2IF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR2 | C28 | sing | 1.89Å | 1.88Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| O24 | C21 | sing | 1.36Å | 1.38Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| C26 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | BR1 | sing | 1.89Å | 1.88Å | |
| C23 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O77 | N76 | sing | 1.42Å | 1.39Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.61Å | |
| O65 | S17 | doub | 1.42Å | 1.44Å | |
| N76 | C75 | sing | 1.35Å | 1.32Å | |
| S17 | O66 | doub | 1.42Å | 1.44Å | |
| S17 | N16 | sing | 1.66Å | 1.61Å | |
| C75 | O78 | doub | 1.21Å | 1.23Å | |
| C75 | C15 | sing | 1.51Å | 1.50Å | |
| N16 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| O68 | C7 | doub | 1.22Å | 1.22Å | |
| C132 | C131 | sing | 1.53Å | 1.53Å | |
| C132 | N13 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | N8 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C14 | C131 | sing | 1.53Å | 1.53Å | |
| N13 | C12 | sing | 1.35Å | 1.33Å | |
| C7 | N8 | sing | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O70 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C34 | sing | 1.48Å | 1.49Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| N40 | C39 | sing | 1.35Å | 1.33Å | |
| N40 | C41 | sing | 1.46Å | 1.46Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | C41 | sing | 1.53Å | 1.52Å | |
| C39 | O69 | doub | 1.21Å | 1.23Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| N35 | C34 | sing | 1.35Å | 1.34Å | |
| N35 | C36 | sing | 1.46Å | 1.45Å | |
| C34 | O67 | doub | 1.22Å | 1.22Å | |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| C44 | N45 | sing | 1.47Å | 1.45Å | |
| C44 | C71 | sing | 1.51Å | 1.50Å | |
| N45 | S46 | sing | 1.65Å | 1.60Å | |
| O74 | C71 | doub | 1.21Å | 1.22Å | |
| C71 | N72 | sing | 1.35Å | 1.32Å | |
| O63 | S46 | doub | 1.42Å | 1.44Å | |
| S46 | O64 | doub | 1.42Å | 1.44Å | |
| S46 | C47 | sing | 1.76Å | 1.61Å | |
| C52 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| N72 | O73 | sing | 1.42Å | 1.39Å | |
| C47 | C48 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| BR3 | C57 | sing | 1.89Å | 1.88Å | |
| C56 | C57 | doub | 1.38Å | 1.39Å | Aromatic |
| C56 | C55 | sing | 1.38Å | 1.39Å | Aromatic |
| C54 | C55 | sing | 1.51Å | 1.52Å | |
| C54 | O53 | sing | 1.43Å | 1.43Å | |
| C48 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C50 | O53 | sing | 1.36Å | 1.38Å | |
| C50 | C49 | sing | 1.39Å | 1.40Å | Aromatic |
| C57 | C58 | sing | 1.38Å | 1.38Å | Aromatic |
| C55 | C60 | doub | 1.38Å | 1.39Å | Aromatic |
| C58 | C59 | doub | 1.38Å | 1.38Å | Aromatic |
| C60 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C59 | BR4 | sing | 1.89Å | 1.88Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | H21 | sing | 0.97Å | 1.00Å | |
| N76 | H22 | sing | 0.97Å | 1.00Å | |
| O77 | H23 | sing | 0.97Å | 0.95Å | |
| C131 | H24 | sing | 1.09Å | 1.10Å | |
| C131 | H25 | sing | 1.09Å | 1.10Å | |
| C132 | H26 | sing | 1.09Å | 1.10Å | |
| C132 | H27 | sing | 1.09Å | 1.10Å | |
| N13 | H28 | sing | 0.97Å | 1.00Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| N8 | H31 | sing | 0.97Å | 1.00Å | |
| N35 | H32 | sing | 0.97Å | 1.00Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| N40 | H39 | sing | 0.97Å | 1.00Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H44 | sing | 1.09Å | 1.10Å | |
| C43 | H45 | sing | 1.09Å | 1.10Å | |
| C44 | H46 | sing | 1.09Å | 1.10Å | |
| N72 | H47 | sing | 0.97Å | 1.00Å | |
| O73 | H48 | sing | 0.97Å | 0.95Å | |
| N45 | H49 | sing | 0.97Å | 1.00Å | |
| C52 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C48 | H52 | sing | 1.08Å | 1.08Å | |
| C49 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H55 | sing | 1.09Å | 1.10Å | |
| C56 | H56 | sing | 1.08Å | 1.08Å | |
| C60 | H57 | sing | 1.08Å | 1.08Å | |
| C58 | H58 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR2 | C28 | C27 | 120.1° | 120.0° |
| BR2 | C28 | C29 | 118.8° | 120.0° |
| C27 | C28 | C29 | 121.1° | 120.0° |
| C28 | C27 | C26 | 119.8° | 120.0° |
| C28 | C27 | H13 | 120.1° | 120.0° |
| C28 | C29 | C30 | 118.9° | 120.0° |
| C28 | C29 | H12 | 120.5° | 120.0° |
| C27 | C26 | C25 | 123.0° | 120.0° |
| C27 | C26 | C31 | 119.0° | 120.1° |
| C26 | C27 | H13 | 120.1° | 120.0° |
| C29 | C30 | C31 | 120.2° | 120.0° |
| C29 | C30 | BR1 | 120.2° | 120.0° |
| C30 | C29 | H12 | 120.6° | 120.0° |
| C23 | C22 | C21 | 120.4° | 120.0° |
| C22 | C23 | C18 | 119.8° | 120.0° |
| C23 | C22 | H19 | 119.8° | 120.0° |
| C22 | C23 | H20 | 120.1° | 120.0° |
| C22 | C21 | O24 | 121.1° | 120.1° |
| C22 | C21 | C20 | 119.7° | 119.8° |
| C21 | C22 | H19 | 119.8° | 120.0° |
| C21 | O24 | C25 | 118.1° | 117.0° |
| O24 | C21 | C20 | 119.2° | 120.1° |
| O24 | C25 | C26 | 115.0° | 109.5° |
| O24 | C25 | H15 | 108.1° | 109.5° |
| O24 | C25 | H16 | 108.1° | 109.4° |
| C25 | C26 | C31 | 118.0° | 120.0° |
| C26 | C25 | H15 | 108.1° | 109.5° |
| C26 | C25 | H16 | 108.1° | 109.5° |
| C26 | C31 | C30 | 121.0° | 120.0° |
| C26 | C31 | H14 | 119.5° | 120.0° |
| C31 | C30 | BR1 | 119.6° | 120.0° |
| C30 | C31 | H14 | 119.5° | 120.0° |
| C23 | C18 | C19 | 119.1° | 120.1° |
| C23 | C18 | S17 | 122.3° | 119.9° |
| C18 | C23 | H20 | 120.1° | 120.0° |
| C21 | C20 | C19 | 119.7° | 120.0° |
| C21 | C20 | H17 | 120.2° | 120.0° |
| O77 | N76 | C75 | 116.5° | 120.0° |
| O77 | N76 | H22 | 121.8° | 120.0° |
| N76 | O77 | H23 | 109.5° | 113.9° |
| C20 | C19 | C18 | 121.4° | 120.1° |
| C19 | C20 | H17 | 120.2° | 120.0° |
| C20 | C19 | H18 | 119.3° | 120.0° |
| C19 | C18 | S17 | 118.6° | 119.9° |
| C18 | C19 | H18 | 119.3° | 120.0° |
| C18 | S17 | O65 | 110.7° | 106.4° |
| C18 | S17 | O66 | 109.4° | 106.4° |
| C18 | S17 | N16 | 109.5° | 107.2° |
| O65 | S17 | O66 | 108.0° | 123.2° |
| O65 | S17 | N16 | 110.7° | 106.4° |
| N76 | C75 | O78 | 122.0° | 120.0° |
| N76 | C75 | C15 | 115.7° | 120.0° |
| C75 | N76 | H22 | 121.8° | 120.0° |
| O66 | S17 | N16 | 108.5° | 106.4° |
| S17 | N16 | C15 | 119.8° | 120.0° |
| S17 | N16 | H21 | 106.8° | 120.0° |
| O78 | C75 | C15 | 122.3° | 120.0° |
| C75 | C15 | N16 | 109.0° | 109.5° |
| C75 | C15 | C14 | 110.1° | 109.5° |
| C75 | C15 | H11 | 109.2° | 109.5° |
| N16 | C15 | C14 | 109.7° | 109.5° |
| N16 | C15 | H11 | 109.9° | 109.4° |
| C15 | N16 | H21 | 106.8° | 120.0° |
| C15 | C14 | C131 | 115.6° | 109.5° |
| C15 | C14 | H9 | 107.9° | 109.5° |
| C15 | C14 | H10 | 107.9° | 109.5° |
| C14 | C15 | H11 | 108.9° | 109.4° |
| O68 | C7 | N8 | 124.3° | 120.0° |
| O68 | C7 | C6 | 121.4° | 120.0° |
| C131 | C132 | N13 | 114.3° | 109.5° |
| C132 | C131 | C14 | 113.7° | 109.5° |
| C132 | C131 | H24 | 108.4° | 109.4° |
| C132 | C131 | H25 | 108.4° | 109.4° |
| C131 | C132 | H26 | 108.3° | 109.5° |
| C131 | C132 | H27 | 108.3° | 109.5° |
| C132 | N13 | C12 | 121.5° | 120.0° |
| N13 | C132 | H26 | 108.3° | 109.5° |
| N13 | C132 | H27 | 108.3° | 109.4° |
| C132 | N13 | H28 | 119.3° | 120.0° |
| C10 | C9 | N8 | 112.9° | 109.5° |
| C9 | C10 | C11 | 112.1° | 109.5° |
| C9 | C10 | H5 | 108.8° | 109.4° |
| C9 | C10 | H6 | 108.8° | 109.5° |
| C10 | C9 | H29 | 108.6° | 109.4° |
| C10 | C9 | H30 | 108.6° | 109.4° |
| C9 | N8 | C7 | 123.1° | 120.0° |
| N8 | C9 | H29 | 108.6° | 109.5° |
| N8 | C9 | H30 | 108.6° | 109.5° |
| C9 | N8 | H31 | 118.5° | 120.0° |
| C10 | C11 | C12 | 110.8° | 109.5° |
| C11 | C10 | H5 | 108.8° | 109.5° |
| C11 | C10 | H6 | 108.8° | 109.5° |
| C10 | C11 | H7 | 109.2° | 109.4° |
| C10 | C11 | H8 | 109.1° | 109.4° |
| C131 | C14 | H9 | 107.9° | 109.4° |
| C131 | C14 | H10 | 107.9° | 109.4° |
| C14 | C131 | H24 | 108.4° | 109.5° |
| C14 | C131 | H25 | 108.4° | 109.5° |
| N13 | C12 | C11 | 117.0° | 120.0° |
| N13 | C12 | O70 | 122.9° | 120.0° |
| C12 | N13 | H28 | 119.3° | 120.0° |
| N8 | C7 | C6 | 114.3° | 120.0° |
| C7 | N8 | H31 | 118.5° | 120.0° |
| C7 | C6 | C5 | 126.4° | 120.1° |
| C7 | C6 | C1 | 112.9° | 120.0° |
| C11 | C12 | O70 | 120.1° | 120.0° |
| C12 | C11 | H7 | 109.1° | 109.5° |
| C12 | C11 | H8 | 109.1° | 109.5° |
| C5 | C6 | C1 | 120.7° | 119.9° |
| C6 | C5 | C4 | 118.7° | 120.2° |
| C6 | C5 | H4 | 120.7° | 120.0° |
| C6 | C1 | C2 | 120.8° | 119.7° |
| C6 | C1 | H1 | 119.6° | 120.2° |
| C5 | C4 | C3 | 120.4° | 120.3° |
| C5 | C4 | H3 | 119.8° | 119.9° |
| C4 | C5 | H4 | 120.6° | 119.9° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | C34 | 112.7° | 120.1° |
| C2 | C1 | H1 | 119.6° | 120.2° |
| C4 | C3 | C2 | 118.9° | 120.1° |
| C4 | C3 | H2 | 120.6° | 120.0° |
| C3 | C4 | H3 | 119.8° | 119.8° |
| C3 | C2 | C34 | 126.7° | 120.0° |
| C2 | C3 | H2 | 120.6° | 119.9° |
| C2 | C34 | N35 | 114.7° | 120.0° |
| C2 | C34 | O67 | 120.9° | 120.0° |
| C39 | C38 | C37 | 111.9° | 109.5° |
| C38 | C39 | N40 | 116.7° | 120.0° |
| C38 | C39 | O69 | 121.8° | 120.0° |
| C39 | C38 | H37 | 108.9° | 109.4° |
| C39 | C38 | H38 | 108.9° | 109.5° |
| C38 | C37 | C36 | 117.3° | 109.5° |
| C38 | C37 | H35 | 107.5° | 109.5° |
| C38 | C37 | H36 | 107.5° | 109.5° |
| C37 | C38 | H37 | 108.9° | 109.5° |
| C37 | C38 | H38 | 108.9° | 109.5° |
| C39 | N40 | C41 | 120.7° | 120.0° |
| N40 | C39 | O69 | 121.5° | 120.0° |
| C39 | N40 | H39 | 119.6° | 120.0° |
| N40 | C41 | C42 | 112.3° | 109.5° |
| C41 | N40 | H39 | 119.6° | 120.0° |
| N40 | C41 | H40 | 108.8° | 109.5° |
| N40 | C41 | H41 | 108.8° | 109.4° |
| C43 | C42 | C41 | 113.2° | 109.5° |
| C42 | C43 | C44 | 112.4° | 109.5° |
| C43 | C42 | H42 | 108.5° | 109.5° |
| C43 | C42 | H43 | 108.5° | 109.4° |
| C42 | C43 | H44 | 108.8° | 109.4° |
| C42 | C43 | H45 | 108.7° | 109.5° |
| C42 | C41 | H40 | 108.8° | 109.5° |
| C42 | C41 | H41 | 108.7° | 109.5° |
| C41 | C42 | H42 | 108.5° | 109.5° |
| C41 | C42 | H43 | 108.5° | 109.5° |
| C43 | C44 | N45 | 109.8° | 109.5° |
| C43 | C44 | C71 | 107.9° | 109.5° |
| C44 | C43 | H44 | 108.7° | 109.5° |
| C44 | C43 | H45 | 108.7° | 109.5° |
| C43 | C44 | H46 | 108.8° | 109.5° |
| C34 | N35 | C36 | 125.3° | 120.0° |
| N35 | C34 | O67 | 124.3° | 120.0° |
| C34 | N35 | H32 | 117.3° | 120.0° |
| N35 | C36 | C37 | 112.5° | 109.5° |
| C36 | N35 | H32 | 117.3° | 120.0° |
| N35 | C36 | H33 | 108.7° | 109.5° |
| N35 | C36 | H34 | 108.7° | 109.4° |
| C37 | C36 | H33 | 108.7° | 109.5° |
| C37 | C36 | H34 | 108.7° | 109.5° |
| C36 | C37 | H35 | 107.5° | 109.4° |
| C36 | C37 | H36 | 107.5° | 109.5° |
| N45 | C44 | C71 | 111.5° | 109.5° |
| C44 | N45 | S46 | 120.7° | 120.0° |
| N45 | C44 | H46 | 109.7° | 109.4° |
| C44 | N45 | H49 | 106.6° | 119.9° |
| C44 | C71 | O74 | 122.0° | 120.0° |
| C44 | C71 | N72 | 116.0° | 120.0° |
| C71 | C44 | H46 | 109.1° | 109.5° |
| N45 | S46 | O63 | 108.1° | 106.4° |
| N45 | S46 | O64 | 111.1° | 106.4° |
| N45 | S46 | C47 | 110.8° | 107.3° |
| S46 | N45 | H49 | 106.6° | 120.0° |
| O74 | C71 | N72 | 122.0° | 120.0° |
| C71 | N72 | O73 | 116.9° | 120.0° |
| C71 | N72 | H47 | 121.6° | 120.0° |
| O63 | S46 | O64 | 107.7° | 123.1° |
| O63 | S46 | C47 | 108.4° | 106.4° |
| O64 | S46 | C47 | 110.7° | 106.4° |
| S46 | C47 | C52 | 119.1° | 119.9° |
| S46 | C47 | C48 | 122.0° | 120.0° |
| C47 | C52 | C51 | 121.4° | 120.1° |
| C52 | C47 | C48 | 118.9° | 120.1° |
| C47 | C52 | H50 | 119.3° | 120.0° |
| C52 | C51 | C50 | 119.9° | 119.9° |
| C51 | C52 | H50 | 119.3° | 119.9° |
| C52 | C51 | H51 | 120.0° | 120.0° |
| O73 | N72 | H47 | 121.5° | 120.0° |
| N72 | O73 | H48 | 109.5° | 114.0° |
| C47 | C48 | C49 | 120.0° | 120.1° |
| C47 | C48 | H52 | 120.0° | 120.0° |
| C51 | C50 | O53 | 119.0° | 120.1° |
| C51 | C50 | C49 | 119.4° | 119.9° |
| C50 | C51 | H51 | 120.1° | 120.1° |
| BR3 | C57 | C56 | 121.5° | 120.0° |
| BR3 | C57 | C58 | 118.2° | 120.0° |
| C57 | C56 | C55 | 120.6° | 120.0° |
| C56 | C57 | C58 | 120.2° | 120.0° |
| C57 | C56 | H56 | 119.7° | 120.0° |
| C56 | C55 | C54 | 118.4° | 119.9° |
| C56 | C55 | C60 | 119.1° | 120.1° |
| C55 | C56 | H56 | 119.7° | 120.0° |
| C55 | C54 | O53 | 115.0° | 109.5° |
| C54 | C55 | C60 | 122.6° | 120.0° |
| C55 | C54 | H54 | 108.1° | 109.5° |
| C55 | C54 | H55 | 108.1° | 109.5° |
| C54 | O53 | C50 | 118.1° | 117.0° |
| O53 | C54 | H54 | 108.1° | 109.4° |
| O53 | C54 | H55 | 108.1° | 109.5° |
| C48 | C49 | C50 | 120.4° | 119.9° |
| C49 | C48 | H52 | 120.0° | 120.0° |
| C48 | C49 | H53 | 119.8° | 120.1° |
| O53 | C50 | C49 | 121.5° | 120.0° |
| C50 | C49 | H53 | 119.8° | 120.0° |
| C57 | C58 | C59 | 119.4° | 120.0° |
| C57 | C58 | H58 | 120.3° | 120.0° |
| C55 | C60 | C59 | 119.7° | 120.0° |
| C55 | C60 | H57 | 120.1° | 120.0° |
| C58 | C59 | C60 | 121.0° | 120.0° |
| C58 | C59 | BR4 | 117.4° | 120.0° |
| C59 | C58 | H58 | 120.3° | 120.0° |
| C60 | C59 | BR4 | 121.7° | 120.0° |
| C59 | C60 | H57 | 120.2° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.4° | 109.5° |
| H24 | C131 | H25 | 109.5° | 109.5° |
| H26 | C132 | H27 | 109.4° | 109.4° |
| H29 | C9 | H30 | 109.5° | 109.5° |
| H33 | C36 | H34 | 109.5° | 109.5° |
| H35 | C37 | H36 | 109.5° | 109.5° |
| H37 | C38 | H38 | 109.5° | 109.5° |
| H40 | C41 | H41 | 109.5° | 109.5° |
| H42 | C42 | H43 | 109.5° | 109.5° |
| H44 | C43 | H45 | 109.4° | 109.5° |
| H54 | C54 | H55 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR2 | C28 | C27 | C29 | 180.0° | 180.0° |
| BR2 | C28 | C27 | C26 | 179.5° | 180.0° |
| BR2 | C28 | C29 | C30 | 180.0° | 180.0° |
| BR2 | C28 | C29 | H12 | 0.0° | 0.1° |
| BR2 | C28 | C27 | H13 | 0.5° | 0.0° |
| C28 | C27 | C26 | H13 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C28 | C27 | C26 | C25 | 179.9° | 180.0° |
| C28 | C27 | C26 | C31 | 0.7° | 0.0° |
| C27 | C28 | C29 | H12 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.4° | 0.0° |
| C28 | C29 | C30 | H12 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C28 | C29 | C30 | BR1 | 180.0° | 179.8° |
| C29 | C28 | C27 | H13 | 179.6° | 180.0° |
| C27 | C26 | C25 | O24 | 13.8° | 90.0° |
| C27 | C26 | C25 | C31 | 179.4° | 180.0° |
| C27 | C26 | C31 | C30 | 0.5° | 0.0° |
| C27 | C26 | C31 | H14 | 179.5° | 179.7° |
| C27 | C26 | C25 | H15 | 134.6° | 150.0° |
| C27 | C26 | C25 | H16 | 107.1° | 30.0° |
| C29 | C30 | C31 | C26 | 0.0° | 0.0° |
| C29 | C30 | C31 | BR1 | 179.7° | 179.8° |
| C29 | C30 | C31 | H14 | 180.0° | 179.7° |
| C23 | C22 | C21 | H19 | 180.0° | 180.0° |
| C23 | C22 | C21 | O24 | 179.5° | 180.0° |
| C22 | C23 | C18 | H20 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C22 | C23 | C18 | C19 | 0.4° | 0.3° |
| C22 | C23 | C18 | S17 | 179.2° | 180.0° |
| C22 | C21 | O24 | C20 | 179.6° | 179.7° |
| C22 | C21 | O24 | C25 | 172.5° | 0.2° |
| C21 | C22 | C23 | C18 | 0.2° | 0.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C20 | H17 | 179.7° | 179.8° |
| C21 | C22 | C23 | H20 | 179.9° | 179.9° |
| C21 | O24 | C25 | C26 | 148.2° | 180.0° |
| O24 | C21 | C20 | C19 | 179.3° | 180.0° |
| C21 | O24 | C25 | H15 | 27.4° | 60.0° |
| C21 | O24 | C25 | H16 | 90.9° | 60.0° |
| O24 | C21 | C20 | H17 | 0.7° | 0.1° |
| O24 | C21 | C22 | H19 | 0.5° | 0.0° |
| O24 | C25 | C26 | H15 | 120.8° | 120.1° |
| O24 | C25 | C26 | H16 | 120.8° | 119.9° |
| O24 | C25 | C26 | C31 | 166.8° | 90.0° |
| C25 | O24 | C21 | C20 | 7.2° | 179.9° |
| O24 | C25 | H15 | H16 | 117.5° | 120.0° |
| C25 | C26 | C31 | C30 | 179.9° | 180.0° |
| C25 | C26 | C27 | H13 | 0.1° | 0.0° |
| C25 | C26 | C31 | H14 | 0.1° | 0.3° |
| C26 | C25 | H15 | H16 | 117.5° | 120.0° |
| C26 | C31 | C30 | H14 | 180.0° | 179.7° |
| C26 | C31 | C30 | BR1 | 179.8° | 179.8° |
| C31 | C26 | C27 | H13 | 179.3° | 180.0° |
| C31 | C26 | C25 | H15 | 46.0° | 30.0° |
| C31 | C26 | C25 | H16 | 72.4° | 150.0° |
| C31 | C30 | C29 | H12 | 179.7° | 180.0° |
| BR1 | C30 | C29 | H12 | 0.0° | 0.3° |
| BR1 | C30 | C31 | H14 | 0.3° | 0.1° |
| C23 | C18 | C19 | C20 | 0.6° | 0.3° |
| C23 | C18 | C19 | S17 | 178.9° | 179.7° |
| C23 | C18 | S17 | O65 | 17.9° | 156.5° |
| C23 | C18 | S17 | O66 | 101.1° | 23.5° |
| C23 | C18 | S17 | N16 | 140.1° | 90.0° |
| C23 | C18 | C19 | H18 | 179.4° | 179.7° |
| C18 | C23 | C22 | H19 | 179.8° | 180.0° |
| C21 | C20 | C19 | H17 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C21 | C20 | C19 | H18 | 179.5° | 180.0° |
| C20 | C21 | C22 | H19 | 179.9° | 179.7° |
| O77 | N76 | C75 | H22 | 180.0° | 180.0° |
| O77 | N76 | C75 | O78 | 10.4° | 0.0° |
| O77 | N76 | C75 | C15 | 169.4° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | S17 | 179.4° | 180.0° |
| C19 | C18 | S17 | O65 | 163.3° | 23.2° |
| C19 | C18 | S17 | O66 | 77.8° | 156.2° |
| C19 | C18 | S17 | N16 | 41.0° | 90.3° |
| C18 | C19 | C20 | H17 | 179.5° | 179.9° |
| C19 | C18 | C23 | H20 | 179.7° | 179.6° |
| C18 | S17 | O65 | O66 | 119.8° | 123.0° |
| C18 | S17 | O65 | N16 | 121.6° | 114.0° |
| C18 | S17 | O66 | N16 | 119.4° | 114.0° |
| C18 | S17 | N16 | C15 | 100.7° | 65.1° |
| S17 | C18 | C19 | H18 | 0.6° | 0.0° |
| S17 | C18 | C23 | H20 | 0.8° | 0.0° |
| C18 | S17 | N16 | H21 | 20.8° | 115.1° |
| O65 | S17 | O66 | N16 | 120.0° | 123.0° |
| O65 | S17 | N16 | C15 | 21.6° | 48.5° |
| O65 | S17 | N16 | H21 | 143.0° | 131.4° |
| N76 | C75 | O78 | C15 | 179.8° | 180.0° |
| N76 | C75 | C15 | N16 | 117.8° | 180.0° |
| N76 | C75 | C15 | C14 | 121.7° | 60.0° |
| N76 | C75 | C15 | H11 | 2.3° | 60.0° |
| C75 | N76 | O77 | H23 | 4.8° | 180.0° |
| O66 | S17 | N16 | C15 | 140.0° | 178.6° |
| O66 | S17 | N16 | H21 | 98.6° | 1.6° |
| S17 | N16 | C15 | C75 | 81.7° | 94.9° |
| S17 | N16 | C15 | H21 | 121.4° | 179.9° |
| S17 | N16 | C15 | C14 | 157.6° | 145.0° |
| S17 | N16 | C15 | H11 | 38.0° | 25.1° |
| O78 | C75 | C15 | N16 | 62.3° | 0.0° |
| O78 | C75 | C15 | C14 | 58.1° | 120.0° |
| O78 | C75 | C15 | H11 | 177.6° | 120.0° |
| O78 | C75 | N76 | H22 | 169.6° | 180.0° |
| C75 | C15 | N16 | C14 | 120.7° | 120.0° |
| C75 | C15 | N16 | H11 | 119.7° | 120.0° |
| C75 | C15 | C14 | H11 | 119.7° | 120.0° |
| C75 | C15 | C14 | C131 | 85.9° | 175.0° |
| C75 | C15 | C14 | H9 | 35.0° | 55.0° |
| C75 | C15 | C14 | H10 | 153.2° | 65.0° |
| C75 | C15 | N16 | H21 | 39.8° | 84.9° |
| C15 | C75 | N76 | H22 | 10.6° | 0.0° |
| N16 | C15 | C14 | H11 | 120.3° | 119.9° |
| N16 | C15 | C14 | C131 | 154.1° | 65.0° |
| N16 | C15 | C14 | H9 | 85.0° | 175.0° |
| N16 | C15 | C14 | H10 | 33.2° | 55.0° |
| C15 | C14 | C131 | C132 | 67.0° | 180.0° |
| C15 | C14 | C131 | H9 | 120.9° | 120.0° |
| C15 | C14 | C131 | H10 | 120.9° | 120.0° |
| C15 | C14 | H9 | H10 | 117.2° | 120.0° |
| C14 | C15 | N16 | H21 | 80.9° | 35.1° |
| C15 | C14 | C131 | H24 | 53.7° | 60.0° |
| C15 | C14 | C131 | H25 | 172.4° | 60.0° |
| O68 | C7 | N8 | C9 | 31.7° | 0.1° |
| O68 | C7 | N8 | C6 | 179.4° | 179.9° |
| O68 | C7 | C6 | C5 | 3.0° | 180.0° |
| O68 | C7 | C6 | C1 | 176.2° | 0.1° |
| O68 | C7 | N8 | H31 | 148.3° | 180.0° |
| C131 | C132 | N13 | H26 | 120.7° | 120.1° |
| C131 | C132 | N13 | H27 | 120.7° | 120.0° |
| C132 | C131 | C14 | H24 | 120.6° | 120.0° |
| C132 | C131 | C14 | H25 | 120.6° | 120.0° |
| C131 | C132 | N13 | C12 | 88.4° | 180.0° |
| C132 | C131 | C14 | H9 | 53.9° | 60.0° |
| C132 | C131 | C14 | H10 | 172.2° | 60.0° |
| C132 | C131 | H24 | H25 | 118.1° | 120.0° |
| C131 | C132 | H26 | H27 | 117.8° | 120.0° |
| C131 | C132 | N13 | H28 | 91.6° | 0.0° |
| N13 | C132 | C131 | C14 | 146.8° | 180.0° |
| C132 | N13 | C12 | H28 | 180.0° | 179.9° |
| C132 | N13 | C12 | C11 | 64.0° | 180.0° |
| C132 | N13 | C12 | O70 | 115.6° | 0.0° |
| N13 | C132 | C131 | H24 | 92.6° | 60.0° |
| N13 | C132 | C131 | H25 | 26.2° | 60.0° |
| N13 | C132 | H26 | H27 | 117.8° | 119.9° |
| C10 | C9 | N8 | H29 | 120.5° | 120.0° |
| C10 | C9 | N8 | H30 | 120.5° | 120.0° |
| C9 | C10 | C11 | H5 | 120.4° | 120.0° |
| C9 | C10 | C11 | H6 | 120.4° | 120.0° |
| C10 | C9 | N8 | C7 | 112.9° | 180.0° |
| C9 | C10 | C11 | C12 | 162.8° | 180.0° |
| C9 | C10 | H5 | H6 | 118.8° | 120.0° |
| C9 | C10 | C11 | H7 | 42.6° | 60.0° |
| C9 | C10 | C11 | H8 | 77.0° | 60.0° |
| C10 | C9 | H29 | H30 | 118.5° | 120.0° |
| C10 | C9 | N8 | H31 | 67.1° | 0.1° |
| N8 | C9 | C10 | C11 | 71.0° | 180.0° |
| C9 | N8 | C7 | H31 | 180.0° | 179.9° |
| C9 | N8 | C7 | C6 | 147.7° | 180.0° |
| N8 | C9 | C10 | H5 | 168.6° | 60.0° |
| N8 | C9 | C10 | H6 | 49.4° | 60.0° |
| N8 | C9 | H29 | H30 | 118.4° | 120.1° |
| C10 | C11 | C12 | N13 | 49.5° | 180.0° |
| C10 | C11 | C12 | H7 | 120.2° | 120.0° |
| C10 | C11 | C12 | H8 | 120.2° | 120.0° |
| C10 | C11 | C12 | O70 | 130.9° | 0.0° |
| C11 | C10 | H5 | H6 | 118.8° | 120.0° |
| C10 | C11 | H7 | H8 | 119.4° | 120.0° |
| C11 | C10 | C9 | H29 | 168.5° | 60.0° |
| C11 | C10 | C9 | H30 | 49.5° | 60.0° |
| C131 | C14 | H9 | H10 | 117.2° | 119.9° |
| C131 | C14 | C15 | H11 | 33.8° | 55.0° |
| C14 | C131 | H24 | H25 | 118.1° | 120.0° |
| C14 | C131 | C132 | H26 | 92.5° | 60.0° |
| C14 | C131 | C132 | H27 | 26.1° | 60.0° |
| N13 | C12 | C11 | O70 | 179.6° | 180.0° |
| N13 | C12 | C11 | H7 | 169.6° | 60.0° |
| N13 | C12 | C11 | H8 | 70.7° | 60.0° |
| C12 | N13 | C132 | H26 | 150.9° | 60.0° |
| C12 | N13 | C132 | H27 | 32.3° | 60.0° |
| N8 | C7 | C6 | C5 | 177.6° | 0.1° |
| N8 | C7 | C6 | C1 | 3.2° | 180.0° |
| C7 | N8 | C9 | H29 | 7.6° | 60.1° |
| C7 | N8 | C9 | H30 | 126.6° | 60.0° |
| C7 | C6 | C5 | C1 | 179.1° | 179.9° |
| C7 | C6 | C5 | C4 | 179.5° | 179.4° |
| C7 | C6 | C1 | C2 | 179.5° | 179.9° |
| C7 | C6 | C1 | H1 | 0.5° | 0.3° |
| C7 | C6 | C5 | H4 | 0.4° | 0.2° |
| C6 | C7 | N8 | H31 | 32.3° | 0.1° |
| C12 | C11 | C10 | H5 | 76.8° | 60.0° |
| C12 | C11 | C10 | H6 | 42.4° | 60.0° |
| C12 | C11 | H7 | H8 | 119.4° | 120.0° |
| C11 | C12 | N13 | H28 | 116.0° | 0.1° |
| O70 | C12 | C11 | H7 | 10.7° | 120.0° |
| O70 | C12 | C11 | H8 | 108.9° | 120.0° |
| O70 | C12 | N13 | H28 | 64.4° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.2° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.9° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C6 | C5 | C4 | H3 | 179.6° | 179.8° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | C34 | 179.7° | 179.7° |
| C1 | C6 | C5 | H4 | 179.6° | 179.7° |
| C5 | C4 | C3 | H3 | 180.0° | 179.4° |
| C5 | C4 | C3 | C2 | 0.2° | 0.6° |
| C5 | C4 | C3 | H2 | 179.8° | 179.4° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C34 | 179.8° | 180.0° |
| C1 | C2 | C34 | N35 | 15.5° | 180.0° |
| C1 | C2 | C34 | O67 | 163.2° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C34 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C3 | C2 | C34 | N35 | 164.3° | 0.0° |
| C3 | C2 | C34 | O67 | 17.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C2 | C34 | N35 | O67 | 178.7° | 180.0° |
| C2 | C34 | N35 | C36 | 146.7° | 180.0° |
| C34 | C2 | C1 | H1 | 0.3° | 0.0° |
| C34 | C2 | C3 | H2 | 0.2° | 0.0° |
| C2 | C34 | N35 | H32 | 33.3° | 0.0° |
| C39 | C38 | C37 | H37 | 120.4° | 120.0° |
| C39 | C38 | C37 | H38 | 120.4° | 120.0° |
| C38 | C39 | N40 | O69 | 179.9° | 180.0° |
| C38 | C39 | N40 | C41 | 175.2° | 180.0° |
| C39 | C38 | C37 | C36 | 87.0° | 180.0° |
| C39 | C38 | C37 | H35 | 151.9° | 60.0° |
| C39 | C38 | C37 | H36 | 34.2° | 60.0° |
| C39 | C38 | H37 | H38 | 118.9° | 120.0° |
| C38 | C39 | N40 | H39 | 4.7° | 0.0° |
| C37 | C38 | C39 | N40 | 90.6° | 180.0° |
| C37 | C38 | C39 | O69 | 89.3° | 0.0° |
| C38 | C37 | C36 | N35 | 62.1° | 180.0° |
| C38 | C37 | C36 | H35 | 121.1° | 120.0° |
| C38 | C37 | C36 | H36 | 121.1° | 120.0° |
| C38 | C37 | C36 | H33 | 58.4° | 60.0° |
| C38 | C37 | C36 | H34 | 177.4° | 60.0° |
| C38 | C37 | H35 | H36 | 116.4° | 120.1° |
| C37 | C38 | H37 | H38 | 118.9° | 120.1° |
| C39 | N40 | C41 | H39 | 180.0° | 179.9° |
| C39 | N40 | C41 | C42 | 175.7° | 180.0° |
| N40 | C39 | C38 | H37 | 29.8° | 60.0° |
| N40 | C39 | C38 | H38 | 149.0° | 60.0° |
| C39 | N40 | C41 | H40 | 63.8° | 59.9° |
| C39 | N40 | C41 | H41 | 55.3° | 60.0° |
| N40 | C41 | C42 | C43 | 166.7° | 180.0° |
| N40 | C41 | C42 | H40 | 120.4° | 120.0° |
| N40 | C41 | C42 | H41 | 120.4° | 119.9° |
| C41 | N40 | C39 | O69 | 4.7° | 0.0° |
| N40 | C41 | H40 | H41 | 118.7° | 119.9° |
| N40 | C41 | C42 | H42 | 72.7° | 59.9° |
| N40 | C41 | C42 | H43 | 46.2° | 60.1° |
| C43 | C42 | C41 | H42 | 120.5° | 120.0° |
| C43 | C42 | C41 | H43 | 120.6° | 119.9° |
| C42 | C43 | C44 | H44 | 120.5° | 120.0° |
| C42 | C43 | C44 | H45 | 120.4° | 120.0° |
| C42 | C43 | C44 | N45 | 175.5° | 65.0° |
| C42 | C43 | C44 | C71 | 53.9° | 175.0° |
| C43 | C42 | C41 | H40 | 72.8° | 60.0° |
| C43 | C42 | C41 | H41 | 46.3° | 60.0° |
| C43 | C42 | H42 | H43 | 118.3° | 120.0° |
| C42 | C43 | H44 | H45 | 118.6° | 120.0° |
| C42 | C43 | C44 | H46 | 64.4° | 55.0° |
| C41 | C42 | C43 | C44 | 77.5° | 180.0° |
| C42 | C41 | N40 | H39 | 4.3° | 0.1° |
| C42 | C41 | H40 | H41 | 118.7° | 120.0° |
| C41 | C42 | H42 | H43 | 118.3° | 120.0° |
| C41 | C42 | C43 | H44 | 42.9° | 60.0° |
| C41 | C42 | C43 | H45 | 162.0° | 60.0° |
| O69 | C39 | C38 | H37 | 150.3° | 120.0° |
| O69 | C39 | C38 | H38 | 31.1° | 120.0° |
| O69 | C39 | N40 | H39 | 175.3° | 179.9° |
| C43 | C44 | N45 | C71 | 119.5° | 120.0° |
| C43 | C44 | N45 | H46 | 119.5° | 120.0° |
| C43 | C44 | C71 | H46 | 118.1° | 120.0° |
| C43 | C44 | N45 | S46 | 156.3° | 145.0° |
| C43 | C44 | C71 | O74 | 58.8° | 120.0° |
| C43 | C44 | C71 | N72 | 121.3° | 60.0° |
| C44 | C43 | C42 | H42 | 43.0° | 60.0° |
| C44 | C43 | C42 | H43 | 161.9° | 60.0° |
| C44 | C43 | H44 | H45 | 118.6° | 120.0° |
| C43 | C44 | N45 | H49 | 34.7° | 35.0° |
| C34 | N35 | C36 | H32 | 180.0° | 180.0° |
| C34 | N35 | C36 | C37 | 141.5° | 180.0° |
| C34 | N35 | C36 | H33 | 98.1° | 60.0° |
| C34 | N35 | C36 | H34 | 21.0° | 60.0° |
| C36 | N35 | C34 | O67 | 34.6° | 0.0° |
| N35 | C36 | C37 | H33 | 120.5° | 120.0° |
| N35 | C36 | C37 | H34 | 120.5° | 120.0° |
| N35 | C36 | H33 | H34 | 118.6° | 119.9° |
| N35 | C36 | C37 | H35 | 59.1° | 60.0° |
| N35 | C36 | C37 | H36 | 176.8° | 60.0° |
| O67 | C34 | N35 | H32 | 145.4° | 180.0° |
| C37 | C36 | N35 | H32 | 38.5° | 0.0° |
| C37 | C36 | H33 | H34 | 118.6° | 120.0° |
| C36 | C37 | H35 | H36 | 116.4° | 120.0° |
| C36 | C37 | C38 | H37 | 33.4° | 60.0° |
| C36 | C37 | C38 | H38 | 152.6° | 60.0° |
| N45 | C44 | C71 | H46 | 121.4° | 119.9° |
| C44 | N45 | S46 | H49 | 121.6° | 180.0° |
| N45 | C44 | C71 | O74 | 61.7° | 0.0° |
| N45 | C44 | C71 | N72 | 118.1° | 179.9° |
| C44 | N45 | S46 | O63 | 139.0° | 178.5° |
| C44 | N45 | S46 | O64 | 21.1° | 48.5° |
| C44 | N45 | S46 | C47 | 102.4° | 65.0° |
| N45 | C44 | C43 | H44 | 64.0° | 55.0° |
| N45 | C44 | C43 | H45 | 55.1° | 175.0° |
| C71 | C44 | N45 | S46 | 84.3° | 95.0° |
| C44 | C71 | O74 | N72 | 179.9° | 179.9° |
| C44 | C71 | N72 | O73 | 174.8° | 180.0° |
| C71 | C44 | C43 | H44 | 174.4° | 65.0° |
| C71 | C44 | C43 | H45 | 66.5° | 55.0° |
| C44 | C71 | N72 | H47 | 5.1° | 0.1° |
| C71 | C44 | N45 | H49 | 154.1° | 85.0° |
| N45 | S46 | O63 | O64 | 120.1° | 123.0° |
| N45 | S46 | O63 | C47 | 120.1° | 114.1° |
| N45 | S46 | O64 | C47 | 123.5° | 114.1° |
| N45 | S46 | C47 | C52 | 41.9° | 89.7° |
| N45 | S46 | C47 | C48 | 139.6° | 90.0° |
| S46 | N45 | C44 | H46 | 36.7° | 25.0° |
| O74 | C71 | N72 | O73 | 5.0° | 0.1° |
| O74 | C71 | C44 | H46 | 176.9° | 119.9° |
| O74 | C71 | N72 | H47 | 175.0° | 180.0° |
| C71 | N72 | O73 | H47 | 180.0° | 179.9° |
| N72 | C71 | C44 | H46 | 3.2° | 60.0° |
| C71 | N72 | O73 | H48 | 2.3° | 179.9° |
| O63 | S46 | O64 | C47 | 118.3° | 122.9° |
| O63 | S46 | C47 | C52 | 76.4° | 156.7° |
| O63 | S46 | C47 | C48 | 102.0° | 23.6° |
| O63 | S46 | N45 | H49 | 17.5° | 1.5° |
| O64 | S46 | C47 | C52 | 165.6° | 23.9° |
| O64 | S46 | C47 | C48 | 15.9° | 156.5° |
| O64 | S46 | N45 | H49 | 100.5° | 131.5° |
| S46 | C47 | C52 | C48 | 178.5° | 179.7° |
| S46 | C47 | C52 | C51 | 179.3° | 179.9° |
| S46 | C47 | C48 | C49 | 179.0° | 179.9° |
| C47 | S46 | N45 | H49 | 136.0° | 115.0° |
| S46 | C47 | C52 | H50 | 0.7° | 0.1° |
| S46 | C47 | C48 | H52 | 1.0° | 0.1° |
| C47 | C52 | C51 | H50 | 180.0° | 179.9° |
| C47 | C52 | C51 | C50 | 0.7° | 0.0° |
| C52 | C47 | C48 | C49 | 0.6° | 0.3° |
| C47 | C52 | C51 | H51 | 179.3° | 180.0° |
| C52 | C47 | C48 | H52 | 179.4° | 179.7° |
| C51 | C52 | C47 | C48 | 0.8° | 0.3° |
| C52 | C51 | C50 | H51 | 180.0° | 180.0° |
| C52 | C51 | C50 | O53 | 179.3° | 180.0° |
| C52 | C51 | C50 | C49 | 0.3° | 0.3° |
| C47 | C48 | C49 | H52 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.3° | 0.0° |
| C48 | C47 | C52 | H50 | 179.2° | 179.8° |
| C47 | C48 | C49 | H53 | 179.7° | 179.9° |
| C51 | C50 | O53 | C54 | 5.1° | 180.0° |
| C51 | C50 | C49 | C48 | 0.2° | 0.3° |
| C51 | C50 | O53 | C49 | 179.7° | 179.7° |
| C50 | C51 | C52 | H50 | 179.4° | 179.9° |
| C51 | C50 | C49 | H53 | 179.8° | 179.8° |
| BR3 | C57 | C56 | C58 | 179.8° | 180.0° |
| BR3 | C57 | C56 | C55 | 180.0° | 180.0° |
| BR3 | C57 | C58 | C59 | 179.9° | 179.7° |
| BR3 | C57 | C56 | H56 | 0.0° | 0.0° |
| BR3 | C57 | C58 | H58 | 0.1° | 0.0° |
| C57 | C56 | C55 | H56 | 180.0° | 180.0° |
| C57 | C56 | C55 | C54 | 180.0° | 180.0° |
| C57 | C56 | C55 | C60 | 0.2° | 0.2° |
| C56 | C57 | C58 | C59 | 0.4° | 0.3° |
| C56 | C57 | C58 | H58 | 179.6° | 180.0° |
| C56 | C55 | C54 | C60 | 179.8° | 179.7° |
| C56 | C55 | C54 | O53 | 167.4° | 89.8° |
| C55 | C56 | C57 | C58 | 0.2° | 0.1° |
| C56 | C55 | C60 | C59 | 0.5° | 0.3° |
| C56 | C55 | C54 | H54 | 71.8° | 150.3° |
| C56 | C55 | C54 | H55 | 46.6° | 30.3° |
| C56 | C55 | C60 | H57 | 179.5° | 179.7° |
| C55 | C54 | O53 | H54 | 120.8° | 120.0° |
| C55 | C54 | O53 | H55 | 120.8° | 120.0° |
| C55 | C54 | O53 | C50 | 148.6° | 180.0° |
| C54 | C55 | C60 | C59 | 179.7° | 180.0° |
| C55 | C54 | H54 | H55 | 117.5° | 120.0° |
| C54 | C55 | C56 | H56 | 0.0° | 0.0° |
| C54 | C55 | C60 | H57 | 0.3° | 0.0° |
| C54 | O53 | C50 | C49 | 174.6° | 0.3° |
| O53 | C54 | C55 | C60 | 12.8° | 90.0° |
| O53 | C54 | H54 | H55 | 117.5° | 120.0° |
| C48 | C49 | C50 | O53 | 179.5° | 180.0° |
| C48 | C49 | C50 | H53 | 180.0° | 179.9° |
| O53 | C50 | C51 | H51 | 0.7° | 0.1° |
| O53 | C50 | C49 | H53 | 0.5° | 0.1° |
| C50 | O53 | C54 | H54 | 90.6° | 60.1° |
| C50 | O53 | C54 | H55 | 27.8° | 60.0° |
| C49 | C50 | C51 | H51 | 179.7° | 179.7° |
| C50 | C49 | C48 | H52 | 179.7° | 180.0° |
| C57 | C58 | C59 | H58 | 180.0° | 179.7° |
| C57 | C58 | C59 | C60 | 0.1° | 0.3° |
| C57 | C58 | C59 | BR4 | 180.0° | 179.7° |
| C58 | C57 | C56 | H56 | 179.8° | 180.0° |
| C55 | C60 | C59 | C58 | 0.3° | 0.0° |
| C55 | C60 | C59 | H57 | 180.0° | 180.0° |
| C55 | C60 | C59 | BR4 | 179.6° | 180.0° |
| C60 | C55 | C54 | H54 | 108.0° | 30.0° |
| C60 | C55 | C54 | H55 | 133.6° | 150.0° |
| C60 | C55 | C56 | H56 | 179.8° | 179.7° |
| C58 | C59 | C60 | BR4 | 179.9° | 180.0° |
| C58 | C59 | C60 | H57 | 179.6° | 180.0° |
| C60 | C59 | C58 | H58 | 179.9° | 180.0° |
| BR4 | C59 | C60 | H57 | 0.4° | 0.0° |
| BR4 | C59 | C58 | H58 | 0.0° | 0.0° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H3 | C4 | C5 | H4 | 0.4° | 0.6° |
| H5 | C10 | C11 | H7 | 163.0° | 60.0° |
| H5 | C10 | C11 | H8 | 43.4° | 180.0° |
| H5 | C10 | C9 | H29 | 48.1° | 180.0° |
| H5 | C10 | C9 | H30 | 70.9° | 60.0° |
| H6 | C10 | C11 | H7 | 77.8° | 180.0° |
| H6 | C10 | C11 | H8 | 162.6° | 60.0° |
| H6 | C10 | C9 | H29 | 71.1° | 60.0° |
| H6 | C10 | C9 | H30 | 169.9° | 180.0° |
| H9 | C14 | C15 | H11 | 154.7° | 65.0° |
| H9 | C14 | C131 | H24 | 174.5° | 180.0° |
| H9 | C14 | C131 | H25 | 66.7° | 60.0° |
| H10 | C14 | C15 | H11 | 87.1° | 175.0° |
| H10 | C14 | C131 | H24 | 67.2° | 60.0° |
| H10 | C14 | C131 | H25 | 51.6° | 180.0° |
| H11 | C15 | N16 | H21 | 159.4° | 155.1° |
| H17 | C20 | C19 | H18 | 0.5° | 0.1° |
| H19 | C22 | C23 | H20 | 0.1° | 0.0° |
| H22 | N76 | O77 | H23 | 175.2° | 0.0° |
| H24 | C131 | C132 | H26 | 28.2° | 180.0° |
| H24 | C131 | C132 | H27 | 146.7° | 60.0° |
| H25 | C131 | C132 | H26 | 146.9° | 60.0° |
| H25 | C131 | C132 | H27 | 94.5° | 180.0° |
| H26 | C132 | N13 | H28 | 29.1° | 120.1° |
| H27 | C132 | N13 | H28 | 147.7° | 120.0° |
| H29 | C9 | N8 | H31 | 172.4° | 120.0° |
| H30 | C9 | N8 | H31 | 53.4° | 119.9° |
| H32 | N35 | C36 | H33 | 81.9° | 120.0° |
| H32 | N35 | C36 | H34 | 159.0° | 120.0° |
| H33 | C36 | C37 | H35 | 179.5° | 180.0° |
| H33 | C36 | C37 | H36 | 62.8° | 60.0° |
| H34 | C36 | C37 | H35 | 61.4° | 60.0° |
| H34 | C36 | C37 | H36 | 56.3° | 180.0° |
| H35 | C37 | C38 | H37 | 87.8° | 180.0° |
| H35 | C37 | C38 | H38 | 31.5° | 60.0° |
| H36 | C37 | C38 | H37 | 154.5° | 60.0° |
| H36 | C37 | C38 | H38 | 86.2° | 180.0° |
| H39 | N40 | C41 | H40 | 116.2° | 120.0° |
| H39 | N40 | C41 | H41 | 124.7° | 120.1° |
| H40 | C41 | C42 | H42 | 47.7° | 180.0° |
| H40 | C41 | C42 | H43 | 166.6° | 59.9° |
| H41 | C41 | C42 | H42 | 166.8° | 60.0° |
| H41 | C41 | C42 | H43 | 74.2° | 180.0° |
| H42 | C42 | C43 | H44 | 163.5° | 180.0° |
| H42 | C42 | C43 | H45 | 77.4° | 60.0° |
| H43 | C42 | C43 | H44 | 77.6° | 60.0° |
| H43 | C42 | C43 | H45 | 41.5° | 179.9° |
| H44 | C43 | C44 | H46 | 56.1° | 175.0° |
| H45 | C43 | C44 | H46 | 175.2° | 65.0° |
| H46 | C44 | N45 | H49 | 84.9° | 155.0° |
| H47 | N72 | O73 | H48 | 177.7° | 0.0° |
| H50 | C52 | C51 | H51 | 0.6° | 0.0° |
| H52 | C48 | C49 | H53 | 0.3° | 0.0° |
