A1AOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.52Å | 1.52Å | |
| C6 | C7 | sing | 1.52Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O2 | sing | 1.34Å | 1.33Å | |
| O2 | C9 | sing | 1.45Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C20 | sing | 1.43Å | 1.42Å | |
| C17 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C25 | sing | 1.46Å | 1.46Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C8 | O4 | doub | 1.21Å | 1.20Å | |
| C7 | N4 | sing | 1.47Å | 1.46Å | |
| C3 | O5 | doub | 1.21Å | 1.22Å | |
| C2 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.48Å | 1.49Å | |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.41Å | 1.41Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.37Å | 1.38Å | Aromatic |
| C30 | C37 | sing | 1.39Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C38 | O6 | sing | 1.36Å | 1.39Å | |
| C38 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C40 | sing | 1.51Å | 1.55Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.53Å | |
| C40 | N5 | sing | 1.46Å | 1.47Å | |
| N5 | C44 | sing | 1.46Å | 1.46Å | |
| N5 | C45 | sing | 1.35Å | 1.34Å | |
| C45 | C46 | sing | 1.51Å | 1.51Å | |
| C46 | C47 | sing | 1.55Å | 1.54Å | |
| C47 | C48 | sing | 1.54Å | 1.53Å | |
| C48 | N6 | sing | 1.47Å | 1.47Å | |
| N6 | C49 | sing | 1.35Å | 1.33Å | |
| C49 | C50 | sing | 1.51Å | 1.51Å | |
| C50 | C51 | sing | 1.53Å | 1.51Å | |
| C49 | O7 | doub | 1.21Å | 1.23Å | |
| N6 | C52 | sing | 1.47Å | 1.47Å | |
| C45 | O8 | doub | 1.21Å | 1.23Å | |
| N2 | N4 | sing | 1.37Å | 1.39Å | |
| C14 | C33 | sing | 1.46Å | 1.43Å | Aromatic |
| C16 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C36 | doub | 1.40Å | 1.41Å | Aromatic |
| C46 | C52 | sing | 1.55Å | 1.53Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.08Å | 1.08Å | |
| C22 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.08Å | 1.08Å | |
| C32 | H40 | sing | 1.08Å | 1.08Å | |
| C35 | H41 | sing | 1.08Å | 1.08Å | |
| C36 | H42 | sing | 1.08Å | 1.08Å | |
| C37 | H43 | sing | 1.08Å | 1.08Å | |
| C39 | H45 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C41 | H47 | sing | 1.09Å | 1.10Å | |
| C42 | H48 | sing | 1.09Å | 1.10Å | |
| C42 | H49 | sing | 1.09Å | 1.10Å | |
| C42 | H50 | sing | 1.09Å | 1.10Å | |
| C43 | H51 | sing | 1.09Å | 1.10Å | |
| C43 | H53 | sing | 1.09Å | 1.10Å | |
| C43 | H52 | sing | 1.09Å | 1.10Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | H55 | sing | 1.09Å | 1.10Å | |
| C44 | H54 | sing | 1.09Å | 1.10Å | |
| C46 | H57 | sing | 1.09Å | 1.10Å | |
| C47 | H59 | sing | 1.09Å | 1.10Å | |
| C47 | H58 | sing | 1.09Å | 1.10Å | |
| C48 | H61 | sing | 1.09Å | 1.10Å | |
| C48 | H60 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | H62 | sing | 1.09Å | 1.10Å | |
| C51 | H66 | sing | 1.09Å | 1.10Å | |
| C51 | H65 | sing | 1.09Å | 1.10Å | |
| C51 | H64 | sing | 1.09Å | 1.10Å | |
| C52 | H67 | sing | 1.09Å | 1.10Å | |
| C52 | H68 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H36 | sing | 1.01Å | 1.00Å | |
| O6 | H44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 123.2° | 120.0° |
| O1 | C1 | C40 | 120.0° | 120.0° |
| C1 | N1 | C2 | 121.2° | 120.0° |
| N1 | C1 | C40 | 116.8° | 120.0° |
| C1 | N1 | H1 | 119.4° | 120.0° |
| N1 | C2 | C3 | 112.3° | 109.4° |
| N1 | C2 | C27 | 111.6° | 109.5° |
| N1 | C2 | H2 | 109.0° | 109.4° |
| C2 | N1 | H1 | 119.4° | 120.0° |
| C2 | C3 | N2 | 116.9° | 119.4° |
| C2 | C3 | O5 | 121.9° | 120.3° |
| C3 | C2 | C27 | 107.9° | 109.6° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C3 | N2 | C4 | 123.5° | 121.0° |
| N2 | C3 | O5 | 121.2° | 120.3° |
| C3 | N2 | N4 | 120.3° | 119.6° |
| N2 | C4 | C5 | 108.6° | 108.5° |
| C4 | N2 | N4 | 116.2° | 119.4° |
| N2 | C4 | H4 | 109.7° | 109.7° |
| N2 | C4 | H3 | 109.7° | 109.8° |
| C4 | C5 | C6 | 109.5° | 111.2° |
| C5 | C4 | H4 | 109.7° | 109.6° |
| C5 | C4 | H3 | 109.7° | 109.6° |
| C4 | C5 | H6 | 109.5° | 109.1° |
| C4 | C5 | H5 | 109.5° | 109.1° |
| C5 | C6 | C7 | 110.6° | 111.7° |
| C6 | C5 | H6 | 109.5° | 109.1° |
| C6 | C5 | H5 | 109.5° | 109.1° |
| C5 | C6 | H8 | 109.2° | 109.0° |
| C5 | C6 | H7 | 109.2° | 109.0° |
| C6 | C7 | C8 | 109.0° | 110.2° |
| C6 | C7 | N4 | 109.5° | 109.8° |
| C7 | C6 | H8 | 109.2° | 109.1° |
| C7 | C6 | H7 | 109.2° | 109.0° |
| C6 | C7 | H9 | 109.4° | 109.6° |
| C7 | C8 | O2 | 110.9° | 119.2° |
| C7 | C8 | O4 | 123.8° | 120.4° |
| C8 | C7 | N4 | 108.8° | 109.1° |
| C8 | C7 | H9 | 109.6° | 109.1° |
| C8 | O2 | C9 | 116.2° | 117.5° |
| O2 | C8 | O4 | 125.3° | 120.4° |
| O2 | C9 | C10 | 106.7° | 109.3° |
| O2 | C9 | H10 | 110.1° | 109.5° |
| O2 | C9 | H11 | 110.2° | 109.6° |
| C9 | C10 | C11 | 109.7° | 109.5° |
| C9 | C10 | C12 | 108.9° | 109.5° |
| C9 | C10 | C13 | 110.5° | 109.4° |
| C10 | C9 | H10 | 110.1° | 109.5° |
| C10 | C9 | H11 | 110.1° | 109.5° |
| C11 | C10 | C12 | 109.2° | 109.5° |
| C11 | C10 | C13 | 111.6° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.4° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C12 | C10 | C13 | 106.9° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C10 | C12 | H15 | 109.5° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C13 | C14 | 119.8° | 109.8° |
| C10 | C13 | H19 | 106.8° | 109.4° |
| C10 | C13 | H18 | 106.8° | 109.4° |
| C13 | C14 | C15 | 127.0° | 126.5° |
| C13 | C14 | C33 | 126.2° | 126.6° |
| C14 | C13 | H19 | 106.8° | 109.4° |
| C14 | C13 | H18 | 106.8° | 109.4° |
| C14 | C15 | C16 | 128.8° | 125.2° |
| C14 | C15 | N3 | 109.3° | 109.6° |
| C15 | C14 | C33 | 106.7° | 106.9° |
| C15 | C16 | C17 | 120.7° | 120.2° |
| C16 | C15 | N3 | 121.9° | 125.2° |
| C15 | C16 | C24 | 119.8° | 120.1° |
| C16 | C17 | C18 | 122.7° | 120.0° |
| C16 | C17 | C21 | 117.7° | 119.9° |
| C17 | C16 | C24 | 119.5° | 119.7° |
| C17 | C18 | C19 | 117.5° | 109.5° |
| C18 | C17 | C21 | 119.6° | 120.1° |
| C17 | C18 | H20 | 107.4° | 109.4° |
| C17 | C18 | H21 | 107.4° | 109.5° |
| C18 | C19 | O3 | 115.4° | 109.5° |
| C19 | C18 | H20 | 107.4° | 109.5° |
| C19 | C18 | H21 | 107.4° | 109.5° |
| C18 | C19 | H22 | 108.0° | 109.5° |
| C18 | C19 | H23 | 108.0° | 109.5° |
| C19 | O3 | C20 | 117.6° | 114.0° |
| O3 | C19 | H22 | 108.0° | 109.4° |
| O3 | C19 | H23 | 108.0° | 109.5° |
| O3 | C20 | H26 | 109.5° | 109.5° |
| O3 | C20 | H25 | 109.4° | 109.4° |
| O3 | C20 | H24 | 109.4° | 109.4° |
| C17 | C21 | C22 | 122.0° | 120.1° |
| C17 | C21 | H27 | 119.0° | 119.9° |
| C21 | C22 | C23 | 120.1° | 120.3° |
| C22 | C21 | H27 | 119.0° | 119.9° |
| C21 | C22 | H28 | 120.0° | 119.8° |
| C22 | C23 | C24 | 119.7° | 120.2° |
| C23 | C22 | H28 | 120.0° | 119.9° |
| C22 | C23 | H29 | 120.2° | 119.9° |
| C23 | C24 | C16 | 121.1° | 119.8° |
| C24 | C23 | H29 | 120.2° | 119.9° |
| C23 | C24 | H30 | 119.4° | 120.2° |
| C15 | N3 | C25 | 127.9° | 125.1° |
| C15 | N3 | C34 | 108.6° | 109.8° |
| N3 | C25 | C26 | 110.4° | 109.5° |
| C25 | N3 | C34 | 123.5° | 125.1° |
| N3 | C25 | H31 | 109.3° | 109.5° |
| N3 | C25 | H32 | 109.2° | 109.5° |
| C26 | C25 | H31 | 109.2° | 109.5° |
| C26 | C25 | H32 | 109.3° | 109.5° |
| C25 | C26 | H33 | 109.5° | 109.4° |
| C25 | C26 | H35 | 109.5° | 109.5° |
| C25 | C26 | H34 | 109.5° | 109.4° |
| C7 | N4 | N2 | 114.1° | 110.4° |
| N4 | C7 | H9 | 110.5° | 109.1° |
| C7 | N4 | H36 | 108.3° | 111.0° |
| C2 | C27 | C28 | 112.7° | 109.4° |
| C27 | C2 | H2 | 107.8° | 109.5° |
| C2 | C27 | H38 | 108.7° | 109.5° |
| C2 | C27 | H37 | 108.7° | 109.5° |
| C27 | C28 | C29 | 120.3° | 120.0° |
| C27 | C28 | C39 | 120.6° | 119.8° |
| C28 | C27 | H38 | 108.7° | 109.5° |
| C28 | C27 | H37 | 108.7° | 109.5° |
| C28 | C29 | C30 | 121.5° | 120.0° |
| C29 | C28 | C39 | 119.0° | 120.2° |
| C28 | C29 | H39 | 119.2° | 120.1° |
| C29 | C30 | C31 | 120.3° | 120.3° |
| C29 | C30 | C37 | 118.4° | 119.8° |
| C30 | C29 | H39 | 119.2° | 119.9° |
| C30 | C31 | C32 | 120.7° | 120.3° |
| C31 | C30 | C37 | 121.0° | 119.9° |
| C30 | C31 | C36 | 119.9° | 119.6° |
| C31 | C32 | C33 | 119.8° | 119.4° |
| C32 | C31 | C36 | 119.2° | 120.1° |
| C31 | C32 | H40 | 120.1° | 120.3° |
| C32 | C33 | C34 | 118.7° | 119.9° |
| C32 | C33 | C14 | 133.9° | 133.8° |
| C33 | C32 | H40 | 120.1° | 120.3° |
| C33 | C34 | C35 | 122.4° | 119.6° |
| C34 | C33 | C14 | 107.4° | 106.3° |
| C33 | C34 | N3 | 108.0° | 107.4° |
| C34 | C35 | C36 | 117.4° | 120.2° |
| C35 | C34 | N3 | 129.6° | 133.0° |
| C34 | C35 | H41 | 121.3° | 119.9° |
| C35 | C36 | C31 | 122.5° | 120.8° |
| C36 | C35 | H41 | 121.3° | 120.0° |
| C35 | C36 | H42 | 118.8° | 119.6° |
| C30 | C37 | C38 | 120.4° | 119.8° |
| C30 | C37 | H43 | 119.8° | 120.1° |
| C37 | C38 | O6 | 120.9° | 120.0° |
| C37 | C38 | C39 | 120.0° | 120.0° |
| C38 | C37 | H43 | 119.8° | 120.0° |
| O6 | C38 | C39 | 119.0° | 120.0° |
| C38 | O6 | H44 | 109.5° | 114.0° |
| C38 | C39 | C28 | 120.5° | 120.2° |
| C38 | C39 | H45 | 119.7° | 119.9° |
| C1 | C40 | C41 | 112.1° | 109.4° |
| C1 | C40 | N5 | 106.5° | 109.5° |
| C1 | C40 | H46 | 107.0° | 109.5° |
| C40 | C41 | C42 | 107.5° | 109.4° |
| C40 | C41 | C43 | 112.7° | 109.5° |
| C41 | C40 | N5 | 115.8° | 109.4° |
| C41 | C40 | H46 | 107.1° | 109.4° |
| C40 | C41 | H47 | 108.7° | 109.5° |
| C42 | C41 | C43 | 110.0° | 109.5° |
| C42 | C41 | H47 | 109.0° | 109.5° |
| C41 | C42 | H48 | 109.5° | 109.5° |
| C41 | C42 | H49 | 109.4° | 109.5° |
| C41 | C42 | H50 | 109.5° | 109.5° |
| C43 | C41 | H47 | 108.9° | 109.5° |
| C41 | C43 | H51 | 109.5° | 109.5° |
| C41 | C43 | H53 | 109.4° | 109.5° |
| C41 | C43 | H52 | 109.5° | 109.5° |
| C40 | N5 | C44 | 117.7° | 120.0° |
| C40 | N5 | C45 | 117.3° | 120.0° |
| N5 | C40 | H46 | 107.9° | 109.5° |
| C44 | N5 | C45 | 124.9° | 120.0° |
| N5 | C44 | H56 | 109.5° | 109.5° |
| N5 | C44 | H55 | 109.5° | 109.5° |
| N5 | C44 | H54 | 109.5° | 109.5° |
| N5 | C45 | C46 | 117.4° | 120.0° |
| N5 | C45 | O8 | 120.3° | 120.0° |
| C45 | C46 | C47 | 114.0° | 111.0° |
| C46 | C45 | O8 | 122.4° | 120.0° |
| C45 | C46 | C52 | 113.6° | 111.0° |
| C45 | C46 | H57 | 109.6° | 110.9° |
| C46 | C47 | C48 | 100.7° | 103.0° |
| C47 | C46 | C52 | 100.8° | 101.5° |
| C47 | C46 | H57 | 109.1° | 111.0° |
| C46 | C47 | H59 | 111.7° | 110.7° |
| C46 | C47 | H58 | 111.6° | 110.7° |
| C47 | C48 | N6 | 103.4° | 107.3° |
| C48 | C47 | H59 | 111.6° | 110.8° |
| C48 | C47 | H58 | 111.6° | 110.7° |
| C47 | C48 | H61 | 111.0° | 109.8° |
| C47 | C48 | H60 | 111.0° | 109.9° |
| C48 | N6 | C49 | 123.8° | 125.7° |
| C48 | N6 | C52 | 110.8° | 108.7° |
| N6 | C48 | H61 | 111.0° | 109.8° |
| N6 | C48 | H60 | 111.0° | 109.9° |
| N6 | C49 | C50 | 119.0° | 120.0° |
| N6 | C49 | O7 | 119.3° | 120.0° |
| C49 | N6 | C52 | 125.4° | 125.6° |
| C49 | C50 | C51 | 112.0° | 109.5° |
| C50 | C49 | O7 | 121.6° | 120.0° |
| C49 | C50 | H63 | 108.8° | 109.5° |
| C49 | C50 | H62 | 108.9° | 109.5° |
| C51 | C50 | H63 | 108.9° | 109.4° |
| C51 | C50 | H62 | 108.8° | 109.5° |
| C50 | C51 | H66 | 109.5° | 109.5° |
| C50 | C51 | H65 | 109.4° | 109.4° |
| C50 | C51 | H64 | 109.5° | 109.5° |
| N6 | C52 | C46 | 101.8° | 104.8° |
| N6 | C52 | H67 | 111.3° | 110.4° |
| N6 | C52 | H68 | 111.4° | 110.5° |
| N2 | N4 | H36 | 108.3° | 111.0° |
| C16 | C24 | H30 | 119.4° | 120.0° |
| C28 | C39 | H45 | 119.8° | 119.9° |
| C31 | C36 | H42 | 118.8° | 119.6° |
| C52 | C46 | H57 | 109.3° | 111.0° |
| C46 | C52 | H67 | 111.4° | 110.3° |
| C46 | C52 | H68 | 111.4° | 110.3° |
| H14 | C11 | H12 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.4° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H17 | C12 | H15 | 109.5° | 109.5° |
| H17 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H19 | C13 | H18 | 109.5° | 109.4° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.4° | 109.4° |
| H26 | C20 | H25 | 109.5° | 109.5° |
| H26 | C20 | H24 | 109.5° | 109.5° |
| H25 | C20 | H24 | 109.5° | 109.5° |
| H31 | C25 | H32 | 109.5° | 109.5° |
| H33 | C26 | H35 | 109.5° | 109.5° |
| H33 | C26 | H34 | 109.5° | 109.4° |
| H35 | C26 | H34 | 109.4° | 109.5° |
| H38 | C27 | H37 | 109.5° | 109.5° |
| H4 | C4 | H3 | 109.5° | 109.6° |
| H48 | C42 | H49 | 109.5° | 109.4° |
| H48 | C42 | H50 | 109.5° | 109.5° |
| H49 | C42 | H50 | 109.5° | 109.4° |
| H51 | C43 | H53 | 109.5° | 109.5° |
| H51 | C43 | H52 | 109.5° | 109.4° |
| H53 | C43 | H52 | 109.5° | 109.5° |
| H56 | C44 | H55 | 109.5° | 109.4° |
| H56 | C44 | H54 | 109.5° | 109.5° |
| H55 | C44 | H54 | 109.5° | 109.5° |
| H59 | C47 | H58 | 109.5° | 110.7° |
| H61 | C48 | H60 | 109.5° | 110.0° |
| H6 | C5 | H5 | 109.5° | 109.1° |
| H63 | C50 | H62 | 109.5° | 109.5° |
| H66 | C51 | H65 | 109.5° | 109.4° |
| H66 | C51 | H64 | 109.4° | 109.5° |
| H65 | C51 | H64 | 109.5° | 109.5° |
| H67 | C52 | H68 | 109.4° | 110.3° |
| H8 | C6 | H7 | 109.5° | 109.0° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C40 | 179.7° | 179.8° |
| O1 | C1 | N1 | C2 | 7.8° | 3.7° |
| O1 | C1 | C40 | C41 | 56.7° | 114.9° |
| O1 | C1 | C40 | N5 | 70.9° | 5.0° |
| O1 | C1 | C40 | H46 | 173.9° | 125.1° |
| O1 | C1 | N1 | H1 | 172.2° | 176.3° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 111.3° | 63.2° |
| C1 | N1 | C2 | C27 | 127.3° | 56.9° |
| N1 | C1 | C40 | C41 | 123.6° | 64.8° |
| N1 | C1 | C40 | N5 | 108.8° | 175.2° |
| C1 | N1 | C2 | H2 | 8.3° | 176.8° |
| N1 | C1 | C40 | H46 | 6.4° | 55.1° |
| N1 | C2 | C3 | C27 | 123.5° | 120.0° |
| N1 | C2 | C3 | H2 | 120.2° | 119.8° |
| N1 | C2 | C3 | N2 | 157.2° | 56.4° |
| N1 | C2 | C3 | O5 | 22.6° | 123.8° |
| N1 | C2 | C27 | H2 | 119.7° | 119.9° |
| N1 | C2 | C27 | C28 | 88.3° | 85.1° |
| C2 | N1 | C1 | C40 | 171.9° | 176.1° |
| N1 | C2 | C27 | H38 | 32.2° | 34.9° |
| N1 | C2 | C27 | H37 | 151.2° | 155.0° |
| C2 | C3 | N2 | O5 | 179.8° | 179.9° |
| C2 | C3 | N2 | C4 | 178.4° | 179.1° |
| C3 | C2 | C27 | H2 | 116.4° | 120.1° |
| C3 | C2 | C27 | C28 | 147.8° | 154.9° |
| C2 | C3 | N2 | N4 | 2.3° | 0.6° |
| C3 | C2 | C27 | H38 | 91.7° | 85.1° |
| C3 | C2 | C27 | H37 | 27.3° | 35.0° |
| C3 | C2 | N1 | H1 | 68.7° | 116.8° |
| C3 | N2 | C4 | N4 | 179.3° | 179.7° |
| C3 | N2 | C4 | C5 | 125.3° | 151.9° |
| C3 | N2 | N4 | C7 | 124.8° | 147.6° |
| N2 | C3 | C2 | C27 | 79.3° | 176.4° |
| N2 | C3 | C2 | H2 | 37.0° | 63.5° |
| C3 | N2 | C4 | H4 | 5.4° | 32.2° |
| C3 | N2 | C4 | H3 | 114.9° | 88.4° |
| C3 | N2 | N4 | H36 | 4.1° | 24.1° |
| N2 | C4 | C5 | H4 | 119.9° | 119.8° |
| N2 | C4 | C5 | H3 | 119.9° | 119.9° |
| N2 | C4 | C5 | C6 | 54.6° | 56.7° |
| C4 | N2 | N4 | C7 | 54.5° | 32.1° |
| C4 | N2 | C3 | O5 | 1.4° | 0.8° |
| N2 | C4 | H4 | H3 | 120.4° | 120.6° |
| N2 | C4 | C5 | H6 | 65.4° | 177.2° |
| N2 | C4 | C5 | H5 | 174.6° | 63.7° |
| C4 | N2 | N4 | H36 | 175.2° | 155.6° |
| C4 | C5 | C6 | H6 | 120.0° | 120.4° |
| C4 | C5 | C6 | H5 | 120.0° | 120.4° |
| C4 | C5 | C6 | C7 | 57.8° | 24.3° |
| C5 | C4 | N2 | N4 | 54.0° | 28.4° |
| C5 | C4 | H4 | H3 | 120.4° | 120.3° |
| C4 | C5 | H6 | H5 | 120.0° | 119.1° |
| C4 | C5 | C6 | H8 | 177.9° | 96.3° |
| C4 | C5 | C6 | H7 | 62.4° | 144.8° |
| C5 | C6 | C7 | H8 | 120.1° | 120.6° |
| C5 | C6 | C7 | H7 | 120.2° | 120.5° |
| C5 | C6 | C7 | C8 | 174.4° | 154.9° |
| C5 | C6 | C7 | N4 | 55.4° | 34.7° |
| C6 | C5 | C4 | H4 | 174.4° | 176.5° |
| C6 | C5 | C4 | H3 | 65.3° | 63.1° |
| C6 | C5 | H6 | H5 | 120.0° | 119.2° |
| C5 | C6 | H8 | H7 | 119.5° | 118.9° |
| C5 | C6 | C7 | H9 | 65.8° | 85.1° |
| C6 | C7 | C8 | N4 | 119.3° | 120.6° |
| C6 | C7 | C8 | H9 | 119.7° | 120.4° |
| C6 | C7 | C8 | O2 | 62.8° | 165.4° |
| C6 | C7 | C8 | O4 | 116.0° | 14.7° |
| C6 | C7 | N4 | H9 | 120.6° | 120.1° |
| C6 | C7 | N4 | N2 | 53.0° | 65.8° |
| C7 | C6 | C5 | H6 | 62.2° | 144.7° |
| C7 | C6 | C5 | H5 | 177.8° | 96.2° |
| C7 | C6 | H8 | H7 | 119.5° | 118.9° |
| C6 | C7 | N4 | H36 | 173.7° | 170.7° |
| C7 | C8 | O2 | O4 | 178.8° | 180.0° |
| C7 | C8 | O2 | C9 | 176.4° | 178.7° |
| C8 | C7 | N4 | H9 | 120.4° | 119.1° |
| C8 | C7 | N4 | N2 | 172.0° | 173.4° |
| C8 | C7 | C6 | H8 | 65.5° | 84.6° |
| C8 | C7 | C6 | H7 | 54.2° | 34.4° |
| C8 | C7 | N4 | H36 | 67.3° | 49.9° |
| C8 | O2 | C9 | C10 | 179.6° | 162.6° |
| O2 | C8 | C7 | N4 | 177.8° | 44.8° |
| O2 | C8 | C7 | H9 | 56.9° | 74.3° |
| C8 | O2 | C9 | H10 | 60.1° | 77.5° |
| C8 | O2 | C9 | H11 | 60.8° | 42.6° |
| O2 | C9 | C10 | H10 | 119.5° | 119.9° |
| O2 | C9 | C10 | H11 | 119.6° | 120.1° |
| O2 | C9 | C10 | C11 | 165.2° | 137.0° |
| O2 | C9 | C10 | C12 | 45.7° | 16.9° |
| O2 | C9 | C10 | C13 | 71.4° | 103.0° |
| C9 | O2 | C8 | O4 | 2.4° | 1.2° |
| O2 | C9 | H10 | H11 | 121.3° | 120.2° |
| C9 | C10 | C11 | C12 | 119.3° | 120.1° |
| C9 | C10 | C11 | C13 | 122.8° | 119.9° |
| C9 | C10 | C12 | C13 | 119.4° | 119.9° |
| C9 | C10 | C13 | C14 | 64.2° | 166.2° |
| C9 | C10 | C11 | H14 | 180.0° | 81.8° |
| C9 | C10 | C11 | H12 | 60.0° | 38.2° |
| C9 | C10 | C11 | H13 | 60.0° | 158.2° |
| C9 | C10 | C12 | H17 | 180.0° | 174.9° |
| C9 | C10 | C12 | H15 | 60.0° | 65.1° |
| C9 | C10 | C12 | H16 | 60.0° | 54.9° |
| C9 | C10 | C13 | H19 | 57.3° | 73.7° |
| C9 | C10 | C13 | H18 | 174.4° | 46.1° |
| C10 | C9 | H10 | H11 | 121.3° | 120.0° |
| C11 | C10 | C12 | C13 | 120.8° | 120.1° |
| C11 | C10 | C13 | C14 | 58.2° | 73.8° |
| C10 | C11 | H14 | H12 | 120.0° | 120.0° |
| C10 | C11 | H14 | H13 | 120.0° | 119.9° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C12 | H17 | 60.2° | 54.9° |
| C11 | C10 | C12 | H15 | 179.8° | 174.9° |
| C11 | C10 | C12 | H16 | 59.8° | 65.1° |
| C11 | C10 | C13 | H19 | 179.7° | 46.3° |
| C11 | C10 | C13 | H18 | 63.2° | 166.1° |
| C11 | C10 | C9 | H10 | 45.6° | 103.1° |
| C11 | C10 | C9 | H11 | 75.3° | 17.0° |
| C12 | C10 | C13 | C14 | 177.5° | 46.3° |
| C12 | C10 | C11 | H14 | 60.7° | 38.2° |
| C12 | C10 | C11 | H12 | 59.3° | 158.3° |
| C12 | C10 | C11 | H13 | 179.3° | 81.7° |
| C10 | C12 | H17 | H15 | 120.0° | 120.0° |
| C10 | C12 | H17 | H16 | 120.0° | 120.0° |
| C10 | C12 | H15 | H16 | 120.0° | 120.0° |
| C12 | C10 | C13 | H19 | 61.1° | 166.4° |
| C12 | C10 | C13 | H18 | 56.0° | 73.8° |
| C12 | C10 | C9 | H10 | 73.8° | 136.8° |
| C12 | C10 | C9 | H11 | 165.3° | 103.1° |
| C10 | C13 | C14 | H19 | 121.4° | 120.1° |
| C10 | C13 | C14 | H18 | 121.4° | 120.1° |
| C10 | C13 | C14 | C15 | 92.6° | 93.9° |
| C10 | C13 | C14 | C33 | 90.2° | 86.1° |
| C13 | C10 | C11 | H14 | 57.2° | 158.3° |
| C13 | C10 | C11 | H12 | 177.2° | 81.7° |
| C13 | C10 | C11 | H13 | 62.8° | 38.4° |
| C13 | C10 | C12 | H17 | 60.6° | 65.2° |
| C13 | C10 | C12 | H15 | 59.4° | 54.8° |
| C13 | C10 | C12 | H16 | 179.4° | 174.8° |
| C10 | C13 | H19 | H18 | 115.3° | 119.8° |
| C13 | C10 | C9 | H10 | 169.1° | 16.9° |
| C13 | C10 | C9 | H11 | 48.2° | 136.9° |
| C13 | C14 | C15 | C33 | 177.6° | 180.0° |
| C13 | C14 | C15 | C16 | 2.4° | 1.0° |
| C13 | C14 | C15 | N3 | 178.3° | 179.0° |
| C13 | C14 | C33 | C32 | 1.5° | 1.8° |
| C13 | C14 | C33 | C34 | 177.8° | 178.3° |
| C14 | C13 | H19 | H18 | 115.3° | 119.9° |
| C14 | C15 | C16 | N3 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 107.1° | 118.9° |
| C14 | C15 | N3 | C25 | 179.5° | 179.9° |
| C15 | C14 | C33 | C32 | 179.2° | 178.1° |
| C15 | C14 | C33 | C34 | 0.2° | 1.7° |
| C14 | C15 | C16 | C24 | 73.0° | 60.9° |
| C14 | C15 | N3 | C34 | 0.9° | 0.1° |
| C15 | C14 | C13 | H19 | 145.9° | 26.2° |
| C15 | C14 | C13 | H18 | 28.8° | 146.0° |
| C15 | C16 | C17 | C24 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | C21 | 179.3° | 180.0° |
| C15 | C16 | C24 | C23 | 179.8° | 179.7° |
| C16 | C15 | N3 | C25 | 1.1° | 0.0° |
| C16 | C15 | C14 | C33 | 179.9° | 179.0° |
| C16 | C15 | N3 | C34 | 179.8° | 179.9° |
| C15 | C16 | C24 | H30 | 0.2° | 0.1° |
| C16 | C17 | C18 | C21 | 178.8° | 179.9° |
| C16 | C17 | C18 | C19 | 150.8° | 90.2° |
| C16 | C17 | C21 | C22 | 0.6° | 0.1° |
| C17 | C16 | C24 | C23 | 0.3° | 0.5° |
| C17 | C16 | C15 | N3 | 72.1° | 61.0° |
| C16 | C17 | C18 | H20 | 88.1° | 149.9° |
| C16 | C17 | C18 | H21 | 29.6° | 29.9° |
| C16 | C17 | C21 | H27 | 179.3° | 180.0° |
| C17 | C16 | C24 | H30 | 179.8° | 179.7° |
| C17 | C18 | C19 | H20 | 121.1° | 119.9° |
| C17 | C18 | C19 | H21 | 121.2° | 120.0° |
| C17 | C18 | C19 | O3 | 65.1° | 174.8° |
| C18 | C17 | C21 | C22 | 179.5° | 179.9° |
| C18 | C17 | C16 | C24 | 179.5° | 179.7° |
| C17 | C18 | H20 | H21 | 116.4° | 119.9° |
| C17 | C18 | C19 | H22 | 174.1° | 65.3° |
| C17 | C18 | C19 | H23 | 55.8° | 54.7° |
| C18 | C17 | C21 | H27 | 0.5° | 0.1° |
| C18 | C19 | O3 | H22 | 120.9° | 120.0° |
| C18 | C19 | O3 | H23 | 120.9° | 120.1° |
| C18 | C19 | O3 | C20 | 66.6° | 175.0° |
| C19 | C18 | C17 | C21 | 30.5° | 89.7° |
| C19 | C18 | H20 | H21 | 116.3° | 120.1° |
| C18 | C19 | H22 | H23 | 117.3° | 120.1° |
| O3 | C19 | C18 | H20 | 56.1° | 54.8° |
| O3 | C19 | C18 | H21 | 173.8° | 65.2° |
| O3 | C19 | H22 | H23 | 117.3° | 120.0° |
| C19 | O3 | C20 | H26 | 180.0° | 65.0° |
| C19 | O3 | C20 | H25 | 60.0° | 175.1° |
| C19 | O3 | C20 | H24 | 60.0° | 55.1° |
| C20 | O3 | C19 | H22 | 54.3° | 65.0° |
| C20 | O3 | C19 | H23 | 172.5° | 54.9° |
| O3 | C20 | H26 | H25 | 120.0° | 120.0° |
| O3 | C20 | H26 | H24 | 120.0° | 120.0° |
| O3 | C20 | H25 | H24 | 120.0° | 120.0° |
| C17 | C21 | C22 | H27 | 180.0° | 180.0° |
| C17 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C17 | C16 | C24 | 0.7° | 0.2° |
| C21 | C17 | C18 | H20 | 90.7° | 30.3° |
| C21 | C17 | C18 | H21 | 151.6° | 150.2° |
| C17 | C21 | C22 | H28 | 179.9° | 179.9° |
| C21 | C22 | C23 | H28 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.3° |
| C21 | C22 | C23 | H29 | 179.7° | 179.9° |
| C22 | C23 | C24 | H29 | 180.0° | 179.7° |
| C22 | C23 | C24 | C16 | 0.3° | 0.6° |
| C23 | C22 | C21 | H27 | 179.9° | 179.9° |
| C22 | C23 | C24 | H30 | 179.7° | 179.7° |
| C23 | C24 | C16 | H30 | 180.0° | 179.7° |
| C24 | C23 | C22 | H28 | 179.7° | 179.7° |
| C15 | N3 | C25 | C34 | 178.5° | 180.0° |
| C15 | N3 | C25 | C26 | 94.0° | 86.5° |
| C15 | N3 | C34 | C33 | 0.8° | 1.2° |
| C15 | N3 | C34 | C35 | 179.8° | 179.1° |
| N3 | C15 | C14 | C33 | 0.7° | 1.0° |
| N3 | C15 | C16 | C24 | 107.8° | 119.2° |
| C15 | N3 | C25 | H31 | 26.1° | 33.4° |
| C15 | N3 | C25 | H32 | 145.8° | 153.4° |
| N3 | C25 | C26 | H31 | 120.2° | 120.0° |
| N3 | C25 | C26 | H32 | 120.1° | 120.0° |
| C25 | N3 | C34 | C33 | 179.5° | 178.8° |
| C25 | N3 | C34 | C35 | 1.1° | 0.8° |
| N3 | C25 | H31 | H32 | 119.6° | 120.0° |
| N3 | C25 | C26 | H33 | 180.0° | 175.1° |
| N3 | C25 | C26 | H35 | 60.0° | 55.0° |
| N3 | C25 | C26 | H34 | 60.0° | 65.0° |
| C26 | C25 | N3 | C34 | 84.4° | 93.4° |
| C26 | C25 | H31 | H32 | 119.6° | 120.0° |
| C25 | C26 | H33 | H35 | 120.0° | 120.1° |
| C25 | C26 | H33 | H34 | 120.0° | 119.9° |
| C25 | C26 | H35 | H34 | 120.0° | 120.0° |
| O4 | C8 | C7 | N4 | 3.3° | 135.2° |
| O4 | C8 | C7 | H9 | 124.3° | 105.7° |
| C7 | N4 | N2 | H36 | 120.7° | 123.5° |
| N4 | C7 | C6 | H8 | 175.6° | 155.2° |
| N4 | C7 | C6 | H7 | 64.7° | 85.8° |
| O5 | C3 | C2 | C27 | 100.9° | 3.7° |
| O5 | C3 | N2 | N4 | 177.9° | 179.5° |
| O5 | C3 | C2 | H2 | 142.8° | 116.4° |
| C2 | C27 | C28 | H38 | 120.5° | 120.0° |
| C2 | C27 | C28 | H37 | 120.5° | 119.9° |
| C2 | C27 | C28 | C29 | 127.0° | 7.9° |
| C2 | C27 | C28 | C39 | 51.8° | 172.2° |
| C2 | C27 | H38 | H37 | 118.5° | 120.0° |
| C27 | C2 | N1 | H1 | 52.7° | 123.1° |
| C27 | C28 | C29 | C39 | 178.8° | 179.9° |
| C27 | C28 | C29 | C30 | 179.0° | 179.7° |
| C27 | C28 | C39 | C38 | 178.9° | 180.0° |
| C28 | C27 | C2 | H2 | 31.4° | 34.8° |
| C28 | C27 | H38 | H37 | 118.5° | 120.0° |
| C27 | C28 | C29 | H39 | 1.0° | 0.3° |
| C27 | C28 | C39 | H45 | 1.2° | 0.1° |
| C28 | C29 | C30 | H39 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 177.7° | 179.7° |
| C28 | C29 | C30 | C37 | 3.7° | 0.4° |
| C29 | C28 | C39 | C38 | 0.1° | 0.2° |
| C29 | C28 | C27 | H38 | 112.5° | 112.1° |
| C29 | C28 | C27 | H37 | 6.5° | 127.8° |
| C29 | C28 | C39 | H45 | 180.0° | 179.8° |
| C29 | C30 | C31 | C37 | 173.9° | 179.9° |
| C29 | C30 | C31 | C32 | 19.7° | 5.2° |
| C29 | C30 | C37 | C38 | 3.2° | 0.1° |
| C30 | C29 | C28 | C39 | 2.2° | 0.4° |
| C29 | C30 | C31 | C36 | 163.9° | 174.5° |
| C29 | C30 | C37 | H43 | 176.8° | 179.9° |
| C30 | C31 | C32 | C36 | 176.4° | 179.6° |
| C30 | C31 | C32 | C33 | 176.6° | 179.9° |
| C30 | C31 | C36 | C35 | 177.1° | 179.2° |
| C31 | C30 | C37 | C38 | 177.2° | 179.9° |
| C31 | C30 | C29 | H39 | 2.2° | 0.3° |
| C30 | C31 | C32 | H40 | 3.4° | 0.1° |
| C30 | C31 | C36 | H42 | 2.9° | 0.9° |
| C31 | C30 | C37 | H43 | 2.8° | 0.1° |
| C31 | C32 | C33 | H40 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.4° | 1.3° |
| C32 | C31 | C36 | C35 | 0.6° | 0.4° |
| C32 | C31 | C30 | C37 | 154.1° | 174.7° |
| C31 | C32 | C33 | C14 | 179.7° | 178.9° |
| C32 | C31 | C36 | H42 | 179.4° | 179.5° |
| C32 | C33 | C34 | C14 | 179.5° | 179.9° |
| C32 | C33 | C34 | C35 | 0.7° | 1.6° |
| C32 | C33 | C34 | N3 | 179.8° | 178.1° |
| C33 | C32 | C31 | C36 | 0.2° | 0.3° |
| C33 | C34 | C35 | N3 | 179.3° | 179.7° |
| C33 | C34 | C35 | C36 | 0.3° | 0.9° |
| C34 | C33 | C32 | H40 | 179.6° | 178.7° |
| C33 | C34 | C35 | H41 | 179.7° | 179.1° |
| C34 | C35 | C36 | H41 | 180.0° | 180.0° |
| C35 | C34 | C33 | C14 | 179.8° | 178.5° |
| C34 | C35 | C36 | C31 | 0.4° | 0.1° |
| C34 | C35 | C36 | H42 | 179.6° | 179.8° |
| C36 | C35 | C34 | N3 | 179.6° | 178.7° |
| C35 | C36 | C31 | H42 | 180.0° | 179.9° |
| C30 | C37 | C38 | H43 | 180.0° | 180.0° |
| C30 | C37 | C38 | O6 | 178.8° | 179.8° |
| C30 | C37 | C38 | C39 | 1.2° | 0.2° |
| C37 | C30 | C31 | C36 | 22.3° | 5.7° |
| C37 | C30 | C29 | H39 | 176.3° | 179.6° |
| C37 | C38 | O6 | C39 | 179.9° | 180.0° |
| C37 | C38 | C39 | C28 | 0.4° | 0.2° |
| C37 | C38 | C39 | H45 | 179.6° | 179.9° |
| C37 | C38 | O6 | H44 | 180.0° | 90.1° |
| O6 | C38 | C39 | C28 | 179.6° | 179.8° |
| O6 | C38 | C37 | H43 | 1.2° | 0.2° |
| O6 | C38 | C39 | H45 | 0.5° | 0.2° |
| C38 | C39 | C28 | H45 | 180.0° | 180.0° |
| C39 | C38 | C37 | H43 | 178.7° | 179.8° |
| C39 | C38 | O6 | H44 | 0.0° | 89.9° |
| C1 | C40 | C41 | N5 | 122.5° | 120.0° |
| C1 | C40 | C41 | H46 | 117.1° | 120.0° |
| C1 | C40 | C41 | C42 | 57.9° | 65.5° |
| C1 | C40 | C41 | C43 | 179.3° | 174.5° |
| C1 | C40 | N5 | H46 | 114.6° | 120.1° |
| C1 | C40 | N5 | C44 | 86.0° | 58.1° |
| C1 | C40 | N5 | C45 | 91.1° | 121.9° |
| C1 | C40 | C41 | H47 | 60.0° | 54.5° |
| C40 | C1 | N1 | H1 | 8.1° | 3.9° |
| C40 | C41 | C42 | C43 | 123.0° | 120.0° |
| C40 | C41 | C42 | H47 | 117.6° | 120.0° |
| C40 | C41 | C43 | H47 | 120.7° | 120.0° |
| C41 | C40 | N5 | H46 | 120.0° | 120.0° |
| C41 | C40 | N5 | C44 | 39.4° | 61.9° |
| C41 | C40 | N5 | C45 | 143.5° | 118.2° |
| C40 | C41 | C42 | H48 | 180.0° | 51.6° |
| C40 | C41 | C42 | H49 | 60.0° | 171.5° |
| C40 | C41 | C42 | H50 | 60.0° | 68.5° |
| C40 | C41 | C43 | H51 | 180.0° | 60.0° |
| C40 | C41 | C43 | H53 | 60.0° | 180.0° |
| C40 | C41 | C43 | H52 | 60.0° | 60.0° |
| C42 | C41 | C43 | H47 | 119.4° | 120.0° |
| C42 | C41 | C40 | N5 | 179.7° | 174.5° |
| C42 | C41 | C40 | H46 | 59.2° | 54.5° |
| C41 | C42 | H48 | H49 | 120.0° | 120.0° |
| C41 | C42 | H48 | H50 | 120.0° | 120.1° |
| C41 | C42 | H49 | H50 | 120.0° | 120.0° |
| C42 | C41 | C43 | H51 | 60.0° | 179.9° |
| C42 | C41 | C43 | H53 | 59.9° | 60.0° |
| C42 | C41 | C43 | H52 | 180.0° | 60.0° |
| C43 | C41 | C40 | N5 | 58.3° | 54.5° |
| C43 | C41 | C40 | H46 | 62.2° | 65.4° |
| C43 | C41 | C42 | H48 | 56.9° | 68.4° |
| C43 | C41 | C42 | H49 | 176.9° | 51.6° |
| C43 | C41 | C42 | H50 | 63.1° | 171.5° |
| C41 | C43 | H51 | H53 | 120.0° | 120.1° |
| C41 | C43 | H51 | H52 | 120.0° | 120.0° |
| C41 | C43 | H53 | H52 | 120.0° | 120.1° |
| C40 | N5 | C44 | C45 | 176.8° | 179.9° |
| C40 | N5 | C45 | C46 | 176.6° | 174.9° |
| C40 | N5 | C45 | O8 | 3.5° | 5.1° |
| N5 | C40 | C41 | H47 | 62.5° | 65.5° |
| C40 | N5 | C44 | H56 | 180.0° | 85.8° |
| C40 | N5 | C44 | H55 | 60.0° | 154.3° |
| C40 | N5 | C44 | H54 | 60.0° | 34.2° |
| C44 | N5 | C45 | C46 | 6.6° | 5.2° |
| C44 | N5 | C45 | O8 | 173.3° | 174.8° |
| C44 | N5 | C40 | H46 | 159.4° | 178.1° |
| N5 | C44 | H56 | H55 | 120.0° | 120.0° |
| N5 | C44 | H56 | H54 | 120.0° | 120.0° |
| N5 | C44 | H55 | H54 | 120.0° | 120.1° |
| N5 | C45 | C46 | O8 | 180.0° | 180.0° |
| N5 | C45 | C46 | C47 | 79.5° | 67.2° |
| N5 | C45 | C46 | C52 | 165.7° | 179.4° |
| C45 | N5 | C40 | H46 | 23.5° | 1.8° |
| C45 | N5 | C44 | H56 | 3.2° | 94.3° |
| C45 | N5 | C44 | H55 | 116.8° | 25.6° |
| C45 | N5 | C44 | H54 | 123.2° | 145.7° |
| N5 | C45 | C46 | H57 | 43.1° | 56.7° |
| C45 | C46 | C47 | C52 | 122.1° | 118.1° |
| C45 | C46 | C47 | H57 | 122.9° | 123.9° |
| C45 | C46 | C47 | C48 | 75.1° | 153.5° |
| C45 | C46 | C52 | N6 | 82.1° | 155.1° |
| C45 | C46 | C52 | H57 | 122.7° | 123.9° |
| C45 | C46 | C47 | H59 | 166.3° | 88.0° |
| C45 | C46 | C47 | H58 | 43.4° | 35.1° |
| C45 | C46 | C52 | H67 | 159.2° | 36.2° |
| C45 | C46 | C52 | H68 | 36.7° | 85.9° |
| C46 | C47 | C48 | H59 | 118.6° | 118.4° |
| C46 | C47 | C48 | H58 | 118.6° | 118.4° |
| C46 | C47 | C48 | N6 | 35.3° | 22.2° |
| C47 | C46 | C52 | N6 | 40.3° | 37.0° |
| C47 | C46 | C45 | O8 | 100.5° | 112.8° |
| C47 | C46 | C52 | H57 | 114.9° | 118.1° |
| C46 | C47 | H59 | H58 | 124.1° | 123.2° |
| C46 | C47 | C48 | H61 | 154.3° | 97.2° |
| C46 | C47 | C48 | H60 | 83.7° | 141.6° |
| C47 | C46 | C52 | H67 | 78.4° | 81.9° |
| C47 | C46 | C52 | H68 | 159.1° | 156.0° |
| C47 | C48 | N6 | H61 | 119.0° | 119.4° |
| C47 | C48 | N6 | H60 | 119.0° | 119.5° |
| C47 | C48 | N6 | C49 | 170.1° | 179.0° |
| C47 | C48 | N6 | C52 | 10.6° | 1.1° |
| C48 | C47 | C46 | C52 | 47.0° | 35.5° |
| C48 | C47 | C46 | H57 | 162.0° | 82.6° |
| C48 | C47 | H59 | H58 | 124.1° | 123.2° |
| C47 | C48 | H61 | H60 | 122.8° | 121.1° |
| C48 | N6 | C49 | C52 | 179.2° | 179.9° |
| C48 | N6 | C49 | C50 | 177.7° | 0.1° |
| C48 | N6 | C49 | O7 | 3.8° | 180.0° |
| C48 | N6 | C52 | C46 | 19.0° | 24.2° |
| N6 | C48 | C47 | H59 | 83.3° | 140.6° |
| N6 | C48 | C47 | H58 | 153.9° | 96.2° |
| N6 | C48 | H61 | H60 | 122.9° | 121.1° |
| C48 | N6 | C52 | H67 | 99.8° | 94.7° |
| C48 | N6 | C52 | H68 | 137.7° | 143.0° |
| N6 | C49 | C50 | O7 | 178.5° | 180.0° |
| N6 | C49 | C50 | C51 | 139.5° | 180.0° |
| C49 | N6 | C52 | C46 | 160.3° | 155.9° |
| C49 | N6 | C48 | H61 | 51.1° | 59.6° |
| C49 | N6 | C48 | H60 | 70.9° | 61.6° |
| N6 | C49 | C50 | H63 | 100.2° | 60.0° |
| N6 | C49 | C50 | H62 | 19.1° | 60.0° |
| C49 | N6 | C52 | H67 | 80.9° | 85.2° |
| C49 | N6 | C52 | H68 | 41.6° | 37.1° |
| C49 | C50 | C51 | H63 | 120.4° | 120.0° |
| C49 | C50 | C51 | H62 | 120.4° | 120.0° |
| C50 | C49 | N6 | C52 | 3.1° | 179.9° |
| C49 | C50 | H63 | H62 | 118.9° | 120.0° |
| C49 | C50 | C51 | H66 | 180.0° | 180.0° |
| C49 | C50 | C51 | H65 | 60.0° | 60.0° |
| C49 | C50 | C51 | H64 | 60.0° | 60.0° |
| C51 | C50 | C49 | O7 | 42.1° | 0.0° |
| C51 | C50 | H63 | H62 | 118.9° | 120.0° |
| C50 | C51 | H66 | H65 | 120.0° | 119.9° |
| C50 | C51 | H66 | H64 | 120.0° | 120.0° |
| C50 | C51 | H65 | H64 | 120.0° | 120.0° |
| O7 | C49 | N6 | C52 | 175.4° | 0.1° |
| O7 | C49 | C50 | H63 | 78.3° | 119.9° |
| O7 | C49 | C50 | H62 | 162.5° | 120.0° |
| N6 | C52 | C46 | H67 | 118.8° | 118.9° |
| N6 | C52 | C46 | H68 | 118.8° | 119.0° |
| N6 | C52 | C46 | H57 | 155.2° | 81.1° |
| C52 | N6 | C48 | H61 | 129.6° | 120.5° |
| C52 | N6 | C48 | H60 | 108.4° | 118.3° |
| N6 | C52 | H67 | H68 | 123.6° | 122.4° |
| O8 | C45 | C46 | C52 | 14.3° | 0.6° |
| O8 | C45 | C46 | H57 | 136.9° | 123.3° |
| N4 | N2 | C4 | H4 | 173.8° | 148.1° |
| N4 | N2 | C4 | H3 | 65.9° | 91.3° |
| N2 | N4 | C7 | H9 | 67.6° | 54.3° |
| C14 | C33 | C34 | N3 | 0.4° | 1.7° |
| C33 | C14 | C13 | H19 | 31.3° | 153.8° |
| C33 | C14 | C13 | H18 | 148.4° | 34.0° |
| C14 | C33 | C32 | H40 | 0.3° | 1.1° |
| C16 | C24 | C23 | H29 | 179.7° | 179.7° |
| C34 | N3 | C25 | H31 | 155.5° | 146.6° |
| C34 | N3 | C25 | H32 | 35.7° | 26.6° |
| N3 | C34 | C35 | H41 | 0.4° | 1.2° |
| C39 | C28 | C27 | H38 | 68.7° | 67.8° |
| C39 | C28 | C27 | H37 | 172.3° | 52.3° |
| C39 | C28 | C29 | H39 | 177.8° | 179.5° |
| C36 | C31 | C32 | H40 | 179.8° | 179.8° |
| C31 | C36 | C35 | H41 | 179.7° | 179.9° |
| C52 | C46 | C47 | H59 | 71.5° | 153.9° |
| C52 | C46 | C47 | H58 | 165.5° | 82.9° |
| C46 | C52 | H67 | H68 | 123.6° | 122.2° |
| H14 | C11 | H12 | H13 | 120.0° | 120.0° |
| H17 | C12 | H15 | H16 | 120.0° | 120.0° |
| H20 | C18 | C19 | H22 | 64.8° | 174.7° |
| H20 | C18 | C19 | H23 | 177.0° | 65.3° |
| H21 | C18 | C19 | H22 | 52.9° | 54.7° |
| H21 | C18 | C19 | H23 | 65.3° | 174.7° |
| H2 | C2 | C27 | H38 | 151.9° | 154.8° |
| H2 | C2 | C27 | H37 | 89.1° | 85.1° |
| H2 | C2 | N1 | H1 | 171.7° | 3.1° |
| H26 | C20 | H25 | H24 | 120.0° | 120.1° |
| H27 | C21 | C22 | H28 | 0.1° | 0.0° |
| H28 | C22 | C23 | H29 | 0.3° | 0.0° |
| H29 | C23 | C24 | H30 | 0.3° | 0.0° |
| H31 | C25 | C26 | H33 | 59.8° | 55.1° |
| H31 | C25 | C26 | H35 | 179.9° | 65.0° |
| H31 | C25 | C26 | H34 | 60.2° | 175.0° |
| H32 | C25 | C26 | H33 | 59.9° | 64.9° |
| H32 | C25 | C26 | H35 | 60.1° | 175.0° |
| H32 | C25 | C26 | H34 | 179.9° | 55.0° |
| H33 | C26 | H35 | H34 | 120.0° | 120.0° |
| H41 | C35 | C36 | H42 | 0.3° | 0.3° |
| H4 | C4 | C5 | H6 | 54.4° | 63.0° |
| H4 | C4 | C5 | H5 | 65.6° | 56.1° |
| H3 | C4 | C5 | H6 | 174.7° | 57.3° |
| H3 | C4 | C5 | H5 | 54.7° | 176.4° |
| H46 | C40 | C41 | H47 | 177.0° | 174.5° |
| H47 | C41 | C42 | H48 | 62.4° | 171.6° |
| H47 | C41 | C42 | H49 | 57.6° | 68.5° |
| H47 | C41 | C42 | H50 | 177.6° | 51.5° |
| H47 | C41 | C43 | H51 | 59.4° | 60.0° |
| H47 | C41 | C43 | H53 | 179.3° | 60.0° |
| H47 | C41 | C43 | H52 | 60.7° | 180.0° |
| H48 | C42 | H49 | H50 | 120.0° | 120.0° |
| H51 | C43 | H53 | H52 | 120.0° | 119.9° |
| H56 | C44 | H55 | H54 | 120.0° | 120.0° |
| H57 | C46 | C47 | H59 | 43.5° | 35.9° |
| H57 | C46 | C47 | H58 | 79.4° | 159.0° |
| H57 | C46 | C52 | H67 | 36.4° | 160.1° |
| H57 | C46 | C52 | H68 | 86.0° | 37.9° |
| H59 | C47 | C48 | H61 | 35.7° | 21.2° |
| H59 | C47 | C48 | H60 | 157.7° | 100.0° |
| H58 | C47 | C48 | H61 | 87.1° | 144.5° |
| H58 | C47 | C48 | H60 | 34.9° | 23.3° |
| H6 | C5 | C6 | H8 | 57.9° | 24.1° |
| H6 | C5 | C6 | H7 | 177.6° | 94.8° |
| H5 | C5 | C6 | H8 | 62.1° | 143.2° |
| H5 | C5 | C6 | H7 | 57.6° | 24.4° |
| H63 | C50 | C51 | H66 | 59.6° | 60.1° |
| H63 | C50 | C51 | H65 | 179.6° | 180.0° |
| H63 | C50 | C51 | H64 | 60.4° | 60.0° |
| H62 | C50 | C51 | H66 | 59.6° | 60.0° |
| H62 | C50 | C51 | H65 | 60.4° | 60.0° |
| H62 | C50 | C51 | H64 | 179.6° | 180.0° |
| H66 | C51 | H65 | H64 | 120.0° | 120.0° |
| H8 | C6 | C7 | H9 | 54.3° | 35.5° |
| H7 | C6 | C7 | H9 | 174.0° | 154.4° |
| H9 | C7 | N4 | H36 | 53.1° | 69.2° |
