IFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C55 | sing | 1.89Å | 1.89Å | |
| C54 | C53 | doub | 1.39Å | 1.38Å | Aromatic |
| C54 | C55 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | C52 | sing | 1.38Å | 1.38Å | Aromatic |
| C55 | C50 | doub | 1.39Å | 1.41Å | Aromatic |
| C52 | C51 | doub | 1.39Å | 1.39Å | Aromatic |
| C50 | C51 | sing | 1.40Å | 1.42Å | Aromatic |
| C50 | C46 | sing | 1.47Å | 1.48Å | |
| C51 | N49 | sing | 1.39Å | 1.41Å | |
| O42 | C46 | doub | 1.22Å | 1.23Å | |
| C46 | N47 | sing | 1.34Å | 1.39Å | |
| N49 | C48 | sing | 1.36Å | 1.38Å | |
| N49 | C45 | sing | 1.39Å | 1.41Å | |
| C22 | C19 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C25 | N21 | sing | 1.47Å | 1.47Å | |
| N47 | C48 | doub | 1.33Å | 1.31Å | |
| C40 | C45 | doub | 1.39Å | 1.39Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C48 | N43 | sing | 1.37Å | 1.37Å | |
| C45 | C44 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.53Å | 1.50Å | |
| C19 | N21 | sing | 1.47Å | 1.49Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| N21 | C24 | sing | 1.47Å | 1.47Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C39 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| N43 | C44 | sing | 1.39Å | 1.40Å | |
| N43 | C36 | sing | 1.47Å | 1.48Å | |
| C44 | C37 | doub | 1.39Å | 1.39Å | Aromatic |
| O20 | C18 | doub | 1.21Å | 1.23Å | |
| C18 | N13 | sing | 1.35Å | 1.34Å | |
| C38 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C35 | sing | 1.51Å | 1.52Å | |
| C36 | C28 | sing | 1.55Å | 1.54Å | |
| C36 | C29 | sing | 1.55Å | 1.53Å | |
| N13 | C11 | sing | 1.46Å | 1.45Å | |
| C28 | C27 | sing | 1.54Å | 1.54Å | |
| C17 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C11 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| C35 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C26 | sing | 1.54Å | 1.51Å | |
| C27 | C26 | sing | 1.54Å | 1.49Å | |
| C33 | N32 | sing | 1.47Å | 1.51Å | |
| C10 | O12 | doub | 1.21Å | 1.22Å | |
| C10 | N7 | sing | 1.35Å | 1.35Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| N7 | C6 | sing | 1.47Å | 1.47Å | |
| N32 | C31 | sing | 1.47Å | 1.50Å | |
| N32 | C56 | sing | 1.47Å | 1.50Å | |
| O3 | C9 | sing | 1.43Å | 1.43Å | |
| C56 | C57 | sing | 1.53Å | 1.51Å | |
| C9 | C5 | sing | 1.55Å | 1.52Å | |
| C6 | C4 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.54Å | 1.53Å | |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C57 | O67 | sing | 1.43Å | 1.41Å | |
| C57 | C73 | sing | 1.53Å | 1.51Å | |
| O67 | C66 | sing | 1.43Å | 1.44Å | |
| N1 | C65 | sing | 1.47Å | 1.46Å | |
| C65 | C66 | sing | 1.53Å | 1.52Å | |
| C65 | C58 | sing | 1.51Å | 1.52Å | |
| C58 | C63 | doub | 1.38Å | 1.39Å | Aromatic |
| C58 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C62 | sing | 1.38Å | 1.39Å | Aromatic |
| C59 | C60 | doub | 1.38Å | 1.39Å | Aromatic |
| C62 | C61 | doub | 1.40Å | 1.39Å | Aromatic |
| C60 | C61 | sing | 1.39Å | 1.40Å | Aromatic |
| C61 | C64 | sing | 1.48Å | 1.47Å | |
| C64 | S71 | sing | 1.76Å | 1.75Å | Aromatic |
| C64 | C68 | doub | 1.35Å | 1.37Å | Aromatic |
| S71 | C70 | sing | 1.71Å | 1.72Å | Aromatic |
| C68 | C72 | sing | 1.51Å | 1.50Å | |
| C68 | N69 | sing | 1.32Å | 1.38Å | Aromatic |
| C70 | N69 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| N13 | H25 | sing | 0.97Å | 1.00Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C33 | H44 | sing | 1.09Å | 1.10Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.08Å | 1.08Å | |
| C39 | H51 | sing | 1.08Å | 1.08Å | |
| C40 | H52 | sing | 1.08Å | 1.08Å | |
| C52 | H54 | sing | 1.08Å | 1.08Å | |
| C53 | H55 | sing | 1.08Å | 1.08Å | |
| C54 | H56 | sing | 1.08Å | 1.08Å | |
| C56 | H57 | sing | 1.09Å | 1.10Å | |
| C56 | H58 | sing | 1.09Å | 1.10Å | |
| C57 | H59 | sing | 1.09Å | 1.10Å | |
| C59 | H60 | sing | 1.08Å | 1.08Å | |
| C60 | H61 | sing | 1.08Å | 1.08Å | |
| C62 | H62 | sing | 1.08Å | 1.08Å | |
| C63 | H63 | sing | 1.08Å | 1.08Å | |
| C65 | H64 | sing | 1.09Å | 1.10Å | |
| C66 | H65 | sing | 1.09Å | 1.10Å | |
| C66 | H66 | sing | 1.09Å | 1.10Å | |
| C70 | H67 | sing | 1.08Å | 1.08Å | |
| C72 | H68 | sing | 1.09Å | 1.10Å | |
| C72 | H69 | sing | 1.09Å | 1.10Å | |
| C72 | H70 | sing | 1.09Å | 1.10Å | |
| C73 | H71 | sing | 1.09Å | 1.10Å | |
| C73 | H72 | sing | 1.09Å | 1.10Å | |
| C73 | H73 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C55 | C54 | 114.6° | 120.3° |
| BR1 | C55 | C50 | 123.3° | 120.3° |
| C53 | C54 | C55 | 120.1° | 120.4° |
| C54 | C53 | C52 | 120.5° | 120.7° |
| C54 | C53 | H55 | 119.8° | 119.7° |
| C53 | C54 | H56 | 119.9° | 119.7° |
| C54 | C55 | C50 | 121.8° | 119.4° |
| C55 | C54 | H56 | 119.9° | 119.8° |
| C53 | C52 | C51 | 119.7° | 119.7° |
| C53 | C52 | H54 | 120.2° | 120.1° |
| C52 | C53 | H55 | 119.7° | 119.6° |
| C55 | C50 | C51 | 116.0° | 120.1° |
| C55 | C50 | C46 | 124.3° | 122.0° |
| C52 | C51 | C50 | 121.8° | 119.7° |
| C52 | C51 | N49 | 120.7° | 121.6° |
| C51 | C52 | H54 | 120.2° | 120.2° |
| C51 | C50 | C46 | 119.7° | 117.9° |
| C50 | C51 | N49 | 117.5° | 118.7° |
| C50 | C46 | O42 | 121.8° | 120.8° |
| C50 | C46 | N47 | 117.9° | 118.5° |
| C51 | N49 | C48 | 118.7° | 120.6° |
| C51 | N49 | C45 | 132.2° | 130.9° |
| O42 | C46 | N47 | 119.6° | 120.7° |
| C46 | N47 | C48 | 119.5° | 122.3° |
| C48 | N49 | C45 | 109.1° | 108.5° |
| N49 | C48 | N47 | 126.3° | 122.0° |
| N49 | C48 | N43 | 107.7° | 108.6° |
| N49 | C45 | C40 | 132.9° | 132.9° |
| N49 | C45 | C44 | 106.8° | 107.2° |
| C19 | C22 | C23 | 60.3° | 60.0° |
| C22 | C19 | C23 | 59.2° | 60.0° |
| C22 | C19 | N21 | 120.3° | 117.5° |
| C22 | C19 | C18 | 116.3° | 117.6° |
| C19 | C22 | H13 | 119.9° | 117.5° |
| C19 | C22 | H14 | 119.9° | 117.4° |
| C22 | C23 | C19 | 60.4° | 60.0° |
| C23 | C22 | H13 | 120.0° | 117.5° |
| C23 | C22 | H14 | 119.9° | 117.5° |
| C22 | C23 | H30 | 119.9° | 117.5° |
| C22 | C23 | H31 | 119.9° | 117.5° |
| C25 | N21 | C19 | 114.2° | 111.0° |
| C25 | N21 | C24 | 111.5° | 111.0° |
| N21 | C25 | H32 | 109.5° | 109.4° |
| N21 | C25 | H33 | 109.5° | 109.4° |
| N21 | C25 | H34 | 109.5° | 109.5° |
| N47 | C48 | N43 | 126.0° | 129.3° |
| C45 | C40 | C39 | 118.6° | 119.9° |
| C40 | C45 | C44 | 120.2° | 119.9° |
| C45 | C40 | H52 | 120.7° | 120.0° |
| C40 | C39 | C38 | 121.5° | 120.3° |
| C40 | C39 | H51 | 119.3° | 119.9° |
| C39 | C40 | H52 | 120.7° | 120.1° |
| C48 | N43 | C44 | 108.7° | 108.5° |
| C48 | N43 | C36 | 123.1° | 125.7° |
| C45 | C44 | N43 | 107.6° | 107.2° |
| C45 | C44 | C37 | 121.3° | 119.8° |
| C23 | C19 | N21 | 121.2° | 117.5° |
| C23 | C19 | C18 | 116.1° | 117.5° |
| C19 | C23 | H30 | 119.9° | 117.5° |
| C19 | C23 | H31 | 120.0° | 117.5° |
| N21 | C19 | C18 | 113.4° | 115.6° |
| C19 | N21 | C24 | 115.4° | 111.0° |
| C19 | C18 | O20 | 121.6° | 120.0° |
| C19 | C18 | N13 | 113.7° | 120.0° |
| N21 | C24 | H15 | 109.5° | 109.4° |
| N21 | C24 | H16 | 109.5° | 109.4° |
| N21 | C24 | H17 | 109.4° | 109.4° |
| C16 | C14 | C17 | 108.6° | 109.5° |
| C16 | C14 | C11 | 108.9° | 109.5° |
| C16 | C14 | C15 | 108.5° | 109.4° |
| C14 | C16 | H26 | 109.5° | 109.5° |
| C14 | C16 | H27 | 109.5° | 109.5° |
| C14 | C16 | H28 | 109.4° | 109.5° |
| C39 | C38 | C37 | 119.4° | 120.4° |
| C39 | C38 | C35 | 120.6° | 119.8° |
| C38 | C39 | H51 | 119.3° | 119.9° |
| C44 | N43 | C36 | 128.2° | 125.8° |
| N43 | C44 | C37 | 130.9° | 133.1° |
| N43 | C36 | C28 | 114.3° | 110.8° |
| N43 | C36 | C29 | 113.8° | 110.8° |
| N43 | C36 | H49 | 107.9° | 110.7° |
| C44 | C37 | C38 | 119.1° | 119.9° |
| C44 | C37 | H50 | 120.5° | 120.0° |
| O20 | C18 | N13 | 124.7° | 120.0° |
| C18 | N13 | C11 | 127.4° | 120.1° |
| C18 | N13 | H25 | 116.3° | 120.0° |
| C37 | C38 | C35 | 120.0° | 119.8° |
| C38 | C37 | H50 | 120.5° | 120.1° |
| C38 | C35 | C34 | 112.4° | 109.5° |
| C38 | C35 | C30 | 112.4° | 109.6° |
| C38 | C35 | H48 | 107.7° | 109.6° |
| C28 | C36 | C29 | 106.1° | 102.8° |
| C36 | C28 | C27 | 105.5° | 104.2° |
| C36 | C28 | H20 | 110.4° | 110.5° |
| C36 | C28 | H21 | 110.5° | 110.7° |
| C28 | C36 | H49 | 107.1° | 110.8° |
| C36 | C29 | C26 | 105.2° | 104.2° |
| C36 | C29 | H37 | 110.5° | 110.5° |
| C36 | C29 | H38 | 110.5° | 110.6° |
| C29 | C36 | H49 | 107.2° | 110.8° |
| N13 | C11 | C14 | 111.9° | 109.5° |
| N13 | C11 | C10 | 106.2° | 109.5° |
| N13 | C11 | H24 | 108.9° | 109.5° |
| C11 | N13 | H25 | 116.3° | 120.0° |
| C28 | C27 | C26 | 106.3° | 106.6° |
| C27 | C28 | H20 | 110.4° | 110.5° |
| C27 | C28 | H21 | 110.4° | 110.5° |
| C28 | C27 | H35 | 110.2° | 110.1° |
| C28 | C27 | H36 | 110.3° | 110.0° |
| C17 | C14 | C11 | 111.6° | 109.5° |
| C17 | C14 | C15 | 108.5° | 109.5° |
| C14 | C17 | H10 | 109.5° | 109.5° |
| C14 | C17 | H11 | 109.5° | 109.5° |
| C14 | C17 | H12 | 109.5° | 109.5° |
| C11 | C14 | C15 | 110.6° | 109.5° |
| C14 | C11 | C10 | 114.3° | 109.5° |
| C14 | C11 | H24 | 107.6° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.4° |
| C14 | C15 | H9 | 109.4° | 109.4° |
| C11 | C10 | O12 | 119.2° | 120.0° |
| C11 | C10 | N7 | 119.3° | 120.0° |
| C10 | C11 | H24 | 107.8° | 109.4° |
| C35 | C34 | C33 | 111.4° | 109.3° |
| C34 | C35 | C30 | 109.1° | 109.1° |
| C35 | C34 | H46 | 109.0° | 109.5° |
| C35 | C34 | H47 | 109.0° | 109.5° |
| C34 | C35 | H48 | 107.5° | 109.5° |
| C34 | C33 | N32 | 111.8° | 109.5° |
| C34 | C33 | H44 | 108.9° | 109.5° |
| C34 | C33 | H45 | 108.9° | 109.5° |
| C33 | C34 | H46 | 109.0° | 109.5° |
| C33 | C34 | H47 | 109.0° | 109.5° |
| C35 | C30 | C31 | 110.8° | 109.3° |
| C35 | C30 | H39 | 109.1° | 109.5° |
| C35 | C30 | H40 | 109.1° | 109.5° |
| C30 | C35 | H48 | 107.5° | 109.5° |
| C29 | C26 | C27 | 104.7° | 106.7° |
| C29 | C26 | H18 | 110.6° | 110.0° |
| C29 | C26 | H19 | 110.6° | 110.1° |
| C26 | C29 | H37 | 110.5° | 110.5° |
| C26 | C29 | H38 | 110.5° | 110.5° |
| C27 | C26 | H18 | 110.6° | 110.1° |
| C27 | C26 | H19 | 110.6° | 110.0° |
| C26 | C27 | H35 | 110.3° | 110.0° |
| C26 | C27 | H36 | 110.2° | 110.0° |
| C33 | N32 | C31 | 110.9° | 111.2° |
| C33 | N32 | C56 | 107.3° | 111.0° |
| N32 | C33 | H44 | 108.9° | 109.4° |
| N32 | C33 | H45 | 108.9° | 109.4° |
| O12 | C10 | N7 | 121.5° | 120.0° |
| C10 | N7 | C8 | 129.7° | 125.6° |
| C10 | N7 | C6 | 118.6° | 125.7° |
| C30 | C31 | N32 | 111.7° | 109.5° |
| C31 | C30 | H39 | 109.1° | 109.5° |
| C31 | C30 | H40 | 109.1° | 109.5° |
| C30 | C31 | H41 | 108.9° | 109.5° |
| C30 | C31 | H42 | 108.9° | 109.5° |
| N7 | C8 | C9 | 103.0° | 104.9° |
| C8 | N7 | C6 | 111.7° | 108.7° |
| N7 | C8 | H5 | 111.0° | 110.3° |
| N7 | C8 | H6 | 111.1° | 110.4° |
| C8 | C9 | O3 | 110.7° | 111.0° |
| C8 | C9 | C5 | 103.1° | 101.3° |
| C9 | C8 | H5 | 111.1° | 110.3° |
| C9 | C8 | H6 | 111.1° | 110.3° |
| C8 | C9 | H23 | 111.0° | 111.0° |
| N7 | C6 | C4 | 113.7° | 109.9° |
| N7 | C6 | C5 | 103.5° | 107.3° |
| N7 | C6 | H4 | 111.0° | 110.0° |
| C31 | N32 | C56 | 108.7° | 111.0° |
| N32 | C31 | H41 | 108.9° | 109.4° |
| N32 | C31 | H42 | 108.9° | 109.4° |
| N32 | C56 | C57 | 114.5° | 109.5° |
| N32 | C56 | H57 | 108.2° | 109.5° |
| N32 | C56 | H58 | 108.2° | 109.5° |
| O3 | C9 | C5 | 108.1° | 111.0° |
| C9 | O3 | H22 | 109.5° | 114.0° |
| O3 | C9 | H23 | 112.4° | 110.9° |
| C56 | C57 | O67 | 104.9° | 109.5° |
| C56 | C57 | C73 | 110.6° | 109.5° |
| C57 | C56 | H57 | 108.2° | 109.4° |
| C57 | C56 | H58 | 108.2° | 109.5° |
| C56 | C57 | H59 | 109.0° | 109.5° |
| C9 | C5 | C6 | 103.5° | 103.1° |
| C9 | C5 | H2 | 110.9° | 110.7° |
| C9 | C5 | H3 | 110.9° | 110.7° |
| C5 | C9 | H23 | 111.0° | 111.1° |
| C4 | C6 | C5 | 108.1° | 109.9° |
| C6 | C4 | O2 | 121.8° | 120.0° |
| C6 | C4 | N1 | 114.4° | 120.0° |
| C4 | C6 | H4 | 110.3° | 109.8° |
| C6 | C5 | H2 | 110.9° | 110.7° |
| C6 | C5 | H3 | 110.9° | 110.7° |
| C5 | C6 | H4 | 110.1° | 109.9° |
| O2 | C4 | N1 | 123.8° | 120.0° |
| C4 | N1 | C65 | 122.7° | 120.0° |
| C4 | N1 | H1 | 118.7° | 120.0° |
| O67 | C57 | C73 | 113.0° | 109.5° |
| C57 | O67 | C66 | 116.3° | 114.0° |
| O67 | C57 | H59 | 110.3° | 109.4° |
| C73 | C57 | H59 | 108.9° | 109.5° |
| C57 | C73 | H71 | 109.5° | 109.4° |
| C57 | C73 | H72 | 109.5° | 109.5° |
| C57 | C73 | H73 | 109.5° | 109.4° |
| O67 | C66 | C65 | 103.1° | 109.5° |
| O67 | C66 | H65 | 111.0° | 109.5° |
| O67 | C66 | H66 | 111.0° | 109.5° |
| N1 | C65 | C66 | 110.5° | 109.4° |
| N1 | C65 | C58 | 110.8° | 109.5° |
| C65 | N1 | H1 | 118.6° | 120.0° |
| N1 | C65 | H64 | 107.2° | 109.5° |
| C66 | C65 | C58 | 114.9° | 109.4° |
| C66 | C65 | H64 | 106.5° | 109.5° |
| C65 | C66 | H65 | 111.0° | 109.4° |
| C65 | C66 | H66 | 111.1° | 109.5° |
| C65 | C58 | C63 | 120.8° | 119.9° |
| C65 | C58 | C59 | 120.8° | 119.8° |
| C58 | C65 | H64 | 106.5° | 109.5° |
| C63 | C58 | C59 | 118.4° | 120.3° |
| C58 | C63 | C62 | 121.2° | 120.2° |
| C58 | C63 | H63 | 119.4° | 119.9° |
| C58 | C59 | C60 | 121.0° | 120.1° |
| C58 | C59 | H60 | 119.5° | 120.0° |
| C63 | C62 | C61 | 120.5° | 119.8° |
| C63 | C62 | H62 | 119.7° | 120.1° |
| C62 | C63 | H63 | 119.4° | 119.9° |
| C59 | C60 | C61 | 120.6° | 119.8° |
| C60 | C59 | H60 | 119.5° | 119.9° |
| C59 | C60 | H61 | 119.7° | 120.0° |
| C62 | C61 | C60 | 118.4° | 119.8° |
| C62 | C61 | C64 | 120.7° | 120.1° |
| C61 | C62 | H62 | 119.8° | 120.1° |
| C60 | C61 | C64 | 121.0° | 120.1° |
| C61 | C60 | H61 | 119.7° | 120.1° |
| C61 | C64 | S71 | 119.5° | 126.1° |
| C61 | C64 | C68 | 130.8° | 126.1° |
| S71 | C64 | C68 | 109.7° | 107.8° |
| C64 | S71 | C70 | 88.5° | 90.3° |
| C64 | C68 | C72 | 126.6° | 122.9° |
| C64 | C68 | N69 | 114.9° | 114.2° |
| S71 | C70 | N69 | 116.1° | 110.4° |
| S71 | C70 | H67 | 122.0° | 124.8° |
| C72 | C68 | N69 | 118.4° | 122.9° |
| C68 | C72 | H68 | 109.5° | 109.4° |
| C68 | C72 | H69 | 109.4° | 109.5° |
| C68 | C72 | H70 | 109.5° | 109.5° |
| C68 | N69 | C70 | 110.8° | 117.3° |
| N69 | C70 | H67 | 122.0° | 124.8° |
| H2 | C5 | H3 | 109.5° | 110.6° |
| H5 | C8 | H6 | 109.5° | 110.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C22 | H14 | 109.5° | 115.5° |
| H15 | C24 | H16 | 109.4° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.6° |
| H18 | C26 | H19 | 109.5° | 110.0° |
| H20 | C28 | H21 | 109.5° | 110.4° |
| H26 | C16 | H27 | 109.4° | 109.4° |
| H26 | C16 | H28 | 109.5° | 109.4° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 115.6° |
| H32 | C25 | H33 | 109.4° | 109.5° |
| H32 | C25 | H34 | 109.5° | 109.5° |
| H33 | C25 | H34 | 109.5° | 109.5° |
| H35 | C27 | H36 | 109.5° | 110.1° |
| H37 | C29 | H38 | 109.4° | 110.5° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| H41 | C31 | H42 | 109.5° | 109.5° |
| H44 | C33 | H45 | 109.5° | 109.4° |
| H46 | C34 | H47 | 109.5° | 109.5° |
| H57 | C56 | H58 | 109.5° | 109.4° |
| H65 | C66 | H66 | 109.5° | 109.5° |
| H68 | C72 | H69 | 109.5° | 109.4° |
| H68 | C72 | H70 | 109.5° | 109.5° |
| H69 | C72 | H70 | 109.5° | 109.5° |
| H71 | C73 | H72 | 109.5° | 109.5° |
| H71 | C73 | H73 | 109.5° | 109.5° |
| H72 | C73 | H73 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C55 | C54 | C53 | 170.6° | 180.0° |
| BR1 | C55 | C54 | C50 | 173.6° | 179.9° |
| BR1 | C55 | C50 | C51 | 169.5° | 180.0° |
| BR1 | C55 | C50 | C46 | 9.3° | 0.1° |
| BR1 | C55 | C54 | H56 | 9.5° | 0.0° |
| C53 | C54 | C55 | H56 | 180.0° | 180.0° |
| C54 | C53 | C52 | H55 | 180.0° | 180.0° |
| C53 | C54 | C55 | C50 | 3.0° | 0.0° |
| C54 | C53 | C52 | C51 | 1.8° | 0.0° |
| C54 | C53 | C52 | H54 | 178.2° | 180.0° |
| C55 | C54 | C53 | C52 | 0.2° | 0.0° |
| C54 | C55 | C50 | C51 | 3.5° | 0.1° |
| C54 | C55 | C50 | C46 | 177.7° | 180.0° |
| C55 | C54 | C53 | H55 | 179.8° | 180.0° |
| C53 | C52 | C51 | H54 | 180.0° | 180.0° |
| C53 | C52 | C51 | C50 | 1.1° | 0.0° |
| C53 | C52 | C51 | N49 | 179.7° | 180.0° |
| C52 | C53 | C54 | H56 | 179.7° | 180.0° |
| C55 | C50 | C51 | C52 | 1.5° | 0.0° |
| C55 | C50 | C51 | C46 | 178.9° | 179.9° |
| C55 | C50 | C51 | N49 | 177.1° | 180.0° |
| C55 | C50 | C46 | O42 | 16.4° | 0.6° |
| C55 | C50 | C46 | N47 | 172.7° | 179.5° |
| C50 | C55 | C54 | H56 | 177.0° | 180.0° |
| C52 | C51 | C50 | N49 | 178.6° | 180.0° |
| C52 | C51 | C50 | C46 | 179.7° | 180.0° |
| C52 | C51 | N49 | C48 | 175.0° | 180.0° |
| C52 | C51 | N49 | C45 | 4.5° | 0.6° |
| C51 | C52 | C53 | H55 | 178.2° | 180.0° |
| C51 | C50 | C46 | O42 | 164.8° | 179.4° |
| C51 | C50 | C46 | N47 | 6.1° | 0.5° |
| C50 | C51 | N49 | C48 | 3.6° | 0.0° |
| C50 | C51 | N49 | C45 | 176.9° | 179.4° |
| C50 | C51 | C52 | H54 | 178.9° | 180.0° |
| C46 | C50 | C51 | N49 | 1.7° | 0.0° |
| C50 | C46 | O42 | N47 | 170.8° | 178.9° |
| C50 | C46 | N47 | C48 | 5.0° | 1.1° |
| C51 | N49 | C48 | C45 | 179.6° | 179.5° |
| C51 | N49 | C48 | N47 | 5.1° | 0.5° |
| C51 | N49 | C45 | C40 | 8.8° | 0.6° |
| C51 | N49 | C48 | N43 | 176.4° | 180.0° |
| C51 | N49 | C45 | C44 | 176.6° | 179.6° |
| N49 | C51 | C52 | H54 | 0.3° | 0.0° |
| O42 | C46 | N47 | C48 | 166.1° | 180.0° |
| C46 | N47 | C48 | N49 | 0.5° | 1.1° |
| C46 | N47 | C48 | N43 | 178.7° | 179.5° |
| N49 | C48 | N47 | N43 | 178.2° | 179.4° |
| C48 | N49 | C45 | C40 | 171.7° | 180.0° |
| C48 | N49 | C45 | C44 | 3.0° | 0.2° |
| N49 | C48 | N43 | C44 | 2.1° | 0.6° |
| N49 | C48 | N43 | C36 | 179.6° | 179.9° |
| C45 | N49 | C48 | N47 | 175.3° | 180.0° |
| N49 | C45 | C40 | C44 | 174.1° | 179.7° |
| N49 | C45 | C40 | C39 | 174.3° | 180.0° |
| C45 | N49 | C48 | N43 | 3.2° | 0.5° |
| N49 | C45 | C44 | N43 | 1.6° | 0.1° |
| N49 | C45 | C44 | C37 | 176.5° | 179.7° |
| N49 | C45 | C40 | H52 | 5.7° | 0.3° |
| C19 | C22 | C23 | H13 | 109.5° | 107.5° |
| C19 | C22 | C23 | H14 | 109.6° | 107.5° |
| C22 | C19 | N21 | C25 | 55.9° | 179.3° |
| C22 | C19 | C23 | N21 | 109.1° | 107.5° |
| C22 | C19 | C23 | C18 | 106.5° | 107.5° |
| C22 | C19 | N21 | C18 | 144.5° | 145.8° |
| C22 | C19 | N21 | C24 | 75.2° | 56.7° |
| C22 | C19 | C18 | O20 | 26.1° | 99.1° |
| C22 | C19 | C18 | N13 | 154.3° | 80.8° |
| C19 | C22 | H13 | H14 | 144.5° | 145.6° |
| C19 | C22 | C23 | H30 | 109.6° | 107.5° |
| C19 | C22 | C23 | H31 | 109.6° | 107.5° |
| C23 | C22 | H13 | H14 | 144.6° | 145.7° |
| C22 | C23 | H30 | H31 | 144.5° | 145.7° |
| C25 | N21 | C19 | C23 | 126.1° | 110.7° |
| C25 | N21 | C19 | C24 | 131.1° | 123.9° |
| C25 | N21 | C19 | C18 | 88.5° | 34.9° |
| C25 | N21 | C24 | H15 | 180.0° | 171.4° |
| C25 | N21 | C24 | H16 | 60.0° | 51.4° |
| C25 | N21 | C24 | H17 | 60.0° | 68.7° |
| N21 | C25 | H32 | H33 | 120.0° | 119.9° |
| N21 | C25 | H32 | H34 | 120.0° | 120.0° |
| N21 | C25 | H33 | H34 | 120.0° | 120.0° |
| N47 | C48 | N43 | C44 | 176.3° | 180.0° |
| N47 | C48 | N43 | C36 | 1.9° | 0.6° |
| C45 | C40 | C39 | H52 | 180.0° | 179.8° |
| C45 | C40 | C39 | C38 | 0.2° | 0.0° |
| C40 | C45 | C44 | N43 | 173.8° | 179.6° |
| C40 | C45 | C44 | C37 | 1.0° | 0.5° |
| C45 | C40 | C39 | H51 | 179.9° | 180.0° |
| C39 | C40 | C45 | C44 | 0.3° | 0.2° |
| C40 | C39 | C38 | H51 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 0.1° | 0.0° |
| C40 | C39 | C38 | C35 | 179.8° | 180.0° |
| C48 | N43 | C44 | C45 | 0.3° | 0.4° |
| C48 | N43 | C44 | C36 | 178.1° | 179.3° |
| C48 | N43 | C44 | C37 | 173.9° | 179.4° |
| C48 | N43 | C36 | C28 | 131.3° | 60.7° |
| C48 | N43 | C36 | C29 | 106.6° | 52.6° |
| C48 | N43 | C36 | H49 | 12.3° | 175.9° |
| C45 | C44 | N43 | C37 | 174.2° | 179.8° |
| C45 | C44 | N43 | C36 | 178.4° | 179.8° |
| C45 | C44 | C37 | C38 | 1.3° | 0.6° |
| C45 | C44 | C37 | H50 | 178.8° | 179.8° |
| C44 | C45 | C40 | H52 | 179.7° | 180.0° |
| C23 | C19 | N21 | C18 | 145.3° | 145.6° |
| C23 | C19 | N21 | C24 | 5.0° | 125.3° |
| C23 | C19 | C18 | O20 | 40.8° | 30.5° |
| C23 | C19 | C18 | N13 | 138.9° | 149.4° |
| C19 | C23 | H30 | H31 | 144.5° | 145.7° |
| N21 | C19 | C18 | O20 | 172.0° | 115.1° |
| N21 | C19 | C18 | N13 | 8.3° | 64.9° |
| N21 | C19 | C22 | H13 | 0.9° | 0.1° |
| N21 | C19 | C22 | H14 | 139.9° | 145.1° |
| C19 | N21 | C24 | H15 | 47.6° | 64.7° |
| C19 | N21 | C24 | H16 | 167.6° | 175.4° |
| C19 | N21 | C24 | H17 | 72.4° | 55.3° |
| N21 | C19 | C23 | H30 | 0.5° | 0.0° |
| N21 | C19 | C23 | H31 | 141.3° | 145.0° |
| C19 | N21 | C25 | H32 | 180.0° | 60.0° |
| C19 | N21 | C25 | H33 | 60.0° | 179.9° |
| C19 | N21 | C25 | H34 | 60.0° | 60.0° |
| C18 | C19 | N21 | C24 | 140.3° | 89.0° |
| C19 | C18 | O20 | N13 | 179.6° | 179.9° |
| C19 | C18 | N13 | C11 | 177.7° | 175.0° |
| C18 | C19 | C22 | H13 | 144.4° | 145.0° |
| C18 | C19 | C22 | H14 | 3.6° | 0.0° |
| C19 | C18 | N13 | H25 | 2.3° | 5.0° |
| C18 | C19 | C23 | H30 | 143.9° | 145.0° |
| C18 | C19 | C23 | H31 | 3.1° | 0.0° |
| N21 | C24 | H15 | H16 | 120.0° | 119.9° |
| N21 | C24 | H15 | H17 | 120.0° | 119.9° |
| N21 | C24 | H16 | H17 | 120.0° | 120.0° |
| C24 | N21 | C25 | H32 | 47.0° | 64.0° |
| C24 | N21 | C25 | H33 | 167.0° | 56.0° |
| C24 | N21 | C25 | H34 | 73.0° | 176.0° |
| C16 | C14 | C11 | N13 | 68.6° | 61.8° |
| C16 | C14 | C17 | C11 | 120.1° | 120.0° |
| C16 | C14 | C17 | C15 | 117.8° | 119.9° |
| C16 | C14 | C11 | C15 | 119.2° | 120.0° |
| C16 | C14 | C11 | C10 | 170.6° | 178.2° |
| C16 | C14 | C15 | H7 | 180.0° | 60.0° |
| C16 | C14 | C15 | H8 | 60.0° | 60.0° |
| C16 | C14 | C15 | H9 | 60.0° | 179.9° |
| C16 | C14 | C17 | H10 | 180.0° | 64.9° |
| C16 | C14 | C17 | H11 | 60.0° | 55.1° |
| C16 | C14 | C17 | H12 | 60.0° | 175.1° |
| C16 | C14 | C11 | H24 | 51.0° | 58.2° |
| C14 | C16 | H26 | H27 | 120.0° | 120.0° |
| C14 | C16 | H26 | H28 | 120.0° | 120.0° |
| C14 | C16 | H27 | H28 | 120.0° | 120.0° |
| C39 | C38 | C37 | C44 | 0.8° | 0.3° |
| C39 | C38 | C37 | C35 | 179.9° | 179.9° |
| C39 | C38 | C35 | C34 | 114.7° | 60.0° |
| C39 | C38 | C35 | C30 | 121.7° | 59.7° |
| C39 | C38 | C35 | H48 | 3.5° | 179.8° |
| C39 | C38 | C37 | H50 | 179.2° | 180.0° |
| C38 | C39 | C40 | H52 | 179.8° | 179.7° |
| N43 | C44 | C37 | C38 | 172.2° | 179.7° |
| C44 | N43 | C36 | C28 | 50.8° | 120.0° |
| C44 | N43 | C36 | C29 | 71.3° | 126.6° |
| C44 | N43 | C36 | H49 | 169.8° | 3.3° |
| N43 | C44 | C37 | H50 | 7.8° | 0.0° |
| C36 | N43 | C44 | C37 | 4.3° | 0.0° |
| N43 | C36 | C28 | C29 | 126.2° | 118.3° |
| N43 | C36 | C28 | H49 | 119.5° | 123.3° |
| N43 | C36 | C29 | H49 | 119.3° | 123.3° |
| N43 | C36 | C28 | C27 | 128.5° | 156.3° |
| N43 | C36 | C29 | C26 | 148.8° | 156.3° |
| N43 | C36 | C28 | H20 | 9.1° | 85.1° |
| N43 | C36 | C28 | H21 | 112.1° | 37.5° |
| N43 | C36 | C29 | H37 | 91.8° | 37.6° |
| N43 | C36 | C29 | H38 | 29.5° | 85.1° |
| C44 | C37 | C38 | H50 | 180.0° | 179.7° |
| C44 | C37 | C38 | C35 | 179.1° | 179.7° |
| O20 | C18 | N13 | C11 | 1.9° | 4.9° |
| O20 | C18 | N13 | H25 | 178.0° | 175.1° |
| C18 | N13 | C11 | H25 | 180.0° | 180.0° |
| C18 | N13 | C11 | C14 | 124.6° | 85.0° |
| C18 | N13 | C11 | C10 | 110.0° | 155.0° |
| C18 | N13 | C11 | H24 | 5.9° | 35.0° |
| C37 | C38 | C35 | C34 | 65.4° | 120.1° |
| C37 | C38 | C35 | C30 | 58.2° | 120.3° |
| C37 | C38 | C35 | H48 | 176.4° | 0.1° |
| C37 | C38 | C39 | H51 | 179.9° | 179.9° |
| C38 | C35 | C34 | C30 | 125.4° | 119.9° |
| C38 | C35 | C34 | H48 | 118.3° | 120.3° |
| C38 | C35 | C34 | C33 | 178.5° | 177.6° |
| C38 | C35 | C30 | H48 | 118.3° | 120.2° |
| C38 | C35 | C30 | C31 | 177.6° | 177.5° |
| C38 | C35 | C30 | H39 | 62.2° | 62.5° |
| C38 | C35 | C30 | H40 | 57.4° | 57.6° |
| C38 | C35 | C34 | H46 | 58.2° | 57.6° |
| C38 | C35 | C34 | H47 | 61.2° | 62.5° |
| C35 | C38 | C37 | H50 | 0.9° | 0.1° |
| C35 | C38 | C39 | H51 | 0.2° | 0.0° |
| C28 | C36 | C29 | H49 | 114.2° | 118.4° |
| C36 | C28 | C27 | H20 | 119.4° | 118.6° |
| C36 | C28 | C27 | H21 | 119.4° | 118.9° |
| C28 | C36 | C29 | C26 | 22.3° | 37.9° |
| C36 | C28 | C27 | C26 | 19.0° | 23.7° |
| C36 | C28 | H20 | H21 | 121.9° | 122.7° |
| C36 | C28 | C27 | H35 | 100.5° | 95.6° |
| C36 | C28 | C27 | H36 | 138.5° | 142.9° |
| C28 | C36 | C29 | H37 | 141.7° | 80.7° |
| C28 | C36 | C29 | H38 | 97.0° | 156.6° |
| C29 | C36 | C28 | C27 | 2.3° | 38.0° |
| C36 | C29 | C26 | H37 | 119.4° | 118.7° |
| C36 | C29 | C26 | H38 | 119.3° | 118.8° |
| C36 | C29 | C26 | C27 | 34.4° | 23.6° |
| C36 | C29 | C26 | H18 | 84.9° | 142.9° |
| C36 | C29 | C26 | H19 | 153.6° | 95.7° |
| C29 | C36 | C28 | H20 | 117.1° | 156.6° |
| C29 | C36 | C28 | H21 | 121.6° | 80.8° |
| C36 | C29 | H37 | H38 | 122.0° | 122.8° |
| N13 | C11 | C14 | C17 | 51.3° | 178.2° |
| N13 | C11 | C14 | C10 | 120.8° | 120.0° |
| N13 | C11 | C14 | H24 | 119.6° | 120.0° |
| N13 | C11 | C14 | C15 | 172.2° | 58.2° |
| N13 | C11 | C10 | H24 | 116.6° | 120.0° |
| N13 | C11 | C10 | O12 | 42.7° | 31.7° |
| N13 | C11 | C10 | N7 | 137.0° | 148.4° |
| C28 | C27 | C26 | C29 | 33.1° | 0.1° |
| C28 | C27 | C26 | H35 | 119.5° | 119.3° |
| C28 | C27 | C26 | H36 | 119.5° | 119.2° |
| C28 | C27 | C26 | H18 | 86.1° | 119.3° |
| C28 | C27 | C26 | H19 | 152.3° | 119.4° |
| C27 | C28 | H20 | H21 | 121.8° | 122.6° |
| C28 | C27 | H35 | H36 | 121.5° | 121.4° |
| C27 | C28 | C36 | H49 | 112.0° | 80.4° |
| C17 | C14 | C11 | C15 | 120.9° | 120.0° |
| C17 | C14 | C11 | C10 | 69.4° | 58.2° |
| C17 | C14 | C15 | H7 | 62.1° | 60.0° |
| C17 | C14 | C15 | H8 | 177.9° | 180.0° |
| C17 | C14 | C15 | H9 | 57.9° | 60.1° |
| C14 | C17 | H10 | H11 | 120.0° | 120.0° |
| C14 | C17 | H10 | H12 | 120.0° | 120.0° |
| C14 | C17 | H11 | H12 | 120.0° | 120.0° |
| C17 | C14 | C11 | H24 | 170.9° | 61.8° |
| C17 | C14 | C16 | H26 | 180.0° | 60.0° |
| C17 | C14 | C16 | H27 | 60.0° | 180.0° |
| C17 | C14 | C16 | H28 | 60.0° | 59.9° |
| C14 | C11 | C10 | H24 | 119.5° | 120.0° |
| C14 | C11 | C10 | O12 | 81.1° | 88.4° |
| C14 | C11 | C10 | N7 | 99.2° | 91.6° |
| C11 | C14 | C15 | H7 | 60.5° | 180.0° |
| C11 | C14 | C15 | H8 | 59.4° | 60.0° |
| C11 | C14 | C15 | H9 | 179.4° | 60.0° |
| C11 | C14 | C17 | H10 | 60.0° | 55.2° |
| C11 | C14 | C17 | H11 | 180.0° | 175.2° |
| C11 | C14 | C17 | H12 | 60.1° | 64.8° |
| C14 | C11 | N13 | H25 | 55.3° | 95.0° |
| C11 | C14 | C16 | H26 | 58.3° | 60.0° |
| C11 | C14 | C16 | H27 | 61.7° | 60.0° |
| C11 | C14 | C16 | H28 | 178.3° | 180.0° |
| C15 | C14 | C11 | C10 | 51.4° | 61.9° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H9 | 120.0° | 119.9° |
| C15 | C14 | C17 | H10 | 62.2° | 175.2° |
| C15 | C14 | C17 | H11 | 57.8° | 64.8° |
| C15 | C14 | C17 | H12 | 177.8° | 55.2° |
| C15 | C14 | C11 | H24 | 68.3° | 178.2° |
| C15 | C14 | C16 | H26 | 62.3° | 180.0° |
| C15 | C14 | C16 | H27 | 177.8° | 60.0° |
| C15 | C14 | C16 | H28 | 57.8° | 60.0° |
| C11 | C10 | O12 | N7 | 179.7° | 179.9° |
| C11 | C10 | N7 | C8 | 3.1° | 4.8° |
| C11 | C10 | N7 | C6 | 177.6° | 175.2° |
| C10 | C11 | N13 | H25 | 70.0° | 25.0° |
| C35 | C34 | C33 | H46 | 120.3° | 120.0° |
| C35 | C34 | C33 | H47 | 120.3° | 119.9° |
| C34 | C35 | C30 | H48 | 116.3° | 119.8° |
| C35 | C34 | C33 | N32 | 55.7° | 59.2° |
| C34 | C35 | C30 | C31 | 57.0° | 57.6° |
| C34 | C35 | C30 | H39 | 63.2° | 177.6° |
| C34 | C35 | C30 | H40 | 177.2° | 62.3° |
| C35 | C34 | C33 | H44 | 64.7° | 179.2° |
| C35 | C34 | C33 | H45 | 176.0° | 60.8° |
| C35 | C34 | H46 | H47 | 119.1° | 120.1° |
| C33 | C34 | C35 | C30 | 56.1° | 57.6° |
| C34 | C33 | N32 | H44 | 120.4° | 120.0° |
| C34 | C33 | N32 | H45 | 120.4° | 120.0° |
| C34 | C33 | N32 | C31 | 54.7° | 61.7° |
| C34 | C33 | N32 | C56 | 173.3° | 174.1° |
| C34 | C33 | H44 | H45 | 118.9° | 120.0° |
| C33 | C34 | H46 | H47 | 119.1° | 120.1° |
| C33 | C34 | C35 | H48 | 60.2° | 62.2° |
| C35 | C30 | C31 | H39 | 120.2° | 120.0° |
| C35 | C30 | C31 | H40 | 120.2° | 120.0° |
| C35 | C30 | C31 | N32 | 57.7° | 59.1° |
| C35 | C30 | H39 | H40 | 119.4° | 120.1° |
| C35 | C30 | C31 | H41 | 178.1° | 179.2° |
| C35 | C30 | C31 | H42 | 62.6° | 60.8° |
| C30 | C35 | C34 | H46 | 176.4° | 62.3° |
| C30 | C35 | C34 | H47 | 64.2° | 177.6° |
| C29 | C26 | C27 | H18 | 119.2° | 119.3° |
| C29 | C26 | C27 | H19 | 119.2° | 119.3° |
| C29 | C26 | H18 | H19 | 122.2° | 121.4° |
| C29 | C26 | C27 | H35 | 86.4° | 119.3° |
| C29 | C26 | C27 | H36 | 152.6° | 119.3° |
| C26 | C29 | H37 | H38 | 121.9° | 122.5° |
| C26 | C29 | C36 | H49 | 91.9° | 80.4° |
| C27 | C26 | H18 | H19 | 122.2° | 121.4° |
| C26 | C27 | C28 | H20 | 138.3° | 142.3° |
| C26 | C27 | C28 | H21 | 100.4° | 95.2° |
| C26 | C27 | H35 | H36 | 121.4° | 121.4° |
| C27 | C26 | C29 | H37 | 153.7° | 95.1° |
| C27 | C26 | C29 | H38 | 85.0° | 142.4° |
| C33 | N32 | C31 | C30 | 55.8° | 61.7° |
| C33 | N32 | C31 | C56 | 117.8° | 124.2° |
| C33 | N32 | C56 | C57 | 164.3° | 75.3° |
| C33 | N32 | C31 | H41 | 176.1° | 178.3° |
| C33 | N32 | C31 | H42 | 64.5° | 58.3° |
| N32 | C33 | H44 | H45 | 118.9° | 119.9° |
| N32 | C33 | C34 | H46 | 176.0° | 60.8° |
| N32 | C33 | C34 | H47 | 64.6° | 179.1° |
| C33 | N32 | C56 | H57 | 74.9° | 164.7° |
| C33 | N32 | C56 | H58 | 43.6° | 44.7° |
| O12 | C10 | N7 | C8 | 177.2° | 175.1° |
| O12 | C10 | N7 | C6 | 2.1° | 4.9° |
| O12 | C10 | C11 | H24 | 159.4° | 151.6° |
| C10 | N7 | C8 | C6 | 179.4° | 180.0° |
| C10 | N7 | C8 | C9 | 164.2° | 155.8° |
| C10 | N7 | C6 | C4 | 55.0° | 61.6° |
| C10 | N7 | C6 | C5 | 171.9° | 178.9° |
| C10 | N7 | C6 | H4 | 70.0° | 59.4° |
| C10 | N7 | C8 | H5 | 45.2° | 37.1° |
| C10 | N7 | C8 | H6 | 76.9° | 85.3° |
| N7 | C10 | C11 | H24 | 20.3° | 28.4° |
| C30 | C31 | N32 | H41 | 120.3° | 120.1° |
| C30 | C31 | N32 | H42 | 120.3° | 120.0° |
| C30 | C31 | N32 | C56 | 173.6° | 174.2° |
| C31 | C30 | H39 | H40 | 119.4° | 120.0° |
| C30 | C31 | H41 | H42 | 119.0° | 120.0° |
| C31 | C30 | C35 | H48 | 59.3° | 62.2° |
| N7 | C8 | C9 | H5 | 118.9° | 118.8° |
| N7 | C8 | C9 | H6 | 119.0° | 118.8° |
| N7 | C8 | C9 | O3 | 81.7° | 81.0° |
| N7 | C8 | C9 | C5 | 33.8° | 37.0° |
| C8 | N7 | C6 | C4 | 124.5° | 118.4° |
| C8 | N7 | C6 | C5 | 7.5° | 1.1° |
| C8 | N7 | C6 | H4 | 110.5° | 120.6° |
| N7 | C8 | H5 | H6 | 123.0° | 122.3° |
| N7 | C8 | C9 | H23 | 152.8° | 155.1° |
| C9 | C8 | N7 | C6 | 16.5° | 24.2° |
| C8 | C9 | O3 | C5 | 112.3° | 111.9° |
| C8 | C9 | O3 | H23 | 124.7° | 124.0° |
| C8 | C9 | C5 | H23 | 118.9° | 118.0° |
| C8 | C9 | C5 | C6 | 38.9° | 35.5° |
| C8 | C9 | C5 | H2 | 158.0° | 82.9° |
| C8 | C9 | C5 | H3 | 80.1° | 153.9° |
| C9 | C8 | H5 | H6 | 123.0° | 122.3° |
| C8 | C9 | O3 | H22 | 180.0° | 61.5° |
| N7 | C6 | C5 | C9 | 28.6° | 22.3° |
| N7 | C6 | C4 | C5 | 114.3° | 117.8° |
| N7 | C6 | C4 | H4 | 125.4° | 121.1° |
| N7 | C6 | C5 | H4 | 118.7° | 119.6° |
| N7 | C6 | C4 | O2 | 36.4° | 0.7° |
| N7 | C6 | C4 | N1 | 146.9° | 179.3° |
| N7 | C6 | C5 | H2 | 147.6° | 96.2° |
| N7 | C6 | C5 | H3 | 90.5° | 140.7° |
| C6 | N7 | C8 | H5 | 135.4° | 142.9° |
| C6 | N7 | C8 | H6 | 102.5° | 94.7° |
| C31 | N32 | C56 | C57 | 75.7° | 160.4° |
| N32 | C31 | C30 | H39 | 62.4° | 179.1° |
| N32 | C31 | C30 | H40 | 178.0° | 60.9° |
| N32 | C31 | H41 | H42 | 119.0° | 119.9° |
| C31 | N32 | C33 | H44 | 65.7° | 178.3° |
| C31 | N32 | C33 | H45 | 175.0° | 58.3° |
| C31 | N32 | C56 | H57 | 45.1° | 40.4° |
| C31 | N32 | C56 | H58 | 163.6° | 79.6° |
| N32 | C56 | C57 | H57 | 120.8° | 120.1° |
| N32 | C56 | C57 | H58 | 120.7° | 120.0° |
| N32 | C56 | C57 | O67 | 58.8° | 68.1° |
| N32 | C56 | C57 | C73 | 179.1° | 171.9° |
| C56 | N32 | C31 | H41 | 66.1° | 54.1° |
| C56 | N32 | C31 | H42 | 53.2° | 65.9° |
| C56 | N32 | C33 | H44 | 52.9° | 54.1° |
| C56 | N32 | C33 | H45 | 66.4° | 65.8° |
| N32 | C56 | H57 | H58 | 117.7° | 120.0° |
| N32 | C56 | C57 | H59 | 59.3° | 51.8° |
| O3 | C9 | C5 | H23 | 123.8° | 124.0° |
| O3 | C9 | C5 | C6 | 78.4° | 82.5° |
| O3 | C9 | C5 | H2 | 40.6° | 159.1° |
| O3 | C9 | C5 | H3 | 162.5° | 36.0° |
| O3 | C9 | C8 | H5 | 37.3° | 37.8° |
| O3 | C9 | C8 | H6 | 159.4° | 160.2° |
| C56 | C57 | O67 | C73 | 120.6° | 120.1° |
| C56 | C57 | O67 | H59 | 117.2° | 120.0° |
| C56 | C57 | C73 | H59 | 119.8° | 120.0° |
| C56 | C57 | O67 | C66 | 179.5° | 151.6° |
| C57 | C56 | H57 | H58 | 117.7° | 119.9° |
| C56 | C57 | C73 | H71 | 180.0° | 60.0° |
| C56 | C57 | C73 | H72 | 60.0° | 180.0° |
| C56 | C57 | C73 | H73 | 60.0° | 60.0° |
| C9 | C5 | C6 | C4 | 149.4° | 141.7° |
| C9 | C5 | C6 | H2 | 119.0° | 118.5° |
| C9 | C5 | C6 | H3 | 119.1° | 118.4° |
| C9 | C5 | H2 | H3 | 122.7° | 123.1° |
| C9 | C5 | C6 | H4 | 90.1° | 97.3° |
| C5 | C9 | C8 | H5 | 152.8° | 155.8° |
| C5 | C9 | C8 | H6 | 85.1° | 81.8° |
| C5 | C9 | O3 | H22 | 67.7° | 173.4° |
| C4 | C6 | C5 | H4 | 120.5° | 121.0° |
| C6 | C4 | O2 | N1 | 176.4° | 180.0° |
| C6 | C4 | N1 | C65 | 169.1° | 180.0° |
| C6 | C4 | N1 | H1 | 10.9° | 0.3° |
| C4 | C6 | C5 | H2 | 91.6° | 23.2° |
| C4 | C6 | C5 | H3 | 30.4° | 99.9° |
| C5 | C6 | C4 | O2 | 77.9° | 118.5° |
| C5 | C6 | C4 | N1 | 98.8° | 61.4° |
| C6 | C5 | H2 | H3 | 122.8° | 123.1° |
| C6 | C5 | C9 | H23 | 157.8° | 153.5° |
| O2 | C4 | N1 | C65 | 7.5° | 0.0° |
| O2 | C4 | N1 | H1 | 172.5° | 179.7° |
| O2 | C4 | C6 | H4 | 161.7° | 120.4° |
| C4 | N1 | C65 | H1 | 180.0° | 179.7° |
| C4 | N1 | C65 | C66 | 141.5° | 152.3° |
| C4 | N1 | C65 | C58 | 90.0° | 87.8° |
| N1 | C4 | C6 | H4 | 21.6° | 59.6° |
| C4 | N1 | C65 | H64 | 25.8° | 32.3° |
| O67 | C57 | C73 | H59 | 123.0° | 119.9° |
| C57 | O67 | C66 | C65 | 179.6° | 175.4° |
| O67 | C57 | C56 | H57 | 179.6° | 171.8° |
| O67 | C57 | C56 | H58 | 61.9° | 51.9° |
| C57 | O67 | C66 | H65 | 61.4° | 55.4° |
| C57 | O67 | C66 | H66 | 60.7° | 64.6° |
| O67 | C57 | C73 | H71 | 62.7° | 60.0° |
| O67 | C57 | C73 | H72 | 177.3° | 60.0° |
| O67 | C57 | C73 | H73 | 57.3° | 180.0° |
| C73 | C57 | O67 | C66 | 58.9° | 88.3° |
| C73 | C57 | C56 | H57 | 58.3° | 51.8° |
| C73 | C57 | C56 | H58 | 60.2° | 68.1° |
| C57 | C73 | H71 | H72 | 120.0° | 120.0° |
| C57 | C73 | H71 | H73 | 120.0° | 119.9° |
| C57 | C73 | H72 | H73 | 120.0° | 119.9° |
| O67 | C66 | C65 | N1 | 48.6° | 66.6° |
| O67 | C66 | C65 | H65 | 119.0° | 120.0° |
| O67 | C66 | C65 | H66 | 119.0° | 120.1° |
| O67 | C66 | C65 | C58 | 174.9° | 53.4° |
| C66 | O67 | C57 | H59 | 63.3° | 31.7° |
| O67 | C66 | C65 | H64 | 67.4° | 173.4° |
| O67 | C66 | H65 | H66 | 123.0° | 120.0° |
| N1 | C65 | C66 | C58 | 126.2° | 120.0° |
| N1 | C65 | C66 | H64 | 116.1° | 120.0° |
| N1 | C65 | C58 | H64 | 116.3° | 120.0° |
| N1 | C65 | C58 | C63 | 18.3° | 140.0° |
| N1 | C65 | C58 | C59 | 162.7° | 39.7° |
| N1 | C65 | C66 | H65 | 167.6° | 173.4° |
| N1 | C65 | C66 | H66 | 70.3° | 53.5° |
| C66 | C65 | C58 | H64 | 117.7° | 120.0° |
| C66 | C65 | C58 | C63 | 107.7° | 100.1° |
| C66 | C65 | C58 | C59 | 71.3° | 80.3° |
| C66 | C65 | N1 | H1 | 38.5° | 27.4° |
| C65 | C66 | H65 | H66 | 123.0° | 120.0° |
| C65 | C58 | C63 | C59 | 179.1° | 179.6° |
| C65 | C58 | C63 | C62 | 177.4° | 179.7° |
| C65 | C58 | C59 | C60 | 177.3° | 179.7° |
| C58 | C65 | N1 | H1 | 89.9° | 92.5° |
| C65 | C58 | C59 | H60 | 2.7° | 0.4° |
| C65 | C58 | C63 | H63 | 2.6° | 0.4° |
| C58 | C65 | C66 | H65 | 66.2° | 66.6° |
| C58 | C65 | C66 | H66 | 55.9° | 173.5° |
| C58 | C63 | C62 | H63 | 180.0° | 179.9° |
| C63 | C58 | C59 | C60 | 1.8° | 0.0° |
| C58 | C63 | C62 | C61 | 0.3° | 0.1° |
| C63 | C58 | C59 | H60 | 178.2° | 180.0° |
| C58 | C63 | C62 | H62 | 179.7° | 180.0° |
| C63 | C58 | C65 | H64 | 134.6° | 19.9° |
| C59 | C58 | C63 | C62 | 1.6° | 0.1° |
| C58 | C59 | C60 | H60 | 180.0° | 180.0° |
| C58 | C59 | C60 | C61 | 0.6° | 0.0° |
| C58 | C59 | C60 | H61 | 179.3° | 180.0° |
| C59 | C58 | C63 | H63 | 178.4° | 180.0° |
| C59 | C58 | C65 | H64 | 46.4° | 159.7° |
| C63 | C62 | C61 | H62 | 180.0° | 179.9° |
| C63 | C62 | C61 | C60 | 0.8° | 0.0° |
| C63 | C62 | C61 | C64 | 179.3° | 180.0° |
| C59 | C60 | C61 | C62 | 0.7° | 0.0° |
| C59 | C60 | C61 | H61 | 180.0° | 179.9° |
| C59 | C60 | C61 | C64 | 179.5° | 179.9° |
| C62 | C61 | C60 | C64 | 179.8° | 180.0° |
| C62 | C61 | C64 | S71 | 39.1° | 130.9° |
| C62 | C61 | C64 | C68 | 141.7° | 48.7° |
| C62 | C61 | C60 | H61 | 179.3° | 180.0° |
| C61 | C62 | C63 | H63 | 179.7° | 180.0° |
| C60 | C61 | C64 | S71 | 140.8° | 49.1° |
| C60 | C61 | C64 | C68 | 38.5° | 131.3° |
| C61 | C60 | C59 | H60 | 179.3° | 179.9° |
| C60 | C61 | C62 | H62 | 179.2° | 180.0° |
| C61 | C64 | S71 | C68 | 179.4° | 179.7° |
| C61 | C64 | S71 | C70 | 179.3° | 179.9° |
| C61 | C64 | C68 | C72 | 1.7° | 0.1° |
| C61 | C64 | C68 | N69 | 179.7° | 180.0° |
| C64 | C61 | C60 | H61 | 0.5° | 0.0° |
| C64 | C61 | C62 | H62 | 0.7° | 0.1° |
| S71 | C64 | C68 | C72 | 179.0° | 179.8° |
| S71 | C64 | C68 | N69 | 0.4° | 0.3° |
| C64 | S71 | C70 | N69 | 0.6° | 0.4° |
| C64 | S71 | C70 | H67 | 179.4° | 180.0° |
| C68 | C64 | S71 | C70 | 0.1° | 0.4° |
| C64 | C68 | C72 | N69 | 178.6° | 179.9° |
| C64 | C68 | N69 | C70 | 0.8° | 0.0° |
| C64 | C68 | C72 | H68 | 178.6° | 84.8° |
| C64 | C68 | C72 | H69 | 61.4° | 155.3° |
| C64 | C68 | C72 | H70 | 58.6° | 35.3° |
| S71 | C70 | N69 | C68 | 0.9° | 0.3° |
| S71 | C70 | N69 | H67 | 180.0° | 179.7° |
| C72 | C68 | N69 | C70 | 179.6° | 179.9° |
| C68 | C72 | H68 | H69 | 120.0° | 120.0° |
| C68 | C72 | H68 | H70 | 120.0° | 120.0° |
| C68 | C72 | H69 | H70 | 120.0° | 120.0° |
| C68 | N69 | C70 | H67 | 179.1° | 180.0° |
| N69 | C68 | C72 | H68 | 0.0° | 95.3° |
| N69 | C68 | C72 | H69 | 120.0° | 24.6° |
| N69 | C68 | C72 | H70 | 120.0° | 144.7° |
| H1 | N1 | C65 | H64 | 154.2° | 147.4° |
| H2 | C5 | C6 | H4 | 28.9° | 144.2° |
| H2 | C5 | C9 | H23 | 83.1° | 35.1° |
| H3 | C5 | C6 | H4 | 150.9° | 21.2° |
| H3 | C5 | C9 | H23 | 38.8° | 88.0° |
| H5 | C8 | C9 | H23 | 88.3° | 86.1° |
| H6 | C8 | C9 | H23 | 33.8° | 36.3° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C22 | C23 | H30 | 0.0° | 0.0° |
| H13 | C22 | C23 | H31 | 140.8° | 145.0° |
| H14 | C22 | C23 | H30 | 140.9° | 145.1° |
| H14 | C22 | C23 | H31 | 0.1° | 0.0° |
| H15 | C24 | H16 | H17 | 120.0° | 120.1° |
| H18 | C26 | C27 | H35 | 154.4° | 121.4° |
| H18 | C26 | C27 | H36 | 33.4° | 0.1° |
| H18 | C26 | C29 | H37 | 34.5° | 24.3° |
| H18 | C26 | C29 | H38 | 155.8° | 98.2° |
| H19 | C26 | C27 | H35 | 32.8° | 0.1° |
| H19 | C26 | C27 | H36 | 88.2° | 121.4° |
| H19 | C26 | C29 | H37 | 87.1° | 145.6° |
| H19 | C26 | C29 | H38 | 34.3° | 23.1° |
| H20 | C28 | C27 | H35 | 18.8° | 23.0° |
| H20 | C28 | C27 | H36 | 102.2° | 98.5° |
| H20 | C28 | C36 | H49 | 128.6° | 38.2° |
| H21 | C28 | C27 | H35 | 140.1° | 145.5° |
| H21 | C28 | C27 | H36 | 19.1° | 24.0° |
| H21 | C28 | C36 | H49 | 7.3° | 160.8° |
| H22 | O3 | C9 | H23 | 55.2° | 62.5° |
| H24 | C11 | N13 | H25 | 174.1° | 145.0° |
| H26 | C16 | H27 | H28 | 120.0° | 120.0° |
| H32 | C25 | H33 | H34 | 120.0° | 120.0° |
| H37 | C29 | C36 | H49 | 27.4° | 160.9° |
| H38 | C29 | C36 | H49 | 148.7° | 38.3° |
| H39 | C30 | C31 | H41 | 57.9° | 60.9° |
| H39 | C30 | C31 | H42 | 177.2° | 59.2° |
| H39 | C30 | C35 | H48 | 179.5° | 57.7° |
| H40 | C30 | C31 | H41 | 61.7° | 59.2° |
| H40 | C30 | C31 | H42 | 57.6° | 179.2° |
| H40 | C30 | C35 | H48 | 60.9° | 177.8° |
| H44 | C33 | C34 | H46 | 55.6° | 59.2° |
| H44 | C33 | C34 | H47 | 175.0° | 60.9° |
| H45 | C33 | C34 | H46 | 63.7° | 179.2° |
| H45 | C33 | C34 | H47 | 55.7° | 59.1° |
| H46 | C34 | C35 | H48 | 60.1° | 177.9° |
| H47 | C34 | C35 | H48 | 179.5° | 57.7° |
| H51 | C39 | C40 | H52 | 0.2° | 0.2° |
| H54 | C52 | C53 | H55 | 1.8° | 0.0° |
| H55 | C53 | C54 | H56 | 0.3° | 0.0° |
| H57 | C56 | C57 | H59 | 61.5° | 68.2° |
| H58 | C56 | C57 | H59 | 179.9° | 171.8° |
| H59 | C57 | C73 | H71 | 60.2° | 180.0° |
| H59 | C57 | C73 | H72 | 59.8° | 59.9° |
| H59 | C57 | C73 | H73 | 179.8° | 60.0° |
| H60 | C59 | C60 | H61 | 0.7° | 0.0° |
| H62 | C62 | C63 | H63 | 0.3° | 0.1° |
| H64 | C65 | C66 | H65 | 51.5° | 53.4° |
| H64 | C65 | C66 | H66 | 173.6° | 66.6° |
| H68 | C72 | H69 | H70 | 120.0° | 120.0° |
| H71 | C73 | H72 | H73 | 120.0° | 120.1° |
