PRD_002555
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C10 | doub | 1.30Å | 1.33Å | |
| C10 | N3 | sing | 1.37Å | 1.34Å | |
| C10 | N1 | sing | 1.38Å | 1.33Å | |
| N3 | C9 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O4 | sing | 1.43Å | 1.43Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| O3 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C1 | sing | 1.53Å | 1.54Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N5 | C11 | sing | 1.46Å | 1.46Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.51Å | 1.53Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.23Å | |
| N7 | C14 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O6 | doub | 1.21Å | 1.23Å | |
| C16 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| N6 | H30 | sing | 1.01Å | 1.00Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| N8 | C18 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C22 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | N9 | sing | 1.47Å | 1.47Å | |
| C22 | O7 | doub | 1.21Å | 1.23Å | |
| N8 | H35 | sing | 0.97Å | 1.00Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| N9 | H43 | sing | 1.01Å | 1.00Å | |
| N9 | H44 | sing | 1.01Å | 1.00Å | |
| O8 | C23 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | O10 | sing | 1.43Å | 1.42Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| O9 | C28 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| N10 | C29 | sing | 1.47Å | 1.47Å | |
| C29 | C27 | sing | 1.53Å | 1.51Å | |
| C27 | O11 | sing | 1.43Å | 1.42Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| O9 | H54 | sing | 0.97Å | 0.95Å | |
| O10 | H55 | sing | 0.97Å | 0.95Å | |
| N10 | H56 | sing | 0.97Å | 1.00Å | |
| O11 | H57 | sing | 0.97Å | 0.95Å | |
| N12 | C30 | sing | 1.47Å | 1.45Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | O12 | doub | 1.21Å | 1.24Å | |
| C32 | N11 | sing | 1.47Å | 1.46Å | |
| N11 | C33 | sing | 1.47Å | 1.47Å | |
| C30 | H58 | sing | 1.09Å | 1.10Å | |
| C32 | H59 | sing | 1.09Å | 1.10Å | |
| C32 | H60 | sing | 1.09Å | 1.10Å | |
| N11 | H61 | sing | 1.01Å | 1.00Å | |
| C33 | H62 | sing | 1.09Å | 1.10Å | |
| C33 | H63 | sing | 1.09Å | 1.10Å | |
| C33 | H64 | sing | 1.09Å | 1.10Å | |
| N12 | H65 | sing | 0.97Å | 1.00Å | |
| N13 | C34 | sing | 1.47Å | 1.46Å | |
| N13 | H66 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | H67 | sing | 1.09Å | 1.10Å | |
| C34 | H68 | sing | 1.09Å | 1.10Å | |
| C35 | O13 | doub | 1.21Å | 1.24Å | |
| N14 | C36 | sing | 1.46Å | 1.46Å | |
| N14 | H69 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H70 | sing | 1.09Å | 1.10Å | |
| C36 | H71 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H72 | sing | 1.09Å | 1.10Å | |
| C37 | H73 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | H74 | sing | 1.09Å | 1.10Å | |
| C38 | H75 | sing | 1.09Å | 1.10Å | |
| C39 | N15 | sing | 1.47Å | 1.47Å | |
| C39 | H76 | sing | 1.09Å | 1.10Å | |
| C39 | H77 | sing | 1.09Å | 1.10Å | |
| N15 | C40 | sing | 1.47Å | 1.47Å | |
| N15 | H78 | sing | 1.01Å | 1.00Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C40 | H79 | sing | 1.09Å | 1.10Å | |
| C40 | H80 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C41 | H81 | sing | 1.09Å | 1.10Å | |
| C41 | H82 | sing | 1.09Å | 1.10Å | |
| C42 | N16 | sing | 1.47Å | 1.46Å | |
| C42 | H83 | sing | 1.09Å | 1.10Å | |
| C42 | H84 | sing | 1.09Å | 1.10Å | |
| N16 | H85 | sing | 1.01Å | 1.00Å | |
| N16 | H86 | sing | 1.01Å | 1.00Å | |
| C4 | N5 | sing | 1.35Å | 1.34Å | |
| C13 | N7 | sing | 1.35Å | 1.34Å | |
| C15 | N8 | sing | 1.35Å | 1.34Å | |
| C22 | N10 | sing | 1.35Å | 1.34Å | |
| C23 | N12 | sing | 1.35Å | 1.34Å | |
| C31 | N13 | sing | 1.35Å | 1.34Å | |
| C35 | N14 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C10 | N3 | 119.3° | 120.0° |
| N4 | C10 | N1 | 119.0° | 120.0° |
| C10 | N4 | H21 | 112.0° | 120.0° |
| N3 | C10 | N1 | 121.6° | 120.0° |
| C10 | N3 | C9 | 123.8° | 120.0° |
| C10 | N3 | H20 | 118.1° | 120.0° |
| C10 | N1 | H14 | 120.0° | 120.0° |
| C10 | N1 | H15 | 120.0° | 120.0° |
| N3 | C9 | C8 | 118.1° | 109.5° |
| N3 | C9 | H18 | 107.3° | 109.5° |
| N3 | C9 | H19 | 107.3° | 109.5° |
| C9 | N3 | H20 | 118.1° | 120.0° |
| C9 | C8 | C7 | 105.0° | 109.5° |
| C9 | C8 | H16 | 110.6° | 109.4° |
| C9 | C8 | H17 | 110.6° | 109.5° |
| C8 | C9 | H18 | 107.3° | 109.4° |
| C8 | C9 | H19 | 107.3° | 109.5° |
| C8 | C7 | C3 | 120.3° | 109.4° |
| C8 | C7 | H12 | 106.7° | 109.5° |
| C8 | C7 | H13 | 106.7° | 109.5° |
| C7 | C8 | H16 | 110.6° | 109.5° |
| C7 | C8 | H17 | 110.6° | 109.5° |
| C7 | C3 | N2 | 107.8° | 109.5° |
| C7 | C3 | C6 | 115.3° | 109.5° |
| C7 | C3 | H4 | 107.0° | 109.5° |
| C3 | C7 | H12 | 106.7° | 109.5° |
| C3 | C7 | H13 | 106.7° | 109.5° |
| N2 | C3 | C6 | 111.7° | 109.4° |
| N2 | C3 | H4 | 107.7° | 109.4° |
| C3 | N2 | H10 | 109.5° | 111.0° |
| C3 | N2 | H11 | 109.5° | 111.0° |
| C3 | C6 | O4 | 107.2° | 109.5° |
| C3 | C6 | C2 | 115.6° | 109.5° |
| C6 | C3 | H4 | 107.0° | 109.5° |
| C3 | C6 | H8 | 108.2° | 109.4° |
| O4 | C6 | C2 | 108.1° | 109.5° |
| O4 | C6 | H8 | 109.6° | 109.4° |
| C6 | O4 | H9 | 109.5° | 114.0° |
| C6 | C2 | C5 | 118.1° | 109.5° |
| C6 | C2 | H2 | 107.3° | 109.5° |
| C6 | C2 | H3 | 107.3° | 109.5° |
| C2 | C6 | H8 | 108.1° | 109.5° |
| C2 | C5 | O3 | 108.9° | 109.5° |
| C2 | C5 | C1 | 112.5° | 109.5° |
| C5 | C2 | H2 | 107.3° | 109.4° |
| C5 | C2 | H3 | 107.3° | 109.4° |
| C2 | C5 | H6 | 107.8° | 109.5° |
| O3 | C5 | C1 | 110.7° | 109.5° |
| O3 | C5 | H6 | 109.1° | 109.4° |
| C5 | O3 | H7 | 109.5° | 114.0° |
| C5 | C1 | O2 | 111.3° | 109.5° |
| C5 | C1 | C4 | 108.4° | 109.4° |
| C5 | C1 | H1 | 108.1° | 109.5° |
| C1 | C5 | H6 | 107.7° | 109.5° |
| O2 | C1 | C4 | 110.9° | 109.5° |
| O2 | C1 | H1 | 109.6° | 109.5° |
| C1 | O2 | H5 | 109.5° | 114.1° |
| C1 | C4 | O1 | 119.8° | 119.9° |
| C4 | C1 | H1 | 108.3° | 109.5° |
| C1 | C4 | N5 | 116.6° | 120.0° |
| O1 | C4 | N5 | 123.6° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H10 | N2 | H11 | 109.4° | 111.0° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | N1 | H15 | 120.0° | 120.0° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.4° |
| C11 | N5 | H22 | 118.8° | 120.0° |
| N5 | C11 | C12 | 109.9° | 109.5° |
| N5 | C11 | C13 | 114.7° | 109.5° |
| N5 | C11 | H23 | 108.1° | 109.5° |
| C11 | N5 | C4 | 122.4° | 120.0° |
| H22 | N5 | C4 | 118.8° | 120.0° |
| C12 | C11 | C13 | 109.4° | 109.5° |
| C12 | C11 | H23 | 107.3° | 109.4° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C11 | C12 | H25 | 109.5° | 109.5° |
| C11 | C12 | H26 | 109.5° | 109.4° |
| C13 | C11 | H23 | 107.2° | 109.4° |
| C11 | C13 | O5 | 119.3° | 120.0° |
| C11 | C13 | N7 | 117.5° | 120.0° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H24 | C12 | H26 | 109.5° | 109.5° |
| H25 | C12 | H26 | 109.5° | 109.5° |
| O5 | C13 | N7 | 123.2° | 120.0° |
| N7 | C14 | C15 | 114.4° | 109.4° |
| N7 | C14 | C16 | 110.2° | 109.5° |
| N7 | C14 | H27 | 107.3° | 109.5° |
| C14 | N7 | H34 | 117.8° | 120.0° |
| C14 | N7 | C13 | 124.4° | 120.0° |
| C15 | C14 | C16 | 111.7° | 109.5° |
| C14 | C15 | O6 | 119.9° | 120.0° |
| C15 | C14 | H27 | 106.3° | 109.4° |
| C14 | C15 | N8 | 117.0° | 120.0° |
| C14 | C16 | N6 | 110.4° | 109.5° |
| C16 | C14 | H27 | 106.4° | 109.5° |
| C14 | C16 | H28 | 109.3° | 109.5° |
| C14 | C16 | H29 | 109.2° | 109.5° |
| O6 | C15 | N8 | 123.1° | 120.0° |
| C16 | N6 | C17 | 111.2° | 111.1° |
| N6 | C16 | H28 | 109.3° | 109.5° |
| N6 | C16 | H29 | 109.2° | 109.4° |
| C16 | N6 | H30 | 109.0° | 111.0° |
| C17 | N6 | H30 | 109.0° | 111.0° |
| N6 | C17 | H31 | 109.5° | 109.5° |
| N6 | C17 | H32 | 109.4° | 109.5° |
| N6 | C17 | H33 | 109.4° | 109.4° |
| H28 | C16 | H29 | 109.5° | 109.4° |
| H31 | C17 | H32 | 109.5° | 109.5° |
| H31 | C17 | H33 | 109.5° | 109.4° |
| H32 | C17 | H33 | 109.5° | 109.4° |
| H34 | N7 | C13 | 117.8° | 120.0° |
| N8 | C18 | C19 | 109.8° | 109.4° |
| N8 | C18 | C22 | 114.5° | 109.5° |
| C18 | N8 | H35 | 118.6° | 120.0° |
| N8 | C18 | H36 | 107.5° | 109.5° |
| C18 | N8 | C15 | 122.8° | 120.0° |
| C19 | C18 | C22 | 111.4° | 109.4° |
| C18 | C19 | C20 | 110.9° | 109.5° |
| C19 | C18 | H36 | 106.6° | 109.5° |
| C18 | C19 | H37 | 109.1° | 109.5° |
| C18 | C19 | H38 | 109.1° | 109.5° |
| C18 | C22 | O7 | 118.6° | 120.0° |
| C22 | C18 | H36 | 106.6° | 109.5° |
| C18 | C22 | N10 | 118.7° | 120.0° |
| C19 | C20 | C21 | 114.3° | 109.4° |
| C20 | C19 | H37 | 109.1° | 109.5° |
| C20 | C19 | H38 | 109.1° | 109.5° |
| C19 | C20 | H39 | 108.2° | 109.5° |
| C19 | C20 | H40 | 108.2° | 109.5° |
| C20 | C21 | N9 | 111.2° | 109.4° |
| C21 | C20 | H39 | 108.2° | 109.5° |
| C21 | C20 | H40 | 108.3° | 109.5° |
| C20 | C21 | H41 | 109.0° | 109.5° |
| C20 | C21 | H42 | 109.0° | 109.5° |
| N9 | C21 | H41 | 109.1° | 109.4° |
| N9 | C21 | H42 | 109.0° | 109.5° |
| C21 | N9 | H43 | 109.5° | 111.0° |
| C21 | N9 | H44 | 109.5° | 111.0° |
| O7 | C22 | N10 | 122.7° | 120.0° |
| H35 | N8 | C15 | 118.6° | 120.0° |
| H37 | C19 | H38 | 109.5° | 109.5° |
| H39 | C20 | H40 | 109.5° | 109.5° |
| H41 | C21 | H42 | 109.5° | 109.5° |
| H43 | N9 | H44 | 109.4° | 111.0° |
| O8 | C23 | C24 | 119.6° | 119.9° |
| O8 | C23 | N12 | 122.8° | 120.1° |
| C23 | C24 | C25 | 110.9° | 109.5° |
| C23 | C24 | H45 | 109.1° | 109.4° |
| C23 | C24 | H46 | 109.1° | 109.5° |
| C24 | C23 | N12 | 117.5° | 120.0° |
| C24 | C25 | O10 | 107.8° | 109.4° |
| C24 | C25 | C26 | 113.3° | 109.5° |
| C25 | C24 | H45 | 109.1° | 109.5° |
| C25 | C24 | H46 | 109.1° | 109.5° |
| C24 | C25 | H47 | 108.6° | 109.4° |
| O10 | C25 | C26 | 108.8° | 109.5° |
| O10 | C25 | H47 | 109.8° | 109.5° |
| C25 | O10 | H55 | 109.5° | 114.1° |
| C25 | C26 | C28 | 113.5° | 109.5° |
| C26 | C25 | H47 | 108.6° | 109.5° |
| C25 | C26 | H48 | 108.4° | 109.5° |
| C25 | C26 | H49 | 108.4° | 109.4° |
| C26 | C28 | O9 | 108.8° | 109.5° |
| C26 | C28 | C29 | 112.7° | 109.5° |
| C28 | C26 | H48 | 108.5° | 109.5° |
| C28 | C26 | H49 | 108.5° | 109.5° |
| C26 | C28 | H52 | 108.2° | 109.4° |
| O9 | C28 | C29 | 109.7° | 109.5° |
| O9 | C28 | H52 | 109.5° | 109.5° |
| C28 | O9 | H54 | 109.5° | 114.0° |
| C28 | C29 | N10 | 110.5° | 109.5° |
| C28 | C29 | C27 | 110.2° | 109.5° |
| C29 | C28 | H52 | 108.0° | 109.5° |
| C28 | C29 | H53 | 107.8° | 109.5° |
| N10 | C29 | C27 | 111.4° | 109.5° |
| N10 | C29 | H53 | 108.7° | 109.4° |
| C29 | N10 | H56 | 117.1° | 120.0° |
| C29 | N10 | C22 | 125.8° | 120.0° |
| C29 | C27 | O11 | 111.2° | 109.5° |
| C29 | C27 | H50 | 109.0° | 109.5° |
| C29 | C27 | H51 | 109.1° | 109.4° |
| C27 | C29 | H53 | 108.1° | 109.5° |
| O11 | C27 | H50 | 109.0° | 109.5° |
| O11 | C27 | H51 | 109.0° | 109.5° |
| C27 | O11 | H57 | 109.5° | 114.0° |
| H45 | C24 | H46 | 109.5° | 109.5° |
| H48 | C26 | H49 | 109.5° | 109.4° |
| H50 | C27 | H51 | 109.4° | 109.5° |
| H56 | N10 | C22 | 117.1° | 120.0° |
| N12 | C30 | C31 | 113.5° | 109.5° |
| N12 | C30 | C32 | 109.6° | 109.5° |
| N12 | C30 | H58 | 108.2° | 109.4° |
| C30 | N12 | H65 | 118.6° | 120.0° |
| C30 | N12 | C23 | 122.9° | 120.0° |
| C31 | C30 | C32 | 110.8° | 109.5° |
| C30 | C31 | O12 | 118.6° | 120.0° |
| C31 | C30 | H58 | 107.2° | 109.5° |
| C30 | C31 | N13 | 118.9° | 120.0° |
| C30 | C32 | N11 | 111.8° | 109.5° |
| C32 | C30 | H58 | 107.3° | 109.5° |
| C30 | C32 | H59 | 108.9° | 109.5° |
| C30 | C32 | H60 | 108.9° | 109.5° |
| O12 | C31 | N13 | 122.5° | 120.0° |
| C32 | N11 | C33 | 110.8° | 111.0° |
| N11 | C32 | H59 | 108.9° | 109.5° |
| N11 | C32 | H60 | 108.9° | 109.4° |
| C32 | N11 | H61 | 109.1° | 111.0° |
| C33 | N11 | H61 | 109.1° | 111.0° |
| N11 | C33 | H62 | 109.5° | 109.4° |
| N11 | C33 | H63 | 109.5° | 109.5° |
| N11 | C33 | H64 | 109.5° | 109.4° |
| H59 | C32 | H60 | 109.5° | 109.5° |
| H62 | C33 | H63 | 109.5° | 109.5° |
| H62 | C33 | H64 | 109.5° | 109.5° |
| H63 | C33 | H64 | 109.5° | 109.5° |
| H65 | N12 | C23 | 118.6° | 120.1° |
| C34 | N13 | H66 | 119.1° | 120.0° |
| N13 | C34 | C35 | 107.5° | 109.4° |
| N13 | C34 | H67 | 110.0° | 109.5° |
| N13 | C34 | H68 | 110.0° | 109.4° |
| C34 | N13 | C31 | 121.7° | 120.0° |
| H66 | N13 | C31 | 119.1° | 120.0° |
| C35 | C34 | H67 | 110.0° | 109.5° |
| C35 | C34 | H68 | 110.0° | 109.5° |
| C34 | C35 | O13 | 118.4° | 120.0° |
| C34 | C35 | N14 | 120.7° | 120.0° |
| H67 | C34 | H68 | 109.5° | 109.5° |
| O13 | C35 | N14 | 120.9° | 120.0° |
| C36 | N14 | H69 | 116.8° | 120.0° |
| N14 | C36 | C37 | 109.8° | 109.5° |
| N14 | C36 | H70 | 109.4° | 109.5° |
| N14 | C36 | H71 | 109.4° | 109.5° |
| C36 | N14 | C35 | 126.3° | 120.0° |
| H69 | N14 | C35 | 116.8° | 120.0° |
| C37 | C36 | H70 | 109.4° | 109.5° |
| C37 | C36 | H71 | 109.4° | 109.5° |
| C36 | C37 | C38 | 116.3° | 109.5° |
| C36 | C37 | H72 | 107.7° | 109.5° |
| C36 | C37 | H73 | 107.7° | 109.4° |
| H70 | C36 | H71 | 109.4° | 109.5° |
| C38 | C37 | H72 | 107.7° | 109.5° |
| C38 | C37 | H73 | 107.7° | 109.5° |
| C37 | C38 | C39 | 115.0° | 109.5° |
| C37 | C38 | H74 | 108.1° | 109.5° |
| C37 | C38 | H75 | 108.1° | 109.5° |
| H72 | C37 | H73 | 109.5° | 109.5° |
| C39 | C38 | H74 | 108.1° | 109.5° |
| C39 | C38 | H75 | 108.1° | 109.4° |
| C38 | C39 | N15 | 111.8° | 109.5° |
| C38 | C39 | H76 | 108.9° | 109.5° |
| C38 | C39 | H77 | 108.9° | 109.5° |
| H74 | C38 | H75 | 109.5° | 109.5° |
| N15 | C39 | H76 | 108.9° | 109.4° |
| N15 | C39 | H77 | 108.9° | 109.5° |
| C39 | N15 | C40 | 115.3° | 111.1° |
| C39 | N15 | H78 | 108.0° | 110.9° |
| H76 | C39 | H77 | 109.5° | 109.4° |
| C40 | N15 | H78 | 108.0° | 111.0° |
| N15 | C40 | C41 | 112.1° | 109.5° |
| N15 | C40 | H79 | 108.8° | 109.5° |
| N15 | C40 | H80 | 108.8° | 109.5° |
| C41 | C40 | H79 | 108.8° | 109.5° |
| C41 | C40 | H80 | 108.8° | 109.5° |
| C40 | C41 | C42 | 113.1° | 109.5° |
| C40 | C41 | H81 | 108.6° | 109.5° |
| C40 | C41 | H82 | 108.6° | 109.4° |
| H79 | C40 | H80 | 109.5° | 109.4° |
| C42 | C41 | H81 | 108.5° | 109.5° |
| C42 | C41 | H82 | 108.5° | 109.5° |
| C41 | C42 | N16 | 112.8° | 109.5° |
| C41 | C42 | H83 | 108.6° | 109.5° |
| C41 | C42 | H84 | 108.6° | 109.5° |
| H81 | C41 | H82 | 109.5° | 109.5° |
| N16 | C42 | H83 | 108.6° | 109.5° |
| N16 | C42 | H84 | 108.6° | 109.5° |
| C42 | N16 | H85 | 109.5° | 111.0° |
| C42 | N16 | H86 | 109.5° | 111.0° |
| H83 | C42 | H84 | 109.5° | 109.4° |
| H85 | N16 | H86 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C10 | N3 | N1 | 179.1° | 179.9° |
| N4 | C10 | N3 | C9 | 178.8° | 0.1° |
| N4 | C10 | N1 | H14 | 179.1° | 180.0° |
| N4 | C10 | N1 | H15 | 0.9° | 0.2° |
| N4 | C10 | N3 | H20 | 1.2° | 180.0° |
| C10 | N3 | C9 | H20 | 180.0° | 179.9° |
| C10 | N3 | C9 | C8 | 168.7° | 180.0° |
| N3 | C10 | N1 | H14 | 0.0° | 0.1° |
| N3 | C10 | N1 | H15 | 180.0° | 179.7° |
| C10 | N3 | C9 | H18 | 70.1° | 60.1° |
| C10 | N3 | C9 | H19 | 47.5° | 59.9° |
| N3 | C10 | N4 | H21 | 179.1° | 180.0° |
| N1 | C10 | N3 | C9 | 2.1° | 180.0° |
| C10 | N1 | H14 | H15 | 180.0° | 179.8° |
| N1 | C10 | N3 | H20 | 177.9° | 0.1° |
| N1 | C10 | N4 | H21 | 0.0° | 0.1° |
| N3 | C9 | C8 | H18 | 121.2° | 120.0° |
| N3 | C9 | C8 | H19 | 121.2° | 120.0° |
| N3 | C9 | C8 | C7 | 178.6° | 180.0° |
| N3 | C9 | C8 | H16 | 59.3° | 60.0° |
| N3 | C9 | C8 | H17 | 62.1° | 60.0° |
| N3 | C9 | H18 | H19 | 116.1° | 120.1° |
| C9 | C8 | C7 | H16 | 119.3° | 120.0° |
| C9 | C8 | C7 | H17 | 119.3° | 120.0° |
| C9 | C8 | C7 | C3 | 178.9° | 180.0° |
| C9 | C8 | C7 | H12 | 59.6° | 60.0° |
| C9 | C8 | C7 | H13 | 57.4° | 60.0° |
| C9 | C8 | H16 | H17 | 122.1° | 120.0° |
| C8 | C9 | H18 | H19 | 116.1° | 119.9° |
| C8 | C9 | N3 | H20 | 11.3° | 0.0° |
| C8 | C7 | C3 | H12 | 121.5° | 120.0° |
| C8 | C7 | C3 | H13 | 121.5° | 120.0° |
| C8 | C7 | C3 | N2 | 153.6° | 65.0° |
| C8 | C7 | C3 | C6 | 80.9° | 175.0° |
| C8 | C7 | C3 | H4 | 37.9° | 55.0° |
| C8 | C7 | H12 | H13 | 115.1° | 120.0° |
| C7 | C8 | H16 | H17 | 122.1° | 120.1° |
| C7 | C8 | C9 | H18 | 60.2° | 59.9° |
| C7 | C8 | C9 | H19 | 57.4° | 60.0° |
| C7 | C3 | N2 | C6 | 127.6° | 120.0° |
| C7 | C3 | N2 | H4 | 115.2° | 120.0° |
| C7 | C3 | C6 | H4 | 118.9° | 120.0° |
| C7 | C3 | C6 | O4 | 171.3° | 60.0° |
| C7 | C3 | C6 | C2 | 68.1° | 180.0° |
| C7 | C3 | C6 | H8 | 53.2° | 60.0° |
| C7 | C3 | N2 | H10 | 180.0° | 60.0° |
| C7 | C3 | N2 | H11 | 60.0° | 176.0° |
| C3 | C7 | H12 | H13 | 115.1° | 120.0° |
| C3 | C7 | C8 | H16 | 59.6° | 60.0° |
| C3 | C7 | C8 | H17 | 61.8° | 60.0° |
| N2 | C3 | C6 | H4 | 117.6° | 119.9° |
| N2 | C3 | C6 | O4 | 65.2° | 180.0° |
| N2 | C3 | C6 | C2 | 55.4° | 60.0° |
| N2 | C3 | C6 | H8 | 176.7° | 60.1° |
| C3 | N2 | H10 | H11 | 120.0° | 123.9° |
| N2 | C3 | C7 | H12 | 32.1° | 175.0° |
| N2 | C3 | C7 | H13 | 84.9° | 55.0° |
| C3 | C6 | O4 | C2 | 125.2° | 120.0° |
| C3 | C6 | O4 | H8 | 117.1° | 119.9° |
| C3 | C6 | C2 | H8 | 121.4° | 120.0° |
| C3 | C6 | C2 | C5 | 174.6° | 175.0° |
| C3 | C6 | C2 | H2 | 64.1° | 55.0° |
| C3 | C6 | C2 | H3 | 53.4° | 65.0° |
| C3 | C6 | O4 | H9 | 180.0° | 60.0° |
| C6 | C3 | N2 | H10 | 52.4° | 60.0° |
| C6 | C3 | N2 | H11 | 172.4° | 63.9° |
| C6 | C3 | C7 | H12 | 157.6° | 55.0° |
| C6 | C3 | C7 | H13 | 40.6° | 65.0° |
| O4 | C6 | C2 | H8 | 118.5° | 120.0° |
| O4 | C6 | C2 | C5 | 65.3° | 65.0° |
| O4 | C6 | C2 | H2 | 56.0° | 175.0° |
| O4 | C6 | C2 | H3 | 173.5° | 55.0° |
| O4 | C6 | C3 | H4 | 52.4° | 60.1° |
| C6 | C2 | C5 | H2 | 121.2° | 120.0° |
| C6 | C2 | C5 | H3 | 121.2° | 120.0° |
| C6 | C2 | C5 | O3 | 62.4° | 65.0° |
| C6 | C2 | C5 | C1 | 174.5° | 175.0° |
| C6 | C2 | H2 | H3 | 116.1° | 120.0° |
| C2 | C6 | C3 | H4 | 173.0° | 60.0° |
| C6 | C2 | C5 | H6 | 55.9° | 55.0° |
| C2 | C6 | O4 | H9 | 54.8° | 60.1° |
| C2 | C5 | O3 | C1 | 124.2° | 120.0° |
| C2 | C5 | O3 | H6 | 117.5° | 120.0° |
| C2 | C5 | C1 | H6 | 118.7° | 120.0° |
| C2 | C5 | C1 | O2 | 48.3° | 55.0° |
| C2 | C5 | C1 | C4 | 170.6° | 175.0° |
| C2 | C5 | C1 | H1 | 72.2° | 65.0° |
| C5 | C2 | H2 | H3 | 116.1° | 119.9° |
| C2 | C5 | O3 | H7 | 180.0° | 60.0° |
| C5 | C2 | C6 | H8 | 53.3° | 55.0° |
| O3 | C5 | C1 | H6 | 119.2° | 120.0° |
| O3 | C5 | C1 | O2 | 73.9° | 65.0° |
| O3 | C5 | C1 | C4 | 48.4° | 55.0° |
| O3 | C5 | C1 | H1 | 165.6° | 174.9° |
| O3 | C5 | C2 | H2 | 176.4° | 55.0° |
| O3 | C5 | C2 | H3 | 58.9° | 175.0° |
| C5 | C1 | O2 | C4 | 120.9° | 119.9° |
| C5 | C1 | O2 | H1 | 119.6° | 120.0° |
| C5 | C1 | C4 | H1 | 117.1° | 120.0° |
| C5 | C1 | C4 | O1 | 54.1° | 115.1° |
| C1 | C5 | C2 | H2 | 53.3° | 65.0° |
| C1 | C5 | C2 | H3 | 64.3° | 55.0° |
| C5 | C1 | O2 | H5 | 180.0° | 60.0° |
| C1 | C5 | O3 | H7 | 55.8° | 60.1° |
| C5 | C1 | C4 | N5 | 126.3° | 65.0° |
| O2 | C1 | C4 | H1 | 120.3° | 120.1° |
| O2 | C1 | C4 | O1 | 176.7° | 4.9° |
| O2 | C1 | C5 | H6 | 166.9° | 175.0° |
| O2 | C1 | C4 | N5 | 3.7° | 175.0° |
| C1 | C4 | O1 | N5 | 179.6° | 179.9° |
| C4 | C1 | O2 | H5 | 59.2° | 60.0° |
| C4 | C1 | C5 | H6 | 70.8° | 65.0° |
| C1 | C4 | N5 | C11 | 177.6° | 180.0° |
| C1 | C4 | N5 | H22 | 2.4° | 0.0° |
| O1 | C4 | C1 | H1 | 63.0° | 125.0° |
| O1 | C4 | N5 | C11 | 2.0° | 0.1° |
| O1 | C4 | N5 | H22 | 178.0° | 179.9° |
| H1 | C1 | O2 | H5 | 60.4° | 180.0° |
| H1 | C1 | C5 | H6 | 46.4° | 55.0° |
| H1 | C1 | C4 | N5 | 116.6° | 54.9° |
| H2 | C2 | C5 | H6 | 65.3° | 175.0° |
| H2 | C2 | C6 | H8 | 174.5° | 65.0° |
| H3 | C2 | C5 | H6 | 177.1° | 65.0° |
| H3 | C2 | C6 | H8 | 67.9° | 175.0° |
| H4 | C3 | C6 | H8 | 65.6° | 180.0° |
| H4 | C3 | N2 | H10 | 64.8° | 180.0° |
| H4 | C3 | N2 | H11 | 55.2° | 56.0° |
| H4 | C3 | C7 | H12 | 83.6° | 65.0° |
| H4 | C3 | C7 | H13 | 159.4° | 174.9° |
| H6 | C5 | O3 | H7 | 62.5° | 180.0° |
| H8 | C6 | O4 | H9 | 62.8° | 179.9° |
| H12 | C7 | C8 | H16 | 178.8° | 179.9° |
| H12 | C7 | C8 | H17 | 59.7° | 60.0° |
| H13 | C7 | C8 | H16 | 61.9° | 59.9° |
| H13 | C7 | C8 | H17 | 176.7° | 180.0° |
| H16 | C8 | C9 | H18 | 179.5° | 179.9° |
| H16 | C8 | C9 | H19 | 61.9° | 60.0° |
| H17 | C8 | C9 | H18 | 59.1° | 60.1° |
| H17 | C8 | C9 | H19 | 176.7° | 180.0° |
| H18 | C9 | N3 | H20 | 109.9° | 120.0° |
| H19 | C9 | N3 | H20 | 132.5° | 120.0° |
| C11 | N5 | H22 | C4 | 180.0° | 180.0° |
| N5 | C11 | C12 | C13 | 126.7° | 120.1° |
| N5 | C11 | C12 | H23 | 117.3° | 120.0° |
| N5 | C11 | C13 | H23 | 120.0° | 120.0° |
| N5 | C11 | C12 | H24 | 180.0° | 60.0° |
| N5 | C11 | C12 | H25 | 60.0° | 180.0° |
| N5 | C11 | C12 | H26 | 60.0° | 60.0° |
| N5 | C11 | C13 | O5 | 152.0° | 0.1° |
| N5 | C11 | C13 | N7 | 24.8° | 180.0° |
| H22 | N5 | C11 | C12 | 7.5° | 95.0° |
| H22 | N5 | C11 | C13 | 116.1° | 25.0° |
| H22 | N5 | C11 | H23 | 124.3° | 145.0° |
| C12 | C11 | C13 | H23 | 116.0° | 119.9° |
| C11 | C12 | H24 | H25 | 120.0° | 120.0° |
| C11 | C12 | H24 | H26 | 120.0° | 120.0° |
| C11 | C12 | H25 | H26 | 120.0° | 120.0° |
| C12 | C11 | C13 | O5 | 84.1° | 120.0° |
| C12 | C11 | N5 | C4 | 172.4° | 85.0° |
| C12 | C11 | C13 | N7 | 99.1° | 59.9° |
| C13 | C11 | C12 | H24 | 53.3° | 180.0° |
| C13 | C11 | C12 | H25 | 66.7° | 59.9° |
| C13 | C11 | C12 | H26 | 173.3° | 60.1° |
| C11 | C13 | O5 | N7 | 176.6° | 179.9° |
| C11 | C13 | N7 | C14 | 168.9° | 179.9° |
| C11 | C13 | N7 | H34 | 11.1° | 0.0° |
| C13 | C11 | N5 | C4 | 63.9° | 155.0° |
| H23 | C11 | C12 | H24 | 62.7° | 60.1° |
| H23 | C11 | C12 | H25 | 177.3° | 60.0° |
| H23 | C11 | C12 | H26 | 57.3° | 180.0° |
| H23 | C11 | C13 | O5 | 32.0° | 120.1° |
| H23 | C11 | N5 | C4 | 55.7° | 35.0° |
| H23 | C11 | C13 | N7 | 144.9° | 60.0° |
| H24 | C12 | H25 | H26 | 120.0° | 120.0° |
| O5 | C13 | N7 | C14 | 7.8° | 0.0° |
| O5 | C13 | N7 | H34 | 172.2° | 180.0° |
| N7 | C14 | C15 | C16 | 126.1° | 120.0° |
| N7 | C14 | C15 | H27 | 118.2° | 120.0° |
| N7 | C14 | C16 | H27 | 116.0° | 120.0° |
| N7 | C14 | C15 | O6 | 149.7° | 0.0° |
| N7 | C14 | C16 | N6 | 162.5° | 55.0° |
| N7 | C14 | C16 | H28 | 42.4° | 65.0° |
| N7 | C14 | C16 | H29 | 77.3° | 175.0° |
| C14 | N7 | H34 | C13 | 180.0° | 180.0° |
| N7 | C14 | C15 | N8 | 32.2° | 180.0° |
| C15 | C14 | C16 | H27 | 115.6° | 120.0° |
| C14 | C15 | O6 | N8 | 178.0° | 180.0° |
| C15 | C14 | C16 | N6 | 69.1° | 175.0° |
| C15 | C14 | C16 | H28 | 170.8° | 55.0° |
| C15 | C14 | C16 | H29 | 51.1° | 65.0° |
| C15 | C14 | N7 | H34 | 124.9° | 25.0° |
| C14 | C15 | N8 | C18 | 178.6° | 180.0° |
| C14 | C15 | N8 | H35 | 1.4° | 0.0° |
| C15 | C14 | N7 | C13 | 55.2° | 155.0° |
| C16 | C14 | C15 | O6 | 23.6° | 120.0° |
| C14 | C16 | N6 | H28 | 120.2° | 120.0° |
| C14 | C16 | N6 | H29 | 120.1° | 120.0° |
| C14 | C16 | N6 | C17 | 168.3° | 180.0° |
| C14 | C16 | H28 | H29 | 119.6° | 120.1° |
| C14 | C16 | N6 | H30 | 71.5° | 56.0° |
| C16 | C14 | N7 | H34 | 108.2° | 95.0° |
| C16 | C14 | N7 | C13 | 71.8° | 85.0° |
| C16 | C14 | C15 | N8 | 158.3° | 60.0° |
| O6 | C15 | C14 | H27 | 92.1° | 120.0° |
| O6 | C15 | N8 | C18 | 3.3° | 0.1° |
| O6 | C15 | N8 | H35 | 176.7° | 180.0° |
| C16 | N6 | C17 | H30 | 120.2° | 124.0° |
| N6 | C16 | C14 | H27 | 46.6° | 65.0° |
| N6 | C16 | H28 | H29 | 119.6° | 119.9° |
| C16 | N6 | C17 | H31 | 180.0° | 59.9° |
| C16 | N6 | C17 | H32 | 60.0° | 180.0° |
| C16 | N6 | C17 | H33 | 60.0° | 60.0° |
| C17 | N6 | C16 | H28 | 48.1° | 59.9° |
| C17 | N6 | C16 | H29 | 71.6° | 60.0° |
| N6 | C17 | H31 | H32 | 120.0° | 120.1° |
| N6 | C17 | H31 | H33 | 120.0° | 119.9° |
| N6 | C17 | H32 | H33 | 120.0° | 120.0° |
| H27 | C14 | C16 | H28 | 73.6° | 175.0° |
| H27 | C14 | C16 | H29 | 166.7° | 55.0° |
| H27 | C14 | N7 | H34 | 7.2° | 145.0° |
| H27 | C14 | N7 | C13 | 172.8° | 35.0° |
| H27 | C14 | C15 | N8 | 86.0° | 60.0° |
| H28 | C16 | N6 | H30 | 168.3° | 176.1° |
| H29 | C16 | N6 | H30 | 48.6° | 64.0° |
| H30 | N6 | C17 | H31 | 59.8° | 64.1° |
| H30 | N6 | C17 | H32 | 179.8° | 56.0° |
| H30 | N6 | C17 | H33 | 60.2° | 176.0° |
| H31 | C17 | H32 | H33 | 120.0° | 120.0° |
| N8 | C18 | C19 | C22 | 127.9° | 120.0° |
| N8 | C18 | C19 | H36 | 116.2° | 120.0° |
| N8 | C18 | C22 | H36 | 118.8° | 120.0° |
| N8 | C18 | C19 | C20 | 69.8° | 65.0° |
| N8 | C18 | C22 | O7 | 148.8° | 0.1° |
| C18 | N8 | H35 | C15 | 180.0° | 179.9° |
| N8 | C18 | C19 | H37 | 170.0° | 175.0° |
| N8 | C18 | C19 | H38 | 50.4° | 55.0° |
| N8 | C18 | C22 | N10 | 31.7° | 180.0° |
| C19 | C18 | C22 | H36 | 115.9° | 120.0° |
| C18 | C19 | C20 | H37 | 120.2° | 120.0° |
| C18 | C19 | C20 | H38 | 120.2° | 120.0° |
| C18 | C19 | C20 | C21 | 159.1° | 180.0° |
| C19 | C18 | C22 | O7 | 85.9° | 120.0° |
| C19 | C18 | N8 | H35 | 23.9° | 95.0° |
| C18 | C19 | H37 | H38 | 119.4° | 120.0° |
| C18 | C19 | C20 | H39 | 38.4° | 60.0° |
| C18 | C19 | C20 | H40 | 80.2° | 60.0° |
| C19 | C18 | N8 | C15 | 156.2° | 85.0° |
| C19 | C18 | C22 | N10 | 93.6° | 60.0° |
| C22 | C18 | C19 | C20 | 162.3° | 175.0° |
| C18 | C22 | O7 | N10 | 179.4° | 179.9° |
| C22 | C18 | N8 | H35 | 102.3° | 24.9° |
| C22 | C18 | C19 | H37 | 42.1° | 55.0° |
| C22 | C18 | C19 | H38 | 77.5° | 65.0° |
| C18 | C22 | N10 | C29 | 176.6° | 180.0° |
| C18 | C22 | N10 | H56 | 3.4° | 0.0° |
| C22 | C18 | N8 | C15 | 77.7° | 155.0° |
| C19 | C20 | C21 | H39 | 120.7° | 119.9° |
| C19 | C20 | C21 | H40 | 120.7° | 120.0° |
| C19 | C20 | C21 | N9 | 165.4° | 180.0° |
| C20 | C19 | C18 | H36 | 46.4° | 55.0° |
| C20 | C19 | H37 | H38 | 119.3° | 120.0° |
| C19 | C20 | H39 | H40 | 117.8° | 120.0° |
| C19 | C20 | C21 | H41 | 74.3° | 60.1° |
| C19 | C20 | C21 | H42 | 45.1° | 60.0° |
| C20 | C21 | N9 | H41 | 120.3° | 119.9° |
| C20 | C21 | N9 | H42 | 120.3° | 120.0° |
| C21 | C20 | C19 | H37 | 80.7° | 60.0° |
| C21 | C20 | C19 | H38 | 38.9° | 60.0° |
| C21 | C20 | H39 | H40 | 117.8° | 120.0° |
| C20 | C21 | H41 | H42 | 119.2° | 120.0° |
| C20 | C21 | N9 | H43 | 180.0° | 180.0° |
| C20 | C21 | N9 | H44 | 60.0° | 56.1° |
| N9 | C21 | C20 | H39 | 44.7° | 60.1° |
| N9 | C21 | C20 | H40 | 73.9° | 60.0° |
| N9 | C21 | H41 | H42 | 119.2° | 120.0° |
| C21 | N9 | H43 | H44 | 120.0° | 123.9° |
| O7 | C22 | C18 | H36 | 30.0° | 120.0° |
| O7 | C22 | N10 | C29 | 2.8° | 0.0° |
| O7 | C22 | N10 | H56 | 177.2° | 180.0° |
| H35 | N8 | C18 | H36 | 139.4° | 145.0° |
| H36 | C18 | C19 | H37 | 73.8° | 65.1° |
| H36 | C18 | C19 | H38 | 166.6° | 174.9° |
| H36 | C18 | N8 | C15 | 40.6° | 34.9° |
| H36 | C18 | C22 | N10 | 150.5° | 60.0° |
| H37 | C19 | C20 | H39 | 158.6° | 179.9° |
| H37 | C19 | C20 | H40 | 40.1° | 60.0° |
| H38 | C19 | C20 | H39 | 81.8° | 59.9° |
| H38 | C19 | C20 | H40 | 159.6° | 180.0° |
| H39 | C20 | C21 | H41 | 165.0° | NaN° |
| H39 | C20 | C21 | H42 | 75.6° | 59.9° |
| H40 | C20 | C21 | H41 | 46.4° | 59.9° |
| H40 | C20 | C21 | H42 | 165.8° | 180.0° |
| H41 | C21 | N9 | H43 | 59.7° | 60.1° |
| H41 | C21 | N9 | H44 | 179.7° | 176.1° |
| H42 | C21 | N9 | H43 | 59.7° | 60.0° |
| H42 | C21 | N9 | H44 | 60.3° | 63.9° |
| O8 | C23 | C24 | N12 | 175.5° | 180.0° |
| O8 | C23 | C24 | C25 | 63.3° | 0.0° |
| O8 | C23 | C24 | H45 | 176.5° | 120.0° |
| O8 | C23 | C24 | H46 | 56.9° | 120.0° |
| O8 | C23 | N12 | C30 | 4.8° | 0.0° |
| O8 | C23 | N12 | H65 | 175.2° | 179.9° |
| C23 | C24 | C25 | H45 | 120.2° | 120.0° |
| C23 | C24 | C25 | H46 | 120.2° | 120.0° |
| C23 | C24 | C25 | O10 | 53.4° | 65.0° |
| C23 | C24 | C25 | C26 | 173.8° | 175.0° |
| C23 | C24 | H45 | H46 | 119.3° | 120.0° |
| C23 | C24 | C25 | H47 | 65.5° | 55.0° |
| C24 | C23 | N12 | C30 | 170.5° | 180.0° |
| C24 | C23 | N12 | H65 | 9.5° | 0.0° |
| C24 | C25 | O10 | C26 | 123.2° | 120.0° |
| C24 | C25 | O10 | H47 | 118.1° | 120.0° |
| C24 | C25 | C26 | H47 | 120.7° | 120.0° |
| C24 | C25 | C26 | C28 | 178.3° | 175.0° |
| C25 | C24 | H45 | H46 | 119.3° | 120.0° |
| C24 | C25 | C26 | H48 | 57.7° | 65.0° |
| C24 | C25 | C26 | H49 | 61.1° | 55.0° |
| C24 | C25 | O10 | H55 | 180.0° | 60.0° |
| C25 | C24 | C23 | N12 | 112.2° | 180.0° |
| O10 | C25 | C26 | H47 | 119.4° | 120.0° |
| O10 | C25 | C26 | C28 | 58.4° | 65.0° |
| O10 | C25 | C24 | H45 | 66.8° | 55.0° |
| O10 | C25 | C24 | H46 | 173.6° | 175.0° |
| O10 | C25 | C26 | H48 | 62.2° | 55.0° |
| O10 | C25 | C26 | H49 | 179.0° | 174.9° |
| C25 | C26 | C28 | H48 | 120.6° | 120.0° |
| C25 | C26 | C28 | H49 | 120.6° | 120.0° |
| C25 | C26 | C28 | O9 | 67.0° | 65.0° |
| C25 | C26 | C28 | C29 | 171.1° | 175.0° |
| C26 | C25 | C24 | H45 | 53.6° | 65.0° |
| C26 | C25 | C24 | H46 | 66.0° | 55.0° |
| C25 | C26 | H48 | H49 | 118.1° | 119.9° |
| C25 | C26 | C28 | H52 | 51.8° | 55.0° |
| C26 | C25 | O10 | H55 | 56.8° | 60.0° |
| C26 | C28 | O9 | C29 | 123.7° | 120.0° |
| C26 | C28 | O9 | H52 | 118.0° | 120.0° |
| C26 | C28 | C29 | H52 | 119.4° | 120.0° |
| C26 | C28 | C29 | N10 | 70.0° | 60.0° |
| C26 | C28 | C29 | C27 | 166.4° | 180.0° |
| C28 | C26 | C25 | H47 | 61.0° | 55.0° |
| C28 | C26 | H48 | H49 | 118.2° | 120.0° |
| C26 | C28 | C29 | H53 | 48.7° | 60.0° |
| C26 | C28 | O9 | H54 | 180.0° | 60.0° |
| O9 | C28 | C29 | H52 | 119.2° | 120.1° |
| O9 | C28 | C29 | N10 | 51.3° | 60.0° |
| O9 | C28 | C29 | C27 | 72.2° | 60.0° |
| O9 | C28 | C26 | H48 | 172.4° | 175.0° |
| O9 | C28 | C26 | H49 | 53.6° | 55.0° |
| O9 | C28 | C29 | H53 | 170.0° | 180.0° |
| C28 | C29 | N10 | C27 | 122.8° | 120.0° |
| C28 | C29 | N10 | H53 | 118.2° | 120.0° |
| C28 | C29 | C27 | H53 | 117.6° | 120.0° |
| C28 | C29 | C27 | O11 | 157.8° | 55.0° |
| C29 | C28 | C26 | H48 | 50.6° | 55.0° |
| C29 | C28 | C26 | H49 | 68.3° | 65.0° |
| C28 | C29 | C27 | H50 | 82.0° | 65.0° |
| C28 | C29 | C27 | H51 | 37.5° | 175.0° |
| C29 | C28 | O9 | H54 | 56.3° | 60.0° |
| C28 | C29 | N10 | H56 | 64.8° | 25.0° |
| C28 | C29 | N10 | C22 | 115.2° | 155.0° |
| N10 | C29 | C27 | H53 | 119.4° | 120.0° |
| N10 | C29 | C27 | O11 | 79.2° | 65.0° |
| N10 | C29 | C27 | H50 | 41.1° | 175.0° |
| N10 | C29 | C27 | H51 | 160.5° | 55.0° |
| N10 | C29 | C28 | H52 | 170.5° | 180.0° |
| C29 | N10 | H56 | C22 | 180.0° | 180.0° |
| C29 | C27 | O11 | H50 | 120.3° | 120.0° |
| C29 | C27 | O11 | H51 | 120.3° | 120.0° |
| C29 | C27 | H50 | H51 | 119.2° | 120.0° |
| C27 | C29 | C28 | H52 | 47.0° | 60.0° |
| C27 | C29 | N10 | H56 | 58.0° | 95.0° |
| C29 | C27 | O11 | H57 | 180.0° | 180.0° |
| C27 | C29 | N10 | C22 | 122.0° | 85.0° |
| O11 | C27 | H50 | H51 | 119.2° | 120.0° |
| O11 | C27 | C29 | H53 | 40.1° | 175.0° |
| H45 | C24 | C25 | H47 | 174.2° | 175.0° |
| H45 | C24 | C23 | N12 | 8.0° | 60.0° |
| H46 | C24 | C25 | H47 | 54.7° | 65.0° |
| H46 | C24 | C23 | N12 | 127.5° | 60.0° |
| H47 | C25 | C26 | H48 | 178.4° | 175.0° |
| H47 | C25 | C26 | H49 | 59.6° | 65.0° |
| H47 | C25 | O10 | H55 | 61.9° | 180.0° |
| H48 | C26 | C28 | H52 | 68.8° | 65.0° |
| H49 | C26 | C28 | H52 | 172.4° | 175.0° |
| H50 | C27 | C29 | H53 | 160.4° | 55.0° |
| H50 | C27 | O11 | H57 | 59.7° | 60.0° |
| H51 | C27 | C29 | H53 | 80.1° | 65.0° |
| H51 | C27 | O11 | H57 | 59.7° | 60.0° |
| H52 | C28 | C29 | H53 | 70.8° | 60.0° |
| H52 | C28 | O9 | H54 | 62.0° | 180.0° |
| H53 | C29 | N10 | H56 | 177.0° | 145.0° |
| H53 | C29 | N10 | C22 | 3.0° | 35.0° |
| N12 | C30 | C31 | C32 | 123.8° | 120.0° |
| N12 | C30 | C31 | H58 | 119.4° | 119.9° |
| N12 | C30 | C32 | H58 | 117.3° | 120.0° |
| N12 | C30 | C31 | O12 | 178.0° | 0.0° |
| N12 | C30 | C32 | N11 | 64.1° | 55.0° |
| N12 | C30 | C32 | H59 | 56.3° | 65.0° |
| N12 | C30 | C32 | H60 | 175.6° | 175.0° |
| C30 | N12 | H65 | C23 | 180.0° | 180.0° |
| N12 | C30 | C31 | N13 | 4.4° | 180.0° |
| C31 | C30 | C32 | H58 | 116.7° | 120.0° |
| C30 | C31 | O12 | N13 | 177.6° | 180.0° |
| C31 | C30 | C32 | N11 | 169.9° | 175.0° |
| C31 | C30 | C32 | H59 | 69.7° | 55.0° |
| C31 | C30 | C32 | H60 | 49.6° | 65.0° |
| C31 | C30 | N12 | H65 | 85.7° | 25.0° |
| C30 | C31 | N13 | C34 | 167.1° | 180.0° |
| C30 | C31 | N13 | H66 | 12.9° | 0.0° |
| C31 | C30 | N12 | C23 | 94.3° | 155.0° |
| C32 | C30 | C31 | O12 | 54.2° | 120.0° |
| C30 | C32 | N11 | H59 | 120.3° | 120.0° |
| C30 | C32 | N11 | H60 | 120.3° | 120.0° |
| C30 | C32 | N11 | C33 | 168.2° | 180.0° |
| C30 | C32 | H59 | H60 | 119.0° | 120.0° |
| C30 | C32 | N11 | H61 | 48.0° | 56.0° |
| C32 | C30 | N12 | H65 | 38.7° | 95.0° |
| C32 | C30 | N12 | C23 | 141.2° | 85.0° |
| C32 | C30 | C31 | N13 | 128.2° | 60.0° |
| O12 | C31 | C30 | H58 | 62.6° | 119.9° |
| O12 | C31 | N13 | C34 | 15.3° | 0.0° |
| O12 | C31 | N13 | H66 | 164.6° | 180.0° |
| C32 | N11 | C33 | H61 | 120.2° | 124.0° |
| N11 | C32 | C30 | H58 | 53.2° | 65.0° |
| N11 | C32 | H59 | H60 | 118.9° | 120.0° |
| C32 | N11 | C33 | H62 | 180.0° | 60.0° |
| C32 | N11 | C33 | H63 | 60.0° | 180.0° |
| C32 | N11 | C33 | H64 | 60.0° | 60.0° |
| C33 | N11 | C32 | H59 | 71.5° | 60.0° |
| C33 | N11 | C32 | H60 | 47.8° | 60.0° |
| N11 | C33 | H62 | H63 | 120.0° | 120.0° |
| N11 | C33 | H62 | H64 | 120.0° | 120.0° |
| N11 | C33 | H63 | H64 | 120.0° | 120.0° |
| H58 | C30 | C32 | H59 | 173.5° | 175.0° |
| H58 | C30 | C32 | H60 | 67.1° | 55.0° |
| H58 | C30 | N12 | H65 | 155.4° | 144.9° |
| H58 | C30 | N12 | C23 | 24.5° | 35.0° |
| H58 | C30 | C31 | N13 | 115.1° | 60.1° |
| H59 | C32 | N11 | H61 | 168.3° | 176.0° |
| H60 | C32 | N11 | H61 | 72.3° | 63.9° |
| H61 | N11 | C33 | H62 | 59.8° | 64.0° |
| H61 | N11 | C33 | H63 | 179.8° | 56.0° |
| H61 | N11 | C33 | H64 | 60.2° | 176.0° |
| H62 | C33 | H63 | H64 | 120.0° | 120.0° |
| C34 | N13 | H66 | C31 | 180.0° | 180.0° |
| N13 | C34 | C35 | H67 | 119.7° | 120.0° |
| N13 | C34 | C35 | H68 | 119.7° | 119.9° |
| N13 | C34 | H67 | H68 | 121.0° | 120.0° |
| N13 | C34 | C35 | O13 | 67.0° | 0.1° |
| N13 | C34 | C35 | N14 | 112.9° | 180.0° |
| H66 | N13 | C34 | C35 | 118.7° | 0.1° |
| H66 | N13 | C34 | H67 | 1.0° | 120.0° |
| H66 | N13 | C34 | H68 | 121.6° | 120.0° |
| C35 | C34 | H67 | H68 | 120.9° | 120.0° |
| C34 | C35 | O13 | N14 | 179.9° | 179.9° |
| C34 | C35 | N14 | C36 | 27.0° | 180.0° |
| C34 | C35 | N14 | H69 | 152.9° | 0.1° |
| C35 | C34 | N13 | C31 | 61.3° | 180.0° |
| H67 | C34 | C35 | O13 | 52.7° | 119.9° |
| H67 | C34 | N13 | C31 | 179.0° | 60.0° |
| H67 | C34 | C35 | N14 | 127.5° | 60.0° |
| H68 | C34 | C35 | O13 | 173.3° | 120.0° |
| H68 | C34 | N13 | C31 | 58.3° | 60.0° |
| H68 | C34 | C35 | N14 | 6.8° | 60.1° |
| O13 | C35 | N14 | C36 | 153.1° | 0.1° |
| O13 | C35 | N14 | H69 | 26.9° | 180.0° |
| C36 | N14 | H69 | C35 | 180.0° | 180.0° |
| N14 | C36 | C37 | H70 | 120.1° | 120.0° |
| N14 | C36 | C37 | H71 | 120.1° | 120.0° |
| N14 | C36 | H70 | H71 | 119.9° | 120.0° |
| N14 | C36 | C37 | C38 | 165.7° | 180.0° |
| N14 | C36 | C37 | H72 | 44.7° | 60.0° |
| N14 | C36 | C37 | H73 | 73.3° | 60.0° |
| H69 | N14 | C36 | C37 | 102.9° | 0.0° |
| H69 | N14 | C36 | H70 | 137.1° | 120.0° |
| H69 | N14 | C36 | H71 | 17.2° | 120.0° |
| C37 | C36 | H70 | H71 | 119.9° | 120.0° |
| C36 | C37 | C38 | H72 | 121.0° | 120.0° |
| C36 | C37 | C38 | H73 | 121.0° | 119.9° |
| C36 | C37 | H72 | H73 | 116.9° | 120.0° |
| C36 | C37 | C38 | C39 | 53.9° | 180.0° |
| C36 | C37 | C38 | H74 | 174.7° | 60.0° |
| C36 | C37 | C38 | H75 | 66.9° | 60.1° |
| C37 | C36 | N14 | C35 | 77.1° | 180.0° |
| H70 | C36 | C37 | C38 | 74.3° | 60.0° |
| H70 | C36 | C37 | H72 | 164.7° | 180.0° |
| H70 | C36 | C37 | H73 | 46.7° | 60.0° |
| H70 | C36 | N14 | C35 | 42.9° | 60.0° |
| H71 | C36 | C37 | C38 | 45.6° | 60.0° |
| H71 | C36 | C37 | H72 | 75.4° | 60.0° |
| H71 | C36 | C37 | H73 | 166.6° | 180.0° |
| H71 | C36 | N14 | C35 | 162.8° | 60.0° |
| C38 | C37 | H72 | H73 | 116.9° | 120.0° |
| C37 | C38 | C39 | H74 | 120.8° | 120.1° |
| C37 | C38 | C39 | H75 | 120.8° | 120.0° |
| C37 | C38 | H74 | H75 | 117.5° | 120.0° |
| C37 | C38 | C39 | N15 | 155.9° | 179.9° |
| C37 | C38 | C39 | H76 | 83.8° | 60.0° |
| C37 | C38 | C39 | H77 | 35.6° | 60.0° |
| H72 | C37 | C38 | C39 | 67.1° | 60.0° |
| H72 | C37 | C38 | H74 | 53.7° | 180.0° |
| H72 | C37 | C38 | H75 | 172.1° | 60.0° |
| H73 | C37 | C38 | C39 | 174.9° | 60.1° |
| H73 | C37 | C38 | H74 | 64.3° | 60.0° |
| H73 | C37 | C38 | H75 | 54.1° | NaN° |
| C39 | C38 | H74 | H75 | 117.5° | 120.0° |
| C38 | C39 | N15 | H76 | 120.3° | 120.0° |
| C38 | C39 | N15 | H77 | 120.3° | 120.1° |
| C38 | C39 | H76 | H77 | 119.0° | 120.0° |
| C38 | C39 | N15 | C40 | 73.4° | 180.0° |
| C38 | C39 | N15 | H78 | 165.7° | 56.0° |
| H74 | C38 | C39 | N15 | 35.1° | 60.0° |
| H74 | C38 | C39 | H76 | 155.4° | 180.0° |
| H74 | C38 | C39 | H77 | 85.2° | 60.1° |
| H75 | C38 | C39 | N15 | 83.3° | 60.0° |
| H75 | C38 | C39 | H76 | 37.1° | 60.0° |
| H75 | C38 | C39 | H77 | 156.4° | 180.0° |
| N15 | C39 | H76 | H77 | 118.9° | 119.9° |
| C39 | N15 | C40 | H78 | 120.9° | 123.9° |
| C39 | N15 | C40 | C41 | 158.8° | 180.0° |
| C39 | N15 | C40 | H79 | 38.4° | 60.0° |
| C39 | N15 | C40 | H80 | 80.8° | 59.9° |
| H76 | C39 | N15 | C40 | 46.9° | 60.0° |
| H76 | C39 | N15 | H78 | 74.0° | 176.0° |
| H77 | C39 | N15 | C40 | 166.2° | 59.9° |
| H77 | C39 | N15 | H78 | 45.3° | 64.1° |
| N15 | C40 | C41 | H79 | 120.4° | 120.1° |
| N15 | C40 | C41 | H80 | 120.4° | 120.0° |
| N15 | C40 | H79 | H80 | 118.8° | 120.0° |
| N15 | C40 | C41 | C42 | 79.9° | 180.0° |
| N15 | C40 | C41 | H81 | 40.6° | 60.0° |
| N15 | C40 | C41 | H82 | 159.6° | 60.0° |
| H78 | N15 | C40 | C41 | 80.4° | 56.0° |
| H78 | N15 | C40 | H79 | 159.3° | 176.1° |
| H78 | N15 | C40 | H80 | 40.1° | 64.0° |
| C41 | C40 | H79 | H80 | 118.8° | 120.0° |
| C40 | C41 | C42 | H81 | 120.6° | 120.0° |
| C40 | C41 | C42 | H82 | 120.5° | 120.0° |
| C40 | C41 | H81 | H82 | 118.4° | 120.0° |
| C40 | C41 | C42 | N16 | 165.5° | 180.0° |
| C40 | C41 | C42 | H83 | 74.0° | 59.9° |
| C40 | C41 | C42 | H84 | 45.0° | 60.0° |
| H79 | C40 | C41 | C42 | 159.7° | 59.9° |
| H79 | C40 | C41 | H81 | 79.8° | 179.9° |
| H79 | C40 | C41 | H82 | 39.2° | 60.1° |
| H80 | C40 | C41 | C42 | 40.5° | 60.0° |
| H80 | C40 | C41 | H81 | 161.0° | 60.0° |
| H80 | C40 | C41 | H82 | 80.0° | 180.0° |
| C42 | C41 | H81 | H82 | 118.3° | 120.0° |
| C41 | C42 | N16 | H83 | 120.5° | 120.0° |
| C41 | C42 | N16 | H84 | 120.5° | 120.0° |
| C41 | C42 | H83 | H84 | 118.5° | 120.0° |
| C41 | C42 | N16 | H85 | 180.0° | 56.1° |
| C41 | C42 | N16 | H86 | 60.0° | 180.0° |
| H81 | C41 | C42 | N16 | 45.0° | 60.0° |
| H81 | C41 | C42 | H83 | 165.5° | 179.9° |
| H81 | C41 | C42 | H84 | 75.5° | 60.0° |
| H82 | C41 | C42 | N16 | 73.9° | 60.0° |
| H82 | C41 | C42 | H83 | 46.6° | 60.1° |
| H82 | C41 | C42 | H84 | 165.6° | 180.0° |
| N16 | C42 | H83 | H84 | 118.5° | 120.0° |
| C42 | N16 | H85 | H86 | 120.0° | 124.0° |
| H83 | C42 | N16 | H85 | 59.5° | 64.0° |
| H83 | C42 | N16 | H86 | 179.5° | 60.0° |
| H84 | C42 | N16 | H85 | 59.5° | 176.1° |
| H84 | C42 | N16 | H86 | 60.5° | 60.0° |
