PRD_000429
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.51Å | 1.57Å | |
| C6 | C8 | sing | 1.54Å | 1.54Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.24Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.55Å | 1.51Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.47Å | 1.46Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | O5 | doub | 1.21Å | 1.23Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| N5 | C16 | sing | 1.47Å | 1.46Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.58Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| N6 | C21 | sing | 1.47Å | 1.44Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C26 | sing | 1.53Å | 1.59Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.49Å | |
| C23 | C25 | sing | 1.53Å | 1.55Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | O7 | sing | 1.43Å | 1.42Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| O7 | H45 | sing | 0.97Å | 0.95Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | O8 | doub | 1.21Å | 1.21Å | |
| N7 | C29 | sing | 1.46Å | 1.48Å | |
| N7 | H48 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.55Å | |
| C29 | C31 | sing | 1.53Å | 1.55Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | O9 | doub | 1.21Å | 1.22Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.50Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| N8 | C34 | sing | 1.46Å | 1.47Å | |
| N8 | H57 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.53Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | O10 | doub | 1.21Å | 1.23Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H59 | sing | 1.09Å | 1.10Å | |
| C36 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | S1 | sing | 1.81Å | 1.80Å | |
| C37 | H61 | sing | 1.09Å | 1.10Å | |
| C37 | H62 | sing | 1.09Å | 1.10Å | |
| S1 | C38 | sing | 1.81Å | 1.81Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| C38 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| N9 | C39 | sing | 1.46Å | 1.46Å | |
| N9 | H66 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.55Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C40 | O11 | doub | 1.21Å | 1.23Å | |
| C41 | C42 | sing | 1.51Å | 1.49Å | |
| C41 | H68 | sing | 1.09Å | 1.10Å | |
| C41 | H69 | sing | 1.09Å | 1.10Å | |
| C42 | N10 | sing | 1.34Å | 1.39Å | Aromatic |
| C42 | C43 | doub | 1.35Å | 1.36Å | Aromatic |
| N10 | C44 | doub | 1.30Å | 1.33Å | Aromatic |
| N10 | H70 | sing | 0.97Å | 1.00Å | |
| C43 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
| C43 | H71 | sing | 1.08Å | 1.08Å | |
| C44 | N11 | sing | 1.35Å | 1.33Å | Aromatic |
| C44 | H72 | sing | 1.08Å | 1.08Å | |
| N11 | H73 | sing | 0.97Å | 1.00Å | |
| N12 | C45 | sing | 1.47Å | 1.46Å | |
| N12 | C49 | sing | 1.47Å | 1.48Å | |
| C45 | C46 | sing | 1.51Å | 1.55Å | |
| C45 | C47 | sing | 1.54Å | 1.54Å | |
| C45 | H74 | sing | 1.09Å | 1.10Å | |
| C46 | O12 | doub | 1.21Å | 1.25Å | |
| C46 | O13 | sing | 1.34Å | 1.24Å | |
| C47 | C48 | sing | 1.55Å | 1.61Å | |
| C47 | H75 | sing | 1.09Å | 1.10Å | |
| C47 | H76 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.55Å | 1.57Å | |
| C48 | H77 | sing | 1.09Å | 1.10Å | |
| C48 | H78 | sing | 1.09Å | 1.10Å | |
| C49 | H79 | sing | 1.09Å | 1.10Å | |
| C49 | H80 | sing | 1.09Å | 1.10Å | |
| O13 | H81 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C17 | N6 | sing | 1.35Å | 1.33Å | |
| C28 | N7 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C12 | N5 | sing | 1.35Å | 1.33Å | |
| C30 | N8 | sing | 1.35Å | 1.32Å | |
| C35 | N9 | sing | 1.35Å | 1.33Å | |
| C40 | N12 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 122.0° | 120.0° |
| O1 | C1 | N1 | 122.7° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.4° |
| C2 | C1 | N1 | 115.3° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.9° | 120.0° |
| N1 | C3 | C4 | 111.0° | 109.4° |
| N1 | C3 | C5 | 108.6° | 109.5° |
| N1 | C3 | H5 | 109.2° | 109.4° |
| C3 | N1 | C1 | 122.2° | 120.0° |
| H4 | N1 | C1 | 118.9° | 120.0° |
| C4 | C3 | C5 | 111.3° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C4 | O2 | 119.9° | 120.1° |
| C3 | C4 | N2 | 118.9° | 119.9° |
| C5 | C3 | H5 | 108.6° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C3 | C5 | H8 | 109.5° | 109.5° |
| O2 | C4 | N2 | 121.3° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C6 | N2 | C10 | 112.8° | 108.7° |
| N2 | C6 | C7 | 111.2° | 109.9° |
| N2 | C6 | C8 | 103.1° | 107.3° |
| N2 | C6 | H9 | 111.5° | 109.9° |
| C6 | N2 | C4 | 114.1° | 125.6° |
| N2 | C10 | C9 | 103.5° | 104.7° |
| N2 | C10 | H14 | 111.0° | 110.4° |
| N2 | C10 | H15 | 110.9° | 110.3° |
| C10 | N2 | C4 | 133.1° | 125.7° |
| C7 | C6 | C8 | 110.5° | 109.9° |
| C7 | C6 | H9 | 109.9° | 109.9° |
| C6 | C7 | O3 | 120.3° | 120.0° |
| C6 | C7 | N3 | 117.6° | 120.0° |
| C8 | C6 | H9 | 110.4° | 110.0° |
| C6 | C8 | C9 | 105.2° | 102.9° |
| C6 | C8 | H10 | 110.5° | 110.7° |
| C6 | C8 | H11 | 110.5° | 110.8° |
| O3 | C7 | N3 | 122.1° | 120.0° |
| C9 | C8 | H10 | 110.5° | 110.7° |
| C9 | C8 | H11 | 110.5° | 110.7° |
| C8 | C9 | C10 | 103.5° | 101.5° |
| C8 | C9 | H12 | 110.9° | 111.0° |
| C8 | C9 | H13 | 110.9° | 111.0° |
| H10 | C8 | H11 | 109.5° | 110.8° |
| C10 | C9 | H12 | 111.0° | 111.2° |
| C10 | C9 | H13 | 111.0° | 110.9° |
| C9 | C10 | H14 | 111.0° | 110.5° |
| C9 | C10 | H15 | 110.9° | 110.4° |
| H12 | C9 | H13 | 109.5° | 110.9° |
| H14 | C10 | H15 | 109.5° | 110.4° |
| C11 | N3 | H16 | 118.7° | 120.0° |
| N3 | C11 | C12 | 113.1° | 109.5° |
| N3 | C11 | C13 | 110.1° | 109.5° |
| N3 | C11 | H17 | 109.6° | 109.4° |
| C11 | N3 | C7 | 122.7° | 120.0° |
| H16 | N3 | C7 | 118.7° | 120.0° |
| C12 | C11 | C13 | 106.4° | 109.5° |
| C12 | C11 | H17 | 108.6° | 109.5° |
| C11 | C12 | O4 | 121.0° | 120.0° |
| C11 | C12 | N5 | 116.6° | 120.0° |
| C13 | C11 | H17 | 108.9° | 109.4° |
| C11 | C13 | C14 | 117.1° | 109.5° |
| C11 | C13 | H18 | 107.5° | 109.4° |
| C11 | C13 | H19 | 107.5° | 109.5° |
| O4 | C12 | N5 | 122.3° | 120.0° |
| C14 | C13 | H18 | 107.5° | 109.5° |
| C14 | C13 | H19 | 107.5° | 109.5° |
| C13 | C14 | C15 | 110.2° | 109.5° |
| C13 | C14 | H20 | 109.3° | 109.4° |
| C13 | C14 | H21 | 109.3° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| C15 | C14 | H20 | 109.3° | 109.5° |
| C15 | C14 | H21 | 109.3° | 109.5° |
| C14 | C15 | O5 | 120.7° | 120.0° |
| C14 | C15 | N4 | 116.6° | 120.0° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| O5 | C15 | N4 | 122.7° | 120.0° |
| C15 | N4 | H22 | 120.0° | 119.9° |
| C15 | N4 | H23 | 120.0° | 120.0° |
| H22 | N4 | H23 | 120.0° | 120.1° |
| C16 | N5 | H24 | 119.3° | 120.0° |
| N5 | C16 | C17 | 108.7° | 109.5° |
| N5 | C16 | C18 | 113.9° | 109.5° |
| N5 | C16 | H25 | 108.6° | 109.4° |
| C16 | N5 | C12 | 121.5° | 120.0° |
| H24 | N5 | C12 | 119.2° | 120.0° |
| C17 | C16 | C18 | 110.5° | 109.5° |
| C17 | C16 | H25 | 107.9° | 109.4° |
| C16 | C17 | O6 | 120.5° | 120.0° |
| C16 | C17 | N6 | 114.9° | 120.0° |
| C18 | C16 | H25 | 107.1° | 109.5° |
| C16 | C18 | C19 | 111.0° | 109.5° |
| C16 | C18 | C20 | 111.6° | 109.4° |
| C16 | C18 | H26 | 107.5° | 109.5° |
| O6 | C17 | N6 | 123.8° | 120.0° |
| C19 | C18 | C20 | 109.9° | 109.5° |
| C19 | C18 | H26 | 108.4° | 109.5° |
| C18 | C19 | H27 | 109.5° | 109.5° |
| C18 | C19 | H28 | 109.5° | 109.4° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| C20 | C18 | H26 | 108.3° | 109.5° |
| C18 | C20 | H30 | 109.5° | 109.5° |
| C18 | C20 | H31 | 109.5° | 109.5° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| H27 | C19 | H29 | 109.4° | 109.5° |
| H28 | C19 | H29 | 109.5° | 109.4° |
| H30 | C20 | H31 | 109.5° | 109.4° |
| H30 | C20 | H32 | 109.5° | 109.4° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| C21 | N6 | H33 | 119.8° | 120.0° |
| N6 | C21 | C22 | 109.5° | 109.4° |
| N6 | C21 | C26 | 111.9° | 109.5° |
| N6 | C21 | H34 | 108.3° | 109.5° |
| C21 | N6 | C17 | 120.4° | 120.0° |
| H33 | N6 | C17 | 119.8° | 120.0° |
| C22 | C21 | C26 | 113.4° | 109.4° |
| C22 | C21 | H34 | 107.0° | 109.5° |
| C21 | C22 | C23 | 124.4° | 109.4° |
| C21 | C22 | H35 | 105.6° | 109.5° |
| C21 | C22 | H36 | 105.6° | 109.5° |
| C26 | C21 | H34 | 106.5° | 109.5° |
| C21 | C26 | O7 | 111.5° | 109.5° |
| C21 | C26 | C27 | 116.5° | 109.4° |
| C21 | C26 | H44 | 106.0° | 109.5° |
| C23 | C22 | H35 | 105.6° | 109.5° |
| C23 | C22 | H36 | 105.6° | 109.5° |
| C22 | C23 | C24 | 114.9° | 109.5° |
| C22 | C23 | C25 | 120.8° | 109.5° |
| C22 | C23 | H37 | 103.1° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| C24 | C23 | C25 | 108.7° | 109.4° |
| C24 | C23 | H37 | 103.8° | 109.4° |
| C23 | C24 | H38 | 109.5° | 109.5° |
| C23 | C24 | H39 | 109.5° | 109.5° |
| C23 | C24 | H40 | 109.5° | 109.4° |
| C25 | C23 | H37 | 103.2° | 109.5° |
| C23 | C25 | H41 | 109.5° | 109.5° |
| C23 | C25 | H42 | 109.5° | 109.4° |
| C23 | C25 | H43 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.4° | 109.4° |
| H38 | C24 | H40 | 109.5° | 109.4° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| H41 | C25 | H42 | 109.5° | 109.5° |
| H41 | C25 | H43 | 109.4° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.5° |
| O7 | C26 | C27 | 108.3° | 109.5° |
| O7 | C26 | H44 | 107.9° | 109.5° |
| C26 | O7 | H45 | 109.5° | 114.0° |
| C27 | C26 | H44 | 106.3° | 109.4° |
| C26 | C27 | C28 | 109.2° | 109.5° |
| C26 | C27 | H46 | 109.5° | 109.4° |
| C26 | C27 | H47 | 109.5° | 109.5° |
| C28 | C27 | H46 | 109.6° | 109.5° |
| C28 | C27 | H47 | 109.5° | 109.5° |
| C27 | C28 | O8 | 119.4° | 120.0° |
| C27 | C28 | N7 | 117.7° | 120.0° |
| H46 | C27 | H47 | 109.4° | 109.5° |
| O8 | C28 | N7 | 122.3° | 120.0° |
| C29 | N7 | H48 | 119.8° | 120.0° |
| N7 | C29 | C30 | 114.4° | 109.5° |
| N7 | C29 | C31 | 111.7° | 109.5° |
| N7 | C29 | H49 | 108.0° | 109.5° |
| C29 | N7 | C28 | 120.5° | 120.0° |
| H48 | N7 | C28 | 119.8° | 120.0° |
| C30 | C29 | C31 | 108.2° | 109.5° |
| C30 | C29 | H49 | 107.1° | 109.4° |
| C29 | C30 | O9 | 121.1° | 119.9° |
| C29 | C30 | N8 | 117.4° | 120.1° |
| C31 | C29 | H49 | 107.1° | 109.4° |
| C29 | C31 | C32 | 110.8° | 109.5° |
| C29 | C31 | C33 | 111.8° | 109.5° |
| C29 | C31 | H50 | 107.4° | 109.5° |
| O9 | C30 | N8 | 121.4° | 120.0° |
| C32 | C31 | C33 | 110.7° | 109.5° |
| C32 | C31 | H50 | 107.8° | 109.4° |
| C31 | C32 | H51 | 109.5° | 109.4° |
| C31 | C32 | H52 | 109.4° | 109.5° |
| C31 | C32 | H53 | 109.5° | 109.5° |
| C33 | C31 | H50 | 108.1° | 109.4° |
| C31 | C33 | H54 | 109.5° | 109.5° |
| C31 | C33 | H55 | 109.5° | 109.5° |
| C31 | C33 | H56 | 109.5° | 109.4° |
| H51 | C32 | H52 | 109.5° | 109.4° |
| H51 | C32 | H53 | 109.4° | 109.5° |
| H52 | C32 | H53 | 109.5° | 109.5° |
| H54 | C33 | H55 | 109.5° | 109.5° |
| H54 | C33 | H56 | 109.5° | 109.5° |
| H55 | C33 | H56 | 109.4° | 109.5° |
| C34 | N8 | H57 | 119.0° | 120.1° |
| N8 | C34 | C35 | 114.8° | 109.5° |
| N8 | C34 | C36 | 110.2° | 109.4° |
| N8 | C34 | H58 | 107.9° | 109.4° |
| C34 | N8 | C30 | 122.0° | 120.1° |
| H57 | N8 | C30 | 119.0° | 119.9° |
| C35 | C34 | C36 | 109.4° | 109.5° |
| C35 | C34 | H58 | 107.1° | 109.5° |
| C34 | C35 | O10 | 121.3° | 120.0° |
| C34 | C35 | N9 | 116.0° | 120.0° |
| C36 | C34 | H58 | 107.1° | 109.5° |
| C34 | C36 | C37 | 113.7° | 109.5° |
| C34 | C36 | H59 | 108.4° | 109.5° |
| C34 | C36 | H60 | 108.4° | 109.4° |
| O10 | C35 | N9 | 122.6° | 120.0° |
| C37 | C36 | H59 | 108.4° | 109.5° |
| C37 | C36 | H60 | 108.4° | 109.5° |
| C36 | C37 | S1 | 110.9° | 109.5° |
| C36 | C37 | H61 | 109.1° | 109.5° |
| C36 | C37 | H62 | 109.1° | 109.4° |
| H59 | C36 | H60 | 109.5° | 109.5° |
| S1 | C37 | H61 | 109.1° | 109.5° |
| S1 | C37 | H62 | 109.1° | 109.5° |
| C37 | S1 | C38 | 105.5° | 103.0° |
| H61 | C37 | H62 | 109.5° | 109.4° |
| S1 | C38 | H63 | 109.5° | 109.5° |
| S1 | C38 | H64 | 109.5° | 109.5° |
| S1 | C38 | H65 | 109.5° | 109.5° |
| H63 | C38 | H64 | 109.5° | 109.5° |
| H63 | C38 | H65 | 109.5° | 109.4° |
| H64 | C38 | H65 | 109.5° | 109.4° |
| C39 | N9 | H66 | 119.0° | 120.0° |
| N9 | C39 | C40 | 114.4° | 109.5° |
| N9 | C39 | C41 | 110.0° | 109.4° |
| N9 | C39 | H67 | 106.3° | 109.5° |
| C39 | N9 | C35 | 122.0° | 120.0° |
| H66 | N9 | C35 | 119.0° | 120.0° |
| C40 | C39 | C41 | 114.3° | 109.5° |
| C40 | C39 | H67 | 105.3° | 109.5° |
| C39 | C40 | O11 | 120.0° | 120.0° |
| C39 | C40 | N12 | 119.1° | 120.0° |
| C41 | C39 | H67 | 105.6° | 109.5° |
| C39 | C41 | C42 | 112.3° | 109.5° |
| C39 | C41 | H68 | 108.7° | 109.5° |
| C39 | C41 | H69 | 108.8° | 109.4° |
| O11 | C40 | N12 | 120.8° | 120.0° |
| C42 | C41 | H68 | 108.7° | 109.5° |
| C42 | C41 | H69 | 108.8° | 109.5° |
| C41 | C42 | N10 | 122.9° | 126.0° |
| C41 | C42 | C43 | 130.6° | 126.0° |
| H68 | C41 | H69 | 109.5° | 109.5° |
| N10 | C42 | C43 | 106.4° | 108.0° |
| C42 | N10 | C44 | 109.1° | 109.3° |
| C42 | N10 | H70 | 125.5° | 125.4° |
| C42 | C43 | N11 | 107.0° | 106.9° |
| C42 | C43 | H71 | 126.5° | 126.6° |
| C44 | N10 | H70 | 125.5° | 125.4° |
| N10 | C44 | N11 | 108.4° | 108.7° |
| N10 | C44 | H72 | 125.8° | 125.6° |
| N11 | C43 | H71 | 126.5° | 126.5° |
| C43 | N11 | C44 | 109.1° | 107.1° |
| C43 | N11 | H73 | 125.4° | 126.5° |
| N11 | C44 | H72 | 125.8° | 125.6° |
| C44 | N11 | H73 | 125.4° | 126.4° |
| C45 | N12 | C49 | 107.6° | 108.7° |
| N12 | C45 | C46 | 115.2° | 109.9° |
| N12 | C45 | C47 | 101.5° | 107.3° |
| N12 | C45 | H74 | 109.2° | 109.9° |
| C45 | N12 | C40 | 118.5° | 125.7° |
| N12 | C49 | C48 | 101.6° | 104.9° |
| N12 | C49 | H79 | 111.4° | 110.3° |
| N12 | C49 | H80 | 111.4° | 110.4° |
| C49 | N12 | C40 | 132.7° | 125.6° |
| C46 | C45 | C47 | 114.4° | 109.9° |
| C46 | C45 | H74 | 108.1° | 109.9° |
| C45 | C46 | O12 | 122.8° | 120.0° |
| C45 | C46 | O13 | 120.1° | 120.0° |
| C47 | C45 | H74 | 108.2° | 110.0° |
| C45 | C47 | C48 | 102.6° | 102.9° |
| C45 | C47 | H75 | 111.2° | 110.8° |
| C45 | C47 | H76 | 111.2° | 110.7° |
| O12 | C46 | O13 | 117.1° | 120.0° |
| C46 | O13 | H81 | 109.5° | 117.0° |
| C48 | C47 | H75 | 111.2° | 110.7° |
| C48 | C47 | H76 | 111.2° | 110.7° |
| C47 | C48 | C49 | 105.3° | 101.7° |
| C47 | C48 | H77 | 110.5° | 111.0° |
| C47 | C48 | H78 | 110.5° | 111.0° |
| H75 | C47 | H76 | 109.5° | 110.8° |
| C49 | C48 | H77 | 110.5° | 111.1° |
| C49 | C48 | H78 | 110.5° | 110.8° |
| C48 | C49 | H79 | 111.4° | 110.4° |
| C48 | C49 | H80 | 111.4° | 110.2° |
| H77 | C48 | H78 | 109.5° | 110.9° |
| H79 | C49 | H80 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.4° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 10.2° | 0.0° |
| O1 | C1 | N1 | H4 | 169.8° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 170.5° | 179.7° |
| C2 | C1 | N1 | H4 | 9.6° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.4° | 179.8° |
| H2 | C2 | C1 | N1 | 60.6° | 59.7° |
| H3 | C2 | C1 | N1 | 59.4° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 121.1° | 120.0° |
| N1 | C3 | C4 | H5 | 119.8° | 120.0° |
| N1 | C3 | C5 | H5 | 118.7° | 120.0° |
| N1 | C3 | C4 | O2 | 26.7° | 27.6° |
| N1 | C3 | C5 | H6 | 180.0° | 64.6° |
| N1 | C3 | C5 | H7 | 60.0° | 175.4° |
| N1 | C3 | C5 | H8 | 60.0° | 55.3° |
| N1 | C3 | C4 | N2 | 153.1° | 152.4° |
| H4 | N1 | C3 | C4 | 118.0° | 25.0° |
| H4 | N1 | C3 | C5 | 4.7° | 95.0° |
| H4 | N1 | C3 | H5 | 122.9° | 145.0° |
| C4 | C3 | C5 | H5 | 118.8° | 120.1° |
| C3 | C4 | O2 | N2 | 179.8° | 180.0° |
| C4 | C3 | C5 | H6 | 57.5° | 55.4° |
| C4 | C3 | C5 | H7 | 177.5° | 64.6° |
| C4 | C3 | C5 | H8 | 62.5° | 175.3° |
| C3 | C4 | N2 | C6 | 162.2° | 174.6° |
| C3 | C4 | N2 | C10 | 16.5° | 5.1° |
| C4 | C3 | N1 | C1 | 62.1° | 155.0° |
| C5 | C3 | C4 | O2 | 94.4° | 92.4° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H8 | 120.0° | 120.0° |
| C3 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C3 | N1 | C1 | 175.3° | 85.0° |
| C5 | C3 | C4 | N2 | 85.8° | 87.6° |
| H5 | C3 | C4 | O2 | 146.5° | 147.6° |
| H5 | C3 | C5 | H6 | 61.3° | 175.4° |
| H5 | C3 | C5 | H7 | 58.7° | 55.4° |
| H5 | C3 | C5 | H8 | 178.7° | 64.6° |
| H5 | C3 | N1 | C1 | 57.0° | 35.0° |
| H5 | C3 | C4 | N2 | 33.3° | 32.4° |
| O2 | C4 | N2 | C6 | 18.1° | 5.4° |
| O2 | C4 | N2 | C10 | 163.3° | 174.9° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| C6 | N2 | C10 | C4 | 178.7° | 179.7° |
| N2 | C6 | C7 | C8 | 113.9° | 117.8° |
| N2 | C6 | C7 | H9 | 124.0° | 121.0° |
| N2 | C6 | C8 | H9 | 119.2° | 119.5° |
| N2 | C6 | C7 | O3 | 30.5° | 0.0° |
| N2 | C6 | C8 | C9 | 24.1° | 22.2° |
| N2 | C6 | C8 | H10 | 143.4° | 140.5° |
| N2 | C6 | C8 | H11 | 95.3° | 96.2° |
| C6 | N2 | C10 | C9 | 16.8° | 24.5° |
| C6 | N2 | C10 | H14 | 102.2° | 94.5° |
| C6 | N2 | C10 | H15 | 135.8° | 143.2° |
| N2 | C6 | C7 | N3 | 148.8° | 180.0° |
| C10 | N2 | C6 | C7 | 113.9° | 120.7° |
| C10 | N2 | C6 | C8 | 4.6° | 1.3° |
| C10 | N2 | C6 | H9 | 123.0° | 118.3° |
| N2 | C10 | C9 | C8 | 30.9° | 37.3° |
| N2 | C10 | C9 | H14 | 119.1° | 118.9° |
| N2 | C10 | C9 | H15 | 119.0° | 118.7° |
| N2 | C10 | C9 | H12 | 88.1° | 80.8° |
| N2 | C10 | C9 | H13 | 149.9° | 155.3° |
| N2 | C10 | H14 | H15 | 122.8° | 122.2° |
| C7 | C6 | C8 | H9 | 121.8° | 121.1° |
| C6 | C7 | O3 | N3 | 179.3° | 180.0° |
| C7 | C6 | C8 | C9 | 94.9° | 97.2° |
| C7 | C6 | C8 | H10 | 24.5° | 21.1° |
| C7 | C6 | C8 | H11 | 145.8° | 144.4° |
| C6 | C7 | N3 | C11 | 176.4° | 180.0° |
| C6 | C7 | N3 | H16 | 3.6° | 0.0° |
| C7 | C6 | N2 | C4 | 65.1° | 59.6° |
| C8 | C6 | C7 | O3 | 83.4° | 117.8° |
| C6 | C8 | C9 | H10 | 119.3° | 118.3° |
| C6 | C8 | C9 | H11 | 119.3° | 118.4° |
| C6 | C8 | H10 | H11 | 122.0° | 123.3° |
| C6 | C8 | C9 | C10 | 34.6° | 35.7° |
| C6 | C8 | C9 | H12 | 84.4° | 82.6° |
| C6 | C8 | C9 | H13 | 153.7° | 153.6° |
| C8 | C6 | N2 | C4 | 176.5° | 179.0° |
| C8 | C6 | C7 | N3 | 97.3° | 62.2° |
| H9 | C6 | C7 | O3 | 154.5° | 121.0° |
| H9 | C6 | C8 | C9 | 143.3° | 141.7° |
| H9 | C6 | C8 | H10 | 97.4° | 100.0° |
| H9 | C6 | C8 | H11 | 24.0° | 23.3° |
| H9 | C6 | N2 | C4 | 58.0° | 61.4° |
| H9 | C6 | C7 | N3 | 24.8° | 59.0° |
| O3 | C7 | N3 | C11 | 4.3° | 0.0° |
| O3 | C7 | N3 | H16 | 175.7° | 180.0° |
| C9 | C8 | H10 | H11 | 121.9° | 123.3° |
| C8 | C9 | C10 | H12 | 119.0° | 118.2° |
| C8 | C9 | C10 | H13 | 119.0° | 118.0° |
| C8 | C9 | H12 | H13 | 122.7° | 123.9° |
| C8 | C9 | C10 | H14 | 88.2° | 81.5° |
| C8 | C9 | C10 | H15 | 149.9° | 156.0° |
| H10 | C8 | C9 | C10 | 153.9° | 154.0° |
| H10 | C8 | C9 | H12 | 34.9° | 35.7° |
| H10 | C8 | C9 | H13 | 87.0° | 88.1° |
| H11 | C8 | C9 | C10 | 84.7° | 82.7° |
| H11 | C8 | C9 | H12 | 156.2° | 159.0° |
| H11 | C8 | C9 | H13 | 34.3° | 35.2° |
| C10 | C9 | H12 | H13 | 122.8° | 123.9° |
| C9 | C10 | H14 | H15 | 122.8° | 122.4° |
| C9 | C10 | N2 | C4 | 161.9° | 155.8° |
| H12 | C9 | C10 | H14 | 152.8° | 160.3° |
| H12 | C9 | C10 | H15 | 30.9° | 37.9° |
| H13 | C9 | C10 | H14 | 30.9° | 36.5° |
| H13 | C9 | C10 | H15 | 91.0° | 86.0° |
| H14 | C10 | N2 | C4 | 79.1° | 85.2° |
| H15 | C10 | N2 | C4 | 42.8° | 37.1° |
| C11 | N3 | H16 | C7 | 180.0° | 180.0° |
| N3 | C11 | C12 | C13 | 121.0° | 120.1° |
| N3 | C11 | C12 | H17 | 121.9° | 120.0° |
| N3 | C11 | C13 | H17 | 120.2° | 120.0° |
| N3 | C11 | C12 | O4 | 36.5° | 0.0° |
| N3 | C11 | C13 | C14 | 85.1° | 64.9° |
| N3 | C11 | C13 | H18 | 36.0° | 55.0° |
| N3 | C11 | C13 | H19 | 153.8° | 175.0° |
| N3 | C11 | C12 | N5 | 145.8° | 180.0° |
| H16 | N3 | C11 | C12 | 89.6° | 25.0° |
| H16 | N3 | C11 | C13 | 29.3° | 95.0° |
| H16 | N3 | C11 | H17 | 149.1° | 145.0° |
| C12 | C11 | C13 | H17 | 116.9° | 120.0° |
| C11 | C12 | O4 | N5 | 177.5° | 180.0° |
| C12 | C11 | C13 | C14 | 152.0° | 175.0° |
| C12 | C11 | C13 | H18 | 86.9° | 65.0° |
| C12 | C11 | C13 | H19 | 30.9° | 55.0° |
| C11 | C12 | N5 | C16 | 172.4° | 180.0° |
| C11 | C12 | N5 | H24 | 7.5° | 0.0° |
| C12 | C11 | N3 | C7 | 90.4° | 155.0° |
| C13 | C11 | C12 | O4 | 84.5° | 120.1° |
| C11 | C13 | C14 | H18 | 121.1° | 119.9° |
| C11 | C13 | C14 | H19 | 121.1° | 120.1° |
| C11 | C13 | H18 | H19 | 116.5° | 120.0° |
| C11 | C13 | C14 | C15 | 164.3° | 180.0° |
| C11 | C13 | C14 | H20 | 75.6° | 60.0° |
| C11 | C13 | C14 | H21 | 44.1° | 59.9° |
| C13 | C11 | N3 | C7 | 150.6° | 85.0° |
| C13 | C11 | C12 | N5 | 93.2° | 60.0° |
| H17 | C11 | C12 | O4 | 158.4° | 120.0° |
| H17 | C11 | C13 | C14 | 35.1° | 55.0° |
| H17 | C11 | C13 | H18 | 156.2° | 175.0° |
| H17 | C11 | C13 | H19 | 86.0° | 65.0° |
| H17 | C11 | N3 | C7 | 30.9° | 35.0° |
| H17 | C11 | C12 | N5 | 23.9° | 60.0° |
| O4 | C12 | N5 | C16 | 5.2° | 0.0° |
| O4 | C12 | N5 | H24 | 174.8° | 179.9° |
| C14 | C13 | H18 | H19 | 116.6° | 120.0° |
| C13 | C14 | C15 | H20 | 120.1° | 120.0° |
| C13 | C14 | C15 | H21 | 120.1° | 120.0° |
| C13 | C14 | H20 | H21 | 119.7° | 119.9° |
| C13 | C14 | C15 | O5 | 24.8° | 0.0° |
| C13 | C14 | C15 | N4 | 153.0° | 180.0° |
| H18 | C13 | C14 | C15 | 43.2° | 60.0° |
| H18 | C13 | C14 | H20 | 163.3° | 179.9° |
| H18 | C13 | C14 | H21 | 76.9° | 60.0° |
| H19 | C13 | C14 | C15 | 74.7° | 60.0° |
| H19 | C13 | C14 | H20 | 45.4° | 60.1° |
| H19 | C13 | C14 | H21 | 165.2° | NaN° |
| C15 | C14 | H20 | H21 | 119.7° | 120.0° |
| C14 | C15 | O5 | N4 | 177.7° | 180.0° |
| C14 | C15 | N4 | H22 | 177.7° | 0.0° |
| C14 | C15 | N4 | H23 | 2.3° | 180.0° |
| H20 | C14 | C15 | O5 | 95.3° | 120.0° |
| H20 | C14 | C15 | N4 | 86.9° | 60.0° |
| H21 | C14 | C15 | O5 | 144.9° | 120.0° |
| H21 | C14 | C15 | N4 | 32.9° | 60.0° |
| O5 | C15 | N4 | H22 | 0.0° | 180.0° |
| O5 | C15 | N4 | H23 | 180.0° | 0.0° |
| C15 | N4 | H22 | H23 | 180.0° | 180.0° |
| C16 | N5 | H24 | C12 | 180.0° | 179.9° |
| N5 | C16 | C17 | C18 | 125.7° | 120.1° |
| N5 | C16 | C17 | H25 | 117.6° | 119.9° |
| N5 | C16 | C18 | H25 | 120.0° | 120.0° |
| N5 | C16 | C17 | O6 | 75.6° | 18.8° |
| N5 | C16 | C18 | C19 | 173.4° | 64.0° |
| N5 | C16 | C18 | C20 | 63.6° | 56.0° |
| N5 | C16 | C18 | H26 | 55.1° | 176.0° |
| N5 | C16 | C17 | N6 | 114.1° | 161.3° |
| H24 | N5 | C16 | C17 | 40.6° | 25.1° |
| H24 | N5 | C16 | C18 | 83.1° | 94.9° |
| H24 | N5 | C16 | H25 | 157.8° | 145.0° |
| C17 | C16 | C18 | H25 | 117.2° | 120.0° |
| C16 | C17 | O6 | N6 | 169.4° | 179.9° |
| C17 | C16 | C18 | C19 | 50.7° | 176.0° |
| C17 | C16 | C18 | C20 | 173.7° | 64.0° |
| C17 | C16 | C18 | H26 | 67.6° | 56.0° |
| C16 | C17 | N6 | C21 | 171.0° | 175.7° |
| C16 | C17 | N6 | H33 | 9.0° | 4.3° |
| C17 | C16 | N5 | C12 | 139.4° | 155.0° |
| C18 | C16 | C17 | O6 | 50.1° | 101.3° |
| C16 | C18 | C19 | C20 | 124.0° | 120.0° |
| C16 | C18 | C19 | H26 | 117.8° | 120.0° |
| C16 | C18 | C20 | H26 | 118.2° | 120.0° |
| C16 | C18 | C19 | H27 | 180.0° | 66.7° |
| C16 | C18 | C19 | H28 | 60.0° | 173.3° |
| C16 | C18 | C19 | H29 | 60.0° | 53.4° |
| C16 | C18 | C20 | H30 | 180.0° | 60.0° |
| C16 | C18 | C20 | H31 | 60.0° | 180.0° |
| C16 | C18 | C20 | H32 | 60.0° | 60.0° |
| C18 | C16 | C17 | N6 | 120.2° | 78.6° |
| C18 | C16 | N5 | C12 | 96.9° | 85.0° |
| H25 | C16 | C17 | O6 | 166.8° | 138.7° |
| H25 | C16 | C18 | C19 | 66.5° | 56.0° |
| H25 | C16 | C18 | C20 | 56.5° | 176.0° |
| H25 | C16 | C18 | H26 | 175.1° | 64.0° |
| H25 | C16 | C17 | N6 | 3.4° | 41.4° |
| H25 | C16 | N5 | C12 | 22.2° | 35.0° |
| O6 | C17 | N6 | C21 | 19.1° | 4.4° |
| O6 | C17 | N6 | H33 | 160.9° | 175.6° |
| C19 | C18 | C20 | H26 | 118.2° | 120.0° |
| C18 | C19 | H27 | H28 | 120.0° | 120.0° |
| C18 | C19 | H27 | H29 | 120.0° | 120.1° |
| C18 | C19 | H28 | H29 | 120.0° | 120.0° |
| C19 | C18 | C20 | H30 | 56.4° | 180.0° |
| C19 | C18 | C20 | H31 | 63.6° | 60.0° |
| C19 | C18 | C20 | H32 | 176.4° | 60.0° |
| C20 | C18 | C19 | H27 | 56.0° | 53.3° |
| C20 | C18 | C19 | H28 | 176.1° | 66.7° |
| C20 | C18 | C19 | H29 | 63.9° | 173.4° |
| C18 | C20 | H30 | H31 | 120.0° | 120.0° |
| C18 | C20 | H30 | H32 | 120.0° | 120.0° |
| C18 | C20 | H31 | H32 | 120.0° | 120.0° |
| H26 | C18 | C19 | H27 | 62.2° | 173.3° |
| H26 | C18 | C19 | H28 | 57.8° | 53.3° |
| H26 | C18 | C19 | H29 | 177.8° | 66.6° |
| H26 | C18 | C20 | H30 | 61.9° | 60.0° |
| H26 | C18 | C20 | H31 | 178.1° | 60.0° |
| H26 | C18 | C20 | H32 | 58.2° | 180.0° |
| H27 | C19 | H28 | H29 | 120.0° | 120.0° |
| H30 | C20 | H31 | H32 | 120.0° | 119.9° |
| C21 | N6 | H33 | C17 | 180.0° | 180.0° |
| N6 | C21 | C22 | C26 | 125.7° | 120.0° |
| N6 | C21 | C22 | H34 | 117.1° | 120.0° |
| N6 | C21 | C26 | H34 | 118.2° | 120.0° |
| N6 | C21 | C22 | C23 | 78.2° | 65.0° |
| N6 | C21 | C22 | H35 | 43.9° | 55.0° |
| N6 | C21 | C22 | H36 | 159.8° | 175.0° |
| N6 | C21 | C26 | O7 | 44.4° | 59.9° |
| N6 | C21 | C26 | C27 | 80.6° | 60.1° |
| N6 | C21 | C26 | H44 | 161.4° | 180.0° |
| H33 | N6 | C21 | C22 | 72.6° | 95.0° |
| H33 | N6 | C21 | C26 | 54.0° | 25.0° |
| H33 | N6 | C21 | H34 | 171.2° | 145.0° |
| C22 | C21 | C26 | H34 | 117.4° | 120.0° |
| C21 | C22 | C23 | H35 | 122.0° | 120.0° |
| C21 | C22 | C23 | H36 | 122.0° | 120.0° |
| C21 | C22 | H35 | H36 | 113.3° | 120.0° |
| C21 | C22 | C23 | C24 | 94.0° | 175.0° |
| C21 | C22 | C23 | C25 | 39.5° | 65.0° |
| C21 | C22 | C23 | H37 | 153.9° | 55.0° |
| C22 | C21 | C26 | O7 | 80.1° | 60.0° |
| C22 | C21 | C26 | C27 | 154.9° | 180.0° |
| C22 | C21 | C26 | H44 | 37.0° | 60.0° |
| C22 | C21 | N6 | C17 | 107.5° | 85.0° |
| C26 | C21 | C22 | C23 | 156.1° | 175.0° |
| C26 | C21 | C22 | H35 | 81.9° | 65.0° |
| C26 | C21 | C22 | H36 | 34.1° | 55.0° |
| C21 | C26 | O7 | C27 | 129.4° | 120.0° |
| C21 | C26 | O7 | H44 | 115.9° | 120.0° |
| C21 | C26 | C27 | H44 | 117.7° | 120.0° |
| C21 | C26 | O7 | H45 | 180.0° | 60.0° |
| C21 | C26 | C27 | C28 | 86.4° | 175.0° |
| C21 | C26 | C27 | H46 | 153.6° | 65.0° |
| C21 | C26 | C27 | H47 | 33.6° | 55.0° |
| C26 | C21 | N6 | C17 | 125.9° | 155.0° |
| H34 | C21 | C22 | C23 | 39.0° | 55.0° |
| H34 | C21 | C22 | H35 | 161.0° | 175.0° |
| H34 | C21 | C22 | H36 | 83.0° | 65.0° |
| H34 | C21 | C26 | O7 | 162.5° | 180.0° |
| H34 | C21 | C26 | C27 | 37.5° | 60.0° |
| H34 | C21 | C26 | H44 | 80.4° | 60.0° |
| H34 | C21 | N6 | C17 | 8.8° | 35.0° |
| C23 | C22 | H35 | H36 | 113.3° | 120.0° |
| C22 | C23 | C24 | C25 | 138.9° | 120.0° |
| C22 | C23 | C24 | H37 | 111.7° | 120.0° |
| C22 | C23 | C25 | H37 | 114.3° | 120.0° |
| C22 | C23 | C24 | H38 | 180.0° | 60.0° |
| C22 | C23 | C24 | H39 | 60.0° | 180.0° |
| C22 | C23 | C24 | H40 | 60.0° | 60.0° |
| C22 | C23 | C25 | H41 | 180.0° | 60.0° |
| C22 | C23 | C25 | H42 | 60.0° | 60.0° |
| C22 | C23 | C25 | H43 | 60.0° | 180.0° |
| H35 | C22 | C23 | C24 | 28.0° | 55.0° |
| H35 | C22 | C23 | C25 | 161.6° | 175.0° |
| H35 | C22 | C23 | H37 | 84.1° | 65.0° |
| H36 | C22 | C23 | C24 | 144.0° | 65.0° |
| H36 | C22 | C23 | C25 | 82.5° | 55.0° |
| H36 | C22 | C23 | H37 | 31.9° | 175.0° |
| C24 | C23 | C25 | H37 | 109.7° | 120.0° |
| C23 | C24 | H38 | H39 | 120.0° | 120.1° |
| C23 | C24 | H38 | H40 | 120.0° | 119.9° |
| C23 | C24 | H39 | H40 | 120.0° | 120.0° |
| C24 | C23 | C25 | H41 | 44.0° | 60.0° |
| C24 | C23 | C25 | H42 | 164.0° | 180.0° |
| C24 | C23 | C25 | H43 | 76.0° | 60.0° |
| C25 | C23 | C24 | H38 | 41.1° | 60.0° |
| C25 | C23 | C24 | H39 | 78.9° | 60.0° |
| C25 | C23 | C24 | H40 | 161.1° | 179.9° |
| C23 | C25 | H41 | H42 | 120.0° | 120.0° |
| C23 | C25 | H41 | H43 | 120.0° | 120.0° |
| C23 | C25 | H42 | H43 | 120.0° | 120.0° |
| H37 | C23 | C24 | H38 | 68.3° | 180.0° |
| H37 | C23 | C24 | H39 | 171.7° | 60.0° |
| H37 | C23 | C24 | H40 | 51.8° | 60.1° |
| H37 | C23 | C25 | H41 | 65.7° | 180.0° |
| H37 | C23 | C25 | H42 | 54.3° | 60.0° |
| H37 | C23 | C25 | H43 | 174.3° | 60.0° |
| H38 | C24 | H39 | H40 | 120.0° | 119.9° |
| H41 | C25 | H42 | H43 | 120.0° | 120.0° |
| O7 | C26 | C27 | H44 | 115.7° | 120.0° |
| O7 | C26 | C27 | C28 | 147.0° | 65.0° |
| O7 | C26 | C27 | H46 | 27.0° | 55.0° |
| O7 | C26 | C27 | H47 | 93.0° | 175.0° |
| C27 | C26 | O7 | H45 | 50.6° | 60.0° |
| C26 | C27 | C28 | H46 | 120.0° | 119.9° |
| C26 | C27 | C28 | H47 | 120.0° | 120.0° |
| C26 | C27 | H46 | H47 | 120.1° | 120.0° |
| C26 | C27 | C28 | O8 | 89.8° | 0.1° |
| C26 | C27 | C28 | N7 | 81.5° | 180.0° |
| H44 | C26 | O7 | H45 | 64.1° | 180.0° |
| H44 | C26 | C27 | C28 | 31.3° | 55.0° |
| H44 | C26 | C27 | H46 | 88.6° | 175.0° |
| H44 | C26 | C27 | H47 | 151.3° | 65.0° |
| C28 | C27 | H46 | H47 | 120.1° | 120.0° |
| C27 | C28 | O8 | N7 | 170.9° | 179.9° |
| C27 | C28 | N7 | C29 | 180.0° | 180.0° |
| C27 | C28 | N7 | H48 | 0.1° | 0.1° |
| H46 | C27 | C28 | O8 | 150.3° | 120.0° |
| H46 | C27 | C28 | N7 | 38.4° | 60.1° |
| H47 | C27 | C28 | O8 | 30.2° | 120.0° |
| H47 | C27 | C28 | N7 | 158.5° | 60.0° |
| O8 | C28 | N7 | C29 | 8.9° | 0.1° |
| O8 | C28 | N7 | H48 | 171.1° | 180.0° |
| C29 | N7 | H48 | C28 | 180.0° | 180.0° |
| N7 | C29 | C30 | C31 | 125.2° | 120.1° |
| N7 | C29 | C30 | H49 | 119.6° | 120.0° |
| N7 | C29 | C31 | H49 | 118.0° | 120.0° |
| N7 | C29 | C30 | O9 | 61.1° | 18.0° |
| N7 | C29 | C31 | C32 | 176.9° | 63.5° |
| N7 | C29 | C31 | C33 | 52.9° | 56.5° |
| N7 | C29 | C31 | H50 | 65.5° | 176.5° |
| N7 | C29 | C30 | N8 | 121.5° | 162.0° |
| H48 | N7 | C29 | C30 | 47.5° | 25.0° |
| H48 | N7 | C29 | C31 | 75.8° | 95.0° |
| H48 | N7 | C29 | H49 | 166.7° | 145.0° |
| C30 | C29 | C31 | H49 | 115.2° | 119.9° |
| C29 | C30 | O9 | N8 | 177.3° | 180.0° |
| C30 | C29 | C31 | C32 | 56.3° | 176.4° |
| C30 | C29 | C31 | C33 | 179.7° | 63.5° |
| C30 | C29 | C31 | H50 | 61.3° | 56.4° |
| C29 | C30 | N8 | C34 | 176.3° | 176.0° |
| C29 | C30 | N8 | H57 | 3.7° | 4.0° |
| C30 | C29 | N7 | C28 | 132.4° | 155.0° |
| C31 | C29 | C30 | O9 | 64.1° | 102.1° |
| C29 | C31 | C32 | C33 | 124.6° | 120.0° |
| C29 | C31 | C32 | H50 | 117.3° | 120.1° |
| C29 | C31 | C33 | H50 | 118.0° | 120.0° |
| C29 | C31 | C32 | H51 | 180.0° | 66.6° |
| C29 | C31 | C32 | H52 | 60.0° | 173.4° |
| C29 | C31 | C32 | H53 | 60.0° | 53.4° |
| C29 | C31 | C33 | H54 | 180.0° | 60.0° |
| C29 | C31 | C33 | H55 | 60.0° | 180.0° |
| C29 | C31 | C33 | H56 | 60.0° | 60.0° |
| C31 | C29 | N7 | C28 | 104.2° | 85.0° |
| C31 | C29 | C30 | N8 | 113.3° | 78.0° |
| H49 | C29 | C30 | O9 | 179.3° | 138.0° |
| H49 | C29 | C31 | C32 | 58.9° | 56.5° |
| H49 | C29 | C31 | C33 | 65.1° | 176.5° |
| H49 | C29 | C31 | H50 | 176.5° | 63.5° |
| H49 | C29 | N7 | C28 | 13.3° | 35.0° |
| H49 | C29 | C30 | N8 | 1.9° | 41.9° |
| O9 | C30 | N8 | C34 | 6.3° | 3.9° |
| O9 | C30 | N8 | H57 | 173.7° | 176.1° |
| C32 | C31 | C33 | H50 | 117.9° | 119.9° |
| C31 | C32 | H51 | H52 | 120.0° | 120.0° |
| C31 | C32 | H51 | H53 | 120.0° | 120.0° |
| C31 | C32 | H52 | H53 | 120.0° | 120.0° |
| C32 | C31 | C33 | H54 | 55.9° | 180.0° |
| C32 | C31 | C33 | H55 | 64.1° | 60.0° |
| C32 | C31 | C33 | H56 | 175.9° | 60.0° |
| C33 | C31 | C32 | H51 | 55.4° | 53.4° |
| C33 | C31 | C32 | H52 | 175.4° | 66.6° |
| C33 | C31 | C32 | H53 | 64.6° | 173.4° |
| C31 | C33 | H54 | H55 | 120.0° | 120.0° |
| C31 | C33 | H54 | H56 | 120.0° | 120.0° |
| C31 | C33 | H55 | H56 | 120.0° | 120.0° |
| H50 | C31 | C32 | H51 | 62.7° | 173.3° |
| H50 | C31 | C32 | H52 | 57.3° | 53.3° |
| H50 | C31 | C32 | H53 | 177.3° | 66.7° |
| H50 | C31 | C33 | H54 | 62.0° | 60.1° |
| H50 | C31 | C33 | H55 | 178.0° | 60.0° |
| H50 | C31 | C33 | H56 | 58.0° | 180.0° |
| H51 | C32 | H52 | H53 | 120.0° | 120.0° |
| H54 | C33 | H55 | H56 | 120.0° | 120.0° |
| C34 | N8 | H57 | C30 | 180.0° | 180.0° |
| N8 | C34 | C35 | C36 | 124.5° | 120.0° |
| N8 | C34 | C35 | H58 | 119.7° | 120.0° |
| N8 | C34 | C36 | H58 | 117.1° | 120.0° |
| N8 | C34 | C35 | O10 | 35.4° | 0.0° |
| N8 | C34 | C36 | C37 | 30.3° | 65.0° |
| N8 | C34 | C36 | H59 | 90.4° | 55.0° |
| N8 | C34 | C36 | H60 | 150.9° | 175.0° |
| N8 | C34 | C35 | N9 | 147.0° | 180.0° |
| H57 | N8 | C34 | C35 | 57.3° | 25.0° |
| H57 | N8 | C34 | C36 | 66.8° | 95.0° |
| H57 | N8 | C34 | H58 | 176.6° | 145.0° |
| C35 | C34 | C36 | H58 | 115.8° | 120.0° |
| C34 | C35 | O10 | N9 | 177.5° | 180.0° |
| C35 | C34 | C36 | C37 | 157.4° | 175.0° |
| C35 | C34 | C36 | H59 | 36.8° | 65.0° |
| C35 | C34 | C36 | H60 | 82.0° | 55.0° |
| C34 | C35 | N9 | C39 | 177.7° | 179.9° |
| C34 | C35 | N9 | H66 | 2.3° | 0.1° |
| C35 | C34 | N8 | C30 | 122.7° | 155.0° |
| C36 | C34 | C35 | O10 | 89.2° | 119.9° |
| C34 | C36 | C37 | H59 | 120.6° | 120.1° |
| C34 | C36 | C37 | H60 | 120.6° | 120.0° |
| C34 | C36 | H59 | H60 | 118.1° | 119.9° |
| C34 | C36 | C37 | S1 | 132.5° | 180.0° |
| C34 | C36 | C37 | H61 | 12.3° | 59.9° |
| C34 | C36 | C37 | H62 | 107.3° | 60.0° |
| C36 | C34 | N8 | C30 | 113.2° | 85.0° |
| C36 | C34 | C35 | N9 | 88.5° | 60.0° |
| H58 | C34 | C35 | O10 | 155.1° | 120.0° |
| H58 | C34 | C36 | C37 | 86.8° | 54.9° |
| H58 | C34 | C36 | H59 | 152.6° | 175.0° |
| H58 | C34 | C36 | H60 | 33.8° | 65.0° |
| H58 | C34 | N8 | C30 | 3.4° | 35.0° |
| H58 | C34 | C35 | N9 | 27.3° | 60.0° |
| O10 | C35 | N9 | C39 | 0.0° | 0.0° |
| O10 | C35 | N9 | H66 | 179.9° | 179.9° |
| C37 | C36 | H59 | H60 | 118.1° | 120.0° |
| C36 | C37 | S1 | H61 | 120.2° | 120.0° |
| C36 | C37 | S1 | H62 | 120.2° | 120.0° |
| C36 | C37 | H61 | H62 | 119.4° | 120.0° |
| C36 | C37 | S1 | C38 | 70.6° | 180.0° |
| H59 | C36 | C37 | S1 | 106.9° | 60.0° |
| H59 | C36 | C37 | H61 | 132.9° | 180.0° |
| H59 | C36 | C37 | H62 | 13.3° | 60.0° |
| H60 | C36 | C37 | S1 | 11.9° | 60.0° |
| H60 | C36 | C37 | H61 | 108.3° | 60.0° |
| H60 | C36 | C37 | H62 | 132.1° | 180.0° |
| S1 | C37 | H61 | H62 | 119.4° | 120.0° |
| C37 | S1 | C38 | H63 | 180.0° | 60.0° |
| C37 | S1 | C38 | H64 | 60.0° | 60.1° |
| C37 | S1 | C38 | H65 | 60.0° | 180.0° |
| H61 | C37 | S1 | C38 | 169.2° | 60.0° |
| H62 | C37 | S1 | C38 | 49.6° | 60.0° |
| S1 | C38 | H63 | H64 | 120.0° | 120.1° |
| S1 | C38 | H63 | H65 | 120.0° | 120.0° |
| S1 | C38 | H64 | H65 | 120.0° | 120.0° |
| H63 | C38 | H64 | H65 | 120.0° | 119.9° |
| C39 | N9 | H66 | C35 | 180.0° | 179.9° |
| N9 | C39 | C40 | C41 | 128.2° | 119.9° |
| N9 | C39 | C40 | H67 | 116.3° | 120.1° |
| N9 | C39 | C41 | H67 | 114.3° | 120.1° |
| N9 | C39 | C40 | O11 | 15.3° | 0.0° |
| N9 | C39 | C41 | C42 | 129.5° | 65.1° |
| N9 | C39 | C41 | H68 | 9.1° | 55.0° |
| N9 | C39 | C41 | H69 | 110.1° | 175.0° |
| N9 | C39 | C40 | N12 | 161.1° | 180.0° |
| H66 | N9 | C39 | C40 | 105.7° | 24.9° |
| H66 | N9 | C39 | C41 | 24.6° | 95.1° |
| H66 | N9 | C39 | H67 | 138.5° | 144.9° |
| C40 | C39 | C41 | H67 | 115.3° | 120.0° |
| C39 | C40 | O11 | N12 | 176.3° | 180.0° |
| C40 | C39 | C41 | C42 | 100.2° | 175.0° |
| C40 | C39 | C41 | H68 | 139.4° | 65.0° |
| C40 | C39 | C41 | H69 | 20.2° | 55.0° |
| C39 | C40 | N12 | C45 | 146.4° | 180.0° |
| C39 | C40 | N12 | C49 | 48.1° | 0.2° |
| C40 | C39 | N9 | C35 | 74.3° | 155.0° |
| C41 | C39 | C40 | O11 | 143.5° | 120.0° |
| C39 | C41 | C42 | H68 | 120.4° | 120.0° |
| C39 | C41 | C42 | H69 | 120.4° | 119.9° |
| C39 | C41 | H68 | H69 | 118.7° | 119.9° |
| C39 | C41 | C42 | N10 | 123.4° | 95.1° |
| C39 | C41 | C42 | C43 | 52.0° | 85.3° |
| C41 | C39 | N9 | C35 | 155.4° | 85.1° |
| C41 | C39 | C40 | N12 | 32.9° | 60.0° |
| H67 | C39 | C40 | O11 | 101.0° | 120.0° |
| H67 | C39 | C41 | C42 | 15.1° | 55.0° |
| H67 | C39 | C41 | H68 | 105.3° | 175.1° |
| H67 | C39 | C41 | H69 | 135.6° | 65.0° |
| H67 | C39 | N9 | C35 | 41.5° | 35.0° |
| H67 | C39 | C40 | N12 | 82.6° | 60.0° |
| O11 | C40 | N12 | C45 | 37.3° | 0.0° |
| O11 | C40 | N12 | C49 | 128.2° | 179.7° |
| C42 | C41 | H68 | H69 | 118.7° | 120.0° |
| C41 | C42 | N10 | C43 | 176.4° | 179.7° |
| C41 | C42 | N10 | C44 | 178.0° | 180.0° |
| C41 | C42 | N10 | H70 | 2.0° | 0.1° |
| C41 | C42 | C43 | N11 | 177.6° | 180.0° |
| C41 | C42 | C43 | H71 | 2.4° | 0.0° |
| H68 | C41 | C42 | N10 | 116.2° | 25.0° |
| H68 | C41 | C42 | C43 | 68.4° | 154.7° |
| H69 | C41 | C42 | N10 | 3.0° | 145.0° |
| H69 | C41 | C42 | C43 | 172.5° | 34.6° |
| C42 | N10 | C44 | H70 | 180.0° | 179.9° |
| N10 | C42 | C43 | N11 | 1.6° | 0.3° |
| N10 | C42 | C43 | H71 | 178.4° | 179.7° |
| C42 | N10 | C44 | N11 | 0.9° | 0.2° |
| C42 | N10 | C44 | H72 | 179.1° | 180.0° |
| C43 | C42 | N10 | C44 | 1.6° | 0.3° |
| C43 | C42 | N10 | H70 | 178.4° | 179.8° |
| C42 | C43 | N11 | H71 | 180.0° | 180.0° |
| C42 | C43 | N11 | C44 | 1.1° | 0.1° |
| C42 | C43 | N11 | H73 | 178.9° | 180.0° |
| N10 | C44 | N11 | C43 | 0.1° | 0.0° |
| N10 | C44 | N11 | H72 | 180.0° | 179.8° |
| N10 | C44 | N11 | H73 | 179.9° | 179.8° |
| H70 | N10 | C44 | N11 | 179.1° | 179.9° |
| H70 | N10 | C44 | H72 | 1.0° | 0.0° |
| C43 | N11 | C44 | H73 | 180.0° | 179.9° |
| C43 | N11 | C44 | H72 | 179.9° | 179.9° |
| H71 | C43 | N11 | C44 | 178.9° | 179.8° |
| H71 | C43 | N11 | H73 | 1.0° | 0.0° |
| H72 | C44 | N11 | H73 | 0.1° | 0.0° |
| C45 | N12 | C49 | C40 | 166.6° | 179.8° |
| N12 | C45 | C46 | C47 | 117.1° | 117.8° |
| N12 | C45 | C46 | H74 | 122.4° | 121.0° |
| N12 | C45 | C47 | H74 | 114.8° | 119.5° |
| N12 | C45 | C46 | O12 | 124.8° | 0.0° |
| N12 | C45 | C46 | O13 | 55.1° | 180.0° |
| N12 | C45 | C47 | C48 | 34.7° | 22.2° |
| N12 | C45 | C47 | H75 | 84.2° | 96.2° |
| N12 | C45 | C47 | H76 | 153.6° | 140.5° |
| C45 | N12 | C49 | C48 | 40.1° | 23.8° |
| C45 | N12 | C49 | H79 | 78.6° | 142.8° |
| C45 | N12 | C49 | H80 | 158.8° | 94.9° |
| C49 | N12 | C45 | C46 | 172.6° | 118.6° |
| C49 | N12 | C45 | C47 | 48.5° | 0.8° |
| C49 | N12 | C45 | H74 | 65.5° | 120.4° |
| N12 | C49 | C48 | C47 | 15.6° | 36.8° |
| N12 | C49 | C48 | H79 | 118.7° | 118.9° |
| N12 | C49 | C48 | H80 | 118.7° | 118.9° |
| N12 | C49 | C48 | H77 | 103.7° | 154.9° |
| N12 | C49 | C48 | H78 | 134.9° | 81.3° |
| N12 | C49 | H79 | H80 | 123.7° | 122.3° |
| C46 | C45 | C47 | H74 | 120.5° | 121.1° |
| C45 | C46 | O12 | O13 | 179.9° | 180.0° |
| C46 | C45 | C47 | C48 | 159.4° | 141.6° |
| C46 | C45 | C47 | H75 | 40.5° | 23.2° |
| C46 | C45 | C47 | H76 | 81.7° | 100.1° |
| C45 | C46 | O13 | H81 | 179.9° | 180.0° |
| C46 | C45 | N12 | C40 | 3.8° | 61.6° |
| C47 | C45 | C46 | O12 | 7.7° | 117.8° |
| C47 | C45 | C46 | O13 | 172.2° | 62.2° |
| C45 | C47 | C48 | H75 | 118.9° | 118.4° |
| C45 | C47 | C48 | H76 | 118.9° | 118.3° |
| C45 | C47 | H75 | H76 | 123.2° | 123.3° |
| C45 | C47 | C48 | C49 | 11.5° | 35.4° |
| C45 | C47 | C48 | H77 | 130.9° | 153.6° |
| C45 | C47 | C48 | H78 | 107.8° | 82.5° |
| C47 | C45 | N12 | C40 | 120.3° | 178.9° |
| H74 | C45 | C46 | O12 | 112.8° | 121.0° |
| H74 | C45 | C46 | O13 | 67.3° | 59.1° |
| H74 | C45 | C47 | C48 | 80.1° | 97.3° |
| H74 | C45 | C47 | H75 | 161.0° | 144.3° |
| H74 | C45 | C47 | H76 | 38.8° | 21.0° |
| H74 | C45 | N12 | C40 | 125.6° | 59.3° |
| O12 | C46 | O13 | H81 | 0.0° | 0.1° |
| C48 | C47 | H75 | H76 | 123.2° | 123.2° |
| C47 | C48 | C49 | H77 | 119.3° | 118.2° |
| C47 | C48 | C49 | H78 | 119.3° | 118.1° |
| C47 | C48 | H77 | H78 | 121.9° | 123.9° |
| C47 | C48 | C49 | H79 | 103.1° | 155.6° |
| C47 | C48 | C49 | H80 | 134.3° | 82.1° |
| H75 | C47 | C48 | C49 | 107.4° | 83.0° |
| H75 | C47 | C48 | H77 | 12.0° | 35.2° |
| H75 | C47 | C48 | H78 | 133.3° | 159.0° |
| H76 | C47 | C48 | C49 | 130.4° | 153.7° |
| H76 | C47 | C48 | H77 | 110.2° | 88.1° |
| H76 | C47 | C48 | H78 | 11.1° | 35.8° |
| C49 | C48 | H77 | H78 | 122.0° | 123.7° |
| C48 | C49 | H79 | H80 | 123.7° | 122.1° |
| C48 | C49 | N12 | C40 | 126.5° | 155.9° |
| H77 | C48 | C49 | H79 | 137.6° | 86.2° |
| H77 | C48 | C49 | H80 | 15.0° | 36.1° |
| H78 | C48 | C49 | H79 | 16.2° | 37.6° |
| H78 | C48 | C49 | H80 | 106.4° | 159.8° |
| H79 | C49 | N12 | C40 | 114.8° | 37.0° |
| H80 | C49 | N12 | C40 | 7.8° | 85.3° |
