A1AQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C22 | doub | 1.21Å | 1.23Å | |
| C22 | N3 | sing | 1.34Å | 1.38Å | |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| N3 | C23 | sing | 1.34Å | 1.38Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C23 | O2 | doub | 1.21Å | 1.23Å | |
| C23 | C19 | sing | 1.50Å | 1.52Å | |
| C19 | N2 | sing | 1.47Å | 1.46Å | |
| O4 | C24 | doub | 1.22Å | 1.22Å | |
| N2 | C24 | sing | 1.34Å | 1.36Å | |
| N2 | C18 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.48Å | 1.48Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C25 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.43Å | 1.43Å | |
| C16 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | trip | 1.17Å | 1.19Å | |
| C33 | C32 | sing | 1.54Å | 1.53Å | |
| C33 | O5 | sing | 1.43Å | 1.45Å | |
| C14 | C13 | sing | 1.47Å | 1.46Å | |
| C32 | N4 | sing | 1.47Å | 1.47Å | |
| O5 | C34 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C41 | sing | 1.47Å | 1.47Å | |
| N4 | C31 | sing | 1.35Å | 1.35Å | |
| O6 | C31 | doub | 1.21Å | 1.22Å | |
| C41 | C34 | sing | 1.53Å | 1.52Å | |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.54Å | 1.53Å | |
| C29 | C8 | sing | 1.55Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| O1 | C8 | sing | 1.43Å | 1.44Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | N1 | sing | 1.47Å | 1.47Å | |
| C38 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.55Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O7 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C1 | sing | 1.51Å | 1.53Å | |
| C5 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C42 | sing | 1.47Å | 1.48Å | |
| C42 | C43 | doub | 1.34Å | 1.37Å | Aromatic |
| C42 | S | sing | 1.75Å | 1.75Å | Aromatic |
| C43 | C44 | sing | 1.40Å | 1.45Å | Aromatic |
| S | C50 | sing | 1.76Å | 1.74Å | Aromatic |
| C44 | C50 | doub | 1.40Å | 1.41Å | Aromatic |
| C44 | C45 | sing | 1.42Å | 1.40Å | Aromatic |
| C50 | C49 | sing | 1.40Å | 1.39Å | Aromatic |
| C45 | C46 | doub | 1.36Å | 1.39Å | Aromatic |
| C49 | C48 | doub | 1.37Å | 1.38Å | Aromatic |
| C46 | C48 | sing | 1.39Å | 1.39Å | Aromatic |
| C46 | C47 | sing | 1.51Å | 1.55Å | |
| F | C47 | sing | 1.40Å | 1.35Å | |
| C47 | F1 | sing | 1.40Å | 1.34Å | |
| C47 | P | sing | 1.82Å | 1.85Å | |
| O10 | P | doub | 1.48Å | 1.50Å | |
| P | O8 | sing | 1.61Å | 1.55Å | |
| P | O9 | sing | 1.61Å | 1.54Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| O9 | H53 | sing | 0.97Å | 0.95Å | |
| O8 | H52 | sing | 0.97Å | 0.95Å | |
| C45 | H51 | sing | 1.08Å | 1.08Å | |
| C48 | H54 | sing | 1.08Å | 1.08Å | |
| C49 | H55 | sing | 1.08Å | 1.08Å | |
| C43 | H50 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H | 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 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| C41 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | H3 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.08Å | 1.08Å | |
| C39 | H46 | sing | 1.08Å | 1.08Å | |
| C38 | H45 | sing | 1.08Å | 1.08Å | |
| C37 | H44 | sing | 1.08Å | 1.08Å | |
| C36 | H43 | sing | 1.08Å | 1.08Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C22 | N3 | 120.5° | 119.4° |
| O3 | C22 | C21 | 122.4° | 119.4° |
| N3 | C22 | C21 | 117.1° | 121.3° |
| C22 | N3 | C23 | 127.4° | 122.5° |
| C22 | N3 | H33 | 116.3° | 118.7° |
| C22 | C21 | C20 | 115.1° | 109.2° |
| C22 | C21 | H31 | 108.0° | 109.5° |
| C22 | C21 | H32 | 108.0° | 109.5° |
| N3 | C23 | O2 | 120.8° | 119.3° |
| N3 | C23 | C19 | 117.8° | 121.3° |
| C23 | N3 | H33 | 116.3° | 118.8° |
| C21 | C20 | C19 | 111.3° | 108.7° |
| C20 | C21 | H31 | 108.1° | 109.6° |
| C20 | C21 | H32 | 108.1° | 109.5° |
| C21 | C20 | H30 | 109.0° | 109.6° |
| C21 | C20 | H29 | 109.0° | 109.6° |
| C20 | C19 | C23 | 112.6° | 109.3° |
| C20 | C19 | N2 | 114.4° | 109.7° |
| C20 | C19 | H28 | 105.3° | 109.2° |
| C19 | C20 | H30 | 109.0° | 109.4° |
| C19 | C20 | H29 | 109.0° | 109.7° |
| O2 | C23 | C19 | 121.2° | 119.4° |
| C23 | C19 | N2 | 111.9° | 109.5° |
| C23 | C19 | H28 | 105.6° | 109.6° |
| C19 | N2 | C24 | 122.3° | 125.6° |
| C19 | N2 | C18 | 123.1° | 125.6° |
| N2 | C19 | H28 | 106.3° | 109.5° |
| O4 | C24 | N2 | 125.5° | 124.9° |
| O4 | C24 | C25 | 128.2° | 124.9° |
| C24 | N2 | C18 | 112.9° | 108.7° |
| N2 | C24 | C25 | 106.2° | 110.3° |
| N2 | C18 | C17 | 101.6° | 106.2° |
| N2 | C18 | H27 | 111.4° | 110.1° |
| N2 | C18 | H26 | 111.4° | 110.1° |
| C24 | C25 | C17 | 108.3° | 108.3° |
| C24 | C25 | C26 | 130.3° | 132.2° |
| C18 | C17 | C25 | 109.5° | 106.5° |
| C18 | C17 | C16 | 130.4° | 133.3° |
| C17 | C18 | H27 | 111.4° | 109.4° |
| C17 | C18 | H26 | 111.4° | 110.8° |
| C17 | C25 | C26 | 121.2° | 119.5° |
| C25 | C17 | C16 | 120.1° | 120.2° |
| C25 | C26 | C27 | 118.7° | 120.1° |
| C25 | C26 | H34 | 120.6° | 120.0° |
| C17 | C16 | C15 | 122.0° | 120.2° |
| C17 | C16 | C28 | 118.5° | 119.7° |
| C26 | C27 | C28 | 120.8° | 120.5° |
| C26 | C27 | H35 | 119.6° | 119.7° |
| C27 | C26 | H34 | 120.7° | 119.9° |
| C15 | C16 | C28 | 119.3° | 120.2° |
| C16 | C15 | C14 | 166.3° | 179.9° |
| C16 | C28 | C27 | 120.5° | 120.0° |
| C16 | C28 | H36 | 119.8° | 120.0° |
| C27 | C28 | H36 | 119.7° | 119.9° |
| C28 | C27 | H35 | 119.6° | 119.8° |
| C15 | C14 | C13 | 173.5° | 179.9° |
| C32 | C33 | O5 | 113.3° | 109.2° |
| C33 | C32 | N4 | 111.3° | 108.2° |
| C32 | C33 | H41 | 108.5° | 109.5° |
| C32 | C33 | H42 | 108.5° | 109.6° |
| C33 | C32 | H39 | 109.0° | 109.7° |
| C33 | C32 | H40 | 109.0° | 109.7° |
| C33 | O5 | C34 | 113.4° | 114.2° |
| O5 | C33 | H41 | 108.5° | 109.7° |
| O5 | C33 | H42 | 108.5° | 109.3° |
| C14 | C13 | C12 | 116.0° | 109.5° |
| C14 | C13 | H24 | 107.8° | 109.5° |
| C14 | C13 | H25 | 107.8° | 109.5° |
| C32 | N4 | C41 | 114.5° | 118.0° |
| C32 | N4 | C31 | 118.7° | 121.0° |
| N4 | C32 | H39 | 109.0° | 110.0° |
| N4 | C32 | H40 | 109.0° | 109.6° |
| O5 | C34 | C41 | 110.3° | 109.2° |
| O5 | C34 | C35 | 108.5° | 109.5° |
| O5 | C34 | H3 | 109.1° | 109.5° |
| C13 | C12 | C11 | 114.9° | 109.5° |
| C13 | C12 | H22 | 108.1° | 109.4° |
| C13 | C12 | H23 | 108.1° | 109.5° |
| C12 | C13 | H24 | 107.8° | 109.4° |
| C12 | C13 | H25 | 107.8° | 109.5° |
| C12 | C11 | C10 | 114.8° | 109.5° |
| C12 | C11 | H21 | 108.1° | 109.5° |
| C12 | C11 | H20 | 108.1° | 109.5° |
| C11 | C12 | H22 | 108.1° | 109.5° |
| C11 | C12 | H23 | 108.1° | 109.5° |
| C39 | C40 | C35 | 120.7° | 120.0° |
| C40 | C39 | C38 | 120.1° | 120.0° |
| C39 | C40 | H47 | 119.7° | 120.0° |
| C40 | C39 | H46 | 119.9° | 120.0° |
| C40 | C35 | C34 | 120.7° | 120.0° |
| C40 | C35 | C36 | 118.6° | 120.0° |
| C35 | C40 | H47 | 119.7° | 120.0° |
| C41 | N4 | C31 | 126.8° | 121.0° |
| N4 | C41 | C34 | 106.0° | 108.4° |
| N4 | C41 | H48 | 110.4° | 109.7° |
| N4 | C41 | H49 | 110.3° | 109.7° |
| N4 | C31 | O6 | 121.3° | 120.0° |
| N4 | C31 | C30 | 120.6° | 120.0° |
| O6 | C31 | C30 | 118.1° | 120.0° |
| C41 | C34 | C35 | 112.6° | 109.5° |
| C34 | C41 | H48 | 110.3° | 109.7° |
| C34 | C41 | H49 | 110.4° | 109.6° |
| C41 | C34 | H3 | 108.1° | 109.5° |
| C39 | C38 | C37 | 119.8° | 120.0° |
| C38 | C39 | H46 | 119.9° | 120.0° |
| C39 | C38 | H45 | 120.1° | 120.0° |
| C31 | C30 | C29 | 110.1° | 110.0° |
| C31 | C30 | N1 | 112.4° | 109.9° |
| C31 | C30 | H2 | 109.9° | 109.9° |
| C34 | C35 | C36 | 120.7° | 120.0° |
| C35 | C34 | H3 | 108.2° | 109.5° |
| C11 | C10 | C9 | 113.7° | 109.5° |
| C11 | C10 | H18 | 108.4° | 109.5° |
| C11 | C10 | H19 | 108.4° | 109.5° |
| C10 | C11 | H21 | 108.1° | 109.5° |
| C10 | C11 | H20 | 108.1° | 109.4° |
| C30 | C29 | C8 | 106.7° | 102.9° |
| C29 | C30 | N1 | 103.6° | 107.3° |
| C29 | C30 | H2 | 109.9° | 109.9° |
| C30 | C29 | H37 | 110.2° | 110.7° |
| C30 | C29 | H38 | 110.2° | 110.7° |
| C29 | C8 | O1 | 107.7° | 111.0° |
| C29 | C8 | C7 | 104.0° | 101.6° |
| C8 | C29 | H37 | 110.1° | 110.7° |
| C8 | C29 | H38 | 110.1° | 110.8° |
| C29 | C8 | H1 | 110.5° | 111.0° |
| C10 | C9 | O1 | 108.7° | 109.5° |
| C10 | C9 | H16 | 109.7° | 109.5° |
| C10 | C9 | H17 | 109.7° | 109.4° |
| C9 | C10 | H18 | 108.4° | 109.5° |
| C9 | C10 | H19 | 108.4° | 109.5° |
| C9 | O1 | C8 | 117.4° | 114.0° |
| O1 | C9 | H16 | 109.7° | 109.5° |
| O1 | C9 | H17 | 109.7° | 109.5° |
| O1 | C8 | C7 | 112.3° | 111.0° |
| O1 | C8 | H1 | 111.7° | 110.9° |
| C35 | C36 | C37 | 120.7° | 120.0° |
| C35 | C36 | H43 | 119.6° | 120.0° |
| C30 | N1 | C7 | 112.5° | 108.7° |
| C30 | N1 | C6 | 119.0° | 125.7° |
| N1 | C30 | H2 | 110.8° | 109.9° |
| C38 | C37 | C36 | 120.1° | 120.0° |
| C37 | C38 | H45 | 120.1° | 120.0° |
| C38 | C37 | H44 | 119.9° | 120.0° |
| C8 | C7 | N1 | 104.8° | 104.8° |
| C7 | C8 | H1 | 110.4° | 111.0° |
| C8 | C7 | H15 | 110.6° | 110.1° |
| C8 | C7 | H14 | 110.6° | 110.5° |
| C3 | C2 | C5 | 108.3° | 109.4° |
| C3 | C2 | C1 | 109.4° | 109.5° |
| C3 | C2 | C4 | 108.2° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C36 | C37 | H44 | 119.9° | 120.0° |
| C37 | C36 | H43 | 119.7° | 120.0° |
| C7 | N1 | C6 | 128.5° | 125.6° |
| N1 | C7 | H15 | 110.6° | 110.4° |
| N1 | C7 | H14 | 110.6° | 110.4° |
| N1 | C6 | O7 | 121.6° | 120.0° |
| N1 | C6 | C1 | 119.6° | 120.0° |
| O7 | C6 | C1 | 118.8° | 120.0° |
| C6 | C1 | C2 | 113.5° | 109.4° |
| C6 | C1 | N | 106.8° | 109.4° |
| C6 | C1 | H | 107.1° | 109.5° |
| C5 | C2 | C1 | 111.7° | 109.5° |
| C5 | C2 | C4 | 108.9° | 109.4° |
| C2 | C5 | H13 | 109.5° | 109.5° |
| C2 | C5 | H11 | 109.5° | 109.5° |
| C2 | C5 | H12 | 109.5° | 109.4° |
| C1 | C2 | C4 | 110.3° | 109.5° |
| C2 | C1 | N | 114.2° | 109.5° |
| C2 | C1 | H | 106.8° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.4° | 109.4° |
| C2 | C4 | H10 | 109.5° | 109.4° |
| C1 | N | C | 120.1° | 120.0° |
| C1 | N | H4 | 119.9° | 120.0° |
| N | C1 | H | 108.0° | 109.5° |
| N | C | O | 122.4° | 120.0° |
| N | C | C42 | 117.8° | 120.0° |
| C | N | H4 | 119.9° | 120.0° |
| O | C | C42 | 119.8° | 120.0° |
| C | C42 | C43 | 133.4° | 124.6° |
| C | C42 | S | 115.0° | 124.7° |
| C43 | C42 | S | 111.6° | 110.7° |
| C42 | C43 | C44 | 114.6° | 115.5° |
| C42 | C43 | H50 | 122.7° | 122.2° |
| C42 | S | C50 | 91.3° | 91.6° |
| C43 | C44 | C50 | 109.6° | 112.6° |
| C43 | C44 | C45 | 132.2° | 128.8° |
| C44 | C43 | H50 | 122.7° | 122.3° |
| S | C50 | C44 | 113.0° | 109.5° |
| S | C50 | C49 | 126.0° | 130.6° |
| C50 | C44 | C45 | 118.2° | 118.6° |
| C44 | C50 | C49 | 120.9° | 119.9° |
| C44 | C45 | C46 | 121.4° | 120.5° |
| C44 | C45 | H51 | 119.3° | 119.8° |
| C50 | C49 | C48 | 119.3° | 120.1° |
| C50 | C49 | H55 | 120.3° | 119.9° |
| C45 | C46 | C48 | 118.9° | 120.7° |
| C45 | C46 | C47 | 122.3° | 119.6° |
| C46 | C45 | H51 | 119.3° | 119.7° |
| C49 | C48 | C46 | 121.3° | 120.2° |
| C49 | C48 | H54 | 119.3° | 119.8° |
| C48 | C49 | H55 | 120.4° | 120.0° |
| C48 | C46 | C47 | 118.7° | 119.6° |
| C46 | C48 | H54 | 119.3° | 120.0° |
| C46 | C47 | F | 113.6° | 109.5° |
| C46 | C47 | F1 | 112.1° | 109.5° |
| C46 | C47 | P | 108.5° | 109.5° |
| F | C47 | F1 | 101.5° | 109.5° |
| F | C47 | P | 111.2° | 109.5° |
| F1 | C47 | P | 109.9° | 109.5° |
| C47 | P | O10 | 117.4° | 109.5° |
| C47 | P | O8 | 101.1° | 109.5° |
| C47 | P | O9 | 99.9° | 109.5° |
| O10 | P | O8 | 114.5° | 109.4° |
| O10 | P | O9 | 114.7° | 109.5° |
| O8 | P | O9 | 107.4° | 109.4° |
| P | O8 | H52 | 109.5° | 114.0° |
| P | O9 | H53 | 109.5° | 114.1° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H8 | C4 | H10 | 109.5° | 109.4° |
| H13 | C5 | H11 | 109.5° | 109.5° |
| H13 | C5 | H12 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H48 | C41 | H49 | 109.4° | 109.8° |
| H41 | C33 | H42 | 109.5° | 109.5° |
| H39 | C32 | H40 | 109.5° | 109.7° |
| H37 | C29 | H38 | 109.5° | 110.8° |
| H15 | C7 | H14 | 109.5° | 110.4° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H18 | C10 | H19 | 109.4° | 109.4° |
| H21 | C11 | H20 | 109.5° | 109.4° |
| H22 | C12 | H23 | 109.5° | 109.4° |
| H24 | C13 | H25 | 109.5° | 109.5° |
| H27 | C18 | H26 | 109.5° | 110.1° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H30 | C20 | H29 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C22 | N3 | C21 | 179.8° | 179.9° |
| O3 | C22 | N3 | C23 | 179.5° | 179.4° |
| O3 | C22 | C21 | C20 | 156.2° | 150.8° |
| O3 | C22 | N3 | H33 | 0.6° | 0.9° |
| O3 | C22 | C21 | H31 | 35.4° | 89.2° |
| O3 | C22 | C21 | H32 | 83.0° | 30.9° |
| C22 | N3 | C23 | H33 | 180.0° | 179.6° |
| N3 | C22 | C21 | C20 | 24.0° | 29.1° |
| C22 | N3 | C23 | O2 | 172.8° | 179.7° |
| C22 | N3 | C23 | C19 | 2.1° | 0.2° |
| N3 | C22 | C21 | H31 | 144.8° | 90.9° |
| N3 | C22 | C21 | H32 | 96.9° | 149.0° |
| C21 | C22 | N3 | C23 | 0.7° | 0.5° |
| C22 | C21 | C20 | H31 | 120.8° | 119.9° |
| C22 | C21 | C20 | H32 | 120.8° | 119.9° |
| C22 | C21 | C20 | C19 | 46.6° | 55.5° |
| C21 | C22 | N3 | H33 | 179.3° | 179.2° |
| C22 | C21 | H31 | H32 | 117.4° | 120.1° |
| C22 | C21 | C20 | H30 | 73.7° | 64.1° |
| C22 | C21 | C20 | H29 | 166.9° | 175.3° |
| N3 | C23 | C19 | C20 | 25.8° | 28.7° |
| N3 | C23 | O2 | C19 | 174.7° | 180.0° |
| N3 | C23 | C19 | N2 | 104.7° | 149.0° |
| N3 | C23 | C19 | H28 | 140.1° | 90.9° |
| C21 | C20 | C19 | H30 | 120.3° | 119.7° |
| C21 | C20 | C19 | H29 | 120.3° | 119.8° |
| C21 | C20 | C19 | C23 | 46.8° | 55.3° |
| C21 | C20 | C19 | N2 | 82.4° | 175.5° |
| C21 | C20 | C19 | H28 | 161.3° | 64.5° |
| C20 | C21 | H31 | H32 | 117.5° | 120.1° |
| C21 | C20 | H30 | H29 | 119.2° | 120.5° |
| C20 | C19 | C23 | O2 | 149.1° | 151.3° |
| C20 | C19 | C23 | N2 | 130.5° | 120.3° |
| C20 | C19 | C23 | H28 | 114.3° | 119.6° |
| C20 | C19 | N2 | H28 | 115.7° | 119.8° |
| C20 | C19 | N2 | C24 | 71.0° | 60.2° |
| C20 | C19 | N2 | C18 | 92.9° | 120.5° |
| C19 | C20 | C21 | H31 | 167.4° | 64.5° |
| C19 | C20 | C21 | H32 | 74.2° | 175.4° |
| C19 | C20 | H30 | H29 | 119.1° | 120.5° |
| O2 | C23 | C19 | N2 | 80.4° | 31.0° |
| O2 | C23 | N3 | H33 | 7.3° | 0.6° |
| O2 | C23 | C19 | H28 | 34.7° | 89.1° |
| C23 | C19 | N2 | H28 | 114.7° | 120.2° |
| C23 | C19 | N2 | C24 | 58.6° | 59.8° |
| C23 | C19 | N2 | C18 | 137.6° | 119.4° |
| C19 | C23 | N3 | H33 | 177.9° | 179.4° |
| C23 | C19 | C20 | H30 | 73.5° | 64.4° |
| C23 | C19 | C20 | H29 | 167.1° | 175.1° |
| C19 | N2 | C24 | O4 | 25.6° | 0.1° |
| C19 | N2 | C24 | C18 | 165.3° | 179.4° |
| C19 | N2 | C24 | C25 | 158.1° | 180.0° |
| C19 | N2 | C18 | C17 | 153.4° | 179.8° |
| C19 | N2 | C18 | H27 | 87.8° | 61.4° |
| C19 | N2 | C18 | H26 | 34.7° | 60.2° |
| N2 | C19 | C20 | H30 | 157.3° | 55.8° |
| N2 | C19 | C20 | H29 | 37.9° | 64.7° |
| O4 | C24 | N2 | C25 | 176.3° | 180.0° |
| O4 | C24 | N2 | C18 | 169.0° | 179.4° |
| O4 | C24 | C25 | C17 | 177.1° | 180.0° |
| O4 | C24 | C25 | C26 | 7.1° | 0.6° |
| C24 | N2 | C18 | C17 | 11.8° | 0.9° |
| N2 | C24 | C25 | C17 | 0.9° | 0.1° |
| N2 | C24 | C25 | C26 | 176.7° | 179.4° |
| C24 | N2 | C18 | H27 | 107.0° | 119.2° |
| C24 | N2 | C18 | H26 | 130.5° | 119.2° |
| C24 | N2 | C19 | H28 | 173.3° | 180.0° |
| C18 | N2 | C24 | C25 | 7.3° | 0.6° |
| N2 | C18 | C17 | H27 | 118.7° | 118.8° |
| N2 | C18 | C17 | H26 | 118.7° | 119.6° |
| N2 | C18 | C17 | C25 | 12.0° | 0.8° |
| N2 | C18 | C17 | C16 | 169.7° | 179.8° |
| N2 | C18 | H27 | H26 | 123.7° | 121.6° |
| C18 | N2 | C19 | H28 | 22.9° | 0.7° |
| C24 | C25 | C17 | C18 | 8.4° | 0.5° |
| C24 | C25 | C17 | C26 | 176.2° | 179.5° |
| C24 | C25 | C17 | C16 | 173.1° | 180.0° |
| C24 | C25 | C26 | C27 | 171.7° | 179.7° |
| C24 | C25 | C26 | H34 | 8.3° | 0.4° |
| C18 | C17 | C25 | C16 | 178.5° | 179.5° |
| C18 | C17 | C25 | C26 | 175.4° | 180.0° |
| C18 | C17 | C16 | C15 | 2.7° | 0.4° |
| C18 | C17 | C16 | C28 | 178.3° | 179.8° |
| C17 | C18 | H27 | H26 | 123.7° | 122.0° |
| C17 | C25 | C26 | C27 | 3.6° | 0.3° |
| C25 | C17 | C16 | C15 | 175.5° | 179.8° |
| C25 | C17 | C16 | C28 | 0.1° | 0.5° |
| C17 | C25 | C26 | H34 | 176.4° | 179.8° |
| C25 | C17 | C18 | H27 | 106.7° | 119.6° |
| C25 | C17 | C18 | H26 | 130.7° | 118.8° |
| C26 | C25 | C17 | C16 | 3.1° | 0.5° |
| C25 | C26 | C27 | H34 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.8° | 0.0° |
| C25 | C26 | C27 | H35 | 179.2° | 180.0° |
| C17 | C16 | C15 | C28 | 175.6° | 179.7° |
| C17 | C16 | C28 | C27 | 2.9° | 0.3° |
| C17 | C16 | C15 | C14 | 173.6° | 22.0° |
| C17 | C16 | C28 | H36 | 177.1° | 179.8° |
| C16 | C17 | C18 | H27 | 71.5° | 61.0° |
| C16 | C17 | C18 | H26 | 51.0° | 60.6° |
| C26 | C27 | C28 | C16 | 2.4° | 0.0° |
| C26 | C27 | C28 | H35 | 180.0° | 180.0° |
| C26 | C27 | C28 | H36 | 177.6° | 180.0° |
| C15 | C16 | C28 | C27 | 172.9° | 180.0° |
| C16 | C15 | C14 | C13 | 2.1° | 169.4° |
| C15 | C16 | C28 | H36 | 7.1° | 0.0° |
| C16 | C28 | C27 | H36 | 180.0° | 180.0° |
| C28 | C16 | C15 | C14 | 1.9° | 158.3° |
| C16 | C28 | C27 | H35 | 177.6° | 180.0° |
| C28 | C27 | C26 | H34 | 179.2° | 180.0° |
| C15 | C14 | C13 | C12 | 178.7° | 168.9° |
| C15 | C14 | C13 | H24 | 60.4° | 71.2° |
| C15 | C14 | C13 | H25 | 57.7° | 48.9° |
| C32 | C33 | O5 | H41 | 120.6° | 120.0° |
| C32 | C33 | O5 | H42 | 120.6° | 119.8° |
| C33 | C32 | N4 | H39 | 120.3° | 119.8° |
| C33 | C32 | N4 | H40 | 120.3° | 119.6° |
| C32 | C33 | O5 | C34 | 27.6° | 62.7° |
| C33 | C32 | N4 | C41 | 14.0° | 50.9° |
| C33 | C32 | N4 | C31 | 167.4° | 129.5° |
| C32 | C33 | H41 | H42 | 118.3° | 120.2° |
| C33 | C32 | H39 | H40 | 119.2° | 120.6° |
| O5 | C33 | C32 | N4 | 53.4° | 52.5° |
| C33 | O5 | C34 | C41 | 32.8° | 62.5° |
| C33 | O5 | C34 | C35 | 156.6° | 177.5° |
| C33 | O5 | C34 | H3 | 85.7° | 57.4° |
| O5 | C33 | H41 | H42 | 118.2° | 120.0° |
| O5 | C33 | C32 | H39 | 66.8° | 67.4° |
| O5 | C33 | C32 | H40 | 173.7° | 172.0° |
| C14 | C13 | C12 | H24 | 121.0° | 119.9° |
| C14 | C13 | C12 | H25 | 120.9° | 120.0° |
| C14 | C13 | C12 | C11 | 116.9° | 180.0° |
| C14 | C13 | C12 | H22 | 3.9° | 60.0° |
| C14 | C13 | C12 | H23 | 122.3° | 59.9° |
| C14 | C13 | H24 | H25 | 117.0° | 120.0° |
| C32 | N4 | C41 | C31 | 178.4° | 179.7° |
| C32 | N4 | C31 | O6 | 24.2° | 5.2° |
| C32 | N4 | C41 | C34 | 43.3° | 50.8° |
| C32 | N4 | C31 | C30 | 153.9° | 174.7° |
| C32 | N4 | C41 | H48 | 162.8° | 170.5° |
| C32 | N4 | C41 | H49 | 76.1° | 68.9° |
| N4 | C32 | C33 | H41 | 67.1° | 67.6° |
| N4 | C32 | C33 | H42 | 174.0° | 172.2° |
| N4 | C32 | H39 | H40 | 119.2° | 120.6° |
| O5 | C34 | C35 | C40 | 52.9° | 34.5° |
| O5 | C34 | C41 | N4 | 70.8° | 52.3° |
| O5 | C34 | C41 | C35 | 121.4° | 120.0° |
| O5 | C34 | C41 | H3 | 119.2° | 119.9° |
| O5 | C34 | C35 | H3 | 118.2° | 120.1° |
| O5 | C34 | C35 | C36 | 124.7° | 145.2° |
| O5 | C34 | C41 | H48 | 169.8° | 172.0° |
| O5 | C34 | C41 | H49 | 48.7° | 67.4° |
| C34 | O5 | C33 | H41 | 92.9° | 57.4° |
| C34 | O5 | C33 | H42 | 148.2° | 177.5° |
| C13 | C12 | C11 | H22 | 120.8° | 120.0° |
| C13 | C12 | C11 | H23 | 120.8° | 120.1° |
| C13 | C12 | C11 | C10 | 70.9° | 180.0° |
| C13 | C12 | C11 | H21 | 168.3° | 60.0° |
| C13 | C12 | C11 | H20 | 49.8° | 60.0° |
| C13 | C12 | H22 | H23 | 117.5° | 120.0° |
| C12 | C13 | H24 | H25 | 117.0° | 120.0° |
| C12 | C11 | C10 | H21 | 120.8° | 120.0° |
| C12 | C11 | C10 | H20 | 120.8° | 120.0° |
| C12 | C11 | C10 | C9 | 166.1° | 180.0° |
| C12 | C11 | C10 | H18 | 73.2° | 60.0° |
| C12 | C11 | C10 | H19 | 45.5° | 59.9° |
| C12 | C11 | H21 | H20 | 117.6° | 120.0° |
| C11 | C12 | H22 | H23 | 117.6° | 120.0° |
| C11 | C12 | C13 | H24 | 122.1° | 60.1° |
| C11 | C12 | C13 | H25 | 4.0° | 60.0° |
| C39 | C40 | C35 | H47 | 180.0° | 180.0° |
| C40 | C39 | C38 | H46 | 180.0° | 179.9° |
| C39 | C40 | C35 | C34 | 177.1° | 180.0° |
| C39 | C40 | C35 | C36 | 0.6° | 0.3° |
| C40 | C39 | C38 | C37 | 0.1° | 0.1° |
| C40 | C39 | C38 | H45 | 179.9° | 180.0° |
| C40 | C35 | C34 | C41 | 69.5° | 85.3° |
| C35 | C40 | C39 | C38 | 0.4° | 0.0° |
| C40 | C35 | C34 | C36 | 177.7° | 179.7° |
| C40 | C35 | C36 | C37 | 0.4° | 0.5° |
| C40 | C35 | C34 | H3 | 171.2° | 154.6° |
| C35 | C40 | C39 | H46 | 179.7° | 179.9° |
| C40 | C35 | C36 | H43 | 179.6° | 179.7° |
| C41 | N4 | C31 | O6 | 157.5° | 174.5° |
| N4 | C41 | C34 | H48 | 119.5° | 119.7° |
| N4 | C41 | C34 | H49 | 119.4° | 119.7° |
| C41 | N4 | C31 | C30 | 24.5° | 5.6° |
| N4 | C41 | C34 | C35 | 167.9° | 172.3° |
| N4 | C41 | H48 | H49 | 121.6° | 120.6° |
| N4 | C41 | C34 | H3 | 48.4° | 67.6° |
| C41 | N4 | C32 | H39 | 106.2° | 68.9° |
| C41 | N4 | C32 | H40 | 134.3° | 170.4° |
| N4 | C31 | O6 | C30 | 178.1° | 179.9° |
| C31 | N4 | C41 | C34 | 135.1° | 129.5° |
| N4 | C31 | C30 | C29 | 104.0° | 77.3° |
| N4 | C31 | C30 | N1 | 141.0° | 164.8° |
| N4 | C31 | C30 | H2 | 17.1° | 43.8° |
| C31 | N4 | C41 | H48 | 15.6° | 9.8° |
| C31 | N4 | C41 | H49 | 105.5° | 110.8° |
| C31 | N4 | C32 | H39 | 72.3° | 110.7° |
| C31 | N4 | C32 | H40 | 47.2° | 9.9° |
| O6 | C31 | C30 | C29 | 77.8° | 102.8° |
| O6 | C31 | C30 | N1 | 37.2° | 15.1° |
| O6 | C31 | C30 | H2 | 161.0° | 136.1° |
| C41 | C34 | C35 | H3 | 119.4° | 120.1° |
| C41 | C34 | C35 | C36 | 112.9° | 95.0° |
| C34 | C41 | H48 | H49 | 121.6° | 120.5° |
| C39 | C38 | C37 | H45 | 180.0° | 180.0° |
| C39 | C38 | C37 | C36 | 0.3° | 0.1° |
| C38 | C39 | C40 | H47 | 179.6° | 180.0° |
| C39 | C38 | C37 | H44 | 179.7° | 180.0° |
| C31 | C30 | C29 | N1 | 120.4° | 119.5° |
| C31 | C30 | C29 | H2 | 121.2° | 121.1° |
| C31 | C30 | C29 | C8 | 141.9° | 141.7° |
| C31 | C30 | N1 | H2 | 123.3° | 121.1° |
| C31 | C30 | N1 | C7 | 124.2° | 118.5° |
| C31 | C30 | N1 | C6 | 57.0° | 61.8° |
| C31 | C30 | C29 | H37 | 22.4° | 23.3° |
| C31 | C30 | C29 | H38 | 98.5° | 100.0° |
| C34 | C35 | C36 | C37 | 177.3° | 179.8° |
| C35 | C34 | C41 | H48 | 48.4° | 68.0° |
| C35 | C34 | C41 | H49 | 72.7° | 52.6° |
| C34 | C35 | C40 | H47 | 2.9° | 0.0° |
| C34 | C35 | C36 | H43 | 2.7° | 0.0° |
| C11 | C10 | C9 | H18 | 120.6° | 120.0° |
| C11 | C10 | C9 | H19 | 120.6° | 120.1° |
| C11 | C10 | C9 | O1 | 62.6° | 180.0° |
| C11 | C10 | C9 | H16 | 57.3° | 60.0° |
| C11 | C10 | C9 | H17 | 177.6° | 60.0° |
| C11 | C10 | H18 | H19 | 118.1° | 120.0° |
| C10 | C11 | H21 | H20 | 117.6° | 119.9° |
| C10 | C11 | C12 | H22 | 49.8° | 60.0° |
| C10 | C11 | C12 | H23 | 168.3° | 59.9° |
| C30 | C29 | C8 | H37 | 119.6° | 118.3° |
| C30 | C29 | C8 | H38 | 119.5° | 118.3° |
| C30 | C29 | C8 | O1 | 148.6° | 153.6° |
| C29 | C30 | N1 | H2 | 117.8° | 119.4° |
| C30 | C29 | C8 | C7 | 29.2° | 35.5° |
| C29 | C30 | N1 | C7 | 5.4° | 1.1° |
| C29 | C30 | N1 | C6 | 175.9° | 178.7° |
| C30 | C29 | H37 | H38 | 121.3° | 123.2° |
| C30 | C29 | C8 | H1 | 89.2° | 82.6° |
| C29 | C8 | O1 | C9 | 174.0° | 150.0° |
| C29 | C8 | O1 | C7 | 113.9° | 112.2° |
| C29 | C8 | O1 | H1 | 121.5° | 123.9° |
| C8 | C29 | C30 | N1 | 21.5° | 22.1° |
| C29 | C8 | C7 | H1 | 118.5° | 118.1° |
| C29 | C8 | C7 | N1 | 25.3° | 37.0° |
| C8 | C29 | C30 | H2 | 96.9° | 97.2° |
| C8 | C29 | H37 | H38 | 121.3° | 123.3° |
| C29 | C8 | C7 | H15 | 94.0° | 155.8° |
| C29 | C8 | C7 | H14 | 144.6° | 81.9° |
| C10 | C9 | O1 | H16 | 119.9° | 120.0° |
| C10 | C9 | O1 | H17 | 119.9° | 120.0° |
| C10 | C9 | O1 | C8 | 145.1° | 180.0° |
| C10 | C9 | H16 | H17 | 120.4° | 119.9° |
| C9 | C10 | H18 | H19 | 118.1° | 119.9° |
| C9 | C10 | C11 | H21 | 45.3° | 60.0° |
| C9 | C10 | C11 | H20 | 73.1° | 60.0° |
| C9 | O1 | C8 | C7 | 72.0° | 97.8° |
| C9 | O1 | C8 | H1 | 52.6° | 26.1° |
| O1 | C9 | H16 | H17 | 120.4° | 120.0° |
| O1 | C9 | C10 | H18 | 176.8° | 60.0° |
| O1 | C9 | C10 | H19 | 58.1° | 59.9° |
| O1 | C8 | C7 | H1 | 125.3° | 123.8° |
| O1 | C8 | C7 | N1 | 141.4° | 155.1° |
| O1 | C8 | C29 | H37 | 29.0° | 35.3° |
| O1 | C8 | C29 | H38 | 91.9° | 88.1° |
| O1 | C8 | C7 | H15 | 22.2° | 86.2° |
| O1 | C8 | C7 | H14 | 99.3° | 36.1° |
| C8 | O1 | C9 | H16 | 25.2° | 60.0° |
| C8 | O1 | C9 | H17 | 95.1° | 60.0° |
| C35 | C36 | C37 | C38 | 0.1° | 0.4° |
| C35 | C36 | C37 | H43 | 180.0° | 179.8° |
| C36 | C35 | C34 | H3 | 6.5° | 25.1° |
| C36 | C35 | C40 | H47 | 179.4° | 179.7° |
| C35 | C36 | C37 | H44 | 179.9° | 179.7° |
| C30 | N1 | C7 | C8 | 12.6° | 24.2° |
| C30 | N1 | C7 | C6 | 178.6° | 179.8° |
| C30 | N1 | C6 | O7 | 5.5° | 4.7° |
| C30 | N1 | C6 | C1 | 174.6° | 175.3° |
| N1 | C30 | C29 | H37 | 98.0° | 96.2° |
| N1 | C30 | C29 | H38 | 141.1° | 140.5° |
| C30 | N1 | C7 | H15 | 106.7° | 142.7° |
| C30 | N1 | C7 | H14 | 131.9° | 94.9° |
| C38 | C37 | C36 | H44 | 180.0° | 179.9° |
| C37 | C38 | C39 | H46 | 179.9° | 180.0° |
| C38 | C37 | C36 | H43 | 179.9° | 179.8° |
| C8 | C7 | N1 | H15 | 119.3° | 118.6° |
| C8 | C7 | N1 | H14 | 119.3° | 119.0° |
| C8 | C7 | N1 | C6 | 166.0° | 155.6° |
| C7 | C8 | C29 | H37 | 90.3° | 82.8° |
| C7 | C8 | C29 | H38 | 148.8° | 153.8° |
| C8 | C7 | H15 | H14 | 122.1° | 122.3° |
| C3 | C2 | C1 | C6 | 62.7° | 60.9° |
| C3 | C2 | C5 | C1 | 120.5° | 120.0° |
| C3 | C2 | C5 | C4 | 117.4° | 120.0° |
| C3 | C2 | C1 | C4 | 118.9° | 120.1° |
| C3 | C2 | C1 | N | 174.5° | 59.1° |
| C3 | C2 | C4 | H9 | 180.0° | 175.9° |
| C3 | C2 | C4 | H8 | 60.0° | 55.8° |
| C3 | C2 | C4 | H10 | 60.0° | 64.1° |
| C3 | C2 | C5 | H13 | 180.0° | 60.1° |
| C3 | C2 | C5 | H11 | 60.0° | 60.0° |
| C3 | C2 | C5 | H12 | 60.0° | 180.0° |
| C3 | C2 | C1 | H | 55.2° | 179.1° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 119.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C36 | C37 | C38 | H45 | 179.7° | 179.8° |
| C7 | N1 | C6 | O7 | 173.0° | 175.0° |
| C7 | N1 | C6 | C1 | 6.8° | 5.0° |
| C7 | N1 | C30 | H2 | 112.4° | 120.5° |
| N1 | C7 | C8 | H1 | 93.2° | 81.1° |
| N1 | C7 | H15 | H14 | 122.2° | 122.4° |
| N1 | C6 | O7 | C1 | 179.9° | 180.0° |
| N1 | C6 | C1 | C2 | 105.7° | 92.8° |
| N1 | C6 | C1 | N | 127.5° | 147.3° |
| N1 | C6 | C1 | H | 12.0° | 27.3° |
| C6 | N1 | C30 | H2 | 66.3° | 59.3° |
| C6 | N1 | C7 | H15 | 74.7° | 37.0° |
| C6 | N1 | C7 | H14 | 46.7° | 85.4° |
| O7 | C6 | C1 | C2 | 74.4° | 87.2° |
| O7 | C6 | C1 | N | 52.3° | 32.7° |
| O7 | C6 | C1 | H | 167.9° | 152.7° |
| C6 | C1 | C2 | C5 | 57.2° | 179.1° |
| C6 | C1 | C2 | N | 122.8° | 120.0° |
| C6 | C1 | C2 | H | 117.8° | 120.0° |
| C6 | C1 | C2 | C4 | 178.5° | 59.2° |
| C6 | C1 | N | H | 114.9° | 120.0° |
| C6 | C1 | N | C | 73.0° | 155.0° |
| C6 | C1 | N | H4 | 107.0° | 25.0° |
| C5 | C2 | C1 | C4 | 121.2° | 120.0° |
| C5 | C2 | C1 | N | 65.6° | 60.9° |
| C5 | C2 | C4 | H9 | 62.5° | 55.9° |
| C5 | C2 | C4 | H8 | 57.5° | 64.2° |
| C5 | C2 | C4 | H10 | 177.5° | 176.0° |
| C2 | C5 | H13 | H11 | 120.0° | 120.1° |
| C2 | C5 | H13 | H12 | 120.0° | 119.9° |
| C2 | C5 | H11 | H12 | 120.0° | 119.9° |
| C5 | C2 | C1 | H | 175.1° | 59.2° |
| C5 | C2 | C3 | H5 | 180.0° | 180.0° |
| C5 | C2 | C3 | H6 | 60.0° | 60.0° |
| C5 | C2 | C3 | H7 | 60.0° | 60.1° |
| C2 | C1 | N | H | 118.7° | 120.1° |
| C2 | C1 | N | C | 160.6° | 85.0° |
| C1 | C2 | C4 | H9 | 60.4° | 64.0° |
| C1 | C2 | C4 | H8 | 179.6° | 175.9° |
| C1 | C2 | C4 | H10 | 59.6° | 56.0° |
| C1 | C2 | C5 | H13 | 59.5° | 59.9° |
| C1 | C2 | C5 | H11 | 60.5° | 180.0° |
| C1 | C2 | C5 | H12 | 179.5° | 60.0° |
| C2 | C1 | N | H4 | 19.4° | 94.9° |
| C1 | C2 | C3 | H5 | 58.0° | 60.0° |
| C1 | C2 | C3 | H6 | 178.0° | 180.0° |
| C1 | C2 | C3 | H7 | 62.0° | 59.9° |
| C4 | C2 | C1 | N | 55.7° | 179.1° |
| C2 | C4 | H9 | H8 | 120.0° | 120.0° |
| C2 | C4 | H9 | H10 | 120.0° | 119.9° |
| C2 | C4 | H8 | H10 | 120.0° | 119.9° |
| C4 | C2 | C5 | H13 | 62.6° | 179.9° |
| C4 | C2 | C5 | H11 | 177.5° | 60.0° |
| C4 | C2 | C5 | H12 | 57.5° | 60.0° |
| C4 | C2 | C1 | H | 63.7° | 60.8° |
| C4 | C2 | C3 | H5 | 62.2° | 60.1° |
| C4 | C2 | C3 | H6 | 57.9° | 60.0° |
| C4 | C2 | C3 | H7 | 177.9° | 180.0° |
| C1 | N | C | H4 | 180.0° | 179.9° |
| C1 | N | C | O | 12.9° | 0.0° |
| C1 | N | C | C42 | 167.7° | 180.0° |
| N | C | O | C42 | 179.5° | 180.0° |
| N | C | C42 | C43 | 15.1° | 180.0° |
| N | C | C42 | S | 169.6° | 0.5° |
| C | N | C1 | H | 41.9° | 35.1° |
| O | C | C42 | C43 | 164.4° | 0.0° |
| O | C | C42 | S | 10.9° | 179.5° |
| O | C | N | H4 | 167.1° | 180.0° |
| C | C42 | C43 | S | 175.5° | 179.6° |
| C | C42 | C43 | C44 | 174.8° | 180.0° |
| C | C42 | S | C50 | 175.5° | 179.9° |
| C | C42 | C43 | H50 | 5.2° | 0.0° |
| C42 | C | N | H4 | 12.4° | 0.1° |
| C42 | C43 | C44 | H50 | 180.0° | 180.0° |
| C43 | C42 | S | C50 | 0.9° | 0.5° |
| C42 | C43 | C44 | C50 | 0.1° | 0.0° |
| C42 | C43 | C44 | C45 | 177.7° | 179.1° |
| S | C42 | C43 | C44 | 0.7° | 0.4° |
| C42 | S | C50 | C44 | 0.9° | 0.5° |
| C42 | S | C50 | C49 | 179.0° | 179.9° |
| S | C42 | C43 | H50 | 179.3° | 179.6° |
| C43 | C44 | C50 | S | 0.6° | 0.4° |
| C43 | C44 | C50 | C45 | 178.0° | 179.2° |
| C43 | C44 | C50 | C49 | 178.9° | 180.0° |
| C43 | C44 | C45 | C46 | 175.9° | 179.6° |
| C43 | C44 | C45 | H51 | 4.1° | 0.4° |
| S | C50 | C44 | C49 | 178.3° | 179.6° |
| S | C50 | C44 | C45 | 177.4° | 179.6° |
| S | C50 | C49 | C48 | 176.1° | 179.9° |
| S | C50 | C49 | H55 | 3.9° | 0.1° |
| C50 | C44 | C45 | C46 | 1.5° | 0.5° |
| C44 | C50 | C49 | C48 | 1.9° | 0.5° |
| C50 | C44 | C45 | H51 | 178.4° | 179.5° |
| C44 | C50 | C49 | H55 | 178.1° | 179.4° |
| C50 | C44 | C43 | H50 | 179.9° | 180.0° |
| C45 | C44 | C50 | C49 | 0.9° | 0.7° |
| C44 | C45 | C46 | H51 | 180.0° | 180.0° |
| C44 | C45 | C46 | C48 | 2.9° | 0.0° |
| C44 | C45 | C46 | C47 | 173.8° | 179.7° |
| C45 | C44 | C43 | H50 | 2.3° | 0.9° |
| C50 | C49 | C48 | H55 | 180.0° | 180.0° |
| C50 | C49 | C48 | C46 | 0.6° | 0.0° |
| C50 | C49 | C48 | H54 | 179.5° | 179.9° |
| C45 | C46 | C48 | C49 | 1.8° | 0.2° |
| C45 | C46 | C48 | C47 | 176.8° | 179.7° |
| C45 | C46 | C47 | F | 21.8° | 145.7° |
| C45 | C46 | C47 | F1 | 136.2° | 25.7° |
| C45 | C46 | C47 | P | 102.3° | 94.3° |
| C45 | C46 | C48 | H54 | 178.2° | 179.7° |
| C49 | C48 | C46 | H54 | 180.0° | 179.9° |
| C49 | C48 | C46 | C47 | 175.0° | 179.9° |
| C48 | C46 | C47 | F | 154.9° | 34.0° |
| C48 | C46 | C47 | F1 | 40.5° | 154.0° |
| C48 | C46 | C47 | P | 81.0° | 86.0° |
| C48 | C46 | C45 | H51 | 177.1° | 180.0° |
| C46 | C48 | C49 | H55 | 179.5° | 179.9° |
| C46 | C47 | F | F1 | 120.6° | 120.0° |
| C46 | C47 | F | P | 122.6° | 120.0° |
| C46 | C47 | F1 | P | 120.7° | 120.0° |
| C46 | C47 | P | O10 | 44.5° | 174.8° |
| C46 | C47 | P | O8 | 80.8° | 65.2° |
| C46 | C47 | P | O9 | 169.1° | 54.8° |
| C47 | C46 | C45 | H51 | 6.2° | 0.3° |
| C47 | C46 | C48 | H54 | 5.0° | 0.0° |
| F | C47 | F1 | P | 117.7° | 120.0° |
| F | C47 | P | O10 | 81.1° | 65.2° |
| F | C47 | P | O8 | 153.6° | 54.8° |
| F | C47 | P | O9 | 43.5° | 174.8° |
| F1 | C47 | P | O10 | 167.4° | 54.8° |
| F1 | C47 | P | O8 | 42.1° | 174.8° |
| F1 | C47 | P | O9 | 68.0° | 65.2° |
| C47 | P | O10 | O8 | 118.3° | 120.0° |
| C47 | P | O10 | O9 | 116.8° | 120.1° |
| C47 | P | O8 | O9 | 104.2° | 120.1° |
| C47 | P | O9 | H53 | 126.5° | 180.0° |
| C47 | P | O8 | H52 | 127.2° | 55.3° |
| O10 | P | O8 | O9 | 128.6° | 120.0° |
| O10 | P | O9 | H53 | 0.0° | 59.9° |
| O10 | P | O8 | H52 | 0.0° | 175.3° |
| O8 | P | O9 | H53 | 128.5° | 60.0° |
| O9 | P | O8 | H52 | 128.6° | 64.7° |
| H9 | C4 | H8 | H10 | 120.0° | 120.1° |
| H13 | C5 | H11 | H12 | 120.0° | 120.0° |
| H54 | C48 | C49 | H55 | 0.5° | 0.0° |
| H4 | N | C1 | H | 138.1° | 145.0° |
| H5 | C3 | H6 | H7 | 119.9° | 120.0° |
| H2 | C30 | C29 | H37 | 143.6° | 144.4° |
| H2 | C30 | C29 | H38 | 22.6° | 21.2° |
| H48 | C41 | C34 | H3 | 71.0° | 52.1° |
| H49 | C41 | C34 | H3 | 167.9° | 172.6° |
| H47 | C40 | C39 | H46 | 0.4° | 0.0° |
| H46 | C39 | C38 | H45 | 0.1° | 0.0° |
| H45 | C38 | C37 | H44 | 0.4° | 0.1° |
| H44 | C37 | C36 | H43 | 0.1° | 0.1° |
| H41 | C33 | C32 | H39 | 172.6° | 172.4° |
| H41 | C33 | C32 | H40 | 53.1° | 51.9° |
| H42 | C33 | C32 | H39 | 53.8° | 52.3° |
| H42 | C33 | C32 | H40 | 65.7° | 68.3° |
| H37 | C29 | C8 | H1 | 151.2° | 159.1° |
| H38 | C29 | C8 | H1 | 30.3° | 35.8° |
| H1 | C8 | C7 | H15 | 147.5° | 37.7° |
| H1 | C8 | C7 | H14 | 26.0° | 160.0° |
| H16 | C9 | C10 | H18 | 63.4° | NaN° |
| H16 | C9 | C10 | H19 | 177.9° | 60.1° |
| H17 | C9 | C10 | H18 | 56.9° | 60.1° |
| H17 | C9 | C10 | H19 | 61.8° | 179.9° |
| H18 | C10 | C11 | H21 | 166.0° | 180.0° |
| H18 | C10 | C11 | H20 | 47.5° | 60.1° |
| H19 | C10 | C11 | H21 | 75.3° | 60.1° |
| H19 | C10 | C11 | H20 | 166.3° | 180.0° |
| H21 | C11 | C12 | H22 | 70.9° | 180.0° |
| H21 | C11 | C12 | H23 | 47.5° | 60.1° |
| H20 | C11 | C12 | H22 | 170.6° | 60.0° |
| H20 | C11 | C12 | H23 | 70.9° | 179.9° |
| H22 | C12 | C13 | H24 | 117.1° | 179.9° |
| H22 | C12 | C13 | H25 | 124.8° | 60.0° |
| H23 | C12 | C13 | H24 | 1.4° | 60.0° |
| H23 | C12 | C13 | H25 | 116.8° | 179.9° |
| H36 | C28 | C27 | H35 | 2.4° | 0.0° |
| H35 | C27 | C26 | H34 | 0.8° | 0.1° |
| H28 | C19 | C20 | H30 | 41.0° | 175.8° |
| H28 | C19 | C20 | H29 | 78.4° | 55.3° |
| H31 | C21 | C20 | H30 | 47.1° | 176.0° |
| H31 | C21 | C20 | H29 | 72.3° | 55.4° |
| H32 | C21 | C20 | H30 | 165.5° | 55.8° |
| H32 | C21 | C20 | H29 | 46.1° | 64.7° |
