QLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O6 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| O6 | C18 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C17 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C16 | sing | 1.43Å | 1.43Å | |
| C20 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C21 | sing | 1.35Å | 1.34Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| N7 | N6 | sing | 1.29Å | 1.40Å | Aromatic |
| N7 | C33 | doub | 1.30Å | 1.31Å | Aromatic |
| C21 | O7 | doub | 1.21Å | 1.22Å | |
| N6 | C31 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | O4 | sing | 1.43Å | 1.42Å | |
| C33 | C23 | sing | 1.51Å | 1.50Å | |
| C33 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C23 | N4 | sing | 1.46Å | 1.47Å | |
| N4 | C24 | doub | 1.29Å | 1.28Å | |
| C14 | O4 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N5 | sing | 1.35Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.48Å | |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C26 | sing | 1.40Å | 1.35Å | |
| C24 | C34 | sing | 1.48Å | 1.47Å | |
| C24 | C25 | sing | 1.48Å | 1.49Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C34 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C37 | CL | sing | 1.74Å | 1.73Å | |
| C37 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.46Å | 1.45Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C26 | S | sing | 1.71Å | 1.71Å | Aromatic |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C25 | C29 | sing | 1.45Å | 1.46Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C43 | sing | 1.40Å | 1.40Å | Aromatic |
| O2 | C9 | doub | 1.21Å | 1.21Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| C51 | C50 | doub | 1.35Å | 1.34Å | Aromatic |
| C51 | C52 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C50 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C48 | C47 | sing | 1.51Å | 1.50Å | |
| S | C27 | sing | 1.75Å | 1.71Å | Aromatic |
| O | C4 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C40 | sing | 1.51Å | 1.52Å | |
| C10 | N1 | sing | 1.46Å | 1.46Å | |
| C50 | O8 | sing | 1.34Å | 1.36Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.50Å | |
| C29 | C27 | doub | 1.32Å | 1.36Å | Aromatic |
| C52 | C53 | sing | 1.51Å | 1.50Å | |
| C52 | N9 | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | N | sing | 1.35Å | 1.35Å | |
| C40 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| O8 | N9 | sing | 1.21Å | 1.43Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.51Å | 1.49Å | |
| C47 | C46 | doub | 1.35Å | 1.37Å | Aromatic |
| C47 | N8 | sing | 1.31Å | 1.40Å | Aromatic |
| C43 | C46 | sing | 1.48Å | 1.49Å | |
| C43 | C44 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C46 | S1 | sing | 1.76Å | 1.78Å | Aromatic |
| N8 | C49 | doub | 1.29Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C45 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C49 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| C7 | C6 | sing | 1.55Å | 1.52Å | |
| C6 | O1 | sing | 1.43Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| C38 | H18 | sing | 1.08Å | 1.08Å | |
| C39 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C14 | H44 | sing | 1.09Å | 1.10Å | |
| C14 | H45 | sing | 1.09Å | 1.10Å | |
| C13 | H46 | sing | 1.09Å | 1.10Å | |
| C13 | H47 | sing | 1.09Å | 1.10Å | |
| C11 | H48 | sing | 1.09Å | 1.10Å | |
| C11 | H49 | sing | 1.09Å | 1.10Å | |
| C10 | H50 | sing | 1.09Å | 1.10Å | |
| C45 | H51 | sing | 1.08Å | 1.08Å | |
| C44 | H52 | sing | 1.08Å | 1.08Å | |
| C49 | H53 | sing | 1.08Å | 1.08Å | |
| C48 | H54 | sing | 1.09Å | 1.10Å | |
| C48 | H55 | sing | 1.09Å | 1.10Å | |
| C48 | H56 | sing | 1.09Å | 1.10Å | |
| C42 | H57 | sing | 1.08Å | 1.08Å | |
| C41 | H58 | sing | 1.08Å | 1.08Å | |
| C | H59 | sing | 1.09Å | 1.10Å | |
| C | H60 | sing | 1.09Å | 1.10Å | |
| C | H61 | sing | 1.09Å | 1.10Å | |
| C53 | H62 | sing | 1.09Å | 1.10Å | |
| C53 | H63 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| C51 | H65 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C19 | C20 | 108.6° | 109.5° |
| C19 | O6 | C18 | 114.1° | 114.0° |
| O6 | C19 | H34 | 109.7° | 109.5° |
| O6 | C19 | H35 | 109.7° | 109.5° |
| C19 | C20 | N3 | 109.7° | 109.5° |
| C19 | C20 | H32 | 109.4° | 109.4° |
| C19 | C20 | H33 | 109.4° | 109.5° |
| C20 | C19 | H34 | 109.7° | 109.5° |
| C20 | C19 | H35 | 109.7° | 109.5° |
| O6 | C18 | C17 | 107.7° | 109.5° |
| O6 | C18 | H36 | 109.9° | 109.4° |
| O6 | C18 | H37 | 109.9° | 109.5° |
| C18 | C17 | O5 | 108.6° | 109.5° |
| C17 | C18 | H36 | 109.9° | 109.5° |
| C17 | C18 | H37 | 109.9° | 109.5° |
| C18 | C17 | H38 | 109.7° | 109.5° |
| C18 | C17 | H39 | 109.7° | 109.5° |
| C17 | O5 | C16 | 114.7° | 114.0° |
| O5 | C17 | H38 | 109.7° | 109.5° |
| O5 | C17 | H39 | 109.7° | 109.5° |
| O5 | C16 | C15 | 113.1° | 109.5° |
| O5 | C16 | H40 | 108.5° | 109.5° |
| O5 | C16 | H41 | 108.6° | 109.5° |
| C20 | N3 | C21 | 123.7° | 120.0° |
| C20 | N3 | H11 | 118.2° | 120.0° |
| N3 | C20 | H32 | 109.4° | 109.4° |
| N3 | C20 | H33 | 109.4° | 109.5° |
| N3 | C21 | C22 | 116.1° | 120.0° |
| N3 | C21 | O7 | 122.5° | 120.0° |
| C21 | N3 | H11 | 118.2° | 120.0° |
| C16 | C15 | O4 | 111.7° | 109.5° |
| C15 | C16 | H40 | 108.6° | 109.5° |
| C15 | C16 | H41 | 108.6° | 109.5° |
| C16 | C15 | H42 | 108.9° | 109.4° |
| C16 | C15 | H43 | 108.9° | 109.5° |
| C21 | C22 | C23 | 113.0° | 109.4° |
| C22 | C21 | O7 | 121.4° | 120.0° |
| C21 | C22 | H30 | 108.6° | 109.5° |
| C21 | C22 | H31 | 108.6° | 109.5° |
| C22 | C23 | C33 | 114.6° | 109.6° |
| C22 | C23 | N4 | 110.3° | 109.5° |
| C22 | C23 | H29 | 107.6° | 109.6° |
| C23 | C22 | H30 | 108.6° | 109.4° |
| C23 | C22 | H31 | 108.6° | 109.5° |
| N6 | N7 | C33 | 107.9° | 109.7° |
| N7 | N6 | C31 | 107.5° | 110.0° |
| N7 | C33 | C23 | 129.8° | 127.8° |
| N7 | C33 | N5 | 109.6° | 107.1° |
| N6 | C31 | N5 | 109.6° | 106.7° |
| N6 | C31 | C32 | 125.1° | 126.6° |
| C15 | O4 | C14 | 110.0° | 114.0° |
| O4 | C15 | H42 | 108.9° | 109.5° |
| O4 | C15 | H43 | 108.9° | 109.5° |
| C23 | C33 | N5 | 120.5° | 125.1° |
| C33 | C23 | N4 | 108.0° | 109.1° |
| C33 | C23 | H29 | 107.9° | 109.5° |
| C33 | N5 | C31 | 105.3° | 106.6° |
| C33 | N5 | C26 | 123.9° | 124.5° |
| C23 | N4 | C24 | 118.8° | 122.5° |
| N4 | C23 | H29 | 108.3° | 109.5° |
| N4 | C24 | C34 | 115.2° | 117.0° |
| N4 | C24 | C25 | 126.7° | 125.9° |
| O4 | C14 | C13 | 109.8° | 109.4° |
| O4 | C14 | H44 | 109.4° | 109.5° |
| O4 | C14 | H45 | 109.4° | 109.5° |
| C14 | C13 | N2 | 110.3° | 109.5° |
| C13 | C14 | H44 | 109.4° | 109.5° |
| C13 | C14 | H45 | 109.4° | 109.5° |
| C14 | C13 | H46 | 109.3° | 109.5° |
| C14 | C13 | H47 | 109.2° | 109.5° |
| C36 | C35 | C34 | 120.5° | 119.9° |
| C35 | C36 | C37 | 119.1° | 120.1° |
| C35 | C36 | H16 | 120.5° | 119.9° |
| C36 | C35 | H17 | 119.8° | 120.1° |
| C35 | C34 | C24 | 120.3° | 120.1° |
| C35 | C34 | C39 | 119.0° | 119.8° |
| C34 | C35 | H17 | 119.7° | 120.0° |
| N5 | C31 | C32 | 125.2° | 126.7° |
| C31 | N5 | C26 | 130.8° | 128.9° |
| C31 | C32 | H26 | 109.5° | 109.5° |
| C31 | C32 | H27 | 109.5° | 109.4° |
| C31 | C32 | H28 | 109.5° | 109.4° |
| C36 | C37 | CL | 119.3° | 119.9° |
| C36 | C37 | C38 | 121.7° | 120.2° |
| C37 | C36 | H16 | 120.4° | 119.9° |
| N5 | C26 | C25 | 127.4° | 124.0° |
| N5 | C26 | S | 119.6° | 124.9° |
| C34 | C24 | C25 | 118.0° | 117.1° |
| C24 | C34 | C39 | 120.6° | 120.1° |
| C24 | C25 | C26 | 120.7° | 124.8° |
| C24 | C25 | C29 | 128.1° | 123.5° |
| C | C1 | C2 | 111.7° | 109.4° |
| C | C1 | C3 | 116.4° | 109.5° |
| C | C1 | H7 | 106.9° | 109.5° |
| C1 | C | H59 | 109.5° | 109.4° |
| C1 | C | H60 | 109.5° | 109.5° |
| C1 | C | H61 | 109.5° | 109.5° |
| C34 | C39 | C38 | 120.7° | 119.9° |
| C34 | C39 | H19 | 119.6° | 120.1° |
| C2 | C1 | C3 | 107.7° | 109.5° |
| C2 | C1 | H7 | 107.2° | 109.4° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.4° |
| CL | C37 | C38 | 118.9° | 119.9° |
| C37 | C38 | C39 | 119.0° | 120.1° |
| C37 | C38 | H18 | 120.5° | 120.0° |
| C13 | N2 | C12 | 122.4° | 120.0° |
| C13 | N2 | H5 | 118.8° | 120.0° |
| N2 | C13 | H46 | 109.2° | 109.5° |
| N2 | C13 | H47 | 109.3° | 109.4° |
| C1 | C3 | C50 | 109.7° | 109.5° |
| C1 | C3 | C4 | 113.0° | 109.5° |
| C3 | C1 | H7 | 106.5° | 109.5° |
| C1 | C3 | H12 | 109.3° | 109.4° |
| C39 | C38 | H18 | 120.5° | 119.9° |
| C38 | C39 | H19 | 119.7° | 120.0° |
| C25 | C26 | S | 112.9° | 111.0° |
| C26 | C25 | C29 | 111.2° | 111.7° |
| C26 | S | C27 | 91.8° | 92.6° |
| N2 | C12 | C11 | 114.7° | 120.0° |
| N2 | C12 | O3 | 123.5° | 120.0° |
| C12 | N2 | H5 | 118.8° | 120.0° |
| C25 | C29 | C30 | 126.3° | 123.1° |
| C25 | C29 | C27 | 111.8° | 113.9° |
| C42 | C41 | C40 | 121.1° | 120.2° |
| C41 | C42 | C43 | 120.8° | 119.8° |
| C41 | C42 | H57 | 119.6° | 120.1° |
| C42 | C41 | H58 | 119.5° | 119.9° |
| C41 | C40 | C10 | 121.8° | 119.9° |
| C41 | C40 | C45 | 118.0° | 120.3° |
| C40 | C41 | H58 | 119.5° | 119.9° |
| C42 | C43 | C46 | 121.0° | 120.1° |
| C42 | C43 | C44 | 118.1° | 119.8° |
| C43 | C42 | H57 | 119.6° | 120.1° |
| O2 | C9 | N1 | 123.6° | 120.0° |
| O2 | C9 | C8 | 119.5° | 120.0° |
| C11 | C12 | O3 | 121.8° | 120.0° |
| C12 | C11 | C10 | 107.6° | 109.5° |
| C12 | C11 | H48 | 109.9° | 109.4° |
| C12 | C11 | H49 | 110.0° | 109.4° |
| C50 | C51 | C52 | 105.7° | 104.0° |
| C51 | C50 | C3 | 133.7° | 126.8° |
| C51 | C50 | O8 | 109.6° | 106.5° |
| C50 | C51 | H65 | 127.2° | 128.0° |
| C51 | C52 | C53 | 127.2° | 126.8° |
| C51 | C52 | N9 | 112.2° | 106.3° |
| C52 | C51 | H65 | 127.1° | 128.0° |
| C50 | C3 | C4 | 104.8° | 109.5° |
| C3 | C50 | O8 | 116.5° | 126.7° |
| C50 | C3 | H12 | 110.2° | 109.5° |
| C3 | C4 | O | 119.6° | 120.0° |
| C3 | C4 | N | 118.3° | 120.0° |
| C4 | C3 | H12 | 109.8° | 109.4° |
| C48 | C47 | C46 | 126.0° | 122.9° |
| C48 | C47 | N8 | 118.9° | 122.9° |
| C47 | C48 | H54 | 109.5° | 109.5° |
| C47 | C48 | H55 | 109.5° | 109.5° |
| C47 | C48 | H56 | 109.5° | 109.5° |
| S | C27 | C29 | 112.3° | 110.7° |
| S | C27 | C28 | 118.0° | 124.6° |
| O | C4 | N | 121.4° | 120.0° |
| C11 | C10 | C40 | 111.2° | 109.4° |
| C11 | C10 | N1 | 104.9° | 109.4° |
| C10 | C11 | H48 | 109.9° | 109.5° |
| C10 | C11 | H49 | 109.9° | 109.5° |
| C11 | C10 | H50 | 109.0° | 109.5° |
| C40 | C10 | N1 | 113.0° | 109.5° |
| C10 | C40 | C45 | 120.0° | 119.8° |
| C40 | C10 | H50 | 108.9° | 109.5° |
| C10 | N1 | C9 | 123.9° | 120.0° |
| C10 | N1 | H1 | 118.1° | 120.0° |
| N1 | C10 | H50 | 109.8° | 109.5° |
| C50 | O8 | N9 | 109.4° | 111.5° |
| C30 | C29 | C27 | 121.9° | 123.0° |
| C29 | C30 | H20 | 109.5° | 109.5° |
| C29 | C30 | H21 | 109.5° | 109.5° |
| C29 | C30 | H22 | 109.5° | 109.5° |
| C29 | C27 | C28 | 129.7° | 124.7° |
| C53 | C52 | N9 | 120.2° | 126.8° |
| C52 | C53 | H62 | 109.5° | 109.5° |
| C52 | C53 | H63 | 109.4° | 109.4° |
| C52 | C53 | H64 | 109.5° | 109.5° |
| C52 | N9 | O8 | 103.1° | 111.6° |
| C4 | N | C5 | 131.0° | 125.7° |
| C4 | N | C8 | 117.0° | 125.6° |
| C40 | C45 | C44 | 121.2° | 120.1° |
| C40 | C45 | H51 | 119.4° | 119.9° |
| N1 | C9 | C8 | 117.0° | 120.0° |
| C9 | N1 | H1 | 118.0° | 120.0° |
| C9 | C8 | N | 110.7° | 110.0° |
| C9 | C8 | C7 | 113.5° | 109.9° |
| C9 | C8 | H4 | 109.5° | 109.9° |
| C27 | C28 | H23 | 109.5° | 109.5° |
| C27 | C28 | H24 | 109.4° | 109.5° |
| C27 | C28 | H25 | 109.4° | 109.4° |
| C46 | C47 | N8 | 115.0° | 114.2° |
| C47 | C46 | C43 | 129.4° | 126.1° |
| C47 | C46 | S1 | 109.4° | 107.8° |
| C47 | N8 | C49 | 110.7° | 117.3° |
| C46 | C43 | C44 | 121.0° | 120.1° |
| C43 | C46 | S1 | 121.2° | 126.1° |
| C43 | C44 | C45 | 120.8° | 119.9° |
| C43 | C44 | H52 | 119.6° | 120.1° |
| C5 | N | C8 | 111.0° | 108.7° |
| N | C5 | C6 | 102.2° | 104.9° |
| N | C5 | H8 | 111.2° | 110.4° |
| N | C5 | H9 | 111.3° | 110.5° |
| N | C8 | C7 | 103.9° | 107.3° |
| N | C8 | H4 | 110.1° | 109.9° |
| C46 | S1 | C49 | 88.3° | 90.3° |
| N8 | C49 | S1 | 116.5° | 110.4° |
| N8 | C49 | H53 | 121.8° | 124.9° |
| C5 | C6 | C7 | 102.2° | 101.5° |
| C5 | C6 | O1 | 113.9° | 111.0° |
| C6 | C5 | H8 | 111.3° | 110.3° |
| C6 | C5 | H9 | 111.2° | 110.4° |
| C5 | C6 | H10 | 109.9° | 111.0° |
| C44 | C45 | H51 | 119.4° | 120.0° |
| C45 | C44 | H52 | 119.6° | 120.1° |
| C8 | C7 | C6 | 104.2° | 102.9° |
| C8 | C7 | H2 | 110.8° | 110.7° |
| C8 | C7 | H3 | 110.8° | 110.9° |
| C7 | C8 | H4 | 109.1° | 109.9° |
| S1 | C49 | H53 | 121.7° | 124.8° |
| C7 | C6 | O1 | 109.5° | 111.0° |
| C6 | C7 | H2 | 110.8° | 110.7° |
| C6 | C7 | H3 | 110.8° | 110.7° |
| C7 | C6 | H10 | 110.1° | 111.0° |
| C6 | O1 | H6 | 109.5° | 114.0° |
| O1 | C6 | H10 | 111.0° | 110.9° |
| H2 | C7 | H3 | 109.5° | 110.7° |
| H8 | C5 | H9 | 109.5° | 110.3° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H13 | C2 | H15 | 109.4° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.4° | 109.4° |
| H20 | C30 | H22 | 109.5° | 109.4° |
| H21 | C30 | H22 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 109.5° |
| H23 | C28 | H25 | 109.4° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.5° |
| H26 | C32 | H27 | 109.5° | 109.5° |
| H26 | C32 | H28 | 109.5° | 109.5° |
| H27 | C32 | H28 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.4° | 109.4° |
| H36 | C18 | H37 | 109.5° | 109.5° |
| H38 | C17 | H39 | 109.5° | 109.5° |
| H40 | C16 | H41 | 109.5° | 109.4° |
| H42 | C15 | H43 | 109.5° | 109.5° |
| H44 | C14 | H45 | 109.5° | 109.5° |
| H46 | C13 | H47 | 109.5° | 109.4° |
| H48 | C11 | H49 | 109.5° | 109.5° |
| H54 | C48 | H55 | 109.5° | 109.4° |
| H54 | C48 | H56 | 109.5° | 109.5° |
| H55 | C48 | H56 | 109.4° | 109.5° |
| H59 | C | H60 | 109.5° | 109.4° |
| H59 | C | H61 | 109.5° | 109.5° |
| H60 | C | H61 | 109.5° | 109.5° |
| H62 | C53 | H63 | 109.5° | 109.4° |
| H62 | C53 | H64 | 109.4° | 109.5° |
| H63 | C53 | H64 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C19 | C20 | H34 | 119.9° | 120.0° |
| O6 | C19 | C20 | H35 | 119.9° | 120.0° |
| C19 | O6 | C18 | C17 | 169.8° | 180.0° |
| O6 | C19 | C20 | N3 | 122.9° | 65.0° |
| O6 | C19 | C20 | H32 | 2.8° | 55.0° |
| O6 | C19 | C20 | H33 | 117.1° | 175.0° |
| O6 | C19 | H34 | H35 | 120.4° | 120.0° |
| C19 | O6 | C18 | H36 | 50.0° | 60.0° |
| C19 | O6 | C18 | H37 | 70.5° | 60.0° |
| C20 | C19 | O6 | C18 | 80.5° | 179.9° |
| C19 | C20 | N3 | H32 | 120.0° | 119.9° |
| C19 | C20 | N3 | H33 | 120.1° | 120.0° |
| C19 | C20 | N3 | C21 | 138.4° | 180.0° |
| C19 | C20 | N3 | H11 | 41.6° | 0.1° |
| C19 | C20 | H32 | H33 | 119.9° | 120.0° |
| C20 | C19 | H34 | H35 | 120.4° | 120.0° |
| O6 | C18 | C17 | H36 | 119.7° | 119.9° |
| O6 | C18 | C17 | H37 | 119.7° | 120.0° |
| O6 | C18 | C17 | O5 | 42.3° | 64.9° |
| C18 | O6 | C19 | H34 | 39.4° | 60.0° |
| C18 | O6 | C19 | H35 | 159.6° | 59.9° |
| O6 | C18 | H36 | H37 | 120.8° | 120.0° |
| O6 | C18 | C17 | H38 | 77.5° | 55.0° |
| O6 | C18 | C17 | H39 | 162.2° | 175.1° |
| C18 | C17 | O5 | H38 | 119.9° | 120.0° |
| C18 | C17 | O5 | H39 | 119.9° | 120.0° |
| C18 | C17 | O5 | C16 | 122.4° | 180.0° |
| C17 | C18 | H36 | H37 | 120.8° | 120.1° |
| C18 | C17 | H38 | H39 | 120.4° | 120.0° |
| C17 | O5 | C16 | C15 | 59.2° | 180.0° |
| O5 | C17 | C18 | H36 | 162.0° | 55.0° |
| O5 | C17 | C18 | H37 | 77.4° | 175.0° |
| O5 | C17 | H38 | H39 | 120.4° | 120.0° |
| C17 | O5 | C16 | H40 | 179.7° | 60.0° |
| C17 | O5 | C16 | H41 | 61.3° | 59.9° |
| O5 | C16 | C15 | H40 | 120.5° | 120.0° |
| O5 | C16 | C15 | H41 | 120.5° | 120.0° |
| O5 | C16 | C15 | O4 | 97.1° | 65.0° |
| C16 | O5 | C17 | H38 | 117.7° | 60.0° |
| C16 | O5 | C17 | H39 | 2.6° | 60.0° |
| O5 | C16 | H40 | H41 | 118.4° | 120.0° |
| O5 | C16 | C15 | H42 | 142.6° | 55.0° |
| O5 | C16 | C15 | H43 | 23.2° | 175.0° |
| C20 | N3 | C21 | H11 | 180.0° | 179.9° |
| C20 | N3 | C21 | C22 | 144.9° | 180.0° |
| C20 | N3 | C21 | O7 | 37.1° | 0.1° |
| N3 | C20 | H32 | H33 | 119.9° | 120.1° |
| N3 | C20 | C19 | H34 | 117.3° | 175.0° |
| N3 | C20 | C19 | H35 | 3.0° | 55.0° |
| N3 | C21 | C22 | O7 | 178.0° | 179.9° |
| N3 | C21 | C22 | C23 | 162.0° | 180.0° |
| N3 | C21 | C22 | H30 | 77.5° | 60.1° |
| N3 | C21 | C22 | H31 | 41.4° | 60.0° |
| C21 | N3 | C20 | H32 | 18.4° | 60.1° |
| C21 | N3 | C20 | H33 | 101.5° | 60.0° |
| C16 | C15 | O4 | H42 | 120.3° | 120.0° |
| C16 | C15 | O4 | H43 | 120.3° | 120.0° |
| C16 | C15 | O4 | C14 | 82.1° | 180.0° |
| C15 | C16 | H40 | H41 | 118.4° | 120.1° |
| C16 | C15 | H42 | H43 | 119.0° | 120.0° |
| C21 | C22 | C23 | H30 | 120.5° | 120.0° |
| C21 | C22 | C23 | H31 | 120.5° | 120.0° |
| C21 | C22 | C23 | C33 | 165.4° | 175.0° |
| C21 | C22 | C23 | N4 | 72.5° | 65.3° |
| C22 | C21 | N3 | H11 | 35.1° | 0.1° |
| C21 | C22 | C23 | H29 | 45.5° | 54.8° |
| C21 | C22 | H30 | H31 | 118.4° | 120.0° |
| C22 | C23 | C33 | N7 | 9.1° | 119.8° |
| C23 | C22 | C21 | O7 | 20.0° | 0.1° |
| C22 | C23 | C33 | N4 | 123.4° | 119.9° |
| C22 | C23 | C33 | H29 | 119.7° | 120.2° |
| C22 | C23 | C33 | N5 | 169.7° | 60.2° |
| C22 | C23 | N4 | H29 | 117.5° | 120.2° |
| C22 | C23 | N4 | C24 | 166.7° | 57.6° |
| C23 | C22 | H30 | H31 | 118.4° | 120.0° |
| N6 | N7 | C33 | C23 | 177.7° | 179.4° |
| N6 | N7 | C33 | N5 | 1.2° | 0.6° |
| N7 | N6 | C31 | N5 | 0.4° | 0.3° |
| N7 | N6 | C31 | C32 | 178.6° | 179.8° |
| C33 | N7 | N6 | C31 | 0.5° | 0.1° |
| N7 | C33 | C23 | N5 | 178.8° | 179.9° |
| N7 | C33 | C23 | N4 | 114.3° | 120.2° |
| N7 | C33 | N5 | C31 | 1.4° | 0.8° |
| N7 | C33 | N5 | C26 | 180.0° | 179.0° |
| N7 | C33 | C23 | H29 | 128.8° | 0.4° |
| O7 | C21 | N3 | H11 | 142.9° | 180.0° |
| O7 | C21 | C22 | H30 | 100.5° | 120.0° |
| O7 | C21 | C22 | H31 | 140.5° | 120.0° |
| N6 | C31 | N5 | C33 | 1.1° | 0.7° |
| N6 | C31 | N5 | C32 | 179.0° | 179.9° |
| N6 | C31 | N5 | C26 | 179.6° | 179.1° |
| N6 | C31 | C32 | H26 | 0.0° | 89.9° |
| N6 | C31 | C32 | H27 | 120.0° | 150.0° |
| N6 | C31 | C32 | H28 | 120.0° | 30.1° |
| C15 | O4 | C14 | C13 | 170.0° | 180.0° |
| O4 | C15 | C16 | H40 | 23.4° | 55.0° |
| O4 | C15 | C16 | H41 | 142.4° | 175.0° |
| O4 | C15 | H42 | H43 | 119.0° | 120.0° |
| C15 | O4 | C14 | H44 | 50.0° | 60.0° |
| C15 | O4 | C14 | H45 | 70.0° | 60.0° |
| C33 | C23 | N4 | H29 | 116.6° | 119.9° |
| C33 | C23 | N4 | C24 | 67.4° | 62.3° |
| C23 | C33 | N5 | C31 | 177.6° | 179.2° |
| C23 | C33 | N5 | C26 | 1.0° | 1.1° |
| C33 | C23 | C22 | H30 | 44.9° | 65.0° |
| C33 | C23 | C22 | H31 | 74.1° | 55.0° |
| N5 | C33 | C23 | N4 | 67.0° | 59.7° |
| C33 | N5 | C31 | C26 | 178.5° | 179.7° |
| C33 | N5 | C31 | C32 | 177.9° | 179.4° |
| C33 | N5 | C26 | C25 | 36.2° | 33.6° |
| C33 | N5 | C26 | S | 139.7° | 144.5° |
| N5 | C33 | C23 | H29 | 49.9° | 179.5° |
| C23 | N4 | C24 | C34 | 178.4° | 175.4° |
| C23 | N4 | C24 | C25 | 1.9° | 4.6° |
| N4 | C23 | C22 | H30 | 167.0° | 54.6° |
| N4 | C23 | C22 | H31 | 48.1° | 174.7° |
| N4 | C24 | C34 | C35 | 25.8° | 147.2° |
| N4 | C24 | C34 | C25 | 176.8° | 180.0° |
| N4 | C24 | C34 | C39 | 152.1° | 32.6° |
| N4 | C24 | C25 | C26 | 41.5° | 37.8° |
| N4 | C24 | C25 | C29 | 136.8° | 142.6° |
| C24 | N4 | C23 | H29 | 49.2° | 177.8° |
| O4 | C14 | C13 | H44 | 120.0° | 120.0° |
| O4 | C14 | C13 | H45 | 120.0° | 120.0° |
| O4 | C14 | C13 | N2 | 100.8° | 65.0° |
| C14 | O4 | C15 | H42 | 157.5° | 60.0° |
| C14 | O4 | C15 | H43 | 38.2° | 60.0° |
| O4 | C14 | H44 | H45 | 119.9° | 120.0° |
| O4 | C14 | C13 | H46 | 139.1° | 55.0° |
| O4 | C14 | C13 | H47 | 19.3° | 175.0° |
| C14 | C13 | N2 | H46 | 120.1° | 120.1° |
| C14 | C13 | N2 | H47 | 120.1° | 120.0° |
| C14 | C13 | N2 | C12 | 111.3° | 180.0° |
| C14 | C13 | N2 | H5 | 68.7° | 0.0° |
| C13 | C14 | H44 | H45 | 119.9° | 120.0° |
| C14 | C13 | H46 | H47 | 119.6° | 120.0° |
| C36 | C35 | C34 | H17 | 180.0° | 180.0° |
| C35 | C36 | C37 | H16 | 180.0° | 179.9° |
| C36 | C35 | C34 | C24 | 178.5° | 180.0° |
| C36 | C35 | C34 | C39 | 0.6° | 0.2° |
| C35 | C36 | C37 | CL | 175.6° | 180.0° |
| C35 | C36 | C37 | C38 | 1.8° | 0.3° |
| C34 | C35 | C36 | C37 | 0.9° | 0.0° |
| C35 | C34 | C24 | C39 | 177.9° | 179.8° |
| C35 | C34 | C24 | C25 | 157.4° | 32.7° |
| C35 | C34 | C39 | C38 | 1.3° | 0.2° |
| C34 | C35 | C36 | H16 | 179.1° | 180.0° |
| C35 | C34 | C39 | H19 | 178.7° | 179.7° |
| C31 | N5 | C26 | C25 | 145.5° | 146.7° |
| C31 | N5 | C26 | S | 38.6° | 35.3° |
| N5 | C31 | C32 | H26 | 178.9° | 90.0° |
| N5 | C31 | C32 | H27 | 61.1° | 30.1° |
| N5 | C31 | C32 | H28 | 58.9° | 150.0° |
| C32 | C31 | N5 | C26 | 0.6° | 0.8° |
| C31 | C32 | H26 | H27 | 120.0° | 120.0° |
| C31 | C32 | H26 | H28 | 120.0° | 119.9° |
| C31 | C32 | H27 | H28 | 120.0° | 119.9° |
| C36 | C37 | CL | C38 | 177.4° | 179.7° |
| C36 | C37 | C38 | C39 | 1.2° | 0.3° |
| C37 | C36 | C35 | H17 | 179.1° | 180.0° |
| C36 | C37 | C38 | H18 | 178.8° | 179.7° |
| N5 | C26 | C25 | C24 | 2.6° | 3.9° |
| N5 | C26 | C25 | S | 176.1° | 178.3° |
| N5 | C26 | C25 | C29 | 175.9° | 176.5° |
| N5 | C26 | S | C27 | 176.7° | 176.8° |
| C24 | C34 | C39 | C38 | 179.2° | 180.0° |
| C34 | C24 | C25 | C26 | 134.9° | 142.2° |
| C34 | C24 | C25 | C29 | 46.8° | 37.4° |
| C24 | C34 | C35 | H17 | 1.5° | 0.0° |
| C24 | C34 | C39 | H19 | 0.8° | 0.1° |
| C25 | C24 | C34 | C39 | 24.7° | 147.4° |
| C24 | C25 | C26 | C29 | 178.5° | 179.6° |
| C24 | C25 | C26 | S | 178.7° | 177.8° |
| C24 | C25 | C29 | C30 | 0.1° | 1.7° |
| C24 | C25 | C29 | C27 | 179.0° | 178.3° |
| C | C1 | C2 | C3 | 129.0° | 120.0° |
| C | C1 | C2 | H7 | 116.8° | 120.0° |
| C | C1 | C3 | H7 | 119.1° | 120.0° |
| C | C1 | C3 | C50 | 130.0° | 59.9° |
| C | C1 | C3 | C4 | 13.5° | 180.0° |
| C | C1 | C3 | H12 | 109.1° | 60.0° |
| C | C1 | C2 | H13 | 180.0° | 55.7° |
| C | C1 | C2 | H14 | 60.0° | 64.3° |
| C | C1 | C2 | H15 | 60.0° | 175.7° |
| C1 | C | H59 | H60 | 120.0° | 120.0° |
| C1 | C | H59 | H61 | 120.0° | 119.9° |
| C1 | C | H60 | H61 | 120.0° | 120.0° |
| C34 | C39 | C38 | C37 | 0.4° | 0.0° |
| C34 | C39 | C38 | H19 | 180.0° | 179.9° |
| C39 | C34 | C35 | H17 | 179.4° | 179.8° |
| C34 | C39 | C38 | H18 | 179.6° | 179.9° |
| C2 | C1 | C3 | H7 | 114.7° | 120.0° |
| C2 | C1 | C3 | C50 | 3.7° | 179.9° |
| C2 | C1 | C3 | C4 | 112.8° | 60.0° |
| C2 | C1 | C3 | H12 | 124.6° | 59.9° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H13 | H15 | 120.0° | 119.9° |
| C1 | C2 | H14 | H15 | 120.0° | 119.9° |
| C2 | C1 | C | H59 | 180.0° | 180.0° |
| C2 | C1 | C | H60 | 60.0° | 60.1° |
| C2 | C1 | C | H61 | 60.0° | 60.0° |
| CL | C37 | C38 | C39 | 176.2° | 180.0° |
| CL | C37 | C36 | H16 | 4.4° | 0.1° |
| CL | C37 | C38 | H18 | 3.8° | 0.1° |
| C37 | C38 | C39 | H18 | 180.0° | 179.9° |
| C38 | C37 | C36 | H16 | 178.2° | 179.8° |
| C37 | C38 | C39 | H19 | 179.6° | 179.9° |
| C13 | N2 | C12 | H5 | 180.0° | 180.0° |
| C13 | N2 | C12 | C11 | 171.3° | 180.0° |
| C13 | N2 | C12 | O3 | 7.0° | 0.1° |
| N2 | C13 | C14 | H44 | 19.2° | 55.0° |
| N2 | C13 | C14 | H45 | 139.2° | 175.0° |
| N2 | C13 | H46 | H47 | 119.6° | 119.9° |
| C1 | C3 | C50 | C51 | 74.4° | 119.7° |
| C1 | C3 | C50 | C4 | 121.6° | 120.0° |
| C1 | C3 | C50 | H12 | 120.4° | 120.0° |
| C1 | C3 | C4 | H12 | 122.4° | 120.0° |
| C1 | C3 | C4 | O | 78.4° | 28.2° |
| C1 | C3 | C50 | O8 | 100.4° | 60.0° |
| C1 | C3 | C4 | N | 110.7° | 151.8° |
| C3 | C1 | C2 | H13 | 51.0° | 64.3° |
| C3 | C1 | C2 | H14 | 69.0° | 175.6° |
| C3 | C1 | C2 | H15 | 171.0° | 55.7° |
| C3 | C1 | C | H59 | 55.7° | 60.0° |
| C3 | C1 | C | H60 | 175.7° | 179.9° |
| C3 | C1 | C | H61 | 64.3° | 60.0° |
| C25 | C26 | S | C27 | 0.2° | 1.5° |
| C26 | C25 | C29 | C30 | 178.3° | 178.6° |
| C26 | C25 | C29 | C27 | 0.7° | 1.4° |
| S | C26 | C25 | C29 | 0.2° | 1.9° |
| C26 | S | C27 | C29 | 0.6° | 0.7° |
| C26 | S | C27 | C28 | 177.1° | 179.4° |
| N2 | C12 | C11 | O3 | 178.3° | 179.9° |
| N2 | C12 | C11 | C10 | 104.5° | 180.0° |
| C12 | N2 | C13 | H46 | 128.5° | 59.9° |
| C12 | N2 | C13 | H47 | 8.8° | 60.0° |
| N2 | C12 | C11 | H48 | 15.2° | 60.0° |
| N2 | C12 | C11 | H49 | 135.8° | 60.0° |
| C25 | C29 | C27 | S | 0.8° | 0.2° |
| C25 | C29 | C30 | C27 | 178.8° | 180.0° |
| C25 | C29 | C27 | C28 | 176.6° | 179.7° |
| C25 | C29 | C30 | H20 | 89.4° | 95.8° |
| C25 | C29 | C30 | H21 | 150.6° | 144.3° |
| C25 | C29 | C30 | H22 | 30.6° | 24.2° |
| C42 | C41 | C40 | H58 | 180.0° | 179.5° |
| C41 | C42 | C43 | H57 | 180.0° | 179.8° |
| C42 | C41 | C40 | C10 | 175.5° | 179.7° |
| C42 | C41 | C40 | C45 | 0.9° | 0.4° |
| C41 | C42 | C43 | C46 | 179.4° | 179.7° |
| C41 | C42 | C43 | C44 | 0.9° | 0.2° |
| C40 | C41 | C42 | C43 | 0.9° | 0.5° |
| C41 | C40 | C10 | C11 | 95.9° | 79.7° |
| C41 | C40 | C10 | C45 | 176.3° | 179.8° |
| C41 | C40 | C10 | N1 | 146.4° | 40.2° |
| C41 | C40 | C45 | C44 | 2.6° | 0.2° |
| C41 | C40 | C10 | H50 | 24.2° | 160.3° |
| C41 | C40 | C45 | H51 | 177.4° | 179.7° |
| C40 | C41 | C42 | H57 | 179.1° | 179.8° |
| C42 | C43 | C46 | C47 | 42.5° | 48.4° |
| C42 | C43 | C46 | C44 | 179.7° | 180.0° |
| C42 | C43 | C46 | S1 | 138.8° | 131.9° |
| C42 | C43 | C44 | C45 | 0.8° | 0.0° |
| C42 | C43 | C44 | H52 | 179.2° | 180.0° |
| C43 | C42 | C41 | H58 | 179.2° | 180.0° |
| O2 | C9 | N1 | C10 | 0.7° | 0.2° |
| O2 | C9 | N1 | C8 | 179.5° | 179.9° |
| O2 | C9 | C8 | N | 29.9° | 0.7° |
| O2 | C9 | C8 | C7 | 86.4° | 118.6° |
| O2 | C9 | N1 | H1 | 179.2° | 180.0° |
| O2 | C9 | C8 | H4 | 151.4° | 120.4° |
| C12 | C11 | C10 | H48 | 119.7° | 120.0° |
| C12 | C11 | C10 | H49 | 119.7° | 120.0° |
| C12 | C11 | C10 | C40 | 177.1° | 175.0° |
| C12 | C11 | C10 | N1 | 60.4° | 65.0° |
| C11 | C12 | N2 | H5 | 8.7° | 0.0° |
| C12 | C11 | H48 | H49 | 120.9° | 119.9° |
| C12 | C11 | C10 | H50 | 57.1° | 55.0° |
| O3 | C12 | C11 | C10 | 73.8° | 0.1° |
| O3 | C12 | N2 | H5 | 173.0° | 180.0° |
| O3 | C12 | C11 | H48 | 166.5° | 120.1° |
| O3 | C12 | C11 | H49 | 45.9° | 120.0° |
| C50 | C51 | C52 | H65 | 180.0° | 180.0° |
| C51 | C50 | C3 | O8 | 174.8° | 179.7° |
| C51 | C50 | C3 | C4 | 47.2° | 120.3° |
| C50 | C51 | C52 | C53 | 172.8° | 179.9° |
| C50 | C51 | C52 | N9 | 0.1° | 0.3° |
| C51 | C50 | O8 | N9 | 0.1° | 0.2° |
| C51 | C50 | C3 | H12 | 165.2° | 0.3° |
| C52 | C51 | C50 | C3 | 175.1° | 179.9° |
| C52 | C51 | C50 | O8 | 0.0° | 0.3° |
| C51 | C52 | C53 | N9 | 172.3° | 179.8° |
| C51 | C52 | N9 | O8 | 0.1° | 0.2° |
| C51 | C52 | C53 | H62 | 172.3° | 89.7° |
| C51 | C52 | C53 | H63 | 52.3° | 30.2° |
| C51 | C52 | C53 | H64 | 67.7° | 150.2° |
| C50 | C3 | C4 | H12 | 118.3° | 120.0° |
| C50 | C3 | C4 | O | 41.0° | 91.8° |
| C50 | C3 | C4 | N | 130.0° | 88.2° |
| C3 | C50 | O8 | N9 | 175.9° | 180.0° |
| C50 | C3 | C1 | H7 | 110.9° | 60.1° |
| C3 | C50 | C51 | H65 | 4.9° | 0.0° |
| C3 | C4 | O | N | 170.7° | 180.0° |
| C4 | C3 | C50 | O8 | 138.0° | 60.0° |
| C3 | C4 | N | C5 | 3.2° | 5.0° |
| C3 | C4 | N | C8 | 163.9° | 174.9° |
| C4 | C3 | C1 | H7 | 132.6° | 60.0° |
| C48 | C47 | C46 | N8 | 178.3° | 179.7° |
| C48 | C47 | C46 | C43 | 3.9° | 0.1° |
| C48 | C47 | C46 | S1 | 177.3° | 179.8° |
| C48 | C47 | N8 | C49 | 177.7° | 179.7° |
| C47 | C48 | H54 | H55 | 120.0° | 120.0° |
| C47 | C48 | H54 | H56 | 120.0° | 120.0° |
| C47 | C48 | H55 | H56 | 120.0° | 120.0° |
| S | C27 | C29 | C30 | 178.2° | 179.8° |
| S | C27 | C29 | C28 | 177.4° | 179.9° |
| S | C27 | C28 | H23 | 0.0° | 89.9° |
| S | C27 | C28 | H24 | 120.0° | 30.1° |
| S | C27 | C28 | H25 | 120.0° | 150.1° |
| O | C4 | N | C5 | 173.9° | 175.0° |
| O | C4 | N | C8 | 6.9° | 5.1° |
| O | C4 | C3 | H12 | 159.3° | 148.2° |
| C11 | C10 | C40 | N1 | 117.7° | 120.0° |
| C11 | C10 | C40 | H50 | 120.1° | 120.0° |
| C11 | C10 | N1 | H50 | 116.9° | 120.0° |
| C11 | C10 | C40 | C45 | 87.8° | 100.1° |
| C11 | C10 | N1 | C9 | 149.0° | 154.8° |
| C11 | C10 | N1 | H1 | 31.0° | 25.1° |
| C10 | C11 | H48 | H49 | 120.9° | 120.0° |
| C40 | C10 | N1 | H50 | 121.8° | 120.1° |
| C40 | C10 | N1 | C9 | 89.7° | 85.3° |
| C10 | C40 | C45 | C44 | 173.8° | 180.0° |
| C40 | C10 | N1 | H1 | 90.2° | 94.9° |
| C40 | C10 | C11 | H48 | 57.4° | 55.0° |
| C40 | C10 | C11 | H49 | 63.2° | 65.0° |
| C10 | C40 | C45 | H51 | 6.1° | 0.1° |
| C10 | C40 | C41 | H58 | 4.5° | 0.2° |
| N1 | C10 | C40 | C45 | 29.9° | 140.0° |
| C10 | N1 | C9 | H1 | 180.0° | 179.8° |
| C10 | N1 | C9 | C8 | 178.7° | 179.7° |
| N1 | C10 | C11 | H48 | 179.9° | 175.0° |
| N1 | C10 | C11 | H49 | 59.3° | 55.0° |
| C50 | O8 | N9 | C52 | 0.1° | 0.0° |
| O8 | C50 | C3 | H12 | 20.0° | 180.0° |
| O8 | C50 | C51 | H65 | 180.0° | 179.7° |
| C30 | C29 | C27 | C28 | 4.4° | 0.3° |
| C29 | C30 | H20 | H21 | 120.0° | 120.0° |
| C29 | C30 | H20 | H22 | 120.0° | 120.0° |
| C29 | C30 | H21 | H22 | 120.0° | 120.1° |
| C27 | C29 | C30 | H20 | 89.4° | 84.3° |
| C27 | C29 | C30 | H21 | 30.5° | 35.7° |
| C27 | C29 | C30 | H22 | 150.5° | 155.8° |
| C29 | C27 | C28 | H23 | 177.3° | 90.0° |
| C29 | C27 | C28 | H24 | 57.2° | 150.0° |
| C29 | C27 | C28 | H25 | 62.8° | 30.0° |
| C53 | C52 | N9 | O8 | 173.3° | 180.0° |
| C52 | C53 | H62 | H63 | 120.0° | 120.0° |
| C52 | C53 | H62 | H64 | 120.0° | 120.1° |
| C52 | C53 | H63 | H64 | 120.0° | 120.0° |
| C53 | C52 | C51 | H65 | 7.2° | 0.1° |
| N9 | C52 | C53 | H62 | 0.0° | 90.0° |
| N9 | C52 | C53 | H63 | 120.0° | 150.0° |
| N9 | C52 | C53 | H64 | 120.0° | 30.0° |
| N9 | C52 | C51 | H65 | 179.9° | 179.7° |
| C4 | N | C8 | C9 | 70.9° | 59.5° |
| C4 | N | C5 | C8 | 167.7° | 179.9° |
| C4 | N | C5 | C6 | 141.4° | 155.9° |
| C4 | N | C8 | C7 | 167.0° | 179.0° |
| C4 | N | C8 | H4 | 50.3° | 61.6° |
| C4 | N | C5 | H8 | 22.5° | 37.1° |
| C4 | N | C5 | H9 | 99.8° | 85.1° |
| N | C4 | C3 | H12 | 11.7° | 31.8° |
| C40 | C45 | C44 | C43 | 2.6° | 0.0° |
| C40 | C45 | C44 | H51 | 180.0° | 179.9° |
| C45 | C40 | C10 | H50 | 152.2° | 19.9° |
| C40 | C45 | C44 | H52 | 177.4° | 179.9° |
| C45 | C40 | C41 | H58 | 179.1° | 180.0° |
| N1 | C9 | C8 | N | 149.5° | 179.4° |
| N1 | C9 | C8 | C7 | 94.1° | 61.5° |
| N1 | C9 | C8 | H4 | 28.1° | 59.5° |
| C9 | N1 | C10 | H50 | 32.0° | 34.8° |
| C9 | C8 | N | C5 | 119.6° | 120.6° |
| C9 | C8 | N | C7 | 122.2° | 119.5° |
| C9 | C8 | N | H4 | 121.1° | 121.1° |
| C9 | C8 | C7 | H4 | 122.3° | 121.0° |
| C9 | C8 | C7 | C6 | 142.8° | 97.4° |
| C8 | C9 | N1 | H1 | 1.3° | 0.1° |
| C9 | C8 | C7 | H2 | 23.7° | 21.0° |
| C9 | C8 | C7 | H3 | 98.0° | 144.2° |
| C27 | C28 | H23 | H24 | 120.0° | 120.0° |
| C27 | C28 | H23 | H25 | 120.0° | 120.0° |
| C27 | C28 | H24 | H25 | 120.0° | 119.9° |
| C47 | C46 | C43 | S1 | 178.7° | 179.7° |
| C47 | C46 | C43 | C44 | 137.3° | 131.6° |
| C46 | C47 | N8 | C49 | 0.7° | 0.5° |
| C47 | C46 | S1 | C49 | 0.8° | 0.3° |
| C46 | C47 | C48 | H54 | 178.2° | 94.1° |
| C46 | C47 | C48 | H55 | 58.2° | 146.0° |
| C46 | C47 | C48 | H56 | 61.8° | 25.9° |
| N8 | C47 | C46 | C43 | 177.9° | 179.8° |
| N8 | C47 | C46 | S1 | 1.0° | 0.5° |
| C47 | N8 | C49 | S1 | 0.1° | 0.3° |
| C47 | N8 | C49 | H53 | 179.9° | 179.7° |
| N8 | C47 | C48 | H54 | 0.0° | 85.7° |
| N8 | C47 | C48 | H55 | 120.0° | 34.3° |
| N8 | C47 | C48 | H56 | 120.0° | 154.3° |
| C46 | C43 | C44 | C45 | 178.9° | 180.0° |
| C43 | C46 | S1 | C49 | 178.2° | 180.0° |
| C46 | C43 | C44 | H52 | 1.1° | 0.0° |
| C46 | C43 | C42 | H57 | 0.7° | 0.0° |
| C44 | C43 | C46 | S1 | 41.5° | 48.1° |
| C43 | C44 | C45 | H52 | 180.0° | 180.0° |
| C43 | C44 | C45 | H51 | 177.4° | 179.9° |
| C44 | C43 | C42 | H57 | 179.1° | 180.0° |
| N | C5 | C6 | H8 | 118.8° | 118.8° |
| N | C5 | C6 | H9 | 118.8° | 119.0° |
| C5 | N | C8 | C7 | 2.6° | 1.1° |
| N | C5 | C6 | C7 | 39.2° | 37.1° |
| N | C5 | C6 | O1 | 78.8° | 155.1° |
| C5 | N | C8 | H4 | 119.3° | 118.3° |
| N | C5 | H8 | H9 | 123.4° | 122.4° |
| N | C5 | C6 | H10 | 156.0° | 81.0° |
| C8 | N | C5 | C6 | 26.3° | 24.2° |
| N | C8 | C7 | H4 | 117.4° | 119.4° |
| N | C8 | C7 | C6 | 22.5° | 22.2° |
| N | C8 | C7 | H2 | 96.6° | 140.5° |
| N | C8 | C7 | H3 | 141.7° | 96.2° |
| C8 | N | C5 | H8 | 145.1° | 143.0° |
| C8 | N | C5 | H9 | 92.5° | 94.8° |
| C46 | S1 | C49 | N8 | 0.4° | 0.0° |
| C46 | S1 | C49 | H53 | 179.6° | 180.0° |
| N8 | C49 | S1 | H53 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 38.3° | 35.5° |
| C5 | C6 | C7 | O1 | 121.0° | 118.1° |
| C5 | C6 | C7 | H10 | 116.7° | 118.1° |
| C5 | C6 | O1 | H10 | 124.6° | 123.9° |
| C5 | C6 | C7 | H2 | 80.9° | 153.9° |
| C5 | C6 | C7 | H3 | 157.5° | 83.0° |
| C5 | C6 | O1 | H6 | 180.0° | 67.9° |
| C6 | C5 | H8 | H9 | 123.4° | 122.2° |
| C8 | C7 | C6 | H2 | 119.2° | 118.3° |
| C8 | C7 | C6 | H3 | 119.2° | 118.5° |
| C8 | C7 | C6 | O1 | 82.7° | 153.6° |
| C8 | C7 | H2 | H3 | 122.5° | 123.4° |
| C8 | C7 | C6 | H10 | 155.0° | 82.5° |
| C7 | C6 | O1 | H10 | 121.7° | 123.9° |
| C6 | C7 | H2 | H3 | 122.4° | 123.1° |
| C6 | C7 | C8 | H4 | 94.8° | 141.6° |
| C7 | C6 | O1 | H6 | 66.4° | 180.0° |
| C7 | C6 | C5 | H8 | 158.0° | 155.9° |
| C7 | C6 | C5 | H9 | 79.6° | 82.0° |
| O1 | C6 | C7 | H2 | 158.1° | 88.1° |
| O1 | C6 | C7 | H3 | 36.4° | 35.0° |
| O1 | C6 | C5 | H8 | 40.0° | 86.1° |
| O1 | C6 | C5 | H9 | 162.4° | 36.1° |
| H1 | N1 | C10 | H50 | 148.0° | 145.0° |
| H2 | C7 | C8 | H4 | 146.0° | 100.1° |
| H2 | C7 | C6 | H10 | 35.8° | 35.8° |
| H3 | C7 | C8 | H4 | 24.3° | 23.2° |
| H3 | C7 | C6 | H10 | 85.8° | 158.9° |
| H5 | N2 | C13 | H46 | 51.5° | 120.0° |
| H5 | N2 | C13 | H47 | 171.2° | 120.1° |
| H6 | O1 | C6 | H10 | 55.4° | 56.0° |
| H7 | C1 | C3 | H12 | 10.0° | 179.9° |
| H7 | C1 | C2 | H13 | 63.2° | 175.6° |
| H7 | C1 | C2 | H14 | 176.8° | 55.6° |
| H7 | C1 | C2 | H15 | 56.8° | 64.3° |
| H7 | C1 | C | H59 | 63.1° | 60.1° |
| H7 | C1 | C | H60 | 56.9° | 59.9° |
| H7 | C1 | C | H61 | 176.9° | 180.0° |
| H8 | C5 | C6 | H10 | 85.2° | 37.8° |
| H9 | C5 | C6 | H10 | 37.2° | 159.9° |
| H11 | N3 | C20 | H32 | 161.6° | 120.0° |
| H11 | N3 | C20 | H33 | 78.5° | 119.9° |
| H13 | C2 | H14 | H15 | 120.0° | 120.1° |
| H16 | C36 | C35 | H17 | 0.9° | 0.0° |
| H18 | C38 | C39 | H19 | 0.4° | 0.0° |
| H20 | C30 | H21 | H22 | 120.0° | 119.9° |
| H23 | C28 | H24 | H25 | 120.0° | 120.0° |
| H26 | C32 | H27 | H28 | 120.0° | 120.0° |
| H29 | C23 | C22 | H30 | 75.0° | 174.8° |
| H29 | C23 | C22 | H31 | 166.0° | 65.2° |
| H32 | C20 | C19 | H34 | 122.7° | 65.1° |
| H32 | C20 | C19 | H35 | 117.1° | 175.0° |
| H33 | C20 | C19 | H34 | 2.8° | 55.0° |
| H33 | C20 | C19 | H35 | 123.0° | 65.0° |
| H36 | C18 | C17 | H38 | 42.2° | 175.0° |
| H36 | C18 | C17 | H39 | 78.1° | 65.0° |
| H37 | C18 | C17 | H38 | 162.7° | 65.0° |
| H37 | C18 | C17 | H39 | 42.4° | 55.0° |
| H40 | C16 | C15 | H42 | 96.9° | 175.0° |
| H40 | C16 | C15 | H43 | 143.7° | 65.0° |
| H41 | C16 | C15 | H42 | 22.0° | 65.0° |
| H41 | C16 | C15 | H43 | 97.3° | 55.0° |
| H44 | C14 | C13 | H46 | 100.9° | 175.0° |
| H44 | C14 | C13 | H47 | 139.4° | 65.0° |
| H45 | C14 | C13 | H46 | 19.1° | 65.0° |
| H45 | C14 | C13 | H47 | 100.7° | 55.0° |
| H48 | C11 | C10 | H50 | 62.6° | 65.0° |
| H49 | C11 | C10 | H50 | 176.8° | 175.0° |
| H51 | C45 | C44 | H52 | 2.6° | 0.0° |
| H54 | C48 | H55 | H56 | 119.9° | 120.0° |
| H57 | C42 | C41 | H58 | 0.9° | 0.2° |
| H59 | C | H60 | H61 | 120.0° | 120.1° |
| H62 | C53 | H63 | H64 | 119.9° | 120.0° |
