A1DKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.46Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C31 | sing | 1.46Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | O2 | sing | 1.45Å | 1.44Å | |
| O2 | C16 | sing | 1.34Å | 1.38Å | |
| C16 | O3 | doub | 1.21Å | 1.21Å | |
| C16 | C17 | sing | 1.51Å | 1.47Å | |
| C17 | C18 | sing | 1.52Å | 1.54Å | |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.52Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C20 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | N3 | sing | 1.37Å | 1.39Å | |
| N2 | C21 | sing | 1.35Å | 1.34Å | |
| C21 | O4 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | N6 | sing | 1.46Å | 1.45Å | |
| C23 | N4 | sing | 1.46Å | 1.48Å | |
| N4 | C24 | sing | 1.46Å | 1.46Å | |
| N4 | C28 | sing | 1.46Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.50Å | 1.51Å | |
| C26 | C27 | doub | 1.32Å | 1.35Å | |
| C27 | C28 | sing | 1.50Å | 1.50Å | |
| C27 | C29 | sing | 1.48Å | 1.50Å | |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C34 | sing | 1.40Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.41Å | 1.44Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | N5 | sing | 1.38Å | 1.36Å | Aromatic |
| C33 | C34 | doub | 1.36Å | 1.39Å | Aromatic |
| N5 | C35 | sing | 1.46Å | 1.46Å | |
| C35 | C36 | sing | 1.53Å | 1.56Å | |
| C36 | F1 | sing | 1.40Å | 1.32Å | |
| C36 | F2 | sing | 1.40Å | 1.32Å | |
| C36 | F3 | sing | 1.40Å | 1.31Å | |
| N6 | C37 | sing | 1.35Å | 1.34Å | |
| C37 | O5 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.51Å | 1.51Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | N7 | sing | 1.46Å | 1.48Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C39 | C41 | sing | 1.53Å | 1.52Å | |
| N7 | C42 | sing | 1.47Å | 1.48Å | |
| N7 | C43 | sing | 1.35Å | 1.34Å | |
| C43 | O6 | doub | 1.22Å | 1.23Å | |
| C43 | N8 | sing | 1.35Å | 1.35Å | |
| N8 | C44 | sing | 1.47Å | 1.47Å | |
| N8 | C48 | sing | 1.47Å | 1.46Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C45 | C46 | sing | 1.52Å | 1.52Å | |
| C46 | C47 | sing | 1.52Å | 1.54Å | |
| C46 | O7 | sing | 1.44Å | 1.41Å | |
| C46 | C50 | sing | 1.54Å | 1.55Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| O7 | C49 | sing | 1.44Å | 1.41Å | |
| C49 | N9 | sing | 1.48Å | 1.47Å | |
| N9 | C50 | sing | 1.48Å | 1.46Å | |
| N9 | C52 | sing | 1.35Å | 1.33Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C52 | O8 | doub | 1.21Å | 1.23Å | |
| C52 | C53 | sing | 1.51Å | 1.51Å | |
| C53 | C54 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.08Å | 1.08Å | |
| C33 | H40 | sing | 1.08Å | 1.08Å | |
| C34 | H41 | sing | 1.08Å | 1.08Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| C38 | H45 | sing | 1.09Å | 1.10Å | |
| C39 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| C41 | H52 | sing | 1.09Å | 1.10Å | |
| C42 | H53 | sing | 1.09Å | 1.10Å | |
| C42 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | H55 | sing | 1.09Å | 1.10Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| C45 | H58 | sing | 1.09Å | 1.10Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| C47 | H60 | sing | 1.09Å | 1.10Å | |
| C47 | H61 | sing | 1.09Å | 1.10Å | |
| C48 | H62 | sing | 1.09Å | 1.10Å | |
| C48 | H63 | sing | 1.09Å | 1.10Å | |
| C49 | H64 | sing | 1.09Å | 1.10Å | |
| C49 | H65 | sing | 1.09Å | 1.10Å | |
| C50 | H66 | sing | 1.09Å | 1.10Å | |
| C51 | H67 | sing | 1.09Å | 1.10Å | |
| C51 | H68 | sing | 1.09Å | 1.10Å | |
| C51 | H69 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H70 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C54 | H71 | sing | 1.09Å | 1.10Å | |
| C54 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H28 | sing | 1.01Å | 1.00Å | |
| N6 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 113.2° | 114.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C3 | 112.2° | 109.4° |
| O1 | C2 | C4 | 106.1° | 109.5° |
| O1 | C2 | H4 | 110.0° | 109.4° |
| C3 | C2 | C4 | 110.6° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C4 | C5 | 123.9° | 119.7° |
| C2 | C4 | N1 | 118.0° | 119.7° |
| C4 | C2 | H4 | 109.4° | 109.5° |
| C5 | C4 | N1 | 118.1° | 120.6° |
| C4 | C5 | C6 | 120.2° | 118.9° |
| C4 | C5 | C9 | 121.7° | 120.6° |
| C4 | N1 | C8 | 122.0° | 121.9° |
| C6 | C5 | C9 | 118.1° | 120.5° |
| C5 | C6 | C7 | 117.5° | 118.3° |
| C5 | C6 | H8 | 121.2° | 120.9° |
| C5 | C9 | C10 | 125.5° | 125.2° |
| C5 | C9 | N5 | 125.9° | 125.1° |
| C6 | C7 | C8 | 120.3° | 119.3° |
| C7 | C6 | H8 | 121.2° | 120.8° |
| C6 | C7 | H9 | 119.8° | 120.4° |
| C7 | C8 | N1 | 121.7° | 121.1° |
| C8 | C7 | H9 | 119.8° | 120.3° |
| C7 | C8 | H10 | 119.1° | 119.5° |
| N1 | C8 | H10 | 119.1° | 119.5° |
| C10 | C9 | N5 | 108.6° | 109.6° |
| C9 | C10 | C11 | 126.4° | 126.6° |
| C9 | C10 | C31 | 105.3° | 106.9° |
| C9 | N5 | C32 | 110.9° | 109.8° |
| C9 | N5 | C35 | 125.3° | 125.1° |
| C11 | C10 | C31 | 128.2° | 126.5° |
| C10 | C11 | C12 | 118.5° | 109.7° |
| C10 | C11 | H11 | 107.2° | 109.4° |
| C10 | C11 | H12 | 107.2° | 109.5° |
| C10 | C31 | C30 | 132.5° | 133.7° |
| C10 | C31 | C32 | 106.3° | 106.3° |
| C11 | C12 | C13 | 113.1° | 109.4° |
| C11 | C12 | C14 | 107.3° | 109.5° |
| C11 | C12 | C15 | 111.0° | 109.5° |
| C12 | C11 | H11 | 107.2° | 109.4° |
| C12 | C11 | H12 | 107.2° | 109.5° |
| C13 | C12 | C14 | 108.3° | 109.5° |
| C13 | C12 | C15 | 107.2° | 109.4° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C14 | C12 | C15 | 110.0° | 109.4° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.4° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| C12 | C15 | O2 | 107.6° | 109.2° |
| C12 | C15 | H19 | 110.0° | 109.5° |
| C12 | C15 | H20 | 109.9° | 109.5° |
| C15 | O2 | C16 | 118.3° | 117.3° |
| O2 | C15 | H19 | 109.9° | 109.5° |
| O2 | C15 | H20 | 109.9° | 109.5° |
| O2 | C16 | O3 | 118.9° | 120.3° |
| O2 | C16 | C17 | 111.9° | 119.5° |
| O3 | C16 | C17 | 129.2° | 120.2° |
| C16 | C17 | C18 | 108.9° | 110.0° |
| C16 | C17 | N3 | 107.1° | 109.0° |
| C16 | C17 | H21 | 109.9° | 109.2° |
| C18 | C17 | N3 | 112.2° | 109.8° |
| C17 | C18 | C19 | 109.1° | 111.9° |
| C18 | C17 | H21 | 108.9° | 109.8° |
| C17 | C18 | H22 | 109.5° | 109.0° |
| C17 | C18 | H23 | 109.6° | 109.0° |
| C17 | N3 | N2 | 109.9° | 110.5° |
| N3 | C17 | H21 | 109.9° | 109.0° |
| C17 | N3 | H28 | 109.4° | 111.0° |
| C18 | C19 | C20 | 110.6° | 111.0° |
| C19 | C18 | H22 | 109.6° | 109.0° |
| C19 | C18 | H23 | 109.5° | 109.0° |
| C18 | C19 | H24 | 109.2° | 109.2° |
| C18 | C19 | H25 | 109.2° | 109.1° |
| C19 | C20 | N2 | 109.0° | 108.5° |
| C20 | C19 | H24 | 109.2° | 109.2° |
| C20 | C19 | H25 | 109.2° | 109.1° |
| C19 | C20 | H26 | 109.6° | 109.6° |
| C19 | C20 | H27 | 109.6° | 109.7° |
| C20 | N2 | N3 | 118.0° | 119.5° |
| C20 | N2 | C21 | 123.2° | 120.8° |
| N2 | C20 | H26 | 109.6° | 109.6° |
| N2 | C20 | H27 | 109.6° | 109.6° |
| N3 | N2 | C21 | 118.6° | 119.8° |
| N2 | N3 | H28 | 109.4° | 111.0° |
| N2 | C21 | O4 | 120.4° | 120.5° |
| N2 | C21 | C22 | 118.2° | 119.1° |
| O4 | C21 | C22 | 121.4° | 120.4° |
| C21 | C22 | C23 | 108.8° | 109.5° |
| C21 | C22 | N6 | 111.5° | 109.5° |
| C21 | C22 | H29 | 108.8° | 109.4° |
| C23 | C22 | N6 | 109.4° | 109.5° |
| C22 | C23 | N4 | 110.0° | 109.6° |
| C23 | C22 | H29 | 108.7° | 109.5° |
| C22 | C23 | H30 | 109.3° | 109.5° |
| C22 | C23 | H31 | 109.3° | 109.4° |
| C22 | N6 | C37 | 119.4° | 120.0° |
| N6 | C22 | H29 | 109.6° | 109.5° |
| C22 | N6 | H44 | 120.3° | 120.0° |
| C23 | N4 | C24 | 112.3° | 112.6° |
| C23 | N4 | C28 | 111.0° | 112.9° |
| N4 | C23 | H30 | 109.4° | 109.5° |
| N4 | C23 | H31 | 109.3° | 109.4° |
| C24 | N4 | C28 | 112.5° | 111.6° |
| N4 | C24 | C25 | 111.1° | 109.5° |
| N4 | C24 | H32 | 109.0° | 109.6° |
| N4 | C24 | H33 | 109.1° | 109.4° |
| N4 | C28 | C27 | 111.6° | 110.5° |
| N4 | C28 | H37 | 109.0° | 109.2° |
| N4 | C28 | H38 | 108.9° | 109.3° |
| C24 | C25 | C26 | 111.5° | 110.3° |
| C25 | C24 | H32 | 109.1° | 109.5° |
| C25 | C24 | H33 | 109.0° | 109.5° |
| C24 | C25 | H34 | 109.0° | 109.3° |
| C24 | C25 | H35 | 109.0° | 109.3° |
| C25 | C26 | C27 | 120.9° | 123.0° |
| C26 | C25 | H34 | 109.0° | 109.3° |
| C26 | C25 | H35 | 109.0° | 109.3° |
| C25 | C26 | H36 | 119.6° | 118.5° |
| C26 | C27 | C28 | 124.0° | 122.7° |
| C26 | C27 | C29 | 119.4° | 118.3° |
| C27 | C26 | H36 | 119.5° | 118.5° |
| C28 | C27 | C29 | 116.6° | 119.0° |
| C27 | C28 | H37 | 109.0° | 109.2° |
| C27 | C28 | H38 | 109.0° | 109.3° |
| C27 | C29 | C30 | 119.7° | 120.5° |
| C27 | C29 | C34 | 119.8° | 119.5° |
| C30 | C29 | C34 | 120.5° | 120.0° |
| C29 | C30 | C31 | 119.1° | 119.4° |
| C29 | C30 | H39 | 120.4° | 120.3° |
| C29 | C34 | C33 | 120.6° | 120.8° |
| C29 | C34 | H41 | 119.7° | 119.6° |
| C30 | C31 | C32 | 121.2° | 120.0° |
| C31 | C30 | H39 | 120.4° | 120.3° |
| C31 | C32 | C33 | 118.2° | 119.6° |
| C31 | C32 | N5 | 108.9° | 107.4° |
| C33 | C32 | N5 | 132.8° | 133.0° |
| C32 | C33 | C34 | 120.3° | 120.2° |
| C32 | C33 | H40 | 119.8° | 119.9° |
| C32 | N5 | C35 | 123.2° | 125.1° |
| C34 | C33 | H40 | 119.8° | 119.9° |
| C33 | C34 | H41 | 119.7° | 119.6° |
| N5 | C35 | C36 | 107.0° | 109.5° |
| N5 | C35 | H42 | 110.1° | 109.4° |
| N5 | C35 | H43 | 110.1° | 109.5° |
| C35 | C36 | F1 | 113.2° | 109.5° |
| C35 | C36 | F2 | 111.5° | 109.5° |
| C35 | C36 | F3 | 111.8° | 109.5° |
| C36 | C35 | H42 | 110.1° | 109.5° |
| C36 | C35 | H43 | 110.1° | 109.5° |
| F1 | C36 | F2 | 106.8° | 109.5° |
| F1 | C36 | F3 | 105.6° | 109.4° |
| F2 | C36 | F3 | 107.5° | 109.5° |
| N6 | C37 | O5 | 123.1° | 120.0° |
| N6 | C37 | C38 | 113.8° | 120.0° |
| C37 | N6 | H44 | 120.3° | 120.0° |
| O5 | C37 | C38 | 123.0° | 120.0° |
| C37 | C38 | C39 | 111.6° | 109.5° |
| C37 | C38 | N7 | 108.0° | 109.5° |
| C37 | C38 | H45 | 108.8° | 109.5° |
| C39 | C38 | N7 | 110.7° | 109.4° |
| C38 | C39 | C40 | 111.3° | 109.5° |
| C38 | C39 | C41 | 108.5° | 109.5° |
| C39 | C38 | H45 | 108.5° | 109.5° |
| C38 | C39 | H46 | 108.7° | 109.5° |
| C38 | N7 | C42 | 119.5° | 120.0° |
| C38 | N7 | C43 | 115.5° | 120.0° |
| N7 | C38 | H45 | 109.3° | 109.4° |
| C40 | C39 | C41 | 111.0° | 109.4° |
| C40 | C39 | H46 | 108.5° | 109.5° |
| C39 | C40 | H47 | 109.5° | 109.4° |
| C39 | C40 | H48 | 109.5° | 109.5° |
| C39 | C40 | H49 | 109.5° | 109.4° |
| C41 | C39 | H46 | 108.8° | 109.4° |
| C39 | C41 | H50 | 109.5° | 109.5° |
| C39 | C41 | H51 | 109.5° | 109.5° |
| C39 | C41 | H52 | 109.4° | 109.4° |
| C42 | N7 | C43 | 123.8° | 120.0° |
| N7 | C42 | H53 | 109.5° | 109.5° |
| N7 | C42 | H54 | 109.5° | 109.5° |
| N7 | C42 | H55 | 109.5° | 109.5° |
| N7 | C43 | O6 | 120.8° | 120.0° |
| N7 | C43 | N8 | 120.4° | 120.0° |
| O6 | C43 | N8 | 118.8° | 120.0° |
| C43 | N8 | C44 | 126.1° | 120.5° |
| C43 | N8 | C48 | 121.5° | 120.6° |
| C44 | N8 | C48 | 111.6° | 118.9° |
| N8 | C44 | C45 | 105.2° | 108.7° |
| N8 | C44 | H56 | 110.5° | 109.6° |
| N8 | C44 | H57 | 110.5° | 109.8° |
| N8 | C48 | C47 | 103.7° | 108.7° |
| N8 | C48 | H62 | 110.9° | 109.6° |
| N8 | C48 | H63 | 110.9° | 109.7° |
| C44 | C45 | C46 | 109.1° | 109.4° |
| C45 | C44 | H56 | 110.5° | 109.6° |
| C45 | C44 | H57 | 110.5° | 109.6° |
| C44 | C45 | H58 | 109.6° | 109.4° |
| C44 | C45 | H59 | 109.6° | 109.5° |
| C45 | C46 | C47 | 108.5° | 111.1° |
| C45 | C46 | O7 | 106.7° | 110.3° |
| C45 | C46 | C50 | 109.2° | 110.4° |
| C46 | C45 | H58 | 109.6° | 109.5° |
| C46 | C45 | H59 | 109.6° | 109.5° |
| C47 | C46 | O7 | 108.3° | 110.3° |
| C47 | C46 | C50 | 118.5° | 110.4° |
| C46 | C47 | C48 | 111.9° | 109.4° |
| C46 | C47 | H60 | 108.8° | 109.5° |
| C46 | C47 | H61 | 108.9° | 109.5° |
| O7 | C46 | C50 | 105.1° | 104.2° |
| C46 | O7 | C49 | 107.8° | 103.9° |
| C46 | C50 | N9 | 99.5° | 104.6° |
| C46 | C50 | C51 | 113.7° | 110.4° |
| C46 | C50 | H66 | 110.3° | 110.3° |
| C48 | C47 | H60 | 108.9° | 109.5° |
| C48 | C47 | H61 | 108.9° | 109.5° |
| C47 | C48 | H62 | 110.9° | 109.6° |
| C47 | C48 | H63 | 110.9° | 109.6° |
| O7 | C49 | N9 | 105.9° | 105.8° |
| O7 | C49 | H64 | 110.4° | 110.1° |
| O7 | C49 | H65 | 110.4° | 110.3° |
| C49 | N9 | C50 | 109.7° | 106.0° |
| C49 | N9 | C52 | 121.9° | 127.1° |
| N9 | C49 | H64 | 110.4° | 110.2° |
| N9 | C49 | H65 | 110.3° | 110.2° |
| C50 | N9 | C52 | 128.2° | 126.9° |
| N9 | C50 | C51 | 111.0° | 110.4° |
| N9 | C50 | H66 | 111.4° | 110.6° |
| N9 | C52 | O8 | 119.4° | 120.0° |
| N9 | C52 | C53 | 123.1° | 119.9° |
| C51 | C50 | H66 | 110.5° | 110.4° |
| C50 | C51 | H67 | 109.5° | 109.4° |
| C50 | C51 | H68 | 109.5° | 109.4° |
| C50 | C51 | H69 | 109.4° | 109.4° |
| O8 | C52 | C53 | 117.6° | 120.0° |
| C52 | C53 | C54 | 111.5° | 109.4° |
| C52 | C53 | H531 | 109.0° | 109.5° |
| C52 | C53 | H70 | 109.0° | 109.5° |
| C54 | C53 | H531 | 109.0° | 109.4° |
| C54 | C53 | H70 | 108.9° | 109.5° |
| C53 | C54 | H541 | 109.5° | 109.5° |
| C53 | C54 | H71 | 109.5° | 109.5° |
| C53 | C54 | H72 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H13 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.6° |
| H22 | C18 | H23 | 109.5° | 108.9° |
| H24 | C19 | H25 | 109.5° | 109.1° |
| H26 | C20 | H27 | 109.5° | 109.8° |
| H30 | C23 | H31 | 109.5° | 109.4° |
| H32 | C24 | H33 | 109.5° | 109.5° |
| H34 | C25 | H35 | 109.5° | 109.3° |
| H37 | C28 | H38 | 109.5° | 109.3° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H42 | C35 | H43 | 109.4° | 109.4° |
| H47 | C40 | H48 | 109.5° | 109.5° |
| H47 | C40 | H49 | 109.5° | 109.4° |
| H48 | C40 | H49 | 109.5° | 109.5° |
| H50 | C41 | H51 | 109.4° | 109.5° |
| H50 | C41 | H52 | 109.5° | 109.5° |
| H51 | C41 | H52 | 109.5° | 109.5° |
| H53 | C42 | H54 | 109.4° | 109.4° |
| H53 | C42 | H55 | 109.5° | 109.4° |
| H54 | C42 | H55 | 109.5° | 109.5° |
| H56 | C44 | H57 | 109.5° | 109.6° |
| H58 | C45 | H59 | 109.5° | 109.5° |
| H60 | C47 | H61 | 109.5° | 109.5° |
| H62 | C48 | H63 | 109.5° | 109.6° |
| H64 | C49 | H65 | 109.5° | 110.2° |
| H67 | C51 | H68 | 109.5° | 109.5° |
| H67 | C51 | H69 | 109.5° | 109.5° |
| H68 | C51 | H69 | 109.5° | 109.5° |
| H531 | C53 | H70 | 109.5° | 109.5° |
| H541 | C54 | H71 | 109.5° | 109.5° |
| H541 | C54 | H72 | 109.5° | 109.5° |
| H71 | C54 | H72 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 75.4° | 90.0° |
| C1 | O1 | C2 | C4 | 163.6° | 150.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | O1 | C2 | H4 | 45.4° | 30.0° |
| O1 | C2 | C3 | C4 | 118.3° | 120.0° |
| O1 | C2 | C3 | H4 | 121.7° | 120.0° |
| O1 | C2 | C4 | H4 | 118.6° | 120.0° |
| O1 | C2 | C4 | C5 | 107.4° | 132.4° |
| O1 | C2 | C4 | N1 | 71.2° | 48.0° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H5 | 180.0° | 74.2° |
| O1 | C2 | C3 | H6 | 60.0° | 165.8° |
| O1 | C2 | C3 | H7 | 60.0° | 45.8° |
| C3 | C2 | C4 | H4 | 119.5° | 120.1° |
| C3 | C2 | C4 | C5 | 130.7° | 107.7° |
| C3 | C2 | C4 | N1 | 50.7° | 72.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C4 | C5 | N1 | 178.6° | 179.7° |
| C2 | C4 | C5 | C6 | 179.6° | 180.0° |
| C2 | C4 | C5 | C9 | 0.4° | 0.0° |
| C2 | C4 | N1 | C8 | 179.4° | 179.7° |
| C4 | C2 | C3 | H5 | 61.7° | 45.8° |
| C4 | C2 | C3 | H6 | 178.3° | 74.2° |
| C4 | C2 | C3 | H7 | 58.3° | 165.8° |
| C4 | C5 | C6 | C9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.8° | 0.0° |
| C5 | C4 | N1 | C8 | 2.0° | 0.6° |
| C4 | C5 | C9 | C10 | 114.5° | 124.4° |
| C4 | C5 | C9 | N5 | 66.7° | 55.5° |
| C5 | C4 | C2 | H4 | 11.2° | 12.4° |
| C4 | C5 | C6 | H8 | 178.2° | 179.9° |
| N1 | C4 | C5 | C6 | 1.1° | 0.3° |
| N1 | C4 | C5 | C9 | 178.9° | 179.7° |
| C4 | N1 | C8 | C7 | 3.7° | 0.7° |
| N1 | C4 | C2 | H4 | 170.2° | 167.9° |
| C4 | N1 | C8 | H10 | 176.3° | 179.7° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.4° | 0.0° |
| C6 | C5 | C9 | C10 | 65.5° | 55.6° |
| C6 | C5 | C9 | N5 | 113.3° | 124.6° |
| C5 | C6 | C7 | H9 | 176.7° | 179.9° |
| C9 | C5 | C6 | C7 | 178.2° | 180.0° |
| C5 | C9 | C10 | N5 | 179.0° | 179.9° |
| C5 | C9 | C10 | C11 | 1.7° | 0.3° |
| C5 | C9 | C10 | C31 | 177.7° | 179.9° |
| C5 | C9 | N5 | C32 | 176.9° | 179.9° |
| C5 | C9 | N5 | C35 | 5.1° | 0.1° |
| C9 | C5 | C6 | H8 | 1.8° | 0.1° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 4.4° | 0.3° |
| C6 | C7 | C8 | H10 | 175.6° | 180.0° |
| C7 | C8 | N1 | H10 | 180.0° | 179.6° |
| C8 | C7 | C6 | H8 | 176.6° | 179.9° |
| N1 | C8 | C7 | H9 | 175.6° | 179.7° |
| C9 | C10 | C11 | C31 | 175.1° | 179.7° |
| C9 | C10 | C11 | C12 | 96.4° | 106.8° |
| C9 | C10 | C31 | C30 | 178.8° | 179.8° |
| C9 | C10 | C31 | C32 | 0.1° | 0.3° |
| C10 | C9 | N5 | C32 | 2.1° | 0.3° |
| C10 | C9 | N5 | C35 | 173.8° | 179.9° |
| C9 | C10 | C11 | H11 | 24.9° | 13.2° |
| C9 | C10 | C11 | H12 | 142.4° | 133.1° |
| N5 | C9 | C10 | C11 | 177.3° | 179.8° |
| N5 | C9 | C10 | C31 | 1.3° | 0.0° |
| C9 | N5 | C32 | C31 | 2.1° | 0.5° |
| C9 | N5 | C32 | C33 | 179.9° | 179.6° |
| C9 | N5 | C32 | C35 | 172.0° | 179.8° |
| C9 | N5 | C35 | C36 | 85.5° | 89.8° |
| C9 | N5 | C35 | H42 | 34.1° | 150.2° |
| C9 | N5 | C35 | H43 | 154.9° | 30.3° |
| C10 | C11 | C12 | H11 | 121.3° | 120.0° |
| C10 | C11 | C12 | H12 | 121.3° | 120.1° |
| C10 | C11 | C12 | C13 | 57.4° | 52.2° |
| C10 | C11 | C12 | C14 | 176.7° | 67.8° |
| C10 | C11 | C12 | C15 | 63.0° | 172.2° |
| C11 | C10 | C31 | C30 | 2.9° | 0.4° |
| C11 | C10 | C31 | C32 | 176.0° | 179.5° |
| C10 | C11 | H11 | H12 | 115.9° | 119.9° |
| C31 | C10 | C11 | C12 | 88.5° | 73.5° |
| C10 | C31 | C30 | C29 | 180.0° | 179.5° |
| C10 | C31 | C30 | C32 | 178.7° | 179.9° |
| C10 | C31 | C32 | C33 | 179.5° | 179.6° |
| C10 | C31 | C32 | N5 | 1.2° | 0.4° |
| C31 | C10 | C11 | H11 | 150.3° | 166.5° |
| C31 | C10 | C11 | H12 | 32.8° | 46.6° |
| C10 | C31 | C30 | H39 | 0.0° | 0.5° |
| C11 | C12 | C13 | C14 | 118.7° | 120.0° |
| C11 | C12 | C13 | C15 | 122.7° | 120.0° |
| C11 | C12 | C14 | C15 | 120.9° | 120.1° |
| C11 | C12 | C15 | O2 | 67.4° | 90.8° |
| C12 | C11 | H11 | H12 | 115.9° | 119.9° |
| C11 | C12 | C13 | H13 | 180.0° | 56.2° |
| C11 | C12 | C13 | H14 | 60.0° | 176.2° |
| C11 | C12 | C13 | H15 | 60.0° | 63.8° |
| C11 | C12 | C14 | H16 | 180.0° | 69.7° |
| C11 | C12 | C14 | H17 | 60.0° | 170.4° |
| C11 | C12 | C14 | H18 | 60.0° | 50.3° |
| C11 | C12 | C15 | H19 | 52.3° | 149.3° |
| C11 | C12 | C15 | H20 | 172.9° | 29.1° |
| C13 | C12 | C14 | C15 | 116.8° | 120.0° |
| C13 | C12 | C15 | O2 | 168.7° | 29.2° |
| C13 | C12 | C11 | H11 | 63.8° | 172.2° |
| C13 | C12 | C11 | H12 | 178.7° | 67.9° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 120.1° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C14 | H16 | 57.7° | 170.4° |
| C13 | C12 | C14 | H17 | 62.4° | 50.4° |
| C13 | C12 | C14 | H18 | 177.7° | 69.6° |
| C13 | C12 | C15 | H19 | 71.6° | 90.7° |
| C13 | C12 | C15 | H20 | 49.0° | 149.1° |
| C14 | C12 | C15 | O2 | 51.2° | 149.2° |
| C14 | C12 | C11 | H11 | 55.5° | 52.2° |
| C14 | C12 | C11 | H12 | 62.0° | 172.1° |
| C14 | C12 | C13 | H13 | 61.3° | 63.8° |
| C14 | C12 | C13 | H14 | 178.7° | 56.2° |
| C14 | C12 | C13 | H15 | 58.7° | 176.2° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| C14 | C12 | C15 | H19 | 170.9° | 29.2° |
| C14 | C12 | C15 | H20 | 68.5° | 91.0° |
| C12 | C15 | O2 | H19 | 119.7° | 119.9° |
| C12 | C15 | O2 | H20 | 119.7° | 119.9° |
| C12 | C15 | O2 | C16 | 172.0° | 177.1° |
| C15 | C12 | C11 | H11 | 175.7° | 67.8° |
| C15 | C12 | C11 | H12 | 58.2° | 52.1° |
| C15 | C12 | C13 | H13 | 57.4° | 176.3° |
| C15 | C12 | C13 | H14 | 62.6° | 63.7° |
| C15 | C12 | C13 | H15 | 177.3° | 56.2° |
| C15 | C12 | C14 | H16 | 59.1° | 50.4° |
| C15 | C12 | C14 | H17 | 179.2° | 69.6° |
| C15 | C12 | C14 | H18 | 60.9° | 170.4° |
| C12 | C15 | H19 | H20 | 120.9° | 120.1° |
| C15 | O2 | C16 | O3 | 9.9° | 0.7° |
| C15 | O2 | C16 | C17 | 170.1° | 179.2° |
| O2 | C15 | H19 | H20 | 120.9° | 120.1° |
| O2 | C16 | O3 | C17 | 180.0° | 179.9° |
| O2 | C16 | C17 | C18 | 69.9° | 154.9° |
| O2 | C16 | C17 | N3 | 168.6° | 34.6° |
| C16 | O2 | C15 | H19 | 68.3° | 57.1° |
| C16 | O2 | C15 | H20 | 52.3° | 63.1° |
| O2 | C16 | C17 | H21 | 49.3° | 84.4° |
| O3 | C16 | C17 | C18 | 110.1° | 25.0° |
| O3 | C16 | C17 | N3 | 11.4° | 145.4° |
| O3 | C16 | C17 | H21 | 130.7° | 95.6° |
| C16 | C17 | C18 | N3 | 118.4° | 119.9° |
| C16 | C17 | C18 | H21 | 119.8° | 120.3° |
| C16 | C17 | N3 | H21 | 119.3° | 119.1° |
| C16 | C17 | C18 | C19 | 173.8° | 154.8° |
| C16 | C17 | N3 | N2 | 173.0° | 174.1° |
| C16 | C17 | C18 | H22 | 53.9° | 34.1° |
| C16 | C17 | C18 | H23 | 66.2° | 84.6° |
| C16 | C17 | N3 | H28 | 67.0° | 50.5° |
| C18 | C17 | N3 | H21 | 121.3° | 120.3° |
| C17 | C18 | C19 | H22 | 119.9° | 120.6° |
| C17 | C18 | C19 | H23 | 120.0° | 120.6° |
| C17 | C18 | C19 | C20 | 55.4° | 24.0° |
| C18 | C17 | N3 | N2 | 53.5° | 65.3° |
| C17 | C18 | H22 | H23 | 120.2° | 118.8° |
| C17 | C18 | C19 | H24 | 175.6° | 96.5° |
| C17 | C18 | C19 | H25 | 64.7° | 144.3° |
| C18 | C17 | N3 | H28 | 173.6° | 171.0° |
| N3 | C17 | C18 | C19 | 55.5° | 34.9° |
| C17 | N3 | N2 | C20 | 55.2° | 31.2° |
| C17 | N3 | N2 | H28 | 120.1° | 123.6° |
| C17 | N3 | N2 | C21 | 130.2° | 148.7° |
| N3 | C17 | C18 | H22 | 64.5° | 85.7° |
| N3 | C17 | C18 | H23 | 175.4° | 155.5° |
| C18 | C19 | C20 | H24 | 120.2° | 120.5° |
| C18 | C19 | C20 | H25 | 120.2° | 120.3° |
| C18 | C19 | C20 | N2 | 53.7° | 56.8° |
| C19 | C18 | C17 | H21 | 66.3° | 85.0° |
| C19 | C18 | H22 | H23 | 120.1° | 118.8° |
| C18 | C19 | H24 | H25 | 119.5° | 119.2° |
| C18 | C19 | C20 | H26 | 66.3° | 176.4° |
| C18 | C19 | C20 | H27 | 173.6° | 62.9° |
| C19 | C20 | N2 | H26 | 119.9° | 119.7° |
| C19 | C20 | N2 | H27 | 119.9° | 119.8° |
| C19 | C20 | N2 | N3 | 55.5° | 29.2° |
| C19 | C20 | N2 | C21 | 130.1° | 150.9° |
| C20 | C19 | C18 | H22 | 64.5° | 144.6° |
| C20 | C19 | C18 | H23 | 175.4° | 96.7° |
| C20 | C19 | H24 | H25 | 119.5° | 119.2° |
| C19 | C20 | H26 | H27 | 120.3° | 120.6° |
| C20 | N2 | N3 | C21 | 174.6° | 179.9° |
| C20 | N2 | C21 | O4 | 4.5° | 0.3° |
| C20 | N2 | C21 | C22 | 172.9° | 179.6° |
| N2 | C20 | C19 | H24 | 173.8° | 63.7° |
| N2 | C20 | C19 | H25 | 66.5° | 177.1° |
| N2 | C20 | H26 | H27 | 120.2° | 120.4° |
| C20 | N2 | N3 | H28 | 175.2° | 154.8° |
| N3 | N2 | C21 | O4 | 178.9° | 179.6° |
| N3 | N2 | C21 | C22 | 1.4° | 0.4° |
| N2 | N3 | C17 | H21 | 67.7° | 55.0° |
| N3 | N2 | C20 | H26 | 64.4° | 148.8° |
| N3 | N2 | C20 | H27 | 175.5° | 90.6° |
| N2 | C21 | O4 | C22 | 177.4° | 179.9° |
| N2 | C21 | C22 | C23 | 76.0° | 175.7° |
| N2 | C21 | C22 | N6 | 163.4° | 64.3° |
| C21 | N2 | C20 | H26 | 110.0° | 31.2° |
| C21 | N2 | C20 | H27 | 10.1° | 89.3° |
| N2 | C21 | C22 | H29 | 42.3° | 55.7° |
| C21 | N2 | N3 | H28 | 10.1° | 25.1° |
| O4 | C21 | C22 | C23 | 106.6° | 4.3° |
| O4 | C21 | C22 | N6 | 14.0° | 115.6° |
| O4 | C21 | C22 | H29 | 135.1° | 124.4° |
| C21 | C22 | C23 | N6 | 122.0° | 120.0° |
| C21 | C22 | C23 | H29 | 118.4° | 120.0° |
| C21 | C22 | N6 | H29 | 120.6° | 120.0° |
| C21 | C22 | C23 | N4 | 142.4° | 166.5° |
| C21 | C22 | N6 | C37 | 121.1° | 63.5° |
| C21 | C22 | C23 | H30 | 97.6° | 73.5° |
| C21 | C22 | C23 | H31 | 22.3° | 46.4° |
| C21 | C22 | N6 | H44 | 58.9° | 116.5° |
| C23 | C22 | N6 | H29 | 119.1° | 120.0° |
| C22 | C23 | N4 | H30 | 120.1° | 120.1° |
| C22 | C23 | N4 | H31 | 120.0° | 120.0° |
| C22 | C23 | N4 | C24 | 92.2° | 156.0° |
| C22 | C23 | N4 | C28 | 140.9° | 28.6° |
| C23 | C22 | N6 | C37 | 118.6° | 56.5° |
| C22 | C23 | H30 | H31 | 119.8° | 119.9° |
| C23 | C22 | N6 | H44 | 61.4° | 123.5° |
| N6 | C22 | C23 | N4 | 95.7° | 73.6° |
| C22 | N6 | C37 | H44 | 180.0° | 180.0° |
| C22 | N6 | C37 | O5 | 0.3° | 3.8° |
| C22 | N6 | C37 | C38 | 176.2° | 176.1° |
| N6 | C22 | C23 | H30 | 24.4° | 46.5° |
| N6 | C22 | C23 | H31 | 144.3° | 166.4° |
| C23 | N4 | C24 | C28 | 126.1° | 128.1° |
| C23 | N4 | C24 | C25 | 170.9° | 165.1° |
| C23 | N4 | C28 | C27 | 172.4° | 178.2° |
| N4 | C23 | C22 | H29 | 24.0° | 46.5° |
| N4 | C23 | H30 | H31 | 119.8° | 119.9° |
| C23 | N4 | C24 | H32 | 50.7° | 74.8° |
| C23 | N4 | C24 | H33 | 68.8° | 45.2° |
| C23 | N4 | C28 | H37 | 52.1° | 61.6° |
| C23 | N4 | C28 | H38 | 67.3° | 57.9° |
| N4 | C24 | C25 | H32 | 120.2° | 120.1° |
| N4 | C24 | C25 | H33 | 120.2° | 119.9° |
| N4 | C24 | C25 | C26 | 45.6° | 46.2° |
| C24 | N4 | C28 | C27 | 45.6° | 50.3° |
| C24 | N4 | C23 | H30 | 27.9° | 84.0° |
| C24 | N4 | C23 | H31 | 147.8° | 35.9° |
| N4 | C24 | H32 | H33 | 119.2° | 120.0° |
| N4 | C24 | C25 | H34 | 74.7° | 74.0° |
| N4 | C24 | C25 | H35 | 165.9° | 166.4° |
| C24 | N4 | C28 | H37 | 74.8° | 170.5° |
| C24 | N4 | C28 | H38 | 165.9° | 70.0° |
| C28 | N4 | C24 | C25 | 62.9° | 66.8° |
| N4 | C28 | C27 | C26 | 14.1° | 17.0° |
| N4 | C28 | C27 | H37 | 120.3° | 120.2° |
| N4 | C28 | C27 | H38 | 120.3° | 120.3° |
| N4 | C28 | C27 | C29 | 167.5° | 162.9° |
| C28 | N4 | C23 | H30 | 99.0° | 148.6° |
| C28 | N4 | C23 | H31 | 20.9° | 91.5° |
| C28 | N4 | C24 | H32 | 176.8° | 53.3° |
| C28 | N4 | C24 | H33 | 57.3° | 173.3° |
| N4 | C28 | H37 | H38 | 119.0° | 119.5° |
| C24 | C25 | C26 | H34 | 120.3° | 120.2° |
| C24 | C25 | C26 | H35 | 120.3° | 120.1° |
| C24 | C25 | C26 | C27 | 15.0° | 14.7° |
| C25 | C24 | H32 | H33 | 119.3° | 120.0° |
| C24 | C25 | H34 | H35 | 119.1° | 119.6° |
| C24 | C25 | C26 | H36 | 165.0° | 165.5° |
| C25 | C26 | C27 | H36 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.5° | 0.0° |
| C25 | C26 | C27 | C29 | 177.9° | 179.9° |
| C26 | C25 | C24 | H32 | 165.8° | 73.9° |
| C26 | C25 | C24 | H33 | 74.6° | 166.1° |
| C26 | C25 | H34 | H35 | 119.1° | 119.7° |
| C26 | C27 | C28 | C29 | 178.4° | 179.9° |
| C26 | C27 | C29 | C30 | 160.3° | 176.2° |
| C26 | C27 | C29 | C34 | 18.7° | 3.8° |
| C27 | C26 | C25 | H34 | 105.3° | 105.6° |
| C27 | C26 | C25 | H35 | 135.3° | 134.8° |
| C26 | C27 | C28 | H37 | 106.3° | 137.2° |
| C26 | C27 | C28 | H38 | 134.4° | 103.4° |
| C28 | C27 | C29 | C30 | 21.2° | 3.9° |
| C28 | C27 | C29 | C34 | 159.8° | 176.0° |
| C28 | C27 | C26 | H36 | 179.5° | 179.8° |
| C27 | C28 | H37 | H38 | 119.1° | 119.5° |
| C27 | C29 | C30 | C34 | 179.0° | 180.0° |
| C27 | C29 | C30 | C31 | 178.1° | 179.7° |
| C27 | C29 | C34 | C33 | 178.4° | 179.9° |
| C29 | C27 | C26 | H36 | 2.1° | 0.0° |
| C29 | C27 | C28 | H37 | 72.1° | 42.7° |
| C29 | C27 | C28 | H38 | 47.2° | 76.8° |
| C27 | C29 | C30 | H39 | 1.9° | 0.3° |
| C27 | C29 | C34 | H41 | 1.6° | 0.1° |
| C29 | C30 | C31 | H39 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 1.3° | 0.5° |
| C30 | C29 | C34 | C33 | 0.6° | 0.1° |
| C30 | C29 | C34 | H41 | 179.4° | 179.8° |
| C34 | C29 | C30 | C31 | 0.9° | 0.3° |
| C29 | C34 | C33 | C32 | 0.7° | 0.0° |
| C29 | C34 | C33 | H41 | 180.0° | 179.9° |
| C34 | C29 | C30 | H39 | 179.1° | 179.7° |
| C29 | C34 | C33 | H40 | 179.3° | 180.0° |
| C30 | C31 | C32 | C33 | 1.4° | 0.3° |
| C30 | C31 | C32 | N5 | 179.8° | 179.6° |
| C31 | C32 | C33 | N5 | 177.9° | 180.0° |
| C31 | C32 | C33 | C34 | 1.1° | 0.1° |
| C31 | C32 | N5 | C35 | 174.0° | 179.8° |
| C32 | C31 | C30 | H39 | 178.7° | 179.5° |
| C31 | C32 | C33 | H40 | 178.9° | 179.9° |
| C32 | C33 | C34 | H40 | 180.0° | 180.0° |
| C33 | C32 | N5 | C35 | 8.0° | 0.2° |
| C32 | C33 | C34 | H41 | 179.3° | 179.9° |
| N5 | C32 | C33 | C34 | 179.0° | 179.9° |
| C32 | N5 | C35 | C36 | 85.3° | 90.0° |
| N5 | C32 | C33 | H40 | 1.0° | 0.2° |
| C32 | N5 | C35 | H42 | 155.1° | 30.1° |
| C32 | N5 | C35 | H43 | 34.3° | 150.0° |
| N5 | C35 | C36 | H42 | 119.6° | 120.0° |
| N5 | C35 | C36 | H43 | 119.6° | 120.0° |
| N5 | C35 | C36 | F1 | 56.9° | 60.0° |
| N5 | C35 | C36 | F2 | 177.4° | 180.0° |
| N5 | C35 | C36 | F3 | 62.2° | 60.0° |
| N5 | C35 | H42 | H43 | 121.1° | 120.0° |
| C35 | C36 | F1 | F2 | 123.1° | 120.1° |
| C35 | C36 | F1 | F3 | 122.6° | 120.0° |
| C35 | C36 | F2 | F3 | 122.8° | 120.0° |
| C36 | C35 | H42 | H43 | 121.2° | 120.0° |
| F1 | C36 | F2 | F3 | 113.0° | 120.0° |
| F1 | C36 | C35 | H42 | 176.6° | 180.0° |
| F1 | C36 | C35 | H43 | 62.7° | 60.1° |
| F2 | C36 | C35 | H42 | 63.0° | 60.0° |
| F2 | C36 | C35 | H43 | 57.8° | 60.0° |
| F3 | C36 | C35 | H42 | 57.4° | 60.0° |
| F3 | C36 | C35 | H43 | 178.2° | 180.0° |
| N6 | C37 | O5 | C38 | 176.2° | 180.0° |
| N6 | C37 | C38 | C39 | 124.6° | 88.9° |
| N6 | C37 | C38 | N7 | 113.6° | 151.1° |
| C37 | N6 | C22 | H29 | 0.5° | 176.5° |
| N6 | C37 | C38 | H45 | 4.9° | 31.1° |
| O5 | C37 | C38 | C39 | 58.9° | 91.1° |
| O5 | C37 | C38 | N7 | 62.9° | 28.8° |
| O5 | C37 | C38 | H45 | 178.6° | 148.8° |
| O5 | C37 | N6 | H44 | 179.7° | 176.1° |
| C37 | C38 | C39 | N7 | 120.3° | 120.0° |
| C37 | C38 | C39 | H45 | 119.8° | 120.1° |
| C37 | C38 | N7 | H45 | 118.1° | 120.0° |
| C37 | C38 | C39 | C40 | 179.6° | 65.2° |
| C37 | C38 | C39 | C41 | 57.9° | 174.8° |
| C37 | C38 | N7 | C42 | 76.0° | 65.9° |
| C37 | C38 | N7 | C43 | 91.7° | 114.2° |
| C37 | C38 | C39 | H46 | 60.2° | 54.8° |
| C38 | C37 | N6 | H44 | 3.8° | 3.9° |
| C39 | C38 | N7 | H45 | 119.5° | 120.0° |
| C38 | C39 | C40 | C41 | 121.0° | 120.0° |
| C38 | C39 | C40 | H46 | 119.5° | 120.1° |
| C38 | C39 | C41 | H46 | 118.0° | 120.0° |
| C39 | C38 | N7 | C42 | 46.4° | 54.1° |
| C39 | C38 | N7 | C43 | 145.9° | 125.8° |
| C38 | C39 | C40 | H47 | 180.0° | 49.8° |
| C38 | C39 | C40 | H48 | 60.0° | 169.8° |
| C38 | C39 | C40 | H49 | 60.0° | 70.2° |
| C38 | C39 | C41 | H50 | 180.0° | 60.0° |
| C38 | C39 | C41 | H51 | 60.0° | 180.0° |
| C38 | C39 | C41 | H52 | 60.0° | 60.0° |
| N7 | C38 | C39 | C40 | 59.3° | 174.8° |
| N7 | C38 | C39 | C41 | 178.2° | 54.9° |
| C38 | N7 | C42 | C43 | 166.6° | 179.9° |
| C38 | N7 | C43 | O6 | 19.1° | 12.5° |
| C38 | N7 | C43 | N8 | 161.2° | 167.5° |
| N7 | C38 | C39 | H46 | 60.1° | 65.1° |
| C38 | N7 | C42 | H53 | 180.0° | 83.7° |
| C38 | N7 | C42 | H54 | 60.0° | 156.4° |
| C38 | N7 | C42 | H55 | 60.0° | 36.3° |
| C40 | C39 | C41 | H46 | 119.3° | 120.0° |
| C40 | C39 | C38 | H45 | 60.6° | 54.9° |
| C39 | C40 | H47 | H48 | 120.0° | 120.1° |
| C39 | C40 | H47 | H49 | 120.0° | 119.9° |
| C39 | C40 | H48 | H49 | 120.0° | 120.0° |
| C40 | C39 | C41 | H50 | 57.4° | 180.0° |
| C40 | C39 | C41 | H51 | 177.4° | 60.0° |
| C40 | C39 | C41 | H52 | 62.6° | 60.0° |
| C41 | C39 | C38 | H45 | 61.9° | 65.1° |
| C41 | C39 | C40 | H47 | 59.0° | 70.3° |
| C41 | C39 | C40 | H48 | 61.0° | 49.8° |
| C41 | C39 | C40 | H49 | 179.0° | 169.8° |
| C39 | C41 | H50 | H51 | 120.0° | 120.0° |
| C39 | C41 | H50 | H52 | 120.0° | 119.9° |
| C39 | C41 | H51 | H52 | 120.0° | 120.0° |
| C42 | N7 | C43 | O6 | 148.0° | 167.5° |
| C42 | N7 | C43 | N8 | 31.7° | 12.4° |
| C42 | N7 | C38 | H45 | 165.8° | 174.1° |
| N7 | C42 | H53 | H54 | 120.0° | 120.0° |
| N7 | C42 | H53 | H55 | 120.0° | 120.0° |
| N7 | C42 | H54 | H55 | 120.0° | 120.0° |
| N7 | C43 | O6 | N8 | 179.7° | 179.9° |
| N7 | C43 | N8 | C44 | 37.7° | 168.4° |
| N7 | C43 | N8 | C48 | 153.2° | 11.6° |
| C43 | N7 | C38 | H45 | 26.5° | 5.8° |
| C43 | N7 | C42 | H53 | 13.4° | 96.3° |
| C43 | N7 | C42 | H54 | 106.6° | 23.7° |
| C43 | N7 | C42 | H55 | 133.4° | 143.7° |
| O6 | C43 | N8 | C44 | 142.6° | 11.5° |
| O6 | C43 | N8 | C48 | 26.5° | 168.4° |
| C43 | N8 | C44 | C48 | 170.0° | 180.0° |
| C43 | N8 | C44 | C45 | 98.5° | 125.9° |
| C43 | N8 | C48 | C47 | 102.0° | 125.8° |
| C43 | N8 | C44 | H56 | 142.2° | 114.4° |
| C43 | N8 | C44 | H57 | 20.9° | 6.0° |
| C43 | N8 | C48 | H62 | 17.1° | 6.0° |
| C43 | N8 | C48 | H63 | 138.9° | 114.3° |
| N8 | C44 | C45 | H56 | 119.4° | 119.7° |
| N8 | C44 | C45 | H57 | 119.3° | 120.0° |
| N8 | C44 | C45 | C46 | 62.4° | 53.6° |
| C44 | N8 | C48 | C47 | 68.6° | 54.1° |
| N8 | C44 | H56 | H57 | 121.9° | 120.5° |
| N8 | C44 | C45 | H58 | 177.7° | 66.4° |
| N8 | C44 | C45 | H59 | 57.6° | 173.6° |
| C44 | N8 | C48 | H62 | 172.4° | 173.9° |
| C44 | N8 | C48 | H63 | 50.5° | 65.7° |
| C48 | N8 | C44 | C45 | 71.6° | 54.1° |
| N8 | C48 | C47 | C46 | 59.5° | 53.7° |
| N8 | C48 | C47 | H62 | 119.1° | 119.8° |
| N8 | C48 | C47 | H63 | 119.1° | 119.9° |
| C48 | N8 | C44 | H56 | 47.8° | 65.6° |
| C48 | N8 | C44 | H57 | 169.1° | 174.0° |
| N8 | C48 | C47 | H60 | 179.8° | 66.3° |
| N8 | C48 | C47 | H61 | 60.9° | 173.6° |
| N8 | C48 | H62 | H63 | 122.7° | 120.4° |
| C44 | C45 | C46 | H58 | 119.9° | 119.9° |
| C44 | C45 | C46 | H59 | 119.9° | 120.0° |
| C44 | C45 | C46 | C47 | 56.2° | 59.9° |
| C44 | C45 | C46 | O7 | 172.7° | 62.7° |
| C44 | C45 | C46 | C50 | 74.2° | 177.4° |
| C45 | C44 | H56 | H57 | 122.0° | 120.3° |
| C44 | C45 | H58 | H59 | 120.2° | 120.0° |
| C45 | C46 | C47 | O7 | 115.4° | 122.6° |
| C45 | C46 | C47 | C50 | 125.2° | 122.8° |
| C45 | C46 | O7 | C50 | 115.9° | 118.5° |
| C45 | C46 | C47 | C48 | 56.0° | 59.9° |
| C45 | C46 | O7 | C49 | 82.1° | 81.2° |
| C45 | C46 | C50 | N9 | 81.1° | 96.4° |
| C45 | C46 | C50 | C51 | 160.9° | 144.8° |
| C46 | C45 | C44 | H56 | 57.0° | 66.1° |
| C46 | C45 | C44 | H57 | 178.3° | 173.6° |
| C46 | C45 | H58 | H59 | 120.2° | 120.1° |
| C45 | C46 | C47 | H60 | 176.3° | 60.1° |
| C45 | C46 | C47 | H61 | 64.4° | 179.8° |
| C45 | C46 | C50 | H66 | 36.1° | 22.5° |
| C47 | C46 | O7 | C50 | 127.6° | 118.5° |
| C46 | C47 | C48 | H60 | 120.3° | 120.0° |
| C46 | C47 | C48 | H61 | 120.4° | 120.0° |
| C47 | C46 | O7 | C49 | 161.3° | 155.8° |
| C47 | C46 | C50 | N9 | 154.1° | 140.4° |
| C47 | C46 | C50 | C51 | 36.1° | 21.6° |
| C47 | C46 | C45 | H58 | 176.2° | 60.1° |
| C47 | C46 | C45 | H59 | 63.7° | 179.8° |
| C46 | C47 | H60 | H61 | 118.9° | 120.0° |
| C46 | C47 | C48 | H62 | 178.5° | 173.4° |
| C46 | C47 | C48 | H63 | 59.6° | 66.3° |
| C47 | C46 | C50 | H66 | 88.7° | 100.7° |
| O7 | C46 | C47 | C48 | 171.3° | 62.7° |
| C46 | O7 | C49 | N9 | 19.9° | 39.0° |
| O7 | C46 | C50 | N9 | 33.0° | 22.0° |
| O7 | C46 | C50 | C51 | 85.0° | 96.8° |
| O7 | C46 | C45 | H58 | 67.4° | 177.4° |
| O7 | C46 | C45 | H59 | 52.8° | 57.3° |
| O7 | C46 | C47 | H60 | 68.3° | 177.3° |
| O7 | C46 | C47 | H61 | 51.0° | 57.3° |
| C46 | O7 | C49 | H64 | 99.5° | 158.1° |
| C46 | O7 | C49 | H65 | 139.3° | 80.1° |
| O7 | C46 | C50 | H66 | 150.2° | 140.9° |
| C50 | C46 | C47 | C48 | 69.2° | 177.3° |
| C50 | C46 | O7 | C49 | 33.8° | 37.3° |
| C46 | C50 | N9 | C49 | 21.3° | 1.4° |
| C46 | C50 | N9 | C51 | 120.0° | 118.8° |
| C46 | C50 | N9 | H66 | 116.3° | 118.8° |
| C46 | C50 | N9 | C52 | 153.7° | 178.6° |
| C46 | C50 | C51 | H66 | 124.6° | 122.3° |
| C50 | C46 | C45 | H58 | 45.7° | 62.7° |
| C50 | C46 | C45 | H59 | 165.9° | 57.4° |
| C50 | C46 | C47 | H60 | 51.2° | 62.7° |
| C50 | C46 | C47 | H61 | 170.4° | 57.4° |
| C46 | C50 | C51 | H67 | 180.0° | 60.0° |
| C46 | C50 | C51 | H68 | 60.0° | 180.0° |
| C46 | C50 | C51 | H69 | 60.0° | 60.0° |
| C48 | C47 | H60 | H61 | 118.9° | 120.0° |
| C47 | C48 | H62 | H63 | 122.7° | 120.3° |
| O7 | C49 | N9 | H64 | 119.4° | 119.0° |
| O7 | C49 | N9 | H65 | 119.4° | 119.2° |
| O7 | C49 | N9 | C50 | 2.6° | 24.5° |
| O7 | C49 | N9 | C52 | 172.8° | 155.5° |
| O7 | C49 | H64 | H65 | 121.7° | 121.8° |
| C49 | N9 | C50 | C52 | 175.0° | 180.0° |
| C49 | N9 | C50 | C51 | 98.7° | 120.2° |
| C49 | N9 | C52 | O8 | 7.9° | 180.0° |
| C49 | N9 | C52 | C53 | 171.6° | 0.1° |
| N9 | C49 | H64 | H65 | 121.6° | 121.8° |
| C49 | N9 | C50 | H66 | 137.6° | 117.3° |
| N9 | C50 | C51 | H66 | 124.2° | 122.6° |
| C50 | N9 | C52 | O8 | 177.6° | 0.0° |
| C50 | N9 | C52 | C53 | 2.9° | 180.0° |
| C50 | N9 | C49 | H64 | 122.0° | 143.6° |
| C50 | N9 | C49 | H65 | 116.8° | 94.7° |
| N9 | C50 | C51 | H67 | 68.8° | 175.2° |
| N9 | C50 | C51 | H68 | 51.2° | 64.9° |
| N9 | C50 | C51 | H69 | 171.2° | 55.1° |
| C52 | N9 | C50 | C51 | 86.2° | 59.8° |
| N9 | C52 | O8 | C53 | 179.6° | 180.0° |
| N9 | C52 | C53 | C54 | 124.9° | 180.0° |
| C52 | N9 | C49 | H64 | 53.3° | 36.4° |
| C52 | N9 | C49 | H65 | 67.8° | 85.3° |
| C52 | N9 | C50 | H66 | 37.4° | 62.7° |
| N9 | C52 | C53 | H531 | 4.6° | 60.1° |
| N9 | C52 | C53 | H70 | 114.8° | 60.0° |
| C50 | C51 | H67 | H68 | 120.0° | 119.9° |
| C50 | C51 | H67 | H69 | 120.0° | 120.0° |
| C50 | C51 | H68 | H69 | 120.0° | 120.0° |
| O8 | C52 | C53 | C54 | 55.5° | 0.0° |
| O8 | C52 | C53 | H531 | 175.8° | 120.0° |
| O8 | C52 | C53 | H70 | 64.8° | 120.0° |
| C52 | C53 | C54 | H531 | 120.3° | 120.0° |
| C52 | C53 | C54 | H70 | 120.3° | 120.0° |
| C52 | C53 | H531 | H70 | 119.1° | 120.1° |
| C52 | C53 | C54 | H541 | 180.0° | 180.0° |
| C52 | C53 | C54 | H71 | 60.0° | 60.0° |
| C52 | C53 | C54 | H72 | 60.0° | 60.0° |
| C54 | C53 | H531 | H70 | 119.1° | 120.0° |
| C53 | C54 | H541 | H71 | 120.0° | 120.0° |
| C53 | C54 | H541 | H72 | 120.0° | 120.0° |
| C53 | C54 | H71 | H72 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H13 | C13 | H14 | H15 | 119.9° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
| H21 | C17 | C18 | H22 | 173.7° | 154.4° |
| H21 | C17 | C18 | H23 | 53.6° | 35.7° |
| H21 | C17 | N3 | H28 | 52.4° | 68.6° |
| H22 | C18 | C19 | H24 | 55.7° | 24.1° |
| H22 | C18 | C19 | H25 | 175.3° | 95.1° |
| H23 | C18 | C19 | H24 | 64.4° | 142.9° |
| H23 | C18 | C19 | H25 | 55.2° | 23.7° |
| H24 | C19 | C20 | H26 | 53.9° | 56.0° |
| H24 | C19 | C20 | H27 | 66.2° | 176.6° |
| H25 | C19 | C20 | H26 | 173.6° | 63.2° |
| H25 | C19 | C20 | H27 | 53.4° | 57.4° |
| H4 | C2 | C3 | H5 | 58.3° | 165.9° |
| H4 | C2 | C3 | H6 | 61.7° | 45.9° |
| H4 | C2 | C3 | H7 | 178.3° | 74.1° |
| H29 | C22 | C23 | H30 | 144.1° | 166.5° |
| H29 | C22 | C23 | H31 | 96.1° | 73.6° |
| H29 | C22 | N6 | H44 | 179.5° | 3.4° |
| H32 | C24 | C25 | H34 | 45.5° | 165.9° |
| H32 | C24 | C25 | H35 | 73.8° | 46.3° |
| H33 | C24 | C25 | H34 | 165.1° | 45.9° |
| H33 | C24 | C25 | H35 | 45.7° | 73.7° |
| H34 | C25 | C26 | H36 | 74.7° | 74.3° |
| H35 | C25 | C26 | H36 | 44.7° | 45.4° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H40 | C33 | C34 | H41 | 0.7° | 0.1° |
| H45 | C38 | C39 | H46 | 180.0° | 174.9° |
| H46 | C39 | C40 | H47 | 60.5° | 169.8° |
| H46 | C39 | C40 | H48 | 179.5° | 70.1° |
| H46 | C39 | C40 | H49 | 59.5° | 49.9° |
| H46 | C39 | C41 | H50 | 61.9° | 60.0° |
| H46 | C39 | C41 | H51 | 58.1° | 60.0° |
| H46 | C39 | C41 | H52 | 178.1° | 180.0° |
| H47 | C40 | H48 | H49 | 120.0° | 120.0° |
| H50 | C41 | H51 | H52 | 120.0° | 120.0° |
| H53 | C42 | H54 | H55 | 120.0° | 120.0° |
| H56 | C44 | C45 | H58 | 62.9° | 173.9° |
| H56 | C44 | C45 | H59 | 176.9° | 53.9° |
| H57 | C44 | C45 | H58 | 58.4° | 53.6° |
| H57 | C44 | C45 | H59 | 61.7° | 66.4° |
| H60 | C47 | C48 | H62 | 61.1° | 53.5° |
| H60 | C47 | C48 | H63 | 60.7° | 173.8° |
| H61 | C47 | C48 | H62 | 58.2° | 66.6° |
| H61 | C47 | C48 | H63 | 180.0° | 53.7° |
| H66 | C50 | C51 | H67 | 55.4° | 62.3° |
| H66 | C50 | C51 | H68 | 175.4° | 57.7° |
| H66 | C50 | C51 | H69 | 64.6° | 177.7° |
| H67 | C51 | H68 | H69 | 120.0° | 120.1° |
| H531 | C53 | C54 | H541 | 59.7° | 60.0° |
| H531 | C53 | C54 | H71 | 179.7° | 180.0° |
| H531 | C53 | C54 | H72 | 60.3° | 60.0° |
| H70 | C53 | C54 | H541 | 59.7° | 60.0° |
| H70 | C53 | C54 | H71 | 60.3° | 60.0° |
| H70 | C53 | C54 | H72 | 179.7° | 180.0° |
| H541 | C54 | H71 | H72 | 120.0° | 120.0° |
| H8 | C6 | C7 | H9 | 3.4° | 0.0° |
| H9 | C7 | C8 | H10 | 4.4° | 0.1° |
