PRD_000483
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | C15 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C15 | sing | 1.51Å | 1.50Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | C16 | sing | 1.48Å | 1.42Å | |
| N2 | H30 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | C18 | sing | 1.53Å | 1.56Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | O2 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | O3 | doub | 1.21Å | 1.24Å | |
| C19 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | H34 | sing | 0.97Å | 1.00Å | |
| N3 | H35 | sing | 0.97Å | 1.00Å | |
| N4 | C20 | sing | 1.48Å | 1.45Å | |
| N4 | H36 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | O4 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | O5 | sing | 1.36Å | 1.41Å | |
| O5 | H44 | sing | 0.97Å | 0.95Å | |
| N5 | C29 | sing | 1.48Å | 1.42Å | |
| N5 | H45 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.49Å | |
| C29 | C31 | sing | 1.53Å | 1.55Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | O6 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C32 | O7 | doub | 1.21Å | 1.24Å | |
| C32 | N6 | sing | 1.35Å | 1.36Å | |
| N6 | H49 | sing | 0.97Å | 1.00Å | |
| N6 | H50 | sing | 0.97Å | 1.00Å | |
| N7 | C33 | sing | 1.48Å | 1.44Å | |
| N7 | H51 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.49Å | |
| C33 | C35 | sing | 1.53Å | 1.55Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | O8 | doub | 1.21Å | 1.23Å | |
| C35 | O9 | sing | 1.43Å | 1.42Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| O9 | H55 | sing | 0.97Å | 0.95Å | |
| N8 | C36 | sing | 1.48Å | 1.43Å | |
| N8 | H56 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.50Å | |
| C36 | C38 | sing | 1.53Å | 1.55Å | |
| C36 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | O10 | doub | 1.21Å | 1.24Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | H58 | sing | 1.09Å | 1.10Å | |
| C38 | H59 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| C39 | H61 | sing | 1.09Å | 1.10Å | |
| C40 | O11 | doub | 1.21Å | 1.26Å | |
| C40 | O12 | sing | 1.34Å | 1.26Å | |
| O12 | H62 | sing | 0.97Å | 0.95Å | |
| N9 | C41 | sing | 1.48Å | 1.43Å | |
| N9 | H63 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.49Å | |
| C41 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C42 | O13 | doub | 1.21Å | 1.23Å | |
| C43 | O14 | sing | 1.43Å | 1.43Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| C43 | H66 | sing | 1.09Å | 1.10Å | |
| O14 | H67 | sing | 0.97Å | 0.95Å | |
| N10 | C44 | sing | 1.49Å | 1.44Å | |
| N10 | H68 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.52Å | |
| C44 | H69 | sing | 1.09Å | 1.10Å | |
| C45 | O15 | doub | 1.21Å | 1.23Å | |
| C46 | O16 | sing | 1.43Å | 1.43Å | |
| C46 | C47 | sing | 1.53Å | 1.54Å | |
| C46 | H70 | sing | 1.09Å | 1.10Å | |
| O16 | H71 | sing | 0.97Å | 0.95Å | |
| C47 | H72 | sing | 1.09Å | 1.10Å | |
| C47 | H73 | sing | 1.09Å | 1.10Å | |
| C47 | H74 | sing | 1.09Å | 1.10Å | |
| N1 | C45 | sing | 1.35Å | 1.35Å | |
| C3 | N2 | sing | 1.37Å | 1.34Å | |
| C17 | N4 | sing | 1.36Å | 1.34Å | |
| C21 | N5 | sing | 1.37Å | 1.35Å | |
| C30 | N7 | sing | 1.36Å | 1.33Å | |
| C37 | N9 | sing | 1.36Å | 1.34Å | |
| C42 | N10 | sing | 1.37Å | 1.34Å | |
| C34 | N8 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1 | N1 | C1 | 118.0° | 120.0° |
| H1 | N1 | C45 | 118.0° | 120.0° |
| N1 | C1 | H2 | 109.9° | 109.5° |
| N1 | C1 | C15 | 114.4° | 109.5° |
| N1 | C1 | C2 | 110.4° | 109.5° |
| C1 | N1 | C45 | 124.0° | 120.0° |
| H2 | C1 | C15 | 108.5° | 109.4° |
| H2 | C1 | C2 | 108.6° | 109.4° |
| C15 | C1 | C2 | 104.8° | 109.5° |
| C1 | C15 | C3 | 111.0° | 109.5° |
| C1 | C15 | H3 | 109.1° | 109.4° |
| C1 | C15 | H4 | 109.1° | 109.4° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C1 | C2 | H6 | 108.3° | 109.4° |
| C1 | C2 | C4 | 114.0° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.4° |
| H5 | C2 | C4 | 108.3° | 109.5° |
| H6 | C2 | C4 | 108.3° | 109.5° |
| C2 | C4 | H7 | 108.3° | 109.5° |
| C2 | C4 | H8 | 108.3° | 109.5° |
| C2 | C4 | C5 | 114.1° | 109.5° |
| C15 | C3 | O1 | 121.3° | 120.6° |
| C3 | C15 | H3 | 109.1° | 109.5° |
| C3 | C15 | H4 | 109.1° | 109.5° |
| C15 | C3 | N2 | 116.0° | 118.7° |
| O1 | C3 | N2 | 122.7° | 120.7° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | C5 | 108.3° | 109.5° |
| H8 | C4 | C5 | 108.3° | 109.4° |
| C4 | C5 | H9 | 108.4° | 109.5° |
| C4 | C5 | H10 | 108.4° | 109.5° |
| C4 | C5 | C6 | 113.7° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.4° |
| H9 | C5 | C6 | 108.4° | 109.5° |
| H10 | C5 | C6 | 108.4° | 109.5° |
| C5 | C6 | H11 | 108.4° | 109.4° |
| C5 | C6 | H12 | 108.3° | 109.5° |
| C5 | C6 | C7 | 113.9° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | C7 | 108.4° | 109.5° |
| H12 | C6 | C7 | 108.3° | 109.5° |
| C6 | C7 | H13 | 108.5° | 109.4° |
| C6 | C7 | H14 | 108.5° | 109.5° |
| C6 | C7 | C8 | 113.4° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | C8 | 108.5° | 109.4° |
| H14 | C7 | C8 | 108.5° | 109.5° |
| C7 | C8 | H15 | 108.4° | 109.4° |
| C7 | C8 | H16 | 108.4° | 109.5° |
| C7 | C8 | C9 | 113.8° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H15 | C8 | C9 | 108.4° | 109.5° |
| H16 | C8 | C9 | 108.4° | 109.5° |
| C8 | C9 | H17 | 108.2° | 109.5° |
| C8 | C9 | H18 | 108.2° | 109.4° |
| C8 | C9 | C10 | 114.4° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H17 | C9 | C10 | 108.2° | 109.5° |
| H18 | C9 | C10 | 108.2° | 109.5° |
| C9 | C10 | H19 | 108.3° | 109.5° |
| C9 | C10 | H20 | 108.3° | 109.5° |
| C9 | C10 | C11 | 114.2° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.4° |
| H19 | C10 | C11 | 108.3° | 109.5° |
| H20 | C10 | C11 | 108.3° | 109.5° |
| C10 | C11 | H21 | 107.0° | 109.5° |
| C10 | C11 | C12 | 113.0° | 109.5° |
| C10 | C11 | C13 | 109.5° | 109.5° |
| H21 | C11 | C12 | 107.1° | 109.5° |
| H21 | C11 | C13 | 107.0° | 109.4° |
| C12 | C11 | C13 | 112.9° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C11 | C12 | H23 | 109.5° | 109.5° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C11 | C13 | H25 | 108.0° | 109.5° |
| C11 | C13 | H26 | 108.0° | 109.5° |
| C11 | C13 | C14 | 115.2° | 109.5° |
| H22 | C12 | H23 | 109.4° | 109.4° |
| H22 | C12 | H24 | 109.5° | 109.4° |
| H23 | C12 | H24 | 109.5° | 109.5° |
| H25 | C13 | H26 | 109.5° | 109.5° |
| H25 | C13 | C14 | 108.0° | 109.4° |
| H26 | C13 | C14 | 108.0° | 109.4° |
| C13 | C14 | H27 | 109.5° | 109.4° |
| C13 | C14 | H28 | 109.4° | 109.4° |
| C13 | C14 | H29 | 109.5° | 109.5° |
| H27 | C14 | H28 | 109.5° | 109.5° |
| H27 | C14 | H29 | 109.5° | 109.5° |
| H28 | C14 | H29 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.4° | 109.4° |
| C16 | N2 | H30 | 117.0° | 122.2° |
| N2 | C16 | C17 | 95.5° | 108.6° |
| N2 | C16 | C18 | 117.7° | 109.6° |
| N2 | C16 | H31 | 111.1° | 109.6° |
| C16 | N2 | C3 | 126.1° | 115.5° |
| H30 | N2 | C3 | 117.0° | 122.3° |
| C17 | C16 | C18 | 112.6° | 109.6° |
| C17 | C16 | H31 | 110.1° | 109.6° |
| C16 | C17 | O2 | 119.4° | 120.5° |
| C16 | C17 | N4 | 117.3° | 119.1° |
| C18 | C16 | H31 | 109.1° | 109.8° |
| C16 | C18 | C19 | 112.6° | 109.5° |
| C16 | C18 | H32 | 108.7° | 109.5° |
| C16 | C18 | H33 | 108.7° | 109.5° |
| O2 | C17 | N4 | 123.3° | 120.5° |
| C19 | C18 | H32 | 108.7° | 109.5° |
| C19 | C18 | H33 | 108.7° | 109.5° |
| C18 | C19 | O3 | 119.7° | 120.0° |
| C18 | C19 | N3 | 116.9° | 120.0° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| O3 | C19 | N3 | 123.4° | 120.0° |
| C19 | N3 | H34 | 120.0° | 120.0° |
| C19 | N3 | H35 | 120.0° | 120.0° |
| H34 | N3 | H35 | 120.0° | 120.0° |
| C20 | N4 | H36 | 117.6° | 121.7° |
| N4 | C20 | C21 | 110.5° | 108.9° |
| N4 | C20 | C22 | 113.1° | 109.6° |
| N4 | C20 | H37 | 109.0° | 109.6° |
| C20 | N4 | C17 | 124.9° | 116.6° |
| H36 | N4 | C17 | 117.6° | 121.7° |
| C21 | C20 | C22 | 108.0° | 109.6° |
| C21 | C20 | H37 | 108.3° | 109.5° |
| C20 | C21 | O4 | 120.9° | 120.6° |
| C20 | C21 | N5 | 116.8° | 118.8° |
| C22 | C20 | H37 | 107.8° | 109.7° |
| C20 | C22 | C23 | 109.9° | 109.4° |
| C20 | C22 | H38 | 109.3° | 109.5° |
| C20 | C22 | H39 | 109.4° | 109.5° |
| O4 | C21 | N5 | 122.2° | 120.6° |
| C23 | C22 | H38 | 109.4° | 109.5° |
| C23 | C22 | H39 | 109.3° | 109.5° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | C25 | 121.0° | 119.9° |
| H38 | C22 | H39 | 109.5° | 109.4° |
| C24 | C23 | C25 | 118.8° | 120.1° |
| C23 | C24 | C26 | 120.7° | 120.1° |
| C23 | C24 | H40 | 119.7° | 119.9° |
| C23 | C25 | C27 | 120.5° | 120.1° |
| C23 | C25 | H41 | 119.7° | 120.0° |
| C26 | C24 | H40 | 119.6° | 120.0° |
| C24 | C26 | C28 | 120.1° | 120.0° |
| C24 | C26 | H42 | 120.0° | 120.0° |
| C27 | C25 | H41 | 119.7° | 119.9° |
| C25 | C27 | C28 | 120.2° | 120.0° |
| C25 | C27 | H43 | 119.9° | 120.1° |
| C28 | C26 | H42 | 120.0° | 120.1° |
| C26 | C28 | C27 | 119.7° | 119.9° |
| C26 | C28 | O5 | 120.7° | 120.1° |
| C28 | C27 | H43 | 119.9° | 120.0° |
| C27 | C28 | O5 | 119.7° | 120.1° |
| C28 | O5 | H44 | 109.5° | 114.0° |
| C29 | N5 | H45 | 119.1° | 122.2° |
| N5 | C29 | C30 | 95.4° | 108.6° |
| N5 | C29 | C31 | 115.8° | 109.6° |
| N5 | C29 | H46 | 112.9° | 109.6° |
| C29 | N5 | C21 | 121.9° | 115.5° |
| H45 | N5 | C21 | 119.0° | 122.3° |
| C30 | C29 | C31 | 109.1° | 109.6° |
| C30 | C29 | H46 | 111.8° | 109.6° |
| C29 | C30 | O6 | 119.2° | 120.4° |
| C29 | C30 | N7 | 115.9° | 119.2° |
| C31 | C29 | H46 | 110.9° | 109.7° |
| C29 | C31 | C32 | 109.5° | 109.4° |
| C29 | C31 | H47 | 109.4° | 109.5° |
| C29 | C31 | H48 | 109.5° | 109.5° |
| O6 | C30 | N7 | 124.8° | 120.4° |
| C32 | C31 | H47 | 109.4° | 109.5° |
| C32 | C31 | H48 | 109.5° | 109.4° |
| C31 | C32 | O7 | 120.6° | 120.0° |
| C31 | C32 | N6 | 116.6° | 120.0° |
| H47 | C31 | H48 | 109.5° | 109.5° |
| O7 | C32 | N6 | 122.8° | 120.0° |
| C32 | N6 | H49 | 120.0° | 120.0° |
| C32 | N6 | H50 | 120.0° | 120.0° |
| H49 | N6 | H50 | 120.0° | 120.1° |
| C33 | N7 | H51 | 117.4° | 121.6° |
| N7 | C33 | C34 | 102.2° | 108.8° |
| N7 | C33 | C35 | 112.9° | 109.6° |
| N7 | C33 | H52 | 111.3° | 109.6° |
| C33 | N7 | C30 | 125.1° | 116.7° |
| H51 | N7 | C30 | 117.4° | 121.7° |
| C34 | C33 | C35 | 110.2° | 109.6° |
| C34 | C33 | H52 | 110.5° | 109.6° |
| C33 | C34 | O8 | 121.4° | 120.6° |
| C33 | C34 | N8 | 115.7° | 118.9° |
| C35 | C33 | H52 | 109.6° | 109.7° |
| C33 | C35 | O9 | 110.7° | 109.5° |
| C33 | C35 | H53 | 109.2° | 109.5° |
| C33 | C35 | H54 | 109.1° | 109.5° |
| O8 | C34 | N8 | 122.7° | 120.6° |
| O9 | C35 | H53 | 109.2° | 109.4° |
| O9 | C35 | H54 | 109.2° | 109.5° |
| C35 | O9 | H55 | 109.5° | 114.0° |
| H53 | C35 | H54 | 109.5° | 109.4° |
| C36 | N8 | H56 | 119.0° | 122.3° |
| N8 | C36 | C37 | 99.3° | 108.7° |
| N8 | C36 | C38 | 115.1° | 109.6° |
| N8 | C36 | H57 | 111.0° | 109.6° |
| C36 | N8 | C34 | 122.0° | 115.4° |
| H56 | N8 | C34 | 119.0° | 122.3° |
| C37 | C36 | C38 | 111.6° | 109.6° |
| C37 | C36 | H57 | 110.0° | 109.6° |
| C36 | C37 | O10 | 119.6° | 120.4° |
| C36 | C37 | N9 | 117.9° | 119.1° |
| C38 | C36 | H57 | 109.4° | 109.7° |
| C36 | C38 | C39 | 115.0° | 109.5° |
| C36 | C38 | H58 | 108.1° | 109.5° |
| C36 | C38 | H59 | 108.1° | 109.5° |
| O10 | C37 | N9 | 122.3° | 120.5° |
| C39 | C38 | H58 | 108.1° | 109.4° |
| C39 | C38 | H59 | 108.1° | 109.4° |
| C38 | C39 | C40 | 109.1° | 109.5° |
| C38 | C39 | H60 | 109.6° | 109.5° |
| C38 | C39 | H61 | 109.6° | 109.5° |
| H58 | C38 | H59 | 109.5° | 109.4° |
| C40 | C39 | H60 | 109.5° | 109.5° |
| C40 | C39 | H61 | 109.6° | 109.5° |
| C39 | C40 | O11 | 118.1° | 120.0° |
| C39 | C40 | O12 | 118.1° | 120.0° |
| H60 | C39 | H61 | 109.5° | 109.5° |
| O11 | C40 | O12 | 123.8° | 120.0° |
| C40 | O12 | H62 | 109.5° | 117.0° |
| C41 | N9 | H63 | 119.3° | 121.7° |
| N9 | C41 | C42 | 96.3° | 109.0° |
| N9 | C41 | C43 | 115.0° | 109.5° |
| N9 | C41 | H64 | 111.3° | 109.5° |
| C41 | N9 | C37 | 121.4° | 116.6° |
| H63 | N9 | C37 | 119.3° | 121.7° |
| C42 | C41 | C43 | 113.9° | 109.6° |
| C42 | C41 | H64 | 110.3° | 109.6° |
| C41 | C42 | O13 | 119.1° | 120.6° |
| C41 | C42 | N10 | 117.8° | 118.7° |
| C43 | C41 | H64 | 109.5° | 109.6° |
| C41 | C43 | O14 | 112.1° | 109.5° |
| C41 | C43 | H65 | 108.8° | 109.5° |
| C41 | C43 | H66 | 108.8° | 109.5° |
| O13 | C42 | N10 | 123.0° | 120.6° |
| O14 | C43 | H65 | 108.8° | 109.5° |
| O14 | C43 | H66 | 108.8° | 109.5° |
| C43 | O14 | H67 | 109.5° | 114.0° |
| H65 | C43 | H66 | 109.5° | 109.5° |
| C44 | N10 | H68 | 115.8° | 122.5° |
| N10 | C44 | C45 | 113.2° | 108.2° |
| N10 | C44 | C46 | 105.7° | 109.6° |
| N10 | C44 | H69 | 109.5° | 109.6° |
| C44 | N10 | C42 | 128.4° | 115.3° |
| H68 | N10 | C42 | 115.8° | 122.2° |
| C45 | C44 | C46 | 111.6° | 110.1° |
| C45 | C44 | H69 | 108.4° | 109.6° |
| C44 | C45 | O15 | 120.5° | 120.0° |
| C44 | C45 | N1 | 117.8° | 120.0° |
| C46 | C44 | H69 | 108.3° | 109.7° |
| C44 | C46 | O16 | 109.9° | 109.5° |
| C44 | C46 | C47 | 107.7° | 109.5° |
| C44 | C46 | H70 | 110.0° | 109.5° |
| O15 | C45 | N1 | 121.6° | 120.0° |
| O16 | C46 | C47 | 108.0° | 109.5° |
| O16 | C46 | H70 | 111.4° | 109.5° |
| C46 | O16 | H71 | 109.5° | 114.0° |
| C47 | C46 | H70 | 109.8° | 109.5° |
| C46 | C47 | H72 | 109.5° | 109.5° |
| C46 | C47 | H73 | 109.5° | 109.5° |
| C46 | C47 | H74 | 109.4° | 109.5° |
| H72 | C47 | H73 | 109.4° | 109.4° |
| H72 | C47 | H74 | 109.5° | 109.5° |
| H73 | C47 | H74 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1 | N1 | C1 | C45 | 180.0° | 179.8° |
| H1 | N1 | C1 | H2 | 175.3° | 136.6° |
| H1 | N1 | C1 | C15 | 52.9° | 103.5° |
| H1 | N1 | C1 | C2 | 64.9° | 16.6° |
| H1 | N1 | C45 | C44 | 0.4° | 47.4° |
| H1 | N1 | C45 | O15 | 177.7° | 132.7° |
| N1 | C1 | H2 | C15 | 125.8° | 120.0° |
| N1 | C1 | H2 | C2 | 120.9° | 120.0° |
| N1 | C1 | C15 | C2 | 121.0° | 120.1° |
| N1 | C1 | C2 | H5 | 84.2° | 175.0° |
| N1 | C1 | C2 | H6 | 34.4° | 55.1° |
| N1 | C1 | C2 | C4 | 155.1° | 65.0° |
| N1 | C1 | C15 | C3 | 77.0° | 143.5° |
| N1 | C1 | C15 | H3 | 43.3° | 23.5° |
| N1 | C1 | C15 | H4 | 162.8° | 96.4° |
| C1 | N1 | C45 | C44 | 179.6° | 132.4° |
| C1 | N1 | C45 | O15 | 2.4° | 47.5° |
| H2 | C1 | C15 | C2 | 115.9° | 119.9° |
| H2 | C1 | C2 | H5 | 155.2° | 65.0° |
| H2 | C1 | C2 | H6 | 86.2° | 175.1° |
| H2 | C1 | C2 | C4 | 34.5° | 55.0° |
| H2 | C1 | C15 | C3 | 46.1° | 23.5° |
| H2 | C1 | C15 | H3 | 166.4° | 96.5° |
| H2 | C1 | C15 | H4 | 74.1° | 143.6° |
| H2 | C1 | N1 | C45 | 4.7° | 43.2° |
| C15 | C1 | C2 | H5 | 39.3° | 54.9° |
| C15 | C1 | C2 | H6 | 157.9° | 65.0° |
| C15 | C1 | C2 | C4 | 81.4° | 174.9° |
| C1 | C15 | C3 | H3 | 120.3° | 120.0° |
| C1 | C15 | C3 | H4 | 120.2° | 120.0° |
| C1 | C15 | C3 | O1 | 103.5° | 31.3° |
| C1 | C15 | H3 | H4 | 119.3° | 119.9° |
| C15 | C1 | N1 | C45 | 127.1° | 76.7° |
| C1 | C15 | C3 | N2 | 74.5° | 148.6° |
| C1 | C2 | H5 | H6 | 117.9° | 119.9° |
| C1 | C2 | H5 | C4 | 124.2° | 120.0° |
| C1 | C2 | H6 | C4 | 124.2° | 120.0° |
| C2 | C1 | C15 | C3 | 162.0° | 96.4° |
| C1 | C2 | C4 | H7 | 91.2° | 60.0° |
| C1 | C2 | C4 | H8 | 27.4° | 60.1° |
| C1 | C2 | C4 | C5 | 148.1° | 180.0° |
| C2 | C1 | C15 | H3 | 77.7° | 143.6° |
| C2 | C1 | C15 | H4 | 41.8° | 23.7° |
| C2 | C1 | N1 | C45 | 115.1° | 163.2° |
| H5 | C2 | H6 | C4 | 117.9° | 120.0° |
| H5 | C2 | C4 | H7 | 148.1° | 180.0° |
| H5 | C2 | C4 | H8 | 93.3° | 60.0° |
| H5 | C2 | C4 | C5 | 27.4° | 60.0° |
| H6 | C2 | C4 | H7 | 29.5° | 60.0° |
| H6 | C2 | C4 | H8 | 148.1° | 180.0° |
| H6 | C2 | C4 | C5 | 91.2° | 60.0° |
| C2 | C4 | H7 | H8 | 117.9° | 120.0° |
| C2 | C4 | H7 | C5 | 124.2° | 120.0° |
| C2 | C4 | H8 | C5 | 124.2° | 120.0° |
| C2 | C4 | C5 | H9 | 40.4° | 60.0° |
| C2 | C4 | C5 | H10 | 159.1° | 60.0° |
| C2 | C4 | C5 | C6 | 80.3° | 180.0° |
| C15 | C3 | O1 | N2 | 177.8° | 179.9° |
| C3 | C15 | H3 | H4 | 119.3° | 120.1° |
| C15 | C3 | N2 | C16 | 177.8° | 179.9° |
| C15 | C3 | N2 | H30 | 2.3° | 0.1° |
| O1 | C3 | C15 | H3 | 136.2° | 88.7° |
| O1 | C3 | C15 | H4 | 16.7° | 151.3° |
| O1 | C3 | N2 | C16 | 0.2° | 0.2° |
| O1 | C3 | N2 | H30 | 179.8° | 179.9° |
| H7 | C4 | H8 | C5 | 117.9° | 120.0° |
| H7 | C4 | C5 | H9 | 80.3° | 179.9° |
| H7 | C4 | C5 | H10 | 38.4° | 60.0° |
| H7 | C4 | C5 | C6 | 159.0° | 60.1° |
| H8 | C4 | C5 | H9 | 161.1° | 60.0° |
| H8 | C4 | C5 | H10 | 80.2° | 180.0° |
| H8 | C4 | C5 | C6 | 40.4° | 60.0° |
| C4 | C5 | H9 | H10 | 118.1° | 120.0° |
| C4 | C5 | H9 | C6 | 123.9° | 120.0° |
| C4 | C5 | H10 | C6 | 123.9° | 120.1° |
| C4 | C5 | C6 | H11 | 26.5° | 60.0° |
| C4 | C5 | C6 | H12 | 145.2° | 59.9° |
| C4 | C5 | C6 | C7 | 94.1° | 180.0° |
| H9 | C5 | H10 | C6 | 118.1° | 120.0° |
| H9 | C5 | C6 | H11 | 94.1° | 180.0° |
| H9 | C5 | C6 | H12 | 24.6° | 60.1° |
| H9 | C5 | C6 | C7 | 145.2° | 60.0° |
| H10 | C5 | C6 | H11 | 147.2° | 60.1° |
| H10 | C5 | C6 | H12 | 94.1° | 180.0° |
| H10 | C5 | C6 | C7 | 26.5° | 59.9° |
| C5 | C6 | H11 | H12 | 118.0° | 119.9° |
| C5 | C6 | H11 | C7 | 124.0° | 120.0° |
| C5 | C6 | H12 | C7 | 124.0° | 120.1° |
| C5 | C6 | C7 | H13 | 32.9° | 60.0° |
| C5 | C6 | C7 | H14 | 151.7° | 60.0° |
| C5 | C6 | C7 | C8 | 87.7° | NaN° |
| H11 | C6 | H12 | C7 | 118.0° | 120.0° |
| H11 | C6 | C7 | H13 | 87.8° | 180.0° |
| H11 | C6 | C7 | H14 | 31.0° | 60.0° |
| H11 | C6 | C7 | C8 | 151.6° | 60.1° |
| H12 | C6 | C7 | H13 | 153.5° | 60.0° |
| H12 | C6 | C7 | H14 | 87.6° | 180.0° |
| H12 | C6 | C7 | C8 | 33.0° | 60.0° |
| C6 | C7 | H13 | H14 | 118.2° | 120.0° |
| C6 | C7 | H13 | C8 | 123.6° | 120.0° |
| C6 | C7 | H14 | C8 | 123.6° | 120.1° |
| C6 | C7 | C8 | H15 | 35.6° | 60.0° |
| C6 | C7 | C8 | H16 | 83.2° | 59.9° |
| C6 | C7 | C8 | C9 | 156.2° | 180.0° |
| H13 | C7 | H14 | C8 | 118.2° | 119.9° |
| H13 | C7 | C8 | H15 | 156.1° | 180.0° |
| H13 | C7 | C8 | H16 | 37.4° | 60.0° |
| H13 | C7 | C8 | C9 | 83.2° | 60.0° |
| H14 | C7 | C8 | H15 | 85.0° | 60.0° |
| H14 | C7 | C8 | H16 | 156.2° | 180.0° |
| H14 | C7 | C8 | C9 | 35.6° | 59.9° |
| C7 | C8 | H15 | H16 | 118.0° | 120.0° |
| C7 | C8 | H15 | C9 | 124.0° | 120.0° |
| C7 | C8 | H16 | C9 | 124.0° | 120.1° |
| C7 | C8 | C9 | H17 | 34.4° | 60.1° |
| C7 | C8 | C9 | H18 | 153.0° | 60.0° |
| C7 | C8 | C9 | C10 | 86.3° | 180.0° |
| H15 | C8 | H16 | C9 | 118.0° | 120.0° |
| H15 | C8 | C9 | H17 | 86.2° | 180.0° |
| H15 | C8 | C9 | H18 | 32.4° | 60.0° |
| H15 | C8 | C9 | C10 | 153.1° | 60.0° |
| H16 | C8 | C9 | H17 | 155.1° | 60.0° |
| H16 | C8 | C9 | H18 | 86.3° | 180.0° |
| H16 | C8 | C9 | C10 | 34.4° | 60.0° |
| C8 | C9 | H17 | H18 | 117.8° | 120.0° |
| C8 | C9 | H17 | C10 | 124.5° | 120.0° |
| C8 | C9 | H18 | C10 | 124.5° | 120.0° |
| C8 | C9 | C10 | H19 | 16.7° | 60.0° |
| C8 | C9 | C10 | H20 | 135.3° | 60.0° |
| C8 | C9 | C10 | C11 | 104.0° | 180.0° |
| H17 | C9 | H18 | C10 | 117.7° | 120.0° |
| H17 | C9 | C10 | H19 | 104.0° | 180.0° |
| H17 | C9 | C10 | H20 | 14.6° | 60.0° |
| H17 | C9 | C10 | C11 | 135.3° | 60.0° |
| H18 | C9 | C10 | H19 | 137.4° | 60.0° |
| H18 | C9 | C10 | H20 | 104.0° | 180.0° |
| H18 | C9 | C10 | C11 | 16.7° | 60.0° |
| C9 | C10 | H19 | H20 | 117.8° | 120.0° |
| C9 | C10 | H19 | C11 | 124.3° | 120.0° |
| C9 | C10 | H20 | C11 | 124.3° | 120.0° |
| C9 | C10 | C11 | H21 | 19.4° | 55.0° |
| C9 | C10 | C11 | C12 | 136.9° | 65.0° |
| C9 | C10 | C11 | C13 | 96.2° | 175.0° |
| H19 | C10 | H20 | C11 | 117.8° | 120.0° |
| H19 | C10 | C11 | H21 | 140.1° | 65.0° |
| H19 | C10 | C11 | C12 | 102.4° | 174.9° |
| H19 | C10 | C11 | C13 | 24.5° | 55.0° |
| H20 | C10 | C11 | H21 | 101.3° | 175.1° |
| H20 | C10 | C11 | C12 | 16.2° | 55.0° |
| H20 | C10 | C11 | C13 | 143.1° | 65.0° |
| C10 | C11 | H21 | C12 | 121.4° | 120.0° |
| C10 | C11 | H21 | C13 | 117.2° | 120.0° |
| C10 | C11 | C12 | C13 | 125.0° | 120.0° |
| C10 | C11 | C12 | H22 | 180.0° | 60.0° |
| C10 | C11 | C12 | H23 | 60.0° | 60.0° |
| C10 | C11 | C12 | H24 | 60.0° | 180.0° |
| C10 | C11 | C13 | H25 | 169.5° | 55.0° |
| C10 | C11 | C13 | H26 | 51.2° | 65.0° |
| C10 | C11 | C13 | C14 | 69.7° | 175.0° |
| H21 | C11 | C12 | C13 | 117.5° | 120.0° |
| H21 | C11 | C12 | H22 | 62.5° | 180.0° |
| H21 | C11 | C12 | H23 | 177.5° | 60.1° |
| H21 | C11 | C12 | H24 | 57.5° | 60.0° |
| H21 | C11 | C13 | H25 | 53.9° | 65.0° |
| H21 | C11 | C13 | H26 | 64.4° | 175.0° |
| H21 | C11 | C13 | C14 | 174.7° | 55.0° |
| C11 | C12 | H22 | H23 | 120.0° | 120.0° |
| C11 | C12 | H22 | H24 | 120.0° | 120.0° |
| C11 | C12 | H23 | H24 | 120.0° | 120.1° |
| C12 | C11 | C13 | H25 | 63.6° | 175.0° |
| C12 | C11 | C13 | H26 | 178.0° | 55.0° |
| C12 | C11 | C13 | C14 | 57.2° | 65.0° |
| C13 | C11 | C12 | H22 | 55.0° | 60.0° |
| C13 | C11 | C12 | H23 | 65.0° | 180.0° |
| C13 | C11 | C12 | H24 | 175.0° | 60.0° |
| C11 | C13 | H25 | H26 | 117.4° | 120.1° |
| C11 | C13 | H25 | C14 | 125.2° | 120.0° |
| C11 | C13 | H26 | C14 | 125.2° | 120.0° |
| C11 | C13 | C14 | H27 | 180.0° | 60.0° |
| C11 | C13 | C14 | H28 | 60.0° | 60.0° |
| C11 | C13 | C14 | H29 | 60.0° | 180.0° |
| H22 | C12 | H23 | H24 | 120.0° | 119.9° |
| H25 | C13 | H26 | C14 | 117.4° | 119.9° |
| H25 | C13 | C14 | H27 | 59.2° | 180.0° |
| H25 | C13 | C14 | H28 | 179.2° | 60.1° |
| H25 | C13 | C14 | H29 | 60.9° | 60.0° |
| H26 | C13 | C14 | H27 | 59.2° | 60.1° |
| H26 | C13 | C14 | H28 | 60.8° | 180.0° |
| H26 | C13 | C14 | H29 | 179.2° | 59.9° |
| C13 | C14 | H27 | H28 | 120.0° | 119.9° |
| C13 | C14 | H27 | H29 | 120.0° | 120.0° |
| C13 | C14 | H28 | H29 | 120.0° | 120.1° |
| H27 | C14 | H28 | H29 | 120.0° | 120.0° |
| H3 | C15 | C3 | N2 | 45.8° | 91.4° |
| H4 | C15 | C3 | N2 | 165.3° | 28.6° |
| C16 | N2 | H30 | C3 | 180.0° | 180.0° |
| N2 | C16 | C17 | C18 | 123.2° | 119.7° |
| N2 | C16 | C17 | H31 | 114.9° | 119.7° |
| N2 | C16 | C18 | H31 | 127.8° | 120.4° |
| N2 | C16 | C17 | O2 | 10.3° | 38.7° |
| N2 | C16 | C18 | C19 | 48.6° | 170.6° |
| N2 | C16 | C18 | H32 | 169.1° | 50.6° |
| N2 | C16 | C18 | H33 | 71.8° | 69.5° |
| N2 | C16 | C17 | N4 | 170.4° | 141.4° |
| H30 | N2 | C16 | C17 | 1.9° | 69.8° |
| H30 | N2 | C16 | C18 | 121.1° | 170.5° |
| H30 | N2 | C16 | H31 | 112.1° | 50.0° |
| C17 | C16 | C18 | H31 | 122.5° | 120.5° |
| C16 | C17 | O2 | N4 | 179.2° | 180.0° |
| C17 | C16 | C18 | C19 | 61.0° | 70.3° |
| C17 | C16 | C18 | H32 | 59.4° | 169.7° |
| C17 | C16 | C18 | H33 | 178.5° | 49.7° |
| C16 | C17 | N4 | C20 | 179.6° | 179.9° |
| C16 | C17 | N4 | H36 | 0.4° | 0.1° |
| C17 | C16 | N2 | C3 | 178.1° | 110.2° |
| C18 | C16 | C17 | O2 | 133.5° | 158.4° |
| C16 | C18 | C19 | H32 | 120.4° | 120.0° |
| C16 | C18 | C19 | H33 | 120.5° | 120.0° |
| C16 | C18 | H32 | H33 | 118.6° | 120.0° |
| C16 | C18 | C19 | O3 | 71.2° | 6.5° |
| C16 | C18 | C19 | N3 | 106.6° | 173.5° |
| C18 | C16 | N2 | C3 | 58.9° | 9.5° |
| C18 | C16 | C17 | N4 | 47.3° | 21.7° |
| H31 | C16 | C17 | O2 | 104.6° | 81.1° |
| H31 | C16 | C18 | C19 | 176.4° | 50.2° |
| H31 | C16 | C18 | H32 | 63.1° | 69.8° |
| H31 | C16 | C18 | H33 | 55.9° | 170.1° |
| H31 | C16 | N2 | C3 | 67.9° | 130.1° |
| H31 | C16 | C17 | N4 | 74.7° | 98.9° |
| O2 | C17 | N4 | C20 | 0.3° | 0.1° |
| O2 | C17 | N4 | H36 | 179.7° | 179.9° |
| C19 | C18 | H32 | H33 | 118.6° | 120.0° |
| C18 | C19 | O3 | N3 | 177.7° | 180.0° |
| C18 | C19 | N3 | H34 | 177.7° | 0.0° |
| C18 | C19 | N3 | H35 | 2.3° | 180.0° |
| H32 | C18 | C19 | O3 | 49.3° | 113.5° |
| H32 | C18 | C19 | N3 | 132.9° | 66.5° |
| H33 | C18 | C19 | O3 | 168.3° | 126.5° |
| H33 | C18 | C19 | N3 | 13.8° | 53.5° |
| O3 | C19 | N3 | H34 | 0.0° | 180.0° |
| O3 | C19 | N3 | H35 | 180.0° | 0.0° |
| C19 | N3 | H34 | H35 | 180.0° | 180.0° |
| C20 | N4 | H36 | C17 | 180.0° | 180.0° |
| N4 | C20 | C21 | C22 | 124.2° | 119.9° |
| N4 | C20 | C21 | H37 | 119.3° | 119.8° |
| N4 | C20 | C22 | H37 | 120.5° | 120.3° |
| N4 | C20 | C21 | O4 | 150.8° | 38.1° |
| N4 | C20 | C22 | C23 | 65.4° | 65.3° |
| N4 | C20 | C22 | H38 | 174.6° | 54.7° |
| N4 | C20 | C22 | H39 | 54.7° | 174.7° |
| N4 | C20 | C21 | N5 | 26.0° | 141.9° |
| H36 | N4 | C20 | C21 | 116.7° | 37.7° |
| H36 | N4 | C20 | C22 | 4.5° | 157.5° |
| H36 | N4 | C20 | H37 | 124.4° | 82.1° |
| C21 | C20 | C22 | H37 | 116.8° | 120.3° |
| C20 | C21 | O4 | N5 | 176.6° | 180.0° |
| C21 | C20 | C22 | C23 | 172.0° | 54.1° |
| C21 | C20 | C22 | H38 | 51.9° | 174.1° |
| C21 | C20 | C22 | H39 | 68.0° | 65.9° |
| C20 | C21 | N5 | C29 | 155.8° | 180.0° |
| C20 | C21 | N5 | H45 | 24.2° | 0.0° |
| C21 | C20 | N4 | C17 | 63.3° | 142.3° |
| C22 | C20 | C21 | O4 | 85.0° | 157.9° |
| C20 | C22 | C23 | H38 | 120.1° | 120.0° |
| C20 | C22 | C23 | H39 | 120.1° | 120.0° |
| C20 | C22 | H38 | H39 | 119.8° | 120.0° |
| C20 | C22 | C23 | C24 | 71.3° | 78.6° |
| C20 | C22 | C23 | C25 | 108.9° | 101.7° |
| C22 | C20 | N4 | C17 | 175.4° | 22.5° |
| C22 | C20 | C21 | N5 | 98.2° | 22.0° |
| H37 | C20 | C21 | O4 | 31.4° | 81.7° |
| H37 | C20 | C22 | C23 | 55.2° | 174.3° |
| H37 | C20 | C22 | H38 | 64.9° | 65.6° |
| H37 | C20 | C22 | H39 | 175.2° | 54.4° |
| H37 | C20 | N4 | C17 | 55.6° | 97.9° |
| H37 | C20 | C21 | N5 | 145.3° | 98.3° |
| O4 | C21 | N5 | C29 | 20.9° | 0.0° |
| O4 | C21 | N5 | H45 | 159.1° | 180.0° |
| C23 | C22 | H38 | H39 | 119.8° | 120.0° |
| C22 | C23 | C24 | C25 | 179.8° | 179.7° |
| C22 | C23 | C24 | C26 | 179.3° | 180.0° |
| C22 | C23 | C24 | H40 | 0.7° | 0.0° |
| C22 | C23 | C25 | C27 | 179.6° | 180.0° |
| C22 | C23 | C25 | H41 | 0.4° | 0.1° |
| H38 | C22 | C23 | C24 | 48.8° | 41.4° |
| H38 | C22 | C23 | C25 | 131.0° | 138.3° |
| H39 | C22 | C23 | C24 | 168.6° | 161.4° |
| H39 | C22 | C23 | C25 | 11.2° | 18.3° |
| C23 | C24 | C26 | H40 | 180.0° | 180.0° |
| C24 | C23 | C25 | C27 | 0.2° | 0.3° |
| C24 | C23 | C25 | H41 | 179.8° | 179.8° |
| C23 | C24 | C26 | C28 | 0.3° | 0.0° |
| C23 | C24 | C26 | H42 | 179.7° | 179.9° |
| C25 | C23 | C24 | C26 | 0.5° | 0.3° |
| C25 | C23 | C24 | H40 | 179.5° | 179.7° |
| C23 | C25 | C27 | H41 | 180.0° | 180.0° |
| C23 | C25 | C27 | C28 | 0.2° | 0.0° |
| C23 | C25 | C27 | H43 | 179.9° | 180.0° |
| C24 | C26 | C28 | H42 | 180.0° | 179.9° |
| C24 | C26 | C28 | C27 | 0.1° | 0.3° |
| C24 | C26 | C28 | O5 | 179.1° | 179.9° |
| H40 | C24 | C26 | C28 | 179.7° | 180.0° |
| H40 | C24 | C26 | H42 | 0.3° | 0.1° |
| C25 | C27 | C28 | C26 | 0.3° | 0.3° |
| C25 | C27 | C28 | H43 | 180.0° | 180.0° |
| C25 | C27 | C28 | O5 | 178.9° | 179.9° |
| H41 | C25 | C27 | C28 | 179.8° | 180.0° |
| H41 | C25 | C27 | H43 | 0.1° | 0.0° |
| C26 | C28 | C27 | O5 | 179.2° | 179.8° |
| C26 | C28 | C27 | H43 | 179.7° | 179.7° |
| C26 | C28 | O5 | H44 | 180.0° | 90.0° |
| H42 | C26 | C28 | C27 | 179.9° | 179.8° |
| H42 | C26 | C28 | O5 | 0.9° | 0.0° |
| C27 | C28 | O5 | H44 | 0.8° | 89.8° |
| H43 | C27 | C28 | O5 | 1.1° | 0.1° |
| C29 | N5 | H45 | C21 | 180.0° | 180.0° |
| N5 | C29 | C30 | C31 | 119.7° | 119.8° |
| N5 | C29 | C30 | H46 | 117.3° | 119.8° |
| N5 | C29 | C31 | H46 | 130.3° | 120.5° |
| N5 | C29 | C30 | O6 | 41.7° | 36.8° |
| N5 | C29 | C31 | C32 | 178.8° | 65.0° |
| N5 | C29 | C31 | H47 | 58.8° | 175.0° |
| N5 | C29 | C31 | H48 | 61.2° | 55.0° |
| N5 | C29 | C30 | N7 | 135.3° | 143.1° |
| H45 | N5 | C29 | C30 | 47.8° | 44.9° |
| H45 | N5 | C29 | C31 | 66.5° | 74.8° |
| H45 | N5 | C29 | H46 | 164.2° | 164.7° |
| C30 | C29 | C31 | H46 | 123.6° | 120.4° |
| C29 | C30 | O6 | N7 | 176.7° | 179.9° |
| C30 | C29 | C31 | C32 | 72.6° | 175.9° |
| C30 | C29 | C31 | H47 | 47.3° | 55.9° |
| C30 | C29 | C31 | H48 | 167.3° | 64.2° |
| C29 | C30 | N7 | C33 | 165.7° | 179.5° |
| C29 | C30 | N7 | H51 | 14.4° | 0.6° |
| C30 | C29 | N5 | C21 | 132.2° | 135.1° |
| C31 | C29 | C30 | O6 | 78.0° | 82.9° |
| C29 | C31 | C32 | H47 | 120.0° | 120.0° |
| C29 | C31 | C32 | H48 | 120.0° | 120.0° |
| C29 | C31 | H47 | H48 | 120.0° | 120.0° |
| C29 | C31 | C32 | O7 | 96.3° | 0.1° |
| C29 | C31 | C32 | N6 | 81.7° | 180.0° |
| C31 | C29 | N5 | C21 | 113.6° | 105.2° |
| C31 | C29 | C30 | N7 | 105.0° | 97.2° |
| H46 | C29 | C30 | O6 | 159.0° | 156.6° |
| H46 | C29 | C31 | C32 | 50.9° | 55.5° |
| H46 | C29 | C31 | H47 | 170.9° | 64.5° |
| H46 | C29 | C31 | H48 | 69.1° | 175.5° |
| H46 | C29 | N5 | C21 | 15.8° | 15.3° |
| H46 | C29 | C30 | N7 | 18.0° | 23.3° |
| O6 | C30 | N7 | C33 | 17.6° | 0.4° |
| O6 | C30 | N7 | H51 | 162.4° | 179.5° |
| C32 | C31 | H47 | H48 | 120.0° | 120.0° |
| C31 | C32 | O7 | N6 | 177.8° | 179.9° |
| C31 | C32 | N6 | H49 | 177.8° | 0.1° |
| C31 | C32 | N6 | H50 | 2.1° | 180.0° |
| H47 | C31 | C32 | O7 | 23.7° | 119.9° |
| H47 | C31 | C32 | N6 | 158.4° | 60.0° |
| H48 | C31 | C32 | O7 | 143.7° | 120.0° |
| H48 | C31 | C32 | N6 | 38.4° | 60.1° |
| O7 | C32 | N6 | H49 | 0.0° | 180.0° |
| O7 | C32 | N6 | H50 | 180.0° | 0.0° |
| C32 | N6 | H49 | H50 | 180.0° | 180.0° |
| C33 | N7 | H51 | C30 | 180.0° | 179.9° |
| N7 | C33 | C34 | C35 | 120.3° | 119.8° |
| N7 | C33 | C34 | H52 | 118.5° | 119.8° |
| N7 | C33 | C35 | H52 | 124.7° | 120.3° |
| N7 | C33 | C34 | O8 | 119.9° | 36.7° |
| N7 | C33 | C35 | O9 | 61.1° | 65.0° |
| N7 | C33 | C35 | H53 | 59.1° | 55.0° |
| N7 | C33 | C35 | H54 | 178.7° | 175.0° |
| N7 | C33 | C34 | N8 | 54.7° | 143.3° |
| H51 | N7 | C33 | C34 | 31.6° | 40.9° |
| H51 | N7 | C33 | C35 | 86.8° | 78.9° |
| H51 | N7 | C33 | H52 | 149.5° | 160.7° |
| C34 | C33 | C35 | H52 | 121.8° | 120.3° |
| C33 | C34 | O8 | N8 | 174.2° | 180.0° |
| C34 | C33 | C35 | O9 | 174.7° | 175.7° |
| C34 | C33 | C35 | H53 | 54.5° | 64.3° |
| C34 | C33 | C35 | H54 | 65.1° | 55.7° |
| C33 | C34 | N8 | C36 | 149.8° | 179.7° |
| C33 | C34 | N8 | H56 | 30.3° | 0.3° |
| C34 | C33 | N7 | C30 | 148.4° | 139.3° |
| C35 | C33 | C34 | O8 | 119.8° | 83.1° |
| C33 | C35 | O9 | H53 | 120.2° | 120.0° |
| C33 | C35 | O9 | H54 | 120.2° | 120.0° |
| C33 | C35 | H53 | H54 | 119.4° | 120.0° |
| C33 | C35 | O9 | H55 | 83.8° | 180.0° |
| C35 | C33 | N7 | C30 | 93.2° | 100.9° |
| C35 | C33 | C34 | N8 | 65.6° | 96.9° |
| H52 | C33 | C34 | O8 | 1.5° | 156.5° |
| H52 | C33 | C35 | O9 | 63.5° | 55.4° |
| H52 | C33 | C35 | H53 | 176.3° | 175.3° |
| H52 | C33 | C35 | H54 | 56.6° | 64.6° |
| H52 | C33 | N7 | C30 | 30.5° | 19.5° |
| H52 | C33 | C34 | N8 | 173.1° | 23.5° |
| O8 | C34 | N8 | C36 | 24.8° | 0.2° |
| O8 | C34 | N8 | H56 | 155.2° | 179.8° |
| O9 | C35 | H53 | H54 | 119.4° | 120.0° |
| H53 | C35 | O9 | H55 | 36.4° | 60.0° |
| H54 | C35 | O9 | H55 | 156.1° | 59.9° |
| C36 | N8 | H56 | C34 | 180.0° | 180.0° |
| N8 | C36 | C37 | C38 | 121.8° | 119.8° |
| N8 | C36 | C37 | H57 | 116.5° | 119.8° |
| N8 | C36 | C38 | H57 | 125.8° | 120.4° |
| N8 | C36 | C37 | O10 | 25.0° | 43.4° |
| N8 | C36 | C38 | C39 | 45.5° | 53.9° |
| N8 | C36 | C38 | H58 | 166.4° | 173.8° |
| N8 | C36 | C38 | H59 | 75.3° | 66.1° |
| N8 | C36 | C37 | N9 | 149.7° | 136.6° |
| H56 | N8 | C36 | C37 | 84.2° | 37.5° |
| H56 | N8 | C36 | C38 | 35.1° | 157.3° |
| H56 | N8 | C36 | H57 | 160.1° | 82.2° |
| C37 | C36 | C38 | H57 | 122.0° | 120.4° |
| C36 | C37 | O10 | N9 | 174.4° | 180.0° |
| C37 | C36 | C38 | C39 | 66.7° | 65.4° |
| C37 | C36 | C38 | H58 | 54.2° | 54.6° |
| C37 | C36 | C38 | H59 | 172.5° | 174.6° |
| C36 | C37 | N9 | C41 | 156.7° | 179.6° |
| C36 | C37 | N9 | H63 | 23.3° | 0.5° |
| C37 | C36 | N8 | C34 | 95.9° | 142.5° |
| C38 | C36 | C37 | O10 | 96.9° | 163.2° |
| C36 | C38 | C39 | H58 | 120.8° | 120.0° |
| C36 | C38 | C39 | H59 | 120.8° | 120.0° |
| C36 | C38 | H58 | H59 | 117.5° | 120.1° |
| C36 | C38 | C39 | C40 | 176.2° | 174.6° |
| C36 | C38 | C39 | H60 | 63.9° | 54.6° |
| C36 | C38 | C39 | H61 | 56.2° | 65.4° |
| C38 | C36 | C37 | N9 | 88.5° | 16.8° |
| C38 | C36 | N8 | C34 | 144.9° | 22.7° |
| H57 | C36 | C37 | O10 | 141.5° | 76.4° |
| H57 | C36 | C38 | C39 | 171.3° | 174.2° |
| H57 | C36 | C38 | H58 | 67.8° | 65.8° |
| H57 | C36 | C38 | H59 | 50.5° | 54.3° |
| H57 | C36 | C37 | N9 | 33.2° | 103.6° |
| H57 | C36 | N8 | C34 | 19.9° | 97.8° |
| O10 | C37 | N9 | C41 | 17.8° | 0.5° |
| O10 | C37 | N9 | H63 | 162.2° | 179.5° |
| C39 | C38 | H58 | H59 | 117.5° | 119.9° |
| C38 | C39 | C40 | H60 | 119.9° | 120.0° |
| C38 | C39 | C40 | H61 | 119.9° | 120.0° |
| C38 | C39 | H60 | H61 | 120.2° | 120.0° |
| C38 | C39 | C40 | O11 | 63.7° | 0.0° |
| C38 | C39 | C40 | O12 | 116.4° | 180.0° |
| H58 | C38 | C39 | C40 | 55.3° | 65.4° |
| H58 | C38 | C39 | H60 | 175.3° | 174.6° |
| H58 | C38 | C39 | H61 | 64.6° | 54.6° |
| H59 | C38 | C39 | C40 | 63.0° | 54.6° |
| H59 | C38 | C39 | H60 | 56.9° | 65.5° |
| H59 | C38 | C39 | H61 | 177.0° | 174.6° |
| C40 | C39 | H60 | H61 | 120.2° | 120.0° |
| C39 | C40 | O11 | O12 | 180.0° | 180.0° |
| C39 | C40 | O12 | H62 | 180.0° | 180.0° |
| H60 | C39 | C40 | O11 | 56.3° | 120.0° |
| H60 | C39 | C40 | O12 | 123.7° | 60.0° |
| H61 | C39 | C40 | O11 | 176.4° | 120.0° |
| H61 | C39 | C40 | O12 | 3.6° | 60.0° |
| O11 | C40 | O12 | H62 | 0.0° | 0.1° |
| C41 | N9 | H63 | C37 | 180.0° | 180.0° |
| N9 | C41 | C42 | C43 | 120.9° | 119.8° |
| N9 | C41 | C42 | H64 | 115.5° | 119.8° |
| N9 | C41 | C43 | H64 | 126.2° | 120.2° |
| N9 | C41 | C42 | O13 | 22.4° | 23.5° |
| N9 | C41 | C43 | O14 | 41.8° | 174.0° |
| N9 | C41 | C43 | H65 | 78.6° | 54.0° |
| N9 | C41 | C43 | H66 | 162.2° | 66.0° |
| N9 | C41 | C42 | N10 | 152.8° | 156.4° |
| H63 | N9 | C41 | C42 | 42.2° | 41.5° |
| H63 | N9 | C41 | C43 | 77.8° | 161.4° |
| H63 | N9 | C41 | H64 | 156.9° | 78.3° |
| C42 | C41 | C43 | H64 | 124.0° | 120.3° |
| C41 | C42 | O13 | N10 | 174.9° | 180.0° |
| C42 | C41 | C43 | O14 | 68.0° | 54.5° |
| C42 | C41 | C43 | H65 | 171.6° | 65.5° |
| C42 | C41 | C43 | H66 | 52.4° | 174.5° |
| C41 | C42 | N10 | C44 | 175.9° | 179.5° |
| C41 | C42 | N10 | H68 | 4.2° | 0.3° |
| C42 | C41 | N9 | C37 | 137.8° | 138.4° |
| C43 | C41 | C42 | O13 | 98.5° | 143.4° |
| C41 | C43 | O14 | H65 | 120.4° | 120.0° |
| C41 | C43 | O14 | H66 | 120.4° | 120.0° |
| C41 | C43 | H65 | H66 | 118.8° | 120.0° |
| C41 | C43 | O14 | H67 | 180.0° | 180.0° |
| C43 | C41 | N9 | C37 | 102.2° | 18.6° |
| C43 | C41 | C42 | N10 | 86.3° | 36.6° |
| H64 | C41 | C42 | O13 | 137.9° | 96.3° |
| H64 | C41 | C43 | O14 | 168.0° | 65.8° |
| H64 | C41 | C43 | H65 | 47.6° | 174.2° |
| H64 | C41 | C43 | H66 | 71.6° | 54.2° |
| H64 | C41 | N9 | C37 | 23.1° | 101.7° |
| H64 | C41 | C42 | N10 | 37.3° | 83.7° |
| O13 | C42 | N10 | C44 | 9.2° | 0.5° |
| O13 | C42 | N10 | H68 | 170.8° | 179.7° |
| O14 | C43 | H65 | H66 | 118.8° | 120.0° |
| H65 | C43 | O14 | H67 | 59.6° | 60.0° |
| H66 | C43 | O14 | H67 | 59.6° | 60.1° |
| C44 | N10 | H68 | C42 | 180.0° | 179.8° |
| N10 | C44 | C45 | C46 | 119.1° | 119.8° |
| N10 | C44 | C45 | H69 | 121.7° | 119.5° |
| N10 | C44 | C46 | H69 | 117.3° | 120.4° |
| N10 | C44 | C45 | O15 | 147.6° | 25.7° |
| N10 | C44 | C46 | O16 | 32.7° | 52.5° |
| N10 | C44 | C46 | C47 | 84.7° | 172.5° |
| N10 | C44 | C46 | H70 | 155.7° | 67.5° |
| N10 | C44 | C45 | N1 | 35.1° | 154.4° |
| H68 | N10 | C44 | C45 | 103.8° | 82.4° |
| H68 | N10 | C44 | C46 | 18.7° | 157.6° |
| H68 | N10 | C44 | H69 | 135.1° | 37.1° |
| C45 | C44 | C46 | H69 | 119.3° | 120.7° |
| C44 | C45 | O15 | N1 | 177.2° | 179.9° |
| C45 | C44 | C46 | O16 | 90.7° | 171.4° |
| C45 | C44 | C46 | C47 | 151.9° | 68.6° |
| C45 | C44 | C46 | H70 | 32.3° | 51.4° |
| C45 | C44 | N10 | C42 | 76.2° | 97.8° |
| C46 | C44 | C45 | O15 | 28.5° | 94.1° |
| C44 | C46 | O16 | C47 | 117.2° | 120.0° |
| C44 | C46 | O16 | H70 | 122.2° | 120.0° |
| C44 | C46 | C47 | H70 | 119.8° | 120.0° |
| C44 | C46 | O16 | H71 | 91.5° | 60.0° |
| C44 | C46 | C47 | H72 | 180.0° | 60.0° |
| C44 | C46 | C47 | H73 | 60.0° | 180.0° |
| C44 | C46 | C47 | H74 | 60.0° | 60.0° |
| C46 | C44 | C45 | N1 | 154.2° | 85.8° |
| C46 | C44 | N10 | C42 | 161.4° | 22.2° |
| H69 | C44 | C45 | O15 | 90.7° | 145.1° |
| H69 | C44 | C46 | O16 | 150.0° | 67.9° |
| H69 | C44 | C46 | C47 | 32.6° | 52.1° |
| H69 | C44 | C46 | H70 | 87.0° | 172.1° |
| H69 | C44 | C45 | N1 | 86.6° | 34.9° |
| H69 | C44 | N10 | C42 | 44.9° | 142.7° |
| O16 | C46 | C47 | H70 | 121.6° | 120.0° |
| O16 | C46 | C47 | H72 | 61.4° | 60.0° |
| O16 | C46 | C47 | H73 | 178.6° | 60.0° |
| O16 | C46 | C47 | H74 | 58.6° | 180.0° |
| C47 | C46 | O16 | H71 | 151.4° | 180.0° |
| C46 | C47 | H72 | H73 | 120.0° | 120.0° |
| C46 | C47 | H72 | H74 | 120.0° | 120.1° |
| C46 | C47 | H73 | H74 | 120.0° | 120.0° |
| H70 | C46 | O16 | H71 | 30.7° | 60.0° |
| H70 | C46 | C47 | H72 | 60.2° | 180.0° |
| H70 | C46 | C47 | H73 | 59.8° | 60.0° |
| H70 | C46 | C47 | H74 | 179.8° | 60.0° |
| H72 | C47 | H73 | H74 | 120.0° | 120.0° |
