PRD_000289
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.25Å | |
| C5 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.25Å | |
| C15 | O7 | sing | 1.34Å | 1.25Å | |
| O7 | H24 | sing | 0.97Å | 0.95Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | O8 | sing | 1.43Å | 1.43Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| O8 | H37 | sing | 0.97Å | 0.95Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C25 | sing | 1.51Å | 1.52Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.23Å | |
| N5 | C26 | sing | 1.47Å | 1.46Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | O10 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| N6 | C31 | sing | 1.46Å | 1.46Å | |
| N6 | H53 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C32 | O11 | doub | 1.21Å | 1.23Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.51Å | 1.53Å | |
| C34 | H57 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.25Å | |
| C35 | O13 | sing | 1.34Å | 1.25Å | |
| O13 | H59 | sing | 0.97Å | 0.95Å | |
| N7 | C36 | sing | 1.46Å | 1.46Å | |
| N7 | H60 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | C38 | sing | 1.53Å | 1.53Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C37 | O14 | doub | 1.21Å | 1.26Å | |
| C37 | O15 | sing | 1.34Å | 1.25Å | |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | C42 | sing | 1.38Å | 1.41Å | Aromatic |
| C40 | H64 | sing | 1.08Å | 1.08Å | |
| C41 | C43 | doub | 1.38Å | 1.41Å | Aromatic |
| C41 | H65 | sing | 1.08Å | 1.08Å | |
| C42 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | H66 | sing | 1.08Å | 1.08Å | |
| C43 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | H67 | sing | 1.08Å | 1.08Å | |
| C44 | H68 | sing | 1.08Å | 1.08Å | |
| O15 | H69 | sing | 0.97Å | 0.95Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| C25 | N5 | sing | 1.35Å | 1.33Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N3 | sing | 1.35Å | 1.32Å | |
| C27 | N6 | sing | 1.35Å | 1.33Å | |
| C32 | N7 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 110.8° | 109.4° |
| N1 | C1 | C3 | 109.1° | 109.5° |
| N1 | C1 | H3 | 108.7° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 112.0° | 109.5° |
| C2 | C1 | H3 | 108.0° | 109.5° |
| C1 | C2 | O1 | 120.8° | 120.0° |
| C1 | C2 | N2 | 117.0° | 120.0° |
| C3 | C1 | H3 | 108.1° | 109.5° |
| C1 | C3 | C4 | 112.5° | 109.5° |
| C1 | C3 | H4 | 108.7° | 109.5° |
| C1 | C3 | H5 | 108.7° | 109.5° |
| O1 | C2 | N2 | 122.2° | 120.0° |
| C4 | C3 | H4 | 108.7° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.4° |
| C3 | C4 | C5 | 114.9° | 109.4° |
| C3 | C4 | H6 | 108.1° | 109.5° |
| C3 | C4 | H7 | 108.1° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 108.1° | 109.5° |
| C5 | C4 | H7 | 108.1° | 109.4° |
| C4 | C5 | O2 | 118.9° | 120.0° |
| C4 | C5 | O3 | 118.5° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| O2 | C5 | O3 | 122.6° | 120.0° |
| C5 | O3 | H8 | 109.5° | 117.0° |
| C6 | N2 | H9 | 119.3° | 120.0° |
| N2 | C6 | C7 | 112.2° | 109.5° |
| N2 | C6 | C8 | 111.7° | 109.4° |
| N2 | C6 | H10 | 109.2° | 109.5° |
| C6 | N2 | C2 | 121.3° | 120.0° |
| H9 | N2 | C2 | 119.3° | 120.0° |
| C7 | C6 | C8 | 107.0° | 109.5° |
| C7 | C6 | H10 | 108.4° | 109.5° |
| C6 | C7 | O4 | 120.9° | 120.0° |
| C6 | C7 | N3 | 116.3° | 120.0° |
| C8 | C6 | H10 | 108.3° | 109.4° |
| C6 | C8 | C9 | 118.5° | 109.5° |
| C6 | C8 | H11 | 107.1° | 109.5° |
| C6 | C8 | H12 | 107.2° | 109.4° |
| O4 | C7 | N3 | 122.8° | 120.0° |
| C9 | C8 | H11 | 107.2° | 109.5° |
| C9 | C8 | H12 | 107.2° | 109.5° |
| C8 | C9 | C10 | 107.7° | 109.5° |
| C8 | C9 | C11 | 110.8° | 109.4° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| C10 | C9 | C11 | 110.0° | 109.5° |
| C10 | C9 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C11 | C9 | H13 | 109.4° | 109.4° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H16 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C12 | N3 | H20 | 119.2° | 120.0° |
| N3 | C12 | C13 | 108.3° | 109.5° |
| N3 | C12 | C14 | 110.0° | 109.4° |
| N3 | C12 | H21 | 110.0° | 109.5° |
| C12 | N3 | C7 | 121.7° | 120.0° |
| H20 | N3 | C7 | 119.2° | 120.0° |
| C13 | C12 | C14 | 110.4° | 109.5° |
| C13 | C12 | H21 | 109.1° | 109.4° |
| C12 | C13 | O5 | 120.8° | 120.0° |
| C12 | C13 | N4 | 116.5° | 120.0° |
| C14 | C12 | H21 | 109.1° | 109.5° |
| C12 | C14 | C15 | 112.4° | 109.5° |
| C12 | C14 | H22 | 108.7° | 109.5° |
| C12 | C14 | H23 | 108.7° | 109.5° |
| O5 | C13 | N4 | 122.7° | 120.0° |
| C15 | C14 | H22 | 108.7° | 109.4° |
| C15 | C14 | H23 | 108.7° | 109.5° |
| C14 | C15 | O6 | 117.2° | 120.0° |
| C14 | C15 | O7 | 118.5° | 120.0° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| O6 | C15 | O7 | 124.2° | 119.9° |
| C15 | O7 | H24 | 109.5° | 117.0° |
| C18 | C16 | H25 | 109.5° | 109.5° |
| C18 | C16 | H26 | 109.4° | 109.4° |
| C18 | C16 | H27 | 109.4° | 109.4° |
| C16 | C18 | C17 | 110.1° | 109.4° |
| C16 | C18 | C19 | 109.8° | 109.5° |
| C16 | C18 | H31 | 108.8° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H27 | 109.5° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| C18 | C17 | H28 | 109.5° | 109.5° |
| C18 | C17 | H29 | 109.5° | 109.4° |
| C18 | C17 | H30 | 109.5° | 109.5° |
| C17 | C18 | C19 | 110.5° | 109.4° |
| C17 | C18 | H31 | 108.9° | 109.4° |
| H28 | C17 | H29 | 109.4° | 109.4° |
| H28 | C17 | H30 | 109.5° | 109.5° |
| H29 | C17 | H30 | 109.5° | 109.4° |
| C19 | C18 | H31 | 108.7° | 109.5° |
| C18 | C19 | C20 | 113.9° | 109.5° |
| C18 | C19 | H32 | 108.3° | 109.5° |
| C18 | C19 | H33 | 108.4° | 109.5° |
| C20 | C19 | H32 | 108.4° | 109.5° |
| C20 | C19 | H33 | 108.3° | 109.5° |
| C19 | C20 | N4 | 109.1° | 109.5° |
| C19 | C20 | C21 | 111.2° | 109.5° |
| C19 | C20 | H35 | 107.4° | 109.5° |
| H32 | C19 | H33 | 109.5° | 109.4° |
| C20 | N4 | H34 | 119.7° | 120.0° |
| N4 | C20 | C21 | 113.4° | 109.5° |
| N4 | C20 | H35 | 108.4° | 109.5° |
| C20 | N4 | C13 | 120.7° | 120.0° |
| H34 | N4 | C13 | 119.7° | 120.0° |
| C21 | C20 | H35 | 107.2° | 109.5° |
| C20 | C21 | O8 | 110.7° | 109.5° |
| C20 | C21 | H36 | 108.0° | 109.5° |
| C20 | C21 | C22 | 110.6° | 109.5° |
| O8 | C21 | H36 | 109.6° | 109.4° |
| O8 | C21 | C22 | 109.5° | 109.5° |
| C21 | O8 | H37 | 109.5° | 114.0° |
| H36 | C21 | C22 | 108.3° | 109.4° |
| C21 | C22 | C23 | 116.8° | 109.5° |
| C21 | C22 | H38 | 107.6° | 109.4° |
| C21 | C22 | H39 | 107.6° | 109.5° |
| C23 | C22 | H38 | 107.6° | 109.5° |
| C23 | C22 | H39 | 107.6° | 109.5° |
| C22 | C23 | C24 | 109.5° | 109.5° |
| C22 | C23 | C25 | 109.4° | 109.5° |
| C22 | C23 | H40 | 109.3° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.4° |
| C24 | C23 | C25 | 110.0° | 109.5° |
| C24 | C23 | H40 | 109.3° | 109.5° |
| C23 | C24 | H41 | 109.5° | 109.5° |
| C23 | C24 | H42 | 109.5° | 109.4° |
| C23 | C24 | H43 | 109.5° | 109.4° |
| C25 | C23 | H40 | 109.4° | 109.5° |
| C23 | C25 | O9 | 120.6° | 120.0° |
| C23 | C25 | N5 | 117.2° | 120.0° |
| H41 | C24 | H42 | 109.4° | 109.5° |
| H41 | C24 | H43 | 109.5° | 109.5° |
| H42 | C24 | H43 | 109.5° | 109.5° |
| O9 | C25 | N5 | 122.2° | 120.0° |
| C26 | N5 | H44 | 120.2° | 120.0° |
| N5 | C26 | C27 | 109.3° | 109.5° |
| N5 | C26 | C28 | 111.0° | 109.4° |
| N5 | C26 | H45 | 109.8° | 109.5° |
| C26 | N5 | C25 | 119.6° | 120.0° |
| H44 | N5 | C25 | 120.2° | 120.0° |
| C27 | C26 | C28 | 109.3° | 109.5° |
| C27 | C26 | H45 | 108.7° | 109.5° |
| C26 | C27 | O10 | 120.3° | 120.0° |
| C26 | C27 | N6 | 117.3° | 120.0° |
| C28 | C26 | H45 | 108.7° | 109.5° |
| C26 | C28 | C29 | 109.8° | 109.5° |
| C26 | C28 | C30 | 110.0° | 109.5° |
| C26 | C28 | H46 | 108.4° | 109.5° |
| O10 | C27 | N6 | 122.5° | 120.0° |
| C29 | C28 | C30 | 111.2° | 109.5° |
| C29 | C28 | H46 | 108.8° | 109.5° |
| C28 | C29 | H47 | 109.5° | 109.5° |
| C28 | C29 | H48 | 109.5° | 109.4° |
| C28 | C29 | H49 | 109.5° | 109.4° |
| C30 | C28 | H46 | 108.4° | 109.4° |
| C28 | C30 | H50 | 109.5° | 109.5° |
| C28 | C30 | H51 | 109.4° | 109.5° |
| C28 | C30 | H52 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.5° | 109.5° |
| H47 | C29 | H49 | 109.5° | 109.5° |
| H48 | C29 | H49 | 109.4° | 109.5° |
| H50 | C30 | H51 | 109.5° | 109.4° |
| H50 | C30 | H52 | 109.5° | 109.5° |
| H51 | C30 | H52 | 109.5° | 109.5° |
| C31 | N6 | H53 | 119.6° | 120.0° |
| N6 | C31 | C32 | 107.4° | 109.5° |
| N6 | C31 | C33 | 111.1° | 109.5° |
| N6 | C31 | H54 | 110.4° | 109.5° |
| C31 | N6 | C27 | 120.9° | 120.0° |
| H53 | N6 | C27 | 119.6° | 120.0° |
| C32 | C31 | C33 | 109.1° | 109.4° |
| C32 | C31 | H54 | 109.6° | 109.4° |
| C31 | C32 | O11 | 120.4° | 120.0° |
| C31 | C32 | N7 | 117.3° | 120.1° |
| C33 | C31 | H54 | 109.2° | 109.5° |
| C31 | C33 | C34 | 114.3° | 109.5° |
| C31 | C33 | H55 | 108.2° | 109.4° |
| C31 | C33 | H56 | 108.2° | 109.5° |
| O11 | C32 | N7 | 122.4° | 120.0° |
| C34 | C33 | H55 | 108.2° | 109.5° |
| C34 | C33 | H56 | 108.2° | 109.5° |
| C33 | C34 | C35 | 113.8° | 109.5° |
| C33 | C34 | H57 | 108.4° | 109.5° |
| C33 | C34 | H58 | 108.4° | 109.4° |
| H55 | C33 | H56 | 109.5° | 109.5° |
| C35 | C34 | H57 | 108.3° | 109.5° |
| C35 | C34 | H58 | 108.4° | 109.4° |
| C34 | C35 | O12 | 119.3° | 120.0° |
| C34 | C35 | O13 | 118.0° | 120.0° |
| H57 | C34 | H58 | 109.5° | 109.5° |
| O12 | C35 | O13 | 122.7° | 120.0° |
| C35 | O13 | H59 | 109.5° | 117.0° |
| C36 | N7 | H60 | 119.9° | 120.0° |
| N7 | C36 | C37 | 110.5° | 109.5° |
| N7 | C36 | C38 | 110.6° | 109.5° |
| N7 | C36 | H61 | 109.1° | 109.5° |
| C36 | N7 | C32 | 120.2° | 120.0° |
| H60 | N7 | C32 | 119.9° | 120.0° |
| C37 | C36 | C38 | 110.0° | 109.5° |
| C37 | C36 | H61 | 108.2° | 109.5° |
| C36 | C37 | O14 | 118.7° | 120.0° |
| C36 | C37 | O15 | 117.8° | 120.0° |
| C38 | C36 | H61 | 108.2° | 109.5° |
| C36 | C38 | C39 | 113.7° | 109.5° |
| C36 | C38 | H62 | 108.4° | 109.5° |
| C36 | C38 | H63 | 108.4° | 109.5° |
| O14 | C37 | O15 | 123.4° | 120.0° |
| C37 | O15 | H69 | 109.5° | 116.9° |
| C39 | C38 | H62 | 108.4° | 109.5° |
| C39 | C38 | H63 | 108.4° | 109.5° |
| C38 | C39 | C40 | 120.7° | 120.0° |
| C38 | C39 | C41 | 120.7° | 120.0° |
| H62 | C38 | H63 | 109.4° | 109.5° |
| C40 | C39 | C41 | 118.6° | 120.0° |
| C39 | C40 | C42 | 121.0° | 120.0° |
| C39 | C40 | H64 | 119.5° | 120.0° |
| C39 | C41 | C43 | 121.0° | 120.0° |
| C39 | C41 | H65 | 119.5° | 120.0° |
| C42 | C40 | H64 | 119.5° | 120.0° |
| C40 | C42 | C44 | 120.1° | 120.0° |
| C40 | C42 | H66 | 119.9° | 120.0° |
| C43 | C41 | H65 | 119.5° | 120.0° |
| C41 | C43 | C44 | 119.8° | 120.0° |
| C41 | C43 | H67 | 120.1° | 119.9° |
| C44 | C42 | H66 | 119.9° | 120.0° |
| C42 | C44 | C43 | 119.5° | 120.0° |
| C42 | C44 | H68 | 120.2° | 120.1° |
| C44 | C43 | H67 | 120.1° | 120.1° |
| C43 | C44 | H68 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 122.1° | 120.0° |
| N1 | C1 | C2 | H3 | 119.0° | 120.0° |
| N1 | C1 | C3 | H3 | 118.1° | 120.0° |
| N1 | C1 | C2 | O1 | 169.6° | 20.0° |
| N1 | C1 | C3 | C4 | 19.6° | 65.0° |
| N1 | C1 | C3 | H4 | 100.9° | 55.0° |
| N1 | C1 | C3 | H5 | 140.0° | 175.0° |
| N1 | C1 | C2 | N2 | 9.3° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 64.0° |
| H1 | N1 | C1 | C3 | 56.2° | 176.1° |
| H1 | N1 | C1 | H3 | 61.5° | 56.1° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 176.2° | 60.0° |
| H2 | N1 | C1 | H3 | 58.5° | 180.0° |
| C2 | C1 | C3 | H3 | 118.8° | 120.1° |
| C1 | C2 | O1 | N2 | 178.9° | 180.0° |
| C2 | C1 | C3 | C4 | 142.7° | 175.0° |
| C2 | C1 | C3 | H4 | 22.2° | 65.0° |
| C2 | C1 | C3 | H5 | 96.9° | 55.1° |
| C1 | C2 | N2 | C6 | 177.7° | 174.9° |
| C1 | C2 | N2 | H9 | 2.3° | 5.0° |
| C3 | C1 | C2 | O1 | 68.3° | 100.0° |
| C1 | C3 | C4 | H4 | 120.4° | 120.0° |
| C1 | C3 | C4 | H5 | 120.4° | 120.0° |
| C1 | C3 | H4 | H5 | 118.6° | 120.0° |
| C1 | C3 | C4 | C5 | 142.1° | 180.0° |
| C1 | C3 | C4 | H6 | 21.3° | 60.0° |
| C1 | C3 | C4 | H7 | 97.2° | 60.1° |
| C3 | C1 | C2 | N2 | 112.8° | 80.0° |
| H3 | C1 | C2 | O1 | 50.6° | 140.0° |
| H3 | C1 | C3 | C4 | 98.5° | 55.0° |
| H3 | C1 | C3 | H4 | 141.0° | 175.0° |
| H3 | C1 | C3 | H5 | 21.9° | 65.0° |
| H3 | C1 | C2 | N2 | 128.3° | 40.0° |
| O1 | C2 | N2 | C6 | 1.2° | 5.1° |
| O1 | C2 | N2 | H9 | 178.8° | 175.0° |
| C4 | C3 | H4 | H5 | 118.6° | 120.0° |
| C3 | C4 | C5 | H6 | 120.8° | 120.0° |
| C3 | C4 | C5 | H7 | 120.8° | 120.0° |
| C3 | C4 | H6 | H7 | 117.5° | 120.0° |
| C3 | C4 | C5 | O2 | 58.5° | 0.0° |
| C3 | C4 | C5 | O3 | 122.6° | 180.0° |
| H4 | C3 | C4 | C5 | 97.5° | 60.0° |
| H4 | C3 | C4 | H6 | 141.7° | 180.0° |
| H4 | C3 | C4 | H7 | 23.3° | 60.0° |
| H5 | C3 | C4 | C5 | 21.6° | 60.0° |
| H5 | C3 | C4 | H6 | 99.1° | 60.0° |
| H5 | C3 | C4 | H7 | 142.4° | 180.0° |
| C5 | C4 | H6 | H7 | 117.6° | 120.0° |
| C4 | C5 | O2 | O3 | 178.9° | 180.0° |
| C4 | C5 | O3 | H8 | 178.8° | 180.0° |
| H6 | C4 | C5 | O2 | 62.3° | 120.0° |
| H6 | C4 | C5 | O3 | 116.6° | 60.0° |
| H7 | C4 | C5 | O2 | 179.2° | 120.0° |
| H7 | C4 | C5 | O3 | 1.9° | 60.0° |
| O2 | C5 | O3 | H8 | 0.0° | 0.1° |
| C6 | N2 | H9 | C2 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 122.8° | 120.0° |
| N2 | C6 | C7 | H10 | 120.6° | 120.1° |
| N2 | C6 | C8 | H10 | 120.2° | 120.0° |
| N2 | C6 | C7 | O4 | 43.0° | 14.2° |
| N2 | C6 | C8 | C9 | 97.2° | 173.2° |
| N2 | C6 | C8 | H11 | 24.1° | 53.2° |
| N2 | C6 | C8 | H12 | 141.5° | 66.8° |
| N2 | C6 | C7 | N3 | 138.4° | 165.7° |
| H9 | N2 | C6 | C7 | 84.4° | 28.1° |
| H9 | N2 | C6 | C8 | 35.7° | 91.9° |
| H9 | N2 | C6 | H10 | 155.4° | 148.1° |
| C7 | C6 | C8 | H10 | 116.7° | 120.0° |
| C6 | C7 | O4 | N3 | 178.5° | 180.0° |
| C7 | C6 | C8 | C9 | 139.7° | 66.8° |
| C7 | C6 | C8 | H11 | 99.0° | 173.2° |
| C7 | C6 | C8 | H12 | 18.4° | 53.1° |
| C6 | C7 | N3 | C12 | 178.2° | 174.8° |
| C6 | C7 | N3 | H20 | 1.8° | 5.2° |
| C7 | C6 | N2 | C2 | 95.6° | 151.9° |
| C8 | C6 | C7 | O4 | 79.8° | 105.7° |
| C6 | C8 | C9 | H11 | 121.3° | 120.0° |
| C6 | C8 | C9 | H12 | 121.3° | 119.9° |
| C6 | C8 | H11 | H12 | 115.9° | 120.0° |
| C6 | C8 | C9 | C10 | 165.9° | 67.3° |
| C6 | C8 | C9 | C11 | 45.6° | 172.7° |
| C6 | C8 | C9 | H13 | 75.0° | 52.8° |
| C8 | C6 | N2 | C2 | 144.3° | 88.2° |
| C8 | C6 | C7 | N3 | 98.8° | 74.3° |
| H10 | C6 | C7 | O4 | 163.6° | 134.3° |
| H10 | C6 | C8 | C9 | 23.0° | 53.2° |
| H10 | C6 | C8 | H11 | 144.3° | 66.9° |
| H10 | C6 | C8 | H12 | 98.3° | 173.1° |
| H10 | C6 | N2 | C2 | 24.6° | 31.8° |
| H10 | C6 | C7 | N3 | 17.8° | 45.7° |
| O4 | C7 | N3 | C12 | 0.4° | 5.2° |
| O4 | C7 | N3 | H20 | 179.6° | 174.8° |
| C9 | C8 | H11 | H12 | 115.9° | 120.0° |
| C8 | C9 | C10 | C11 | 120.8° | 120.0° |
| C8 | C9 | C10 | H13 | 119.0° | 120.0° |
| C8 | C9 | C11 | H13 | 120.8° | 120.0° |
| C8 | C9 | C10 | H14 | 180.0° | 176.1° |
| C8 | C9 | C10 | H15 | 60.0° | 56.1° |
| C8 | C9 | C10 | H16 | 60.0° | 63.9° |
| C8 | C9 | C11 | H17 | 180.0° | 60.0° |
| C8 | C9 | C11 | H18 | 60.0° | 180.0° |
| C8 | C9 | C11 | H19 | 60.0° | 60.0° |
| H11 | C8 | C9 | C10 | 72.8° | 52.7° |
| H11 | C8 | C9 | C11 | 166.9° | 67.3° |
| H11 | C8 | C9 | H13 | 46.2° | 172.8° |
| H12 | C8 | C9 | C10 | 44.6° | 172.8° |
| H12 | C8 | C9 | C11 | 75.7° | 52.8° |
| H12 | C8 | C9 | H13 | 163.6° | 67.2° |
| C10 | C9 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C9 | C10 | H14 | H16 | 120.0° | 120.0° |
| C9 | C10 | H15 | H16 | 120.0° | 120.1° |
| C10 | C9 | C11 | H17 | 61.0° | 179.9° |
| C10 | C9 | C11 | H18 | 59.0° | 60.0° |
| C10 | C9 | C11 | H19 | 179.0° | 60.0° |
| C11 | C9 | C10 | H14 | 59.2° | 63.9° |
| C11 | C9 | C10 | H15 | 179.2° | 176.1° |
| C11 | C9 | C10 | H16 | 60.8° | 56.0° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 119.9° |
| C9 | C11 | H18 | H19 | 120.0° | 119.9° |
| H13 | C9 | C10 | H14 | 61.0° | 56.0° |
| H13 | C9 | C10 | H15 | 59.0° | 63.9° |
| H13 | C9 | C10 | H16 | 179.0° | 176.0° |
| H13 | C9 | C11 | H17 | 59.3° | 60.0° |
| H13 | C9 | C11 | H18 | 179.3° | 60.1° |
| H13 | C9 | C11 | H19 | 60.8° | 180.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| C12 | N3 | H20 | C7 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 120.4° | 120.0° |
| N3 | C12 | C13 | H21 | 119.7° | 120.0° |
| N3 | C12 | C14 | H21 | 120.8° | 120.0° |
| N3 | C12 | C13 | O5 | 116.8° | 0.0° |
| N3 | C12 | C14 | C15 | 81.6° | 66.2° |
| N3 | C12 | C14 | H22 | 38.8° | 53.8° |
| N3 | C12 | C14 | H23 | 157.9° | 173.8° |
| N3 | C12 | C13 | N4 | 63.8° | 180.0° |
| H20 | N3 | C12 | C13 | 38.7° | 97.2° |
| H20 | N3 | C12 | C14 | 82.0° | 22.8° |
| H20 | N3 | C12 | H21 | 157.8° | 142.8° |
| C13 | C12 | C14 | H21 | 119.8° | 120.0° |
| C12 | C13 | O5 | N4 | 179.4° | 180.0° |
| C13 | C12 | C14 | C15 | 159.0° | 173.8° |
| C13 | C12 | C14 | H22 | 80.6° | 66.2° |
| C13 | C12 | C14 | H23 | 38.5° | 53.8° |
| C12 | C13 | N4 | C20 | 178.0° | 175.0° |
| C12 | C13 | N4 | H34 | 2.0° | 5.0° |
| C13 | C12 | N3 | C7 | 141.3° | 82.8° |
| C14 | C12 | C13 | O5 | 3.7° | 120.0° |
| C12 | C14 | C15 | H22 | 120.5° | 120.0° |
| C12 | C14 | C15 | H23 | 120.4° | 120.0° |
| C12 | C14 | H22 | H23 | 118.6° | 120.0° |
| C12 | C14 | C15 | O6 | 64.4° | 4.4° |
| C12 | C14 | C15 | O7 | 115.1° | 175.6° |
| C14 | C12 | C13 | N4 | 175.8° | 60.0° |
| C14 | C12 | N3 | C7 | 98.0° | 157.2° |
| H21 | C12 | C13 | O5 | 123.5° | 120.0° |
| H21 | C12 | C14 | C15 | 39.1° | 53.9° |
| H21 | C12 | C14 | H22 | 159.6° | 173.8° |
| H21 | C12 | C14 | H23 | 81.3° | 66.2° |
| H21 | C12 | C13 | N4 | 55.9° | 60.0° |
| H21 | C12 | N3 | C7 | 22.2° | 37.2° |
| O5 | C13 | N4 | C20 | 2.6° | 5.0° |
| O5 | C13 | N4 | H34 | 177.4° | 175.0° |
| C15 | C14 | H22 | H23 | 118.7° | 120.0° |
| C14 | C15 | O6 | O7 | 179.6° | 180.0° |
| C14 | C15 | O7 | H24 | 179.6° | 180.0° |
| H22 | C14 | C15 | O6 | 175.1° | 115.6° |
| H22 | C14 | C15 | O7 | 5.3° | 64.4° |
| H23 | C14 | C15 | O6 | 56.0° | 124.4° |
| H23 | C14 | C15 | O7 | 124.4° | 55.6° |
| O6 | C15 | O7 | H24 | 0.0° | 0.0° |
| C18 | C16 | H25 | H26 | 120.0° | 120.0° |
| C18 | C16 | H25 | H27 | 120.0° | 119.9° |
| C18 | C16 | H26 | H27 | 119.9° | 119.9° |
| C16 | C18 | C17 | C19 | 121.5° | 120.0° |
| C16 | C18 | C17 | H31 | 119.2° | 120.0° |
| C16 | C18 | C17 | H28 | 180.0° | 60.0° |
| C16 | C18 | C17 | H29 | 60.0° | 180.0° |
| C16 | C18 | C17 | H30 | 60.0° | 60.1° |
| C16 | C18 | C19 | H31 | 118.9° | 120.1° |
| C16 | C18 | C19 | C20 | 72.4° | 66.0° |
| C16 | C18 | C19 | H32 | 48.2° | 174.0° |
| C16 | C18 | C19 | H33 | 166.9° | 54.0° |
| H25 | C16 | H26 | H27 | 120.0° | 120.1° |
| H25 | C16 | C18 | C17 | 180.0° | 65.5° |
| H25 | C16 | C18 | C19 | 58.1° | 54.4° |
| H25 | C16 | C18 | H31 | 60.8° | 174.5° |
| H26 | C16 | C18 | C17 | 60.0° | 54.5° |
| H26 | C16 | C18 | C19 | 178.1° | 174.4° |
| H26 | C16 | C18 | H31 | 59.3° | 65.5° |
| H27 | C16 | C18 | C17 | 60.0° | 174.5° |
| H27 | C16 | C18 | C19 | 62.0° | 65.6° |
| H27 | C16 | C18 | H31 | 179.2° | 54.5° |
| C18 | C17 | H28 | H29 | 120.0° | 120.0° |
| C18 | C17 | H28 | H30 | 120.0° | 120.1° |
| C18 | C17 | H29 | H30 | 120.0° | 120.0° |
| C17 | C18 | C19 | H31 | 119.4° | 120.0° |
| C17 | C18 | C19 | C20 | 165.9° | 174.0° |
| C17 | C18 | C19 | H32 | 73.5° | 54.0° |
| C17 | C18 | C19 | H33 | 45.2° | 65.9° |
| H28 | C17 | H29 | H30 | 120.0° | 120.0° |
| H28 | C17 | C18 | C19 | 58.5° | 59.9° |
| H28 | C17 | C18 | H31 | 60.8° | 179.9° |
| H29 | C17 | C18 | C19 | 61.5° | 60.0° |
| H29 | C17 | C18 | H31 | 179.2° | 60.0° |
| H30 | C17 | C18 | C19 | 178.5° | 180.0° |
| H30 | C17 | C18 | H31 | 59.2° | 60.0° |
| C18 | C19 | C20 | H32 | 120.6° | 120.0° |
| C18 | C19 | C20 | H33 | 120.7° | 120.0° |
| C18 | C19 | H32 | H33 | 118.0° | 120.0° |
| C18 | C19 | C20 | N4 | 55.0° | 174.0° |
| C18 | C19 | C20 | C21 | 179.2° | 66.1° |
| C18 | C19 | C20 | H35 | 62.3° | 54.0° |
| H31 | C18 | C19 | C20 | 46.4° | 54.1° |
| H31 | C18 | C19 | H32 | 167.1° | 65.9° |
| H31 | C18 | C19 | H33 | 74.2° | 174.1° |
| C20 | C19 | H32 | H33 | 118.0° | 120.0° |
| C19 | C20 | N4 | C21 | 124.5° | 120.0° |
| C19 | C20 | N4 | H35 | 116.6° | 120.0° |
| C19 | C20 | N4 | H34 | 53.4° | 98.0° |
| C19 | C20 | C21 | H35 | 117.1° | 120.0° |
| C19 | C20 | C21 | O8 | 59.2° | 60.0° |
| C19 | C20 | C21 | H36 | 60.8° | 60.0° |
| C19 | C20 | C21 | C22 | 179.2° | 179.9° |
| C19 | C20 | N4 | C13 | 126.6° | 82.1° |
| H32 | C19 | C20 | N4 | 175.6° | 66.0° |
| H32 | C19 | C20 | C21 | 58.6° | 54.0° |
| H32 | C19 | C20 | H35 | 58.4° | 174.0° |
| H33 | C19 | C20 | N4 | 65.7° | 53.9° |
| H33 | C19 | C20 | C21 | 60.1° | 173.9° |
| H33 | C19 | C20 | H35 | 177.1° | 66.1° |
| C20 | N4 | H34 | C13 | 180.0° | 180.0° |
| N4 | C20 | C21 | H35 | 119.5° | 120.0° |
| N4 | C20 | C21 | O8 | 64.1° | 60.0° |
| N4 | C20 | C21 | H36 | 175.8° | 180.0° |
| N4 | C20 | C21 | C22 | 57.5° | 60.1° |
| H34 | N4 | C20 | C21 | 71.1° | 22.0° |
| H34 | N4 | C20 | H35 | 170.0° | 142.0° |
| C20 | C21 | O8 | H36 | 119.1° | 120.0° |
| C20 | C21 | O8 | C22 | 122.3° | 120.0° |
| C20 | C21 | H36 | C22 | 119.9° | 120.0° |
| C20 | C21 | O8 | H37 | 180.0° | 60.0° |
| C20 | C21 | C22 | C23 | 146.4° | 173.9° |
| C20 | C21 | C22 | H38 | 92.6° | 66.1° |
| C20 | C21 | C22 | H39 | 25.3° | 53.8° |
| C21 | C20 | N4 | C13 | 108.9° | 158.0° |
| H35 | C20 | C21 | O8 | 176.3° | 180.0° |
| H35 | C20 | C21 | H36 | 56.3° | 60.0° |
| H35 | C20 | C21 | C22 | 62.1° | 60.0° |
| H35 | C20 | N4 | C13 | 10.0° | 37.9° |
| O8 | C21 | H36 | C22 | 119.4° | 120.0° |
| O8 | C21 | C22 | C23 | 91.3° | 66.1° |
| O8 | C21 | C22 | H38 | 29.7° | 53.9° |
| O8 | C21 | C22 | H39 | 147.6° | 173.9° |
| H36 | C21 | O8 | H37 | 60.9° | 180.0° |
| H36 | C21 | C22 | C23 | 28.1° | 53.9° |
| H36 | C21 | C22 | H38 | 149.2° | 173.9° |
| H36 | C21 | C22 | H39 | 92.9° | 66.2° |
| C22 | C21 | O8 | H37 | 57.7° | 60.1° |
| C21 | C22 | C23 | H38 | 121.0° | 120.0° |
| C21 | C22 | C23 | H39 | 121.1° | 120.0° |
| C21 | C22 | H38 | H39 | 116.7° | 120.0° |
| C21 | C22 | C23 | C24 | 155.3° | 173.4° |
| C21 | C22 | C23 | C25 | 84.1° | 66.6° |
| C21 | C22 | C23 | H40 | 35.6° | 53.4° |
| C23 | C22 | H38 | H39 | 116.7° | 120.0° |
| C22 | C23 | C24 | C25 | 120.2° | 120.0° |
| C22 | C23 | C24 | H40 | 119.7° | 120.0° |
| C22 | C23 | C25 | H40 | 119.6° | 120.0° |
| C22 | C23 | C24 | H41 | 180.0° | 65.0° |
| C22 | C23 | C24 | H42 | 60.0° | 175.0° |
| C22 | C23 | C24 | H43 | 60.0° | 55.1° |
| C22 | C23 | C25 | O9 | 46.8° | 0.0° |
| C22 | C23 | C25 | N5 | 132.7° | 180.0° |
| H38 | C22 | C23 | C24 | 34.2° | 53.4° |
| H38 | C22 | C23 | C25 | 154.9° | 173.4° |
| H38 | C22 | C23 | H40 | 85.4° | 66.6° |
| H39 | C22 | C23 | C24 | 83.7° | 66.6° |
| H39 | C22 | C23 | C25 | 37.0° | 53.4° |
| H39 | C22 | C23 | H40 | 156.7° | 173.5° |
| C24 | C23 | C25 | H40 | 120.1° | 120.0° |
| C23 | C24 | H41 | H42 | 120.0° | 120.0° |
| C23 | C24 | H41 | H43 | 120.0° | 120.0° |
| C23 | C24 | H42 | H43 | 120.0° | 119.9° |
| C24 | C23 | C25 | O9 | 73.4° | 120.0° |
| C24 | C23 | C25 | N5 | 107.1° | 60.0° |
| C25 | C23 | C24 | H41 | 59.8° | 55.1° |
| C25 | C23 | C24 | H42 | 179.8° | 65.0° |
| C25 | C23 | C24 | H43 | 60.2° | 175.1° |
| C23 | C25 | O9 | N5 | 179.5° | 180.0° |
| C23 | C25 | N5 | C26 | 176.0° | 180.0° |
| C23 | C25 | N5 | H44 | 4.0° | 0.0° |
| H40 | C23 | C24 | H41 | 60.3° | 175.1° |
| H40 | C23 | C24 | H42 | 59.7° | 55.0° |
| H40 | C23 | C24 | H43 | 179.7° | 64.9° |
| H40 | C23 | C25 | O9 | 166.5° | 120.0° |
| H40 | C23 | C25 | N5 | 13.0° | 60.0° |
| H41 | C24 | H42 | H43 | 120.0° | 120.1° |
| O9 | C25 | N5 | C26 | 4.5° | 0.0° |
| O9 | C25 | N5 | H44 | 175.5° | 180.0° |
| C26 | N5 | H44 | C25 | 180.0° | 179.9° |
| N5 | C26 | C27 | C28 | 121.7° | 119.9° |
| N5 | C26 | C27 | H45 | 119.8° | 120.0° |
| N5 | C26 | C28 | H45 | 120.8° | 120.0° |
| N5 | C26 | C27 | O10 | 29.1° | 10.7° |
| N5 | C26 | C28 | C29 | 67.8° | 63.5° |
| N5 | C26 | C28 | C30 | 169.4° | 56.5° |
| N5 | C26 | C28 | H46 | 51.0° | 176.5° |
| N5 | C26 | C27 | N6 | 150.1° | 169.3° |
| H44 | N5 | C26 | C27 | 108.9° | 24.9° |
| H44 | N5 | C26 | C28 | 11.8° | 95.0° |
| H44 | N5 | C26 | H45 | 132.0° | 145.0° |
| C27 | C26 | C28 | H45 | 118.5° | 120.0° |
| C26 | C27 | O10 | N6 | 179.2° | 180.0° |
| C27 | C26 | C28 | C29 | 52.9° | 176.5° |
| C27 | C26 | C28 | C30 | 69.9° | 63.5° |
| C27 | C26 | C28 | H46 | 171.6° | 56.5° |
| C26 | C27 | N6 | C31 | 179.1° | 175.6° |
| C26 | C27 | N6 | H53 | 1.0° | 4.3° |
| C27 | C26 | N5 | C25 | 71.1° | 155.0° |
| C28 | C26 | C27 | O10 | 92.5° | 109.2° |
| C26 | C28 | C29 | C30 | 122.0° | 120.0° |
| C26 | C28 | C29 | H46 | 118.6° | 120.0° |
| C26 | C28 | C30 | H46 | 118.5° | 120.0° |
| C26 | C28 | C29 | H47 | 180.0° | 60.0° |
| C26 | C28 | C29 | H48 | 60.0° | 179.9° |
| C26 | C28 | C29 | H49 | 60.0° | 60.0° |
| C26 | C28 | C30 | H50 | 180.0° | 55.6° |
| C26 | C28 | C30 | H51 | 60.0° | 175.6° |
| C26 | C28 | C30 | H52 | 60.0° | 64.4° |
| C28 | C26 | N5 | C25 | 168.2° | 85.0° |
| C28 | C26 | C27 | N6 | 88.2° | 70.8° |
| H45 | C26 | C27 | O10 | 149.0° | 130.7° |
| H45 | C26 | C28 | C29 | 171.4° | 56.5° |
| H45 | C26 | C28 | C30 | 48.6° | 176.5° |
| H45 | C26 | C28 | H46 | 69.9° | 63.5° |
| H45 | C26 | N5 | C25 | 48.0° | 35.0° |
| H45 | C26 | C27 | N6 | 30.3° | 49.3° |
| O10 | C27 | N6 | C31 | 1.7° | 4.4° |
| O10 | C27 | N6 | H53 | 178.3° | 175.7° |
| C29 | C28 | C30 | H46 | 119.6° | 120.0° |
| C28 | C29 | H47 | H48 | 120.0° | 120.0° |
| C28 | C29 | H47 | H49 | 120.0° | 120.0° |
| C28 | C29 | H48 | H49 | 120.0° | 119.9° |
| C29 | C28 | C30 | H50 | 58.1° | 175.6° |
| C29 | C28 | C30 | H51 | 61.9° | 64.4° |
| C29 | C28 | C30 | H52 | 178.1° | 55.6° |
| C30 | C28 | C29 | H47 | 58.0° | 60.0° |
| C30 | C28 | C29 | H48 | 178.0° | 60.0° |
| C30 | C28 | C29 | H49 | 62.1° | 180.0° |
| C28 | C30 | H50 | H51 | 120.0° | 120.0° |
| C28 | C30 | H50 | H52 | 120.0° | 120.0° |
| C28 | C30 | H51 | H52 | 120.0° | 120.0° |
| H46 | C28 | C29 | H47 | 61.4° | 179.9° |
| H46 | C28 | C29 | H48 | 58.6° | 59.9° |
| H46 | C28 | C29 | H49 | 178.5° | 60.1° |
| H46 | C28 | C30 | H50 | 61.5° | 64.5° |
| H46 | C28 | C30 | H51 | 178.5° | 55.5° |
| H46 | C28 | C30 | H52 | 58.4° | 175.5° |
| H47 | C29 | H48 | H49 | 120.0° | 120.0° |
| H50 | C30 | H51 | H52 | 120.0° | 120.0° |
| C31 | N6 | H53 | C27 | 180.0° | 179.9° |
| N6 | C31 | C32 | C33 | 120.5° | 120.0° |
| N6 | C31 | C32 | H54 | 119.9° | 120.0° |
| N6 | C31 | C33 | H54 | 122.0° | 120.1° |
| N6 | C31 | C32 | O11 | 30.5° | 0.0° |
| N6 | C31 | C33 | C34 | 50.3° | 65.0° |
| N6 | C31 | C33 | H55 | 70.4° | 54.9° |
| N6 | C31 | C33 | H56 | 171.0° | 175.0° |
| N6 | C31 | C32 | N7 | 148.8° | 180.0° |
| H53 | N6 | C31 | C32 | 96.9° | 24.9° |
| H53 | N6 | C31 | C33 | 22.3° | 95.0° |
| H53 | N6 | C31 | H54 | 143.6° | 144.9° |
| C32 | C31 | C33 | H54 | 119.8° | 119.9° |
| C31 | C32 | O11 | N7 | 179.2° | 180.0° |
| C32 | C31 | C33 | C34 | 168.6° | 175.0° |
| C32 | C31 | C33 | H55 | 47.9° | 65.1° |
| C32 | C31 | C33 | H56 | 70.7° | 55.0° |
| C31 | C32 | N7 | C36 | 178.5° | 180.0° |
| C31 | C32 | N7 | H60 | 1.4° | 0.0° |
| C32 | C31 | N6 | C27 | 83.1° | 155.0° |
| C33 | C31 | C32 | O11 | 90.0° | 120.0° |
| C31 | C33 | C34 | H55 | 120.7° | 120.0° |
| C31 | C33 | C34 | H56 | 120.7° | 120.0° |
| C31 | C33 | H55 | H56 | 117.8° | 120.0° |
| C31 | C33 | C34 | C35 | 171.0° | 180.0° |
| C31 | C33 | C34 | H57 | 50.4° | 60.0° |
| C31 | C33 | C34 | H58 | 68.4° | 60.0° |
| C33 | C31 | N6 | C27 | 157.6° | 85.0° |
| C33 | C31 | C32 | N7 | 90.7° | 60.0° |
| H54 | C31 | C32 | O11 | 150.4° | 120.0° |
| H54 | C31 | C33 | C34 | 71.7° | 55.0° |
| H54 | C31 | C33 | H55 | 167.7° | 175.0° |
| H54 | C31 | C33 | H56 | 49.0° | 65.0° |
| H54 | C31 | N6 | C27 | 36.3° | 35.0° |
| H54 | C31 | C32 | N7 | 28.9° | 60.0° |
| O11 | C32 | N7 | C36 | 2.2° | 0.0° |
| O11 | C32 | N7 | H60 | 177.8° | 180.0° |
| C34 | C33 | H55 | H56 | 117.8° | 120.0° |
| C33 | C34 | C35 | H57 | 120.7° | 120.1° |
| C33 | C34 | C35 | H58 | 120.6° | 119.9° |
| C33 | C34 | H57 | H58 | 118.0° | 120.0° |
| C33 | C34 | C35 | O12 | 49.1° | 0.0° |
| C33 | C34 | C35 | O13 | 131.6° | 180.0° |
| H55 | C33 | C34 | C35 | 68.3° | 60.0° |
| H55 | C33 | C34 | H57 | 171.0° | 179.9° |
| H55 | C33 | C34 | H58 | 52.3° | 59.9° |
| H56 | C33 | C34 | C35 | 50.3° | 60.0° |
| H56 | C33 | C34 | H57 | 70.4° | 60.1° |
| H56 | C33 | C34 | H58 | 170.9° | 180.0° |
| C35 | C34 | H57 | H58 | 118.0° | 120.0° |
| C34 | C35 | O12 | O13 | 179.3° | 180.0° |
| C34 | C35 | O13 | H59 | 179.3° | 180.0° |
| H57 | C34 | C35 | O12 | 169.7° | 120.0° |
| H57 | C34 | C35 | O13 | 10.9° | 59.9° |
| H58 | C34 | C35 | O12 | 71.6° | 120.0° |
| H58 | C34 | C35 | O13 | 107.8° | 60.1° |
| O12 | C35 | O13 | H59 | 0.0° | 0.0° |
| C36 | N7 | H60 | C32 | 180.0° | 180.0° |
| N7 | C36 | C37 | C38 | 122.5° | 120.0° |
| N7 | C36 | C37 | H61 | 119.5° | 120.0° |
| N7 | C36 | C38 | H61 | 119.5° | 120.0° |
| N7 | C36 | C37 | O14 | 119.3° | 0.0° |
| N7 | C36 | C37 | O15 | 60.0° | 180.0° |
| N7 | C36 | C38 | C39 | 170.0° | 65.0° |
| N7 | C36 | C38 | H62 | 49.4° | 55.0° |
| N7 | C36 | C38 | H63 | 69.3° | 175.0° |
| H60 | N7 | C36 | C37 | 57.5° | 95.0° |
| H60 | N7 | C36 | C38 | 64.6° | 25.0° |
| H60 | N7 | C36 | H61 | 176.4° | 145.0° |
| C37 | C36 | C38 | H61 | 118.0° | 120.0° |
| C36 | C37 | O14 | O15 | 179.3° | 180.0° |
| C37 | C36 | C38 | C39 | 67.5° | 175.0° |
| C37 | C36 | C38 | H62 | 171.8° | 65.0° |
| C37 | C36 | C38 | H63 | 53.1° | 55.0° |
| C36 | C37 | O15 | H69 | 179.3° | 180.0° |
| C37 | C36 | N7 | C32 | 122.5° | 85.0° |
| C38 | C36 | C37 | O14 | 118.2° | 120.0° |
| C38 | C36 | C37 | O15 | 62.5° | 60.0° |
| C36 | C38 | C39 | H62 | 120.6° | 120.0° |
| C36 | C38 | C39 | H63 | 120.7° | 120.0° |
| C36 | C38 | H62 | H63 | 118.0° | 120.0° |
| C36 | C38 | C39 | C40 | 55.4° | 90.0° |
| C36 | C38 | C39 | C41 | 125.7° | 90.3° |
| C38 | C36 | N7 | C32 | 115.4° | 155.0° |
| H61 | C36 | C37 | O14 | 0.1° | 120.0° |
| H61 | C36 | C37 | O15 | 179.5° | 60.0° |
| H61 | C36 | C38 | C39 | 50.5° | 55.0° |
| H61 | C36 | C38 | H62 | 70.1° | 175.0° |
| H61 | C36 | C38 | H63 | 171.2° | 65.0° |
| H61 | C36 | N7 | C32 | 3.6° | 35.0° |
| O14 | C37 | O15 | H69 | 0.0° | 0.0° |
| C39 | C38 | H62 | H63 | 118.1° | 120.0° |
| C38 | C39 | C40 | C41 | 179.0° | 179.7° |
| C38 | C39 | C40 | C42 | 178.8° | 180.0° |
| C38 | C39 | C40 | H64 | 1.2° | 0.1° |
| C38 | C39 | C41 | C43 | 178.8° | 180.0° |
| C38 | C39 | C41 | H65 | 1.2° | 0.0° |
| H62 | C38 | C39 | C40 | 65.2° | 30.0° |
| H62 | C38 | C39 | C41 | 113.7° | 149.7° |
| H63 | C38 | C39 | C40 | 176.1° | 150.0° |
| H63 | C38 | C39 | C41 | 5.0° | 29.7° |
| C39 | C40 | C42 | H64 | 180.0° | 179.9° |
| C40 | C39 | C41 | C43 | 0.2° | 0.3° |
| C40 | C39 | C41 | H65 | 179.8° | 179.7° |
| C39 | C40 | C42 | C44 | 0.1° | 0.1° |
| C39 | C40 | C42 | H66 | 179.9° | 180.0° |
| C41 | C39 | C40 | C42 | 0.2° | 0.3° |
| C41 | C39 | C40 | H64 | 179.8° | 179.8° |
| C39 | C41 | C43 | H65 | 180.0° | 180.0° |
| C39 | C41 | C43 | C44 | 0.1° | 0.0° |
| C39 | C41 | C43 | H67 | 179.9° | 180.0° |
| C40 | C42 | C44 | H66 | 180.0° | 179.9° |
| C40 | C42 | C44 | C43 | 0.0° | 0.2° |
| C40 | C42 | C44 | H68 | 180.0° | 180.0° |
| H64 | C40 | C42 | C44 | 179.9° | 180.0° |
| H64 | C40 | C42 | H66 | 0.1° | 0.1° |
| C41 | C43 | C44 | C42 | 0.0° | 0.2° |
| C41 | C43 | C44 | H67 | 180.0° | 179.9° |
| C41 | C43 | C44 | H68 | 180.0° | 180.0° |
| H65 | C41 | C43 | C44 | 179.9° | 180.0° |
| H65 | C41 | C43 | H67 | 0.1° | 0.1° |
| C42 | C44 | C43 | H68 | 180.0° | 179.8° |
| C42 | C44 | C43 | H67 | 180.0° | 179.7° |
| H66 | C42 | C44 | C43 | 180.0° | 179.7° |
| H66 | C42 | C44 | H68 | 0.0° | 0.1° |
| H67 | C43 | C44 | H68 | 0.0° | 0.1° |
