PRD_002383
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.51Å | 1.52Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | doub | 1.21Å | 1.18Å | |
| N2 | C4 | sing | 1.48Å | 1.45Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.19Å | |
| C6 | O3 | sing | 1.43Å | 1.40Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| N3 | C7 | sing | 1.48Å | 1.44Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | O4 | doub | 1.21Å | 1.19Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | doub | 1.21Å | 1.26Å | |
| C10 | O6 | sing | 1.34Å | 1.26Å | |
| O6 | H15 | sing | 0.97Å | 0.95Å | |
| N4 | C11 | sing | 1.48Å | 1.46Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C16 | sing | 1.51Å | 1.53Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | N5 | sing | 1.47Å | 1.46Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | C15 | sing | 1.37Å | 1.45Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| C15 | N6 | sing | 1.33Å | 1.26Å | |
| C15 | N7 | doub | 1.33Å | 1.45Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| N7 | H28 | sing | 0.97Å | 1.00Å | |
| C16 | O7 | doub | 1.21Å | 1.19Å | |
| O8 | C18 | doub | 1.21Å | 1.18Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | N8 | sing | 1.48Å | 1.45Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| S1 | C23 | sing | 1.81Å | 1.82Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| S1 | H41 | sing | 1.34Å | 1.30Å | |
| N9 | C24 | sing | 1.48Å | 1.45Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | C26 | sing | 1.53Å | 1.49Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.19Å | |
| C26 | C27 | sing | 1.51Å | 1.48Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | H48 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | H49 | sing | 1.08Å | 1.08Å | |
| C32 | H50 | sing | 1.08Å | 1.08Å | |
| N10 | C33 | sing | 1.48Å | 1.45Å | |
| N10 | H51 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.52Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | O10 | doub | 1.21Å | 1.20Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | H56 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | H58 | sing | 1.09Å | 1.10Å | |
| C38 | H59 | sing | 1.09Å | 1.10Å | |
| C38 | H60 | sing | 1.09Å | 1.10Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| N11 | C39 | sing | 1.48Å | 1.44Å | |
| N11 | H62 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | O11 | doub | 1.21Å | 1.19Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C41 | H65 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | H66 | sing | 1.09Å | 1.10Å | |
| C42 | H67 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | H68 | sing | 1.09Å | 1.10Å | |
| C43 | H69 | sing | 1.09Å | 1.10Å | |
| C44 | N12 | sing | 1.47Å | 1.45Å | |
| C44 | H70 | sing | 1.09Å | 1.10Å | |
| C44 | H71 | sing | 1.09Å | 1.10Å | |
| N12 | H72 | sing | 1.01Å | 1.00Å | |
| N12 | H73 | sing | 1.01Å | 1.00Å | |
| N12 | H74 | sing | 1.01Å | 1.00Å | |
| N1 | C40 | sing | 1.37Å | 1.45Å | |
| C3 | N2 | sing | 1.36Å | 1.45Å | |
| C5 | N3 | sing | 1.37Å | 1.45Å | |
| C8 | N4 | sing | 1.36Å | 1.44Å | |
| C16 | N8 | sing | 1.37Å | 1.44Å | |
| C18 | N9 | sing | 1.36Å | 1.43Å | |
| C25 | N10 | sing | 1.37Å | 1.44Å | |
| C34 | N11 | sing | 1.36Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.1° | 122.3° |
| N1 | C1 | C2 | 107.8° | 109.6° |
| N1 | C1 | C3 | 111.8° | 108.7° |
| N1 | C1 | H2 | 110.5° | 109.7° |
| C1 | N1 | C40 | 121.9° | 115.4° |
| H1 | N1 | C40 | 119.0° | 122.3° |
| C2 | C1 | C3 | 107.9° | 109.6° |
| C2 | C1 | H2 | 109.3° | 109.6° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C3 | C1 | H2 | 109.4° | 109.8° |
| C1 | C3 | O1 | 119.6° | 120.5° |
| C1 | C3 | N2 | 120.3° | 119.0° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| O1 | C3 | N2 | 120.1° | 120.5° |
| C4 | N2 | H6 | 119.4° | 121.7° |
| N2 | C4 | C5 | 110.5° | 108.8° |
| N2 | C4 | C6 | 108.0° | 109.6° |
| N2 | C4 | H7 | 112.2° | 109.6° |
| C4 | N2 | C3 | 121.2° | 116.6° |
| H6 | N2 | C3 | 119.4° | 121.7° |
| C5 | C4 | C6 | 103.7° | 109.6° |
| C5 | C4 | H7 | 111.2° | 109.6° |
| C4 | C5 | O2 | 120.6° | 120.6° |
| C4 | C5 | N3 | 118.7° | 118.7° |
| C6 | C4 | H7 | 110.9° | 109.7° |
| C4 | C6 | O3 | 108.8° | 109.5° |
| C4 | C6 | H8 | 109.6° | 109.5° |
| C4 | C6 | H9 | 109.6° | 109.4° |
| O2 | C5 | N3 | 120.6° | 120.7° |
| O3 | C6 | H8 | 109.7° | 109.5° |
| O3 | C6 | H9 | 109.7° | 109.5° |
| C6 | O3 | H10 | 109.5° | 114.0° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| C7 | N3 | H11 | 120.2° | 122.3° |
| N3 | C7 | C8 | 101.9° | 108.6° |
| N3 | C7 | C9 | 108.6° | 109.6° |
| N3 | C7 | H12 | 112.7° | 109.6° |
| C7 | N3 | C5 | 119.6° | 115.4° |
| H11 | N3 | C5 | 120.2° | 122.3° |
| C8 | C7 | C9 | 110.4° | 109.6° |
| C8 | C7 | H12 | 111.3° | 109.6° |
| C7 | C8 | O4 | 120.8° | 120.5° |
| C7 | C8 | N4 | 118.6° | 119.1° |
| C9 | C7 | H12 | 111.5° | 109.8° |
| C7 | C9 | C10 | 112.0° | 109.5° |
| C7 | C9 | H13 | 108.8° | 109.5° |
| C7 | C9 | H14 | 108.9° | 109.5° |
| O4 | C8 | N4 | 120.5° | 120.5° |
| C10 | C9 | H13 | 108.8° | 109.5° |
| C10 | C9 | H14 | 108.9° | 109.5° |
| C9 | C10 | O5 | 119.3° | 120.0° |
| C9 | C10 | O6 | 120.0° | 120.0° |
| H13 | C9 | H14 | 109.4° | 109.4° |
| O5 | C10 | O6 | 120.7° | 120.0° |
| C10 | O6 | H15 | 109.6° | 117.0° |
| C11 | N4 | H16 | 118.4° | 121.8° |
| N4 | C11 | C12 | 108.8° | 109.6° |
| N4 | C11 | C16 | 115.6° | 108.8° |
| N4 | C11 | H17 | 107.5° | 109.6° |
| C11 | N4 | C8 | 123.2° | 116.6° |
| H16 | N4 | C8 | 118.4° | 121.7° |
| C12 | C11 | C16 | 111.2° | 109.5° |
| C12 | C11 | H17 | 106.6° | 109.6° |
| C11 | C12 | C13 | 108.9° | 109.4° |
| C11 | C12 | H18 | 109.7° | 109.5° |
| C11 | C12 | H19 | 109.6° | 109.5° |
| C16 | C11 | H17 | 106.6° | 109.7° |
| C11 | C16 | O7 | 122.9° | 120.6° |
| C11 | C16 | N8 | 117.6° | 118.8° |
| C13 | C12 | H18 | 109.6° | 109.4° |
| C13 | C12 | H19 | 109.6° | 109.5° |
| C12 | C13 | C14 | 114.1° | 109.5° |
| C12 | C13 | H20 | 108.3° | 109.5° |
| C12 | C13 | H21 | 108.3° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| C14 | C13 | H20 | 108.3° | 109.4° |
| C14 | C13 | H21 | 108.3° | 109.4° |
| C13 | C14 | N5 | 112.0° | 109.5° |
| C13 | C14 | H22 | 108.9° | 109.5° |
| C13 | C14 | H23 | 108.9° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| N5 | C14 | H22 | 108.8° | 109.5° |
| N5 | C14 | H23 | 108.8° | 109.5° |
| C14 | N5 | C15 | 120.9° | 120.0° |
| C14 | N5 | H24 | 119.5° | 120.0° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| C15 | N5 | H24 | 119.5° | 120.0° |
| N5 | C15 | N6 | 120.0° | 119.9° |
| N5 | C15 | N7 | 119.6° | 120.0° |
| N6 | C15 | N7 | 120.5° | 120.1° |
| C15 | N6 | H25 | 120.0° | 120.1° |
| C15 | N6 | H26 | 120.0° | 119.9° |
| C15 | N7 | H27 | 120.0° | 119.9° |
| C15 | N7 | H28 | 120.0° | 120.0° |
| H25 | N6 | H26 | 120.0° | 120.0° |
| H27 | N7 | H28 | 119.9° | 120.0° |
| O7 | C16 | N8 | 119.5° | 120.6° |
| O8 | C18 | C17 | 121.4° | 120.4° |
| O8 | C18 | N9 | 118.9° | 120.5° |
| C18 | C17 | N8 | 113.6° | 108.6° |
| C18 | C17 | C19 | 111.2° | 109.6° |
| C18 | C17 | H30 | 108.3° | 109.6° |
| C17 | C18 | N9 | 119.7° | 119.1° |
| N8 | C17 | C19 | 106.4° | 109.6° |
| C17 | N8 | H29 | 120.2° | 122.3° |
| N8 | C17 | H30 | 109.1° | 109.6° |
| C17 | N8 | C16 | 119.7° | 115.4° |
| C17 | C19 | C20 | 109.6° | 109.5° |
| C19 | C17 | H30 | 108.0° | 109.8° |
| C17 | C19 | H31 | 109.4° | 109.4° |
| C17 | C19 | H32 | 109.4° | 109.5° |
| C19 | C20 | C21 | 112.3° | 109.5° |
| C20 | C19 | H31 | 109.5° | 109.5° |
| C20 | C19 | H32 | 109.4° | 109.5° |
| C19 | C20 | H33 | 108.7° | 109.5° |
| C19 | C20 | H34 | 108.7° | 109.5° |
| C20 | C21 | C22 | 111.6° | 109.5° |
| C21 | C20 | H33 | 108.8° | 109.5° |
| C21 | C20 | H34 | 108.7° | 109.5° |
| C20 | C21 | H35 | 108.9° | 109.4° |
| C20 | C21 | H36 | 108.9° | 109.5° |
| S1 | C23 | C22 | 110.0° | 109.5° |
| S1 | C23 | H39 | 109.3° | 109.5° |
| S1 | C23 | H40 | 109.3° | 109.5° |
| C23 | S1 | H41 | 102.0° | 103.0° |
| C23 | C22 | C21 | 110.1° | 109.5° |
| C23 | C22 | H37 | 109.3° | 109.4° |
| C23 | C22 | H38 | 109.3° | 109.5° |
| C22 | C23 | H39 | 109.4° | 109.5° |
| C22 | C23 | H40 | 109.4° | 109.5° |
| C22 | C21 | H35 | 109.0° | 109.5° |
| C22 | C21 | H36 | 108.9° | 109.5° |
| C21 | C22 | H37 | 109.3° | 109.5° |
| C21 | C22 | H38 | 109.3° | 109.5° |
| H29 | N8 | C16 | 120.1° | 122.3° |
| H31 | C19 | H32 | 109.4° | 109.5° |
| H33 | C20 | H34 | 109.5° | 109.4° |
| H35 | C21 | H36 | 109.5° | 109.4° |
| H37 | C22 | H38 | 109.4° | 109.5° |
| H39 | C23 | H40 | 109.4° | 109.4° |
| C24 | N9 | H42 | 121.6° | 121.7° |
| N9 | C24 | C25 | 112.4° | 108.8° |
| N9 | C24 | C26 | 109.6° | 109.6° |
| N9 | C24 | H43 | 115.3° | 109.6° |
| C24 | N9 | C18 | 116.8° | 116.6° |
| H42 | N9 | C18 | 121.6° | 121.7° |
| C25 | C24 | C26 | 87.8° | 109.5° |
| C25 | C24 | H43 | 114.2° | 109.5° |
| C24 | C25 | O9 | 118.4° | 120.6° |
| C24 | C25 | N10 | 119.4° | 118.8° |
| C26 | C24 | H43 | 114.5° | 109.7° |
| C24 | C26 | C27 | 120.4° | 109.4° |
| C24 | C26 | H44 | 106.6° | 109.5° |
| C24 | C26 | H45 | 106.6° | 109.5° |
| O9 | C25 | N10 | 121.9° | 120.6° |
| C27 | C26 | H44 | 106.7° | 109.4° |
| C27 | C26 | H45 | 106.7° | 109.5° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C26 | C27 | C29 | 115.0° | 120.1° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| C28 | C27 | C29 | 124.8° | 120.0° |
| C27 | C28 | C30 | 115.5° | 120.0° |
| C27 | C28 | H46 | 122.2° | 120.0° |
| C27 | C29 | C31 | 119.5° | 120.1° |
| C27 | C29 | H47 | 120.3° | 119.9° |
| C30 | C28 | H46 | 122.3° | 120.0° |
| C28 | C30 | C32 | 120.3° | 120.1° |
| C28 | C30 | H48 | 119.9° | 120.0° |
| C31 | C29 | H47 | 120.2° | 120.0° |
| C29 | C31 | C32 | 116.4° | 120.0° |
| C29 | C31 | H49 | 121.9° | 120.0° |
| C32 | C30 | H48 | 119.9° | 119.9° |
| C30 | C32 | C31 | 123.6° | 120.0° |
| C30 | C32 | H50 | 118.2° | 120.1° |
| C32 | C31 | H49 | 121.8° | 120.0° |
| C31 | C32 | H50 | 118.2° | 119.9° |
| C33 | N10 | H51 | 120.6° | 122.3° |
| N10 | C33 | C34 | 107.0° | 108.6° |
| N10 | C33 | C35 | 106.1° | 109.6° |
| N10 | C33 | H52 | 111.8° | 109.7° |
| C33 | N10 | C25 | 118.8° | 115.4° |
| H51 | N10 | C25 | 120.6° | 122.3° |
| C34 | C33 | C35 | 110.6° | 109.6° |
| C34 | C33 | H52 | 110.6° | 109.6° |
| C33 | C34 | O10 | 123.5° | 120.5° |
| C33 | C34 | N11 | 116.8° | 119.1° |
| C35 | C33 | H52 | 110.6° | 109.7° |
| C33 | C35 | C36 | 111.7° | 109.5° |
| C33 | C35 | H53 | 108.9° | 109.5° |
| C33 | C35 | H54 | 108.9° | 109.5° |
| O10 | C34 | N11 | 119.7° | 120.5° |
| C36 | C35 | H53 | 108.9° | 109.4° |
| C36 | C35 | H54 | 109.0° | 109.4° |
| C35 | C36 | C37 | 111.3° | 109.5° |
| C35 | C36 | H55 | 109.0° | 109.5° |
| C35 | C36 | H56 | 109.0° | 109.5° |
| H53 | C35 | H54 | 109.5° | 109.5° |
| C37 | C36 | H55 | 109.0° | 109.5° |
| C37 | C36 | H56 | 109.1° | 109.5° |
| C36 | C37 | C38 | 112.2° | 109.5° |
| C36 | C37 | H57 | 108.8° | 109.5° |
| C36 | C37 | H58 | 108.9° | 109.5° |
| H55 | C36 | H56 | 109.5° | 109.5° |
| C38 | C37 | H57 | 108.7° | 109.4° |
| C38 | C37 | H58 | 108.8° | 109.5° |
| C37 | C38 | H59 | 109.5° | 109.4° |
| C37 | C38 | H60 | 109.4° | 109.4° |
| C37 | C38 | H61 | 109.4° | 109.5° |
| H57 | C37 | H58 | 109.5° | 109.5° |
| H59 | C38 | H60 | 109.5° | 109.5° |
| H59 | C38 | H61 | 109.5° | 109.5° |
| H60 | C38 | H61 | 109.5° | 109.5° |
| C39 | N11 | H62 | 119.4° | 121.7° |
| N11 | C39 | C40 | 108.3° | 109.0° |
| N11 | C39 | C41 | 107.5° | 109.6° |
| N11 | C39 | H63 | 111.2° | 109.6° |
| C39 | N11 | C34 | 121.1° | 116.6° |
| H62 | N11 | C34 | 119.5° | 121.7° |
| C40 | C39 | C41 | 109.7° | 109.3° |
| C40 | C39 | H63 | 110.1° | 109.7° |
| C39 | C40 | O11 | 120.8° | 120.6° |
| C39 | C40 | N1 | 118.2° | 118.7° |
| C41 | C39 | H63 | 109.9° | 109.6° |
| C39 | C41 | C42 | 112.3° | 109.5° |
| C39 | C41 | H64 | 108.8° | 109.5° |
| C39 | C41 | H65 | 108.8° | 109.5° |
| O11 | C40 | N1 | 121.0° | 120.6° |
| C42 | C41 | H64 | 108.7° | 109.5° |
| C42 | C41 | H65 | 108.8° | 109.5° |
| C41 | C42 | C43 | 112.4° | 109.5° |
| C41 | C42 | H66 | 108.7° | 109.4° |
| C41 | C42 | H67 | 108.8° | 109.4° |
| H64 | C41 | H65 | 109.5° | 109.5° |
| C43 | C42 | H66 | 108.7° | 109.5° |
| C43 | C42 | H67 | 108.7° | 109.5° |
| C42 | C43 | C44 | 110.6° | 109.5° |
| C42 | C43 | H68 | 109.1° | 109.5° |
| C42 | C43 | H69 | 109.2° | 109.5° |
| H66 | C42 | H67 | 109.5° | 109.5° |
| C44 | C43 | H68 | 109.2° | 109.5° |
| C44 | C43 | H69 | 109.2° | 109.4° |
| C43 | C44 | N12 | 110.3° | 109.5° |
| C43 | C44 | H70 | 109.2° | 109.5° |
| C43 | C44 | H71 | 109.3° | 109.5° |
| H68 | C43 | H69 | 109.5° | 109.4° |
| N12 | C44 | H70 | 109.2° | 109.5° |
| N12 | C44 | H71 | 109.3° | 109.4° |
| C44 | N12 | H72 | 109.4° | 109.5° |
| C44 | N12 | H73 | 109.5° | 109.5° |
| C44 | N12 | H74 | 109.5° | 109.4° |
| H70 | C44 | H71 | 109.5° | 109.5° |
| H72 | N12 | H73 | 109.5° | 109.5° |
| H72 | N12 | H74 | 109.5° | 109.4° |
| H73 | N12 | H74 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C40 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 120.9° | 119.1° |
| N1 | C1 | C2 | H2 | 120.2° | 120.4° |
| N1 | C1 | C3 | H2 | 122.7° | 119.9° |
| N1 | C1 | C2 | H3 | 180.0° | 60.0° |
| N1 | C1 | C2 | H4 | 60.0° | 180.0° |
| N1 | C1 | C2 | H5 | 60.0° | 60.0° |
| N1 | C1 | C3 | O1 | 154.4° | 34.3° |
| C1 | N1 | C40 | C39 | 179.5° | 179.8° |
| C1 | N1 | C40 | O11 | 0.1° | 0.0° |
| N1 | C1 | C3 | N2 | 25.6° | 145.6° |
| H1 | N1 | C1 | C2 | 1.4° | 71.5° |
| H1 | N1 | C1 | C3 | 119.8° | 48.2° |
| H1 | N1 | C1 | H2 | 118.0° | 168.1° |
| H1 | N1 | C40 | C39 | 0.5° | 0.4° |
| H1 | N1 | C40 | O11 | 179.9° | 179.8° |
| C2 | C1 | C3 | H2 | 118.9° | 120.4° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 120.0° | 120.1° |
| C2 | C1 | C3 | O1 | 87.2° | 85.4° |
| C2 | C1 | N1 | C40 | 178.6° | 108.2° |
| C2 | C1 | C3 | N2 | 92.8° | 94.6° |
| C3 | C1 | C2 | H3 | 59.1° | 179.2° |
| C3 | C1 | C2 | H4 | 60.9° | 60.9° |
| C3 | C1 | C2 | H5 | 179.0° | 59.2° |
| C1 | C3 | O1 | N2 | 180.0° | 180.0° |
| C1 | C3 | N2 | C4 | 179.3° | 179.9° |
| C1 | C3 | N2 | H6 | 0.7° | 0.0° |
| C3 | C1 | N1 | C40 | 60.2° | 132.1° |
| H2 | C1 | C2 | H3 | 59.8° | 60.3° |
| H2 | C1 | C2 | H4 | 179.8° | 59.6° |
| H2 | C1 | C2 | H5 | 60.1° | 179.7° |
| H2 | C1 | C3 | O1 | 31.7° | 154.2° |
| H2 | C1 | N1 | C40 | 61.9° | 12.1° |
| H2 | C1 | C3 | N2 | 148.4° | 25.7° |
| H3 | C2 | H4 | H5 | 119.9° | 119.9° |
| O1 | C3 | N2 | C4 | 0.6° | 0.1° |
| O1 | C3 | N2 | H6 | 179.4° | 180.0° |
| C4 | N2 | H6 | C3 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 115.5° | 119.8° |
| N2 | C4 | C5 | H7 | 125.3° | 119.8° |
| N2 | C4 | C6 | H7 | 123.3° | 120.4° |
| N2 | C4 | C5 | O2 | 166.2° | 32.6° |
| N2 | C4 | C6 | O3 | 73.3° | 176.6° |
| N2 | C4 | C6 | H8 | 166.8° | 56.6° |
| N2 | C4 | C6 | H9 | 46.6° | 63.4° |
| N2 | C4 | C5 | N3 | 16.4° | 147.3° |
| H6 | N2 | C4 | C5 | 107.3° | 47.4° |
| H6 | N2 | C4 | C6 | 5.5° | 167.2° |
| H6 | N2 | C4 | H7 | 128.0° | 72.4° |
| C5 | C4 | C6 | H7 | 119.4° | 120.3° |
| C4 | C5 | O2 | N3 | 177.4° | 179.9° |
| C5 | C4 | C6 | O3 | 169.5° | 57.3° |
| C5 | C4 | C6 | H8 | 49.5° | 62.7° |
| C5 | C4 | C6 | H9 | 70.6° | 177.3° |
| C4 | C5 | N3 | C7 | 176.6° | 179.8° |
| C4 | C5 | N3 | H11 | 3.3° | 0.1° |
| C5 | C4 | N2 | C3 | 72.7° | 132.7° |
| C6 | C4 | C5 | O2 | 78.3° | 152.4° |
| C4 | C6 | O3 | H8 | 119.9° | 120.0° |
| C4 | C6 | O3 | H9 | 119.9° | 120.0° |
| C4 | C6 | H8 | H9 | 120.2° | 120.0° |
| C4 | C6 | O3 | H10 | 180.0° | 180.0° |
| C6 | C4 | N2 | C3 | 174.6° | 12.9° |
| C6 | C4 | C5 | N3 | 99.1° | 27.5° |
| H7 | C4 | C5 | O2 | 41.0° | 87.2° |
| H7 | C4 | C6 | O3 | 50.0° | 63.0° |
| H7 | C4 | C6 | H8 | 69.9° | 177.0° |
| H7 | C4 | C6 | H9 | 170.0° | 57.0° |
| H7 | C4 | N2 | C3 | 52.0° | 107.5° |
| H7 | C4 | C5 | N3 | 141.6° | 92.8° |
| O2 | C5 | N3 | C7 | 0.8° | 0.1° |
| O2 | C5 | N3 | H11 | 179.2° | 180.0° |
| O3 | C6 | H8 | H9 | 120.4° | 120.0° |
| H8 | C6 | O3 | H10 | 60.1° | 60.0° |
| H9 | C6 | O3 | H10 | 60.1° | 60.1° |
| C7 | N3 | H11 | C5 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 115.2° | 119.8° |
| N3 | C7 | C8 | H12 | 120.4° | 119.7° |
| N3 | C7 | C9 | H12 | 124.7° | 120.4° |
| N3 | C7 | C8 | O4 | 63.7° | 28.2° |
| N3 | C7 | C9 | C10 | 178.0° | 62.1° |
| N3 | C7 | C9 | H13 | 61.6° | 177.9° |
| N3 | C7 | C9 | H14 | 57.6° | 57.9° |
| N3 | C7 | C8 | N4 | 113.7° | 151.8° |
| H11 | N3 | C7 | C8 | 86.6° | 52.1° |
| H11 | N3 | C7 | C9 | 30.0° | 171.9° |
| H11 | N3 | C7 | H12 | 154.0° | 67.5° |
| C8 | C7 | C9 | H12 | 124.3° | 120.4° |
| C7 | C8 | O4 | N4 | 177.4° | 180.0° |
| C8 | C7 | C9 | C10 | 67.0° | 57.1° |
| C8 | C7 | C9 | H13 | 172.6° | 62.9° |
| C8 | C7 | C9 | H14 | 53.4° | 177.1° |
| C7 | C8 | N4 | C11 | 177.2° | 180.0° |
| C7 | C8 | N4 | H16 | 2.7° | 0.1° |
| C8 | C7 | N3 | C5 | 93.4° | 127.8° |
| C9 | C7 | C8 | O4 | 51.5° | 148.0° |
| C7 | C9 | C10 | H13 | 120.4° | 120.0° |
| C7 | C9 | C10 | H14 | 120.4° | 120.0° |
| C7 | C9 | H13 | H14 | 118.8° | 120.0° |
| C7 | C9 | C10 | O5 | 77.6° | 0.0° |
| C7 | C9 | C10 | O6 | 102.5° | 180.0° |
| C9 | C7 | N3 | C5 | 150.1° | 8.0° |
| C9 | C7 | C8 | N4 | 131.1° | 32.0° |
| H12 | C7 | C8 | O4 | 175.9° | 91.5° |
| H12 | C7 | C9 | C10 | 57.3° | 177.5° |
| H12 | C7 | C9 | H13 | 63.1° | 57.5° |
| H12 | C7 | C9 | H14 | 177.7° | 62.5° |
| H12 | C7 | N3 | C5 | 26.0° | 112.5° |
| H12 | C7 | C8 | N4 | 6.6° | 88.6° |
| O4 | C8 | N4 | C11 | 0.3° | 0.0° |
| O4 | C8 | N4 | H16 | 179.9° | 179.9° |
| C10 | C9 | H13 | H14 | 118.8° | 120.0° |
| C9 | C10 | O5 | O6 | 179.9° | 180.0° |
| C9 | C10 | O6 | H15 | 179.8° | 180.0° |
| H13 | C9 | C10 | O5 | 162.0° | 120.0° |
| H13 | C9 | C10 | O6 | 17.9° | 60.0° |
| H14 | C9 | C10 | O5 | 42.8° | 120.0° |
| H14 | C9 | C10 | O6 | 137.1° | 60.0° |
| O5 | C10 | O6 | H15 | 0.0° | 0.0° |
| C11 | N4 | H16 | C8 | 179.9° | 179.9° |
| N4 | C11 | C12 | C16 | 128.5° | 119.3° |
| N4 | C11 | C12 | H17 | 115.7° | 120.3° |
| N4 | C11 | C16 | H17 | 119.5° | 119.9° |
| N4 | C11 | C12 | C13 | 56.0° | 75.6° |
| N4 | C11 | C12 | H18 | 175.9° | 164.5° |
| N4 | C11 | C12 | H19 | 63.9° | 44.4° |
| N4 | C11 | C16 | O7 | 130.6° | 12.7° |
| N4 | C11 | C16 | N8 | 50.8° | 167.4° |
| H16 | N4 | C11 | C12 | 99.6° | 177.8° |
| H16 | N4 | C11 | C16 | 134.4° | 58.0° |
| H16 | N4 | C11 | H17 | 15.4° | 61.9° |
| C12 | C11 | C16 | H17 | 115.9° | 120.3° |
| C11 | C12 | C13 | H18 | 119.9° | 120.0° |
| C11 | C12 | C13 | H19 | 119.9° | 120.0° |
| C11 | C12 | H18 | H19 | 120.3° | 120.0° |
| C11 | C12 | C13 | C14 | 177.0° | 178.4° |
| C11 | C12 | C13 | H20 | 62.3° | 61.6° |
| C11 | C12 | C13 | H21 | 56.3° | 58.4° |
| C12 | C11 | C16 | O7 | 5.9° | 132.5° |
| C12 | C11 | N4 | C8 | 80.2° | 2.3° |
| C12 | C11 | C16 | N8 | 175.5° | 47.6° |
| C16 | C11 | C12 | C13 | 175.6° | 165.1° |
| C16 | C11 | C12 | H18 | 55.7° | 45.2° |
| C16 | C11 | C12 | H19 | 64.5° | 74.9° |
| C11 | C16 | O7 | N8 | 178.6° | 180.0° |
| C11 | C16 | N8 | C17 | 176.4° | 179.3° |
| C11 | C16 | N8 | H29 | 3.6° | 0.8° |
| C16 | C11 | N4 | C8 | 45.7° | 122.1° |
| H17 | C11 | C12 | C13 | 59.7° | 44.7° |
| H17 | C11 | C12 | H18 | 60.2° | 75.2° |
| H17 | C11 | C12 | H19 | 179.6° | 164.7° |
| H17 | C11 | C16 | O7 | 109.9° | 107.2° |
| H17 | C11 | N4 | C8 | 164.7° | 118.0° |
| H17 | C11 | C16 | N8 | 68.7° | 72.7° |
| C13 | C12 | H18 | H19 | 120.3° | 120.0° |
| C12 | C13 | C14 | H20 | 120.7° | 120.1° |
| C12 | C13 | C14 | H21 | 120.7° | 120.0° |
| C12 | C13 | H20 | H21 | 117.9° | 120.1° |
| C12 | C13 | C14 | N5 | 61.9° | 180.0° |
| C12 | C13 | C14 | H22 | 58.5° | 60.0° |
| C12 | C13 | C14 | H23 | 177.8° | 60.0° |
| H18 | C12 | C13 | C14 | 57.1° | 58.4° |
| H18 | C12 | C13 | H20 | 177.7° | 178.4° |
| H18 | C12 | C13 | H21 | 63.6° | 61.6° |
| H19 | C12 | C13 | C14 | 63.1° | 61.7° |
| H19 | C12 | C13 | H20 | 57.6° | 58.3° |
| H19 | C12 | C13 | H21 | 176.2° | 178.4° |
| C14 | C13 | H20 | H21 | 117.9° | 119.9° |
| C13 | C14 | N5 | H22 | 120.4° | 120.0° |
| C13 | C14 | N5 | H23 | 120.4° | 120.0° |
| C13 | C14 | H22 | H23 | 118.9° | 120.0° |
| C13 | C14 | N5 | C15 | 83.4° | 180.0° |
| C13 | C14 | N5 | H24 | 96.6° | 0.0° |
| H20 | C13 | C14 | N5 | 177.5° | 60.0° |
| H20 | C13 | C14 | H22 | 62.2° | 180.0° |
| H20 | C13 | C14 | H23 | 57.1° | 60.1° |
| H21 | C13 | C14 | N5 | 58.9° | 60.0° |
| H21 | C13 | C14 | H22 | 179.2° | 60.0° |
| H21 | C13 | C14 | H23 | 61.5° | 180.0° |
| N5 | C14 | H22 | H23 | 118.8° | 120.0° |
| C14 | N5 | C15 | H24 | 180.0° | 180.0° |
| C14 | N5 | C15 | N6 | 179.4° | 0.0° |
| C14 | N5 | C15 | N7 | 1.1° | 180.0° |
| H22 | C14 | N5 | C15 | 156.2° | 60.0° |
| H22 | C14 | N5 | H24 | 23.8° | 120.0° |
| H23 | C14 | N5 | C15 | 37.0° | 60.0° |
| H23 | C14 | N5 | H24 | 143.0° | 120.0° |
| N5 | C15 | N6 | N7 | 179.6° | 180.0° |
| N5 | C15 | N6 | H25 | 179.6° | 0.0° |
| N5 | C15 | N6 | H26 | 0.4° | 179.9° |
| N5 | C15 | N7 | H27 | 179.6° | 180.0° |
| N5 | C15 | N7 | H28 | 0.4° | 0.0° |
| H24 | N5 | C15 | N6 | 0.6° | 180.0° |
| H24 | N5 | C15 | N7 | 178.9° | 0.0° |
| C15 | N6 | H25 | H26 | 180.0° | 179.9° |
| N6 | C15 | N7 | H27 | 0.1° | 0.1° |
| N6 | C15 | N7 | H28 | 180.0° | 180.0° |
| N7 | C15 | N6 | H25 | 0.0° | 180.0° |
| N7 | C15 | N6 | H26 | 180.0° | 0.1° |
| C15 | N7 | H27 | H28 | 179.9° | 179.9° |
| O7 | C16 | N8 | C17 | 2.2° | 0.7° |
| O7 | C16 | N8 | H29 | 177.8° | 179.3° |
| O8 | C18 | C17 | N9 | 179.8° | 179.9° |
| O8 | C18 | C17 | N8 | 143.0° | 27.5° |
| O8 | C18 | C17 | C19 | 96.9° | 147.3° |
| O8 | C18 | C17 | H30 | 21.6° | 92.2° |
| O8 | C18 | N9 | C24 | 0.8° | 0.1° |
| O8 | C18 | N9 | H42 | 179.1° | 180.0° |
| C18 | C17 | N8 | C19 | 122.8° | 119.8° |
| C18 | C17 | N8 | H30 | 120.9° | 119.7° |
| C18 | C17 | C19 | H30 | 118.7° | 120.4° |
| C18 | C17 | C19 | C20 | 66.3° | 176.5° |
| C18 | C17 | N8 | H29 | 108.9° | 68.4° |
| C18 | C17 | C19 | H31 | 173.6° | 63.5° |
| C18 | C17 | C19 | H32 | 53.8° | 56.5° |
| C17 | C18 | N9 | C24 | 179.4° | 180.0° |
| C17 | C18 | N9 | H42 | 0.7° | 0.1° |
| C18 | C17 | N8 | C16 | 71.1° | 111.6° |
| N8 | C17 | C19 | H30 | 117.0° | 120.4° |
| N8 | C17 | C19 | C20 | 169.5° | 64.3° |
| C17 | N8 | H29 | C16 | 180.0° | 180.0° |
| N8 | C17 | C19 | H31 | 49.4° | 55.7° |
| N8 | C17 | C19 | H32 | 70.5° | 175.7° |
| N8 | C17 | C18 | N9 | 36.8° | 152.4° |
| C17 | C19 | C20 | H31 | 120.1° | 120.0° |
| C17 | C19 | C20 | H32 | 120.0° | 120.0° |
| C17 | C19 | C20 | C21 | 162.7° | 177.2° |
| C19 | C17 | N8 | H29 | 13.9° | 171.8° |
| C17 | C19 | H31 | H32 | 119.9° | 120.0° |
| C17 | C19 | C20 | H33 | 76.8° | 57.2° |
| C17 | C19 | C20 | H34 | 42.4° | 62.8° |
| C19 | C17 | N8 | C16 | 166.1° | 8.2° |
| C19 | C17 | C18 | N9 | 83.3° | 32.6° |
| C19 | C20 | C21 | H33 | 120.4° | 120.0° |
| C19 | C20 | C21 | H34 | 120.4° | 120.0° |
| C19 | C20 | C21 | C22 | 179.0° | 180.0° |
| C20 | C19 | C17 | H30 | 52.4° | 56.1° |
| C20 | C19 | H31 | H32 | 119.9° | 120.0° |
| C19 | C20 | H33 | H34 | 118.7° | 120.0° |
| C19 | C20 | C21 | H35 | 60.6° | 60.0° |
| C19 | C20 | C21 | H36 | 58.7° | 60.0° |
| C20 | C21 | C22 | C23 | 171.8° | 180.0° |
| C20 | C21 | C22 | H35 | 120.3° | 120.0° |
| C20 | C21 | C22 | H36 | 120.3° | 120.1° |
| C21 | C20 | C19 | H31 | 42.7° | 62.8° |
| C21 | C20 | C19 | H32 | 77.2° | 57.2° |
| C21 | C20 | H33 | H34 | 118.7° | 120.0° |
| C20 | C21 | H35 | H36 | 119.0° | 120.0° |
| C20 | C21 | C22 | H37 | 51.7° | 60.0° |
| C20 | C21 | C22 | H38 | 68.1° | 60.0° |
| S1 | C23 | C22 | H39 | 120.1° | 120.0° |
| S1 | C23 | C22 | H40 | 120.1° | 120.0° |
| S1 | C23 | C22 | C21 | 179.9° | 180.0° |
| S1 | C23 | C22 | H37 | 59.8° | 60.0° |
| S1 | C23 | C22 | H38 | 60.0° | 60.0° |
| S1 | C23 | H39 | H40 | 119.7° | 120.0° |
| C23 | C22 | C21 | H37 | 120.1° | 120.0° |
| C23 | C22 | C21 | H38 | 120.1° | 120.0° |
| C23 | C22 | C21 | H35 | 51.4° | 60.0° |
| C23 | C22 | C21 | H36 | 68.0° | 59.9° |
| C23 | C22 | H37 | H38 | 119.7° | 120.0° |
| C22 | C23 | H39 | H40 | 119.8° | 120.0° |
| C22 | C23 | S1 | H41 | 180.0° | 180.0° |
| C22 | C21 | C20 | H33 | 58.6° | 60.0° |
| C22 | C21 | C20 | H34 | 60.6° | 60.0° |
| C22 | C21 | H35 | H36 | 119.1° | 120.0° |
| C21 | C22 | H37 | H38 | 119.7° | 120.0° |
| C21 | C22 | C23 | H39 | 60.1° | 60.0° |
| C21 | C22 | C23 | H40 | 59.8° | 60.0° |
| H29 | N8 | C17 | H30 | 130.2° | 51.3° |
| H30 | C17 | C19 | H31 | 67.7° | 176.1° |
| H30 | C17 | C19 | H32 | 172.5° | 63.9° |
| H30 | C17 | N8 | C16 | 49.8° | 128.7° |
| H30 | C17 | C18 | N9 | 158.2° | 87.9° |
| H31 | C19 | C20 | H33 | 163.1° | 177.1° |
| H31 | C19 | C20 | H34 | 77.7° | 57.2° |
| H32 | C19 | C20 | H33 | 43.2° | 62.8° |
| H32 | C19 | C20 | H34 | 162.4° | 177.2° |
| H33 | C20 | C21 | H35 | 178.9° | 180.0° |
| H33 | C20 | C21 | H36 | 61.7° | 60.1° |
| H34 | C20 | C21 | H35 | 59.7° | 60.0° |
| H34 | C20 | C21 | H36 | 179.1° | 180.0° |
| H35 | C21 | C22 | H37 | 68.6° | 180.0° |
| H35 | C21 | C22 | H38 | 171.6° | 60.0° |
| H36 | C21 | C22 | H37 | 172.0° | 60.0° |
| H36 | C21 | C22 | H38 | 52.2° | 180.0° |
| H37 | C22 | C23 | H39 | 179.8° | 180.0° |
| H37 | C22 | C23 | H40 | 60.3° | 60.0° |
| H38 | C22 | C23 | H39 | 60.1° | 60.0° |
| H38 | C22 | C23 | H40 | 179.9° | 180.0° |
| H39 | C23 | S1 | H41 | 59.9° | 59.9° |
| H40 | C23 | S1 | H41 | 59.9° | 60.0° |
| C24 | N9 | H42 | C18 | 179.9° | 180.0° |
| N9 | C24 | C25 | C26 | 110.3° | 119.8° |
| N9 | C24 | C25 | H43 | 133.8° | 119.8° |
| N9 | C24 | C26 | H43 | 131.4° | 120.4° |
| N9 | C24 | C25 | O9 | 168.4° | 21.1° |
| N9 | C24 | C26 | C27 | 68.6° | 65.0° |
| N9 | C24 | C26 | H44 | 52.9° | 54.9° |
| N9 | C24 | C26 | H45 | 169.8° | 175.0° |
| N9 | C24 | C25 | N10 | 17.3° | 158.9° |
| H42 | N9 | C24 | C25 | 98.1° | 48.3° |
| H42 | N9 | C24 | C26 | 2.2° | 71.4° |
| H42 | N9 | C24 | H43 | 128.7° | 168.1° |
| C25 | C24 | C26 | H43 | 115.6° | 120.2° |
| C24 | C25 | O9 | N10 | 174.1° | 180.0° |
| C25 | C24 | C26 | C27 | 178.4° | 175.6° |
| C25 | C24 | C26 | H44 | 60.1° | 64.4° |
| C25 | C24 | C26 | H45 | 56.9° | 55.6° |
| C24 | C25 | N10 | C33 | 177.0° | 179.8° |
| C24 | C25 | N10 | H51 | 3.1° | 0.1° |
| C25 | C24 | N9 | C18 | 81.9° | 131.7° |
| C26 | C24 | C25 | O9 | 81.3° | 98.8° |
| C24 | C26 | C27 | H44 | 121.5° | 120.0° |
| C24 | C26 | C27 | H45 | 121.5° | 120.0° |
| C24 | C26 | H44 | H45 | 115.0° | 120.1° |
| C24 | C26 | C27 | C28 | 15.0° | 90.0° |
| C24 | C26 | C27 | C29 | 165.9° | 90.3° |
| C26 | C24 | N9 | C18 | 177.7° | 108.5° |
| C26 | C24 | C25 | N10 | 93.0° | 81.3° |
| H43 | C24 | C25 | O9 | 34.7° | 140.9° |
| H43 | C24 | C26 | C27 | 62.8° | 55.4° |
| H43 | C24 | C26 | H44 | 175.7° | 175.3° |
| H43 | C24 | C26 | H45 | 58.8° | 64.6° |
| H43 | C24 | N9 | C18 | 51.3° | 11.9° |
| H43 | C24 | C25 | N10 | 151.0° | 39.1° |
| O9 | C25 | N10 | C33 | 2.9° | 0.1° |
| O9 | C25 | N10 | H51 | 177.2° | 180.0° |
| C27 | C26 | H44 | H45 | 115.1° | 120.0° |
| C26 | C27 | C28 | C29 | 179.0° | 179.7° |
| C26 | C27 | C28 | C30 | 179.6° | 180.0° |
| C26 | C27 | C28 | H46 | 0.4° | 0.0° |
| C26 | C27 | C29 | C31 | 180.0° | 180.0° |
| C26 | C27 | C29 | H47 | 0.1° | 0.0° |
| H44 | C26 | C27 | C28 | 136.5° | 30.0° |
| H44 | C26 | C27 | C29 | 44.4° | 149.7° |
| H45 | C26 | C27 | C28 | 106.5° | 150.0° |
| H45 | C26 | C27 | C29 | 72.5° | 29.7° |
| C27 | C28 | C30 | H46 | 180.0° | 180.0° |
| C28 | C27 | C29 | C31 | 0.9° | 0.3° |
| C28 | C27 | C29 | H47 | 179.1° | 179.7° |
| C27 | C28 | C30 | C32 | 0.3° | 0.0° |
| C27 | C28 | C30 | H48 | 179.8° | 180.0° |
| C29 | C27 | C28 | C30 | 0.7° | 0.3° |
| C29 | C27 | C28 | H46 | 179.3° | 179.8° |
| C27 | C29 | C31 | H47 | 179.9° | 180.0° |
| C27 | C29 | C31 | C32 | 0.8° | 0.0° |
| C27 | C29 | C31 | H49 | 179.3° | 180.0° |
| C28 | C30 | C32 | H48 | 179.9° | 180.0° |
| C28 | C30 | C32 | C31 | 0.2° | 0.2° |
| C28 | C30 | C32 | H50 | 179.8° | 180.0° |
| H46 | C28 | C30 | C32 | 179.7° | 180.0° |
| H46 | C28 | C30 | H48 | 0.2° | 0.0° |
| C29 | C31 | C32 | C30 | 0.5° | 0.2° |
| C29 | C31 | C32 | H49 | 180.0° | 179.9° |
| C29 | C31 | C32 | H50 | 179.6° | 180.0° |
| H47 | C29 | C31 | C32 | 179.3° | 179.9° |
| H47 | C29 | C31 | H49 | 0.7° | 0.0° |
| C30 | C32 | C31 | H50 | 179.9° | 179.8° |
| C30 | C32 | C31 | H49 | 179.6° | 179.7° |
| H48 | C30 | C32 | C31 | 179.8° | 179.8° |
| H48 | C30 | C32 | H50 | 0.1° | 0.1° |
| H49 | C31 | C32 | H50 | 0.4° | 0.1° |
| C33 | N10 | H51 | C25 | 179.9° | 179.9° |
| N10 | C33 | C34 | C35 | 115.1° | 119.7° |
| N10 | C33 | C34 | H52 | 122.0° | 119.8° |
| N10 | C33 | C35 | H52 | 121.4° | 120.5° |
| N10 | C33 | C34 | O10 | 146.0° | 32.4° |
| N10 | C33 | C35 | C36 | 171.5° | 65.0° |
| N10 | C33 | C35 | H53 | 68.2° | 175.0° |
| N10 | C33 | C35 | H54 | 51.1° | 54.9° |
| N10 | C33 | C34 | N11 | 33.5° | 147.6° |
| H51 | N10 | C33 | C34 | 114.9° | 55.8° |
| H51 | N10 | C33 | C35 | 3.2° | 63.9° |
| H51 | N10 | C33 | H52 | 123.9° | 175.6° |
| C34 | C33 | C35 | H52 | 122.9° | 120.4° |
| C33 | C34 | O10 | N11 | 179.5° | 180.0° |
| C34 | C33 | C35 | C36 | 72.9° | 175.9° |
| C34 | C33 | C35 | H53 | 47.4° | 55.9° |
| C34 | C33 | C35 | H54 | 166.8° | 64.2° |
| C33 | C34 | N11 | C39 | 178.4° | 179.9° |
| C33 | C34 | N11 | H62 | 1.5° | 0.1° |
| C34 | C33 | N10 | C25 | 65.2° | 124.1° |
| C35 | C33 | C34 | O10 | 98.9° | 87.3° |
| C33 | C35 | C36 | H53 | 120.3° | 120.0° |
| C33 | C35 | C36 | H54 | 120.4° | 120.0° |
| C33 | C35 | H53 | H54 | 119.0° | 120.1° |
| C33 | C35 | C36 | C37 | 178.8° | 180.0° |
| C33 | C35 | C36 | H55 | 58.6° | 60.0° |
| C33 | C35 | C36 | H56 | 60.9° | 60.0° |
| C35 | C33 | N10 | C25 | 176.7° | 116.2° |
| C35 | C33 | C34 | N11 | 81.6° | 92.7° |
| H52 | C33 | C34 | O10 | 24.1° | 152.2° |
| H52 | C33 | C35 | C36 | 50.1° | 55.5° |
| H52 | C33 | C35 | H53 | 170.4° | 64.5° |
| H52 | C33 | C35 | H54 | 70.3° | 175.4° |
| H52 | C33 | N10 | C25 | 56.0° | 4.3° |
| H52 | C33 | C34 | N11 | 155.5° | 27.8° |
| O10 | C34 | N11 | C39 | 1.1° | 0.1° |
| O10 | C34 | N11 | H62 | 179.0° | 179.9° |
| C36 | C35 | H53 | H54 | 119.0° | 119.9° |
| C35 | C36 | C37 | H55 | 120.2° | 120.0° |
| C35 | C36 | C37 | H56 | 120.4° | 120.0° |
| C35 | C36 | H55 | H56 | 119.2° | 120.0° |
| C35 | C36 | C37 | C38 | 171.0° | 180.0° |
| C35 | C36 | C37 | H57 | 68.7° | 60.0° |
| C35 | C36 | C37 | H58 | 50.5° | 60.0° |
| H53 | C35 | C36 | C37 | 61.0° | 60.0° |
| H53 | C35 | C36 | H55 | 178.8° | 180.0° |
| H53 | C35 | C36 | H56 | 59.4° | 60.0° |
| H54 | C35 | C36 | C37 | 58.4° | 60.0° |
| H54 | C35 | C36 | H55 | 61.8° | 60.0° |
| H54 | C35 | C36 | H56 | 178.7° | 180.0° |
| C37 | C36 | H55 | H56 | 119.2° | 120.0° |
| C36 | C37 | C38 | H57 | 120.4° | 120.0° |
| C36 | C37 | C38 | H58 | 120.5° | 120.0° |
| C36 | C37 | H57 | H58 | 118.8° | 120.0° |
| C36 | C37 | C38 | H59 | 179.9° | 60.0° |
| C36 | C37 | C38 | H60 | 60.0° | 60.0° |
| C36 | C37 | C38 | H61 | 59.9° | 180.0° |
| H55 | C36 | C37 | C38 | 50.8° | 60.0° |
| H55 | C36 | C37 | H57 | 171.1° | 180.0° |
| H55 | C36 | C37 | H58 | 69.7° | 60.0° |
| H56 | C36 | C37 | C38 | 68.6° | 60.0° |
| H56 | C36 | C37 | H57 | 51.7° | 60.0° |
| H56 | C36 | C37 | H58 | 170.9° | 180.0° |
| C38 | C37 | H57 | H58 | 118.7° | 120.0° |
| C37 | C38 | H59 | H60 | 120.0° | 119.9° |
| C37 | C38 | H59 | H61 | 120.0° | 120.0° |
| C37 | C38 | H60 | H61 | 119.9° | 120.0° |
| H57 | C37 | C38 | H59 | 59.6° | 180.0° |
| H57 | C37 | C38 | H60 | 179.6° | 60.0° |
| H57 | C37 | C38 | H61 | 60.4° | 59.9° |
| H58 | C37 | C38 | H59 | 59.6° | 60.0° |
| H58 | C37 | C38 | H60 | 60.5° | 180.0° |
| H58 | C37 | C38 | H61 | 179.6° | 60.0° |
| H59 | C38 | H60 | H61 | 120.0° | 120.1° |
| C39 | N11 | H62 | C34 | 180.0° | 180.0° |
| N11 | C39 | C40 | C41 | 117.1° | 119.7° |
| N11 | C39 | C40 | H63 | 121.8° | 120.0° |
| N11 | C39 | C41 | H63 | 121.2° | 120.4° |
| N11 | C39 | C40 | O11 | 42.7° | 32.9° |
| N11 | C39 | C41 | C42 | 171.8° | 65.0° |
| N11 | C39 | C41 | H64 | 51.4° | 55.0° |
| N11 | C39 | C41 | H65 | 67.7° | 175.0° |
| N11 | C39 | C40 | N1 | 137.8° | 146.9° |
| H62 | N11 | C39 | C40 | 27.5° | 48.0° |
| H62 | N11 | C39 | C41 | 91.1° | 71.6° |
| H62 | N11 | C39 | H63 | 148.5° | 168.0° |
| C40 | C39 | C41 | H63 | 121.2° | 120.3° |
| C39 | C40 | O11 | N1 | 179.5° | 179.8° |
| C40 | C39 | C41 | C42 | 70.5° | 175.6° |
| C40 | C39 | C41 | H64 | 169.1° | 64.4° |
| C40 | C39 | C41 | H65 | 49.9° | 55.6° |
| C40 | C39 | N11 | C34 | 152.6° | 132.0° |
| C41 | C39 | C40 | O11 | 74.5° | 86.8° |
| C39 | C41 | C42 | H64 | 120.4° | 120.0° |
| C39 | C41 | C42 | H65 | 120.4° | 120.0° |
| C39 | C41 | H64 | H65 | 118.7° | 120.0° |
| C39 | C41 | C42 | C43 | 178.4° | 180.0° |
| C39 | C41 | C42 | H66 | 61.2° | 60.0° |
| C39 | C41 | C42 | H67 | 57.9° | 60.0° |
| C41 | C39 | C40 | N1 | 105.1° | 93.4° |
| C41 | C39 | N11 | C34 | 88.9° | 108.4° |
| H63 | C39 | C40 | O11 | 164.4° | 152.9° |
| H63 | C39 | C41 | C42 | 50.7° | 55.4° |
| H63 | C39 | C41 | H64 | 69.7° | 175.3° |
| H63 | C39 | C41 | H65 | 171.1° | 64.7° |
| H63 | C39 | C40 | N1 | 16.0° | 26.9° |
| H63 | C39 | N11 | C34 | 31.5° | 12.0° |
| C42 | C41 | H64 | H65 | 118.7° | 120.0° |
| C41 | C42 | C43 | H66 | 120.4° | 119.9° |
| C41 | C42 | C43 | H67 | 120.5° | 120.0° |
| C41 | C42 | H66 | H67 | 118.7° | 119.9° |
| C41 | C42 | C43 | C44 | 144.6° | 180.0° |
| C41 | C42 | C43 | H68 | 95.2° | 60.0° |
| C41 | C42 | C43 | H69 | 24.4° | 60.0° |
| H64 | C41 | C42 | C43 | 58.0° | 60.0° |
| H64 | C41 | C42 | H66 | 178.4° | 180.0° |
| H64 | C41 | C42 | H67 | 62.5° | 60.0° |
| H65 | C41 | C42 | C43 | 61.2° | 60.0° |
| H65 | C41 | C42 | H66 | 59.3° | 60.0° |
| H65 | C41 | C42 | H67 | 178.4° | 180.0° |
| C43 | C42 | H66 | H67 | 118.6° | 120.1° |
| C42 | C43 | C44 | H68 | 120.1° | 120.0° |
| C42 | C43 | C44 | H69 | 120.2° | 120.1° |
| C42 | C43 | H68 | H69 | 119.5° | 120.1° |
| C42 | C43 | C44 | N12 | 99.0° | 180.0° |
| C42 | C43 | C44 | H70 | 140.9° | 60.0° |
| C42 | C43 | C44 | H71 | 21.1° | 60.0° |
| H66 | C42 | C43 | C44 | 24.2° | 60.0° |
| H66 | C42 | C43 | H68 | 144.3° | 179.9° |
| H66 | C42 | C43 | H69 | 96.0° | 59.9° |
| H67 | C42 | C43 | C44 | 94.9° | 60.1° |
| H67 | C42 | C43 | H68 | 25.3° | 59.9° |
| H67 | C42 | C43 | H69 | 144.9° | 179.9° |
| C44 | C43 | H68 | H69 | 119.5° | 119.9° |
| C43 | C44 | N12 | H70 | 120.1° | 120.0° |
| C43 | C44 | N12 | H71 | 120.2° | 120.0° |
| C43 | C44 | H70 | H71 | 119.7° | 120.0° |
| C43 | C44 | N12 | H72 | 180.0° | 180.0° |
| C43 | C44 | N12 | H73 | 60.1° | 60.0° |
| C43 | C44 | N12 | H74 | 60.0° | 60.1° |
| H68 | C43 | C44 | N12 | 21.1° | 59.9° |
| H68 | C43 | C44 | H70 | 99.0° | 180.0° |
| H68 | C43 | C44 | H71 | 141.2° | 60.0° |
| H69 | C43 | C44 | N12 | 140.8° | 60.0° |
| H69 | C43 | C44 | H70 | 20.7° | 60.1° |
| H69 | C43 | C44 | H71 | 99.0° | 180.0° |
| N12 | C44 | H70 | H71 | 119.6° | 120.0° |
| C44 | N12 | H72 | H73 | 120.0° | 120.1° |
| C44 | N12 | H72 | H74 | 120.0° | 120.0° |
| C44 | N12 | H73 | H74 | 120.0° | 120.0° |
| H70 | C44 | N12 | H72 | 59.9° | 60.0° |
| H70 | C44 | N12 | H73 | 179.9° | 180.0° |
| H70 | C44 | N12 | H74 | 60.1° | 60.0° |
| H71 | C44 | N12 | H72 | 59.9° | 60.0° |
| H71 | C44 | N12 | H73 | 60.1° | 60.0° |
| H71 | C44 | N12 | H74 | 179.8° | 179.9° |
| H72 | N12 | H73 | H74 | 120.0° | 119.9° |
