PRD_000245
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.54Å | 1.53Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.55Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.55Å | 1.49Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.54Å | 1.53Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.55Å | 1.49Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.55Å | 1.50Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | C18 | sing | 1.47Å | 1.46Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| N5 | C23 | sing | 1.47Å | 1.46Å | |
| N5 | C25 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | O6 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| N6 | C28 | sing | 1.47Å | 1.47Å | |
| N6 | C32 | sing | 1.47Å | 1.47Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | C30 | sing | 1.54Å | 1.53Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | O7 | doub | 1.21Å | 1.23Å | |
| C30 | C31 | sing | 1.55Å | 1.51Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.55Å | 1.49Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | H48 | sing | 1.09Å | 1.10Å | |
| C32 | H49 | sing | 1.09Å | 1.10Å | |
| N7 | C33 | sing | 1.47Å | 1.46Å | |
| N7 | H50 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| C34 | O8 | doub | 1.21Å | 1.23Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C37 | N8 | sing | 1.46Å | 1.46Å | |
| C37 | H56 | sing | 1.09Å | 1.10Å | |
| C37 | H57 | sing | 1.09Å | 1.10Å | |
| N8 | C38 | sing | 1.37Å | 1.33Å | |
| N8 | H58 | sing | 0.97Å | 1.00Å | |
| C38 | N9 | sing | 1.33Å | 1.33Å | |
| C38 | N10 | doub | 1.33Å | 1.32Å | |
| N9 | H59 | sing | 0.97Å | 1.00Å | |
| N9 | H60 | sing | 0.97Å | 1.00Å | |
| N10 | H61 | sing | 0.97Å | 1.00Å | |
| N10 | H62 | sing | 0.97Å | 1.00Å | |
| N11 | C39 | sing | 1.47Å | 1.46Å | |
| N11 | H63 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | H64 | sing | 1.09Å | 1.10Å | |
| C40 | O9 | doub | 1.21Å | 1.25Å | |
| C40 | O10 | sing | 1.34Å | 1.25Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C41 | H65 | sing | 1.09Å | 1.10Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.51Å | |
| C42 | H67 | sing | 1.09Å | 1.10Å | |
| C42 | H68 | sing | 1.09Å | 1.10Å | |
| C43 | N12 | sing | 1.46Å | 1.46Å | |
| C43 | H69 | sing | 1.09Å | 1.10Å | |
| C43 | H70 | sing | 1.09Å | 1.10Å | |
| N12 | C44 | sing | 1.37Å | 1.33Å | |
| N12 | H71 | sing | 0.97Å | 1.00Å | |
| C44 | N13 | sing | 1.33Å | 1.33Å | |
| C44 | N14 | doub | 1.33Å | 1.32Å | |
| N13 | H72 | sing | 0.97Å | 1.00Å | |
| N13 | H73 | sing | 0.97Å | 1.00Å | |
| N14 | H74 | sing | 0.97Å | 1.00Å | |
| N14 | H75 | sing | 0.97Å | 1.00Å | |
| O10 | H76 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C19 | N5 | sing | 1.35Å | 1.34Å | |
| C24 | N6 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.35Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| C14 | N4 | sing | 1.35Å | 1.33Å | |
| C29 | N7 | sing | 1.35Å | 1.33Å | |
| C34 | N11 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.9° | 120.1° |
| O1 | C1 | N1 | 121.9° | 119.9° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | N1 | 118.2° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | C7 | 110.5° | 108.7° |
| N1 | C3 | C4 | 112.5° | 109.9° |
| N1 | C3 | C5 | 102.8° | 107.2° |
| N1 | C3 | H4 | 110.7° | 109.9° |
| C3 | N1 | C1 | 123.8° | 125.7° |
| N1 | C7 | C6 | 102.0° | 104.8° |
| N1 | C7 | H9 | 111.3° | 110.4° |
| N1 | C7 | H10 | 111.3° | 110.4° |
| C7 | N1 | C1 | 125.6° | 125.6° |
| C4 | C3 | C5 | 111.0° | 109.9° |
| C4 | C3 | H4 | 109.9° | 109.9° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N2 | 117.1° | 120.0° |
| C5 | C3 | H4 | 109.8° | 110.0° |
| C3 | C5 | C6 | 103.2° | 103.0° |
| C3 | C5 | H5 | 111.0° | 110.7° |
| C3 | C5 | H6 | 111.1° | 110.7° |
| O2 | C4 | N2 | 122.1° | 120.0° |
| C6 | C5 | H5 | 111.1° | 110.7° |
| C6 | C5 | H6 | 111.0° | 110.7° |
| C5 | C6 | C7 | 101.7° | 101.5° |
| C5 | C6 | H7 | 111.4° | 111.0° |
| C5 | C6 | H8 | 111.4° | 111.0° |
| H5 | C5 | H6 | 109.5° | 110.8° |
| C7 | C6 | H7 | 111.4° | 111.2° |
| C7 | C6 | H8 | 111.4° | 111.0° |
| C6 | C7 | H9 | 111.3° | 110.5° |
| C6 | C7 | H10 | 111.3° | 110.3° |
| H7 | C6 | H8 | 109.4° | 110.9° |
| H9 | C7 | H10 | 109.5° | 110.4° |
| C8 | N2 | C12 | 110.4° | 108.7° |
| N2 | C8 | C9 | 109.5° | 109.9° |
| N2 | C8 | C10 | 103.0° | 107.3° |
| N2 | C8 | H11 | 112.0° | 109.9° |
| C8 | N2 | C4 | 123.2° | 125.7° |
| N2 | C12 | C11 | 101.3° | 104.7° |
| N2 | C12 | H16 | 111.5° | 110.4° |
| N2 | C12 | H17 | 111.5° | 110.4° |
| C12 | N2 | C4 | 126.3° | 125.6° |
| C9 | C8 | C10 | 110.0° | 109.9° |
| C9 | C8 | H11 | 111.0° | 109.9° |
| C8 | C9 | O3 | 120.7° | 120.0° |
| C8 | C9 | N3 | 117.6° | 120.0° |
| C10 | C8 | H11 | 111.0° | 110.0° |
| C8 | C10 | C11 | 104.6° | 102.9° |
| C8 | C10 | H12 | 110.7° | 110.7° |
| C8 | C10 | H13 | 110.7° | 110.7° |
| O3 | C9 | N3 | 121.7° | 120.0° |
| C11 | C10 | H12 | 110.7° | 110.7° |
| C11 | C10 | H13 | 110.7° | 110.8° |
| C10 | C11 | C12 | 102.5° | 101.5° |
| C10 | C11 | H14 | 111.2° | 111.0° |
| C10 | C11 | H15 | 111.2° | 110.9° |
| H12 | C10 | H13 | 109.4° | 110.8° |
| C12 | C11 | H14 | 111.2° | 111.2° |
| C12 | C11 | H15 | 111.2° | 110.9° |
| C11 | C12 | H16 | 111.5° | 110.5° |
| C11 | C12 | H17 | 111.5° | 110.3° |
| H14 | C11 | H15 | 109.5° | 110.9° |
| H16 | C12 | H17 | 109.4° | 110.5° |
| C13 | N3 | C17 | 111.0° | 108.7° |
| N3 | C13 | C14 | 110.2° | 109.9° |
| N3 | C13 | C15 | 102.8° | 107.2° |
| N3 | C13 | H18 | 111.0° | 109.9° |
| C13 | N3 | C9 | 117.6° | 125.6° |
| N3 | C17 | C16 | 101.9° | 104.7° |
| N3 | C17 | H23 | 111.3° | 110.3° |
| N3 | C17 | H24 | 111.3° | 110.4° |
| C17 | N3 | C9 | 131.3° | 125.7° |
| C14 | C13 | C15 | 112.4° | 109.9° |
| C14 | C13 | H18 | 110.0° | 109.9° |
| C13 | C14 | O4 | 121.2° | 120.0° |
| C13 | C14 | N4 | 115.7° | 120.0° |
| C15 | C13 | H18 | 110.1° | 110.0° |
| C13 | C15 | C16 | 103.2° | 103.0° |
| C13 | C15 | H19 | 111.0° | 110.7° |
| C13 | C15 | H20 | 111.0° | 110.7° |
| O4 | C14 | N4 | 123.0° | 120.0° |
| C16 | C15 | H19 | 111.0° | 110.8° |
| C16 | C15 | H20 | 111.0° | 110.8° |
| C15 | C16 | C17 | 102.6° | 101.5° |
| C15 | C16 | H21 | 111.1° | 111.0° |
| C15 | C16 | H22 | 111.2° | 111.0° |
| H19 | C15 | H20 | 109.5° | 110.7° |
| C17 | C16 | H21 | 111.2° | 111.2° |
| C17 | C16 | H22 | 111.2° | 110.9° |
| C16 | C17 | H23 | 111.3° | 110.5° |
| C16 | C17 | H24 | 111.3° | 110.4° |
| H21 | C16 | H22 | 109.5° | 110.9° |
| H23 | C17 | H24 | 109.5° | 110.4° |
| C18 | N4 | H25 | 118.8° | 120.0° |
| N4 | C18 | C19 | 109.3° | 109.5° |
| N4 | C18 | C20 | 110.2° | 109.4° |
| N4 | C18 | H26 | 110.0° | 109.4° |
| C18 | N4 | C14 | 122.3° | 120.0° |
| H25 | N4 | C14 | 118.9° | 120.0° |
| C19 | C18 | C20 | 109.5° | 109.5° |
| C19 | C18 | H26 | 109.0° | 109.5° |
| C18 | C19 | O5 | 120.0° | 120.0° |
| C18 | C19 | N5 | 117.0° | 120.0° |
| C20 | C18 | H26 | 108.8° | 109.5° |
| C18 | C20 | C21 | 110.7° | 109.4° |
| C18 | C20 | C22 | 110.2° | 109.5° |
| C18 | C20 | H27 | 108.2° | 109.5° |
| O5 | C19 | N5 | 123.0° | 120.0° |
| C21 | C20 | C22 | 110.2° | 109.5° |
| C21 | C20 | H27 | 108.8° | 109.5° |
| C20 | C21 | H28 | 109.5° | 109.5° |
| C20 | C21 | H29 | 109.5° | 109.5° |
| C20 | C21 | H30 | 109.4° | 109.5° |
| C22 | C20 | H27 | 108.5° | 109.5° |
| C20 | C22 | H31 | 109.5° | 109.5° |
| C20 | C22 | H32 | 109.5° | 109.5° |
| C20 | C22 | H33 | 109.4° | 109.4° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| H28 | C21 | H30 | 109.4° | 109.4° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H31 | C22 | H33 | 109.5° | 109.5° |
| H32 | C22 | H33 | 109.5° | 109.5° |
| C23 | N5 | C25 | 108.0° | 120.0° |
| N5 | C23 | C24 | 111.0° | 109.5° |
| N5 | C23 | H34 | 109.1° | 109.4° |
| N5 | C23 | H35 | 109.1° | 109.5° |
| C23 | N5 | C19 | 120.4° | 120.0° |
| N5 | C25 | C26 | 110.9° | 109.4° |
| N5 | C25 | C27 | 110.9° | 109.5° |
| N5 | C25 | H36 | 108.5° | 109.4° |
| C25 | N5 | C19 | 131.0° | 120.0° |
| C24 | C23 | H34 | 109.1° | 109.5° |
| C24 | C23 | H35 | 109.1° | 109.5° |
| C23 | C24 | O6 | 120.2° | 120.0° |
| C23 | C24 | N6 | 118.2° | 120.0° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| O6 | C24 | N6 | 121.6° | 120.0° |
| C26 | C25 | C27 | 110.9° | 109.5° |
| C26 | C25 | H36 | 107.8° | 109.5° |
| C25 | C26 | H37 | 109.5° | 109.4° |
| C25 | C26 | H38 | 109.5° | 109.5° |
| C25 | C26 | H39 | 109.5° | 109.5° |
| C27 | C25 | H36 | 107.8° | 109.5° |
| C25 | C27 | H40 | 109.5° | 109.5° |
| C25 | C27 | H41 | 109.4° | 109.5° |
| C25 | C27 | H42 | 109.5° | 109.5° |
| H37 | C26 | H38 | 109.5° | 109.4° |
| H37 | C26 | H39 | 109.4° | 109.5° |
| H38 | C26 | H39 | 109.5° | 109.5° |
| H40 | C27 | H41 | 109.5° | 109.5° |
| H40 | C27 | H42 | 109.4° | 109.5° |
| H41 | C27 | H42 | 109.4° | 109.5° |
| C28 | N6 | C32 | 110.7° | 108.7° |
| N6 | C28 | C29 | 112.2° | 109.9° |
| N6 | C28 | C30 | 103.0° | 107.3° |
| N6 | C28 | H43 | 111.0° | 109.9° |
| C28 | N6 | C24 | 122.5° | 125.7° |
| N6 | C32 | C31 | 101.4° | 104.7° |
| N6 | C32 | H48 | 111.4° | 110.3° |
| N6 | C32 | H49 | 111.5° | 110.4° |
| C32 | N6 | C24 | 126.8° | 125.6° |
| C29 | C28 | C30 | 110.2° | 109.9° |
| C29 | C28 | H43 | 110.2° | 109.9° |
| C28 | C29 | O7 | 120.5° | 120.0° |
| C28 | C29 | N7 | 116.5° | 120.0° |
| C30 | C28 | H43 | 110.1° | 110.0° |
| C28 | C30 | C31 | 104.5° | 102.9° |
| C28 | C30 | H44 | 110.7° | 110.7° |
| C28 | C30 | H45 | 110.7° | 110.7° |
| O7 | C29 | N7 | 122.9° | 120.0° |
| C31 | C30 | H44 | 110.7° | 110.7° |
| C31 | C30 | H45 | 110.7° | 110.7° |
| C30 | C31 | C32 | 102.6° | 101.5° |
| C30 | C31 | H46 | 111.2° | 111.0° |
| C30 | C31 | H47 | 111.1° | 111.0° |
| H44 | C30 | H45 | 109.4° | 110.8° |
| C32 | C31 | H46 | 111.1° | 111.2° |
| C32 | C31 | H47 | 111.2° | 110.9° |
| C31 | C32 | H48 | 111.5° | 110.5° |
| C31 | C32 | H49 | 111.5° | 110.4° |
| H46 | C31 | H47 | 109.5° | 110.9° |
| H48 | C32 | H49 | 109.5° | 110.4° |
| C33 | N7 | H50 | 119.4° | 120.0° |
| N7 | C33 | C34 | 108.0° | 109.5° |
| N7 | C33 | C35 | 110.7° | 109.5° |
| N7 | C33 | H51 | 110.2° | 109.5° |
| C33 | N7 | C29 | 121.1° | 120.0° |
| H50 | N7 | C29 | 119.5° | 120.0° |
| C34 | C33 | C35 | 109.4° | 109.5° |
| C34 | C33 | H51 | 109.2° | 109.5° |
| C33 | C34 | O8 | 120.6° | 120.0° |
| C33 | C34 | N11 | 116.6° | 120.0° |
| C35 | C33 | H51 | 109.2° | 109.5° |
| C33 | C35 | C36 | 114.6° | 109.5° |
| C33 | C35 | H52 | 108.1° | 109.5° |
| C33 | C35 | H53 | 108.2° | 109.4° |
| O8 | C34 | N11 | 122.8° | 120.0° |
| C36 | C35 | H52 | 108.2° | 109.4° |
| C36 | C35 | H53 | 108.1° | 109.5° |
| C35 | C36 | C37 | 111.3° | 109.5° |
| C35 | C36 | H54 | 109.0° | 109.4° |
| C35 | C36 | H55 | 109.0° | 109.5° |
| H52 | C35 | H53 | 109.5° | 109.5° |
| C37 | C36 | H54 | 109.0° | 109.5° |
| C37 | C36 | H55 | 109.0° | 109.5° |
| C36 | C37 | N8 | 113.4° | 109.5° |
| C36 | C37 | H56 | 108.5° | 109.4° |
| C36 | C37 | H57 | 108.5° | 109.5° |
| H54 | C36 | H55 | 109.5° | 109.4° |
| N8 | C37 | H56 | 108.5° | 109.5° |
| N8 | C37 | H57 | 108.5° | 109.5° |
| C37 | N8 | C38 | 124.8° | 120.0° |
| C37 | N8 | H58 | 117.6° | 120.0° |
| H56 | C37 | H57 | 109.5° | 109.4° |
| C38 | N8 | H58 | 117.6° | 119.9° |
| N8 | C38 | N9 | 120.8° | 120.0° |
| N8 | C38 | N10 | 119.8° | 120.0° |
| N9 | C38 | N10 | 119.4° | 120.0° |
| C38 | N9 | H59 | 120.0° | 120.0° |
| C38 | N9 | H60 | 120.0° | 119.9° |
| C38 | N10 | H61 | 120.0° | 120.0° |
| C38 | N10 | H62 | 120.0° | 120.0° |
| H59 | N9 | H60 | 120.0° | 120.1° |
| H61 | N10 | H62 | 120.0° | 120.0° |
| C39 | N11 | H63 | 119.2° | 120.0° |
| N11 | C39 | C40 | 109.8° | 109.5° |
| N11 | C39 | C41 | 110.1° | 109.4° |
| N11 | C39 | H64 | 109.4° | 109.5° |
| C39 | N11 | C34 | 121.6° | 120.0° |
| H63 | N11 | C34 | 119.2° | 120.0° |
| C40 | C39 | C41 | 110.5° | 109.5° |
| C40 | C39 | H64 | 108.5° | 109.5° |
| C39 | C40 | O9 | 118.4° | 120.0° |
| C39 | C40 | O10 | 117.9° | 120.0° |
| C41 | C39 | H64 | 108.5° | 109.5° |
| C39 | C41 | C42 | 114.3° | 109.5° |
| C39 | C41 | H65 | 108.3° | 109.5° |
| C39 | C41 | H66 | 108.3° | 109.4° |
| O9 | C40 | O10 | 123.6° | 119.9° |
| C40 | O10 | H76 | 109.5° | 117.0° |
| C42 | C41 | H65 | 108.3° | 109.5° |
| C42 | C41 | H66 | 108.3° | 109.5° |
| C41 | C42 | C43 | 111.1° | 109.5° |
| C41 | C42 | H67 | 109.1° | 109.4° |
| C41 | C42 | H68 | 109.1° | 109.4° |
| H65 | C41 | H66 | 109.5° | 109.4° |
| C43 | C42 | H67 | 109.0° | 109.5° |
| C43 | C42 | H68 | 109.1° | 109.5° |
| C42 | C43 | N12 | 111.1° | 109.5° |
| C42 | C43 | H69 | 109.1° | 109.5° |
| C42 | C43 | H70 | 109.1° | 109.5° |
| H67 | C42 | H68 | 109.5° | 109.5° |
| N12 | C43 | H69 | 109.1° | 109.5° |
| N12 | C43 | H70 | 109.0° | 109.5° |
| C43 | N12 | C44 | 124.8° | 120.1° |
| C43 | N12 | H71 | 117.6° | 120.0° |
| H69 | C43 | H70 | 109.5° | 109.4° |
| C44 | N12 | H71 | 117.6° | 120.0° |
| N12 | C44 | N13 | 120.9° | 120.0° |
| N12 | C44 | N14 | 119.5° | 120.0° |
| N13 | C44 | N14 | 119.6° | 120.0° |
| C44 | N13 | H72 | 120.0° | 120.0° |
| C44 | N13 | H73 | 120.0° | 120.0° |
| C44 | N14 | H74 | 120.0° | 120.0° |
| C44 | N14 | H75 | 120.0° | 120.0° |
| H72 | N13 | H73 | 120.0° | 120.0° |
| H74 | N14 | H75 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.5° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 0.5° | 0.1° |
| O1 | C1 | N1 | C7 | 177.1° | 179.7° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 179.9° | 179.7° |
| C2 | C1 | N1 | C7 | 2.4° | 0.5° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H1 | C2 | C1 | N1 | 179.5° | 179.8° |
| H2 | C2 | C1 | N1 | 60.5° | 59.8° |
| H3 | C2 | C1 | N1 | 59.5° | 60.2° |
| C3 | N1 | C7 | C1 | 177.9° | 179.8° |
| N1 | C3 | C4 | C5 | 114.5° | 117.8° |
| N1 | C3 | C4 | H4 | 123.8° | 121.0° |
| N1 | C3 | C5 | H4 | 117.8° | 119.5° |
| N1 | C3 | C4 | O2 | 61.5° | 18.5° |
| N1 | C3 | C5 | C6 | 29.6° | 22.2° |
| N1 | C3 | C5 | H5 | 89.4° | 140.6° |
| N1 | C3 | C5 | H6 | 148.6° | 96.2° |
| C3 | N1 | C7 | C6 | 22.6° | 24.4° |
| C3 | N1 | C7 | H9 | 141.4° | 94.6° |
| C3 | N1 | C7 | H10 | 96.2° | 143.2° |
| N1 | C3 | C4 | N2 | 117.0° | 161.5° |
| C7 | N1 | C3 | C4 | 123.5° | 120.7° |
| C7 | N1 | C3 | C5 | 4.1° | 1.3° |
| C7 | N1 | C3 | H4 | 113.1° | 118.3° |
| N1 | C7 | C6 | C5 | 40.5° | 37.3° |
| N1 | C7 | C6 | H9 | 118.8° | 118.9° |
| N1 | C7 | C6 | H10 | 118.8° | 118.8° |
| N1 | C7 | C6 | H7 | 159.2° | 80.8° |
| N1 | C7 | C6 | H8 | 78.3° | 155.3° |
| N1 | C7 | H9 | H10 | 123.5° | 122.2° |
| C4 | C3 | C5 | H4 | 121.7° | 121.1° |
| C3 | C4 | O2 | N2 | 178.4° | 180.0° |
| C4 | C3 | C5 | C6 | 150.1° | 97.2° |
| C4 | C3 | C5 | H5 | 31.1° | 21.1° |
| C4 | C3 | C5 | H6 | 90.9° | 144.4° |
| C3 | C4 | N2 | C8 | 179.8° | 180.0° |
| C3 | C4 | N2 | C12 | 3.8° | 0.4° |
| C4 | C3 | N1 | C1 | 58.6° | 59.5° |
| C5 | C3 | C4 | O2 | 53.1° | 99.3° |
| C3 | C5 | C6 | H5 | 119.0° | 118.3° |
| C3 | C5 | C6 | H6 | 119.0° | 118.4° |
| C3 | C5 | H5 | H6 | 122.9° | 123.2° |
| C3 | C5 | C6 | C7 | 43.8° | 35.7° |
| C3 | C5 | C6 | H7 | 162.5° | 82.5° |
| C3 | C5 | C6 | H8 | 75.0° | 153.6° |
| C5 | C3 | N1 | C1 | 178.0° | 178.9° |
| C5 | C3 | C4 | N2 | 128.5° | 80.7° |
| H4 | C3 | C4 | O2 | 174.8° | 139.6° |
| H4 | C3 | C5 | C6 | 88.2° | 141.7° |
| H4 | C3 | C5 | H5 | 152.8° | 99.9° |
| H4 | C3 | C5 | H6 | 30.8° | 23.3° |
| H4 | C3 | N1 | C1 | 64.8° | 61.5° |
| H4 | C3 | C4 | N2 | 6.8° | 40.4° |
| O2 | C4 | N2 | C8 | 1.7° | 0.0° |
| O2 | C4 | N2 | C12 | 174.6° | 179.6° |
| C6 | C5 | H5 | H6 | 122.9° | 123.3° |
| C5 | C6 | C7 | H7 | 118.8° | 118.1° |
| C5 | C6 | C7 | H8 | 118.8° | 118.0° |
| C5 | C6 | H7 | H8 | 123.6° | 123.9° |
| C5 | C6 | C7 | H9 | 159.3° | 81.6° |
| C5 | C6 | C7 | H10 | 78.3° | 156.0° |
| H5 | C5 | C6 | C7 | 75.2° | 154.0° |
| H5 | C5 | C6 | H7 | 43.6° | 35.8° |
| H5 | C5 | C6 | H8 | 166.1° | 88.0° |
| H6 | C5 | C6 | C7 | 162.8° | 82.7° |
| H6 | C5 | C6 | H7 | 78.4° | 159.1° |
| H6 | C5 | C6 | H8 | 44.0° | 35.2° |
| C7 | C6 | H7 | H8 | 123.6° | 124.0° |
| C6 | C7 | H9 | H10 | 123.5° | 122.3° |
| C6 | C7 | N1 | C1 | 155.3° | 155.8° |
| H7 | C6 | C7 | H9 | 82.0° | 160.3° |
| H7 | C6 | C7 | H10 | 40.4° | 38.0° |
| H8 | C6 | C7 | H9 | 40.5° | 36.4° |
| H8 | C6 | C7 | H10 | 162.9° | 86.0° |
| H9 | C7 | N1 | C1 | 36.5° | 85.2° |
| H10 | C7 | N1 | C1 | 86.0° | 37.0° |
| C8 | N2 | C12 | C4 | 176.7° | 179.7° |
| N2 | C8 | C9 | C10 | 112.6° | 117.8° |
| N2 | C8 | C9 | H11 | 124.2° | 121.0° |
| N2 | C8 | C10 | H11 | 120.0° | 119.5° |
| N2 | C8 | C9 | O3 | 16.8° | 0.0° |
| N2 | C8 | C10 | C11 | 17.2° | 22.2° |
| N2 | C8 | C10 | H12 | 102.1° | 140.5° |
| N2 | C8 | C10 | H13 | 136.4° | 96.2° |
| C8 | N2 | C12 | C11 | 32.7° | 24.5° |
| C8 | N2 | C12 | H16 | 151.4° | 94.4° |
| C8 | N2 | C12 | H17 | 86.0° | 143.2° |
| N2 | C8 | C9 | N3 | 161.9° | 180.0° |
| C12 | N2 | C8 | C9 | 107.4° | 120.7° |
| C12 | N2 | C8 | C10 | 9.6° | 1.4° |
| C12 | N2 | C8 | H11 | 129.0° | 118.3° |
| N2 | C12 | C11 | C10 | 41.9° | 37.3° |
| N2 | C12 | C11 | H16 | 118.7° | 118.9° |
| N2 | C12 | C11 | H17 | 118.7° | 118.7° |
| N2 | C12 | C11 | H14 | 160.8° | 80.8° |
| N2 | C12 | C11 | H15 | 76.9° | 155.3° |
| N2 | C12 | H16 | H17 | 123.8° | 122.4° |
| C9 | C8 | C10 | H11 | 123.3° | 121.1° |
| C8 | C9 | O3 | N3 | 178.6° | 180.0° |
| C9 | C8 | C10 | C11 | 133.8° | 97.2° |
| C9 | C8 | C10 | H12 | 14.6° | 21.1° |
| C9 | C8 | C10 | H13 | 106.9° | 144.4° |
| C8 | C9 | N3 | C13 | 179.6° | 180.0° |
| C8 | C9 | N3 | C17 | 2.8° | 0.3° |
| C9 | C8 | N2 | C4 | 75.7° | 59.6° |
| C10 | C8 | C9 | O3 | 95.8° | 117.8° |
| C8 | C10 | C11 | H12 | 119.3° | 118.3° |
| C8 | C10 | C11 | H13 | 119.2° | 118.3° |
| C8 | C10 | H12 | H13 | 122.3° | 123.2° |
| C8 | C10 | C11 | C12 | 37.2° | 35.7° |
| C8 | C10 | C11 | H14 | 156.0° | 82.6° |
| C8 | C10 | C11 | H15 | 81.7° | 153.6° |
| C10 | C8 | N2 | C4 | 167.2° | 179.0° |
| C10 | C8 | C9 | N3 | 85.6° | 62.2° |
| H11 | C8 | C9 | O3 | 140.9° | 121.0° |
| H11 | C8 | C10 | C11 | 102.9° | 141.7° |
| H11 | C8 | C10 | H12 | 137.9° | 99.9° |
| H11 | C8 | C10 | H13 | 16.4° | 23.3° |
| H11 | C8 | N2 | C4 | 47.9° | 61.4° |
| H11 | C8 | C9 | N3 | 37.7° | 59.0° |
| O3 | C9 | N3 | C13 | 1.8° | 0.0° |
| O3 | C9 | N3 | C17 | 175.8° | 179.7° |
| C11 | C10 | H12 | H13 | 122.2° | 123.3° |
| C10 | C11 | C12 | H14 | 118.9° | 118.1° |
| C10 | C11 | C12 | H15 | 118.9° | 117.9° |
| C10 | C11 | H14 | H15 | 123.2° | 123.8° |
| C10 | C11 | C12 | H16 | 160.6° | 81.5° |
| C10 | C11 | C12 | H17 | 76.7° | 156.1° |
| H12 | C10 | C11 | C12 | 82.1° | 154.0° |
| H12 | C10 | C11 | H14 | 36.8° | 35.8° |
| H12 | C10 | C11 | H15 | 159.0° | 88.1° |
| H13 | C10 | C11 | C12 | 156.4° | 82.7° |
| H13 | C10 | C11 | H14 | 84.7° | 159.1° |
| H13 | C10 | C11 | H15 | 37.5° | 35.3° |
| C12 | C11 | H14 | H15 | 123.2° | 123.9° |
| C11 | C12 | H16 | H17 | 123.8° | 122.3° |
| C11 | C12 | N2 | C4 | 144.0° | 155.8° |
| H14 | C11 | C12 | H16 | 80.5° | 160.4° |
| H14 | C11 | C12 | H17 | 42.1° | 38.0° |
| H15 | C11 | C12 | H16 | 41.7° | 36.4° |
| H15 | C11 | C12 | H17 | 164.4° | 86.0° |
| H16 | C12 | N2 | C4 | 25.3° | 85.3° |
| H17 | C12 | N2 | C4 | 97.3° | 37.2° |
| C13 | N3 | C17 | C9 | 177.7° | 179.7° |
| N3 | C13 | C14 | C15 | 114.1° | 117.8° |
| N3 | C13 | C14 | H18 | 122.8° | 121.1° |
| N3 | C13 | C15 | H18 | 118.4° | 119.5° |
| N3 | C13 | C14 | O4 | 33.1° | 0.0° |
| N3 | C13 | C15 | C16 | 29.0° | 22.2° |
| N3 | C13 | C15 | H19 | 148.0° | 140.6° |
| N3 | C13 | C15 | H20 | 89.9° | 96.2° |
| C13 | N3 | C17 | C16 | 21.1° | 24.4° |
| C13 | N3 | C17 | H23 | 97.7° | 94.5° |
| C13 | N3 | C17 | H24 | 139.9° | 143.2° |
| N3 | C13 | C14 | N4 | 143.3° | 180.0° |
| C17 | N3 | C13 | C14 | 115.4° | 120.7° |
| C17 | N3 | C13 | C15 | 4.7° | 1.3° |
| C17 | N3 | C13 | H18 | 122.4° | 118.3° |
| N3 | C17 | C16 | C15 | 38.8° | 37.3° |
| N3 | C17 | C16 | H23 | 118.8° | 118.8° |
| N3 | C17 | C16 | H24 | 118.8° | 118.8° |
| N3 | C17 | C16 | H21 | 80.1° | 80.8° |
| N3 | C17 | C16 | H22 | 157.6° | 155.3° |
| N3 | C17 | H23 | H24 | 123.5° | 122.3° |
| C14 | C13 | C15 | H18 | 123.1° | 121.1° |
| C13 | C14 | O4 | N4 | 176.2° | 180.0° |
| C14 | C13 | C15 | C16 | 89.5° | 97.2° |
| C14 | C13 | C15 | H19 | 29.5° | 21.2° |
| C14 | C13 | C15 | H20 | 151.5° | 144.4° |
| C13 | C14 | N4 | C18 | 179.9° | 180.0° |
| C13 | C14 | N4 | H25 | 0.1° | 0.0° |
| C14 | C13 | N3 | C9 | 66.6° | 59.6° |
| C15 | C13 | C14 | O4 | 81.0° | 117.8° |
| C13 | C15 | C16 | H19 | 119.0° | 118.3° |
| C13 | C15 | C16 | H20 | 119.0° | 118.4° |
| C13 | C15 | H19 | H20 | 122.9° | 123.2° |
| C13 | C15 | C16 | C17 | 42.5° | 35.6° |
| C13 | C15 | C16 | H21 | 76.4° | 82.6° |
| C13 | C15 | C16 | H22 | 161.4° | 153.6° |
| C15 | C13 | N3 | C9 | 173.3° | 179.0° |
| C15 | C13 | C14 | N4 | 102.6° | 62.2° |
| H18 | C13 | C14 | O4 | 155.9° | 121.0° |
| H18 | C13 | C15 | C16 | 147.4° | 141.7° |
| H18 | C13 | C15 | H19 | 93.6° | 99.9° |
| H18 | C13 | C15 | H20 | 28.4° | 23.3° |
| H18 | C13 | N3 | C9 | 55.6° | 61.4° |
| H18 | C13 | C14 | N4 | 20.5° | 59.0° |
| O4 | C14 | N4 | C18 | 3.7° | 0.0° |
| O4 | C14 | N4 | H25 | 176.3° | 180.0° |
| C16 | C15 | H19 | H20 | 122.9° | 123.3° |
| C15 | C16 | C17 | H21 | 118.9° | 118.1° |
| C15 | C16 | C17 | H22 | 118.9° | 118.0° |
| C15 | C16 | H21 | H22 | 123.2° | 123.9° |
| C15 | C16 | C17 | H23 | 80.0° | 81.5° |
| C15 | C16 | C17 | H24 | 157.5° | 156.1° |
| H19 | C15 | C16 | C17 | 161.5° | 154.0° |
| H19 | C15 | C16 | H21 | 42.6° | 35.7° |
| H19 | C15 | C16 | H22 | 79.6° | 88.1° |
| H20 | C15 | C16 | C17 | 76.5° | 82.7° |
| H20 | C15 | C16 | H21 | 164.6° | 159.0° |
| H20 | C15 | C16 | H22 | 42.4° | 35.2° |
| C17 | C16 | H21 | H22 | 123.2° | 123.9° |
| C16 | C17 | H23 | H24 | 123.5° | 122.4° |
| C16 | C17 | N3 | C9 | 161.2° | 155.8° |
| H21 | C16 | C17 | H23 | 161.1° | 160.4° |
| H21 | C16 | C17 | H24 | 38.7° | 37.9° |
| H22 | C16 | C17 | H23 | 38.9° | 36.5° |
| H22 | C16 | C17 | H24 | 83.6° | 85.9° |
| H23 | C17 | N3 | C9 | 80.1° | 85.3° |
| H24 | C17 | N3 | C9 | 42.4° | 37.0° |
| C18 | N4 | H25 | C14 | 180.0° | 180.0° |
| N4 | C18 | C19 | C20 | 120.8° | 119.9° |
| N4 | C18 | C19 | H26 | 120.4° | 120.0° |
| N4 | C18 | C20 | H26 | 120.7° | 119.9° |
| N4 | C18 | C19 | O5 | 42.8° | 131.2° |
| N4 | C18 | C20 | C21 | 175.3° | 173.9° |
| N4 | C18 | C20 | C22 | 53.1° | 53.9° |
| N4 | C18 | C20 | H27 | 65.5° | 66.1° |
| N4 | C18 | C19 | N5 | 135.5° | 48.9° |
| H25 | N4 | C18 | C19 | 99.3° | 25.0° |
| H25 | N4 | C18 | C20 | 21.0° | 95.0° |
| H25 | N4 | C18 | H26 | 141.0° | 145.0° |
| C19 | C18 | C20 | H26 | 119.0° | 120.1° |
| C18 | C19 | O5 | N5 | 178.2° | 179.9° |
| C19 | C18 | C20 | C21 | 64.4° | 66.2° |
| C19 | C18 | C20 | C22 | 173.4° | 173.8° |
| C19 | C18 | C20 | H27 | 54.8° | 53.8° |
| C18 | C19 | N5 | C23 | 179.0° | 174.5° |
| C18 | C19 | N5 | C25 | 10.3° | 5.4° |
| C19 | C18 | N4 | C14 | 80.7° | 155.0° |
| C20 | C18 | C19 | O5 | 78.0° | 11.2° |
| C18 | C20 | C21 | C22 | 122.3° | 120.0° |
| C18 | C20 | C21 | H27 | 118.8° | 120.0° |
| C18 | C20 | C22 | H27 | 118.4° | 120.0° |
| C18 | C20 | C21 | H28 | 180.0° | 53.8° |
| C18 | C20 | C21 | H29 | 60.0° | 173.8° |
| C18 | C20 | C21 | H30 | 60.0° | 66.1° |
| C18 | C20 | C22 | H31 | 180.0° | 60.0° |
| C18 | C20 | C22 | H32 | 60.0° | 180.0° |
| C18 | C20 | C22 | H33 | 60.0° | 60.0° |
| C20 | C18 | C19 | N5 | 103.7° | 168.8° |
| C20 | C18 | N4 | C14 | 158.9° | 85.0° |
| H26 | C18 | C19 | O5 | 163.2° | 108.9° |
| H26 | C18 | C20 | C21 | 54.6° | 53.9° |
| H26 | C18 | C20 | C22 | 67.6° | 66.0° |
| H26 | C18 | C20 | H27 | 173.8° | 173.9° |
| H26 | C18 | C19 | N5 | 15.1° | 71.1° |
| H26 | C18 | N4 | C14 | 39.0° | 35.0° |
| O5 | C19 | N5 | C23 | 2.7° | 5.5° |
| O5 | C19 | N5 | C25 | 168.0° | 174.6° |
| C21 | C20 | C22 | H27 | 119.1° | 120.0° |
| C20 | C21 | H28 | H29 | 120.0° | 120.0° |
| C20 | C21 | H28 | H30 | 120.0° | 119.9° |
| C20 | C21 | H29 | H30 | 120.0° | 120.0° |
| C21 | C20 | C22 | H31 | 57.4° | 180.0° |
| C21 | C20 | C22 | H32 | 62.6° | 60.0° |
| C21 | C20 | C22 | H33 | 177.5° | 60.0° |
| C22 | C20 | C21 | H28 | 57.7° | 66.2° |
| C22 | C20 | C21 | H29 | 177.7° | 53.8° |
| C22 | C20 | C21 | H30 | 62.3° | 173.9° |
| C20 | C22 | H31 | H32 | 120.0° | 120.0° |
| C20 | C22 | H31 | H33 | 120.0° | 120.0° |
| C20 | C22 | H32 | H33 | 120.0° | 120.0° |
| H27 | C20 | C21 | H28 | 61.2° | 173.8° |
| H27 | C20 | C21 | H29 | 58.8° | 66.2° |
| H27 | C20 | C21 | H30 | 178.8° | 53.9° |
| H27 | C20 | C22 | H31 | 61.6° | 60.0° |
| H27 | C20 | C22 | H32 | 178.4° | 60.0° |
| H27 | C20 | C22 | H33 | 58.4° | 180.0° |
| H28 | C21 | H29 | H30 | 120.0° | 120.0° |
| H31 | C22 | H32 | H33 | 120.0° | 120.0° |
| C23 | N5 | C25 | C19 | 171.6° | 179.9° |
| N5 | C23 | C24 | H34 | 120.2° | 120.0° |
| N5 | C23 | C24 | H35 | 120.2° | 120.0° |
| N5 | C23 | H34 | H35 | 119.3° | 120.0° |
| N5 | C23 | C24 | O6 | 24.6° | 0.0° |
| C23 | N5 | C25 | C26 | 65.1° | 65.8° |
| C23 | N5 | C25 | C27 | 58.5° | 54.2° |
| C23 | N5 | C25 | H36 | 176.7° | 174.2° |
| N5 | C23 | C24 | N6 | 156.2° | 179.9° |
| C25 | N5 | C23 | C24 | 124.0° | 90.0° |
| C25 | N5 | C23 | H34 | 115.8° | 30.0° |
| C25 | N5 | C23 | H35 | 3.8° | 150.0° |
| N5 | C25 | C26 | C27 | 123.6° | 120.0° |
| N5 | C25 | C26 | H36 | 118.6° | 120.0° |
| N5 | C25 | C27 | H36 | 118.7° | 120.0° |
| N5 | C25 | C26 | H37 | 180.0° | 65.5° |
| N5 | C25 | C26 | H38 | 60.0° | 174.6° |
| N5 | C25 | C26 | H39 | 60.0° | 54.5° |
| N5 | C25 | C27 | H40 | 180.0° | 60.0° |
| N5 | C25 | C27 | H41 | 60.0° | 180.0° |
| N5 | C25 | C27 | H42 | 60.0° | 60.0° |
| C24 | C23 | H34 | H35 | 119.3° | 120.0° |
| C23 | C24 | O6 | N6 | 179.2° | 179.9° |
| C23 | C24 | N6 | C28 | 179.8° | 180.0° |
| C23 | C24 | N6 | C32 | 0.6° | 0.2° |
| C24 | C23 | N5 | C19 | 63.3° | 90.0° |
| H34 | C23 | C24 | O6 | 144.8° | 119.9° |
| H34 | C23 | N5 | C19 | 56.9° | 150.1° |
| H34 | C23 | C24 | N6 | 35.9° | 60.0° |
| H35 | C23 | C24 | O6 | 95.6° | 120.1° |
| H35 | C23 | N5 | C19 | 176.4° | 30.1° |
| H35 | C23 | C24 | N6 | 83.6° | 60.0° |
| O6 | C24 | N6 | C28 | 1.0° | 0.1° |
| O6 | C24 | N6 | C32 | 178.6° | 179.7° |
| C26 | C25 | C27 | H36 | 117.7° | 120.0° |
| C25 | C26 | H37 | H38 | 120.0° | 119.9° |
| C25 | C26 | H37 | H39 | 120.0° | 120.0° |
| C25 | C26 | H38 | H39 | 120.0° | 120.1° |
| C26 | C25 | C27 | H40 | 56.4° | 180.0° |
| C26 | C25 | C27 | H41 | 63.6° | 60.0° |
| C26 | C25 | C27 | H42 | 176.4° | 60.0° |
| C26 | C25 | N5 | C19 | 123.2° | 114.3° |
| C27 | C25 | C26 | H37 | 56.4° | 54.5° |
| C27 | C25 | C26 | H38 | 176.4° | 65.4° |
| C27 | C25 | C26 | H39 | 63.6° | 174.5° |
| C25 | C27 | H40 | H41 | 120.0° | 120.0° |
| C25 | C27 | H40 | H42 | 120.0° | 120.0° |
| C25 | C27 | H41 | H42 | 120.0° | 120.0° |
| C27 | C25 | N5 | C19 | 113.1° | 125.7° |
| H36 | C25 | C26 | H37 | 61.4° | 174.6° |
| H36 | C25 | C26 | H38 | 58.6° | 54.7° |
| H36 | C25 | C26 | H39 | 178.6° | 65.5° |
| H36 | C25 | C27 | H40 | 61.3° | 60.0° |
| H36 | C25 | C27 | H41 | 178.6° | 60.0° |
| H36 | C25 | C27 | H42 | 58.7° | 180.0° |
| H36 | C25 | N5 | C19 | 5.1° | 5.7° |
| H37 | C26 | H38 | H39 | 120.0° | 120.0° |
| H40 | C27 | H41 | H42 | 120.0° | 120.0° |
| C28 | N6 | C32 | C24 | 179.7° | 179.8° |
| N6 | C28 | C29 | C30 | 114.2° | 117.8° |
| N6 | C28 | C29 | H43 | 124.2° | 121.0° |
| N6 | C28 | C30 | H43 | 118.4° | 119.5° |
| N6 | C28 | C29 | O7 | 30.9° | 0.0° |
| N6 | C28 | C30 | C31 | 19.2° | 22.2° |
| N6 | C28 | C30 | H44 | 100.0° | 140.6° |
| N6 | C28 | C30 | H45 | 138.4° | 96.2° |
| C28 | N6 | C32 | C31 | 30.6° | 24.4° |
| C28 | N6 | C32 | H48 | 149.3° | 94.5° |
| C28 | N6 | C32 | H49 | 88.1° | 143.2° |
| N6 | C28 | C29 | N7 | 148.3° | 180.0° |
| C32 | N6 | C28 | C29 | 111.3° | 120.7° |
| C32 | N6 | C28 | C30 | 7.1° | 1.3° |
| C32 | N6 | C28 | H43 | 124.9° | 118.3° |
| N6 | C32 | C31 | C30 | 41.3° | 37.3° |
| N6 | C32 | C31 | H48 | 118.7° | 118.8° |
| N6 | C32 | C31 | H49 | 118.7° | 118.8° |
| N6 | C32 | C31 | H46 | 160.2° | 80.8° |
| N6 | C32 | C31 | H47 | 77.5° | 155.2° |
| N6 | C32 | H48 | H49 | 123.8° | 122.3° |
| C29 | C28 | C30 | H43 | 121.7° | 121.1° |
| C28 | C29 | O7 | N7 | 179.2° | 179.9° |
| C29 | C28 | C30 | C31 | 139.1° | 97.2° |
| C29 | C28 | C30 | H44 | 19.9° | 21.2° |
| C29 | C28 | C30 | H45 | 101.7° | 144.4° |
| C28 | C29 | N7 | C33 | 178.0° | 180.0° |
| C28 | C29 | N7 | H50 | 2.1° | 0.0° |
| C29 | C28 | N6 | C24 | 68.3° | 59.5° |
| C30 | C28 | C29 | O7 | 83.2° | 117.9° |
| C28 | C30 | C31 | H44 | 119.2° | 118.3° |
| C28 | C30 | C31 | H45 | 119.2° | 118.4° |
| C28 | C30 | H44 | H45 | 122.3° | 123.2° |
| C28 | C30 | C31 | C32 | 38.1° | 35.7° |
| C28 | C30 | C31 | H46 | 157.0° | 82.6° |
| C28 | C30 | C31 | H47 | 80.8° | 153.6° |
| C30 | C28 | N6 | C24 | 173.2° | 178.9° |
| C30 | C28 | C29 | N7 | 97.5° | 62.2° |
| H43 | C28 | C29 | O7 | 155.1° | 121.0° |
| H43 | C28 | C30 | C31 | 99.2° | 141.7° |
| H43 | C28 | C30 | H44 | 141.6° | 99.9° |
| H43 | C28 | C30 | H45 | 20.0° | 23.3° |
| H43 | C28 | N6 | C24 | 55.4° | 61.5° |
| H43 | C28 | C29 | N7 | 24.1° | 59.0° |
| O7 | C29 | N7 | C33 | 2.8° | 0.1° |
| O7 | C29 | N7 | H50 | 177.2° | 180.0° |
| C31 | C30 | H44 | H45 | 122.3° | 123.3° |
| C30 | C31 | C32 | H46 | 118.9° | 118.1° |
| C30 | C31 | C32 | H47 | 118.9° | 118.0° |
| C30 | C31 | H46 | H47 | 123.2° | 123.9° |
| C30 | C31 | C32 | H48 | 160.0° | 81.5° |
| C30 | C31 | C32 | H49 | 77.4° | 156.1° |
| H44 | C30 | C31 | C32 | 81.1° | 154.0° |
| H44 | C30 | C31 | H46 | 37.7° | 35.8° |
| H44 | C30 | C31 | H47 | 160.0° | 88.1° |
| H45 | C30 | C31 | C32 | 157.3° | 82.7° |
| H45 | C30 | C31 | H46 | 83.8° | 159.1° |
| H45 | C30 | C31 | H47 | 38.4° | 35.2° |
| C32 | C31 | H46 | H47 | 123.2° | 123.9° |
| C31 | C32 | H48 | H49 | 123.8° | 122.4° |
| C31 | C32 | N6 | C24 | 149.7° | 155.8° |
| H46 | C31 | C32 | H48 | 81.1° | 160.4° |
| H46 | C31 | C32 | H49 | 41.5° | 38.0° |
| H47 | C31 | C32 | H48 | 41.1° | 36.4° |
| H47 | C31 | C32 | H49 | 163.8° | 85.9° |
| H48 | C32 | N6 | C24 | 31.0° | 85.3° |
| H49 | C32 | N6 | C24 | 91.6° | 37.0° |
| C33 | N7 | H50 | C29 | 180.0° | 180.0° |
| N7 | C33 | C34 | C35 | 120.6° | 120.0° |
| N7 | C33 | C34 | H51 | 119.9° | 120.0° |
| N7 | C33 | C35 | H51 | 121.6° | 120.0° |
| N7 | C33 | C34 | O8 | 13.1° | 0.0° |
| N7 | C33 | C35 | C36 | 77.9° | 65.0° |
| N7 | C33 | C35 | H52 | 42.9° | 55.0° |
| N7 | C33 | C35 | H53 | 161.4° | 175.0° |
| N7 | C33 | C34 | N11 | 167.5° | 180.0° |
| H50 | N7 | C33 | C34 | 106.8° | 25.0° |
| H50 | N7 | C33 | C35 | 13.0° | 95.0° |
| H50 | N7 | C33 | H51 | 134.0° | 145.0° |
| C34 | C33 | C35 | H51 | 119.6° | 120.0° |
| C33 | C34 | O8 | N11 | 179.3° | 180.0° |
| C34 | C33 | C35 | C36 | 163.2° | 175.0° |
| C34 | C33 | C35 | H52 | 76.0° | 65.0° |
| C34 | C33 | C35 | H53 | 42.5° | 55.0° |
| C33 | C34 | N11 | C39 | 179.9° | 180.0° |
| C33 | C34 | N11 | H63 | 0.1° | 0.0° |
| C34 | C33 | N7 | C29 | 73.3° | 155.0° |
| C35 | C33 | C34 | O8 | 107.4° | 120.0° |
| C33 | C35 | C36 | H52 | 120.7° | 120.0° |
| C33 | C35 | C36 | H53 | 120.8° | 120.0° |
| C33 | C35 | H52 | H53 | 117.7° | 120.0° |
| C33 | C35 | C36 | C37 | 62.4° | 180.0° |
| C33 | C35 | C36 | H54 | 57.9° | 60.0° |
| C33 | C35 | C36 | H55 | 177.3° | 60.0° |
| C35 | C33 | N7 | C29 | 166.9° | 85.0° |
| C35 | C33 | C34 | N11 | 71.9° | 60.0° |
| H51 | C33 | C34 | O8 | 133.0° | 120.0° |
| H51 | C33 | C35 | C36 | 43.7° | 55.0° |
| H51 | C33 | C35 | H52 | 164.4° | 175.0° |
| H51 | C33 | C35 | H53 | 77.1° | 65.0° |
| H51 | C33 | N7 | C29 | 46.0° | 35.0° |
| H51 | C33 | C34 | N11 | 47.7° | 60.0° |
| O8 | C34 | N11 | C39 | 0.6° | 0.0° |
| O8 | C34 | N11 | H63 | 179.4° | 180.0° |
| C36 | C35 | H52 | H53 | 117.6° | 120.0° |
| C35 | C36 | C37 | H54 | 120.3° | 120.0° |
| C35 | C36 | C37 | H55 | 120.3° | 120.1° |
| C35 | C36 | H54 | H55 | 119.2° | 120.0° |
| C35 | C36 | C37 | N8 | 68.0° | 179.9° |
| C35 | C36 | C37 | H56 | 52.5° | 60.0° |
| C35 | C36 | C37 | H57 | 171.4° | 59.9° |
| H52 | C35 | C36 | C37 | 176.9° | 60.0° |
| H52 | C35 | C36 | H54 | 62.8° | 180.0° |
| H52 | C35 | C36 | H55 | 56.6° | 60.0° |
| H53 | C35 | C36 | C37 | 58.4° | 60.0° |
| H53 | C35 | C36 | H54 | 178.7° | 60.0° |
| H53 | C35 | C36 | H55 | 61.9° | 180.0° |
| C37 | C36 | H54 | H55 | 119.2° | 120.0° |
| C36 | C37 | N8 | H56 | 120.6° | 120.0° |
| C36 | C37 | N8 | H57 | 120.6° | 120.0° |
| C36 | C37 | H56 | H57 | 118.2° | 120.0° |
| C36 | C37 | N8 | C38 | 69.2° | 180.0° |
| C36 | C37 | N8 | H58 | 110.8° | 0.0° |
| H54 | C36 | C37 | N8 | 171.7° | 60.0° |
| H54 | C36 | C37 | H56 | 67.7° | 180.0° |
| H54 | C36 | C37 | H57 | 51.1° | 60.0° |
| H55 | C36 | C37 | N8 | 52.3° | 60.0° |
| H55 | C36 | C37 | H56 | 172.8° | 60.0° |
| H55 | C36 | C37 | H57 | 68.3° | 180.0° |
| N8 | C37 | H56 | H57 | 118.2° | 120.0° |
| C37 | N8 | C38 | H58 | 180.0° | 179.9° |
| C37 | N8 | C38 | N9 | 0.5° | 0.0° |
| C37 | N8 | C38 | N10 | 177.8° | 180.0° |
| H56 | C37 | N8 | C38 | 170.2° | 60.0° |
| H56 | C37 | N8 | H58 | 9.8° | 119.9° |
| H57 | C37 | N8 | C38 | 51.4° | 60.0° |
| H57 | C37 | N8 | H58 | 128.6° | 120.1° |
| N8 | C38 | N9 | N10 | 178.4° | 180.0° |
| N8 | C38 | N9 | H59 | 178.4° | 0.0° |
| N8 | C38 | N9 | H60 | 1.6° | 179.9° |
| N8 | C38 | N10 | H61 | 178.4° | 180.0° |
| N8 | C38 | N10 | H62 | 1.6° | 0.1° |
| H58 | N8 | C38 | N9 | 179.4° | 179.9° |
| H58 | N8 | C38 | N10 | 2.2° | 0.1° |
| C38 | N9 | H59 | H60 | 180.0° | 180.0° |
| N9 | C38 | N10 | H61 | 0.0° | 0.0° |
| N9 | C38 | N10 | H62 | 180.0° | 180.0° |
| N10 | C38 | N9 | H59 | 0.0° | 180.0° |
| N10 | C38 | N9 | H60 | 180.0° | 0.0° |
| C38 | N10 | H61 | H62 | 180.0° | 179.9° |
| C39 | N11 | H63 | C34 | 180.0° | 180.0° |
| N11 | C39 | C40 | C41 | 121.6° | 120.0° |
| N11 | C39 | C40 | H64 | 119.5° | 120.0° |
| N11 | C39 | C41 | H64 | 119.7° | 120.0° |
| N11 | C39 | C40 | O9 | 63.9° | 0.0° |
| N11 | C39 | C40 | O10 | 113.8° | 180.0° |
| N11 | C39 | C41 | C42 | 168.0° | 65.0° |
| N11 | C39 | C41 | H65 | 47.3° | 55.0° |
| N11 | C39 | C41 | H66 | 71.3° | 175.0° |
| H63 | N11 | C39 | C40 | 114.9° | 95.0° |
| H63 | N11 | C39 | C41 | 6.9° | 25.0° |
| H63 | N11 | C39 | H64 | 126.1° | 145.0° |
| C40 | C39 | C41 | H64 | 118.8° | 120.0° |
| C39 | C40 | O9 | O10 | 177.6° | 180.0° |
| C40 | C39 | C41 | C42 | 70.5° | 175.0° |
| C40 | C39 | C41 | H65 | 168.8° | 64.9° |
| C40 | C39 | C41 | H66 | 50.2° | 55.0° |
| C39 | C40 | O10 | H76 | 177.6° | 180.0° |
| C40 | C39 | N11 | C34 | 65.1° | 85.0° |
| C41 | C39 | C40 | O9 | 57.7° | 120.0° |
| C41 | C39 | C40 | O10 | 124.5° | 60.0° |
| C39 | C41 | C42 | H65 | 120.7° | 120.1° |
| C39 | C41 | C42 | H66 | 120.7° | 120.0° |
| C39 | C41 | H65 | H66 | 117.8° | 120.0° |
| C39 | C41 | C42 | C43 | 178.1° | 180.0° |
| C39 | C41 | C42 | H67 | 61.7° | 60.0° |
| C39 | C41 | C42 | H68 | 57.9° | 60.0° |
| C41 | C39 | N11 | C34 | 173.1° | 155.0° |
| H64 | C39 | C40 | O9 | 176.5° | 120.0° |
| H64 | C39 | C40 | O10 | 5.7° | 60.0° |
| H64 | C39 | C41 | C42 | 48.3° | 55.0° |
| H64 | C39 | C41 | H65 | 72.4° | 175.0° |
| H64 | C39 | C41 | H66 | 169.0° | 65.0° |
| H64 | C39 | N11 | C34 | 53.9° | 35.0° |
| O9 | C40 | O10 | H76 | 0.0° | 0.0° |
| C42 | C41 | H65 | H66 | 117.8° | 120.0° |
| C41 | C42 | C43 | H67 | 120.2° | 120.0° |
| C41 | C42 | C43 | H68 | 120.2° | 120.0° |
| C41 | C42 | H67 | H68 | 119.3° | 120.0° |
| C41 | C42 | C43 | N12 | 179.7° | 180.0° |
| C41 | C42 | C43 | H69 | 60.1° | 60.0° |
| C41 | C42 | C43 | H70 | 59.5° | 60.0° |
| H65 | C41 | C42 | C43 | 57.4° | 60.0° |
| H65 | C41 | C42 | H67 | 177.6° | 180.0° |
| H65 | C41 | C42 | H68 | 62.8° | 60.0° |
| H66 | C41 | C42 | C43 | 61.2° | 60.0° |
| H66 | C41 | C42 | H67 | 59.0° | 60.0° |
| H66 | C41 | C42 | H68 | 178.6° | 180.0° |
| C43 | C42 | H67 | H68 | 119.2° | 120.1° |
| C42 | C43 | N12 | H69 | 120.2° | 120.0° |
| C42 | C43 | N12 | H70 | 120.2° | 120.0° |
| C42 | C43 | H69 | H70 | 119.3° | 120.0° |
| C42 | C43 | N12 | C44 | 89.2° | 180.0° |
| C42 | C43 | N12 | H71 | 90.8° | 0.1° |
| H67 | C42 | C43 | N12 | 59.5° | 60.0° |
| H67 | C42 | C43 | H69 | 179.7° | 179.9° |
| H67 | C42 | C43 | H70 | 60.8° | 60.0° |
| H68 | C42 | C43 | N12 | 60.1° | 60.1° |
| H68 | C42 | C43 | H69 | 60.2° | 60.0° |
| H68 | C42 | C43 | H70 | 179.7° | 179.9° |
| N12 | C43 | H69 | H70 | 119.2° | 120.0° |
| C43 | N12 | C44 | H71 | 180.0° | 179.9° |
| C43 | N12 | C44 | N13 | 0.5° | 0.0° |
| C43 | N12 | C44 | N14 | 177.7° | 180.0° |
| H69 | C43 | N12 | C44 | 31.0° | 59.9° |
| H69 | C43 | N12 | H71 | 149.0° | 120.0° |
| H70 | C43 | N12 | C44 | 150.5° | 60.0° |
| H70 | C43 | N12 | H71 | 29.5° | 120.1° |
| N12 | C44 | N13 | N14 | 178.2° | 180.0° |
| N12 | C44 | N13 | H72 | 178.2° | 0.0° |
| N12 | C44 | N13 | H73 | 1.8° | 179.9° |
| N12 | C44 | N14 | H74 | 178.2° | 0.1° |
| N12 | C44 | N14 | H75 | 1.8° | 180.0° |
| H71 | N12 | C44 | N13 | 179.5° | 179.9° |
| H71 | N12 | C44 | N14 | 2.3° | 0.1° |
| C44 | N13 | H72 | H73 | 180.0° | 179.9° |
| N13 | C44 | N14 | H74 | 0.0° | 179.9° |
| N13 | C44 | N14 | H75 | 180.0° | 0.0° |
| N14 | C44 | N13 | H72 | 0.0° | 180.0° |
| N14 | C44 | N13 | H73 | 180.0° | 0.0° |
| C44 | N14 | H74 | H75 | 180.0° | 179.9° |
