PRD_001194
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| 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 | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.46Å | 1.46Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | C8 | sing | 1.46Å | 1.46Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | O5 | sing | 1.43Å | 1.42Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| N5 | C11 | sing | 1.46Å | 1.46Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | O6 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | N6 | sing | 1.47Å | 1.46Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| N6 | C16 | sing | 1.37Å | 1.33Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C16 | N7 | sing | 1.33Å | 1.33Å | |
| C16 | N8 | doub | 1.33Å | 1.33Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| N7 | H28 | sing | 0.97Å | 1.00Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| N8 | H30 | sing | 0.97Å | 1.00Å | |
| O7 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | N9 | sing | 1.35Å | 1.46Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| N9 | C19 | sing | 1.46Å | 1.49Å | |
| N9 | H34 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | N10 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| C24 | O8 | doub | 1.21Å | 1.23Å | |
| N11 | C25 | sing | 1.47Å | 1.46Å | |
| N11 | C29 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | C27 | sing | 1.54Å | 1.53Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | O9 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.55Å | 1.49Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.55Å | 1.51Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| N12 | C30 | sing | 1.46Å | 1.46Å | |
| N12 | H52 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | C32 | sing | 1.53Å | 1.54Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | O10 | doub | 1.21Å | 1.23Å | |
| C32 | O11 | sing | 1.43Å | 1.43Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| O11 | H55 | sing | 0.97Å | 0.95Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H58 | sing | 1.09Å | 1.10Å | |
| N13 | C34 | sing | 1.46Å | 1.46Å | |
| N13 | H59 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | H60 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.23Å | |
| C36 | O13 | sing | 1.43Å | 1.41Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| O13 | H63 | sing | 0.97Å | 0.95Å | |
| N14 | C37 | sing | 1.46Å | 1.46Å | |
| N14 | H64 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | O14 | doub | 1.21Å | 1.23Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | H66 | sing | 1.09Å | 1.10Å | |
| C40 | C42 | sing | 1.53Å | 1.52Å | |
| C40 | H67 | sing | 1.09Å | 1.10Å | |
| C40 | H68 | sing | 1.09Å | 1.10Å | |
| C41 | H69 | sing | 1.09Å | 1.10Å | |
| C41 | H70 | sing | 1.09Å | 1.10Å | |
| C41 | H71 | sing | 1.09Å | 1.10Å | |
| C42 | H72 | sing | 1.09Å | 1.10Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| N15 | C43 | sing | 1.47Å | 1.46Å | |
| N15 | H75 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.52Å | |
| C43 | C45 | sing | 1.53Å | 1.55Å | |
| C43 | H76 | sing | 1.09Å | 1.10Å | |
| C44 | O15 | doub | 1.21Å | 1.24Å | |
| C44 | O16 | sing | 1.34Å | 1.23Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H77 | sing | 1.09Å | 1.10Å | |
| C46 | C48 | sing | 1.53Å | 1.51Å | |
| C46 | H78 | sing | 1.09Å | 1.10Å | |
| C46 | H79 | sing | 1.09Å | 1.10Å | |
| C47 | H80 | sing | 1.09Å | 1.10Å | |
| C47 | H81 | sing | 1.09Å | 1.10Å | |
| C47 | H82 | sing | 1.09Å | 1.10Å | |
| C48 | H83 | sing | 1.09Å | 1.10Å | |
| C48 | H84 | sing | 1.09Å | 1.10Å | |
| C48 | H85 | sing | 1.09Å | 1.10Å | |
| O16 | H86 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | N4 | sing | 1.35Å | 1.33Å | |
| C9 | N5 | sing | 1.35Å | 1.33Å | |
| C12 | N10 | sing | 1.35Å | 1.33Å | |
| C24 | N11 | sing | 1.35Å | 1.34Å | |
| C26 | N12 | sing | 1.35Å | 1.33Å | |
| C31 | N13 | sing | 1.35Å | 1.33Å | |
| C35 | N14 | sing | 1.35Å | 1.33Å | |
| C38 | N15 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.3° | 109.5° |
| N1 | C1 | C3 | 110.1° | 109.5° |
| N1 | C1 | H3 | 108.8° | 109.4° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | C3 | 110.5° | 109.5° |
| C2 | C1 | H3 | 107.9° | 109.5° |
| C1 | C2 | O1 | 120.6° | 120.0° |
| C1 | C2 | N2 | 117.1° | 120.0° |
| C3 | C1 | H3 | 108.1° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| O1 | C2 | N2 | 122.3° | 120.0° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| C4 | N2 | H7 | 120.0° | 120.0° |
| N2 | C4 | C5 | 110.7° | 109.5° |
| N2 | C4 | C6 | 111.8° | 109.5° |
| N2 | C4 | H8 | 108.2° | 109.5° |
| C4 | N2 | C2 | 120.0° | 120.0° |
| H7 | N2 | C2 | 120.0° | 120.0° |
| C5 | C4 | C6 | 111.4° | 109.4° |
| C5 | C4 | H8 | 107.4° | 109.5° |
| C4 | C5 | O2 | 120.6° | 120.0° |
| C4 | C5 | N4 | 116.6° | 120.0° |
| C6 | C4 | H8 | 107.2° | 109.5° |
| C4 | C6 | C7 | 112.9° | 109.4° |
| C4 | C6 | H9 | 108.6° | 109.5° |
| C4 | C6 | H10 | 108.6° | 109.5° |
| O2 | C5 | N4 | 122.8° | 119.9° |
| C7 | C6 | H9 | 108.6° | 109.4° |
| C7 | C6 | H10 | 108.6° | 109.5° |
| C6 | C7 | O3 | 120.7° | 120.0° |
| C6 | C7 | N3 | 116.5° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| O3 | C7 | N3 | 122.8° | 120.0° |
| C7 | N3 | H11 | 120.0° | 120.0° |
| C7 | N3 | H12 | 120.0° | 120.0° |
| H11 | N3 | H12 | 120.0° | 120.0° |
| C8 | N4 | H13 | 119.4° | 120.0° |
| N4 | C8 | C9 | 113.7° | 109.5° |
| N4 | C8 | C10 | 109.9° | 109.5° |
| N4 | C8 | H14 | 108.2° | 109.4° |
| C8 | N4 | C5 | 121.1° | 120.0° |
| H13 | N4 | C5 | 119.5° | 120.0° |
| C9 | C8 | C10 | 110.1° | 109.5° |
| C9 | C8 | H14 | 107.3° | 109.5° |
| C8 | C9 | O4 | 121.2° | 120.0° |
| C8 | C9 | N5 | 115.9° | 120.0° |
| C10 | C8 | H14 | 107.3° | 109.5° |
| C8 | C10 | O5 | 111.2° | 109.5° |
| C8 | C10 | H15 | 109.0° | 109.5° |
| C8 | C10 | H16 | 109.0° | 109.5° |
| O4 | C9 | N5 | 123.0° | 120.0° |
| O5 | C10 | H15 | 109.0° | 109.5° |
| O5 | C10 | H16 | 109.0° | 109.5° |
| C10 | O5 | H17 | 109.5° | 114.0° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| C11 | N5 | H18 | 119.4° | 120.0° |
| N5 | C11 | C12 | 110.2° | 109.5° |
| N5 | C11 | C13 | 110.5° | 109.5° |
| N5 | C11 | H19 | 109.3° | 109.5° |
| C11 | N5 | C9 | 121.2° | 120.0° |
| H18 | N5 | C9 | 119.4° | 120.0° |
| C12 | C11 | C13 | 110.2° | 109.5° |
| C12 | C11 | H19 | 108.4° | 109.5° |
| C11 | C12 | O6 | 120.3° | 120.0° |
| C11 | C12 | N10 | 116.6° | 119.9° |
| C13 | C11 | H19 | 108.3° | 109.4° |
| C11 | C13 | C14 | 112.5° | 109.5° |
| C11 | C13 | H20 | 108.7° | 109.5° |
| C11 | C13 | H21 | 108.7° | 109.4° |
| O6 | C12 | N10 | 123.1° | 120.0° |
| C14 | C13 | H20 | 108.7° | 109.5° |
| C14 | C13 | H21 | 108.7° | 109.5° |
| C13 | C14 | C15 | 108.9° | 109.4° |
| C13 | C14 | H22 | 109.6° | 109.4° |
| C13 | C14 | H23 | 109.6° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.4° |
| C15 | C14 | H22 | 109.6° | 109.5° |
| C15 | C14 | H23 | 109.6° | 109.5° |
| C14 | C15 | N6 | 112.2° | 109.5° |
| C14 | C15 | H24 | 108.8° | 109.5° |
| C14 | C15 | H25 | 108.8° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| N6 | C15 | H24 | 108.8° | 109.4° |
| N6 | C15 | H25 | 108.8° | 109.4° |
| C15 | N6 | C16 | 124.1° | 120.0° |
| C15 | N6 | H26 | 118.0° | 120.0° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| C16 | N6 | H26 | 117.9° | 119.9° |
| N6 | C16 | N7 | 120.2° | 120.0° |
| N6 | C16 | N8 | 120.0° | 120.0° |
| N7 | C16 | N8 | 119.9° | 120.0° |
| C16 | N7 | H27 | 120.0° | 120.0° |
| C16 | N7 | H28 | 120.0° | 120.1° |
| C16 | N8 | H29 | 120.0° | 120.0° |
| C16 | N8 | H30 | 120.0° | 120.0° |
| H27 | N7 | H28 | 120.0° | 120.0° |
| H29 | N8 | H30 | 120.0° | 119.9° |
| O7 | C17 | C18 | 119.4° | 119.9° |
| O7 | C17 | N9 | 119.7° | 120.0° |
| C18 | C17 | N9 | 119.1° | 120.0° |
| C17 | C18 | H31 | 109.5° | 109.5° |
| C17 | C18 | H32 | 109.5° | 109.4° |
| C17 | C18 | H33 | 109.5° | 109.5° |
| C17 | N9 | C19 | 121.3° | 120.1° |
| C17 | N9 | H34 | 119.3° | 120.0° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| H31 | C18 | H33 | 109.4° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| C19 | N9 | H34 | 119.4° | 120.0° |
| N9 | C19 | C20 | 111.4° | 109.5° |
| N9 | C19 | H35 | 109.0° | 109.4° |
| N9 | C19 | H36 | 109.0° | 109.4° |
| C20 | C19 | H35 | 109.0° | 109.5° |
| C20 | C19 | H36 | 109.0° | 109.5° |
| C19 | C20 | C21 | 110.7° | 109.5° |
| C19 | C20 | H37 | 109.2° | 109.5° |
| C19 | C20 | H38 | 109.2° | 109.5° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| C21 | C20 | H37 | 109.1° | 109.5° |
| C21 | C20 | H38 | 109.1° | 109.5° |
| C20 | C21 | C22 | 111.9° | 109.5° |
| C20 | C21 | H39 | 108.9° | 109.5° |
| C20 | C21 | H40 | 108.9° | 109.5° |
| H37 | C20 | H38 | 109.5° | 109.4° |
| C22 | C21 | H39 | 108.9° | 109.5° |
| C22 | C21 | H40 | 108.9° | 109.4° |
| C21 | C22 | C23 | 113.2° | 109.5° |
| C21 | C22 | H41 | 108.5° | 109.5° |
| C21 | C22 | H42 | 108.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.4° |
| C23 | C22 | H41 | 108.6° | 109.5° |
| C23 | C22 | H42 | 108.5° | 109.4° |
| C22 | C23 | N10 | 111.4° | 109.5° |
| C22 | C23 | C24 | 109.9° | 109.5° |
| C22 | C23 | H43 | 107.7° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| N10 | C23 | C24 | 111.1° | 109.5° |
| N10 | C23 | H43 | 108.6° | 109.5° |
| C23 | N10 | H44 | 119.5° | 120.1° |
| C23 | N10 | C12 | 121.0° | 119.9° |
| C24 | C23 | H43 | 107.9° | 109.5° |
| C23 | C24 | O8 | 120.5° | 120.0° |
| C23 | C24 | N11 | 116.5° | 120.0° |
| H44 | N10 | C12 | 119.5° | 120.0° |
| O8 | C24 | N11 | 123.0° | 120.0° |
| C25 | N11 | C29 | 112.1° | 108.7° |
| N11 | C25 | C26 | 110.8° | 109.9° |
| N11 | C25 | C27 | 103.1° | 107.3° |
| N11 | C25 | H45 | 111.4° | 109.9° |
| C25 | N11 | C24 | 120.9° | 125.6° |
| N11 | C29 | C28 | 103.2° | 104.7° |
| N11 | C29 | H50 | 111.0° | 110.4° |
| N11 | C29 | H51 | 111.0° | 110.4° |
| C29 | N11 | C24 | 126.9° | 125.6° |
| C26 | C25 | C27 | 110.4° | 109.9° |
| C26 | C25 | H45 | 110.5° | 109.9° |
| C25 | C26 | O9 | 120.4° | 120.0° |
| C25 | C26 | N12 | 116.2° | 120.0° |
| C27 | C25 | H45 | 110.4° | 110.0° |
| C25 | C27 | C28 | 103.9° | 103.0° |
| C25 | C27 | H46 | 110.8° | 110.7° |
| C25 | C27 | H47 | 110.8° | 110.7° |
| O9 | C26 | N12 | 123.4° | 120.0° |
| C28 | C27 | H46 | 110.8° | 110.8° |
| C28 | C27 | H47 | 110.8° | 110.7° |
| C27 | C28 | C29 | 105.7° | 101.5° |
| C27 | C28 | H48 | 110.4° | 111.0° |
| C27 | C28 | H49 | 110.4° | 111.0° |
| H46 | C27 | H47 | 109.5° | 110.7° |
| C29 | C28 | H48 | 110.4° | 111.1° |
| C29 | C28 | H49 | 110.4° | 110.9° |
| C28 | C29 | H50 | 111.0° | 110.5° |
| C28 | C29 | H51 | 111.0° | 110.3° |
| H48 | C28 | H49 | 109.5° | 110.9° |
| H50 | C29 | H51 | 109.5° | 110.4° |
| C30 | N12 | H52 | 118.8° | 120.0° |
| N12 | C30 | C31 | 108.2° | 109.5° |
| N12 | C30 | C32 | 111.4° | 109.5° |
| N12 | C30 | H53 | 110.4° | 109.4° |
| C30 | N12 | C26 | 122.4° | 120.0° |
| H52 | N12 | C26 | 118.8° | 120.0° |
| C31 | C30 | C32 | 108.2° | 109.5° |
| C31 | C30 | H53 | 109.5° | 109.5° |
| C30 | C31 | O10 | 120.3° | 120.0° |
| C30 | C31 | N13 | 116.5° | 120.0° |
| C32 | C30 | H53 | 109.1° | 109.5° |
| C30 | C32 | O11 | 109.9° | 109.4° |
| C30 | C32 | C33 | 110.5° | 109.4° |
| C30 | C32 | H54 | 108.4° | 109.5° |
| O10 | C31 | N13 | 123.1° | 120.0° |
| O11 | C32 | C33 | 109.3° | 109.5° |
| O11 | C32 | H54 | 109.8° | 109.5° |
| C32 | O11 | H55 | 109.5° | 114.0° |
| C33 | C32 | H54 | 108.8° | 109.5° |
| C32 | C33 | H56 | 109.5° | 109.5° |
| C32 | C33 | H57 | 109.5° | 109.4° |
| C32 | C33 | H58 | 109.5° | 109.5° |
| H56 | C33 | H57 | 109.5° | 109.4° |
| H56 | C33 | H58 | 109.5° | 109.5° |
| H57 | C33 | H58 | 109.5° | 109.4° |
| C34 | N13 | H59 | 119.2° | 120.0° |
| N13 | C34 | C35 | 111.0° | 109.5° |
| N13 | C34 | C36 | 110.6° | 109.5° |
| N13 | C34 | H60 | 109.7° | 109.5° |
| C34 | N13 | C31 | 121.7° | 120.0° |
| H59 | N13 | C31 | 119.1° | 120.0° |
| C35 | C34 | C36 | 108.0° | 109.5° |
| C35 | C34 | H60 | 108.8° | 109.4° |
| C34 | C35 | O12 | 120.6° | 120.0° |
| C34 | C35 | N14 | 116.2° | 120.0° |
| C36 | C34 | H60 | 108.7° | 109.5° |
| C34 | C36 | O13 | 111.5° | 109.5° |
| C34 | C36 | H61 | 109.0° | 109.5° |
| C34 | C36 | H62 | 108.9° | 109.5° |
| O12 | C35 | N14 | 123.1° | 120.0° |
| O13 | C36 | H61 | 108.9° | 109.4° |
| O13 | C36 | H62 | 109.0° | 109.5° |
| C36 | O13 | H63 | 109.5° | 114.0° |
| H61 | C36 | H62 | 109.5° | 109.5° |
| C37 | N14 | H64 | 119.4° | 120.1° |
| N14 | C37 | C38 | 109.5° | 109.5° |
| N14 | C37 | C39 | 112.6° | 109.5° |
| N14 | C37 | H65 | 109.0° | 109.5° |
| C37 | N14 | C35 | 121.1° | 120.0° |
| H64 | N14 | C35 | 119.5° | 120.0° |
| C38 | C37 | C39 | 109.6° | 109.5° |
| C38 | C37 | H65 | 108.1° | 109.4° |
| C37 | C38 | O14 | 121.0° | 120.0° |
| C37 | C38 | N15 | 116.1° | 120.0° |
| C39 | C37 | H65 | 108.0° | 109.5° |
| C37 | C39 | C40 | 110.4° | 109.5° |
| C37 | C39 | C41 | 110.6° | 109.5° |
| C37 | C39 | H66 | 108.1° | 109.5° |
| O14 | C38 | N15 | 122.9° | 120.1° |
| C40 | C39 | C41 | 111.5° | 109.4° |
| C40 | C39 | H66 | 108.1° | 109.5° |
| C39 | C40 | C42 | 113.6° | 109.5° |
| C39 | C40 | H67 | 108.4° | 109.5° |
| C39 | C40 | H68 | 108.4° | 109.4° |
| C41 | C39 | H66 | 108.1° | 109.5° |
| C39 | C41 | H69 | 109.5° | 109.4° |
| C39 | C41 | H70 | 109.4° | 109.4° |
| C39 | C41 | H71 | 109.5° | 109.4° |
| C42 | C40 | H67 | 108.4° | 109.5° |
| C42 | C40 | H68 | 108.4° | 109.5° |
| C40 | C42 | H72 | 109.5° | 109.5° |
| C40 | C42 | H73 | 109.5° | 109.5° |
| C40 | C42 | H74 | 109.5° | 109.5° |
| H67 | C40 | H68 | 109.5° | 109.4° |
| H69 | C41 | H70 | 109.5° | 109.6° |
| H69 | C41 | H71 | 109.5° | 109.5° |
| H70 | C41 | H71 | 109.5° | 109.5° |
| H72 | C42 | H73 | 109.4° | 109.5° |
| H72 | C42 | H74 | 109.5° | 109.4° |
| H73 | C42 | H74 | 109.5° | 109.5° |
| C43 | N15 | H75 | 119.0° | 119.9° |
| N15 | C43 | C44 | 110.3° | 109.5° |
| N15 | C43 | C45 | 112.3° | 109.5° |
| N15 | C43 | H76 | 108.6° | 109.5° |
| C43 | N15 | C38 | 122.0° | 120.0° |
| H75 | N15 | C38 | 119.0° | 120.1° |
| C44 | C43 | C45 | 110.1° | 109.5° |
| C44 | C43 | H76 | 107.8° | 109.5° |
| C43 | C44 | O15 | 120.4° | 120.0° |
| C43 | C44 | O16 | 120.6° | 120.0° |
| C45 | C43 | H76 | 107.5° | 109.4° |
| C43 | C45 | C46 | 111.1° | 109.5° |
| C43 | C45 | C47 | 110.3° | 109.5° |
| C43 | C45 | H77 | 108.0° | 109.5° |
| O15 | C44 | O16 | 119.1° | 120.0° |
| C44 | O16 | H86 | 109.5° | 117.0° |
| C46 | C45 | C47 | 110.6° | 109.5° |
| C46 | C45 | H77 | 108.3° | 109.5° |
| C45 | C46 | C48 | 114.2° | 109.5° |
| C45 | C46 | H78 | 108.2° | 109.5° |
| C45 | C46 | H79 | 108.3° | 109.5° |
| C47 | C45 | H77 | 108.4° | 109.5° |
| C45 | C47 | H80 | 109.5° | 109.5° |
| C45 | C47 | H81 | 109.5° | 109.5° |
| C45 | C47 | H82 | 109.5° | 109.5° |
| C48 | C46 | H78 | 108.3° | 109.5° |
| C48 | C46 | H79 | 108.3° | 109.4° |
| C46 | C48 | H83 | 109.5° | 109.5° |
| C46 | C48 | H84 | 109.5° | 109.4° |
| C46 | C48 | H85 | 109.5° | 109.4° |
| H78 | C46 | H79 | 109.5° | 109.5° |
| H80 | C47 | H81 | 109.4° | 109.4° |
| H80 | C47 | H82 | 109.5° | 109.5° |
| H81 | C47 | H82 | 109.5° | 109.5° |
| H83 | C48 | H84 | 109.4° | 109.5° |
| H83 | C48 | H85 | 109.5° | 109.4° |
| H84 | C48 | H85 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 122.6° | 120.0° |
| N1 | C1 | C2 | H3 | 119.3° | 120.0° |
| N1 | C1 | C3 | H3 | 118.8° | 120.0° |
| N1 | C1 | C2 | O1 | 34.5° | 20.0° |
| N1 | C1 | C3 | H4 | 180.0° | 60.0° |
| N1 | C1 | C3 | H5 | 60.0° | 180.0° |
| N1 | C1 | C3 | H6 | 60.0° | 60.0° |
| N1 | C1 | C2 | N2 | 145.0° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 57.1° | 60.0° |
| H1 | N1 | C1 | H3 | 61.2° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 177.2° | 63.9° |
| H2 | N1 | C1 | H3 | 58.8° | 56.0° |
| C2 | C1 | C3 | H3 | 117.9° | 120.0° |
| C1 | C2 | O1 | N2 | 179.5° | 180.0° |
| C2 | C1 | C3 | H4 | 56.7° | 60.0° |
| C2 | C1 | C3 | H5 | 176.7° | 60.0° |
| C2 | C1 | C3 | H6 | 63.3° | 180.0° |
| C1 | C2 | N2 | C4 | 175.7° | 174.8° |
| C1 | C2 | N2 | H7 | 4.3° | 5.2° |
| C3 | C1 | C2 | O1 | 88.1° | 100.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | C2 | N2 | 92.4° | 80.0° |
| H3 | C1 | C2 | O1 | 153.9° | 140.0° |
| H3 | C1 | C3 | H4 | 61.2° | 180.0° |
| H3 | C1 | C3 | H5 | 58.8° | 60.0° |
| H3 | C1 | C3 | H6 | 178.8° | 60.0° |
| H3 | C1 | C2 | N2 | 25.6° | 40.0° |
| O1 | C2 | N2 | C4 | 4.8° | 5.3° |
| O1 | C2 | N2 | H7 | 175.2° | 174.7° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| C4 | N2 | H7 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 125.0° | 120.0° |
| N2 | C4 | C5 | H8 | 117.9° | 120.0° |
| N2 | C4 | C6 | H8 | 118.4° | 120.0° |
| N2 | C4 | C5 | O2 | 29.4° | 0.0° |
| N2 | C4 | C6 | C7 | 60.8° | 64.3° |
| N2 | C4 | C6 | H9 | 178.7° | 55.7° |
| N2 | C4 | C6 | H10 | 59.7° | 175.8° |
| N2 | C4 | C5 | N4 | 149.9° | 180.0° |
| H7 | N2 | C4 | C5 | 114.2° | 95.7° |
| H7 | N2 | C4 | C6 | 10.6° | 24.2° |
| H7 | N2 | C4 | H8 | 128.4° | 144.3° |
| C5 | C4 | C6 | H8 | 117.2° | 120.0° |
| C4 | C5 | O2 | N4 | 179.2° | 180.0° |
| C5 | C4 | C6 | C7 | 63.5° | 175.8° |
| C5 | C4 | C6 | H9 | 57.0° | 64.2° |
| C5 | C4 | C6 | H10 | 176.0° | 55.8° |
| C4 | C5 | N4 | C8 | 177.2° | 180.0° |
| C4 | C5 | N4 | H13 | 2.8° | 0.0° |
| C5 | C4 | N2 | C2 | 65.8° | 84.3° |
| C6 | C4 | C5 | O2 | 95.6° | 120.0° |
| C4 | C6 | C7 | H9 | 120.5° | 120.0° |
| C4 | C6 | C7 | H10 | 120.5° | 120.0° |
| C4 | C6 | H9 | H10 | 118.5° | 120.0° |
| C4 | C6 | C7 | O3 | 62.5° | 5.6° |
| C4 | C6 | C7 | N3 | 118.7° | 174.5° |
| C6 | C4 | N2 | C2 | 169.4° | 155.7° |
| C6 | C4 | C5 | N4 | 85.1° | 60.0° |
| H8 | C4 | C5 | O2 | 147.3° | 120.0° |
| H8 | C4 | C6 | C7 | 179.3° | 55.8° |
| H8 | C4 | C6 | H9 | 60.2° | 175.8° |
| H8 | C4 | C6 | H10 | 58.8° | 64.2° |
| H8 | C4 | N2 | C2 | 51.6° | 35.7° |
| H8 | C4 | C5 | N4 | 32.0° | 60.0° |
| O2 | C5 | N4 | C8 | 2.0° | 0.0° |
| O2 | C5 | N4 | H13 | 178.0° | 180.0° |
| C7 | C6 | H9 | H10 | 118.4° | 120.0° |
| C6 | C7 | O3 | N3 | 178.7° | 179.9° |
| C6 | C7 | N3 | H11 | 178.8° | 0.1° |
| C6 | C7 | N3 | H12 | 1.3° | 180.0° |
| H9 | C6 | C7 | O3 | 177.0° | 125.6° |
| H9 | C6 | C7 | N3 | 1.8° | 54.5° |
| H10 | C6 | C7 | O3 | 58.0° | 114.4° |
| H10 | C6 | C7 | N3 | 120.7° | 65.5° |
| O3 | C7 | N3 | H11 | 0.0° | 180.0° |
| O3 | C7 | N3 | H12 | 180.0° | 0.1° |
| C7 | N3 | H11 | H12 | 180.0° | 179.9° |
| C8 | N4 | H13 | C5 | 180.0° | 180.0° |
| N4 | C8 | C9 | C10 | 123.9° | 120.0° |
| N4 | C8 | C9 | H14 | 119.6° | 120.0° |
| N4 | C8 | C10 | H14 | 117.5° | 119.9° |
| N4 | C8 | C9 | O4 | 28.2° | 0.0° |
| N4 | C8 | C10 | O5 | 42.3° | 65.0° |
| N4 | C8 | C10 | H15 | 162.6° | 174.9° |
| N4 | C8 | C10 | H16 | 77.9° | 55.0° |
| N4 | C8 | C9 | N5 | 151.7° | 180.0° |
| H13 | N4 | C8 | C9 | 52.1° | 25.0° |
| H13 | N4 | C8 | C10 | 71.9° | 95.0° |
| H13 | N4 | C8 | H14 | 171.2° | 145.1° |
| C9 | C8 | C10 | H14 | 116.5° | 120.0° |
| C8 | C9 | O4 | N5 | 179.9° | 180.0° |
| C9 | C8 | C10 | O5 | 83.7° | 55.0° |
| C9 | C8 | C10 | H15 | 36.5° | 65.1° |
| C9 | C8 | C10 | H16 | 156.0° | 175.0° |
| C8 | C9 | N5 | C11 | 172.3° | 180.0° |
| C8 | C9 | N5 | H18 | 7.8° | 0.0° |
| C9 | C8 | N4 | C5 | 127.9° | 155.0° |
| C10 | C8 | C9 | O4 | 95.7° | 120.0° |
| C8 | C10 | O5 | H15 | 120.3° | 120.0° |
| C8 | C10 | O5 | H16 | 120.3° | 120.0° |
| C8 | C10 | H15 | H16 | 119.2° | 120.0° |
| C8 | C10 | O5 | H17 | 180.0° | 180.0° |
| C10 | C8 | N4 | C5 | 108.2° | 85.0° |
| C10 | C8 | C9 | N5 | 84.5° | 60.0° |
| H14 | C8 | C9 | O4 | 147.8° | 120.0° |
| H14 | C8 | C10 | O5 | 159.8° | 175.0° |
| H14 | C8 | C10 | H15 | 80.0° | 55.0° |
| H14 | C8 | C10 | H16 | 39.5° | 64.9° |
| H14 | C8 | N4 | C5 | 8.7° | 35.0° |
| H14 | C8 | C9 | N5 | 32.0° | 60.0° |
| O4 | C9 | N5 | C11 | 7.9° | 0.0° |
| O4 | C9 | N5 | H18 | 172.1° | 180.0° |
| O5 | C10 | H15 | H16 | 119.2° | 120.0° |
| H15 | C10 | O5 | H17 | 59.7° | 59.9° |
| H16 | C10 | O5 | H17 | 59.7° | 60.0° |
| C11 | N5 | H18 | C9 | 180.0° | 180.0° |
| N5 | C11 | C12 | C13 | 122.2° | 120.0° |
| N5 | C11 | C12 | H19 | 119.5° | 120.0° |
| N5 | C11 | C13 | H19 | 119.6° | 120.0° |
| N5 | C11 | C12 | O6 | 31.8° | 0.0° |
| N5 | C11 | C13 | C14 | 91.9° | 65.0° |
| N5 | C11 | C13 | H20 | 28.6° | 55.1° |
| N5 | C11 | C13 | H21 | 147.7° | 175.0° |
| N5 | C11 | C12 | N10 | 147.8° | 180.0° |
| H18 | N5 | C11 | C12 | 116.8° | 25.0° |
| H18 | N5 | C11 | C13 | 5.2° | 95.0° |
| H18 | N5 | C11 | H19 | 124.3° | 145.1° |
| C12 | C11 | C13 | H19 | 118.4° | 120.0° |
| C11 | C12 | O6 | N10 | 179.6° | 179.9° |
| C12 | C11 | C13 | C14 | 146.1° | 175.0° |
| C12 | C11 | C13 | H20 | 93.4° | 64.9° |
| C12 | C11 | C13 | H21 | 25.7° | 55.0° |
| C11 | C12 | N10 | C23 | 179.4° | 180.0° |
| C11 | C12 | N10 | H44 | 0.5° | 0.0° |
| C12 | C11 | N5 | C9 | 63.2° | 155.0° |
| C13 | C11 | C12 | O6 | 90.3° | 120.0° |
| C11 | C13 | C14 | H20 | 120.5° | 120.0° |
| C11 | C13 | C14 | H21 | 120.4° | 120.0° |
| C11 | C13 | H20 | H21 | 118.6° | 119.9° |
| C11 | C13 | C14 | C15 | 31.5° | 180.0° |
| C11 | C13 | C14 | H22 | 88.4° | 60.0° |
| C11 | C13 | C14 | H23 | 151.4° | 60.0° |
| C13 | C11 | N5 | C9 | 174.8° | 85.0° |
| C13 | C11 | C12 | N10 | 90.1° | 60.0° |
| H19 | C11 | C12 | O6 | 151.3° | 120.0° |
| H19 | C11 | C13 | C14 | 27.8° | 55.0° |
| H19 | C11 | C13 | H20 | 148.2° | 175.0° |
| H19 | C11 | C13 | H21 | 92.7° | 65.0° |
| H19 | C11 | N5 | C9 | 55.7° | 35.0° |
| H19 | C11 | C12 | N10 | 28.3° | 60.0° |
| O6 | C12 | N10 | C23 | 1.0° | 0.0° |
| O6 | C12 | N10 | H44 | 179.0° | 179.9° |
| C14 | C13 | H20 | H21 | 118.6° | 120.0° |
| C13 | C14 | C15 | H22 | 119.9° | 120.0° |
| C13 | C14 | C15 | H23 | 119.9° | 120.0° |
| C13 | C14 | H22 | H23 | 120.3° | 120.0° |
| C13 | C14 | C15 | N6 | 148.1° | 180.0° |
| C13 | C14 | C15 | H24 | 27.7° | 60.0° |
| C13 | C14 | C15 | H25 | 91.5° | 60.0° |
| H20 | C13 | C14 | C15 | 152.0° | 60.0° |
| H20 | C13 | C14 | H22 | 32.1° | 180.0° |
| H20 | C13 | C14 | H23 | 88.1° | 60.0° |
| H21 | C13 | C14 | C15 | 88.9° | 60.0° |
| H21 | C13 | C14 | H22 | 151.2° | 60.0° |
| H21 | C13 | C14 | H23 | 31.0° | 180.0° |
| C15 | C14 | H22 | H23 | 120.3° | 120.1° |
| C14 | C15 | N6 | H24 | 120.4° | 120.0° |
| C14 | C15 | N6 | H25 | 120.4° | 120.0° |
| C14 | C15 | H24 | H25 | 118.8° | 120.1° |
| C14 | C15 | N6 | C16 | 175.6° | 180.0° |
| C14 | C15 | N6 | H26 | 4.4° | 0.0° |
| H22 | C14 | C15 | N6 | 92.0° | 60.0° |
| H22 | C14 | C15 | H24 | 147.6° | NaN° |
| H22 | C14 | C15 | H25 | 28.4° | 59.9° |
| H23 | C14 | C15 | N6 | 28.2° | 60.0° |
| H23 | C14 | C15 | H24 | 92.1° | 59.9° |
| H23 | C14 | C15 | H25 | 148.6° | 180.0° |
| N6 | C15 | H24 | H25 | 118.7° | 119.9° |
| C15 | N6 | C16 | H26 | 180.0° | 180.0° |
| C15 | N6 | C16 | N7 | 0.1° | 0.0° |
| C15 | N6 | C16 | N8 | 180.0° | 180.0° |
| H24 | C15 | N6 | C16 | 55.2° | 60.0° |
| H24 | C15 | N6 | H26 | 124.8° | 120.0° |
| H25 | C15 | N6 | C16 | 64.0° | 60.0° |
| H25 | C15 | N6 | H26 | 116.0° | 120.0° |
| N6 | C16 | N7 | N8 | 179.9° | 180.0° |
| N6 | C16 | N7 | H27 | 179.9° | 0.0° |
| N6 | C16 | N7 | H28 | 0.1° | 180.0° |
| N6 | C16 | N8 | H29 | 179.9° | 0.0° |
| N6 | C16 | N8 | H30 | 0.1° | 180.0° |
| H26 | N6 | C16 | N7 | 179.9° | 180.0° |
| H26 | N6 | C16 | N8 | 0.0° | 0.0° |
| C16 | N7 | H27 | H28 | 180.0° | 180.0° |
| N7 | C16 | N8 | H29 | 0.0° | 180.0° |
| N7 | C16 | N8 | H30 | 180.0° | 0.0° |
| N8 | C16 | N7 | H27 | 0.0° | 180.0° |
| N8 | C16 | N7 | H28 | 180.0° | 0.1° |
| C16 | N8 | H29 | H30 | 180.0° | 180.0° |
| O7 | C17 | C18 | N9 | 164.8° | 180.0° |
| O7 | C17 | C18 | H31 | 0.0° | 0.0° |
| O7 | C17 | C18 | H32 | 120.0° | 120.0° |
| O7 | C17 | C18 | H33 | 120.0° | 120.0° |
| O7 | C17 | N9 | C19 | 88.6° | 0.1° |
| O7 | C17 | N9 | H34 | 91.4° | 180.0° |
| C17 | C18 | H31 | H32 | 120.0° | 120.0° |
| C17 | C18 | H31 | H33 | 120.0° | 120.0° |
| C17 | C18 | H32 | H33 | 120.0° | 120.0° |
| C18 | C17 | N9 | C19 | 106.7° | 180.0° |
| C18 | C17 | N9 | H34 | 73.3° | 0.1° |
| N9 | C17 | C18 | H31 | 164.8° | 180.0° |
| N9 | C17 | C18 | H32 | 44.7° | 60.0° |
| N9 | C17 | C18 | H33 | 75.3° | 60.0° |
| C17 | N9 | C19 | H34 | 180.0° | 179.9° |
| C17 | N9 | C19 | C20 | 48.5° | 180.0° |
| C17 | N9 | C19 | H35 | 168.8° | 59.9° |
| C17 | N9 | C19 | H36 | 71.8° | 60.0° |
| H31 | C18 | H32 | H33 | 120.0° | 120.0° |
| N9 | C19 | C20 | H35 | 120.3° | 120.0° |
| N9 | C19 | C20 | H36 | 120.3° | 120.0° |
| N9 | C19 | H35 | H36 | 119.1° | 119.9° |
| N9 | C19 | C20 | C21 | 165.7° | 180.0° |
| N9 | C19 | C20 | H37 | 74.1° | 60.0° |
| N9 | C19 | C20 | H38 | 45.6° | 60.0° |
| H34 | N9 | C19 | C20 | 131.5° | 0.0° |
| H34 | N9 | C19 | H35 | 11.2° | 120.0° |
| H34 | N9 | C19 | H36 | 108.2° | 120.1° |
| C20 | C19 | H35 | H36 | 119.1° | 120.0° |
| C19 | C20 | C21 | H37 | 120.2° | 120.0° |
| C19 | C20 | C21 | H38 | 120.2° | 120.1° |
| C19 | C20 | H37 | H38 | 119.5° | 120.0° |
| C19 | C20 | C21 | C22 | 109.1° | 180.0° |
| C19 | C20 | C21 | H39 | 130.6° | 60.0° |
| C19 | C20 | C21 | H40 | 11.3° | 60.0° |
| H35 | C19 | C20 | C21 | 45.4° | 60.0° |
| H35 | C19 | C20 | H37 | 165.6° | 180.0° |
| H35 | C19 | C20 | H38 | 74.7° | 60.0° |
| H36 | C19 | C20 | C21 | 74.0° | 60.0° |
| H36 | C19 | C20 | H37 | 46.2° | 60.0° |
| H36 | C19 | C20 | H38 | 165.9° | 180.0° |
| C21 | C20 | H37 | H38 | 119.4° | 120.0° |
| C20 | C21 | C22 | H39 | 120.4° | 120.0° |
| C20 | C21 | C22 | H40 | 120.4° | 120.1° |
| C20 | C21 | H39 | H40 | 118.9° | 120.0° |
| C20 | C21 | C22 | C23 | 166.2° | 180.0° |
| C20 | C21 | C22 | H41 | 45.6° | 60.0° |
| C20 | C21 | C22 | H42 | 73.3° | 60.0° |
| H37 | C20 | C21 | C22 | 11.1° | 60.0° |
| H37 | C20 | C21 | H39 | 109.3° | 180.0° |
| H37 | C20 | C21 | H40 | 131.5° | 60.0° |
| H38 | C20 | C21 | C22 | 130.7° | 60.0° |
| H38 | C20 | C21 | H39 | 10.4° | 60.0° |
| H38 | C20 | C21 | H40 | 108.9° | 180.0° |
| C22 | C21 | H39 | H40 | 118.9° | 119.9° |
| C21 | C22 | C23 | H41 | 120.6° | 120.0° |
| C21 | C22 | C23 | H42 | 120.5° | 120.0° |
| C21 | C22 | H41 | H42 | 118.3° | 120.0° |
| C21 | C22 | C23 | N10 | 98.9° | 64.0° |
| C21 | C22 | C23 | C24 | 137.5° | 176.1° |
| C21 | C22 | C23 | H43 | 20.2° | 56.1° |
| H39 | C21 | C22 | C23 | 73.5° | 60.0° |
| H39 | C21 | C22 | H41 | 166.0° | 180.0° |
| H39 | C21 | C22 | H42 | 47.1° | 60.0° |
| H40 | C21 | C22 | C23 | 45.8° | 60.0° |
| H40 | C21 | C22 | H41 | 74.8° | 60.0° |
| H40 | C21 | C22 | H42 | 166.3° | 180.0° |
| C23 | C22 | H41 | H42 | 118.3° | 119.9° |
| C22 | C23 | N10 | C24 | 123.0° | 120.0° |
| C22 | C23 | N10 | H43 | 118.5° | 120.0° |
| C22 | C23 | C24 | H43 | 117.2° | 120.0° |
| C22 | C23 | N10 | H44 | 7.0° | 95.0° |
| C22 | C23 | C24 | O8 | 74.3° | 94.8° |
| C22 | C23 | N10 | C12 | 173.0° | 85.0° |
| C22 | C23 | C24 | N11 | 106.4° | 85.2° |
| H41 | C22 | C23 | N10 | 140.5° | 176.0° |
| H41 | C22 | C23 | C24 | 16.9° | 56.0° |
| H41 | C22 | C23 | H43 | 100.4° | 64.0° |
| H42 | C22 | C23 | N10 | 21.6° | 56.0° |
| H42 | C22 | C23 | C24 | 102.0° | 63.9° |
| H42 | C22 | C23 | H43 | 140.7° | 176.1° |
| N10 | C23 | C24 | H43 | 119.0° | 120.0° |
| C23 | N10 | H44 | C12 | 180.0° | 180.0° |
| N10 | C23 | C24 | O8 | 49.5° | 25.1° |
| N10 | C23 | C24 | N11 | 129.8° | 154.9° |
| C24 | C23 | N10 | H44 | 116.0° | 25.0° |
| C23 | C24 | O8 | N11 | 179.2° | 180.0° |
| C23 | C24 | N11 | C25 | 176.4° | 174.7° |
| C23 | C24 | N11 | C29 | 8.3° | 4.9° |
| C24 | C23 | N10 | C12 | 64.0° | 155.0° |
| H43 | C23 | N10 | H44 | 125.5° | 145.0° |
| H43 | C23 | C24 | O8 | 168.4° | 145.2° |
| H43 | C23 | N10 | C12 | 54.5° | 35.0° |
| H43 | C23 | C24 | N11 | 10.9° | 34.8° |
| O8 | C24 | N11 | C25 | 4.3° | 5.3° |
| O8 | C24 | N11 | C29 | 171.0° | 175.1° |
| C25 | N11 | C29 | C24 | 175.7° | 179.6° |
| N11 | C25 | C26 | C27 | 113.6° | 117.8° |
| N11 | C25 | C26 | H45 | 124.0° | 121.0° |
| N11 | C25 | C27 | H45 | 119.1° | 119.5° |
| N11 | C25 | C26 | O9 | 48.2° | 0.0° |
| N11 | C25 | C27 | C28 | 29.5° | 22.1° |
| N11 | C25 | C27 | H46 | 89.6° | 140.6° |
| N11 | C25 | C27 | H47 | 148.6° | 96.2° |
| C25 | N11 | C29 | C28 | 7.9° | 24.5° |
| C25 | N11 | C29 | H50 | 126.9° | 94.4° |
| C25 | N11 | C29 | H51 | 111.1° | 143.2° |
| N11 | C25 | C26 | N12 | 131.1° | 180.0° |
| C29 | N11 | C25 | C26 | 131.4° | 120.8° |
| C29 | N11 | C25 | C27 | 13.3° | 1.4° |
| C29 | N11 | C25 | H45 | 105.1° | 118.3° |
| N11 | C29 | C28 | C27 | 26.8° | 37.3° |
| N11 | C29 | C28 | H50 | 119.0° | 118.9° |
| N11 | C29 | C28 | H51 | 119.0° | 118.8° |
| N11 | C29 | C28 | H48 | 146.2° | 80.8° |
| N11 | C29 | C28 | H49 | 92.6° | 155.3° |
| N11 | C29 | H50 | H51 | 122.9° | 122.4° |
| C26 | C25 | C27 | H45 | 122.5° | 121.1° |
| C25 | C26 | O9 | N12 | 179.2° | 180.0° |
| C26 | C25 | C27 | C28 | 147.9° | 97.3° |
| C26 | C25 | C27 | H46 | 28.8° | 21.2° |
| C26 | C25 | C27 | H47 | 93.0° | 144.4° |
| C25 | C26 | N12 | C30 | 179.8° | 180.0° |
| C25 | C26 | N12 | H52 | 0.2° | 0.0° |
| C26 | C25 | N11 | C24 | 52.6° | 59.6° |
| C27 | C25 | C26 | O9 | 65.4° | 117.8° |
| C25 | C27 | C28 | H46 | 119.1° | 118.4° |
| C25 | C27 | C28 | H47 | 119.1° | 118.3° |
| C25 | C27 | H46 | H47 | 122.6° | 123.2° |
| C25 | C27 | C28 | C29 | 35.4° | 35.6° |
| C25 | C27 | C28 | H48 | 154.8° | 82.5° |
| C25 | C27 | C28 | H49 | 84.0° | 153.6° |
| C27 | C25 | N11 | C24 | 170.7° | 179.0° |
| C27 | C25 | C26 | N12 | 115.4° | 62.2° |
| H45 | C25 | C26 | O9 | 172.2° | 121.0° |
| H45 | C25 | C27 | C28 | 89.6° | 141.7° |
| H45 | C25 | C27 | H46 | 151.3° | 99.9° |
| H45 | C25 | C27 | H47 | 29.5° | 23.3° |
| H45 | C25 | N11 | C24 | 70.9° | 61.4° |
| H45 | C25 | C26 | N12 | 7.1° | 59.0° |
| O9 | C26 | N12 | C30 | 1.0° | 0.0° |
| O9 | C26 | N12 | H52 | 179.0° | 180.0° |
| C28 | C27 | H46 | H47 | 122.6° | 123.3° |
| C27 | C28 | C29 | H48 | 119.4° | 118.1° |
| C27 | C28 | C29 | H49 | 119.4° | 118.0° |
| C27 | C28 | H48 | H49 | 121.7° | 124.0° |
| C27 | C28 | C29 | H50 | 145.8° | 81.6° |
| C27 | C28 | C29 | H51 | 92.2° | 156.1° |
| H46 | C27 | C28 | C29 | 83.7° | 154.0° |
| H46 | C27 | C28 | H48 | 35.7° | 35.8° |
| H46 | C27 | C28 | H49 | 156.9° | 88.1° |
| H47 | C27 | C28 | C29 | 154.5° | 82.7° |
| H47 | C27 | C28 | H48 | 86.1° | 159.1° |
| H47 | C27 | C28 | H49 | 35.1° | 35.2° |
| C29 | C28 | H48 | H49 | 121.8° | 123.9° |
| C28 | C29 | H50 | H51 | 122.9° | 122.3° |
| C28 | C29 | N11 | C24 | 167.7° | 155.9° |
| H48 | C28 | C29 | H50 | 94.8° | 160.3° |
| H48 | C28 | C29 | H51 | 27.2° | 38.0° |
| H49 | C28 | C29 | H50 | 26.4° | 36.4° |
| H49 | C28 | C29 | H51 | 148.4° | 85.9° |
| H50 | C29 | N11 | C24 | 48.8° | 85.2° |
| H51 | C29 | N11 | C24 | 73.3° | 37.2° |
| C30 | N12 | H52 | C26 | 180.0° | 180.0° |
| N12 | C30 | C31 | C32 | 120.9° | 120.1° |
| N12 | C30 | C31 | H53 | 120.3° | 119.9° |
| N12 | C30 | C32 | H53 | 122.1° | 119.9° |
| N12 | C30 | C31 | O10 | 45.7° | 0.1° |
| N12 | C30 | C32 | O11 | 58.3° | 65.0° |
| N12 | C30 | C32 | C33 | 179.1° | 55.0° |
| N12 | C30 | C32 | H54 | 61.8° | 175.0° |
| N12 | C30 | C31 | N13 | 133.4° | 180.0° |
| H52 | N12 | C30 | C31 | 53.0° | 25.1° |
| H52 | N12 | C30 | C32 | 65.8° | 95.0° |
| H52 | N12 | C30 | H53 | 172.7° | 145.0° |
| C31 | C30 | C32 | H53 | 119.0° | 120.0° |
| C30 | C31 | O10 | N13 | 178.9° | 179.9° |
| C31 | C30 | C32 | O11 | 177.1° | 55.1° |
| C31 | C30 | C32 | C33 | 62.1° | 175.0° |
| C31 | C30 | C32 | H54 | 57.1° | 65.0° |
| C30 | C31 | N13 | C34 | 176.5° | 180.0° |
| C30 | C31 | N13 | H59 | 3.5° | 0.0° |
| C31 | C30 | N12 | C26 | 127.0° | 155.0° |
| C32 | C30 | C31 | O10 | 75.2° | 120.0° |
| C30 | C32 | O11 | C33 | 121.5° | 119.9° |
| C30 | C32 | O11 | H54 | 119.2° | 120.0° |
| C30 | C32 | C33 | H54 | 118.9° | 120.0° |
| C30 | C32 | O11 | H55 | 180.0° | 180.0° |
| C30 | C32 | C33 | H56 | 180.0° | 60.0° |
| C30 | C32 | C33 | H57 | 60.0° | 180.0° |
| C30 | C32 | C33 | H58 | 60.0° | 60.0° |
| C32 | C30 | N12 | C26 | 114.2° | 84.9° |
| C32 | C30 | C31 | N13 | 105.8° | 59.9° |
| H53 | C30 | C31 | O10 | 166.0° | 120.0° |
| H53 | C30 | C32 | O11 | 63.9° | 175.1° |
| H53 | C30 | C32 | C33 | 56.9° | 65.0° |
| H53 | C30 | C32 | H54 | 176.1° | 55.0° |
| H53 | C30 | N12 | C26 | 7.2° | 35.0° |
| H53 | C30 | C31 | N13 | 13.0° | 60.1° |
| O10 | C31 | N13 | C34 | 4.5° | 0.0° |
| O10 | C31 | N13 | H59 | 175.5° | 180.0° |
| O11 | C32 | C33 | H54 | 119.9° | 120.1° |
| O11 | C32 | C33 | H56 | 58.8° | 59.9° |
| O11 | C32 | C33 | H57 | 178.8° | 60.1° |
| O11 | C32 | C33 | H58 | 61.1° | 180.0° |
| C33 | C32 | O11 | H55 | 58.5° | 60.1° |
| C32 | C33 | H56 | H57 | 120.0° | 120.0° |
| C32 | C33 | H56 | H58 | 120.0° | 120.1° |
| C32 | C33 | H57 | H58 | 120.0° | 120.0° |
| H54 | C32 | O11 | H55 | 60.8° | 60.0° |
| H54 | C32 | C33 | H56 | 61.1° | 179.9° |
| H54 | C32 | C33 | H57 | 58.9° | 60.0° |
| H54 | C32 | C33 | H58 | 178.9° | 60.0° |
| H56 | C33 | H57 | H58 | 120.0° | 119.9° |
| C34 | N13 | H59 | C31 | 180.0° | 180.0° |
| N13 | C34 | C35 | C36 | 121.4° | 120.0° |
| N13 | C34 | C35 | H60 | 120.8° | 120.0° |
| N13 | C34 | C36 | H60 | 120.4° | 120.0° |
| N13 | C34 | C35 | O12 | 35.8° | 0.0° |
| N13 | C34 | C36 | O13 | 60.4° | 65.0° |
| N13 | C34 | C36 | H61 | 59.9° | 175.0° |
| N13 | C34 | C36 | H62 | 179.3° | 55.0° |
| N13 | C34 | C35 | N14 | 145.2° | 180.0° |
| H59 | N13 | C34 | C35 | 59.4° | 25.0° |
| H59 | N13 | C34 | C36 | 60.4° | 95.0° |
| H59 | N13 | C34 | H60 | 179.7° | 145.0° |
| C35 | C34 | C36 | H60 | 117.9° | 120.0° |
| C34 | C35 | O12 | N14 | 178.9° | 180.0° |
| C35 | C34 | C36 | O13 | 178.0° | 55.0° |
| C35 | C34 | C36 | H61 | 61.7° | 65.0° |
| C35 | C34 | C36 | H62 | 57.6° | 175.0° |
| C34 | C35 | N14 | C37 | 171.9° | 180.0° |
| C34 | C35 | N14 | H64 | 8.1° | 0.0° |
| C35 | C34 | N13 | C31 | 120.6° | 155.0° |
| C36 | C34 | C35 | O12 | 85.6° | 120.0° |
| C34 | C36 | O13 | H61 | 120.3° | 120.0° |
| C34 | C36 | O13 | H62 | 120.3° | 120.0° |
| C34 | C36 | H61 | H62 | 119.0° | 120.1° |
| C34 | C36 | O13 | H63 | 180.0° | 180.0° |
| C36 | C34 | N13 | C31 | 119.6° | 85.0° |
| C36 | C34 | C35 | N14 | 93.4° | 60.0° |
| H60 | C34 | C35 | O12 | 156.6° | 120.0° |
| H60 | C34 | C36 | O13 | 60.1° | 175.0° |
| H60 | C34 | C36 | H61 | 179.6° | 55.0° |
| H60 | C34 | C36 | H62 | 60.3° | 65.1° |
| H60 | C34 | N13 | C31 | 0.3° | 35.0° |
| H60 | C34 | C35 | N14 | 24.4° | 60.0° |
| O12 | C35 | N14 | C37 | 7.1° | 0.0° |
| O12 | C35 | N14 | H64 | 172.9° | 180.0° |
| O13 | C36 | H61 | H62 | 119.1° | 120.0° |
| H61 | C36 | O13 | H63 | 59.7° | 60.0° |
| H62 | C36 | O13 | H63 | 59.6° | 59.9° |
| C37 | N14 | H64 | C35 | 180.0° | 179.9° |
| N14 | C37 | C38 | C39 | 123.9° | 120.0° |
| N14 | C37 | C38 | H65 | 118.6° | 120.0° |
| N14 | C37 | C39 | H65 | 120.3° | 120.0° |
| N14 | C37 | C38 | O14 | 39.1° | 0.0° |
| N14 | C37 | C39 | C40 | 58.1° | 60.0° |
| N14 | C37 | C39 | C41 | 65.7° | 60.0° |
| N14 | C37 | C39 | H66 | 176.1° | 180.0° |
| N14 | C37 | C38 | N15 | 140.4° | 180.0° |
| H64 | N14 | C37 | C38 | 83.2° | 25.1° |
| H64 | N14 | C37 | C39 | 38.9° | 95.0° |
| H64 | N14 | C37 | H65 | 158.7° | 145.0° |
| C38 | C37 | C39 | H65 | 117.5° | 120.0° |
| C37 | C38 | O14 | N15 | 179.5° | 180.0° |
| C38 | C37 | C39 | C40 | 64.0° | 60.0° |
| C38 | C37 | C39 | C41 | 172.1° | 180.0° |
| C38 | C37 | C39 | H66 | 54.0° | 60.0° |
| C37 | C38 | N15 | C43 | 179.9° | 180.0° |
| C37 | C38 | N15 | H75 | 0.1° | 0.1° |
| C38 | C37 | N14 | C35 | 96.7° | 155.0° |
| C39 | C37 | C38 | O14 | 84.9° | 120.0° |
| C37 | C39 | C40 | C41 | 123.4° | 120.0° |
| C37 | C39 | C40 | H66 | 118.0° | 120.0° |
| C37 | C39 | C41 | H66 | 118.1° | 120.0° |
| C37 | C39 | C40 | C42 | 173.8° | 175.0° |
| C37 | C39 | C40 | H67 | 65.6° | 64.9° |
| C37 | C39 | C40 | H68 | 53.2° | 55.0° |
| C37 | C39 | C41 | H69 | 180.0° | 60.0° |
| C37 | C39 | C41 | H70 | 60.0° | 180.0° |
| C37 | C39 | C41 | H71 | 60.0° | 60.0° |
| C39 | C37 | N14 | C35 | 141.1° | 85.0° |
| C39 | C37 | C38 | N15 | 95.6° | 60.0° |
| H65 | C37 | C38 | O14 | 157.7° | 120.0° |
| H65 | C37 | C39 | C40 | 178.5° | 180.0° |
| H65 | C37 | C39 | C41 | 54.6° | 60.0° |
| H65 | C37 | C39 | H66 | 63.5° | 60.0° |
| H65 | C37 | N14 | C35 | 21.3° | 35.0° |
| H65 | C37 | C38 | N15 | 21.9° | 60.0° |
| O14 | C38 | N15 | C43 | 0.4° | 0.0° |
| O14 | C38 | N15 | H75 | 179.6° | 180.0° |
| C40 | C39 | C41 | H66 | 118.6° | 120.0° |
| C39 | C40 | C42 | H67 | 120.6° | 120.0° |
| C39 | C40 | C42 | H68 | 120.6° | 120.0° |
| C39 | C40 | H67 | H68 | 118.1° | 119.9° |
| C40 | C39 | C41 | H69 | 56.8° | 60.0° |
| C40 | C39 | C41 | H70 | 176.8° | 60.0° |
| C40 | C39 | C41 | H71 | 63.2° | 180.0° |
| C39 | C40 | C42 | H72 | 180.0° | 180.0° |
| C39 | C40 | C42 | H73 | 60.0° | 60.0° |
| C39 | C40 | C42 | H74 | 60.0° | 60.0° |
| C41 | C39 | C40 | C42 | 62.8° | 65.0° |
| C41 | C39 | C40 | H67 | 57.8° | 55.0° |
| C41 | C39 | C40 | H68 | 176.5° | 175.0° |
| C39 | C41 | H69 | H70 | 120.0° | 120.0° |
| C39 | C41 | H69 | H71 | 120.0° | 120.0° |
| C39 | C41 | H70 | H71 | 120.0° | 119.9° |
| H66 | C39 | C40 | C42 | 55.8° | 55.0° |
| H66 | C39 | C40 | H67 | 176.4° | 175.1° |
| H66 | C39 | C40 | H68 | 64.8° | 65.0° |
| H66 | C39 | C41 | H69 | 61.9° | 180.0° |
| H66 | C39 | C41 | H70 | 58.1° | 60.0° |
| H66 | C39 | C41 | H71 | 178.1° | 60.0° |
| C42 | C40 | H67 | H68 | 118.1° | 120.0° |
| C40 | C42 | H72 | H73 | 120.0° | 120.0° |
| C40 | C42 | H72 | H74 | 120.0° | 120.0° |
| C40 | C42 | H73 | H74 | 120.0° | 120.0° |
| H67 | C40 | C42 | H72 | 59.4° | 60.0° |
| H67 | C40 | C42 | H73 | 179.4° | 180.0° |
| H67 | C40 | C42 | H74 | 60.6° | 60.0° |
| H68 | C40 | C42 | H72 | 59.4° | 60.0° |
| H68 | C40 | C42 | H73 | 60.6° | 60.0° |
| H68 | C40 | C42 | H74 | 179.4° | 180.0° |
| H69 | C41 | H70 | H71 | 120.0° | 120.1° |
| H72 | C42 | H73 | H74 | 120.0° | 120.0° |
| C43 | N15 | H75 | C38 | 180.0° | 180.0° |
| N15 | C43 | C44 | C45 | 124.5° | 120.0° |
| N15 | C43 | C44 | H76 | 118.5° | 120.0° |
| N15 | C43 | C45 | H76 | 119.5° | 120.0° |
| N15 | C43 | C44 | O15 | 10.9° | 0.0° |
| N15 | C43 | C44 | O16 | 168.8° | 180.0° |
| N15 | C43 | C45 | C46 | 58.2° | 175.0° |
| N15 | C43 | C45 | C47 | 64.9° | 65.0° |
| N15 | C43 | C45 | H77 | 176.9° | 55.0° |
| H75 | N15 | C43 | C44 | 41.0° | 95.0° |
| H75 | N15 | C43 | C45 | 82.2° | 25.0° |
| H75 | N15 | C43 | H76 | 159.0° | 144.9° |
| C44 | C43 | C45 | H76 | 117.2° | 120.0° |
| C43 | C44 | O15 | O16 | 179.7° | 179.9° |
| C44 | C43 | C45 | C46 | 65.1° | 65.0° |
| C44 | C43 | C45 | C47 | 171.8° | 55.0° |
| C44 | C43 | C45 | H77 | 53.5° | 175.0° |
| C43 | C44 | O16 | H86 | 179.7° | 180.0° |
| C44 | C43 | N15 | C38 | 139.0° | 85.0° |
| C45 | C43 | C44 | O15 | 113.6° | 119.9° |
| C45 | C43 | C44 | O16 | 66.7° | 60.0° |
| C43 | C45 | C46 | C47 | 122.9° | 120.0° |
| C43 | C45 | C46 | H77 | 118.4° | 120.0° |
| C43 | C45 | C47 | H77 | 118.0° | 120.0° |
| C43 | C45 | C46 | C48 | 177.6° | 175.0° |
| C43 | C45 | C46 | H78 | 56.9° | 65.0° |
| C43 | C45 | C46 | H79 | 61.7° | 55.0° |
| C43 | C45 | C47 | H80 | 180.0° | 60.0° |
| C43 | C45 | C47 | H81 | 60.0° | 180.0° |
| C43 | C45 | C47 | H82 | 60.0° | 60.0° |
| C45 | C43 | N15 | C38 | 97.8° | 155.0° |
| H76 | C43 | C44 | O15 | 129.4° | 120.1° |
| H76 | C43 | C44 | O16 | 50.2° | 60.0° |
| H76 | C43 | C45 | C46 | 177.7° | 55.0° |
| H76 | C43 | C45 | C47 | 54.6° | 175.0° |
| H76 | C43 | C45 | H77 | 63.7° | 65.0° |
| H76 | C43 | N15 | C38 | 21.0° | 35.0° |
| O15 | C44 | O16 | H86 | 0.0° | 0.1° |
| C46 | C45 | C47 | H77 | 118.6° | 120.0° |
| C45 | C46 | C48 | H78 | 120.7° | 120.0° |
| C45 | C46 | C48 | H79 | 120.7° | 120.0° |
| C45 | C46 | H78 | H79 | 117.8° | 120.0° |
| C46 | C45 | C47 | H80 | 56.6° | 60.0° |
| C46 | C45 | C47 | H81 | 176.6° | 60.0° |
| C46 | C45 | C47 | H82 | 63.4° | 180.0° |
| C45 | C46 | C48 | H83 | 180.0° | 60.0° |
| C45 | C46 | C48 | H84 | 60.0° | 60.0° |
| C45 | C46 | C48 | H85 | 60.0° | 180.0° |
| C47 | C45 | C46 | C48 | 54.6° | 65.0° |
| C47 | C45 | C46 | H78 | 66.1° | 55.0° |
| C47 | C45 | C46 | H79 | 175.4° | 175.0° |
| C45 | C47 | H80 | H81 | 120.0° | 120.0° |
| C45 | C47 | H80 | H82 | 120.0° | 120.1° |
| C45 | C47 | H81 | H82 | 120.0° | 120.1° |
| H77 | C45 | C46 | C48 | 64.0° | 55.0° |
| H77 | C45 | C46 | H78 | 175.3° | 175.0° |
| H77 | C45 | C46 | H79 | 56.7° | 64.9° |
| H77 | C45 | C47 | H80 | 62.0° | 180.0° |
| H77 | C45 | C47 | H81 | 58.0° | 60.1° |
| H77 | C45 | C47 | H82 | 178.0° | 60.0° |
| C48 | C46 | H78 | H79 | 117.8° | 120.0° |
| C46 | C48 | H83 | H84 | 120.0° | 120.0° |
| C46 | C48 | H83 | H85 | 120.0° | 119.9° |
| C46 | C48 | H84 | H85 | 120.0° | 120.0° |
| H78 | C46 | C48 | H83 | 59.3° | 180.0° |
| H78 | C46 | C48 | H84 | 179.3° | 60.0° |
| H78 | C46 | C48 | H85 | 60.7° | 60.0° |
| H79 | C46 | C48 | H83 | 59.3° | 59.9° |
| H79 | C46 | C48 | H84 | 60.7° | 179.9° |
| H79 | C46 | C48 | H85 | 179.3° | 60.0° |
| H80 | C47 | H81 | H82 | 120.0° | 119.9° |
| H83 | C48 | H84 | H85 | 120.0° | 120.0° |
