PRD_001260
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| N1 | H2 | sing | 1.01Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C1 | C3 | sing | 1.53Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | O2 | doub | 1.21Å | 0.00Å | |
| C4 | O3 | sing | 1.34Å | 0.00Å | |
| O3 | H6 | sing | 0.97Å | 0.00Å | |
| N2 | C5 | sing | 1.46Å | 0.00Å | |
| N2 | H7 | sing | 0.97Å | 0.00Å | |
| C5 | C6 | sing | 1.51Å | 0.00Å | |
| C5 | C7 | sing | 1.53Å | 0.00Å | |
| C5 | H8 | sing | 1.09Å | 0.00Å | |
| C6 | O4 | doub | 1.21Å | 0.00Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C7 | H9 | sing | 1.09Å | 0.00Å | |
| C7 | H10 | sing | 1.09Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C8 | H11 | sing | 1.09Å | 0.00Å | |
| C8 | H12 | sing | 1.09Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C9 | H13 | sing | 1.09Å | 0.00Å | |
| C9 | H14 | sing | 1.09Å | 0.00Å | |
| C10 | N3 | sing | 1.47Å | 0.00Å | |
| C10 | H15 | sing | 1.09Å | 0.00Å | |
| C10 | H16 | sing | 1.09Å | 0.00Å | |
| N3 | H17 | sing | 1.01Å | 0.00Å | |
| N3 | H18 | sing | 1.01Å | 0.00Å | |
| N3 | H19 | sing | 1.01Å | 0.00Å | |
| N4 | C11 | sing | 1.46Å | 0.00Å | |
| N4 | H20 | sing | 0.97Å | 0.00Å | |
| C11 | C12 | sing | 1.51Å | 0.00Å | |
| C11 | C13 | sing | 1.53Å | 0.00Å | |
| C11 | H21 | sing | 1.09Å | 0.00Å | |
| C12 | O5 | doub | 1.21Å | 0.00Å | |
| C13 | O6 | sing | 1.43Å | 0.00Å | |
| C13 | H22 | sing | 1.09Å | 0.00Å | |
| C13 | H23 | sing | 1.09Å | 0.00Å | |
| O6 | H24 | sing | 0.97Å | 0.00Å | |
| N5 | C14 | sing | 1.47Å | 0.00Å | |
| N5 | H25 | sing | 0.97Å | 0.00Å | |
| C14 | C15 | sing | 1.51Å | 0.00Å | |
| C14 | C16 | sing | 1.53Å | 0.00Å | |
| C14 | H26 | sing | 1.09Å | 0.00Å | |
| C15 | O7 | doub | 1.21Å | 0.00Å | |
| C16 | C17 | sing | 1.53Å | 0.00Å | |
| C16 | C18 | sing | 1.53Å | 0.00Å | |
| C16 | H27 | sing | 1.09Å | 0.00Å | |
| C17 | C19 | sing | 1.53Å | 0.00Å | |
| C17 | H28 | sing | 1.09Å | 0.00Å | |
| C17 | H29 | sing | 1.09Å | 0.00Å | |
| C18 | H30 | sing | 1.09Å | 0.00Å | |
| C18 | H31 | sing | 1.09Å | 0.00Å | |
| C18 | H32 | sing | 1.09Å | 0.00Å | |
| C19 | H33 | sing | 1.09Å | 0.00Å | |
| C19 | H34 | sing | 1.09Å | 0.00Å | |
| C19 | H35 | sing | 1.09Å | 0.00Å | |
| N6 | C20 | sing | 1.46Å | 1.46Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | O8 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | O9 | doub | 1.21Å | 1.25Å | |
| C24 | O10 | sing | 1.34Å | 1.25Å | |
| O10 | H42 | sing | 0.97Å | 0.95Å | |
| N7 | C25 | sing | 1.46Å | 1.46Å | |
| N7 | H43 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | O11 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.52Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| N8 | C30 | sing | 1.46Å | 1.45Å | |
| N8 | H52 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | O12 | doub | 1.21Å | 1.23Å | |
| N9 | C32 | sing | 1.46Å | 1.49Å | |
| N9 | H55 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.50Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | O13 | doub | 1.21Å | 1.22Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | H57 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C36 | N10 | sing | 1.46Å | 1.45Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| N10 | C37 | sing | 1.37Å | 1.33Å | |
| N10 | H63 | sing | 0.97Å | 1.00Å | |
| C37 | N11 | sing | 1.33Å | 1.33Å | |
| C37 | N12 | doub | 1.33Å | 1.26Å | |
| N11 | H64 | sing | 0.97Å | 1.00Å | |
| N11 | H65 | sing | 0.97Å | 1.00Å | |
| N12 | H66 | sing | 0.97Å | 1.00Å | |
| N12 | H67 | sing | 0.97Å | 1.00Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| C38 | H69 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.51Å | 63.85Å | |
| C39 | C40 | sing | 1.40Å | 0.00Å | Aromatic |
| C40 | C41 | doub | 1.40Å | 0.00Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 0.00Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 0.00Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 0.00Å | Aromatic |
| C44 | C39 | doub | 1.38Å | 0.00Å | Aromatic |
| C41 | C45 | sing | 1.51Å | 0.00Å | |
| C43 | C46 | sing | 1.51Å | 0.00Å | |
| C40 | C47 | sing | 1.48Å | 0.00Å | |
| C47 | O14 | doub | 1.21Å | 0.00Å | |
| C47 | O15 | sing | 1.35Å | 0.00Å | |
| O15 | C48 | sing | 1.45Å | 0.00Å | |
| C42 | H70 | sing | 1.08Å | 0.00Å | |
| C44 | H71 | sing | 1.08Å | 0.00Å | |
| C45 | H72 | sing | 1.09Å | 0.00Å | |
| C45 | H73 | sing | 1.09Å | 0.00Å | |
| C45 | H74 | sing | 1.09Å | 0.00Å | |
| C46 | H75 | sing | 1.09Å | 0.00Å | |
| C46 | H76 | sing | 1.09Å | 0.00Å | |
| C46 | H77 | sing | 1.09Å | 0.00Å | |
| C48 | H78 | sing | 1.09Å | 0.00Å | |
| C48 | H79 | sing | 1.09Å | 0.00Å | |
| C48 | H80 | sing | 1.09Å | 0.00Å | |
| C2 | N2 | sing | 1.35Å | 0.00Å | |
| C6 | N4 | sing | 1.35Å | 0.00Å | |
| C12 | N5 | sing | 1.35Å | 0.00Å | |
| C15 | N6 | sing | 1.35Å | 60.23Å | |
| C21 | N7 | sing | 1.35Å | 1.33Å | |
| C26 | N8 | sing | 1.35Å | 1.33Å | |
| C31 | N9 | sing | 1.35Å | 1.39Å | |
| C33 | C38 | sing | 1.51Å | 1.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 90.0° | 111.1° |
| C1 | N1 | H2 | 90.0° | 111.0° |
| N1 | C1 | C2 | 90.0° | 109.4° |
| N1 | C1 | C3 | 90.0° | 109.5° |
| N1 | C1 | H3 | 90.0° | 109.5° |
| H1 | N1 | H2 | 90.0° | 111.0° |
| C2 | C1 | C3 | 90.0° | 109.4° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 120.0° |
| C1 | C2 | N2 | 90.0° | 119.9° |
| C3 | C1 | H3 | 90.0° | 109.5° |
| C1 | C3 | C4 | 90.0° | 109.4° |
| C1 | C3 | H4 | 90.0° | 109.4° |
| C1 | C3 | H5 | 90.0° | 109.5° |
| O1 | C2 | N2 | 90.0° | 120.0° |
| C4 | C3 | H4 | 90.0° | 109.5° |
| C4 | C3 | H5 | 90.0° | 109.5° |
| C3 | C4 | O2 | 90.0° | 120.0° |
| C3 | C4 | O3 | 90.0° | 120.0° |
| H4 | C3 | H5 | 90.0° | 109.5° |
| O2 | C4 | O3 | 90.0° | 120.0° |
| C4 | O3 | H6 | 90.0° | 117.0° |
| C5 | N2 | H7 | 90.0° | 120.0° |
| N2 | C5 | C6 | 90.0° | 109.5° |
| N2 | C5 | C7 | 90.0° | 109.5° |
| N2 | C5 | H8 | 90.0° | 109.5° |
| C5 | N2 | C2 | 90.0° | 120.0° |
| H7 | N2 | C2 | 90.0° | 120.1° |
| C6 | C5 | C7 | 90.0° | 109.4° |
| C6 | C5 | H8 | 90.0° | 109.5° |
| C5 | C6 | O4 | 90.0° | 119.9° |
| C5 | C6 | N4 | 90.0° | 120.0° |
| C7 | C5 | H8 | 90.0° | 109.4° |
| C5 | C7 | C8 | 90.0° | 109.4° |
| C5 | C7 | H9 | 90.0° | 109.5° |
| C5 | C7 | H10 | 90.0° | 109.5° |
| O4 | C6 | N4 | 90.0° | 120.0° |
| C8 | C7 | H9 | 90.0° | 109.4° |
| C8 | C7 | H10 | 90.0° | 109.5° |
| C7 | C8 | C9 | 90.0° | 109.5° |
| C7 | C8 | H11 | 90.0° | 109.4° |
| C7 | C8 | H12 | 90.0° | 109.5° |
| H9 | C7 | H10 | 90.0° | 109.5° |
| C9 | C8 | H11 | 90.0° | 109.5° |
| C9 | C8 | H12 | 90.0° | 109.5° |
| C8 | C9 | C10 | 90.0° | 109.5° |
| C8 | C9 | H13 | 90.0° | 109.5° |
| C8 | C9 | H14 | 90.0° | 109.5° |
| H11 | C8 | H12 | 90.0° | 109.5° |
| C10 | C9 | H13 | 90.0° | 109.5° |
| C10 | C9 | H14 | 90.0° | 109.5° |
| C9 | C10 | N3 | 90.0° | 109.4° |
| C9 | C10 | H15 | 90.0° | 109.4° |
| C9 | C10 | H16 | 90.0° | 109.5° |
| H13 | C9 | H14 | 90.0° | 109.4° |
| N3 | C10 | H15 | 90.0° | 109.5° |
| N3 | C10 | H16 | 90.0° | 109.5° |
| C10 | N3 | H17 | 90.0° | 109.5° |
| C10 | N3 | H18 | 90.0° | 109.5° |
| C10 | N3 | H19 | 90.0° | 109.6° |
| H15 | C10 | H16 | 90.0° | 109.5° |
| H17 | N3 | H18 | 90.0° | 109.4° |
| H17 | N3 | H19 | 90.0° | 109.5° |
| H18 | N3 | H19 | 90.0° | 109.5° |
| C11 | N4 | H20 | 90.0° | 120.0° |
| N4 | C11 | C12 | 90.0° | 109.5° |
| N4 | C11 | C13 | 90.0° | 109.5° |
| N4 | C11 | H21 | 90.0° | 109.5° |
| C11 | N4 | C6 | 90.0° | 120.0° |
| H20 | N4 | C6 | 90.0° | 120.0° |
| C12 | C11 | C13 | 90.0° | 109.5° |
| C12 | C11 | H21 | 90.0° | 109.4° |
| C11 | C12 | O5 | 90.0° | 120.0° |
| C11 | C12 | N5 | 90.0° | 120.0° |
| C13 | C11 | H21 | 90.0° | 109.5° |
| C11 | C13 | O6 | 90.0° | 109.5° |
| C11 | C13 | H22 | 90.0° | 109.5° |
| C11 | C13 | H23 | 90.0° | 109.5° |
| O5 | C12 | N5 | 90.0° | 120.0° |
| O6 | C13 | H22 | 90.0° | 109.5° |
| O6 | C13 | H23 | 90.0° | 109.4° |
| C13 | O6 | H24 | 90.0° | 114.0° |
| H22 | C13 | H23 | 90.0° | 109.5° |
| C14 | N5 | H25 | 90.0° | 120.0° |
| N5 | C14 | C15 | 90.0° | 109.5° |
| N5 | C14 | C16 | 90.0° | 109.4° |
| N5 | C14 | H26 | 90.0° | 109.4° |
| C14 | N5 | C12 | 90.0° | 120.0° |
| H25 | N5 | C12 | 90.0° | 120.0° |
| C15 | C14 | C16 | 90.0° | 109.5° |
| C15 | C14 | H26 | 90.0° | 109.5° |
| C14 | C15 | O7 | 90.0° | 120.0° |
| C14 | C15 | N6 | 90.0° | 120.0° |
| C16 | C14 | H26 | 90.0° | 109.5° |
| C14 | C16 | C17 | 90.0° | 109.5° |
| C14 | C16 | C18 | 90.0° | 109.5° |
| C14 | C16 | H27 | 90.0° | 109.5° |
| O7 | C15 | N6 | 90.0° | 120.0° |
| C17 | C16 | C18 | 90.0° | 109.5° |
| C17 | C16 | H27 | 90.0° | 109.4° |
| C16 | C17 | C19 | 90.0° | 109.5° |
| C16 | C17 | H28 | 90.0° | 109.5° |
| C16 | C17 | H29 | 90.0° | 109.5° |
| C18 | C16 | H27 | 90.0° | 109.5° |
| C16 | C18 | H30 | 90.0° | 109.5° |
| C16 | C18 | H31 | 90.0° | 109.5° |
| C16 | C18 | H32 | 90.0° | 109.5° |
| C19 | C17 | H28 | 90.0° | 109.4° |
| C19 | C17 | H29 | 90.0° | 109.5° |
| C17 | C19 | H33 | 90.0° | 109.5° |
| C17 | C19 | H34 | 90.0° | 109.4° |
| C17 | C19 | H35 | 90.0° | 109.5° |
| H28 | C17 | H29 | 90.0° | 109.4° |
| H30 | C18 | H31 | 90.0° | 109.4° |
| H30 | C18 | H32 | 90.0° | 109.5° |
| H31 | C18 | H32 | 90.0° | 109.4° |
| H33 | C19 | H34 | 90.0° | 109.4° |
| H33 | C19 | H35 | 90.0° | 109.5° |
| H34 | C19 | H35 | 90.0° | 109.4° |
| C20 | N6 | H36 | 125.7° | 120.0° |
| N6 | C20 | C21 | 111.2° | 109.4° |
| N6 | C20 | C22 | 110.7° | 109.5° |
| N6 | C20 | H37 | 108.9° | 109.5° |
| C20 | N6 | C15 | 108.6° | 120.0° |
| H36 | N6 | C15 | 125.7° | 120.0° |
| C21 | C20 | C22 | 110.1° | 109.4° |
| C21 | C20 | H37 | 108.0° | 109.5° |
| C20 | C21 | O8 | 120.9° | 120.0° |
| C20 | C21 | N7 | 115.9° | 120.0° |
| C22 | C20 | H37 | 107.9° | 109.5° |
| C20 | C22 | C23 | 114.1° | 109.4° |
| C20 | C22 | H38 | 108.3° | 109.4° |
| C20 | C22 | H39 | 108.3° | 109.5° |
| O8 | C21 | N7 | 123.2° | 120.0° |
| C23 | C22 | H38 | 108.3° | 109.4° |
| C23 | C22 | H39 | 108.3° | 109.5° |
| C22 | C23 | C24 | 112.6° | 109.5° |
| C22 | C23 | H40 | 108.7° | 109.5° |
| C22 | C23 | H41 | 108.7° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| C24 | C23 | H40 | 108.6° | 109.4° |
| C24 | C23 | H41 | 108.7° | 109.4° |
| C23 | C24 | O9 | 118.5° | 120.0° |
| C23 | C24 | O10 | 118.7° | 120.1° |
| H40 | C23 | H41 | 109.5° | 109.5° |
| O9 | C24 | O10 | 122.8° | 120.0° |
| C24 | O10 | H42 | 109.5° | 117.1° |
| C25 | N7 | H43 | 119.0° | 120.0° |
| N7 | C25 | C26 | 111.1° | 109.5° |
| N7 | C25 | C27 | 111.4° | 109.5° |
| N7 | C25 | H44 | 109.0° | 109.5° |
| C25 | N7 | C21 | 122.0° | 120.0° |
| H43 | N7 | C21 | 119.0° | 120.0° |
| C26 | C25 | C27 | 109.2° | 109.4° |
| C26 | C25 | H44 | 108.1° | 109.5° |
| C25 | C26 | O11 | 120.9° | 120.0° |
| C25 | C26 | N8 | 116.1° | 120.0° |
| C27 | C25 | H44 | 107.9° | 109.5° |
| C25 | C27 | C28 | 111.0° | 109.5° |
| C25 | C27 | C29 | 110.4° | 109.5° |
| C25 | C27 | H45 | 107.9° | 109.5° |
| O11 | C26 | N8 | 123.0° | 120.1° |
| C28 | C27 | C29 | 111.0° | 109.5° |
| C28 | C27 | H45 | 108.2° | 109.4° |
| C27 | C28 | H46 | 109.5° | 109.5° |
| C27 | C28 | H47 | 109.5° | 109.5° |
| C27 | C28 | H48 | 109.5° | 109.5° |
| C29 | C27 | H45 | 108.2° | 109.5° |
| C27 | C29 | H49 | 109.5° | 109.5° |
| C27 | C29 | H50 | 109.4° | 109.5° |
| C27 | C29 | H51 | 109.5° | 109.4° |
| H46 | C28 | H47 | 109.4° | 109.4° |
| H46 | C28 | H48 | 109.4° | 109.4° |
| H47 | C28 | H48 | 109.5° | 109.5° |
| H49 | C29 | H50 | 109.4° | 109.5° |
| H49 | C29 | H51 | 109.5° | 109.4° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| C30 | N8 | H52 | 119.4° | 120.0° |
| N8 | C30 | C31 | 112.5° | 109.4° |
| N8 | C30 | H53 | 108.7° | 109.5° |
| N8 | C30 | H54 | 108.7° | 109.5° |
| C30 | N8 | C26 | 121.3° | 120.0° |
| H52 | N8 | C26 | 119.4° | 120.0° |
| C31 | C30 | H53 | 108.7° | 109.5° |
| C31 | C30 | H54 | 108.7° | 109.5° |
| C30 | C31 | O12 | 120.9° | 120.0° |
| C30 | C31 | N9 | 115.9° | 120.0° |
| H53 | C30 | H54 | 109.4° | 109.4° |
| O12 | C31 | N9 | 123.2° | 120.0° |
| C32 | N9 | H55 | 118.8° | 120.0° |
| N9 | C32 | C33 | 109.3° | 109.5° |
| N9 | C32 | C34 | 110.0° | 109.5° |
| N9 | C32 | H56 | 109.3° | 109.5° |
| C32 | N9 | C31 | 122.3° | 120.0° |
| H55 | N9 | C31 | 118.8° | 120.0° |
| C33 | C32 | C34 | 110.2° | 109.4° |
| C33 | C32 | H56 | 109.2° | 109.5° |
| C32 | C33 | O13 | 120.7° | 120.0° |
| C32 | C33 | C38 | 117.8° | 120.0° |
| C34 | C32 | H56 | 108.8° | 109.5° |
| C32 | C34 | C35 | 111.0° | 109.5° |
| C32 | C34 | H57 | 109.1° | 109.5° |
| C32 | C34 | H58 | 109.1° | 109.5° |
| O13 | C33 | C38 | 121.5° | 120.0° |
| C35 | C34 | H57 | 109.1° | 109.5° |
| C35 | C34 | H58 | 109.1° | 109.4° |
| C34 | C35 | C36 | 110.9° | 109.5° |
| C34 | C35 | H59 | 109.1° | 109.5° |
| C34 | C35 | H60 | 109.1° | 109.5° |
| H57 | C34 | H58 | 109.5° | 109.5° |
| C36 | C35 | H59 | 109.1° | 109.5° |
| C36 | C35 | H60 | 109.1° | 109.4° |
| C35 | C36 | N10 | 111.8° | 109.5° |
| C35 | C36 | H61 | 108.9° | 109.5° |
| C35 | C36 | H62 | 108.9° | 109.4° |
| H59 | C35 | H60 | 109.5° | 109.4° |
| N10 | C36 | H61 | 108.9° | 109.5° |
| N10 | C36 | H62 | 108.9° | 109.4° |
| C36 | N10 | C37 | 121.4° | 120.0° |
| C36 | N10 | H63 | 119.3° | 120.0° |
| H61 | C36 | H62 | 109.5° | 109.5° |
| C37 | N10 | H63 | 119.3° | 120.0° |
| N10 | C37 | N11 | 119.9° | 120.0° |
| N10 | C37 | N12 | 120.2° | 120.0° |
| N11 | C37 | N12 | 119.9° | 120.0° |
| C37 | N11 | H64 | 120.0° | 120.0° |
| C37 | N11 | H65 | 120.0° | 120.1° |
| C37 | N12 | H66 | 120.0° | 120.0° |
| C37 | N12 | H67 | 120.0° | 120.0° |
| H64 | N11 | H65 | 120.0° | 119.9° |
| H66 | N12 | H67 | 120.0° | 120.1° |
| H68 | C38 | H69 | 109.5° | 109.5° |
| H68 | C38 | C39 | 100.0° | 109.5° |
| H68 | C38 | C33 | 100.0° | 109.4° |
| H69 | C38 | C39 | 100.0° | 109.5° |
| H69 | C38 | C33 | 100.0° | 109.4° |
| C38 | C39 | C40 | 90.0° | 120.1° |
| C38 | C39 | C44 | 90.0° | 120.1° |
| C39 | C38 | C33 | 144.8° | 109.4° |
| C39 | C40 | C41 | 90.0° | 119.7° |
| C40 | C39 | C44 | 90.0° | 119.8° |
| C39 | C40 | C47 | 90.0° | 120.1° |
| C40 | C41 | C42 | 90.0° | 119.9° |
| C40 | C41 | C45 | 90.0° | 120.1° |
| C41 | C40 | C47 | 90.0° | 120.1° |
| C41 | C42 | C43 | 90.0° | 120.1° |
| C42 | C41 | C45 | 90.0° | 120.1° |
| C41 | C42 | H70 | 90.0° | 119.9° |
| C42 | C43 | C44 | 90.0° | 120.3° |
| C42 | C43 | C46 | 90.0° | 119.9° |
| C43 | C42 | H70 | 90.0° | 119.9° |
| C43 | C44 | C39 | 90.0° | 120.2° |
| C44 | C43 | C46 | 90.0° | 119.9° |
| C43 | C44 | H71 | 90.0° | 119.9° |
| C39 | C44 | H71 | 90.0° | 119.9° |
| C41 | C45 | H72 | 90.0° | 109.5° |
| C41 | C45 | H73 | 90.0° | 109.5° |
| C41 | C45 | H74 | 90.0° | 109.4° |
| C43 | C46 | H75 | 90.0° | 109.5° |
| C43 | C46 | H76 | 90.0° | 109.5° |
| C43 | C46 | H77 | 90.0° | 109.5° |
| C40 | C47 | O14 | 90.0° | 120.0° |
| C40 | C47 | O15 | 90.0° | 120.1° |
| O14 | C47 | O15 | 90.0° | 120.0° |
| C47 | O15 | C48 | 90.0° | 117.0° |
| O15 | C48 | H78 | 90.0° | 109.5° |
| O15 | C48 | H79 | 90.0° | 109.5° |
| O15 | C48 | H80 | 90.0° | 109.5° |
| H72 | C45 | H73 | 90.0° | 109.5° |
| H72 | C45 | H74 | 90.0° | 109.5° |
| H73 | C45 | H74 | 90.0° | 109.5° |
| H75 | C46 | H76 | 90.0° | 109.5° |
| H75 | C46 | H77 | 90.0° | 109.5° |
| H76 | C46 | H77 | 90.0° | 109.4° |
| H78 | C48 | H79 | 90.0° | 109.5° |
| H78 | C48 | H80 | 90.0° | 109.5° |
| H79 | C48 | H80 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 90.0° | 124.0° |
| N1 | C1 | C2 | C3 | 90.0° | 120.0° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C3 | H3 | 90.0° | 120.1° |
| N1 | C1 | C2 | O1 | 90.0° | 20.0° |
| N1 | C1 | C3 | C4 | 90.0° | 65.0° |
| N1 | C1 | C3 | H4 | 90.0° | 175.0° |
| N1 | C1 | C3 | H5 | 90.0° | 55.0° |
| N1 | C1 | C2 | N2 | 90.0° | 160.0° |
| H1 | N1 | C1 | C2 | 90.0° | 176.1° |
| H1 | N1 | C1 | C3 | 90.0° | 64.0° |
| H1 | N1 | C1 | H3 | 90.0° | 56.1° |
| H2 | N1 | C1 | C2 | 90.0° | 60.0° |
| H2 | N1 | C1 | C3 | 90.0° | 60.0° |
| H2 | N1 | C1 | H3 | 90.0° | 180.0° |
| C2 | C1 | C3 | H3 | 90.0° | 120.0° |
| C1 | C2 | O1 | N2 | 90.0° | 180.0° |
| C2 | C1 | C3 | C4 | 90.0° | 175.0° |
| C2 | C1 | C3 | H4 | 90.0° | 55.0° |
| C2 | C1 | C3 | H5 | 90.0° | 65.0° |
| C1 | C2 | N2 | C5 | 90.0° | 180.0° |
| C1 | C2 | N2 | H7 | 90.0° | 0.0° |
| C3 | C1 | C2 | O1 | 90.0° | 100.0° |
| C1 | C3 | C4 | H4 | 90.0° | 120.0° |
| C1 | C3 | C4 | H5 | 90.0° | 120.0° |
| C1 | C3 | H4 | H5 | 90.0° | 120.0° |
| C1 | C3 | C4 | O2 | 90.0° | 0.0° |
| C1 | C3 | C4 | O3 | 90.0° | 180.0° |
| C3 | C1 | C2 | N2 | 90.0° | 80.0° |
| H3 | C1 | C2 | O1 | 90.0° | 140.0° |
| H3 | C1 | C3 | C4 | 90.0° | 55.0° |
| H3 | C1 | C3 | H4 | 90.0° | 65.0° |
| H3 | C1 | C3 | H5 | 90.0° | 175.1° |
| H3 | C1 | C2 | N2 | 90.0° | 40.0° |
| O1 | C2 | N2 | C5 | 90.0° | 0.0° |
| O1 | C2 | N2 | H7 | 90.0° | 180.0° |
| C4 | C3 | H4 | H5 | 90.0° | 120.0° |
| C3 | C4 | O2 | O3 | 90.0° | 180.0° |
| C3 | C4 | O3 | H6 | 90.0° | 180.0° |
| H4 | C3 | C4 | O2 | 90.0° | 120.0° |
| H4 | C3 | C4 | O3 | 90.0° | 60.0° |
| H5 | C3 | C4 | O2 | 90.0° | 120.0° |
| H5 | C3 | C4 | O3 | 90.0° | 60.0° |
| O2 | C4 | O3 | H6 | 90.0° | 0.0° |
| C5 | N2 | H7 | C2 | 90.0° | 180.0° |
| N2 | C5 | C6 | C7 | 90.0° | 120.0° |
| N2 | C5 | C6 | H8 | 90.0° | 120.0° |
| N2 | C5 | C7 | H8 | 90.0° | 120.0° |
| N2 | C5 | C6 | O4 | 90.0° | 0.0° |
| N2 | C5 | C7 | C8 | 90.0° | 65.0° |
| N2 | C5 | C7 | H9 | 90.0° | 175.0° |
| N2 | C5 | C7 | H10 | 90.0° | 55.0° |
| N2 | C5 | C6 | N4 | 90.0° | 180.0° |
| H7 | N2 | C5 | C6 | 90.0° | 25.0° |
| H7 | N2 | C5 | C7 | 90.0° | 95.0° |
| H7 | N2 | C5 | H8 | 90.0° | 145.0° |
| C6 | C5 | C7 | H8 | 90.0° | 120.0° |
| C5 | C6 | O4 | N4 | 90.0° | 179.9° |
| C6 | C5 | C7 | C8 | 90.0° | 175.0° |
| C6 | C5 | C7 | H9 | 90.0° | 55.0° |
| C6 | C5 | C7 | H10 | 90.0° | 65.1° |
| C5 | C6 | N4 | C11 | 90.0° | 180.0° |
| C5 | C6 | N4 | H20 | 90.0° | 0.0° |
| C6 | C5 | N2 | C2 | 90.0° | 155.0° |
| C7 | C5 | C6 | O4 | 90.0° | 120.1° |
| C5 | C7 | C8 | H9 | 90.0° | 120.0° |
| C5 | C7 | C8 | H10 | 90.0° | 120.0° |
| C5 | C7 | H9 | H10 | 90.0° | 120.0° |
| C5 | C7 | C8 | C9 | 90.0° | 180.0° |
| C5 | C7 | C8 | H11 | 90.0° | 60.0° |
| C5 | C7 | C8 | H12 | 90.0° | 60.0° |
| C7 | C5 | N2 | C2 | 90.0° | 85.0° |
| C7 | C5 | C6 | N4 | 90.0° | 60.0° |
| H8 | C5 | C6 | O4 | 90.0° | 120.0° |
| H8 | C5 | C7 | C8 | 90.0° | 55.0° |
| H8 | C5 | C7 | H9 | 90.0° | 65.0° |
| H8 | C5 | C7 | H10 | 90.0° | 175.0° |
| H8 | C5 | N2 | C2 | 90.0° | 35.0° |
| H8 | C5 | C6 | N4 | 90.0° | 60.0° |
| O4 | C6 | N4 | C11 | 90.0° | 0.0° |
| O4 | C6 | N4 | H20 | 90.0° | 179.9° |
| C8 | C7 | H9 | H10 | 90.0° | 120.0° |
| C7 | C8 | C9 | H11 | 90.0° | 120.0° |
| C7 | C8 | C9 | H12 | 90.0° | 120.0° |
| C7 | C8 | H11 | H12 | 90.0° | 120.0° |
| C7 | C8 | C9 | C10 | 90.0° | 180.0° |
| C7 | C8 | C9 | H13 | 90.0° | 60.0° |
| C7 | C8 | C9 | H14 | 90.0° | 60.0° |
| H9 | C7 | C8 | C9 | 90.0° | 60.0° |
| H9 | C7 | C8 | H11 | 90.0° | 180.0° |
| H9 | C7 | C8 | H12 | 90.0° | 60.0° |
| H10 | C7 | C8 | C9 | 90.0° | 60.0° |
| H10 | C7 | C8 | H11 | 90.0° | 60.0° |
| H10 | C7 | C8 | H12 | 90.0° | 180.0° |
| C9 | C8 | H11 | H12 | 90.0° | 120.0° |
| C8 | C9 | C10 | H13 | 90.0° | 120.0° |
| C8 | C9 | C10 | H14 | 90.0° | 120.0° |
| C8 | C9 | H13 | H14 | 90.0° | 120.0° |
| C8 | C9 | C10 | N3 | 90.0° | 180.0° |
| C8 | C9 | C10 | H15 | 90.0° | 60.0° |
| C8 | C9 | C10 | H16 | 90.0° | 60.0° |
| H11 | C8 | C9 | C10 | 90.0° | 60.0° |
| H11 | C8 | C9 | H13 | 90.0° | 180.0° |
| H11 | C8 | C9 | H14 | 90.0° | 60.0° |
| H12 | C8 | C9 | C10 | 90.0° | 60.0° |
| H12 | C8 | C9 | H13 | 90.0° | 60.1° |
| H12 | C8 | C9 | H14 | 90.0° | 180.0° |
| C10 | C9 | H13 | H14 | 90.0° | 120.0° |
| C9 | C10 | N3 | H15 | 90.0° | 119.9° |
| C9 | C10 | N3 | H16 | 90.0° | 120.0° |
| C9 | C10 | H15 | H16 | 90.0° | 120.0° |
| C9 | C10 | N3 | H17 | 90.0° | 180.0° |
| C9 | C10 | N3 | H18 | 90.0° | 60.1° |
| C9 | C10 | N3 | H19 | 90.0° | 59.9° |
| H13 | C9 | C10 | N3 | 90.0° | 60.0° |
| H13 | C9 | C10 | H15 | 90.0° | 180.0° |
| H13 | C9 | C10 | H16 | 90.0° | 60.0° |
| H14 | C9 | C10 | N3 | 90.0° | 59.9° |
| H14 | C9 | C10 | H15 | 90.0° | 60.0° |
| H14 | C9 | C10 | H16 | 90.0° | 179.9° |
| N3 | C10 | H15 | H16 | 90.0° | 120.0° |
| C10 | N3 | H17 | H18 | 90.0° | 119.9° |
| C10 | N3 | H17 | H19 | 90.0° | 120.1° |
| C10 | N3 | H18 | H19 | 90.0° | 120.1° |
| H15 | C10 | N3 | H17 | 90.0° | 60.1° |
| H15 | C10 | N3 | H18 | 90.0° | 180.0° |
| H15 | C10 | N3 | H19 | 90.0° | 60.0° |
| H16 | C10 | N3 | H17 | 90.0° | 60.0° |
| H16 | C10 | N3 | H18 | 90.0° | 59.9° |
| H16 | C10 | N3 | H19 | 90.0° | 179.9° |
| H17 | N3 | H18 | H19 | 90.0° | 120.0° |
| C11 | N4 | H20 | C6 | 90.0° | 180.0° |
| N4 | C11 | C12 | C13 | 90.0° | 120.1° |
| N4 | C11 | C12 | H21 | 90.0° | 120.0° |
| N4 | C11 | C13 | H21 | 90.0° | 120.0° |
| N4 | C11 | C12 | O5 | 90.0° | 0.0° |
| N4 | C11 | C13 | O6 | 90.0° | 65.0° |
| N4 | C11 | C13 | H22 | 90.0° | 55.0° |
| N4 | C11 | C13 | H23 | 90.0° | 175.0° |
| N4 | C11 | C12 | N5 | 90.0° | 180.0° |
| H20 | N4 | C11 | C12 | 90.0° | 25.1° |
| H20 | N4 | C11 | C13 | 90.0° | 95.0° |
| H20 | N4 | C11 | H21 | 90.0° | 145.0° |
| C12 | C11 | C13 | H21 | 90.0° | 119.9° |
| C11 | C12 | O5 | N5 | 90.0° | 180.0° |
| C12 | C11 | C13 | O6 | 90.0° | 55.0° |
| C12 | C11 | C13 | H22 | 90.0° | 175.1° |
| C12 | C11 | C13 | H23 | 90.0° | 64.9° |
| C11 | C12 | N5 | C14 | 90.0° | 180.0° |
| C11 | C12 | N5 | H25 | 90.0° | 0.0° |
| C12 | C11 | N4 | C6 | 90.0° | 155.0° |
| C13 | C11 | C12 | O5 | 90.0° | 120.0° |
| C11 | C13 | O6 | H22 | 90.0° | 120.0° |
| C11 | C13 | O6 | H23 | 90.0° | 120.0° |
| C11 | C13 | H22 | H23 | 90.0° | 120.0° |
| C11 | C13 | O6 | H24 | 90.0° | 180.0° |
| C13 | C11 | N4 | C6 | 90.0° | 85.0° |
| C13 | C11 | C12 | N5 | 90.0° | 59.9° |
| H21 | C11 | C12 | O5 | 90.0° | 120.0° |
| H21 | C11 | C13 | O6 | 90.0° | 175.0° |
| H21 | C11 | C13 | H22 | 90.0° | 65.0° |
| H21 | C11 | C13 | H23 | 90.0° | 55.0° |
| H21 | C11 | N4 | C6 | 90.0° | 35.1° |
| H21 | C11 | C12 | N5 | 90.0° | 60.0° |
| O5 | C12 | N5 | C14 | 90.0° | 0.0° |
| O5 | C12 | N5 | H25 | 90.0° | 180.0° |
| O6 | C13 | H22 | H23 | 90.0° | 120.0° |
| H22 | C13 | O6 | H24 | 90.0° | 60.0° |
| H23 | C13 | O6 | H24 | 90.0° | 60.0° |
| C14 | N5 | H25 | C12 | 90.0° | 180.0° |
| N5 | C14 | C15 | C16 | 90.0° | 120.0° |
| N5 | C14 | C15 | H26 | 90.0° | 120.0° |
| N5 | C14 | C16 | H26 | 90.0° | 120.0° |
| N5 | C14 | C15 | O7 | 90.0° | 0.0° |
| N5 | C14 | C16 | C17 | 90.0° | 55.0° |
| N5 | C14 | C16 | C18 | 90.0° | 65.0° |
| N5 | C14 | C16 | H27 | 90.0° | 175.0° |
| N5 | C14 | C15 | N6 | 90.0° | 180.0° |
| H25 | N5 | C14 | C15 | 90.0° | 25.0° |
| H25 | N5 | C14 | C16 | 90.0° | 95.0° |
| H25 | N5 | C14 | H26 | 90.0° | 145.0° |
| C15 | C14 | C16 | H26 | 90.0° | 120.1° |
| C14 | C15 | O7 | N6 | 90.0° | 180.0° |
| C15 | C14 | C16 | C17 | 90.0° | 65.0° |
| C15 | C14 | C16 | C18 | 90.0° | 175.0° |
| C15 | C14 | C16 | H27 | 90.0° | 55.0° |
| C14 | C15 | N6 | C20 | 90.0° | 180.0° |
| C14 | C15 | N6 | H36 | 90.0° | 0.1° |
| C15 | C14 | N5 | C12 | 90.0° | 155.0° |
| C16 | C14 | C15 | O7 | 90.0° | 120.0° |
| C14 | C16 | C17 | C18 | 90.0° | 120.1° |
| C14 | C16 | C17 | H27 | 90.0° | 120.0° |
| C14 | C16 | C18 | H27 | 90.0° | 120.0° |
| C14 | C16 | C17 | C19 | 90.0° | 174.9° |
| C14 | C16 | C17 | H28 | 90.0° | 55.0° |
| C14 | C16 | C17 | H29 | 90.0° | 65.0° |
| C14 | C16 | C18 | H30 | 90.0° | 60.0° |
| C14 | C16 | C18 | H31 | 90.0° | 60.0° |
| C14 | C16 | C18 | H32 | 90.0° | 179.9° |
| C16 | C14 | N5 | C12 | 90.0° | 85.0° |
| C16 | C14 | C15 | N6 | 90.0° | 60.0° |
| H26 | C14 | C15 | O7 | 90.0° | 120.0° |
| H26 | C14 | C16 | C17 | 90.0° | 175.0° |
| H26 | C14 | C16 | C18 | 90.0° | 54.9° |
| H26 | C14 | C16 | H27 | 90.0° | 65.1° |
| H26 | C14 | N5 | C12 | 90.0° | 35.0° |
| H26 | C14 | C15 | N6 | 90.0° | 60.0° |
| O7 | C15 | N6 | C20 | 90.0° | 0.0° |
| O7 | C15 | N6 | H36 | 90.0° | 179.9° |
| C17 | C16 | C18 | H27 | 90.0° | 119.9° |
| C16 | C17 | C19 | H28 | 90.0° | 120.0° |
| C16 | C17 | C19 | H29 | 90.0° | 120.0° |
| C16 | C17 | H28 | H29 | 90.0° | 120.0° |
| C17 | C16 | C18 | H30 | 90.0° | 60.1° |
| C17 | C16 | C18 | H31 | 90.0° | 180.0° |
| C17 | C16 | C18 | H32 | 90.0° | 60.0° |
| C16 | C17 | C19 | H33 | 90.0° | 180.0° |
| C16 | C17 | C19 | H34 | 90.0° | 60.0° |
| C16 | C17 | C19 | H35 | 90.0° | 60.0° |
| C18 | C16 | C17 | C19 | 90.0° | 65.0° |
| C18 | C16 | C17 | H28 | 90.0° | 175.0° |
| C18 | C16 | C17 | H29 | 90.0° | 55.1° |
| C16 | C18 | H30 | H31 | 90.0° | 120.0° |
| C16 | C18 | H30 | H32 | 90.0° | 120.1° |
| C16 | C18 | H31 | H32 | 90.0° | 120.0° |
| H27 | C16 | C17 | C19 | 90.0° | 55.0° |
| H27 | C16 | C17 | H28 | 90.0° | 65.0° |
| H27 | C16 | C17 | H29 | 90.0° | 175.0° |
| H27 | C16 | C18 | H30 | 90.0° | 180.0° |
| H27 | C16 | C18 | H31 | 90.0° | 60.0° |
| H27 | C16 | C18 | H32 | 90.0° | 59.9° |
| C19 | C17 | H28 | H29 | 90.0° | 120.0° |
| C17 | C19 | H33 | H34 | 90.0° | 120.0° |
| C17 | C19 | H33 | H35 | 90.0° | 120.1° |
| C17 | C19 | H34 | H35 | 90.0° | 120.0° |
| H28 | C17 | C19 | H33 | 90.0° | 60.0° |
| H28 | C17 | C19 | H34 | 90.0° | 180.0° |
| H28 | C17 | C19 | H35 | 90.0° | 60.0° |
| H29 | C17 | C19 | H33 | 90.0° | 59.9° |
| H29 | C17 | C19 | H34 | 90.0° | 60.0° |
| H29 | C17 | C19 | H35 | 90.0° | 180.0° |
| H30 | C18 | H31 | H32 | 90.0° | 120.0° |
| H33 | C19 | H34 | H35 | 90.0° | 120.0° |
| C20 | N6 | H36 | C15 | 180.0° | 179.9° |
| N6 | C20 | C21 | C22 | 123.0° | 120.0° |
| N6 | C20 | C21 | H37 | 119.4° | 120.0° |
| N6 | C20 | C22 | H37 | 119.0° | 120.1° |
| N6 | C20 | C21 | O8 | 28.4° | 0.0° |
| N6 | C20 | C22 | C23 | 63.9° | 65.0° |
| N6 | C20 | C22 | H38 | 56.7° | 54.9° |
| N6 | C20 | C22 | H39 | 175.4° | 174.9° |
| N6 | C20 | C21 | N7 | 151.5° | 180.0° |
| H36 | N6 | C20 | C21 | 74.6° | 25.1° |
| H36 | N6 | C20 | C22 | 162.8° | 94.9° |
| H36 | N6 | C20 | H37 | 44.4° | 145.0° |
| C21 | C20 | C22 | H37 | 117.7° | 120.0° |
| C20 | C21 | O8 | N7 | 179.9° | 180.0° |
| C21 | C20 | C22 | C23 | 172.7° | 175.0° |
| C21 | C20 | C22 | H38 | 66.6° | 65.1° |
| C21 | C20 | C22 | H39 | 52.0° | 55.0° |
| C20 | C21 | N7 | C25 | 179.1° | 180.0° |
| C20 | C21 | N7 | H43 | 0.9° | 0.0° |
| C21 | C20 | N6 | C15 | 105.5° | 155.0° |
| C22 | C20 | C21 | O8 | 94.6° | 120.0° |
| C20 | C22 | C23 | H38 | 120.7° | 119.9° |
| C20 | C22 | C23 | H39 | 120.7° | 120.0° |
| C20 | C22 | H38 | H39 | 117.9° | 120.0° |
| C20 | C22 | C23 | C24 | 167.3° | 180.0° |
| C20 | C22 | C23 | H40 | 46.9° | 60.0° |
| C20 | C22 | C23 | H41 | 72.2° | 60.0° |
| C22 | C20 | N6 | C15 | 17.2° | 85.0° |
| C22 | C20 | C21 | N7 | 85.5° | 60.0° |
| H37 | C20 | C21 | O8 | 147.8° | 120.0° |
| H37 | C20 | C22 | C23 | 55.1° | 55.1° |
| H37 | C20 | C22 | H38 | 175.7° | 175.0° |
| H37 | C20 | C22 | H39 | 65.6° | 65.0° |
| H37 | C20 | N6 | C15 | 135.6° | 35.0° |
| H37 | C20 | C21 | N7 | 32.1° | 60.0° |
| O8 | C21 | N7 | C25 | 0.8° | 0.0° |
| O8 | C21 | N7 | H43 | 179.2° | 180.0° |
| C23 | C22 | H38 | H39 | 117.9° | 120.1° |
| C22 | C23 | C24 | H40 | 120.5° | 120.0° |
| C22 | C23 | C24 | H41 | 120.5° | 120.0° |
| C22 | C23 | H40 | H41 | 118.6° | 120.1° |
| C22 | C23 | C24 | O9 | 66.0° | 0.0° |
| C22 | C23 | C24 | O10 | 114.1° | 180.0° |
| H38 | C22 | C23 | C24 | 72.0° | 60.1° |
| H38 | C22 | C23 | H40 | 167.5° | 180.0° |
| H38 | C22 | C23 | H41 | 48.4° | 59.9° |
| H39 | C22 | C23 | C24 | 46.6° | 60.0° |
| H39 | C22 | C23 | H40 | 73.8° | 60.0° |
| H39 | C22 | C23 | H41 | 167.1° | 180.0° |
| C24 | C23 | H40 | H41 | 118.5° | 120.0° |
| C23 | C24 | O9 | O10 | 180.0° | 180.0° |
| C23 | C24 | O10 | H42 | 180.0° | 180.0° |
| H40 | C23 | C24 | O9 | 54.5° | 120.0° |
| H40 | C23 | C24 | O10 | 125.5° | 60.0° |
| H41 | C23 | C24 | O9 | 173.6° | 120.0° |
| H41 | C23 | C24 | O10 | 6.4° | 60.0° |
| O9 | C24 | O10 | H42 | 0.0° | 0.0° |
| C25 | N7 | H43 | C21 | 180.0° | 180.0° |
| N7 | C25 | C26 | C27 | 123.3° | 120.0° |
| N7 | C25 | C26 | H44 | 119.5° | 120.0° |
| N7 | C25 | C27 | H44 | 119.6° | 120.0° |
| N7 | C25 | C26 | O11 | 47.8° | 21.3° |
| N7 | C25 | C27 | C28 | 162.5° | 64.6° |
| N7 | C25 | C27 | C29 | 73.9° | 55.4° |
| N7 | C25 | C27 | H45 | 44.2° | 175.5° |
| N7 | C25 | C26 | N8 | 131.7° | 158.7° |
| H43 | N7 | C25 | C26 | 59.9° | 25.0° |
| H43 | N7 | C25 | C27 | 62.2° | 95.0° |
| H43 | N7 | C25 | H44 | 178.9° | 145.0° |
| C26 | C25 | C27 | H44 | 117.3° | 120.0° |
| C25 | C26 | O11 | N8 | 179.5° | 179.9° |
| C26 | C25 | C27 | C28 | 39.4° | 175.4° |
| C26 | C25 | C27 | C29 | 163.0° | 64.6° |
| C26 | C25 | C27 | H45 | 78.9° | 55.4° |
| C25 | C26 | N8 | C30 | 176.6° | 175.1° |
| C25 | C26 | N8 | H52 | 3.4° | 5.0° |
| C26 | C25 | N7 | C21 | 120.1° | 155.0° |
| C27 | C25 | C26 | O11 | 75.5° | 98.7° |
| C25 | C27 | C28 | C29 | 123.2° | 120.0° |
| C25 | C27 | C28 | H45 | 118.2° | 120.0° |
| C25 | C27 | C29 | H45 | 117.9° | 120.0° |
| C25 | C27 | C28 | H46 | 180.0° | 66.4° |
| C25 | C27 | C28 | H47 | 60.0° | 173.6° |
| C25 | C27 | C28 | H48 | 60.0° | 53.5° |
| C25 | C27 | C29 | H49 | 180.0° | 60.0° |
| C25 | C27 | C29 | H50 | 60.0° | 180.0° |
| C25 | C27 | C29 | H51 | 60.0° | 60.0° |
| C27 | C25 | N7 | C21 | 117.9° | 85.0° |
| C27 | C25 | C26 | N8 | 105.0° | 81.3° |
| H44 | C25 | C26 | O11 | 167.3° | 141.3° |
| H44 | C25 | C27 | C28 | 77.9° | 55.4° |
| H44 | C25 | C27 | C29 | 45.6° | 175.4° |
| H44 | C25 | C27 | H45 | 163.7° | 64.5° |
| H44 | C25 | N7 | C21 | 1.1° | 35.0° |
| H44 | C25 | C26 | N8 | 12.2° | 38.6° |
| O11 | C26 | N8 | C30 | 3.9° | 4.9° |
| O11 | C26 | N8 | H52 | 176.1° | 175.0° |
| C28 | C27 | C29 | H45 | 118.6° | 120.0° |
| C27 | C28 | H46 | H47 | 120.0° | 120.0° |
| C27 | C28 | H46 | H48 | 120.0° | 120.0° |
| C27 | C28 | H47 | H48 | 120.0° | 120.1° |
| C28 | C27 | C29 | H49 | 56.5° | 180.0° |
| C28 | C27 | C29 | H50 | 63.5° | 60.0° |
| C28 | C27 | C29 | H51 | 176.5° | 60.0° |
| C29 | C27 | C28 | H46 | 56.8° | 53.6° |
| C29 | C27 | C28 | H47 | 176.8° | 66.4° |
| C29 | C27 | C28 | H48 | 63.2° | 173.5° |
| C27 | C29 | H49 | H50 | 120.0° | 120.0° |
| C27 | C29 | H49 | H51 | 120.0° | 119.9° |
| C27 | C29 | H50 | H51 | 120.0° | 120.0° |
| H45 | C27 | C28 | H46 | 61.8° | 173.6° |
| H45 | C27 | C28 | H47 | 58.2° | 53.6° |
| H45 | C27 | C28 | H48 | 178.2° | 66.5° |
| H45 | C27 | C29 | H49 | 62.1° | 60.1° |
| H45 | C27 | C29 | H50 | 177.9° | 60.0° |
| H45 | C27 | C29 | H51 | 57.9° | 180.0° |
| H46 | C28 | H47 | H48 | 119.9° | 119.9° |
| H49 | C29 | H50 | H51 | 120.0° | 120.0° |
| C30 | N8 | H52 | C26 | 180.0° | 179.9° |
| N8 | C30 | C31 | H53 | 120.4° | 120.0° |
| N8 | C30 | C31 | H54 | 120.5° | 120.0° |
| N8 | C30 | H53 | H54 | 118.6° | 120.0° |
| N8 | C30 | C31 | O12 | 62.0° | 0.0° |
| N8 | C30 | C31 | N9 | 117.9° | 179.9° |
| H52 | N8 | C30 | C31 | 117.7° | 0.1° |
| H52 | N8 | C30 | H53 | 121.9° | 120.0° |
| H52 | N8 | C30 | H54 | 2.8° | 120.1° |
| C31 | C30 | H53 | H54 | 118.6° | 120.0° |
| C30 | C31 | O12 | N9 | 179.9° | 179.9° |
| C30 | C31 | N9 | C32 | 171.3° | 180.0° |
| C30 | C31 | N9 | H55 | 8.8° | 0.1° |
| C31 | C30 | N8 | C26 | 62.3° | 180.0° |
| H53 | C30 | C31 | O12 | 177.6° | 120.0° |
| H53 | C30 | N8 | C26 | 58.2° | 59.9° |
| H53 | C30 | C31 | N9 | 2.6° | 60.0° |
| H54 | C30 | C31 | O12 | 58.5° | 120.0° |
| H54 | C30 | N8 | C26 | 177.2° | 60.1° |
| H54 | C30 | C31 | N9 | 121.6° | 60.0° |
| O12 | C31 | N9 | C32 | 8.9° | 0.1° |
| O12 | C31 | N9 | H55 | 171.1° | 180.0° |
| C32 | N9 | H55 | C31 | 180.0° | 179.9° |
| N9 | C32 | C33 | C34 | 121.0° | 120.0° |
| N9 | C32 | C33 | H56 | 119.5° | 120.0° |
| N9 | C32 | C34 | H56 | 119.7° | 120.0° |
| N9 | C32 | C33 | O13 | 179.5° | 15.0° |
| N9 | C32 | C34 | C35 | 147.1° | 65.0° |
| N9 | C32 | C34 | H57 | 26.9° | 55.0° |
| N9 | C32 | C34 | H58 | 92.6° | 175.0° |
| N9 | C32 | C33 | C38 | 0.3° | 165.0° |
| H55 | N9 | C32 | C33 | 91.3° | 25.0° |
| H55 | N9 | C32 | C34 | 29.8° | 94.9° |
| H55 | N9 | C32 | H56 | 149.3° | 145.0° |
| C33 | C32 | C34 | H56 | 119.7° | 120.0° |
| C32 | C33 | O13 | C38 | 179.8° | 180.0° |
| C33 | C32 | C34 | C35 | 92.3° | 175.0° |
| C33 | C32 | C34 | H57 | 147.5° | 65.0° |
| C33 | C32 | C34 | H58 | 28.0° | 55.0° |
| C32 | C33 | C38 | H68 | 170.6° | 60.0° |
| C32 | C33 | C38 | H69 | 77.4° | 60.0° |
| C32 | C33 | C38 | C39 | 46.6° | 180.0° |
| C33 | C32 | N9 | C31 | 88.7° | 155.0° |
| C34 | C32 | C33 | O13 | 59.5° | 105.0° |
| C32 | C34 | C35 | H57 | 120.2° | 120.0° |
| C32 | C34 | C35 | H58 | 120.2° | 120.0° |
| C32 | C34 | H57 | H58 | 119.3° | 120.0° |
| C32 | C34 | C35 | C36 | 173.7° | 180.0° |
| C32 | C34 | C35 | H59 | 53.5° | 59.9° |
| C32 | C34 | C35 | H60 | 66.1° | 60.0° |
| C34 | C32 | N9 | C31 | 150.1° | 85.0° |
| C34 | C32 | C33 | C38 | 120.7° | 75.0° |
| H56 | C32 | C33 | O13 | 60.0° | 135.1° |
| H56 | C32 | C34 | C35 | 27.4° | 55.0° |
| H56 | C32 | C34 | H57 | 92.8° | 175.0° |
| H56 | C32 | C34 | H58 | 147.6° | 64.9° |
| H56 | C32 | N9 | C31 | 30.7° | 35.1° |
| H56 | C32 | C33 | C38 | 119.8° | 45.0° |
| O13 | C33 | C38 | H68 | 9.6° | 120.0° |
| O13 | C33 | C38 | H69 | 102.4° | 120.0° |
| O13 | C33 | C38 | C39 | 133.6° | 0.0° |
| C35 | C34 | H57 | H58 | 119.3° | 120.0° |
| C34 | C35 | C36 | H59 | 120.2° | 120.1° |
| C34 | C35 | C36 | H60 | 120.2° | 120.0° |
| C34 | C35 | H59 | H60 | 119.4° | 120.0° |
| C34 | C35 | C36 | N10 | 78.7° | 180.0° |
| C34 | C35 | C36 | H61 | 41.7° | 60.0° |
| C34 | C35 | C36 | H62 | 161.0° | 60.0° |
| H57 | C34 | C35 | C36 | 66.1° | 60.0° |
| H57 | C34 | C35 | H59 | 173.7° | 180.0° |
| H57 | C34 | C35 | H60 | 54.1° | 60.0° |
| H58 | C34 | C35 | C36 | 53.4° | 60.0° |
| H58 | C34 | C35 | H59 | 66.7° | 60.0° |
| H58 | C34 | C35 | H60 | 173.6° | 180.0° |
| C36 | C35 | H59 | H60 | 119.4° | 120.0° |
| C35 | C36 | N10 | H61 | 120.4° | 120.0° |
| C35 | C36 | N10 | H62 | 120.4° | 120.0° |
| C35 | C36 | H61 | H62 | 118.9° | 120.0° |
| C35 | C36 | N10 | C37 | 176.1° | 180.0° |
| C35 | C36 | N10 | H63 | 3.9° | 0.0° |
| H59 | C35 | C36 | N10 | 161.1° | 59.9° |
| H59 | C35 | C36 | H61 | 78.6° | 179.9° |
| H59 | C35 | C36 | H62 | 40.7° | 60.0° |
| H60 | C35 | C36 | N10 | 41.5° | 60.0° |
| H60 | C35 | C36 | H61 | 161.9° | 60.0° |
| H60 | C35 | C36 | H62 | 78.8° | 180.0° |
| N10 | C36 | H61 | H62 | 118.9° | 120.0° |
| C36 | N10 | C37 | H63 | 180.0° | 179.9° |
| C36 | N10 | C37 | N11 | 179.9° | 0.1° |
| C36 | N10 | C37 | N12 | 0.0° | 180.0° |
| H61 | C36 | N10 | C37 | 63.5° | 59.9° |
| H61 | C36 | N10 | H63 | 116.5° | 120.0° |
| H62 | C36 | N10 | C37 | 55.7° | 60.1° |
| H62 | C36 | N10 | H63 | 124.2° | 120.0° |
| N10 | C37 | N11 | N12 | 179.9° | 179.9° |
| N10 | C37 | N11 | H64 | 179.9° | 0.0° |
| N10 | C37 | N11 | H65 | 0.1° | 180.0° |
| N10 | C37 | N12 | H66 | 179.9° | 0.0° |
| N10 | C37 | N12 | H67 | 0.1° | 180.0° |
| H63 | N10 | C37 | N11 | 0.1° | 180.0° |
| H63 | N10 | C37 | N12 | 180.0° | 0.1° |
| C37 | N11 | H64 | H65 | 180.0° | 180.0° |
| N11 | C37 | N12 | H66 | 0.0° | 180.0° |
| N11 | C37 | N12 | H67 | 180.0° | 0.0° |
| N12 | C37 | N11 | H64 | 0.0° | 179.9° |
| N12 | C37 | N11 | H65 | 180.0° | 0.1° |
| C37 | N12 | H66 | H67 | 180.0° | 180.0° |
| H68 | C38 | H69 | C39 | 104.5° | 120.1° |
| H68 | C38 | H69 | C33 | 104.5° | 119.9° |
| H68 | C38 | C39 | C33 | 124.0° | 120.0° |
| H68 | C38 | C39 | C40 | 90.0° | 34.9° |
| H68 | C38 | C39 | C44 | 90.0° | 144.7° |
| H69 | C38 | C39 | C33 | 124.0° | 120.0° |
| H69 | C38 | C39 | C40 | 90.0° | 155.0° |
| H69 | C38 | C39 | C44 | 90.0° | 24.7° |
| C38 | C39 | C40 | C44 | 90.0° | 179.7° |
| C38 | C39 | C40 | C41 | 90.0° | 180.0° |
| C38 | C39 | C44 | C43 | 90.0° | 179.8° |
| C38 | C39 | C40 | C47 | 90.0° | 0.1° |
| C38 | C39 | C44 | H71 | 90.0° | 0.3° |
| C39 | C40 | C41 | C47 | 90.0° | 179.9° |
| C39 | C40 | C41 | C42 | 90.0° | 0.1° |
| C40 | C39 | C44 | C43 | 90.0° | 0.5° |
| C39 | C40 | C41 | C45 | 90.0° | 180.0° |
| C39 | C40 | C47 | O14 | 90.0° | 90.0° |
| C39 | C40 | C47 | O15 | 90.0° | 89.9° |
| C40 | C39 | C44 | H71 | 90.0° | 180.0° |
| C40 | C39 | C38 | C33 | 90.0° | 85.0° |
| C40 | C41 | C42 | C45 | 90.0° | 180.0° |
| C40 | C41 | C42 | C43 | 90.0° | 0.0° |
| C41 | C40 | C39 | C44 | 90.0° | 0.3° |
| C41 | C40 | C47 | O14 | 90.0° | 90.1° |
| C41 | C40 | C47 | O15 | 90.0° | 90.0° |
| C40 | C41 | C42 | H70 | 90.0° | 179.9° |
| C40 | C41 | C45 | H72 | 90.0° | 89.9° |
| C40 | C41 | C45 | H73 | 90.0° | 150.0° |
| C40 | C41 | C45 | H74 | 90.0° | 30.0° |
| C41 | C42 | C43 | H70 | 90.0° | 180.0° |
| C41 | C42 | C43 | C44 | 90.0° | 0.3° |
| C41 | C42 | C43 | C46 | 90.0° | 180.0° |
| C42 | C41 | C40 | C47 | 90.0° | 180.0° |
| C42 | C41 | C45 | H72 | 90.0° | 90.0° |
| C42 | C41 | C45 | H73 | 90.0° | 30.0° |
| C42 | C41 | C45 | H74 | 90.0° | 150.0° |
| C42 | C43 | C44 | C46 | 90.0° | 179.8° |
| C42 | C43 | C44 | C39 | 90.0° | 0.5° |
| C43 | C42 | C41 | C45 | 90.0° | 180.0° |
| C42 | C43 | C44 | H71 | 90.0° | 180.0° |
| C42 | C43 | C46 | H75 | 90.0° | 90.0° |
| C42 | C43 | C46 | H76 | 90.0° | 150.0° |
| C42 | C43 | C46 | H77 | 90.0° | 30.0° |
| C43 | C44 | C39 | H71 | 90.0° | 179.5° |
| C44 | C43 | C42 | H70 | 90.0° | 179.7° |
| C44 | C43 | C46 | H75 | 90.0° | 89.7° |
| C44 | C43 | C46 | H76 | 90.0° | 30.3° |
| C44 | C43 | C46 | H77 | 90.0° | 150.2° |
| C39 | C44 | C43 | C46 | 90.0° | 179.7° |
| C44 | C39 | C40 | C47 | 90.0° | 179.8° |
| C44 | C39 | C38 | C33 | 90.0° | 95.3° |
| C45 | C41 | C40 | C47 | 90.0° | 0.1° |
| C45 | C41 | C42 | H70 | 90.0° | 0.0° |
| C41 | C45 | H72 | H73 | 90.0° | 120.0° |
| C41 | C45 | H72 | H74 | 90.0° | 120.0° |
| C41 | C45 | H73 | H74 | 90.0° | 120.0° |
| C46 | C43 | C42 | H70 | 90.0° | 0.0° |
| C46 | C43 | C44 | H71 | 90.0° | 0.2° |
| C43 | C46 | H75 | H76 | 90.0° | 120.0° |
| C43 | C46 | H75 | H77 | 90.0° | 120.0° |
| C43 | C46 | H76 | H77 | 90.0° | 120.0° |
| C40 | C47 | O14 | O15 | 90.0° | 179.9° |
| C40 | C47 | O15 | C48 | 90.0° | 180.0° |
| O14 | C47 | O15 | C48 | 90.0° | 0.1° |
| C47 | O15 | C48 | H78 | 90.0° | 60.0° |
| C47 | O15 | C48 | H79 | 90.0° | 60.0° |
| C47 | O15 | C48 | H80 | 90.0° | 180.0° |
| O15 | C48 | H78 | H79 | 90.0° | 120.0° |
| O15 | C48 | H78 | H80 | 90.0° | 120.0° |
| O15 | C48 | H79 | H80 | 90.0° | 120.0° |
| H72 | C45 | H73 | H74 | 90.0° | 120.0° |
| H75 | C46 | H76 | H77 | 90.0° | 120.0° |
| H78 | C48 | H79 | H80 | 90.0° | 120.0° |
