PRD_001031
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.51Å | 1.54Å | |
| 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 | 1.24Å | |
| N2 | C4 | sing | 1.48Å | 1.48Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.25Å | |
| C10 | O4 | sing | 1.34Å | 1.26Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C11 | N3 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 95.44Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.48Å | 1.47Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | O6 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | N5 | sing | 1.46Å | 1.47Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.37Å | 1.34Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C20 | N6 | sing | 1.33Å | 1.33Å | |
| C20 | N7 | doub | 1.33Å | 1.33Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| N7 | H36 | sing | 0.97Å | 1.00Å | |
| C21 | O7 | sing | 1.43Å | 1.41Å | |
| O7 | C22 | sing | 1.43Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.51Å | 1.41Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | C32 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | doub | 1.33Å | 1.52Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| C33 | C35 | sing | 1.47Å | 1.54Å | |
| C35 | C36 | doub | 1.33Å | 1.52Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C37 | N8 | sing | 1.48Å | 1.47Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C40 | sing | 1.51Å | 1.54Å | |
| C40 | O8 | doub | 1.21Å | 1.23Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H52 | sing | 1.08Å | 1.08Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| C34 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C35 | H56 | sing | 1.08Å | 1.08Å | |
| C36 | H57 | sing | 1.08Å | 1.08Å | |
| C37 | H58 | sing | 1.09Å | 1.10Å | |
| N8 | H59 | sing | 0.97Å | 1.00Å | |
| C38 | H60 | sing | 1.09Å | 1.10Å | |
| C39 | H61 | sing | 1.09Å | 1.10Å | |
| C39 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | H63 | sing | 1.09Å | 1.10Å | |
| N9 | C41 | sing | 1.48Å | 1.48Å | |
| N9 | H64 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H65 | sing | 1.09Å | 1.10Å | |
| C42 | O9 | doub | 1.21Å | 1.25Å | |
| C42 | O11 | sing | 1.34Å | 1.25Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | H66 | sing | 1.09Å | 1.10Å | |
| C43 | H67 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.51Å | 1.53Å | |
| C44 | H68 | sing | 1.09Å | 1.10Å | |
| C44 | H69 | sing | 1.09Å | 1.10Å | |
| C45 | O10 | doub | 1.21Å | 97.18Å | |
| O11 | H70 | sing | 0.97Å | 0.95Å | |
| N10 | C46 | sing | 1.46Å | 1.48Å | |
| N10 | C47 | sing | 1.48Å | 1.48Å | |
| C46 | H71 | sing | 1.09Å | 1.10Å | |
| C46 | H72 | sing | 1.09Å | 1.10Å | |
| C46 | H73 | sing | 1.09Å | 1.10Å | |
| C47 | C48 | sing | 1.53Å | 1.54Å | |
| C47 | C49 | sing | 1.51Å | 1.53Å | |
| C47 | H74 | sing | 1.09Å | 1.10Å | |
| C48 | H75 | sing | 1.09Å | 1.10Å | |
| C48 | H76 | sing | 1.09Å | 1.10Å | |
| C48 | H77 | sing | 1.09Å | 1.10Å | |
| C49 | O12 | doub | 1.21Å | 1.25Å | |
| N1 | C49 | sing | 1.35Å | 1.35Å | |
| C3 | N2 | sing | 1.36Å | 1.33Å | |
| C5 | N3 | sing | 1.37Å | 1.33Å | |
| C13 | N4 | sing | 1.37Å | 1.33Å | |
| C16 | N8 | sing | 1.36Å | 1.33Å | |
| C40 | N9 | sing | 1.36Å | 1.33Å | |
| C45 | N10 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 117.1° | 120.0° |
| N1 | C1 | C2 | 106.2° | 109.5° |
| N1 | C1 | C3 | 119.4° | 109.5° |
| N1 | C1 | H2 | 108.2° | 109.5° |
| C1 | N1 | C49 | 125.8° | 120.0° |
| H1 | N1 | C49 | 117.1° | 120.0° |
| C2 | C1 | C3 | 107.1° | 109.5° |
| C2 | C1 | H2 | 107.8° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C3 | C1 | H2 | 107.7° | 109.5° |
| C1 | C3 | O1 | 120.4° | 120.5° |
| C1 | C3 | N2 | 117.6° | 119.1° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.6° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| O1 | C3 | N2 | 122.1° | 120.5° |
| C4 | N2 | H6 | 118.4° | 121.6° |
| N2 | C4 | C5 | 115.6° | 108.8° |
| N2 | C4 | C6 | 109.4° | 109.6° |
| N2 | C4 | H7 | 108.0° | 109.6° |
| C4 | N2 | C3 | 123.3° | 116.6° |
| H6 | N2 | C3 | 118.3° | 121.7° |
| C5 | C4 | C6 | 108.7° | 109.6° |
| C5 | C4 | H7 | 107.4° | 109.6° |
| C4 | C5 | O2 | 120.1° | 120.7° |
| C4 | C5 | N3 | 116.1° | 118.7° |
| C6 | C4 | H7 | 107.4° | 109.7° |
| C4 | C6 | C7 | 115.0° | 109.5° |
| C4 | C6 | H8 | 108.1° | 109.5° |
| C4 | C6 | H9 | 108.1° | 109.5° |
| O2 | C5 | N3 | 123.8° | 120.6° |
| C7 | C6 | H8 | 108.1° | 109.5° |
| C7 | C6 | H9 | 108.1° | 109.5° |
| C6 | C7 | C8 | 111.4° | 109.4° |
| C6 | C7 | C9 | 110.5° | 109.4° |
| C6 | C7 | H10 | 108.0° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.5° |
| C8 | C7 | C9 | 110.5° | 109.5° |
| C8 | C7 | H10 | 108.2° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.4° |
| C7 | C8 | H12 | 109.4° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.4° |
| C9 | C7 | H10 | 108.1° | 109.5° |
| C7 | C9 | H14 | 109.5° | 109.5° |
| C7 | C9 | H15 | 109.4° | 109.4° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.4° |
| H14 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| O3 | C10 | O4 | 123.0° | 120.0° |
| O3 | C10 | C11 | 116.9° | 120.0° |
| O4 | C10 | C11 | 120.1° | 120.1° |
| C10 | O4 | H17 | 109.5° | 117.1° |
| C10 | C11 | N3 | 111.1° | 109.6° |
| C10 | C11 | C12 | 110.4° | 109.6° |
| C10 | C11 | H18 | 108.3° | 109.6° |
| N3 | C11 | C12 | 110.1° | 108.6° |
| N3 | C11 | H18 | 108.8° | 109.6° |
| C11 | N3 | H19 | 118.0° | 122.2° |
| C11 | N3 | C5 | 124.0° | 115.5° |
| C12 | C11 | H18 | 108.0° | 109.8° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C11 | C12 | C14 | 111.3° | 109.5° |
| C11 | C12 | H20 | 107.5° | 109.4° |
| H19 | N3 | C5 | 118.0° | 122.3° |
| C13 | C12 | C14 | 111.4° | 109.5° |
| C13 | C12 | H20 | 107.6° | 109.5° |
| C12 | C13 | O5 | 126.7° | 120.6° |
| C12 | C13 | N4 | 104.4° | 118.8° |
| C14 | C12 | H20 | 107.5° | 109.5° |
| C12 | C14 | H21 | 109.5° | 109.5° |
| C12 | C14 | H22 | 109.5° | 109.5° |
| C12 | C14 | H23 | 109.4° | 109.4° |
| O5 | C13 | N4 | 39.2° | 120.6° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H23 | 109.4° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C15 | N4 | H24 | 119.6° | 122.3° |
| N4 | C15 | C16 | 108.6° | 108.6° |
| N4 | C15 | C17 | 112.9° | 109.6° |
| N4 | C15 | H25 | 108.3° | 109.6° |
| C15 | N4 | C13 | 120.8° | 115.5° |
| H24 | N4 | C13 | 119.6° | 122.2° |
| C16 | C15 | C17 | 111.9° | 109.6° |
| C16 | C15 | H25 | 107.5° | 109.6° |
| C15 | C16 | O6 | 120.6° | 120.5° |
| C15 | C16 | N8 | 116.7° | 119.1° |
| C17 | C15 | H25 | 107.4° | 109.8° |
| C15 | C17 | C18 | 114.8° | 109.4° |
| C15 | C17 | H26 | 108.1° | 109.5° |
| C15 | C17 | H27 | 108.2° | 109.5° |
| O6 | C16 | N8 | 122.7° | 120.4° |
| C18 | C17 | H26 | 108.1° | 109.5° |
| C18 | C17 | H27 | 108.1° | 109.5° |
| C17 | C18 | C19 | 114.3° | 109.5° |
| C17 | C18 | H28 | 108.2° | 109.5° |
| C17 | C18 | H29 | 108.3° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| C19 | C18 | H28 | 108.3° | 109.5° |
| C19 | C18 | H29 | 108.3° | 109.5° |
| C18 | C19 | N5 | 114.4° | 109.4° |
| C18 | C19 | H30 | 108.2° | 109.5° |
| C18 | C19 | H31 | 108.2° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| N5 | C19 | H30 | 108.2° | 109.5° |
| N5 | C19 | H31 | 108.3° | 109.5° |
| C19 | N5 | C20 | 125.8° | 120.0° |
| C19 | N5 | H32 | 117.1° | 120.0° |
| H30 | C19 | H31 | 109.4° | 109.5° |
| C20 | N5 | H32 | 117.1° | 120.0° |
| N5 | C20 | N6 | 121.0° | 120.0° |
| N5 | C20 | N7 | 120.0° | 120.0° |
| N6 | C20 | N7 | 118.9° | 120.0° |
| C20 | N6 | H33 | 120.0° | 120.0° |
| C20 | N6 | H34 | 120.0° | 120.0° |
| C20 | N7 | H35 | 120.0° | 120.0° |
| C20 | N7 | H36 | 120.0° | 120.0° |
| H33 | N6 | H34 | 120.0° | 120.1° |
| H35 | N7 | H36 | 120.0° | 120.0° |
| C21 | O7 | C22 | 109.2° | 114.0° |
| O7 | C21 | H37 | 109.5° | 109.4° |
| O7 | C21 | H38 | 109.5° | 109.5° |
| O7 | C21 | H39 | 109.5° | 109.5° |
| O7 | C22 | C23 | 113.3° | 109.4° |
| O7 | C22 | C30 | 110.1° | 109.5° |
| O7 | C22 | H40 | 110.4° | 109.5° |
| C22 | C23 | C24 | 111.2° | 109.5° |
| C23 | C22 | C30 | 104.1° | 109.5° |
| C23 | C22 | H40 | 109.4° | 109.5° |
| C22 | C23 | H41 | 109.0° | 109.5° |
| C22 | C23 | H42 | 109.0° | 109.5° |
| C23 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | C29 | 121.2° | 120.0° |
| C24 | C23 | H41 | 109.1° | 109.5° |
| C24 | C23 | H42 | 109.0° | 109.4° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | C29 | 119.2° | 120.0° |
| C24 | C25 | H43 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C26 | C25 | H43 | 120.0° | 120.0° |
| C25 | C26 | H44 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.4° | 120.0° |
| C27 | C26 | H44 | 120.0° | 120.0° |
| C26 | C27 | H45 | 119.8° | 119.9° |
| C27 | C28 | C29 | 119.8° | 120.0° |
| C28 | C27 | H45 | 119.8° | 120.0° |
| C27 | C28 | H46 | 120.1° | 120.0° |
| C28 | C29 | C24 | 120.6° | 120.0° |
| C29 | C28 | H46 | 120.1° | 120.0° |
| C28 | C29 | H47 | 119.7° | 120.0° |
| C24 | C29 | H47 | 119.7° | 120.0° |
| C22 | C30 | C31 | 111.9° | 109.5° |
| C22 | C30 | C32 | 105.5° | 109.4° |
| C30 | C22 | H40 | 109.3° | 109.5° |
| C22 | C30 | H48 | 110.2° | 109.4° |
| C31 | C30 | C32 | 108.8° | 109.5° |
| C31 | C30 | H48 | 110.2° | 109.5° |
| C30 | C31 | H49 | 109.5° | 109.5° |
| C30 | C31 | H50 | 109.5° | 109.4° |
| C30 | C31 | H51 | 109.5° | 109.5° |
| C30 | C32 | C33 | 122.7° | 120.0° |
| C32 | C30 | H48 | 110.2° | 109.5° |
| C30 | C32 | H52 | 118.7° | 120.0° |
| C32 | C33 | C34 | 121.7° | 120.0° |
| C32 | C33 | C35 | 114.5° | 120.0° |
| C33 | C32 | H52 | 118.7° | 120.0° |
| C34 | C33 | C35 | 123.5° | 120.0° |
| C33 | C34 | H53 | 109.5° | 109.5° |
| C33 | C34 | H54 | 109.5° | 109.5° |
| C33 | C34 | H55 | 109.5° | 109.5° |
| C33 | C35 | C36 | 123.8° | 120.0° |
| C33 | C35 | H56 | 118.1° | 120.0° |
| C35 | C36 | C37 | 117.9° | 120.0° |
| C36 | C35 | H56 | 118.1° | 120.0° |
| C35 | C36 | H57 | 121.1° | 120.0° |
| C36 | C37 | N8 | 108.7° | 109.6° |
| C36 | C37 | C38 | 110.6° | 109.5° |
| C37 | C36 | H57 | 121.0° | 120.0° |
| C36 | C37 | H58 | 108.1° | 109.5° |
| N8 | C37 | C38 | 112.5° | 108.9° |
| N8 | C37 | H58 | 108.9° | 109.6° |
| C37 | N8 | H59 | 111.1° | 121.7° |
| C37 | N8 | C16 | 137.9° | 116.6° |
| C37 | C38 | C39 | 111.3° | 109.5° |
| C37 | C38 | C40 | 110.2° | 109.5° |
| C38 | C37 | H58 | 107.9° | 109.7° |
| C37 | C38 | H60 | 109.0° | 109.5° |
| C39 | C38 | C40 | 107.9° | 109.5° |
| C39 | C38 | H60 | 109.3° | 109.5° |
| C38 | C39 | H61 | 109.5° | 109.5° |
| C38 | C39 | H62 | 109.5° | 109.5° |
| C38 | C39 | H63 | 109.5° | 109.5° |
| C38 | C40 | O8 | 119.5° | 120.4° |
| C40 | C38 | H60 | 109.1° | 109.4° |
| C38 | C40 | N9 | 116.4° | 119.1° |
| O8 | C40 | N9 | 123.0° | 120.5° |
| H37 | C21 | H38 | 109.4° | 109.4° |
| H37 | C21 | H39 | 109.4° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| H49 | C31 | H50 | 109.5° | 109.4° |
| H49 | C31 | H51 | 109.4° | 109.5° |
| H50 | C31 | H51 | 109.5° | 109.5° |
| H53 | C34 | H54 | 109.4° | 109.5° |
| H53 | C34 | H55 | 109.5° | 109.4° |
| H54 | C34 | H55 | 109.5° | 109.5° |
| H59 | N8 | C16 | 111.1° | 121.7° |
| H61 | C39 | H62 | 109.5° | 109.5° |
| H61 | C39 | H63 | 109.5° | 109.4° |
| H62 | C39 | H63 | 109.5° | 109.4° |
| C41 | N9 | H64 | 118.5° | 121.6° |
| N9 | C41 | C42 | 113.2° | 109.6° |
| N9 | C41 | C43 | 106.3° | 108.9° |
| N9 | C41 | H65 | 108.4° | 109.5° |
| C41 | N9 | C40 | 123.0° | 116.6° |
| H64 | N9 | C40 | 118.5° | 121.7° |
| C42 | C41 | C43 | 113.3° | 109.6° |
| C42 | C41 | H65 | 107.8° | 109.6° |
| C41 | C42 | O9 | 121.3° | 120.0° |
| C41 | C42 | O11 | 118.3° | 119.9° |
| C43 | C41 | H65 | 107.6° | 109.7° |
| C41 | C43 | C44 | 114.9° | 109.5° |
| C41 | C43 | H66 | 108.1° | 109.4° |
| C41 | C43 | H67 | 108.1° | 109.5° |
| O9 | C42 | O11 | 120.4° | 120.1° |
| C42 | O11 | H70 | 109.5° | 117.0° |
| C44 | C43 | H66 | 108.1° | 109.4° |
| C44 | C43 | H67 | 108.1° | 109.5° |
| C43 | C44 | C45 | 111.3° | 109.5° |
| C43 | C44 | H68 | 109.0° | 109.4° |
| C43 | C44 | H69 | 109.0° | 109.5° |
| H66 | C43 | H67 | 109.5° | 109.5° |
| C45 | C44 | H68 | 109.0° | 109.5° |
| C45 | C44 | H69 | 109.0° | 109.5° |
| C44 | C45 | O10 | 69.8° | 120.6° |
| C44 | C45 | N10 | 112.6° | 118.9° |
| H68 | C44 | H69 | 109.5° | 109.4° |
| O10 | C45 | N10 | 65.8° | 120.5° |
| C46 | N10 | C47 | 115.2° | 122.5° |
| N10 | C46 | H71 | 109.5° | 109.5° |
| N10 | C46 | H72 | 109.5° | 109.5° |
| N10 | C46 | H73 | 109.5° | 109.5° |
| C46 | N10 | C45 | 110.5° | 122.2° |
| N10 | C47 | C48 | 111.3° | 109.6° |
| N10 | C47 | C49 | 112.6° | 108.6° |
| N10 | C47 | H74 | 108.4° | 109.6° |
| C47 | N10 | C45 | 119.4° | 115.3° |
| H71 | C46 | H72 | 109.4° | 109.5° |
| H71 | C46 | H73 | 109.4° | 109.5° |
| H72 | C46 | H73 | 109.5° | 109.4° |
| C48 | C47 | C49 | 108.8° | 109.7° |
| C48 | C47 | H74 | 107.7° | 109.7° |
| C47 | C48 | H75 | 109.5° | 109.5° |
| C47 | C48 | H76 | 109.5° | 109.4° |
| C47 | C48 | H77 | 109.5° | 109.5° |
| C49 | C47 | H74 | 107.8° | 109.7° |
| C47 | C49 | O12 | 120.1° | 120.1° |
| C47 | C49 | N1 | 115.8° | 119.9° |
| H75 | C48 | H76 | 109.4° | 109.5° |
| H75 | C48 | H77 | 109.5° | 109.5° |
| H76 | C48 | H77 | 109.5° | 109.5° |
| O12 | C49 | N1 | 124.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C49 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 128.6° | 120.0° |
| N1 | C1 | C2 | H2 | 115.8° | 120.0° |
| N1 | C1 | C3 | H2 | 123.8° | 120.0° |
| 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 | 174.1° | 40.7° |
| C1 | N1 | C49 | C47 | 178.5° | 0.1° |
| C1 | N1 | C49 | O12 | 3.4° | 179.9° |
| N1 | C1 | C3 | N2 | 4.9° | 139.3° |
| H1 | N1 | C1 | C2 | 25.5° | 63.4° |
| H1 | N1 | C1 | C3 | 95.4° | 56.6° |
| H1 | N1 | C1 | H2 | 141.0° | 176.5° |
| H1 | N1 | C49 | C47 | 1.5° | 179.9° |
| H1 | N1 | C49 | O12 | 176.6° | 0.1° |
| C2 | C1 | C3 | H2 | 115.7° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 119.9° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 119.9° |
| C2 | C1 | C3 | O1 | 53.6° | 160.7° |
| C2 | C1 | N1 | C49 | 154.5° | 116.3° |
| C2 | C1 | C3 | N2 | 125.4° | 19.3° |
| C3 | C1 | C2 | H3 | 51.4° | 180.0° |
| C3 | C1 | C2 | H4 | 68.6° | 60.0° |
| C3 | C1 | C2 | H5 | 171.4° | 60.0° |
| C1 | C3 | O1 | N2 | 178.9° | 180.0° |
| C1 | C3 | N2 | C4 | 172.1° | 180.0° |
| C1 | C3 | N2 | H6 | 7.9° | 0.0° |
| C3 | C1 | N1 | C49 | 84.6° | 123.7° |
| H2 | C1 | C2 | H3 | 64.2° | 60.0° |
| H2 | C1 | C2 | H4 | 175.8° | 60.0° |
| H2 | C1 | C2 | H5 | 55.8° | 179.9° |
| H2 | C1 | C3 | O1 | 62.1° | 79.3° |
| H2 | C1 | N1 | C49 | 39.0° | 3.7° |
| H2 | C1 | C3 | N2 | 119.0° | 100.7° |
| H3 | C2 | H4 | H5 | 120.0° | 120.1° |
| O1 | C3 | N2 | C4 | 8.9° | 0.1° |
| O1 | C3 | N2 | H6 | 171.1° | 180.0° |
| C4 | N2 | H6 | C3 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 123.5° | 119.8° |
| N2 | C4 | C5 | H7 | 120.6° | 119.8° |
| N2 | C4 | C6 | H7 | 117.0° | 120.3° |
| N2 | C4 | C5 | O2 | 146.9° | 38.5° |
| N2 | C4 | C6 | C7 | 66.6° | 60.0° |
| N2 | C4 | C6 | H8 | 54.2° | 60.0° |
| N2 | C4 | C6 | H9 | 172.6° | 180.0° |
| N2 | C4 | C5 | N3 | 34.3° | 141.5° |
| H6 | N2 | C4 | C5 | 114.1° | 77.1° |
| H6 | N2 | C4 | C6 | 9.0° | 42.7° |
| H6 | N2 | C4 | H7 | 125.6° | 163.0° |
| C5 | C4 | C6 | H7 | 115.9° | 120.3° |
| C4 | C5 | O2 | N3 | 178.7° | 180.0° |
| C5 | C4 | C6 | C7 | 166.3° | 179.3° |
| C5 | C4 | C6 | H8 | 72.9° | 59.3° |
| C5 | C4 | C6 | H9 | 45.4° | 60.7° |
| C4 | C5 | N3 | C11 | 179.6° | 179.9° |
| C4 | C5 | N3 | H19 | 0.5° | 0.1° |
| C5 | C4 | N2 | C3 | 65.9° | 102.8° |
| C6 | C4 | C5 | O2 | 89.6° | 81.3° |
| C4 | C6 | C7 | H8 | 120.8° | 120.0° |
| C4 | C6 | C7 | H9 | 120.8° | 120.0° |
| C4 | C6 | H8 | H9 | 117.5° | 120.0° |
| C4 | C6 | C7 | C8 | 146.8° | 174.4° |
| C4 | C6 | C7 | C9 | 90.0° | 65.6° |
| C4 | C6 | C7 | H10 | 28.1° | 54.4° |
| C6 | C4 | N2 | C3 | 171.0° | 137.4° |
| C6 | C4 | C5 | N3 | 89.2° | 98.7° |
| H7 | C4 | C5 | O2 | 26.3° | 158.3° |
| H7 | C4 | C6 | C7 | 50.4° | 60.3° |
| H7 | C4 | C6 | H8 | 171.2° | 179.7° |
| H7 | C4 | C6 | H9 | 70.5° | 59.7° |
| H7 | C4 | N2 | C3 | 54.4° | 17.0° |
| H7 | C4 | C5 | N3 | 154.9° | 21.7° |
| O2 | C5 | N3 | C11 | 1.7° | 0.0° |
| O2 | C5 | N3 | H19 | 178.3° | 179.9° |
| C7 | C6 | H8 | H9 | 117.5° | 120.0° |
| C6 | C7 | C8 | C9 | 123.2° | 119.9° |
| C6 | C7 | C8 | H10 | 118.6° | 120.0° |
| C6 | C7 | C9 | H10 | 118.0° | 120.0° |
| C6 | C7 | C8 | H11 | 180.0° | 175.1° |
| C6 | C7 | C8 | H12 | 60.0° | 55.1° |
| C6 | C7 | C8 | H13 | 60.0° | 64.9° |
| C6 | C7 | C9 | H14 | 180.0° | 60.1° |
| C6 | C7 | C9 | H15 | 60.0° | 180.0° |
| C6 | C7 | C9 | H16 | 60.0° | 60.0° |
| H8 | C6 | C7 | C8 | 25.9° | 54.5° |
| H8 | C6 | C7 | C9 | 149.2° | 174.4° |
| H8 | C6 | C7 | H10 | 92.7° | 65.6° |
| H9 | C6 | C7 | C8 | 92.4° | 65.6° |
| H9 | C6 | C7 | C9 | 30.9° | 54.4° |
| H9 | C6 | C7 | H10 | 148.9° | 174.4° |
| C8 | C7 | C9 | H10 | 118.2° | 120.0° |
| C7 | C8 | H11 | H12 | 120.0° | 120.0° |
| C7 | C8 | H11 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | C7 | C9 | H14 | 56.2° | 180.0° |
| C8 | C7 | C9 | H15 | 63.8° | 60.0° |
| C8 | C7 | C9 | H16 | 176.2° | 59.9° |
| C9 | C7 | C8 | H11 | 56.7° | 65.0° |
| C9 | C7 | C8 | H12 | 176.7° | 175.0° |
| C9 | C7 | C8 | H13 | 63.2° | 55.0° |
| C7 | C9 | H14 | H15 | 120.0° | 120.0° |
| C7 | C9 | H14 | H16 | 120.0° | 120.1° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| H10 | C7 | C8 | H11 | 61.4° | 55.0° |
| H10 | C7 | C8 | H12 | 58.6° | 64.9° |
| H10 | C7 | C8 | H13 | 178.6° | 175.1° |
| H10 | C7 | C9 | H14 | 62.0° | 59.9° |
| H10 | C7 | C9 | H15 | 178.0° | 60.0° |
| H10 | C7 | C9 | H16 | 58.0° | 180.0° |
| H11 | C8 | H12 | H13 | 120.0° | 120.1° |
| H14 | C9 | H15 | H16 | 120.0° | 120.0° |
| O3 | C10 | O4 | C11 | 179.6° | 179.9° |
| O3 | C10 | O4 | H17 | 0.0° | 4.7° |
| O3 | C10 | C11 | N3 | 143.9° | 128.3° |
| O3 | C10 | C11 | C12 | 93.6° | 112.5° |
| O3 | C10 | C11 | H18 | 24.5° | 8.0° |
| O4 | C10 | C11 | N3 | 35.7° | 51.7° |
| O4 | C10 | C11 | C12 | 86.7° | 67.4° |
| O4 | C10 | C11 | H18 | 155.1° | 172.1° |
| C11 | C10 | O4 | H17 | 179.6° | 175.3° |
| C10 | C11 | N3 | C12 | 122.7° | 119.7° |
| C10 | C11 | N3 | H18 | 119.1° | 120.3° |
| C10 | C11 | C12 | H18 | 118.3° | 120.4° |
| C10 | C11 | N3 | H19 | 76.8° | 170.1° |
| C10 | C11 | C12 | C13 | 65.0° | 8.9° |
| C10 | C11 | C12 | C14 | 170.0° | 111.2° |
| C10 | C11 | C12 | H20 | 52.6° | 128.8° |
| C10 | C11 | N3 | C5 | 103.2° | 10.0° |
| N3 | C11 | C12 | H18 | 118.7° | 119.9° |
| C11 | N3 | H19 | C5 | 180.0° | 180.0° |
| N3 | C11 | C12 | C13 | 58.0° | 128.6° |
| N3 | C11 | C12 | C14 | 67.0° | 8.5° |
| N3 | C11 | C12 | H20 | 175.6° | 111.5° |
| C12 | C11 | N3 | H19 | 45.8° | 50.3° |
| C11 | C12 | C13 | C14 | 124.9° | 120.0° |
| C11 | C12 | C13 | H20 | 117.5° | 119.9° |
| C11 | C12 | C14 | H20 | 117.4° | 120.0° |
| C11 | C12 | C13 | O5 | 162.1° | 17.1° |
| C11 | C12 | C14 | H21 | 180.0° | 59.9° |
| C11 | C12 | C14 | H22 | 60.0° | 180.0° |
| C11 | C12 | C14 | H23 | 60.0° | 60.0° |
| C12 | C11 | N3 | C5 | 134.2° | 129.7° |
| C11 | C12 | C13 | N4 | 125.8° | 162.9° |
| H18 | C11 | N3 | H19 | 164.1° | 69.6° |
| H18 | C11 | C12 | C13 | 176.6° | 111.6° |
| H18 | C11 | C12 | C14 | 51.7° | 128.4° |
| H18 | C11 | C12 | H20 | 65.7° | 8.4° |
| H18 | C11 | N3 | C5 | 15.9° | 110.3° |
| C13 | C12 | C14 | H20 | 117.7° | 120.0° |
| C12 | C13 | O5 | N4 | 65.0° | 180.0° |
| C13 | C12 | C14 | H21 | 55.1° | 180.0° |
| C13 | C12 | C14 | H22 | 64.9° | 60.0° |
| C13 | C12 | C14 | H23 | 175.1° | 60.0° |
| C12 | C13 | N4 | C15 | 164.9° | 179.9° |
| C12 | C13 | N4 | H24 | 15.1° | 0.1° |
| C14 | C12 | C13 | O5 | 73.1° | 102.9° |
| C12 | C14 | H21 | H22 | 120.0° | 120.0° |
| C12 | C14 | H21 | H23 | 120.0° | 120.0° |
| C12 | C14 | H22 | H23 | 120.0° | 120.0° |
| C14 | C12 | C13 | N4 | 109.3° | 77.0° |
| H20 | C12 | C13 | O5 | 44.5° | 137.1° |
| H20 | C12 | C14 | H21 | 62.6° | 60.0° |
| H20 | C12 | C14 | H22 | 177.4° | 60.0° |
| H20 | C12 | C14 | H23 | 57.4° | 180.0° |
| H20 | C12 | C13 | N4 | 8.3° | 43.0° |
| O5 | C13 | N4 | C15 | 33.5° | 0.0° |
| O5 | C13 | N4 | H24 | 146.5° | 179.9° |
| H21 | C14 | H22 | H23 | 120.0° | 120.0° |
| C15 | N4 | H24 | C13 | 180.0° | 180.0° |
| N4 | C15 | C16 | C17 | 125.3° | 119.8° |
| N4 | C15 | C16 | H25 | 117.0° | 119.8° |
| N4 | C15 | C17 | H25 | 119.3° | 120.5° |
| N4 | C15 | C16 | O6 | 163.6° | 18.1° |
| N4 | C15 | C17 | C18 | 76.5° | 61.6° |
| N4 | C15 | C17 | H26 | 44.3° | 58.3° |
| N4 | C15 | C17 | H27 | 162.7° | 178.4° |
| N4 | C15 | C16 | N8 | 14.5° | 161.9° |
| H24 | N4 | C15 | C16 | 68.5° | 72.2° |
| H24 | N4 | C15 | C17 | 56.2° | 168.1° |
| H24 | N4 | C15 | H25 | 175.0° | 47.6° |
| C16 | C15 | C17 | H25 | 117.8° | 120.4° |
| C15 | C16 | O6 | N8 | 177.9° | 179.9° |
| C16 | C15 | C17 | C18 | 160.6° | 179.2° |
| C16 | C15 | C17 | H26 | 78.6° | 60.8° |
| C16 | C15 | C17 | H27 | 39.8° | 59.3° |
| C15 | C16 | N8 | C37 | 171.6° | 179.9° |
| C15 | C16 | N8 | H59 | 8.4° | 0.0° |
| C16 | C15 | N4 | C13 | 111.5° | 107.8° |
| C17 | C15 | C16 | O6 | 71.2° | 137.9° |
| C15 | C17 | C18 | H26 | 120.8° | 120.0° |
| C15 | C17 | C18 | H27 | 120.8° | 120.0° |
| C15 | C17 | H26 | H27 | 117.6° | 120.0° |
| C15 | C17 | C18 | C19 | 163.0° | 179.2° |
| C15 | C17 | C18 | H28 | 42.3° | 59.2° |
| C15 | C17 | C18 | H29 | 76.3° | 60.8° |
| C17 | C15 | N4 | C13 | 123.8° | 11.9° |
| C17 | C15 | C16 | N8 | 110.8° | 42.1° |
| H25 | C15 | C16 | O6 | 46.6° | 101.6° |
| H25 | C15 | C17 | C18 | 42.8° | 58.8° |
| H25 | C15 | C17 | H26 | 163.6° | 178.8° |
| H25 | C15 | C17 | H27 | 77.9° | 61.1° |
| H25 | C15 | N4 | C13 | 5.0° | 132.4° |
| H25 | C15 | C16 | N8 | 131.5° | 78.3° |
| O6 | C16 | N8 | C37 | 6.4° | 0.2° |
| O6 | C16 | N8 | H59 | 173.6° | 179.9° |
| C18 | C17 | H26 | H27 | 117.5° | 120.0° |
| C17 | C18 | C19 | H28 | 120.7° | 120.0° |
| C17 | C18 | C19 | H29 | 120.7° | 120.0° |
| C17 | C18 | H28 | H29 | 117.8° | 120.0° |
| C17 | C18 | C19 | N5 | 45.9° | 175.2° |
| C17 | C18 | C19 | H30 | 74.8° | 55.2° |
| C17 | C18 | C19 | H31 | 166.6° | 64.8° |
| H26 | C17 | C18 | C19 | 76.3° | 60.9° |
| H26 | C17 | C18 | H28 | 163.0° | 179.2° |
| H26 | C17 | C18 | H29 | 44.4° | 59.1° |
| H27 | C17 | C18 | C19 | 42.1° | 59.2° |
| H27 | C17 | C18 | H28 | 78.6° | 60.8° |
| H27 | C17 | C18 | H29 | 162.9° | 179.2° |
| C19 | C18 | H28 | H29 | 117.8° | 120.0° |
| C18 | C19 | N5 | H30 | 120.7° | 120.0° |
| C18 | C19 | N5 | H31 | 120.8° | 120.0° |
| C18 | C19 | H30 | H31 | 117.8° | 120.0° |
| C18 | C19 | N5 | C20 | 75.0° | 180.0° |
| C18 | C19 | N5 | H32 | 105.0° | 0.0° |
| H28 | C18 | C19 | N5 | 166.6° | 64.8° |
| H28 | C18 | C19 | H30 | 45.9° | 175.1° |
| H28 | C18 | C19 | H31 | 72.7° | 55.2° |
| H29 | C18 | C19 | N5 | 74.8° | 55.2° |
| H29 | C18 | C19 | H30 | 164.5° | 64.9° |
| H29 | C18 | C19 | H31 | 45.9° | 175.1° |
| N5 | C19 | H30 | H31 | 117.8° | 120.0° |
| C19 | N5 | C20 | H32 | 180.0° | 180.0° |
| C19 | N5 | C20 | N6 | 0.7° | 0.0° |
| C19 | N5 | C20 | N7 | 179.9° | 180.0° |
| H30 | C19 | N5 | C20 | 164.3° | 60.0° |
| H30 | C19 | N5 | H32 | 15.7° | 120.0° |
| H31 | C19 | N5 | C20 | 45.8° | 60.0° |
| H31 | C19 | N5 | H32 | 134.2° | 120.0° |
| N5 | C20 | N6 | N7 | 179.4° | 180.0° |
| N5 | C20 | N6 | H33 | 179.4° | 0.0° |
| N5 | C20 | N6 | H34 | 0.6° | 180.0° |
| N5 | C20 | N7 | H35 | 179.4° | 0.0° |
| N5 | C20 | N7 | H36 | 0.6° | 180.0° |
| H32 | N5 | C20 | N6 | 179.3° | 180.0° |
| H32 | N5 | C20 | N7 | 0.1° | 0.0° |
| C20 | N6 | H33 | H34 | 180.0° | 179.9° |
| N6 | C20 | N7 | H35 | 0.0° | 180.0° |
| N6 | C20 | N7 | H36 | 180.0° | 0.0° |
| N7 | C20 | N6 | H33 | 0.0° | 180.0° |
| N7 | C20 | N6 | H34 | 180.0° | 0.0° |
| C20 | N7 | H35 | H36 | 180.0° | 179.9° |
| C21 | O7 | C22 | C23 | 131.0° | 145.3° |
| C21 | O7 | C22 | C30 | 112.9° | 94.7° |
| O7 | C21 | H37 | H38 | 120.0° | 119.9° |
| O7 | C21 | H37 | H39 | 120.0° | 120.0° |
| O7 | C21 | H38 | H39 | 120.0° | 120.0° |
| C21 | O7 | C22 | H40 | 7.9° | 25.4° |
| O7 | C22 | C23 | C30 | 119.6° | 120.0° |
| O7 | C22 | C23 | H40 | 123.6° | 120.0° |
| O7 | C22 | C23 | C24 | 54.5° | 65.0° |
| O7 | C22 | C30 | H40 | 121.4° | 120.0° |
| O7 | C22 | C30 | C31 | 57.5° | 61.0° |
| O7 | C22 | C30 | C32 | 175.6° | 59.0° |
| C22 | O7 | C21 | H37 | 180.0° | 53.7° |
| C22 | O7 | C21 | H38 | 60.0° | 66.3° |
| C22 | O7 | C21 | H39 | 60.0° | 173.7° |
| O7 | C22 | C23 | H41 | 65.7° | 55.0° |
| O7 | C22 | C23 | H42 | 174.8° | 175.0° |
| O7 | C22 | C30 | H48 | 65.5° | 179.0° |
| C22 | C23 | C24 | H41 | 120.2° | 120.1° |
| C22 | C23 | C24 | H42 | 120.2° | 120.0° |
| C22 | C23 | C24 | C25 | 122.5° | 90.0° |
| C22 | C23 | C24 | C29 | 60.1° | 90.2° |
| C23 | C22 | C30 | H40 | 116.8° | 120.0° |
| C23 | C22 | C30 | C31 | 179.2° | 59.0° |
| C23 | C22 | C30 | C32 | 62.7° | 179.0° |
| C22 | C23 | H41 | H42 | 119.2° | 120.0° |
| C23 | C22 | C30 | H48 | 56.2° | 61.0° |
| C23 | C24 | C25 | C29 | 177.4° | 179.7° |
| C23 | C24 | C25 | C26 | 178.5° | 180.0° |
| C23 | C24 | C29 | C28 | 178.7° | 179.8° |
| C24 | C23 | C22 | C30 | 174.1° | 175.0° |
| C24 | C23 | C22 | H40 | 69.1° | 54.9° |
| C24 | C23 | H41 | H42 | 119.2° | 120.0° |
| C23 | C24 | C25 | H43 | 1.4° | 0.0° |
| C23 | C24 | C29 | H47 | 1.3° | 0.0° |
| C24 | C25 | C26 | H43 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | C29 | C28 | 1.3° | 0.5° |
| C25 | C24 | C23 | H41 | 2.3° | 30.0° |
| C25 | C24 | C23 | H42 | 117.3° | 150.0° |
| C24 | C25 | C26 | H44 | 179.7° | 180.0° |
| C25 | C24 | C29 | H47 | 178.7° | 179.7° |
| C25 | C26 | C27 | H44 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | NaN° |
| C26 | C25 | C24 | C29 | 1.1° | 0.3° |
| C25 | C26 | C27 | H45 | 179.8° | 180.0° |
| C26 | C27 | C28 | H45 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.2° |
| C27 | C26 | C25 | H43 | 179.7° | 180.0° |
| C26 | C27 | C28 | H46 | 180.0° | 180.0° |
| C27 | C28 | C29 | H46 | 180.0° | 179.8° |
| C27 | C28 | C29 | C24 | 0.8° | 0.4° |
| C28 | C27 | C26 | H44 | 179.8° | 180.0° |
| C27 | C28 | C29 | H47 | 179.2° | 179.8° |
| C28 | C29 | C24 | H47 | 180.0° | 179.8° |
| C29 | C28 | C27 | H45 | 180.0° | 179.8° |
| C29 | C24 | C23 | H41 | 179.7° | 149.7° |
| C29 | C24 | C23 | H42 | 60.1° | 29.7° |
| C29 | C24 | C25 | H43 | 178.9° | 179.8° |
| C24 | C29 | C28 | H46 | 179.2° | 179.8° |
| C22 | C30 | C31 | C32 | 116.2° | 120.0° |
| C22 | C30 | C31 | H48 | 122.9° | 120.0° |
| C22 | C30 | C32 | H48 | 118.9° | 119.9° |
| C22 | C30 | C32 | C33 | 141.9° | 112.0° |
| C30 | C22 | C23 | H41 | 53.9° | 65.0° |
| C30 | C22 | C23 | H42 | 65.6° | 55.0° |
| C22 | C30 | C31 | H49 | 180.0° | 60.0° |
| C22 | C30 | C31 | H50 | 60.0° | 180.0° |
| C22 | C30 | C31 | H51 | 60.0° | 60.0° |
| C22 | C30 | C32 | H52 | 38.1° | 68.0° |
| C31 | C30 | C32 | H48 | 120.9° | 120.1° |
| C31 | C30 | C32 | C33 | 97.8° | 128.0° |
| C31 | C30 | C22 | H40 | 64.0° | 179.0° |
| C30 | C31 | H49 | H50 | 120.0° | 120.0° |
| C30 | C31 | H49 | H51 | 120.0° | 120.0° |
| C30 | C31 | H50 | H51 | 120.0° | 120.0° |
| C31 | C30 | C32 | H52 | 82.2° | 52.0° |
| C30 | C32 | C33 | H52 | 180.0° | 180.0° |
| C30 | C32 | C33 | C34 | 3.5° | 3.9° |
| C30 | C32 | C33 | C35 | 177.0° | 176.1° |
| C32 | C30 | C22 | H40 | 54.1° | 61.0° |
| C32 | C30 | C31 | H49 | 63.8° | 59.9° |
| C32 | C30 | C31 | H50 | 176.1° | 60.0° |
| C32 | C30 | C31 | H51 | 56.2° | 180.0° |
| C32 | C33 | C34 | C35 | 172.9° | 180.0° |
| C32 | C33 | C35 | C36 | 179.3° | 179.9° |
| C33 | C32 | C30 | H48 | 23.0° | 7.9° |
| C32 | C33 | C34 | H53 | 180.0° | 84.9° |
| C32 | C33 | C34 | H54 | 60.0° | 155.1° |
| C32 | C33 | C34 | H55 | 60.0° | 35.0° |
| C32 | C33 | C35 | H56 | 0.7° | 0.0° |
| C34 | C33 | C35 | C36 | 5.9° | 0.0° |
| C34 | C33 | C32 | H52 | 176.5° | 176.1° |
| C33 | C34 | H53 | H54 | 120.0° | 120.0° |
| C33 | C34 | H53 | H55 | 120.0° | 120.0° |
| C33 | C34 | H54 | H55 | 120.0° | 120.0° |
| C34 | C33 | C35 | H56 | 174.1° | 179.9° |
| C33 | C35 | C36 | H56 | 180.0° | 179.9° |
| C33 | C35 | C36 | C37 | 175.5° | 180.0° |
| C35 | C33 | C32 | H52 | 3.0° | 3.9° |
| C35 | C33 | C34 | H53 | 7.1° | 95.1° |
| C35 | C33 | C34 | H54 | 127.1° | 24.9° |
| C35 | C33 | C34 | H55 | 112.9° | 145.0° |
| C33 | C35 | C36 | H57 | 4.5° | 0.1° |
| C35 | C36 | C37 | H57 | 180.0° | 180.0° |
| C35 | C36 | C37 | N8 | 110.8° | 115.0° |
| C35 | C36 | C37 | C38 | 125.2° | 125.6° |
| C35 | C36 | C37 | H58 | 7.3° | 5.3° |
| C36 | C37 | N8 | C38 | 122.9° | 119.8° |
| C36 | C37 | N8 | H58 | 117.6° | 120.3° |
| C36 | C37 | C38 | H58 | 118.1° | 120.3° |
| C36 | C37 | C38 | C39 | 54.4° | 1.9° |
| C36 | C37 | C38 | C40 | 174.0° | 118.1° |
| C37 | C36 | C35 | H56 | 4.5° | 0.1° |
| C36 | C37 | N8 | H59 | 36.3° | 69.0° |
| C36 | C37 | C38 | H60 | 66.3° | 121.9° |
| C36 | C37 | N8 | C16 | 143.7° | 111.0° |
| N8 | C37 | C38 | H58 | 120.1° | 119.9° |
| N8 | C37 | C38 | C39 | 176.2° | 117.9° |
| N8 | C37 | C38 | C40 | 64.2° | 122.1° |
| N8 | C37 | C36 | H57 | 69.2° | 65.0° |
| C37 | N8 | H59 | C16 | 180.0° | 179.9° |
| N8 | C37 | C38 | H60 | 55.5° | 2.1° |
| C37 | C38 | C39 | C40 | 121.0° | 120.0° |
| C37 | C38 | C39 | H60 | 120.4° | 120.0° |
| C37 | C38 | C40 | H60 | 119.6° | 120.0° |
| C37 | C38 | C40 | O8 | 71.8° | 18.5° |
| C38 | C37 | C36 | H57 | 54.8° | 54.4° |
| C38 | C37 | N8 | H59 | 86.6° | 50.7° |
| C37 | C38 | C39 | H61 | 180.0° | 60.0° |
| C37 | C38 | C39 | H62 | 60.0° | 180.0° |
| C37 | C38 | C39 | H63 | 60.0° | 60.0° |
| C38 | C37 | N8 | C16 | 93.4° | 129.2° |
| C37 | C38 | C40 | N9 | 96.5° | 161.5° |
| C39 | C38 | C40 | H60 | 118.7° | 120.0° |
| C39 | C38 | C40 | O8 | 50.0° | 138.6° |
| C39 | C38 | C37 | H58 | 63.7° | 122.2° |
| C38 | C39 | H61 | H62 | 120.0° | 120.1° |
| C38 | C39 | H61 | H63 | 120.0° | 120.0° |
| C38 | C39 | H62 | H63 | 120.0° | 120.0° |
| C39 | C38 | C40 | N9 | 141.8° | 41.5° |
| C38 | C40 | O8 | N9 | 167.5° | 180.0° |
| C40 | C38 | C37 | H58 | 55.9° | 2.1° |
| C40 | C38 | C39 | H61 | 59.0° | 180.0° |
| C40 | C38 | C39 | H62 | 61.0° | 59.9° |
| C40 | C38 | C39 | H63 | 179.0° | 60.0° |
| C38 | C40 | N9 | C41 | 170.8° | 179.9° |
| C38 | C40 | N9 | H64 | 9.3° | 0.1° |
| O8 | C40 | C38 | H60 | 168.6° | 101.5° |
| O8 | C40 | N9 | C41 | 21.4° | 0.1° |
| O8 | C40 | N9 | H64 | 158.6° | 179.9° |
| H37 | C21 | H38 | H39 | 120.0° | 120.1° |
| H40 | C22 | C23 | H41 | 170.6° | 175.0° |
| H40 | C22 | C23 | H42 | 51.1° | 65.0° |
| H40 | C22 | C30 | H48 | 173.1° | 59.0° |
| H43 | C25 | C26 | H44 | 0.4° | 0.0° |
| H44 | C26 | C27 | H45 | 0.2° | 0.0° |
| H45 | C27 | C28 | H46 | 0.0° | 0.0° |
| H46 | C28 | C29 | H47 | 0.8° | 0.0° |
| H48 | C30 | C31 | H49 | 57.1° | 180.0° |
| H48 | C30 | C31 | H50 | 63.0° | 60.0° |
| H48 | C30 | C31 | H51 | 177.1° | 60.0° |
| H48 | C30 | C32 | H52 | 157.0° | 172.0° |
| H49 | C31 | H50 | H51 | 120.0° | 120.0° |
| H53 | C34 | H54 | H55 | 120.0° | 120.0° |
| H56 | C35 | C36 | H57 | 175.5° | 180.0° |
| H57 | C36 | C37 | H58 | 172.8° | 174.7° |
| H58 | C37 | N8 | H59 | 153.8° | 170.7° |
| H58 | C37 | C38 | H60 | 175.6° | 117.8° |
| H58 | C37 | N8 | C16 | 26.1° | 9.2° |
| H60 | C38 | C39 | H61 | 59.5° | 60.1° |
| H60 | C38 | C39 | H62 | 179.5° | 60.0° |
| H60 | C38 | C39 | H63 | 60.5° | 179.9° |
| H60 | C38 | C40 | N9 | 23.1° | 78.5° |
| H61 | C39 | H62 | H63 | 120.0° | 119.9° |
| C41 | N9 | H64 | C40 | 180.0° | 180.0° |
| N9 | C41 | C42 | C43 | 121.2° | 119.4° |
| N9 | C41 | C42 | H65 | 119.9° | 120.2° |
| N9 | C41 | C43 | H65 | 116.0° | 119.8° |
| N9 | C41 | C42 | O9 | 79.0° | 20.0° |
| N9 | C41 | C42 | O11 | 100.3° | 160.0° |
| N9 | C41 | C43 | C44 | 176.9° | 112.6° |
| N9 | C41 | C43 | H66 | 56.1° | 127.5° |
| N9 | C41 | C43 | H67 | 62.3° | 7.4° |
| H64 | N9 | C41 | C42 | 134.6° | 59.2° |
| H64 | N9 | C41 | C43 | 9.6° | 60.7° |
| H64 | N9 | C41 | H65 | 105.9° | 179.4° |
| C42 | C41 | C43 | H65 | 119.1° | 120.4° |
| C41 | C42 | O9 | O11 | 179.3° | 180.0° |
| C42 | C41 | C43 | C44 | 51.9° | 127.6° |
| C42 | C41 | C43 | H66 | 68.9° | 7.7° |
| C42 | C41 | C43 | H67 | 172.7° | 112.4° |
| C41 | C42 | O11 | H70 | 179.3° | 180.0° |
| C42 | C41 | N9 | C40 | 45.4° | 120.8° |
| C43 | C41 | C42 | O9 | 42.2° | 99.3° |
| C43 | C41 | C42 | O11 | 138.5° | 80.6° |
| C41 | C43 | C44 | H66 | 120.8° | 119.9° |
| C41 | C43 | C44 | H67 | 120.8° | 120.0° |
| C41 | C43 | H66 | H67 | 117.5° | 120.0° |
| C41 | C43 | C44 | C45 | 169.3° | 104.6° |
| C41 | C43 | C44 | H68 | 49.0° | 135.4° |
| C41 | C43 | C44 | H69 | 70.4° | 15.4° |
| C43 | C41 | N9 | C40 | 170.4° | 119.4° |
| H65 | C41 | C42 | O9 | 161.1° | 140.3° |
| H65 | C41 | C42 | O11 | 19.5° | 39.8° |
| H65 | C41 | C43 | C44 | 67.1° | 7.2° |
| H65 | C41 | C43 | H66 | 172.1° | 112.7° |
| H65 | C41 | C43 | H67 | 53.7° | 127.3° |
| H65 | C41 | N9 | C40 | 74.1° | 0.6° |
| O9 | C42 | O11 | H70 | 0.0° | 0.0° |
| C44 | C43 | H66 | H67 | 117.5° | 120.1° |
| C43 | C44 | C45 | H68 | 120.3° | 120.0° |
| C43 | C44 | C45 | H69 | 120.3° | 120.0° |
| C43 | C44 | H68 | H69 | 119.1° | 120.0° |
| C43 | C44 | C45 | O10 | 86.7° | 13.1° |
| C43 | C44 | C45 | N10 | 138.0° | 166.0° |
| H66 | C43 | C44 | C45 | 69.9° | 15.3° |
| H66 | C43 | C44 | H68 | 169.8° | 104.7° |
| H66 | C43 | C44 | H69 | 50.4° | 135.3° |
| H67 | C43 | C44 | C45 | 48.5° | 135.4° |
| H67 | C43 | C44 | H68 | 71.8° | 15.3° |
| H67 | C43 | C44 | H69 | 168.8° | 104.6° |
| C45 | C44 | H68 | H69 | 119.2° | 120.0° |
| C44 | C45 | O10 | N10 | 127.9° | 179.1° |
| C44 | C45 | N10 | C46 | 62.6° | 179.9° |
| C44 | C45 | N10 | C47 | 160.3° | 1.0° |
| H68 | C44 | C45 | O10 | 33.6° | 133.1° |
| H68 | C44 | C45 | N10 | 17.7° | 46.1° |
| H69 | C44 | C45 | O10 | 153.0° | 106.9° |
| H69 | C44 | C45 | N10 | 101.8° | 73.9° |
| O10 | C45 | N10 | C46 | 9.3° | 0.8° |
| O10 | C45 | N10 | C47 | 146.4° | 179.8° |
| C46 | N10 | C47 | C45 | 135.2° | 179.0° |
| N10 | C46 | H71 | H72 | 120.0° | 120.0° |
| N10 | C46 | H71 | H73 | 120.0° | 120.1° |
| N10 | C46 | H72 | H73 | 120.0° | 120.0° |
| C46 | N10 | C47 | C48 | 147.3° | 129.2° |
| C46 | N10 | C47 | C49 | 90.2° | 9.4° |
| C46 | N10 | C47 | H74 | 29.0° | 110.4° |
| C47 | N10 | C46 | H71 | 180.0° | 174.7° |
| C47 | N10 | C46 | H72 | 60.0° | 54.7° |
| C47 | N10 | C46 | H73 | 60.0° | 65.3° |
| N10 | C47 | C48 | C49 | 124.7° | 119.1° |
| N10 | C47 | C48 | H74 | 118.7° | 120.4° |
| N10 | C47 | C49 | H74 | 119.5° | 119.7° |
| N10 | C47 | C48 | H75 | 180.0° | 28.9° |
| N10 | C47 | C48 | H76 | 60.0° | 148.8° |
| N10 | C47 | C48 | H77 | 60.0° | 91.1° |
| N10 | C47 | C49 | O12 | 143.3° | 10.4° |
| N10 | C47 | C49 | N1 | 34.9° | 169.6° |
| H71 | C46 | H72 | H73 | 119.9° | 120.0° |
| H71 | C46 | N10 | C45 | 40.9° | 6.4° |
| H72 | C46 | N10 | C45 | 160.9° | 126.4° |
| H73 | C46 | N10 | C45 | 79.1° | 113.7° |
| C48 | C47 | C49 | H74 | 116.6° | 120.5° |
| C47 | C48 | H75 | H76 | 120.0° | 119.9° |
| C47 | C48 | H75 | H77 | 120.0° | 120.0° |
| C47 | C48 | H76 | H77 | 120.0° | 120.0° |
| C48 | C47 | C49 | O12 | 19.4° | 109.4° |
| C48 | C47 | C49 | N1 | 158.8° | 70.6° |
| C48 | C47 | N10 | C45 | 77.5° | 49.8° |
| C49 | C47 | C48 | H75 | 55.3° | 90.3° |
| C49 | C47 | C48 | H76 | 175.3° | 29.7° |
| C49 | C47 | C48 | H77 | 64.7° | 149.7° |
| C47 | C49 | O12 | N1 | 178.1° | 180.0° |
| C49 | C47 | N10 | C45 | 45.1° | 169.6° |
| H74 | C47 | C48 | H75 | 61.3° | 149.2° |
| H74 | C47 | C48 | H76 | 58.7° | 90.8° |
| H74 | C47 | C48 | H77 | 178.7° | 29.2° |
| H74 | C47 | C49 | O12 | 97.2° | 130.1° |
| H74 | C47 | C49 | N1 | 84.6° | 49.9° |
| H74 | C47 | N10 | C45 | 164.2° | 70.6° |
| H75 | C48 | H76 | H77 | 119.9° | 120.1° |
