Q43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | doub | 1.29Å | 1.30Å | Aromatic |
| N | C1 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.71Å | 1.72Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C55 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C54 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | O | doub | 1.21Å | 1.23Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| O1 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| O2 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | N3 | sing | 1.46Å | 1.46Å | |
| C15 | C50 | sing | 1.53Å | 1.57Å | |
| C53 | C50 | sing | 1.53Å | 1.53Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | |
| C51 | C50 | sing | 1.53Å | 1.52Å | |
| C50 | C52 | sing | 1.53Å | 1.54Å | |
| O3 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C49 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C49 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C48 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C23 | sing | 1.35Å | 1.34Å | |
| O4 | C23 | doub | 1.22Å | 1.23Å | |
| C23 | C24 | sing | 1.48Å | 1.50Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C47 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C46 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.49Å | |
| C28 | C45 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C45 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | C40 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | C41 | sing | 1.32Å | 1.35Å | Aromatic |
| C40 | C39 | sing | 1.40Å | 1.40Å | Aromatic |
| C37 | N7 | sing | 1.40Å | 1.42Å | |
| C37 | C31 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| O6 | C41 | sing | 1.35Å | 1.32Å | |
| N7 | C38 | sing | 1.35Å | 1.36Å | |
| C41 | C42 | doub | 1.39Å | 1.41Å | Aromatic |
| C39 | C38 | sing | 1.48Å | 1.51Å | |
| C39 | C43 | doub | 1.40Å | 1.41Å | Aromatic |
| C31 | N5 | sing | 1.40Å | 1.43Å | |
| C38 | O5 | doub | 1.22Å | 1.23Å | |
| C42 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C44 | sing | 1.51Å | 1.50Å | |
| N5 | C32 | sing | 1.47Å | 1.46Å | |
| N5 | C36 | sing | 1.47Å | 1.46Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| F2 | C44 | sing | 1.40Å | 1.33Å | |
| C36 | C35 | sing | 1.53Å | 1.50Å | |
| C44 | F | sing | 1.40Å | 1.34Å | |
| C44 | F1 | sing | 1.40Å | 1.34Å | |
| C33 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C35 | sing | 1.47Å | 1.46Å | |
| N6 | C34 | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C51 | H4 | sing | 1.09Å | 1.10Å | |
| C51 | H5 | sing | 1.09Å | 1.10Å | |
| C51 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C32 | H9 | sing | 1.09Å | 1.10Å | |
| C32 | H10 | sing | 1.09Å | 1.10Å | |
| C52 | H11 | sing | 1.09Å | 1.10Å | |
| C52 | H12 | sing | 1.09Å | 1.10Å | |
| C52 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C53 | H20 | sing | 1.09Å | 1.10Å | |
| C53 | H21 | sing | 1.09Å | 1.10Å | |
| C53 | H22 | sing | 1.09Å | 1.10Å | |
| C42 | H23 | sing | 1.08Å | 1.08Å | |
| C40 | H24 | sing | 1.08Å | 1.08Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| C45 | H37 | sing | 1.08Å | 1.08Å | |
| C26 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.08Å | 1.08Å | |
| C46 | H40 | sing | 1.08Å | 1.08Å | |
| C47 | H41 | sing | 1.08Å | 1.08Å | |
| N4 | H42 | sing | 0.97Å | 1.00Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.08Å | 1.08Å | |
| C19 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H47 | sing | 1.08Å | 1.08Å | |
| C49 | H48 | sing | 1.08Å | 1.08Å | |
| C17 | H49 | sing | 1.09Å | 1.10Å | |
| C17 | H50 | sing | 1.09Å | 1.10Å | |
| C15 | H51 | sing | 1.09Å | 1.10Å | |
| C10 | H52 | sing | 1.09Å | 1.10Å | |
| C8 | H53 | sing | 1.09Å | 1.10Å | |
| C8 | H54 | sing | 1.09Å | 1.10Å | |
| C6 | H55 | sing | 1.08Å | 1.08Å | |
| C5 | H56 | sing | 1.08Å | 1.08Å | |
| C54 | H57 | sing | 1.08Å | 1.08Å | |
| C55 | 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 | |
| O6 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C1 | 110.6° | 117.3° |
| N | C2 | S | 116.1° | 110.4° |
| N | C2 | H14 | 122.0° | 124.8° |
| N | C1 | C | 118.4° | 122.9° |
| N | C1 | C3 | 114.8° | 114.2° |
| C2 | S | C3 | 88.7° | 90.3° |
| S | C2 | H14 | 122.0° | 124.8° |
| C | C1 | C3 | 126.7° | 122.9° |
| C1 | C | H59 | 109.5° | 109.4° |
| C1 | C | H60 | 109.4° | 109.5° |
| C1 | C | H61 | 109.5° | 109.5° |
| C1 | C3 | S | 109.8° | 107.8° |
| C1 | C3 | C4 | 130.4° | 126.1° |
| S | C3 | C4 | 119.8° | 126.1° |
| C3 | C4 | C55 | 121.0° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C55 | C4 | C5 | 118.5° | 119.7° |
| C4 | C55 | C54 | 120.5° | 119.8° |
| C4 | C55 | H58 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H56 | 119.7° | 120.1° |
| C55 | C54 | C7 | 121.0° | 120.2° |
| C55 | C54 | H57 | 119.5° | 119.9° |
| C54 | C55 | H58 | 119.7° | 120.1° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C5 | C6 | H55 | 119.5° | 119.9° |
| C6 | C5 | H56 | 119.7° | 120.0° |
| C54 | C7 | C6 | 118.3° | 120.3° |
| C54 | C7 | C8 | 121.6° | 119.9° |
| C7 | C54 | H57 | 119.5° | 119.9° |
| C6 | C7 | C8 | 120.1° | 119.8° |
| C7 | C6 | H55 | 119.5° | 119.9° |
| C7 | C8 | N1 | 113.0° | 109.5° |
| C7 | C8 | H53 | 108.6° | 109.5° |
| C7 | C8 | H54 | 108.6° | 109.5° |
| C8 | N1 | C9 | 122.4° | 120.0° |
| C8 | N1 | H1 | 118.8° | 119.9° |
| N1 | C8 | H53 | 108.6° | 109.4° |
| N1 | C8 | H54 | 108.6° | 109.5° |
| N1 | C9 | C10 | 115.5° | 120.0° |
| N1 | C9 | O | 123.4° | 120.0° |
| C9 | N1 | H1 | 118.8° | 120.1° |
| C10 | C11 | C12 | 103.1° | 102.9° |
| C11 | C10 | C9 | 109.1° | 109.9° |
| C11 | C10 | N2 | 103.1° | 107.3° |
| C10 | C11 | H2 | 111.0° | 110.7° |
| C10 | C11 | H3 | 111.1° | 110.7° |
| C11 | C10 | H52 | 109.6° | 109.8° |
| C11 | C12 | O1 | 108.7° | 111.0° |
| C11 | C12 | C13 | 102.4° | 101.6° |
| C12 | C11 | H2 | 111.0° | 110.7° |
| C12 | C11 | H3 | 111.0° | 110.8° |
| C11 | C12 | H8 | 110.6° | 110.9° |
| C10 | C9 | O | 121.1° | 120.0° |
| C9 | C10 | N2 | 114.7° | 109.9° |
| C9 | C10 | H52 | 109.6° | 110.1° |
| C10 | N2 | C13 | 111.8° | 108.7° |
| C10 | N2 | C14 | 115.6° | 125.6° |
| N2 | C10 | H52 | 110.5° | 109.9° |
| O1 | C12 | C13 | 112.3° | 111.0° |
| C12 | O1 | H7 | 109.5° | 114.0° |
| O1 | C12 | H8 | 111.8° | 110.9° |
| C12 | C13 | N2 | 102.3° | 104.9° |
| C13 | C12 | H8 | 110.6° | 111.1° |
| C12 | C13 | H16 | 111.3° | 110.3° |
| C12 | C13 | H17 | 111.2° | 110.4° |
| C13 | N2 | C14 | 132.5° | 125.7° |
| N2 | C13 | H16 | 111.2° | 110.4° |
| N2 | C13 | H17 | 111.3° | 110.3° |
| N2 | C14 | O2 | 120.4° | 120.0° |
| N2 | C14 | C15 | 119.4° | 120.0° |
| O2 | C14 | C15 | 120.2° | 120.0° |
| C14 | C15 | N3 | 107.5° | 109.5° |
| C14 | C15 | C50 | 114.7° | 109.5° |
| C14 | C15 | H51 | 107.7° | 109.4° |
| N3 | C15 | C50 | 110.4° | 109.5° |
| C15 | N3 | C16 | 126.0° | 120.0° |
| C15 | N3 | H15 | 117.0° | 120.0° |
| N3 | C15 | H51 | 108.8° | 109.5° |
| C15 | C50 | C53 | 111.7° | 109.5° |
| C15 | C50 | C51 | 111.7° | 109.5° |
| C15 | C50 | C52 | 109.5° | 109.5° |
| C50 | C15 | H51 | 107.4° | 109.4° |
| C53 | C50 | C51 | 107.6° | 109.5° |
| C53 | C50 | C52 | 108.8° | 109.5° |
| C50 | C53 | H20 | 109.5° | 109.5° |
| C50 | C53 | H21 | 109.5° | 109.4° |
| C50 | C53 | H22 | 109.5° | 109.5° |
| N3 | C16 | O3 | 123.8° | 120.0° |
| N3 | C16 | C17 | 114.9° | 120.0° |
| C16 | N3 | H15 | 117.0° | 120.0° |
| C51 | C50 | C52 | 107.4° | 109.4° |
| C50 | C51 | H4 | 109.5° | 109.5° |
| C50 | C51 | H5 | 109.5° | 109.5° |
| C50 | C51 | H6 | 109.5° | 109.4° |
| C50 | C52 | H11 | 109.5° | 109.5° |
| C50 | C52 | H12 | 109.5° | 109.4° |
| C50 | C52 | H13 | 109.5° | 109.5° |
| O3 | C16 | C17 | 121.4° | 120.0° |
| C16 | C17 | C18 | 109.7° | 109.4° |
| C16 | C17 | H49 | 109.4° | 109.5° |
| C16 | C17 | H50 | 109.4° | 109.5° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | C49 | 120.7° | 120.0° |
| C18 | C17 | H49 | 109.4° | 109.5° |
| C18 | C17 | H50 | 109.4° | 109.5° |
| C19 | C18 | C49 | 117.9° | 120.0° |
| C18 | C19 | C20 | 121.0° | 120.0° |
| C18 | C19 | H46 | 119.5° | 120.0° |
| C18 | C49 | C48 | 121.0° | 120.0° |
| C18 | C49 | H48 | 119.5° | 120.0° |
| C19 | C20 | C21 | 121.0° | 120.0° |
| C19 | C20 | H45 | 119.5° | 120.1° |
| C20 | C19 | H46 | 119.5° | 120.0° |
| C49 | C48 | C21 | 120.8° | 120.0° |
| C49 | C48 | H47 | 119.6° | 120.0° |
| C48 | C49 | H48 | 119.5° | 120.0° |
| C20 | C21 | C48 | 118.1° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C21 | C20 | H45 | 119.5° | 120.0° |
| C48 | C21 | C22 | 121.3° | 120.0° |
| C21 | C48 | H47 | 119.6° | 120.0° |
| C21 | C22 | N4 | 113.6° | 109.4° |
| C21 | C22 | H43 | 108.4° | 109.4° |
| C21 | C22 | H44 | 108.4° | 109.5° |
| C22 | N4 | C23 | 122.6° | 120.0° |
| C22 | N4 | H42 | 118.7° | 120.0° |
| N4 | C22 | H43 | 108.4° | 109.5° |
| N4 | C22 | H44 | 108.4° | 109.5° |
| N4 | C23 | O4 | 121.7° | 120.0° |
| N4 | C23 | C24 | 117.4° | 120.0° |
| C23 | N4 | H42 | 118.7° | 120.0° |
| O4 | C23 | C24 | 120.9° | 120.0° |
| C23 | C24 | C25 | 119.7° | 120.0° |
| C23 | C24 | C47 | 122.2° | 120.0° |
| C25 | C24 | C47 | 118.0° | 120.0° |
| C24 | C25 | C26 | 121.0° | 120.0° |
| C24 | C25 | H39 | 119.5° | 120.1° |
| C24 | C47 | C46 | 120.8° | 120.0° |
| C24 | C47 | H41 | 119.6° | 120.0° |
| C25 | C26 | C27 | 121.3° | 120.0° |
| C25 | C26 | H38 | 119.3° | 120.0° |
| C26 | C25 | H39 | 119.5° | 120.0° |
| C47 | C46 | C27 | 121.6° | 120.0° |
| C47 | C46 | H40 | 119.2° | 120.0° |
| C46 | C47 | H41 | 119.6° | 120.1° |
| C26 | C27 | C46 | 117.2° | 120.0° |
| C26 | C27 | C28 | 121.6° | 120.0° |
| C27 | C26 | H38 | 119.4° | 120.0° |
| C46 | C27 | C28 | 121.2° | 120.0° |
| C27 | C46 | H40 | 119.2° | 120.0° |
| C27 | C28 | C45 | 120.4° | 120.0° |
| C27 | C28 | C29 | 121.5° | 120.1° |
| C45 | C28 | C29 | 117.8° | 120.0° |
| C28 | C45 | C37 | 121.1° | 119.8° |
| C28 | C45 | H37 | 119.4° | 120.1° |
| C28 | C29 | C30 | 121.4° | 120.1° |
| C28 | C29 | H36 | 119.3° | 119.9° |
| C45 | C37 | N7 | 113.1° | 120.0° |
| C45 | C37 | C31 | 120.5° | 119.9° |
| C37 | C45 | H37 | 119.5° | 120.1° |
| C29 | C30 | C31 | 121.1° | 120.1° |
| C29 | C30 | H35 | 119.5° | 119.9° |
| C30 | C29 | H36 | 119.3° | 120.0° |
| C40 | N8 | C41 | 116.8° | 121.8° |
| N8 | C40 | C39 | 124.7° | 120.6° |
| N8 | C40 | H24 | 117.6° | 119.6° |
| N8 | C41 | O6 | 117.6° | 119.5° |
| N8 | C41 | C42 | 123.8° | 120.9° |
| C40 | C39 | C38 | 119.9° | 120.5° |
| C40 | C39 | C43 | 117.2° | 119.0° |
| C39 | C40 | H24 | 117.7° | 119.7° |
| N7 | C37 | C31 | 126.4° | 120.0° |
| C37 | N7 | C38 | 127.1° | 120.0° |
| C37 | N7 | H26 | 116.4° | 120.0° |
| C37 | C31 | C30 | 118.0° | 120.1° |
| C37 | C31 | N5 | 122.5° | 120.0° |
| C30 | C31 | N5 | 119.0° | 120.0° |
| C31 | C30 | H35 | 119.4° | 120.0° |
| O6 | C41 | C42 | 118.5° | 119.5° |
| C41 | O6 | H25 | 109.5° | 114.0° |
| N7 | C38 | C39 | 115.7° | 120.0° |
| N7 | C38 | O5 | 123.4° | 120.0° |
| C38 | N7 | H26 | 116.4° | 120.0° |
| C41 | C42 | C43 | 118.0° | 119.3° |
| C41 | C42 | H23 | 121.0° | 120.4° |
| C38 | C39 | C43 | 122.4° | 120.6° |
| C39 | C38 | O5 | 120.7° | 120.0° |
| C39 | C43 | C42 | 119.5° | 118.4° |
| C39 | C43 | C44 | 122.1° | 120.8° |
| C31 | N5 | C32 | 117.9° | 111.0° |
| C31 | N5 | C36 | 119.9° | 111.0° |
| C42 | C43 | C44 | 118.4° | 120.8° |
| C43 | C42 | H23 | 121.0° | 120.3° |
| C43 | C44 | F2 | 112.6° | 109.5° |
| C43 | C44 | F | 111.9° | 109.4° |
| C43 | C44 | F1 | 112.8° | 109.5° |
| C32 | N5 | C36 | 117.2° | 110.9° |
| N5 | C32 | C33 | 112.5° | 109.4° |
| N5 | C32 | H9 | 108.7° | 109.5° |
| N5 | C32 | H10 | 108.7° | 109.5° |
| N5 | C36 | C35 | 113.9° | 109.4° |
| N5 | C36 | H27 | 108.4° | 109.4° |
| N5 | C36 | H28 | 108.4° | 109.5° |
| C32 | C33 | N6 | 111.1° | 109.4° |
| C33 | C32 | H9 | 108.7° | 109.5° |
| C33 | C32 | H10 | 108.7° | 109.5° |
| C32 | C33 | H18 | 109.1° | 109.5° |
| C32 | C33 | H19 | 109.1° | 109.5° |
| F2 | C44 | F | 104.2° | 109.5° |
| F2 | C44 | F1 | 106.6° | 109.5° |
| C36 | C35 | N6 | 111.2° | 109.4° |
| C35 | C36 | H27 | 108.3° | 109.5° |
| C35 | C36 | H28 | 108.3° | 109.5° |
| C36 | C35 | H29 | 109.0° | 109.5° |
| C36 | C35 | H30 | 109.0° | 109.5° |
| F | C44 | F1 | 108.4° | 109.4° |
| C33 | N6 | C35 | 109.1° | 110.9° |
| C33 | N6 | C34 | 110.4° | 111.0° |
| N6 | C33 | H18 | 109.1° | 109.5° |
| N6 | C33 | H19 | 109.1° | 109.5° |
| C35 | N6 | C34 | 110.3° | 111.0° |
| N6 | C35 | H29 | 109.0° | 109.5° |
| N6 | C35 | H30 | 109.0° | 109.5° |
| N6 | C34 | H32 | 109.5° | 109.5° |
| N6 | C34 | H33 | 109.4° | 109.5° |
| N6 | C34 | H34 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 110.8° |
| H4 | C51 | H5 | 109.5° | 109.5° |
| H4 | C51 | H6 | 109.5° | 109.5° |
| H5 | C51 | H6 | 109.4° | 109.4° |
| H9 | C32 | H10 | 109.5° | 109.5° |
| H11 | C52 | H12 | 109.5° | 109.5° |
| H11 | C52 | H13 | 109.5° | 109.5° |
| H12 | C52 | H13 | 109.4° | 109.4° |
| H16 | C13 | H17 | 109.4° | 110.4° |
| H18 | C33 | H19 | 109.4° | 109.5° |
| H20 | C53 | H21 | 109.4° | 109.5° |
| H20 | C53 | H22 | 109.5° | 109.5° |
| H21 | C53 | H22 | 109.5° | 109.5° |
| H27 | C36 | H28 | 109.4° | 109.5° |
| H29 | C35 | H30 | 109.4° | 109.4° |
| H32 | C34 | H33 | 109.5° | 109.5° |
| H32 | C34 | H34 | 109.4° | 109.4° |
| H33 | C34 | H34 | 109.5° | 109.5° |
| H43 | C22 | H44 | 109.5° | 109.5° |
| H49 | C17 | H50 | 109.5° | 109.5° |
| H53 | C8 | H54 | 109.5° | 109.4° |
| H59 | C | H60 | 109.5° | 109.5° |
| H59 | C | H61 | 109.5° | 109.5° |
| H60 | C | H61 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | S | H14 | 180.0° | 179.7° |
| C2 | N | C1 | C | 176.0° | 179.8° |
| C2 | N | C1 | C3 | 1.0° | 0.5° |
| N | C2 | S | C3 | 0.4° | 0.2° |
| C1 | N | C2 | S | 0.8° | 0.4° |
| N | C1 | C | C3 | 176.5° | 179.7° |
| N | C1 | C3 | S | 0.7° | 0.3° |
| N | C1 | C3 | C4 | 179.4° | 179.7° |
| C1 | N | C2 | H14 | 179.2° | 179.8° |
| N | C1 | C | H59 | 0.0° | 94.9° |
| N | C1 | C | H60 | 120.0° | 25.1° |
| N | C1 | C | H61 | 120.0° | 145.1° |
| C2 | S | C3 | C1 | 0.2° | 0.0° |
| C2 | S | C3 | C4 | 179.9° | 180.0° |
| C | C1 | C3 | S | 175.9° | 180.0° |
| C | C1 | C3 | C4 | 4.0° | 0.0° |
| C1 | C | H59 | H60 | 120.0° | 120.0° |
| C1 | C | H59 | H61 | 120.0° | 120.0° |
| C1 | C | H60 | H61 | 120.0° | 120.0° |
| C1 | C3 | S | C4 | 179.9° | 180.0° |
| C1 | C3 | C4 | C55 | 135.6° | 132.7° |
| C1 | C3 | C4 | C5 | 43.8° | 47.6° |
| C3 | C1 | C | H59 | 176.5° | 84.8° |
| C3 | C1 | C | H60 | 63.5° | 155.2° |
| C3 | C1 | C | H61 | 56.5° | 35.2° |
| S | C3 | C4 | C55 | 44.4° | 47.2° |
| S | C3 | C4 | C5 | 136.3° | 132.5° |
| C3 | S | C2 | H14 | 179.6° | 179.9° |
| C3 | C4 | C55 | C5 | 179.4° | 179.7° |
| C3 | C4 | C55 | C54 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | H56 | 0.4° | 0.0° |
| C3 | C4 | C55 | H58 | 1.0° | 0.0° |
| C4 | C55 | C54 | H58 | 180.0° | 179.9° |
| C55 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C55 | C54 | C7 | 0.8° | 0.1° |
| C55 | C4 | C5 | H56 | 179.8° | 179.7° |
| C4 | C55 | C54 | H57 | 179.2° | 180.0° |
| C5 | C4 | C55 | C54 | 0.4° | 0.4° |
| C4 | C5 | C6 | H56 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H55 | 179.6° | 180.0° |
| C5 | C4 | C55 | H58 | 179.6° | 179.7° |
| C55 | C54 | C7 | H57 | 180.0° | 179.9° |
| C55 | C54 | C7 | C6 | 0.6° | 0.2° |
| C55 | C54 | C7 | C8 | 178.9° | 179.9° |
| C5 | C6 | C7 | C54 | 0.0° | 0.3° |
| C5 | C6 | C7 | H55 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C54 | C7 | C6 | C8 | 179.5° | 179.7° |
| C54 | C7 | C8 | N1 | 23.5° | 90.3° |
| C54 | C7 | C8 | H53 | 97.1° | 149.8° |
| C54 | C7 | C8 | H54 | 144.0° | 29.8° |
| C54 | C7 | C6 | H55 | 180.0° | 179.8° |
| C7 | C54 | C55 | H58 | 179.2° | 180.0° |
| C6 | C7 | C8 | N1 | 156.0° | 90.0° |
| C6 | C7 | C8 | H53 | 83.4° | 30.0° |
| C6 | C7 | C8 | H54 | 35.5° | 150.0° |
| C7 | C6 | C5 | H56 | 179.6° | 180.0° |
| C6 | C7 | C54 | H57 | 179.4° | 179.7° |
| C7 | C8 | N1 | H53 | 120.5° | 120.0° |
| C7 | C8 | N1 | H54 | 120.5° | 120.0° |
| C7 | C8 | N1 | C9 | 86.3° | 180.0° |
| C7 | C8 | N1 | H1 | 93.7° | 0.2° |
| C7 | C8 | H53 | H54 | 118.4° | 120.0° |
| C8 | C7 | C6 | H55 | 0.5° | 0.1° |
| C8 | C7 | C54 | H57 | 1.1° | 0.0° |
| C8 | N1 | C9 | H1 | 180.0° | 179.8° |
| C8 | N1 | C9 | C10 | 166.4° | 179.7° |
| C8 | N1 | C9 | O | 11.8° | 0.2° |
| N1 | C8 | H53 | H54 | 118.4° | 120.0° |
| N1 | C9 | C10 | C11 | 98.8° | 61.5° |
| N1 | C9 | C10 | O | 178.3° | 179.9° |
| N1 | C9 | C10 | N2 | 146.1° | 179.3° |
| N1 | C9 | C10 | H52 | 21.2° | 59.6° |
| C9 | N1 | C8 | H53 | 153.2° | 60.0° |
| C9 | N1 | C8 | H54 | 34.2° | 60.0° |
| C10 | C11 | C12 | H2 | 119.0° | 118.3° |
| C10 | C11 | C12 | H3 | 119.0° | 118.3° |
| C11 | C10 | C9 | N2 | 115.1° | 117.8° |
| C11 | C10 | C9 | H52 | 120.0° | 121.1° |
| C11 | C10 | C9 | O | 79.5° | 118.6° |
| C11 | C10 | N2 | H52 | 117.0° | 119.4° |
| C10 | C11 | C12 | O1 | 77.9° | 82.6° |
| C10 | C11 | C12 | C13 | 41.1° | 35.5° |
| C11 | C10 | N2 | C13 | 5.5° | 1.1° |
| C11 | C10 | N2 | C14 | 177.2° | 178.9° |
| C10 | C11 | H2 | H3 | 123.0° | 123.2° |
| C10 | C11 | C12 | H8 | 158.9° | 153.6° |
| C12 | C11 | C10 | C9 | 151.1° | 141.6° |
| C12 | C11 | C10 | N2 | 28.7° | 22.2° |
| C11 | C12 | O1 | C13 | 112.6° | 112.2° |
| C11 | C12 | O1 | H8 | 122.4° | 123.8° |
| C11 | C12 | C13 | H8 | 117.9° | 118.0° |
| C11 | C12 | C13 | N2 | 37.1° | 37.0° |
| C12 | C11 | H2 | H3 | 122.9° | 123.3° |
| C11 | C12 | O1 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | H16 | 81.8° | 155.9° |
| C11 | C12 | C13 | H17 | 155.9° | 81.8° |
| C12 | C11 | C10 | H52 | 88.9° | 97.2° |
| C9 | C10 | N2 | H52 | 124.4° | 121.2° |
| C9 | C10 | N2 | C13 | 124.0° | 118.3° |
| C9 | C10 | N2 | C14 | 58.7° | 61.7° |
| C10 | C9 | N1 | H1 | 13.6° | 0.1° |
| C9 | C10 | C11 | H2 | 32.1° | 100.0° |
| C9 | C10 | C11 | H3 | 90.0° | 23.2° |
| O | C9 | C10 | N2 | 35.6° | 0.8° |
| O | C9 | N1 | H1 | 168.2° | 180.0° |
| O | C9 | C10 | H52 | 160.5° | 120.3° |
| C10 | N2 | C13 | C12 | 19.8° | 24.1° |
| C10 | N2 | C13 | C14 | 176.7° | 180.0° |
| C10 | N2 | C14 | O2 | 2.1° | 4.2° |
| C10 | N2 | C14 | C15 | 179.0° | 175.8° |
| N2 | C10 | C11 | H2 | 90.2° | 140.5° |
| N2 | C10 | C11 | H3 | 147.7° | 96.2° |
| C10 | N2 | C13 | H16 | 99.0° | 143.0° |
| C10 | N2 | C13 | H17 | 138.7° | 94.7° |
| O1 | C12 | C13 | H8 | 125.7° | 123.9° |
| O1 | C12 | C13 | N2 | 79.3° | 81.0° |
| O1 | C12 | C11 | H2 | 163.1° | 35.7° |
| O1 | C12 | C11 | H3 | 41.0° | 159.1° |
| O1 | C12 | C13 | H16 | 161.8° | 37.8° |
| O1 | C12 | C13 | H17 | 39.5° | 160.1° |
| C12 | C13 | N2 | H16 | 118.9° | 118.8° |
| C12 | C13 | N2 | H17 | 118.8° | 118.9° |
| C12 | C13 | N2 | C14 | 156.9° | 155.8° |
| C13 | C12 | C11 | H2 | 77.9° | 153.8° |
| C13 | C12 | C11 | H3 | 160.1° | 82.8° |
| C13 | C12 | O1 | H7 | 67.3° | 67.9° |
| C12 | C13 | H16 | H17 | 123.3° | 122.3° |
| C13 | N2 | C14 | O2 | 174.6° | 175.9° |
| C13 | N2 | C14 | C15 | 2.4° | 4.2° |
| N2 | C13 | C12 | H8 | 155.0° | 155.0° |
| N2 | C13 | H16 | H17 | 123.4° | 122.3° |
| C13 | N2 | C10 | H52 | 111.6° | 120.4° |
| N2 | C14 | O2 | C15 | 176.9° | 179.9° |
| N2 | C14 | C15 | N3 | 137.6° | 146.0° |
| N2 | C14 | C15 | C50 | 99.2° | 94.0° |
| C14 | N2 | C13 | H16 | 84.2° | 37.0° |
| C14 | N2 | C13 | H17 | 38.1° | 85.3° |
| N2 | C14 | C15 | H51 | 20.4° | 26.0° |
| C14 | N2 | C10 | H52 | 65.8° | 59.5° |
| O2 | C14 | C15 | N3 | 39.4° | 33.9° |
| O2 | C14 | C15 | C50 | 83.9° | 86.1° |
| O2 | C14 | C15 | H51 | 156.5° | 154.0° |
| C14 | C15 | N3 | C50 | 125.9° | 120.0° |
| C14 | C15 | N3 | H51 | 116.5° | 120.0° |
| C14 | C15 | C50 | H51 | 119.7° | 119.9° |
| C14 | C15 | C50 | C53 | 55.5° | 58.7° |
| C14 | C15 | N3 | C16 | 111.6° | 155.0° |
| C14 | C15 | C50 | C51 | 65.0° | 61.3° |
| C14 | C15 | C50 | C52 | 176.2° | 178.8° |
| C14 | C15 | N3 | H15 | 68.4° | 25.0° |
| N3 | C15 | C50 | H51 | 118.6° | 120.0° |
| N3 | C15 | C50 | C53 | 177.2° | 178.8° |
| C15 | N3 | C16 | H15 | 180.0° | 180.0° |
| N3 | C15 | C50 | C51 | 56.7° | 58.8° |
| N3 | C15 | C50 | C52 | 62.1° | 61.2° |
| C15 | N3 | C16 | O3 | 14.3° | 0.0° |
| C15 | N3 | C16 | C17 | 164.8° | 180.0° |
| C15 | C50 | C53 | C51 | 122.9° | 120.0° |
| C15 | C50 | C53 | C52 | 121.1° | 120.1° |
| C50 | C15 | N3 | C16 | 122.6° | 85.0° |
| C15 | C50 | C51 | C52 | 120.1° | 120.0° |
| C15 | C50 | C51 | H4 | 180.0° | 180.0° |
| C15 | C50 | C51 | H5 | 60.0° | 59.9° |
| C15 | C50 | C51 | H6 | 60.0° | 60.0° |
| C15 | C50 | C52 | H11 | 180.0° | 180.0° |
| C15 | C50 | C52 | H12 | 60.0° | 60.0° |
| C15 | C50 | C52 | H13 | 60.0° | 59.9° |
| C50 | C15 | N3 | H15 | 57.4° | 95.0° |
| C15 | C50 | C53 | H20 | 180.0° | 55.7° |
| C15 | C50 | C53 | H21 | 60.0° | 64.3° |
| C15 | C50 | C53 | H22 | 60.0° | 175.7° |
| C53 | C50 | C51 | C52 | 117.0° | 120.0° |
| C53 | C50 | C51 | H4 | 57.1° | 59.9° |
| C53 | C50 | C51 | H5 | 177.2° | 180.0° |
| C53 | C50 | C51 | H6 | 62.9° | 60.0° |
| C53 | C50 | C52 | H11 | 57.7° | 59.9° |
| C53 | C50 | C52 | H12 | 62.4° | 60.0° |
| C53 | C50 | C52 | H13 | 177.7° | 180.0° |
| C50 | C53 | H20 | H21 | 120.0° | 119.9° |
| C50 | C53 | H20 | H22 | 120.0° | 120.0° |
| C50 | C53 | H21 | H22 | 120.0° | 120.0° |
| C53 | C50 | C15 | H51 | 64.2° | 61.2° |
| N3 | C16 | O3 | C17 | 179.0° | 180.0° |
| N3 | C16 | C17 | C18 | 85.0° | 180.0° |
| N3 | C16 | C17 | H49 | 154.9° | 60.0° |
| N3 | C16 | C17 | H50 | 35.0° | 60.0° |
| C16 | N3 | C15 | H51 | 4.9° | 35.0° |
| C50 | C51 | H4 | H5 | 120.0° | 120.0° |
| C50 | C51 | H4 | H6 | 120.0° | 120.0° |
| C50 | C51 | H5 | H6 | 120.0° | 119.9° |
| C51 | C50 | C52 | H11 | 58.5° | 60.0° |
| C51 | C50 | C52 | H12 | 178.5° | 180.0° |
| C51 | C50 | C52 | H13 | 61.5° | 60.1° |
| C51 | C50 | C53 | H20 | 57.1° | 64.3° |
| C51 | C50 | C53 | H21 | 62.9° | 175.7° |
| C51 | C50 | C53 | H22 | 177.1° | 55.7° |
| C51 | C50 | C15 | H51 | 175.3° | 178.8° |
| C52 | C50 | C51 | H4 | 59.9° | 60.0° |
| C52 | C50 | C51 | H5 | 60.1° | 60.0° |
| C52 | C50 | C51 | H6 | 179.9° | 180.0° |
| C50 | C52 | H11 | H12 | 120.0° | 119.9° |
| C50 | C52 | H11 | H13 | 120.0° | 120.1° |
| C50 | C52 | H12 | H13 | 120.0° | 120.0° |
| C52 | C50 | C53 | H20 | 59.0° | 175.8° |
| C52 | C50 | C53 | H21 | 178.9° | 55.8° |
| C52 | C50 | C53 | H22 | 61.1° | 64.2° |
| C52 | C50 | C15 | H51 | 56.4° | 58.9° |
| O3 | C16 | C17 | C18 | 94.1° | 0.0° |
| O3 | C16 | N3 | H15 | 165.7° | 180.0° |
| O3 | C16 | C17 | H49 | 26.0° | 120.0° |
| O3 | C16 | C17 | H50 | 145.9° | 120.0° |
| C16 | C17 | C18 | H49 | 120.0° | 120.0° |
| C16 | C17 | C18 | H50 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 99.4° | 90.0° |
| C16 | C17 | C18 | C49 | 69.1° | 89.8° |
| C17 | C16 | N3 | H15 | 15.2° | 0.0° |
| C16 | C17 | H49 | H50 | 119.9° | 120.0° |
| C17 | C18 | C19 | C49 | 168.8° | 179.8° |
| C17 | C18 | C19 | C20 | 164.0° | 180.0° |
| C17 | C18 | C49 | C48 | 166.4° | 180.0° |
| C17 | C18 | C19 | H46 | 16.0° | 0.0° |
| C17 | C18 | C49 | H48 | 13.6° | 0.1° |
| C18 | C17 | H49 | H50 | 119.9° | 120.0° |
| C18 | C19 | C20 | H46 | 180.0° | 180.0° |
| C19 | C18 | C49 | C48 | 2.3° | 0.2° |
| C18 | C19 | C20 | C21 | 4.1° | 0.0° |
| C18 | C19 | C20 | H45 | 175.9° | 180.0° |
| C19 | C18 | C49 | H48 | 177.7° | 179.7° |
| C19 | C18 | C17 | H49 | 140.6° | 150.0° |
| C19 | C18 | C17 | H50 | 20.6° | 30.0° |
| C49 | C18 | C19 | C20 | 4.8° | 0.3° |
| C18 | C49 | C48 | H48 | 180.0° | 179.9° |
| C18 | C49 | C48 | C21 | 0.9° | 0.1° |
| C49 | C18 | C19 | H46 | 175.2° | 179.7° |
| C18 | C49 | C48 | H47 | 179.1° | 179.9° |
| C49 | C18 | C17 | H49 | 51.0° | 30.3° |
| C49 | C18 | C17 | H50 | 170.9° | 150.3° |
| C19 | C20 | C21 | H45 | 180.0° | 180.0° |
| C19 | C20 | C21 | C48 | 0.8° | 0.3° |
| C19 | C20 | C21 | C22 | 175.9° | 180.0° |
| C49 | C48 | C21 | C20 | 1.7° | 0.4° |
| C49 | C48 | C21 | H47 | 180.0° | 179.8° |
| C49 | C48 | C21 | C22 | 178.4° | 179.9° |
| C20 | C21 | C48 | C22 | 176.7° | 179.7° |
| C20 | C21 | C22 | N4 | 33.5° | 90.0° |
| C20 | C21 | C22 | H43 | 87.1° | 30.0° |
| C20 | C21 | C22 | H44 | 154.1° | 150.0° |
| C21 | C20 | C19 | H46 | 175.9° | 180.0° |
| C20 | C21 | C48 | H47 | 178.3° | 179.8° |
| C48 | C21 | C22 | N4 | 143.1° | 90.3° |
| C48 | C21 | C22 | H43 | 96.3° | 149.7° |
| C48 | C21 | C22 | H44 | 22.5° | 29.6° |
| C48 | C21 | C20 | H45 | 179.3° | 179.7° |
| C21 | C48 | C49 | H48 | 179.1° | 179.9° |
| C21 | C22 | N4 | H43 | 120.6° | 119.9° |
| C21 | C22 | N4 | H44 | 120.6° | 120.0° |
| C21 | C22 | N4 | C23 | 68.9° | 180.0° |
| C21 | C22 | N4 | H42 | 111.1° | 0.1° |
| C21 | C22 | H43 | H44 | 118.1° | 120.0° |
| C22 | C21 | C20 | H45 | 4.0° | 0.0° |
| C22 | C21 | C48 | H47 | 1.6° | 0.1° |
| C22 | N4 | C23 | H42 | 180.0° | 179.9° |
| C22 | N4 | C23 | O4 | 16.0° | 0.0° |
| C22 | N4 | C23 | C24 | 164.3° | 180.0° |
| N4 | C22 | H43 | H44 | 118.1° | 120.0° |
| N4 | C23 | O4 | C24 | 179.7° | 180.0° |
| N4 | C23 | C24 | C25 | 162.3° | 180.0° |
| N4 | C23 | C24 | C47 | 21.3° | 0.2° |
| C23 | N4 | C22 | H43 | 170.5° | 60.1° |
| C23 | N4 | C22 | H44 | 51.7° | 60.0° |
| O4 | C23 | C24 | C25 | 17.4° | 0.0° |
| O4 | C23 | C24 | C47 | 159.0° | 179.7° |
| O4 | C23 | N4 | H42 | 163.9° | 179.9° |
| C23 | C24 | C25 | C47 | 176.5° | 179.7° |
| C23 | C24 | C25 | C26 | 174.9° | 180.0° |
| C23 | C24 | C47 | C46 | 175.2° | 180.0° |
| C23 | C24 | C25 | H39 | 5.0° | 0.1° |
| C23 | C24 | C47 | H41 | 4.9° | 0.0° |
| C24 | C23 | N4 | H42 | 15.7° | 0.1° |
| C24 | C25 | C26 | H39 | 180.0° | 179.9° |
| C25 | C24 | C47 | C46 | 1.2° | 0.3° |
| C24 | C25 | C26 | C27 | 0.5° | 0.1° |
| C24 | C25 | C26 | H38 | 179.5° | 180.0° |
| C25 | C24 | C47 | H41 | 178.7° | 179.7° |
| C47 | C24 | C25 | C26 | 1.5° | 0.3° |
| C24 | C47 | C46 | H41 | 180.0° | 180.0° |
| C24 | C47 | C46 | C27 | 0.1° | 0.0° |
| C47 | C24 | C25 | H39 | 178.5° | 179.8° |
| C24 | C47 | C46 | H40 | 179.9° | 180.0° |
| C25 | C26 | C27 | H38 | 180.0° | 180.0° |
| C25 | C26 | C27 | C46 | 0.8° | 0.2° |
| C25 | C26 | C27 | C28 | 177.5° | 180.0° |
| C47 | C46 | C27 | C26 | 1.1° | 0.2° |
| C47 | C46 | C27 | H40 | 180.0° | 180.0° |
| C47 | C46 | C27 | C28 | 177.1° | 180.0° |
| C26 | C27 | C46 | C28 | 178.3° | 179.8° |
| C26 | C27 | C28 | C45 | 170.8° | 180.0° |
| C26 | C27 | C28 | C29 | 15.3° | 0.3° |
| C27 | C26 | C25 | H39 | 179.5° | 180.0° |
| C26 | C27 | C46 | H40 | 178.9° | 179.8° |
| C46 | C27 | C28 | C45 | 11.0° | 0.2° |
| C46 | C27 | C28 | C29 | 162.9° | 179.5° |
| C46 | C27 | C26 | H38 | 179.2° | 179.8° |
| C27 | C46 | C47 | H41 | 179.9° | 180.0° |
| C27 | C28 | C45 | C29 | 174.2° | 179.7° |
| C27 | C28 | C45 | C37 | 171.7° | 180.0° |
| C27 | C28 | C29 | C30 | 171.1° | 180.0° |
| C27 | C28 | C29 | H36 | 8.9° | 0.0° |
| C27 | C28 | C45 | H37 | 8.3° | 0.0° |
| C28 | C27 | C26 | H38 | 2.5° | 0.0° |
| C28 | C27 | C46 | H40 | 2.8° | 0.0° |
| C28 | C45 | C37 | H37 | 180.0° | 180.0° |
| C45 | C28 | C29 | C30 | 3.0° | 0.3° |
| C28 | C45 | C37 | N7 | 177.5° | 179.9° |
| C28 | C45 | C37 | C31 | 0.6° | 0.0° |
| C45 | C28 | C29 | H36 | 177.0° | 179.7° |
| C29 | C28 | C45 | C37 | 2.5° | 0.3° |
| C28 | C29 | C30 | H36 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.5° | 0.0° |
| C28 | C29 | C30 | H35 | 179.5° | 180.0° |
| C29 | C28 | C45 | H37 | 177.5° | 179.7° |
| C45 | C37 | N7 | C31 | 177.9° | 179.9° |
| C45 | C37 | C31 | C30 | 3.1° | 0.3° |
| C45 | C37 | N7 | C38 | 62.5° | 28.4° |
| C45 | C37 | C31 | N5 | 168.6° | 180.0° |
| C45 | C37 | N7 | H26 | 117.5° | 151.5° |
| C29 | C30 | C31 | C37 | 2.6° | 0.3° |
| C29 | C30 | C31 | H35 | 180.0° | 180.0° |
| C29 | C30 | C31 | N5 | 169.4° | 180.0° |
| N8 | C40 | C39 | H24 | 180.0° | 179.8° |
| C40 | N8 | C41 | O6 | 174.0° | 180.0° |
| C40 | N8 | C41 | C42 | 1.3° | 0.0° |
| N8 | C40 | C39 | C38 | 173.6° | 180.0° |
| N8 | C40 | C39 | C43 | 1.5° | 0.5° |
| C41 | N8 | C40 | C39 | 0.7° | 0.3° |
| N8 | C41 | O6 | C42 | 175.5° | 180.0° |
| N8 | C41 | C42 | C43 | 2.3° | 0.1° |
| N8 | C41 | C42 | H23 | 177.7° | 180.0° |
| C41 | N8 | C40 | H24 | 179.3° | 180.0° |
| N8 | C41 | O6 | H25 | 0.0° | 90.0° |
| C40 | C39 | C38 | N7 | 43.9° | 0.0° |
| C40 | C39 | C38 | C43 | 171.7° | 179.5° |
| C40 | C39 | C38 | O5 | 130.5° | 180.0° |
| C40 | C39 | C43 | C42 | 0.4° | 0.4° |
| C40 | C39 | C43 | C44 | 178.6° | 179.7° |
| N7 | C37 | C31 | C30 | 174.7° | 179.8° |
| C37 | N7 | C38 | H26 | 180.0° | 179.9° |
| C37 | N7 | C38 | C39 | 160.7° | 176.1° |
| N7 | C37 | C31 | N5 | 13.6° | 0.1° |
| C37 | N7 | C38 | O5 | 13.5° | 3.9° |
| N7 | C37 | C45 | H37 | 2.5° | 0.1° |
| C37 | C31 | C30 | N5 | 172.0° | 179.7° |
| C31 | C37 | N7 | C38 | 119.6° | 151.5° |
| C37 | C31 | N5 | C32 | 125.8° | 120.0° |
| C37 | C31 | N5 | C36 | 28.7° | 116.3° |
| C31 | C37 | N7 | H26 | 60.4° | 28.6° |
| C37 | C31 | C30 | H35 | 177.4° | 179.7° |
| C31 | C37 | C45 | H37 | 179.4° | 180.0° |
| C30 | C31 | N5 | C32 | 62.6° | 59.7° |
| C30 | C31 | N5 | C36 | 142.9° | 64.1° |
| C31 | C30 | C29 | H36 | 179.5° | 180.0° |
| O6 | C41 | C42 | C43 | 173.0° | 179.9° |
| O6 | C41 | C42 | H23 | 7.0° | 0.0° |
| N7 | C38 | C39 | O5 | 174.4° | 180.0° |
| N7 | C38 | C39 | C43 | 127.8° | 179.5° |
| C41 | C42 | C43 | C39 | 1.3° | 0.2° |
| C41 | C42 | C43 | H23 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 179.7° | 180.0° |
| C42 | C41 | O6 | H25 | 175.5° | 90.0° |
| C38 | C39 | C43 | C42 | 172.3° | 180.0° |
| C38 | C39 | C43 | C44 | 6.6° | 0.2° |
| C38 | C39 | C40 | H24 | 6.4° | 0.2° |
| C39 | C38 | N7 | H26 | 19.3° | 4.0° |
| C43 | C39 | C38 | O5 | 57.8° | 0.5° |
| C39 | C43 | C42 | C44 | 179.0° | 179.8° |
| C39 | C43 | C44 | F2 | 65.6° | 179.8° |
| C39 | C43 | C44 | F | 51.3° | 59.8° |
| C39 | C43 | C44 | F1 | 173.8° | 60.2° |
| C39 | C43 | C42 | H23 | 178.7° | 179.8° |
| C43 | C39 | C40 | H24 | 178.5° | 179.8° |
| C31 | N5 | C32 | C36 | 155.2° | 123.9° |
| C31 | N5 | C32 | C33 | 166.3° | 176.8° |
| C31 | N5 | C36 | C35 | 168.2° | 176.8° |
| C31 | N5 | C32 | H9 | 45.9° | 63.2° |
| C31 | N5 | C32 | H10 | 73.3° | 56.9° |
| C31 | N5 | C36 | H27 | 71.1° | 63.2° |
| C31 | N5 | C36 | H28 | 47.6° | 56.8° |
| N5 | C31 | C30 | H35 | 10.6° | 0.1° |
| O5 | C38 | N7 | H26 | 166.5° | 176.0° |
| C42 | C43 | C44 | F2 | 115.5° | 0.1° |
| C42 | C43 | C44 | F | 127.6° | 120.1° |
| C42 | C43 | C44 | F1 | 5.1° | 120.0° |
| C43 | C44 | F2 | F | 121.4° | 120.0° |
| C43 | C44 | F2 | F1 | 124.1° | 120.1° |
| C43 | C44 | F | F1 | 125.0° | 120.0° |
| C44 | C43 | C42 | H23 | 0.3° | 0.1° |
| N5 | C32 | C33 | H9 | 120.4° | 120.0° |
| N5 | C32 | C33 | H10 | 120.4° | 120.0° |
| C32 | N5 | C36 | C35 | 37.1° | 59.3° |
| N5 | C32 | C33 | N6 | 51.2° | 58.4° |
| N5 | C32 | H9 | H10 | 118.6° | 120.1° |
| N5 | C32 | C33 | H18 | 69.0° | 61.6° |
| N5 | C32 | C33 | H19 | 171.5° | 178.4° |
| C32 | N5 | C36 | H27 | 83.6° | 60.7° |
| C32 | N5 | C36 | H28 | 157.7° | 179.3° |
| C36 | N5 | C32 | C33 | 38.5° | 59.3° |
| N5 | C36 | C35 | H27 | 120.7° | 119.9° |
| N5 | C36 | C35 | H28 | 120.7° | 120.0° |
| N5 | C36 | C35 | N6 | 47.7° | 58.4° |
| C36 | N5 | C32 | H9 | 158.9° | 60.7° |
| C36 | N5 | C32 | H10 | 81.9° | 179.3° |
| N5 | C36 | H27 | H28 | 118.0° | 120.0° |
| N5 | C36 | C35 | H29 | 168.0° | 178.4° |
| N5 | C36 | C35 | H30 | 72.6° | 61.6° |
| C32 | C33 | N6 | H18 | 120.3° | 120.0° |
| C32 | C33 | N6 | H19 | 120.3° | 120.0° |
| C32 | C33 | N6 | C35 | 63.2° | 59.3° |
| C32 | C33 | N6 | C34 | 175.5° | 176.8° |
| C33 | C32 | H9 | H10 | 118.6° | 120.0° |
| C32 | C33 | H18 | H19 | 119.3° | 120.1° |
| F2 | C44 | F | F1 | 113.2° | 120.0° |
| C36 | C35 | N6 | C33 | 61.1° | 59.3° |
| C36 | C35 | N6 | H29 | 120.3° | 120.0° |
| C36 | C35 | N6 | H30 | 120.3° | 120.0° |
| C36 | C35 | N6 | C34 | 177.5° | 176.8° |
| C35 | C36 | H27 | H28 | 117.9° | 120.1° |
| C36 | C35 | H29 | H30 | 119.2° | 120.1° |
| C33 | N6 | C35 | C34 | 121.4° | 123.9° |
| N6 | C33 | C32 | H9 | 171.7° | 61.6° |
| N6 | C33 | C32 | H10 | 69.2° | 178.4° |
| N6 | C33 | H18 | H19 | 119.3° | 120.1° |
| C33 | N6 | C35 | H29 | 178.7° | 179.3° |
| C33 | N6 | C35 | H30 | 59.2° | 60.7° |
| C33 | N6 | C34 | H32 | 180.0° | 59.9° |
| C33 | N6 | C34 | H33 | 60.0° | 180.0° |
| C33 | N6 | C34 | H34 | 60.0° | 60.0° |
| C35 | N6 | C33 | H18 | 57.1° | 60.7° |
| C35 | N6 | C33 | H19 | 176.6° | 179.3° |
| N6 | C35 | C36 | H27 | 72.9° | 61.5° |
| N6 | C35 | C36 | H28 | 168.4° | 178.4° |
| N6 | C35 | H29 | H30 | 119.2° | 120.0° |
| C35 | N6 | C34 | H32 | 59.4° | 176.2° |
| C35 | N6 | C34 | H33 | 60.7° | 56.2° |
| C35 | N6 | C34 | H34 | 179.3° | 63.8° |
| C34 | N6 | C33 | H18 | 64.3° | 63.2° |
| C34 | N6 | C33 | H19 | 55.2° | 56.8° |
| C34 | N6 | C35 | H29 | 57.2° | 56.8° |
| C34 | N6 | C35 | H30 | 62.2° | 63.2° |
| N6 | C34 | H32 | H33 | 120.0° | 120.1° |
| N6 | C34 | H32 | H34 | 120.0° | 120.0° |
| N6 | C34 | H33 | H34 | 120.0° | 120.0° |
| H1 | N1 | C8 | H53 | 26.8° | 120.3° |
| H1 | N1 | C8 | H54 | 145.8° | 119.8° |
| H2 | C11 | C12 | H8 | 40.0° | 88.1° |
| H2 | C11 | C10 | H52 | 152.1° | 21.2° |
| H3 | C11 | C12 | H8 | 82.1° | 35.3° |
| H3 | C11 | C10 | H52 | 30.0° | 144.4° |
| H4 | C51 | H5 | H6 | 120.0° | 120.0° |
| H7 | O1 | C12 | H8 | 57.6° | 56.1° |
| H8 | C12 | C13 | H16 | 36.1° | 86.1° |
| H8 | C12 | C13 | H17 | 86.2° | 36.2° |
| H9 | C32 | C33 | H18 | 51.4° | 178.5° |
| H9 | C32 | C33 | H19 | 68.1° | 58.4° |
| H10 | C32 | C33 | H18 | 170.5° | 58.4° |
| H10 | C32 | C33 | H19 | 51.0° | 61.6° |
| H11 | C52 | H12 | H13 | 120.0° | 120.0° |
| H15 | N3 | C15 | H51 | 175.1° | 145.0° |
| H20 | C53 | H21 | H22 | 120.0° | 120.0° |
| H27 | C36 | C35 | H29 | 47.3° | 58.4° |
| H27 | C36 | C35 | H30 | 166.8° | 178.5° |
| H28 | C36 | C35 | H29 | 71.3° | 61.7° |
| H28 | C36 | C35 | H30 | 48.1° | 58.4° |
| H32 | C34 | H33 | H34 | 120.0° | 120.0° |
| H35 | C30 | C29 | H36 | 0.5° | 0.0° |
| H38 | C26 | C25 | H39 | 0.5° | 0.1° |
| H40 | C46 | C47 | H41 | 0.1° | 0.0° |
| H42 | N4 | C22 | H43 | 9.5° | 120.0° |
| H42 | N4 | C22 | H44 | 128.3° | 119.9° |
| H45 | C20 | C19 | H46 | 4.1° | 0.0° |
| H47 | C48 | C49 | H48 | 0.9° | 0.2° |
| H55 | C6 | C5 | H56 | 0.4° | 0.0° |
| H57 | C54 | C55 | H58 | 0.8° | 0.1° |
| H59 | C | H60 | H61 | 120.0° | 120.1° |
