A1DKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C1 | C4 | sing | 1.52Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C55 | sing | 1.51Å | 1.49Å | |
| N1 | N2 | sing | 1.37Å | 1.35Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| N2 | C5 | sing | 1.35Å | 1.32Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.20Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N3 | sing | 1.47Å | 1.45Å | |
| C6 | C25 | sing | 1.53Å | 1.53Å | |
| N3 | C7 | sing | 1.35Å | 1.32Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| C8 | N4 | sing | 1.47Å | 1.48Å | |
| C8 | C22 | sing | 1.53Å | 1.54Å | |
| N4 | C9 | sing | 1.35Å | 1.35Å | |
| N4 | C21 | sing | 1.47Å | 1.47Å | |
| C9 | N5 | sing | 1.35Å | 1.34Å | |
| C9 | O3 | doub | 1.22Å | 1.25Å | |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| N5 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.52Å | 1.54Å | |
| C12 | C13 | sing | 1.52Å | 1.53Å | |
| C12 | C15 | sing | 1.54Å | 1.52Å | |
| C12 | C20 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C17 | sing | 1.35Å | 1.32Å | |
| N6 | C20 | sing | 1.48Å | 1.45Å | |
| C17 | O2 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C32 | sing | 1.48Å | 1.51Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C37 | sing | 1.40Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.40Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.41Å | 1.39Å | Aromatic |
| C34 | C49 | sing | 1.46Å | 1.41Å | Aromatic |
| C35 | C36 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| C36 | C37 | doub | 1.37Å | 1.40Å | Aromatic |
| N7 | C38 | sing | 1.47Å | 1.47Å | |
| N7 | C40 | sing | 1.38Å | 1.36Å | Aromatic |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C40 | C41 | sing | 1.48Å | 1.49Å | |
| C40 | C49 | doub | 1.36Å | 1.48Å | Aromatic |
| C41 | C42 | doub | 1.40Å | 1.38Å | Aromatic |
| C41 | C48 | sing | 1.40Å | 1.42Å | Aromatic |
| C42 | C43 | sing | 1.51Å | 1.50Å | |
| C42 | N8 | sing | 1.32Å | 1.35Å | Aromatic |
| C43 | O5 | sing | 1.43Å | 1.45Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| O5 | C44 | sing | 1.43Å | 1.41Å | |
| N8 | C46 | doub | 1.32Å | 1.36Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C49 | C50 | sing | 1.50Å | 1.53Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C51 | C52 | sing | 1.53Å | 1.52Å | |
| C51 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | C54 | sing | 1.53Å | 1.51Å | |
| C54 | O6 | sing | 1.45Å | 1.42Å | |
| O6 | C55 | sing | 1.34Å | 1.40Å | |
| C55 | O7 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.08Å | 1.08Å | |
| C29 | H42 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.08Å | 1.08Å | |
| C31 | H44 | sing | 1.08Å | 1.08Å | |
| C33 | H45 | sing | 1.08Å | 1.08Å | |
| C36 | H46 | sing | 1.08Å | 1.08Å | |
| C37 | H47 | sing | 1.08Å | 1.08Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| C39 | H51 | sing | 1.09Å | 1.10Å | |
| C39 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C43 | H53 | sing | 1.09Å | 1.10Å | |
| C44 | H54 | sing | 1.09Å | 1.10Å | |
| C44 | H55 | sing | 1.09Å | 1.10Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C45 | H57 | sing | 1.09Å | 1.10Å | |
| C45 | H58 | sing | 1.09Å | 1.10Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| C46 | H60 | sing | 1.08Å | 1.08Å | |
| C47 | H61 | sing | 1.08Å | 1.08Å | |
| C48 | H62 | sing | 1.08Å | 1.08Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | H64 | sing | 1.09Å | 1.10Å | |
| C52 | H65 | sing | 1.09Å | 1.10Å | |
| C52 | H66 | sing | 1.09Å | 1.10Å | |
| C52 | H67 | sing | 1.09Å | 1.10Å | |
| C53 | H68 | sing | 1.09Å | 1.10Å | |
| C53 | H69 | sing | 1.09Å | 1.10Å | |
| C53 | H70 | sing | 1.09Å | 1.10Å | |
| C54 | H71 | sing | 1.09Å | 1.10Å | |
| C54 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 110.4° | 111.6° |
| C1 | C2 | N1 | 110.1° | 109.8° |
| C1 | C2 | C55 | 104.9° | 110.1° |
| C2 | C1 | H1 | 109.2° | 109.0° |
| C2 | C1 | H2 | 109.2° | 109.0° |
| C1 | C2 | H3 | 111.1° | 109.9° |
| C1 | C4 | C3 | 109.9° | 111.1° |
| C4 | C1 | H1 | 109.2° | 109.0° |
| C4 | C1 | H2 | 109.2° | 109.1° |
| C1 | C4 | H7 | 109.4° | 109.2° |
| C1 | C4 | H8 | 109.4° | 109.1° |
| N1 | C2 | C55 | 106.8° | 108.4° |
| C2 | N1 | N2 | 110.1° | 110.3° |
| N1 | C2 | H3 | 112.0° | 109.4° |
| C2 | N1 | H4 | 109.3° | 111.1° |
| C2 | C55 | O6 | 116.5° | 118.8° |
| C2 | C55 | O7 | 125.7° | 120.6° |
| C55 | C2 | H3 | 111.6° | 109.2° |
| N1 | N2 | C3 | 119.7° | 119.1° |
| N1 | N2 | C5 | 116.3° | 119.9° |
| N2 | N1 | H4 | 109.3° | 111.0° |
| C3 | N2 | C5 | 124.0° | 121.0° |
| N2 | C3 | C4 | 109.3° | 108.7° |
| N2 | C3 | H5 | 109.5° | 109.6° |
| N2 | C3 | H6 | 109.5° | 109.7° |
| N2 | C5 | O1 | 121.3° | 120.2° |
| N2 | C5 | C6 | 120.3° | 119.6° |
| C4 | C3 | H5 | 109.5° | 109.6° |
| C4 | C3 | H6 | 109.5° | 109.6° |
| C3 | C4 | H7 | 109.3° | 109.2° |
| C3 | C4 | H8 | 109.4° | 109.1° |
| O1 | C5 | C6 | 118.3° | 120.2° |
| C5 | C6 | N3 | 112.0° | 109.5° |
| C5 | C6 | C25 | 106.3° | 109.7° |
| C5 | C6 | H9 | 109.7° | 109.4° |
| N3 | C6 | C25 | 108.7° | 109.4° |
| C6 | N3 | C7 | 122.4° | 120.0° |
| N3 | C6 | H9 | 110.6° | 109.5° |
| C6 | N3 | H10 | 118.8° | 120.0° |
| C6 | C25 | C26 | 110.6° | 109.6° |
| C6 | C25 | H39 | 109.2° | 109.4° |
| C6 | C25 | H40 | 109.2° | 109.5° |
| C25 | C6 | H9 | 109.5° | 109.4° |
| N3 | C7 | C8 | 118.3° | 120.0° |
| N3 | C7 | O4 | 121.8° | 120.0° |
| C7 | N3 | H10 | 118.8° | 120.0° |
| C8 | C7 | O4 | 119.8° | 120.0° |
| C7 | C8 | N4 | 105.0° | 109.5° |
| C7 | C8 | C22 | 110.2° | 109.5° |
| C7 | C8 | H11 | 109.9° | 109.5° |
| N4 | C8 | C22 | 111.9° | 109.5° |
| C8 | N4 | C9 | 114.4° | 120.0° |
| C8 | N4 | C21 | 120.7° | 120.0° |
| N4 | C8 | H11 | 110.3° | 109.5° |
| C8 | C22 | C23 | 110.8° | 109.5° |
| C8 | C22 | C24 | 110.4° | 109.4° |
| C8 | C22 | H32 | 109.1° | 109.5° |
| C22 | C8 | H11 | 109.5° | 109.5° |
| C9 | N4 | C21 | 124.6° | 120.0° |
| N4 | C9 | N5 | 125.3° | 120.0° |
| N4 | C9 | O3 | 118.7° | 120.0° |
| N4 | C21 | H29 | 109.5° | 109.5° |
| N4 | C21 | H30 | 109.5° | 109.4° |
| N4 | C21 | H31 | 109.5° | 109.5° |
| N5 | C9 | O3 | 115.9° | 120.0° |
| C9 | N5 | C10 | 127.8° | 120.6° |
| C9 | N5 | C14 | 117.7° | 120.5° |
| C10 | N5 | C14 | 114.0° | 118.9° |
| N5 | C10 | C11 | 103.5° | 108.7° |
| N5 | C10 | H12 | 110.9° | 109.6° |
| N5 | C10 | H13 | 110.9° | 109.8° |
| N5 | C14 | C13 | 103.1° | 108.7° |
| N5 | C14 | H18 | 111.0° | 109.6° |
| N5 | C14 | H19 | 111.0° | 109.7° |
| C10 | C11 | C12 | 109.8° | 109.5° |
| C11 | C10 | H12 | 110.9° | 109.5° |
| C11 | C10 | H13 | 110.9° | 109.6° |
| C10 | C11 | H14 | 109.4° | 109.4° |
| C10 | C11 | H15 | 109.4° | 109.5° |
| C11 | C12 | C13 | 114.8° | 111.6° |
| C11 | C12 | C15 | 108.1° | 110.5° |
| C11 | C12 | C20 | 108.4° | 110.7° |
| C12 | C11 | H14 | 109.4° | 109.5° |
| C12 | C11 | H15 | 109.4° | 109.5° |
| C13 | C12 | C15 | 111.3° | 110.5° |
| C13 | C12 | C20 | 109.3° | 110.7° |
| C12 | C13 | C14 | 111.2° | 109.5° |
| C12 | C13 | H16 | 109.0° | 109.4° |
| C12 | C13 | H17 | 109.0° | 109.5° |
| C15 | C12 | C20 | 104.6° | 102.5° |
| C12 | C15 | C16 | 105.3° | 102.9° |
| C12 | C15 | H20 | 110.5° | 110.8° |
| C12 | C15 | H21 | 110.5° | 110.7° |
| C12 | C20 | N6 | 103.1° | 104.8° |
| C12 | C20 | H27 | 111.0° | 110.4° |
| C12 | C20 | H28 | 111.0° | 110.4° |
| C14 | C13 | H16 | 109.0° | 109.5° |
| C14 | C13 | H17 | 109.0° | 109.5° |
| C13 | C14 | H18 | 111.1° | 109.6° |
| C13 | C14 | H19 | 111.0° | 109.6° |
| C15 | C16 | N6 | 102.5° | 107.3° |
| C16 | C15 | H20 | 110.5° | 110.7° |
| C16 | C15 | H21 | 110.5° | 110.8° |
| C15 | C16 | H22 | 111.2° | 109.9° |
| C15 | C16 | H23 | 111.2° | 109.9° |
| C16 | N6 | C17 | 121.0° | 125.7° |
| C16 | N6 | C20 | 114.8° | 108.7° |
| N6 | C16 | H22 | 111.2° | 109.9° |
| N6 | C16 | H23 | 111.2° | 109.8° |
| C17 | N6 | C20 | 124.2° | 125.6° |
| N6 | C17 | O2 | 121.1° | 120.0° |
| N6 | C17 | C18 | 117.9° | 120.0° |
| N6 | C20 | H27 | 111.0° | 110.4° |
| N6 | C20 | H28 | 111.0° | 110.5° |
| O2 | C17 | C18 | 121.0° | 120.0° |
| C17 | C18 | C19 | 107.7° | 109.4° |
| C17 | C18 | H181 | 109.9° | 109.5° |
| C17 | C18 | H24 | 109.9° | 109.4° |
| C19 | C18 | H181 | 109.9° | 109.5° |
| C19 | C18 | H24 | 109.9° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H25 | 109.5° | 109.5° |
| C18 | C19 | H26 | 109.5° | 109.4° |
| C23 | C22 | C24 | 108.2° | 109.5° |
| C23 | C22 | H32 | 109.1° | 109.5° |
| C22 | C23 | H33 | 109.5° | 109.5° |
| C22 | C23 | H34 | 109.5° | 109.5° |
| C22 | C23 | H35 | 109.4° | 109.5° |
| C24 | C22 | H32 | 109.2° | 109.5° |
| C22 | C24 | H36 | 109.5° | 109.5° |
| C22 | C24 | H37 | 109.5° | 109.5° |
| C22 | C24 | H38 | 109.5° | 109.4° |
| C25 | C26 | C27 | 119.5° | 119.9° |
| C25 | C26 | C31 | 120.3° | 120.1° |
| C26 | C25 | H39 | 109.2° | 109.5° |
| C26 | C25 | H40 | 109.2° | 109.4° |
| C27 | C26 | C31 | 120.2° | 120.0° |
| C26 | C27 | C28 | 122.6° | 119.9° |
| C26 | C27 | H41 | 118.7° | 120.1° |
| C26 | C31 | C30 | 118.0° | 120.3° |
| C26 | C31 | H44 | 121.0° | 119.9° |
| C27 | C28 | C29 | 118.0° | 119.8° |
| C27 | C28 | C32 | 121.3° | 120.0° |
| C28 | C27 | H41 | 118.7° | 120.0° |
| C29 | C28 | C32 | 120.7° | 120.2° |
| C28 | C29 | C30 | 119.9° | 119.8° |
| C28 | C29 | H42 | 120.0° | 120.1° |
| C28 | C32 | C33 | 122.1° | 119.7° |
| C28 | C32 | C37 | 120.1° | 120.0° |
| C29 | C30 | C31 | 121.2° | 120.1° |
| C30 | C29 | H42 | 120.0° | 120.1° |
| C29 | C30 | H43 | 119.4° | 120.0° |
| C31 | C30 | H43 | 119.4° | 119.9° |
| C30 | C31 | H44 | 121.0° | 119.8° |
| C33 | C32 | C37 | 117.8° | 120.2° |
| C32 | C33 | C34 | 122.5° | 119.4° |
| C32 | C33 | H45 | 118.7° | 120.3° |
| C32 | C37 | C36 | 120.4° | 120.6° |
| C32 | C37 | H47 | 119.8° | 119.7° |
| C33 | C34 | C35 | 119.4° | 119.9° |
| C33 | C34 | C49 | 131.7° | 133.7° |
| C34 | C33 | H45 | 118.7° | 120.3° |
| C35 | C34 | C49 | 108.8° | 106.4° |
| C34 | C35 | C36 | 119.2° | 119.7° |
| C34 | C35 | N7 | 109.6° | 107.3° |
| C34 | C49 | C40 | 103.8° | 106.8° |
| C34 | C49 | C50 | 132.2° | 126.6° |
| C36 | C35 | N7 | 131.1° | 133.0° |
| C35 | C36 | C37 | 120.6° | 120.2° |
| C35 | C36 | H46 | 119.7° | 119.9° |
| C35 | N7 | C38 | 122.4° | 125.1° |
| C35 | N7 | C40 | 109.9° | 109.8° |
| C37 | C36 | H46 | 119.7° | 119.9° |
| C36 | C37 | H47 | 119.8° | 119.7° |
| C38 | N7 | C40 | 127.6° | 125.0° |
| N7 | C38 | C39 | 105.4° | 109.5° |
| N7 | C38 | H48 | 110.5° | 109.4° |
| N7 | C38 | H49 | 110.5° | 109.5° |
| N7 | C40 | C41 | 126.1° | 125.2° |
| N7 | C40 | C49 | 107.9° | 109.6° |
| C39 | C38 | H48 | 110.5° | 109.5° |
| C39 | C38 | H49 | 110.5° | 109.5° |
| C38 | C39 | H50 | 109.5° | 109.5° |
| C38 | C39 | H51 | 109.5° | 109.5° |
| C38 | C39 | H52 | 109.4° | 109.5° |
| C41 | C40 | C49 | 125.9° | 125.2° |
| C40 | C41 | C42 | 122.5° | 120.5° |
| C40 | C41 | C48 | 117.8° | 120.6° |
| C40 | C49 | C50 | 124.1° | 126.6° |
| C42 | C41 | C48 | 119.7° | 118.9° |
| C41 | C42 | C43 | 121.7° | 119.7° |
| C41 | C42 | N8 | 119.2° | 120.6° |
| C41 | C48 | C47 | 119.5° | 118.3° |
| C41 | C48 | H62 | 120.3° | 120.8° |
| C43 | C42 | N8 | 119.1° | 119.7° |
| C42 | C43 | O5 | 104.4° | 109.5° |
| C42 | C43 | C45 | 112.2° | 109.4° |
| C42 | C43 | H53 | 110.5° | 109.5° |
| C42 | N8 | C46 | 122.5° | 121.9° |
| O5 | C43 | C45 | 108.1° | 109.5° |
| C43 | O5 | C44 | 112.7° | 114.0° |
| O5 | C43 | H53 | 111.3° | 109.5° |
| C45 | C43 | H53 | 110.3° | 109.5° |
| C43 | C45 | H57 | 109.5° | 109.5° |
| C43 | C45 | H58 | 109.5° | 109.5° |
| C43 | C45 | H59 | 109.5° | 109.5° |
| O5 | C44 | H54 | 109.5° | 109.5° |
| O5 | C44 | H55 | 109.5° | 109.5° |
| O5 | C44 | H56 | 109.5° | 109.4° |
| N8 | C46 | C47 | 120.2° | 121.1° |
| N8 | C46 | H60 | 119.9° | 119.5° |
| C46 | C47 | C48 | 118.8° | 119.3° |
| C47 | C46 | H60 | 119.9° | 119.4° |
| C46 | C47 | H61 | 120.6° | 120.3° |
| C48 | C47 | H61 | 120.6° | 120.4° |
| C47 | C48 | H62 | 120.2° | 120.9° |
| C49 | C50 | C51 | 118.2° | 110.0° |
| C49 | C50 | H63 | 107.2° | 109.4° |
| C49 | C50 | H64 | 107.2° | 109.4° |
| C50 | C51 | C52 | 115.2° | 109.4° |
| C50 | C51 | C53 | 105.9° | 109.4° |
| C50 | C51 | C54 | 108.6° | 109.7° |
| C51 | C50 | H63 | 107.3° | 109.3° |
| C51 | C50 | H64 | 107.2° | 109.3° |
| C52 | C51 | C53 | 108.6° | 109.4° |
| C52 | C51 | C54 | 106.6° | 109.4° |
| C51 | C52 | H65 | 109.5° | 109.5° |
| C51 | C52 | H66 | 109.5° | 109.4° |
| C51 | C52 | H67 | 109.5° | 109.5° |
| C53 | C51 | C54 | 112.1° | 109.4° |
| C51 | C53 | H68 | 109.5° | 109.5° |
| C51 | C53 | H69 | 109.5° | 109.4° |
| C51 | C53 | H70 | 109.5° | 109.5° |
| C51 | C54 | O6 | 106.5° | 109.6° |
| C51 | C54 | H71 | 110.2° | 109.5° |
| C51 | C54 | H72 | 110.2° | 109.4° |
| C54 | O6 | C55 | 120.4° | 117.6° |
| O6 | C54 | H71 | 110.2° | 109.4° |
| O6 | C54 | H72 | 110.2° | 109.4° |
| O6 | C55 | O7 | 117.7° | 120.6° |
| H1 | C1 | H2 | 109.5° | 109.0° |
| H12 | C10 | H13 | 109.5° | 109.6° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.6° |
| H20 | C15 | H21 | 109.5° | 110.8° |
| H22 | C16 | H23 | 109.5° | 110.0° |
| H181 | C18 | H24 | 109.5° | 109.5° |
| H191 | C19 | H25 | 109.5° | 109.5° |
| H191 | C19 | H26 | 109.5° | 109.4° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H27 | C20 | H28 | 109.5° | 110.3° |
| H29 | C21 | H30 | 109.4° | 109.5° |
| H29 | C21 | H31 | 109.5° | 109.5° |
| H30 | C21 | H31 | 109.5° | 109.5° |
| H33 | C23 | H34 | 109.5° | 109.4° |
| H33 | C23 | H35 | 109.4° | 109.4° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| H36 | C24 | H37 | 109.5° | 109.5° |
| H36 | C24 | H38 | 109.4° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.4° | 109.6° |
| H48 | C38 | H49 | 109.5° | 109.5° |
| H50 | C39 | H51 | 109.5° | 109.5° |
| H50 | C39 | H52 | 109.5° | 109.5° |
| H51 | C39 | H52 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.1° |
| H54 | C44 | H55 | 109.5° | 109.5° |
| H54 | C44 | H56 | 109.5° | 109.5° |
| H55 | C44 | H56 | 109.4° | 109.5° |
| H57 | C45 | H58 | 109.4° | 109.5° |
| H57 | C45 | H59 | 109.5° | 109.5° |
| H58 | C45 | H59 | 109.5° | 109.5° |
| H63 | C50 | H64 | 109.5° | 109.3° |
| H65 | C52 | H66 | 109.5° | 109.5° |
| H65 | C52 | H67 | 109.5° | 109.5° |
| H66 | C52 | H67 | 109.5° | 109.5° |
| H68 | C53 | H69 | 109.5° | 109.5° |
| H68 | C53 | H70 | 109.5° | 109.5° |
| H69 | C53 | H70 | 109.4° | 109.5° |
| H71 | C54 | H72 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 120.1° | 120.5° |
| C2 | C1 | C4 | H2 | 120.1° | 120.6° |
| C1 | C2 | N1 | C55 | 113.4° | 120.3° |
| C1 | C2 | N1 | H3 | 124.1° | 120.7° |
| C1 | C2 | C55 | H3 | 120.5° | 120.8° |
| C1 | C2 | N1 | N2 | 57.0° | 66.0° |
| C2 | C1 | C4 | C3 | 52.8° | 23.6° |
| C1 | C2 | C55 | O6 | 67.0° | 159.7° |
| C1 | C2 | C55 | O7 | 110.9° | 20.4° |
| C2 | C1 | H1 | H2 | 119.6° | 118.9° |
| C2 | C1 | C4 | H7 | 172.8° | 96.9° |
| C2 | C1 | C4 | H8 | 67.3° | 143.9° |
| C1 | C2 | N1 | H4 | 177.2° | 170.6° |
| C4 | C1 | C2 | N1 | 57.0° | 35.6° |
| C4 | C1 | C2 | C55 | 171.5° | 154.8° |
| C1 | C4 | C3 | N2 | 47.8° | 56.9° |
| C1 | C4 | C3 | H7 | 120.1° | 120.4° |
| C1 | C4 | C3 | H8 | 120.1° | 120.4° |
| C4 | C1 | H1 | H2 | 119.5° | 119.0° |
| C4 | C1 | C2 | H3 | 67.7° | 84.8° |
| C1 | C4 | C3 | H5 | 167.8° | 176.6° |
| C1 | C4 | C3 | H6 | 72.1° | 63.1° |
| C1 | C4 | H7 | H8 | 119.9° | 119.2° |
| N1 | C2 | C55 | H3 | 122.7° | 119.1° |
| C2 | N1 | N2 | H4 | 120.1° | 123.5° |
| C2 | N1 | N2 | C3 | 58.1° | 31.3° |
| C2 | N1 | N2 | C5 | 123.0° | 148.7° |
| N1 | C2 | C55 | O6 | 176.2° | 39.6° |
| N1 | C2 | C55 | O7 | 5.9° | 140.5° |
| N1 | C2 | C1 | H1 | 63.2° | 84.9° |
| N1 | C2 | C1 | H2 | 177.1° | 156.2° |
| C55 | C2 | N1 | N2 | 170.4° | 173.8° |
| C2 | C55 | O6 | C54 | 171.9° | 178.3° |
| C2 | C55 | O6 | O7 | 178.0° | 179.8° |
| C55 | C2 | C1 | H1 | 51.4° | 34.3° |
| C55 | C2 | C1 | H2 | 68.3° | 84.6° |
| C55 | C2 | N1 | H4 | 69.5° | 50.3° |
| N1 | N2 | C3 | C5 | 178.7° | 180.0° |
| N1 | N2 | C3 | C4 | 53.5° | 29.3° |
| N1 | N2 | C5 | O1 | 176.8° | 178.6° |
| N1 | N2 | C5 | C6 | 2.3° | 1.3° |
| N2 | N1 | C2 | H3 | 67.1° | 54.7° |
| N1 | N2 | C3 | H5 | 173.5° | 149.1° |
| N1 | N2 | C3 | H6 | 66.4° | 90.5° |
| N2 | C3 | C4 | H5 | 120.0° | 119.8° |
| N2 | C3 | C4 | H6 | 120.0° | 119.9° |
| C3 | N2 | C5 | O1 | 4.5° | 1.4° |
| C3 | N2 | C5 | C6 | 176.4° | 178.7° |
| N2 | C3 | H5 | H6 | 120.1° | 120.5° |
| N2 | C3 | C4 | H7 | 167.9° | 63.5° |
| N2 | C3 | C4 | H8 | 72.2° | 177.3° |
| C3 | N2 | N1 | H4 | 178.2° | 154.8° |
| C5 | N2 | C3 | C4 | 127.7° | 150.7° |
| N2 | C5 | O1 | C6 | 179.1° | 179.9° |
| N2 | C5 | C6 | N3 | 160.2° | 54.9° |
| N2 | C5 | C6 | C25 | 81.3° | 174.9° |
| C5 | N2 | C3 | H5 | 7.7° | 30.9° |
| C5 | N2 | C3 | H6 | 112.3° | 89.4° |
| N2 | C5 | C6 | H9 | 37.0° | 65.1° |
| C5 | N2 | N1 | H4 | 2.9° | 25.2° |
| C3 | C4 | C1 | H1 | 67.4° | 144.1° |
| C3 | C4 | C1 | H2 | 172.9° | 97.0° |
| C4 | C3 | H5 | H6 | 120.1° | 120.3° |
| C3 | C4 | H7 | H8 | 119.8° | 119.2° |
| O1 | C5 | C6 | N3 | 20.7° | 125.0° |
| O1 | C5 | C6 | C25 | 97.8° | 5.0° |
| O1 | C5 | C6 | H9 | 143.9° | 115.0° |
| C5 | C6 | N3 | C25 | 117.1° | 120.3° |
| C5 | C6 | N3 | H9 | 122.7° | 120.0° |
| C5 | C6 | C25 | H9 | 118.4° | 120.0° |
| C5 | C6 | N3 | C7 | 113.0° | 57.7° |
| C5 | C6 | C25 | C26 | 148.4° | 165.1° |
| C5 | C6 | C25 | H39 | 91.5° | 45.0° |
| C5 | C6 | C25 | H40 | 28.2° | 74.9° |
| C5 | C6 | N3 | H10 | 67.0° | 122.1° |
| N3 | C6 | C25 | H9 | 120.9° | 119.9° |
| C6 | N3 | C7 | H10 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 174.2° | 174.2° |
| C6 | N3 | C7 | O4 | 3.2° | 5.8° |
| N3 | C6 | C25 | C26 | 90.9° | 74.8° |
| N3 | C6 | C25 | H39 | 29.2° | 165.1° |
| N3 | C6 | C25 | H40 | 148.9° | 45.2° |
| C25 | C6 | N3 | C7 | 129.9° | 62.5° |
| C6 | C25 | C26 | H39 | 120.2° | 120.0° |
| C6 | C25 | C26 | H40 | 120.2° | 120.1° |
| C6 | C25 | C26 | C27 | 120.8° | 6.1° |
| C6 | C25 | C26 | C31 | 57.5° | 174.1° |
| C6 | C25 | H39 | H40 | 119.5° | 120.0° |
| C25 | C6 | N3 | H10 | 50.1° | 117.6° |
| N3 | C7 | C8 | O4 | 177.5° | 180.0° |
| N3 | C7 | C8 | N4 | 110.7° | 158.5° |
| N3 | C7 | C8 | C22 | 128.6° | 81.5° |
| C7 | N3 | C6 | H9 | 9.7° | 177.7° |
| N3 | C7 | C8 | H11 | 7.9° | 38.5° |
| C7 | C8 | N4 | C22 | 119.6° | 120.0° |
| C7 | C8 | N4 | H11 | 118.3° | 120.0° |
| C7 | C8 | C22 | H11 | 121.0° | 120.0° |
| C7 | C8 | N4 | C9 | 94.4° | 115.9° |
| C7 | C8 | N4 | C21 | 79.5° | 64.2° |
| C7 | C8 | C22 | C23 | 57.8° | 65.2° |
| C7 | C8 | C22 | C24 | 177.7° | 174.8° |
| C7 | C8 | C22 | H32 | 62.3° | 54.8° |
| C8 | C7 | N3 | H10 | 5.8° | 5.7° |
| O4 | C7 | C8 | N4 | 66.8° | 21.5° |
| O4 | C7 | C8 | C22 | 53.9° | 98.5° |
| O4 | C7 | C8 | H11 | 174.6° | 141.5° |
| O4 | C7 | N3 | H10 | 176.8° | 174.3° |
| N4 | C8 | C22 | H11 | 122.6° | 120.0° |
| C8 | N4 | C9 | C21 | 173.6° | 179.9° |
| C8 | N4 | C9 | N5 | 160.5° | 171.4° |
| C8 | N4 | C9 | O3 | 21.5° | 8.7° |
| N4 | C8 | C22 | C23 | 174.3° | 174.8° |
| N4 | C8 | C22 | C24 | 65.8° | 54.8° |
| C8 | N4 | C21 | H29 | 180.0° | 88.9° |
| C8 | N4 | C21 | H30 | 60.0° | 151.0° |
| C8 | N4 | C21 | H31 | 60.0° | 31.1° |
| N4 | C8 | C22 | H32 | 54.2° | 65.2° |
| C22 | C8 | N4 | C9 | 146.0° | 124.1° |
| C22 | C8 | N4 | C21 | 40.1° | 55.8° |
| C8 | C22 | C23 | C24 | 121.2° | 120.0° |
| C8 | C22 | C23 | H32 | 120.1° | 120.0° |
| C8 | C22 | C24 | H32 | 119.9° | 120.0° |
| C8 | C22 | C23 | H33 | 180.0° | 177.6° |
| C8 | C22 | C23 | H34 | 60.0° | 62.4° |
| C8 | C22 | C23 | H35 | 60.0° | 57.7° |
| C8 | C22 | C24 | H36 | 180.0° | 60.0° |
| C8 | C22 | C24 | H37 | 60.0° | 60.0° |
| C8 | C22 | C24 | H38 | 60.0° | 180.0° |
| N4 | C9 | N5 | O3 | 178.1° | 179.9° |
| N4 | C9 | N5 | C10 | 38.9° | 163.7° |
| N4 | C9 | N5 | C14 | 149.5° | 16.4° |
| C9 | N4 | C21 | H29 | 6.8° | 91.0° |
| C9 | N4 | C21 | H30 | 113.2° | 29.1° |
| C9 | N4 | C21 | H31 | 126.8° | 149.0° |
| C9 | N4 | C8 | H11 | 23.9° | 4.1° |
| C21 | N4 | C9 | N5 | 25.9° | 8.5° |
| C21 | N4 | C9 | O3 | 152.1° | 171.4° |
| N4 | C21 | H29 | H30 | 120.0° | 120.0° |
| N4 | C21 | H29 | H31 | 120.0° | 120.0° |
| N4 | C21 | H30 | H31 | 120.0° | 119.9° |
| C21 | N4 | C8 | H11 | 162.2° | 175.8° |
| C9 | N5 | C10 | C14 | 171.9° | 179.9° |
| C9 | N5 | C10 | C11 | 97.2° | 125.7° |
| C9 | N5 | C14 | C13 | 100.4° | 125.6° |
| C9 | N5 | C10 | H12 | 143.8° | 114.7° |
| C9 | N5 | C10 | H13 | 21.9° | 5.7° |
| C9 | N5 | C14 | H18 | 18.6° | 5.9° |
| C9 | N5 | C14 | H19 | 140.6° | 114.6° |
| O3 | C9 | N5 | C10 | 143.1° | 16.2° |
| O3 | C9 | N5 | C14 | 28.6° | 163.7° |
| N5 | C10 | C11 | H12 | 119.1° | 119.7° |
| N5 | C10 | C11 | H13 | 119.1° | 120.0° |
| N5 | C10 | C11 | C12 | 56.7° | 53.2° |
| C10 | N5 | C14 | C13 | 72.4° | 54.3° |
| N5 | C10 | H12 | H13 | 122.8° | 120.5° |
| N5 | C10 | C11 | H14 | 176.7° | 66.8° |
| N5 | C10 | C11 | H15 | 63.4° | 173.3° |
| C10 | N5 | C14 | H18 | 168.6° | 174.1° |
| C10 | N5 | C14 | H19 | 46.6° | 65.5° |
| C14 | N5 | C10 | C11 | 74.7° | 54.3° |
| N5 | C14 | C13 | C12 | 53.6° | 53.3° |
| N5 | C14 | C13 | H18 | 119.0° | 119.8° |
| N5 | C14 | C13 | H19 | 119.0° | 119.9° |
| C14 | N5 | C10 | H12 | 44.3° | 65.4° |
| C14 | N5 | C10 | H13 | 166.2° | 174.2° |
| N5 | C14 | C13 | H16 | 173.8° | 66.7° |
| N5 | C14 | C13 | H17 | 66.7° | 173.3° |
| N5 | C14 | H18 | H19 | 122.9° | 120.5° |
| C10 | C11 | C12 | H14 | 120.1° | 119.9° |
| C10 | C11 | C12 | H15 | 120.1° | 120.1° |
| C10 | C11 | C12 | C13 | 48.6° | 59.2° |
| C10 | C11 | C12 | C15 | 173.4° | 64.2° |
| C10 | C11 | C12 | C20 | 73.8° | 177.0° |
| C11 | C10 | H12 | H13 | 122.8° | 120.3° |
| C10 | C11 | H14 | H15 | 119.9° | 120.0° |
| C11 | C12 | C13 | C15 | 123.1° | 123.4° |
| C11 | C12 | C13 | C20 | 121.9° | 123.8° |
| C11 | C12 | C15 | C20 | 115.3° | 118.0° |
| C11 | C12 | C13 | C14 | 47.3° | 59.3° |
| C11 | C12 | C15 | C16 | 83.5° | 83.3° |
| C11 | C12 | C20 | N6 | 88.5° | 81.8° |
| C12 | C11 | C10 | H12 | 62.4° | 66.5° |
| C12 | C11 | C10 | H13 | 175.7° | 173.2° |
| C12 | C11 | H14 | H15 | 119.9° | 120.0° |
| C11 | C12 | C13 | H16 | 167.6° | 60.7° |
| C11 | C12 | C13 | H17 | 72.9° | 179.3° |
| C11 | C12 | C15 | H20 | 35.8° | 35.0° |
| C11 | C12 | C15 | H21 | 157.2° | 158.3° |
| C11 | C12 | C20 | H27 | 152.5° | 159.4° |
| C11 | C12 | C20 | H28 | 30.4° | 37.2° |
| C13 | C12 | C15 | C20 | 117.8° | 118.0° |
| C12 | C13 | C14 | H16 | 120.3° | 119.9° |
| C12 | C13 | C14 | H17 | 120.3° | 120.0° |
| C13 | C12 | C15 | C16 | 149.6° | 152.6° |
| C13 | C12 | C20 | N6 | 145.7° | 153.9° |
| C13 | C12 | C11 | H14 | 168.6° | 60.7° |
| C13 | C12 | C11 | H15 | 71.5° | 179.3° |
| C12 | C13 | H16 | H17 | 119.2° | 120.0° |
| C12 | C13 | C14 | H18 | 172.6° | 173.1° |
| C12 | C13 | C14 | H19 | 65.4° | 66.6° |
| C13 | C12 | C15 | H20 | 91.0° | 89.0° |
| C13 | C12 | C15 | H21 | 30.3° | 34.3° |
| C13 | C12 | C20 | H27 | 26.8° | 35.1° |
| C13 | C12 | C20 | H28 | 95.3° | 87.2° |
| C15 | C12 | C13 | C14 | 170.4° | 64.1° |
| C12 | C15 | C16 | H20 | 119.3° | 118.4° |
| C12 | C15 | C16 | H21 | 119.4° | 118.4° |
| C12 | C15 | C16 | N6 | 23.9° | 21.5° |
| C15 | C12 | C20 | N6 | 26.5° | 36.1° |
| C15 | C12 | C11 | H14 | 66.6° | 175.9° |
| C15 | C12 | C11 | H15 | 53.3° | 55.9° |
| C15 | C12 | C13 | H16 | 69.3° | 175.9° |
| C15 | C12 | C13 | H17 | 50.2° | 55.9° |
| C12 | C15 | H20 | H21 | 121.9° | 123.3° |
| C12 | C15 | C16 | H22 | 95.0° | 97.9° |
| C12 | C15 | C16 | H23 | 142.8° | 140.9° |
| C15 | C12 | C20 | H27 | 92.4° | 82.8° |
| C15 | C12 | C20 | H28 | 145.5° | 155.0° |
| C20 | C12 | C13 | C14 | 74.6° | 177.0° |
| C20 | C12 | C15 | C16 | 31.8° | 34.6° |
| C12 | C20 | N6 | C16 | 12.1° | 23.3° |
| C12 | C20 | N6 | C17 | 168.4° | 156.7° |
| C12 | C20 | N6 | H27 | 119.0° | 118.8° |
| C12 | C20 | N6 | H28 | 119.0° | 118.9° |
| C20 | C12 | C11 | H14 | 46.2° | 63.1° |
| C20 | C12 | C11 | H15 | 166.1° | 56.9° |
| C20 | C12 | C13 | H16 | 45.7° | 63.1° |
| C20 | C12 | C13 | H17 | 165.2° | 56.9° |
| C20 | C12 | C15 | H20 | 151.1° | 153.0° |
| C20 | C12 | C15 | H21 | 87.6° | 83.7° |
| C12 | C20 | H27 | H28 | 122.9° | 122.3° |
| C14 | C13 | H16 | H17 | 119.2° | 120.1° |
| C13 | C14 | H18 | H19 | 123.0° | 120.3° |
| C15 | C16 | N6 | H22 | 118.9° | 119.5° |
| C15 | C16 | N6 | H23 | 118.9° | 119.4° |
| C15 | C16 | N6 | C17 | 172.2° | 179.0° |
| C15 | C16 | N6 | C20 | 7.3° | 1.0° |
| C16 | C15 | H20 | H21 | 121.9° | 123.3° |
| C15 | C16 | H22 | H23 | 123.2° | 121.1° |
| C16 | N6 | C17 | C20 | 179.5° | 179.9° |
| C16 | N6 | C17 | O2 | 3.4° | 180.0° |
| C16 | N6 | C17 | C18 | 177.5° | 0.0° |
| N6 | C16 | C15 | H20 | 143.2° | 139.9° |
| N6 | C16 | C15 | H21 | 95.5° | 96.8° |
| N6 | C16 | H22 | H23 | 123.2° | 121.0° |
| C16 | N6 | C20 | H27 | 106.8° | 95.5° |
| C16 | N6 | C20 | H28 | 131.1° | 142.2° |
| N6 | C17 | O2 | C18 | 179.1° | 179.9° |
| N6 | C17 | C18 | C19 | 119.0° | 180.0° |
| C17 | N6 | C16 | H22 | 68.9° | 59.5° |
| C17 | N6 | C16 | H23 | 53.3° | 61.6° |
| N6 | C17 | C18 | H181 | 121.2° | 60.1° |
| N6 | C17 | C18 | H24 | 0.7° | 60.0° |
| C17 | N6 | C20 | H27 | 72.7° | 84.5° |
| C17 | N6 | C20 | H28 | 49.4° | 37.8° |
| C20 | N6 | C17 | O2 | 177.1° | 0.1° |
| C20 | N6 | C17 | C18 | 2.0° | 180.0° |
| C20 | N6 | C16 | H22 | 111.6° | 120.4° |
| C20 | N6 | C16 | H23 | 126.2° | 118.5° |
| N6 | C20 | H27 | H28 | 123.0° | 122.4° |
| O2 | C17 | C18 | C19 | 60.0° | 0.1° |
| O2 | C17 | C18 | H181 | 59.7° | 120.0° |
| O2 | C17 | C18 | H24 | 179.8° | 119.9° |
| C17 | C18 | C19 | H181 | 119.7° | 119.9° |
| C17 | C18 | C19 | H24 | 119.7° | 119.9° |
| C17 | C18 | H181 | H24 | 120.8° | 120.0° |
| C17 | C18 | C19 | H191 | 180.0° | 60.1° |
| C17 | C18 | C19 | H25 | 60.0° | 60.0° |
| C17 | C18 | C19 | H26 | 60.0° | 180.0° |
| C19 | C18 | H181 | H24 | 120.8° | 120.1° |
| C18 | C19 | H191 | H25 | 120.0° | 120.0° |
| C18 | C19 | H191 | H26 | 120.0° | 119.9° |
| C18 | C19 | H25 | H26 | 120.0° | 120.0° |
| C23 | C22 | C24 | H32 | 118.6° | 120.0° |
| C22 | C23 | H33 | H34 | 120.0° | 120.0° |
| C22 | C23 | H33 | H35 | 120.0° | 120.0° |
| C22 | C23 | H34 | H35 | 120.0° | 120.1° |
| C23 | C22 | C24 | H36 | 58.5° | 60.0° |
| C23 | C22 | C24 | H37 | 61.5° | 180.0° |
| C23 | C22 | C24 | H38 | 178.5° | 60.0° |
| C23 | C22 | C8 | H11 | 63.1° | 54.8° |
| C24 | C22 | C23 | H33 | 58.8° | 57.7° |
| C24 | C22 | C23 | H34 | 178.8° | 177.7° |
| C24 | C22 | C23 | H35 | 61.2° | 62.3° |
| C22 | C24 | H36 | H37 | 120.0° | 120.0° |
| C22 | C24 | H36 | H38 | 120.0° | 120.0° |
| C22 | C24 | H37 | H38 | 120.0° | 120.0° |
| C24 | C22 | C8 | H11 | 56.8° | 65.2° |
| C25 | C26 | C27 | C31 | 178.3° | 179.7° |
| C25 | C26 | C27 | C28 | 177.8° | 179.8° |
| C25 | C26 | C31 | C30 | 179.3° | 180.0° |
| C26 | C25 | H39 | H40 | 119.5° | 119.9° |
| C25 | C26 | C27 | H41 | 2.2° | 0.2° |
| C25 | C26 | C31 | H44 | 0.7° | 0.0° |
| C26 | C25 | C6 | H9 | 30.0° | 45.0° |
| C26 | C27 | C28 | H41 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 3.4° | 0.2° |
| C26 | C27 | C28 | C32 | 178.4° | 179.5° |
| C27 | C26 | C31 | C30 | 1.0° | 0.3° |
| C27 | C26 | C25 | H39 | 119.0° | 113.9° |
| C27 | C26 | C25 | H40 | 0.7° | 126.2° |
| C27 | C26 | C31 | H44 | 179.0° | 179.8° |
| C31 | C26 | C27 | C28 | 3.9° | 0.4° |
| C26 | C31 | C30 | C29 | 2.1° | 0.0° |
| C26 | C31 | C30 | H44 | 180.0° | 179.9° |
| C31 | C26 | C25 | H39 | 62.7° | 65.8° |
| C31 | C26 | C25 | H40 | 177.6° | 54.1° |
| C31 | C26 | C27 | H41 | 176.1° | 179.5° |
| C26 | C31 | C30 | H43 | 177.9° | 179.9° |
| C27 | C28 | C29 | C32 | 178.2° | 179.7° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C27 | C28 | C32 | C33 | 14.6° | 2.5° |
| C27 | C28 | C32 | C37 | 165.1° | 177.3° |
| C27 | C28 | C29 | H42 | 179.8° | 179.8° |
| C28 | C29 | C30 | H42 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 2.6° | 0.3° |
| C29 | C28 | C32 | C33 | 163.5° | 177.8° |
| C29 | C28 | C32 | C37 | 16.8° | 2.4° |
| C29 | C28 | C27 | H41 | 176.5° | 179.8° |
| C28 | C29 | C30 | H43 | 177.5° | 179.7° |
| C32 | C28 | C29 | C30 | 178.4° | 179.8° |
| C28 | C32 | C33 | C37 | 179.8° | 179.8° |
| C28 | C32 | C33 | C34 | 180.0° | 179.6° |
| C28 | C32 | C37 | C36 | 179.9° | 179.1° |
| C32 | C28 | C27 | H41 | 1.6° | 0.6° |
| C32 | C28 | C29 | H42 | 1.6° | 0.2° |
| C28 | C32 | C33 | H45 | 0.0° | 0.4° |
| C28 | C32 | C37 | H47 | 0.1° | 1.0° |
| C29 | C30 | C31 | H43 | 180.0° | 179.9° |
| C29 | C30 | C31 | H44 | 177.9° | 179.9° |
| C31 | C30 | C29 | H42 | 177.5° | 179.7° |
| C32 | C33 | C34 | H45 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.1° | 0.8° |
| C32 | C33 | C34 | C49 | 179.4° | 178.8° |
| C33 | C32 | C37 | C36 | 0.3° | 0.7° |
| C33 | C32 | C37 | H47 | 179.7° | 179.3° |
| C37 | C32 | C33 | C34 | 0.2° | 0.2° |
| C32 | C37 | C36 | C35 | 0.3° | 0.2° |
| C32 | C37 | C36 | H47 | 180.0° | 179.9° |
| C37 | C32 | C33 | H45 | 179.8° | 179.8° |
| C32 | C37 | C36 | H46 | 179.7° | 179.8° |
| C33 | C34 | C35 | C49 | 179.5° | 179.7° |
| C33 | C34 | C35 | C36 | 0.0° | 1.3° |
| C33 | C34 | C35 | N7 | 179.1° | 178.5° |
| C33 | C34 | C49 | C40 | 179.2° | 178.8° |
| C33 | C34 | C49 | C50 | 0.8° | 1.9° |
| C34 | C35 | C36 | N7 | 178.8° | 179.7° |
| C34 | C35 | C36 | C37 | 0.1° | 0.8° |
| C34 | C35 | N7 | C38 | 177.5° | 178.5° |
| C34 | C35 | N7 | C40 | 0.8° | 1.5° |
| C35 | C34 | C49 | C40 | 1.4° | 1.6° |
| C35 | C34 | C49 | C50 | 178.6° | 177.7° |
| C35 | C34 | C33 | H45 | 179.9° | 179.2° |
| C34 | C35 | C36 | H46 | 179.8° | 179.2° |
| C49 | C34 | C35 | C36 | 179.5° | 178.4° |
| C49 | C34 | C35 | N7 | 1.4° | 1.9° |
| C34 | C49 | C40 | N7 | 0.9° | 0.7° |
| C34 | C49 | C40 | C41 | 177.9° | 179.2° |
| C34 | C49 | C40 | C50 | 179.9° | 179.3° |
| C34 | C49 | C50 | C51 | 86.6° | 77.5° |
| C49 | C34 | C33 | H45 | 0.6° | 1.2° |
| C34 | C49 | C50 | H63 | 152.1° | 162.4° |
| C34 | C49 | C50 | H64 | 34.6° | 42.7° |
| C35 | C36 | C37 | H46 | 180.0° | 180.0° |
| C36 | C35 | N7 | C38 | 3.6° | 1.2° |
| C36 | C35 | N7 | C40 | 179.8° | 178.8° |
| C35 | C36 | C37 | H47 | 179.7° | 179.8° |
| N7 | C35 | C36 | C37 | 179.0° | 178.9° |
| C35 | N7 | C38 | C40 | 176.0° | 180.0° |
| C35 | N7 | C38 | C39 | 89.6° | 94.0° |
| C35 | N7 | C40 | C41 | 177.0° | 179.6° |
| C35 | N7 | C40 | C49 | 0.0° | 0.5° |
| N7 | C35 | C36 | H46 | 1.0° | 1.1° |
| C35 | N7 | C38 | H48 | 151.0° | 25.9° |
| C35 | N7 | C38 | H49 | 29.7° | 145.9° |
| N7 | C38 | C39 | H48 | 119.3° | 119.9° |
| N7 | C38 | C39 | H49 | 119.3° | 120.1° |
| C38 | N7 | C40 | C41 | 0.7° | 0.4° |
| C38 | N7 | C40 | C49 | 176.4° | 179.5° |
| N7 | C38 | H48 | H49 | 121.9° | 120.0° |
| N7 | C38 | C39 | H50 | 180.0° | 59.1° |
| N7 | C38 | C39 | H51 | 60.0° | 60.9° |
| N7 | C38 | C39 | H52 | 60.0° | 179.2° |
| C40 | N7 | C38 | C39 | 86.3° | 85.9° |
| N7 | C40 | C41 | C49 | 176.5° | 179.9° |
| N7 | C40 | C41 | C42 | 69.6° | 104.0° |
| N7 | C40 | C41 | C48 | 107.4° | 76.2° |
| N7 | C40 | C49 | C50 | 179.1° | 178.6° |
| C40 | N7 | C38 | H48 | 33.0° | 154.1° |
| C40 | N7 | C38 | H49 | 154.3° | 34.1° |
| C39 | C38 | H48 | H49 | 121.9° | 120.1° |
| C38 | C39 | H50 | H51 | 120.0° | 120.0° |
| C38 | C39 | H50 | H52 | 120.0° | 120.0° |
| C38 | C39 | H51 | H52 | 120.0° | 120.0° |
| C40 | C41 | C42 | C48 | 177.0° | 179.8° |
| C40 | C41 | C42 | C43 | 0.7° | 0.0° |
| C40 | C41 | C42 | N8 | 176.9° | 180.0° |
| C40 | C41 | C48 | C47 | 178.6° | 179.9° |
| C41 | C40 | C49 | C50 | 2.1° | 1.4° |
| C40 | C41 | C48 | H62 | 1.4° | 0.1° |
| C49 | C40 | C41 | C42 | 113.9° | 76.1° |
| C49 | C40 | C41 | C48 | 69.0° | 103.7° |
| C40 | C49 | C50 | C51 | 93.5° | 103.4° |
| C40 | C49 | C50 | H63 | 27.8° | 16.8° |
| C40 | C49 | C50 | H64 | 145.3° | 136.5° |
| C41 | C42 | C43 | N8 | 177.6° | 180.0° |
| C41 | C42 | C43 | O5 | 111.9° | 127.5° |
| C41 | C42 | C43 | C45 | 131.3° | 112.5° |
| C41 | C42 | N8 | C46 | 2.3° | 0.0° |
| C42 | C41 | C48 | C47 | 1.5° | 0.2° |
| C41 | C42 | C43 | H53 | 7.8° | 7.5° |
| C42 | C41 | C48 | H62 | 178.5° | 179.7° |
| C48 | C41 | C42 | C43 | 177.7° | 179.7° |
| C48 | C41 | C42 | N8 | 0.1° | 0.2° |
| C41 | C48 | C47 | C46 | 1.0° | 0.1° |
| C41 | C48 | C47 | H62 | 180.0° | 179.8° |
| C41 | C48 | C47 | H61 | 179.0° | 180.0° |
| C42 | C43 | O5 | C45 | 119.6° | 120.0° |
| C42 | C43 | O5 | H53 | 119.2° | 120.0° |
| C42 | C43 | C45 | H53 | 123.7° | 120.0° |
| C42 | C43 | O5 | C44 | 160.3° | 150.0° |
| C43 | C42 | N8 | C46 | 179.9° | 179.9° |
| C42 | C43 | C45 | H57 | 180.0° | 51.5° |
| C42 | C43 | C45 | H58 | 60.0° | 68.4° |
| C42 | C43 | C45 | H59 | 60.0° | 171.6° |
| N8 | C42 | C43 | O5 | 65.6° | 52.5° |
| N8 | C42 | C43 | C45 | 51.1° | 67.5° |
| C42 | N8 | C46 | C47 | 2.8° | 0.2° |
| N8 | C42 | C43 | H53 | 174.6° | 172.4° |
| C42 | N8 | C46 | H60 | 177.2° | 180.0° |
| O5 | C43 | C45 | H53 | 121.8° | 120.0° |
| C43 | O5 | C44 | H54 | 180.0° | 60.0° |
| C43 | O5 | C44 | H55 | 60.0° | 60.0° |
| C43 | O5 | C44 | H56 | 60.0° | 180.0° |
| O5 | C43 | C45 | H57 | 65.5° | 68.5° |
| O5 | C43 | C45 | H58 | 54.5° | 171.6° |
| O5 | C43 | C45 | H59 | 174.5° | 51.6° |
| C45 | C43 | O5 | C44 | 80.1° | 90.0° |
| C43 | C45 | H57 | H58 | 120.0° | 120.0° |
| C43 | C45 | H57 | H59 | 120.0° | 120.0° |
| C43 | C45 | H58 | H59 | 120.0° | 120.0° |
| C44 | O5 | C43 | H53 | 41.1° | 30.0° |
| O5 | C44 | H54 | H55 | 120.0° | 120.0° |
| O5 | C44 | H54 | H56 | 120.0° | 120.0° |
| O5 | C44 | H55 | H56 | 120.0° | 120.0° |
| N8 | C46 | C47 | H60 | 180.0° | 179.8° |
| N8 | C46 | C47 | C48 | 1.1° | 0.3° |
| N8 | C46 | C47 | H61 | 178.9° | 179.8° |
| C46 | C47 | C48 | H61 | 180.0° | 180.0° |
| C46 | C47 | C48 | H62 | 179.0° | 179.9° |
| C48 | C47 | C46 | H60 | 178.9° | 179.9° |
| C49 | C50 | C51 | H63 | 121.2° | 120.2° |
| C49 | C50 | C51 | H64 | 121.2° | 120.2° |
| C49 | C50 | C51 | C52 | 59.0° | 54.6° |
| C49 | C50 | C51 | C53 | 179.1° | 65.3° |
| C49 | C50 | C51 | C54 | 60.4° | 174.6° |
| C49 | C50 | H63 | H64 | 116.0° | 119.8° |
| C50 | C51 | C52 | C53 | 118.6° | 119.9° |
| C50 | C51 | C52 | C54 | 120.5° | 120.2° |
| C50 | C51 | C53 | C54 | 118.3° | 120.2° |
| C50 | C51 | C54 | O6 | 67.5° | 82.6° |
| C51 | C50 | H63 | H64 | 116.1° | 119.7° |
| C50 | C51 | C52 | H65 | 180.0° | 64.9° |
| C50 | C51 | C52 | H66 | 60.0° | 175.1° |
| C50 | C51 | C52 | H67 | 60.0° | 55.1° |
| C50 | C51 | C53 | H68 | 180.0° | 64.6° |
| C50 | C51 | C53 | H69 | 60.0° | 175.4° |
| C50 | C51 | C53 | H70 | 60.0° | 55.4° |
| C50 | C51 | C54 | H71 | 52.1° | 157.3° |
| C50 | C51 | C54 | H72 | 173.0° | 37.4° |
| C52 | C51 | C53 | C54 | 117.5° | 119.9° |
| C52 | C51 | C54 | O6 | 167.9° | 37.4° |
| C52 | C51 | C50 | H63 | 62.2° | 174.7° |
| C52 | C51 | C50 | H64 | 179.8° | 65.6° |
| C51 | C52 | H65 | H66 | 120.0° | 120.0° |
| C51 | C52 | H65 | H67 | 120.0° | 120.0° |
| C51 | C52 | H66 | H67 | 120.0° | 120.0° |
| C52 | C51 | C53 | H68 | 55.7° | 175.5° |
| C52 | C51 | C53 | H69 | 64.3° | 55.5° |
| C52 | C51 | C53 | H70 | 175.8° | 64.5° |
| C52 | C51 | C54 | H71 | 72.6° | 82.6° |
| C52 | C51 | C54 | H72 | 48.3° | 157.4° |
| C53 | C51 | C54 | O6 | 49.2° | 157.3° |
| C53 | C51 | C50 | H63 | 57.8° | 54.8° |
| C53 | C51 | C50 | H64 | 59.7° | 174.5° |
| C53 | C51 | C52 | H65 | 61.4° | 55.0° |
| C53 | C51 | C52 | H66 | 178.6° | 65.0° |
| C53 | C51 | C52 | H67 | 58.6° | 175.0° |
| C51 | C53 | H68 | H69 | 120.0° | 119.9° |
| C51 | C53 | H68 | H70 | 120.0° | 120.0° |
| C51 | C53 | H69 | H70 | 120.0° | 120.0° |
| C53 | C51 | C54 | H71 | 168.7° | 37.3° |
| C53 | C51 | C54 | H72 | 70.4° | 82.7° |
| C51 | C54 | O6 | H71 | 119.5° | 120.1° |
| C51 | C54 | O6 | H72 | 119.6° | 120.0° |
| C51 | C54 | O6 | C55 | 171.4° | 171.8° |
| C54 | C51 | C50 | H63 | 178.4° | 65.2° |
| C54 | C51 | C50 | H64 | 60.8° | 54.4° |
| C54 | C51 | C52 | H65 | 59.5° | 174.9° |
| C54 | C51 | C52 | H66 | 60.5° | 54.9° |
| C54 | C51 | C52 | H67 | 179.5° | 65.1° |
| C54 | C51 | C53 | H68 | 61.7° | 55.6° |
| C54 | C51 | C53 | H69 | 178.3° | 64.4° |
| C54 | C51 | C53 | H70 | 58.3° | 175.6° |
| C51 | C54 | H71 | H72 | 121.4° | 119.9° |
| C54 | O6 | C55 | O7 | 6.1° | 1.8° |
| O6 | C54 | H71 | H72 | 121.4° | 119.9° |
| O6 | C55 | C2 | H3 | 53.5° | 79.5° |
| C55 | O6 | C54 | H71 | 69.1° | 51.7° |
| C55 | O6 | C54 | H72 | 51.8° | 68.2° |
| O7 | C55 | C2 | H3 | 128.6° | 100.3° |
| H1 | C1 | C2 | H3 | 172.2° | 154.7° |
| H1 | C1 | C4 | H7 | 52.7° | 23.7° |
| H1 | C1 | C4 | H8 | 172.6° | 95.5° |
| H2 | C1 | C2 | H3 | 52.5° | 35.8° |
| H2 | C1 | C4 | H7 | 67.1° | 142.6° |
| H2 | C1 | C4 | H8 | 52.8° | 23.4° |
| H12 | C10 | C11 | H14 | 57.7° | 173.5° |
| H12 | C10 | C11 | H15 | 177.5° | 53.6° |
| H13 | C10 | C11 | H14 | 64.2° | 53.2° |
| H13 | C10 | C11 | H15 | 55.7° | 66.7° |
| H16 | C13 | C14 | H18 | 67.2° | 53.1° |
| H16 | C13 | C14 | H19 | 54.9° | 173.5° |
| H17 | C13 | C14 | H18 | 52.3° | 66.9° |
| H17 | C13 | C14 | H19 | 174.4° | 53.4° |
| H20 | C15 | C16 | H22 | 24.3° | 20.4° |
| H20 | C15 | C16 | H23 | 97.9° | 100.7° |
| H21 | C15 | C16 | H22 | 145.7° | 143.7° |
| H21 | C15 | C16 | H23 | 23.4° | 22.5° |
| H181 | C18 | C19 | H191 | 60.3° | 180.0° |
| H181 | C18 | C19 | H25 | 179.7° | 60.0° |
| H181 | C18 | C19 | H26 | 59.7° | 60.1° |
| H24 | C18 | C19 | H191 | 60.3° | 59.9° |
| H24 | C18 | C19 | H25 | 59.7° | 179.9° |
| H24 | C18 | C19 | H26 | 179.7° | 60.0° |
| H191 | C19 | H25 | H26 | 120.0° | 120.0° |
| H3 | C2 | N1 | H4 | 53.0° | 68.7° |
| H29 | C21 | H30 | H31 | 120.0° | 120.0° |
| H32 | C22 | C23 | H33 | 59.9° | 62.3° |
| H32 | C22 | C23 | H34 | 60.1° | 57.6° |
| H32 | C22 | C23 | H35 | 179.9° | 177.7° |
| H32 | C22 | C24 | H36 | 60.1° | NaN° |
| H32 | C22 | C24 | H37 | 179.9° | 60.0° |
| H32 | C22 | C24 | H38 | 59.9° | 60.0° |
| H32 | C22 | C8 | H11 | 176.8° | 174.8° |
| H33 | C23 | H34 | H35 | 120.0° | 119.9° |
| H36 | C24 | H37 | H38 | 120.0° | 120.0° |
| H39 | C25 | C6 | H9 | 150.2° | 75.0° |
| H40 | C25 | C6 | H9 | 90.2° | 165.1° |
| H42 | C29 | C30 | H43 | 2.5° | 0.3° |
| H5 | C3 | C4 | H7 | 72.1° | 56.2° |
| H5 | C3 | C4 | H8 | 47.8° | 63.0° |
| H6 | C3 | C4 | H7 | 47.9° | 176.5° |
| H6 | C3 | C4 | H8 | 167.8° | 57.3° |
| H43 | C30 | C31 | H44 | 2.1° | 0.2° |
| H46 | C36 | C37 | H47 | 0.3° | 0.2° |
| H48 | C38 | C39 | H50 | 60.6° | 60.8° |
| H48 | C38 | C39 | H51 | 179.3° | 179.2° |
| H48 | C38 | C39 | H52 | 59.3° | 59.3° |
| H49 | C38 | C39 | H50 | 60.7° | 179.2° |
| H49 | C38 | C39 | H51 | 59.3° | 59.2° |
| H49 | C38 | C39 | H52 | 179.3° | 60.8° |
| H50 | C39 | H51 | H52 | 120.0° | 120.0° |
| H53 | C43 | C45 | H57 | 56.4° | 171.5° |
| H53 | C43 | C45 | H58 | 176.3° | 51.5° |
| H53 | C43 | C45 | H59 | 63.7° | 68.4° |
| H54 | C44 | H55 | H56 | 120.0° | 120.0° |
| H57 | C45 | H58 | H59 | 120.0° | 120.0° |
| H60 | C46 | C47 | H61 | 1.1° | 0.0° |
| H61 | C47 | C48 | H62 | 1.0° | 0.1° |
| H65 | C52 | H66 | H67 | 120.0° | 120.0° |
| H68 | C53 | H69 | H70 | 120.0° | 120.0° |
| H9 | C6 | N3 | H10 | 170.3° | 2.2° |
