
| H42 | C27 | C28 | H44 | 59.3° | 65.0° |
| H42 | C27 | C35 | H50 | 176.8° | 55.0° |
| H42 | C27 | C35 | H51 | 64.2° | 175.0° |
| H42 | C27 | N10 | C25 | 17.6° | 35.0° |
| H45 | C30 | C32 | H47 | 0.3° | 0.0° |
| H46 | C31 | C33 | H48 | 0.5° | 0.0° |
| H47 | C32 | C34 | H49 | 0.2° | 0.1° |
| H48 | C33 | C34 | H49 | 0.6° | 0.1° |
| H50 | C35 | N11 | H52 | 135.9° | 58.8° |
| H51 | C35 | N11 | H52 | 105.1° | 178.8° |
| H52 | N11 | C36 | H53 | 151.2° | 157.8° |
| H53 | C36 | C37 | H54 | 41.9° | 174.9° |
| H53 | C36 | C37 | H55 | 75.5° | 65.1° |
| H53 | C36 | C40 | N12 | 36.5° | 60.0° |
| H54 | C37 | C38 | H56 | 17.1° | 178.2° |
| H54 | C37 | C38 | H57 | 101.1° | 58.2° |
| H55 | C37 | C38 | H56 | 100.2° | 61.8° |
| H55 | C37 | C38 | H57 | 141.5° | 178.2° |
| H58 | C39 | H59 | H60 | 120.0° | 120.0° |
| C41 | N12 | H61 | C40 | 180.0° | 180.0° |
| N12 | C41 | C42 | C43 | 115.5° | 120.0° |
| N12 | C41 | C42 | H62 | 118.2° | 120.0° |
| N12 | C41 | C43 | H62 | 127.7° | 120.1° |
| N12 | C41 | C42 | O8 | 61.7° | 0.0° |
| N12 | C41 | C43 | H63 | 180.0° | 180.0° |
| N12 | C41 | C43 | H64 | 60.0° | 60.0° |
| N12 | C41 | C43 | H65 | 60.0° | 60.0° |
| N12 | C41 | C42 | N13 | 109.0° | 180.0° |
| H61 | N12 | C41 | C42 | 84.9° | 25.0° |
| H61 | N12 | C41 | C43 | 30.6° | 95.0° |
| H61 | N12 | C41 | H62 | 157.8° | 144.9° |
| C42 | C41 | C43 | H62 | 126.2° | 119.9° |
| C41 | C42 | O8 | N13 | 169.5° | 180.0° |
| C42 | C41 | C43 | H63 | 74.0° | 60.0° |
| C42 | C41 | C43 | H64 | 166.1° | 180.0° |
| C42 | C41 | C43 | H65 | 46.0° | 60.0° |
| C41 | C42 | N13 | C44 | 176.4° | 180.0° |
| C41 | C42 | N13 | H66 | 3.6° | 0.1° |
| C42 | C41 | N12 | C40 | 95.1° | 155.0° |
| C43 | C41 | C42 | O8 | 53.8° | 120.0° |
| C41 | C43 | H63 | H64 | 120.0° | 119.9° |
| C41 | C43 | H63 | H65 | 120.0° | 120.0° |
| C41 | C43 | H64 | H65 | 120.0° | 120.0° |
| C43 | C41 | N12 | C40 | 149.4° | 85.0° |
| C43 | C41 | C42 | N13 | 135.5° | 60.0° |
| H62 | C41 | C42 | O8 | 179.9° | 120.0° |
| H62 | C41 | C43 | H63 | 52.2° | 59.9° |
| H62 | C41 | C43 | H64 | 67.7° | 60.0° |
| H62 | C41 | C43 | H65 | 172.2° | 179.9° |
| H62 | C41 | N12 | C40 | 22.2° | 35.0° |
| H62 | C41 | C42 | N13 | 9.3° | 60.0° |
| O8 | C42 | N13 | C44 | 6.2° | 0.1° |
| O8 | C42 | N13 | H66 | 173.9° | 180.0° |
| H63 | C43 | H64 | H65 | 120.0° | 120.1° |
| C44 | N13 | H66 | C42 | 180.0° | 179.9° |
| N13 | C44 | C45 | C46 | 119.9° | 120.0° |
| N13 | C44 | C45 | H67 | 120.4° | 120.0° |
| N13 | C44 | C46 | H67 | 118.6° | 120.0° |
| N13 | C44 | C45 | O9 | 143.7° | 0.0° |
| N13 | C44 | C45 | O10 | 41.3° | 180.0° |
| N13 | C44 | C46 | C47 | 174.7° | 65.0° |
| N13 | C44 | C46 | H68 | 64.1° | 55.0° |
| N13 | C44 | C46 | H69 | 53.4° | 175.0° |
| H66 | N13 | C44 | C45 | 113.6° | 95.0° |
| H66 | N13 | C44 | C46 | 8.7° | 25.0° |
| H66 | N13 | C44 | H67 | 126.5° | 145.0° |
| C45 | C44 | C46 | H67 | 119.9° | 120.0° |
| C44 | C45 | O9 | O10 | 174.5° | 180.0° |
| C45 | C44 | C46 | C47 | 53.2° | 175.0° |
| C45 | C44 | C46 | H68 | 174.5° | 65.0° |
| C45 | C44 | C46 | H69 | 68.1° | 55.0° |
| C44 | C45 | O10 | H74 | 174.4° | 179.9° |
| C45 | C44 | N13 | C42 | 66.3° | 85.0° |
| C46 | C44 | C45 | O9 | 96.3° | 120.0° |
| C46 | C44 | C45 | O10 | 78.6° | 60.0° |
| C44 | C46 | C47 | H68 | 121.3° | 120.0° |
| C44 | C46 | C47 | H69 | 121.3° | 120.0° |
| C44 | C46 | H68 | H69 | 115.9° | 120.0° |
| C44 | C46 | C47 | N14 | 34.7° | 95.0° |
| C44 | C46 | C47 | C48 | 148.6° | 85.3° |
| C46 | C44 | N13 | C42 | 171.3° | 155.0° |
| H67 | C44 | C45 | O9 | 23.4° | 120.0° |
| H67 | C44 | C45 | O10 | 161.7° | 60.0° |
| H67 | C44 | C46 | C47 | 66.7° | 55.0° |
| H67 | C44 | C46 | H68 | 54.6° | 175.0° |
| H67 | C44 | C46 | H69 | 172.0° | 65.0° |
| H67 | C44 | N13 | C42 | 53.5° | 34.9° |
| O9 | C45 | O10 | H74 | 0.0° | 0.1° |
| C47 | C46 | H68 | H69 | 115.9° | 120.0° |
| C46 | C47 | N14 | C48 | 177.1° | 179.7° |
| C46 | C47 | N14 | C49 | 176.8° | 180.0° |
| C46 | C47 | N14 | H70 | 3.1° | 0.1° |
| C46 | C47 | C48 | N15 | 176.9° | 180.0° |
| C46 | C47 | C48 | H71 | 3.1° | 0.0° |
| H68 | C46 | C47 | N14 | 156.0° | 25.0° |
| H68 | C46 | C47 | C48 | 27.3° | 154.7° |
| H69 | C46 | C47 | N14 | 86.6° | 145.0° |
| H69 | C46 | C47 | C48 | 90.1° | 34.7° |
| C47 | N14 | C49 | H70 | 180.0° | 179.9° |
| N14 | C47 | C48 | N15 | 0.4° | 0.2° |
| N14 | C47 | C48 | H71 | 179.6° | 179.7° |
| C47 | N14 | C49 | N15 | 0.1° | 0.2° |
| C47 | N14 | C49 | H72 | 179.9° | 180.0° |
| C48 | C47 | N14 | C49 | 0.3° | 0.3° |
| C48 | C47 | N14 | H70 | 179.7° | 179.8° |
| C47 | C48 | N15 | H71 | 180.0° | 180.0° |
| C47 | C48 | N15 | C49 | 0.3° | 0.1° |
| C47 | C48 | N15 | H73 | 179.6° | 180.0° |
| N14 | C49 | N15 | C48 | 0.2° | 0.0° |
| N14 | C49 | N15 | H72 | 180.0° | 179.8° |
| N14 | C49 | N15 | H73 | 179.8° | 179.8° |
| H70 | N14 | C49 | N15 | 179.9° | 179.9° |
| H70 | N14 | C49 | H72 | 0.1° | 0.1° |
| C48 | N15 | C49 | H73 | 180.0° | 179.8° |
| C48 | N15 | C49 | H72 | 179.8° | 179.8° |
| H71 | C48 | N15 | C49 | 179.7° | 179.8° |
| H71 | C48 | N15 | H73 | 0.4° | 0.0° |
| H72 | C49 | N15 | H73 | 0.2° | 0.0° |
