A1J2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C43 | N44 | doub | 1.31Å | 1.33Å | Aromatic |
| C43 | C42 | sing | 1.41Å | 1.41Å | Aromatic |
| N44 | N45 | sing | 1.40Å | 1.34Å | Aromatic |
| N41 | C37 | doub | 1.31Å | 1.32Å | Aromatic |
| N41 | C40 | sing | 1.35Å | 1.39Å | Aromatic |
| C37 | N38 | sing | 1.35Å | 1.34Å | Aromatic |
| C59 | N60 | doub | 1.31Å | 1.31Å | Aromatic |
| C59 | C58 | sing | 1.40Å | 1.42Å | Aromatic |
| C42 | C40 | sing | 1.48Å | 1.46Å | |
| C42 | C46 | doub | 1.37Å | 1.35Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| N45 | C46 | sing | 1.35Å | 1.36Å | Aromatic |
| N45 | C47 | sing | 1.47Å | 1.44Å | |
| N60 | N61 | sing | 1.40Å | 1.35Å | Aromatic |
| C57 | C58 | sing | 1.51Å | 1.50Å | |
| C57 | C56 | sing | 1.53Å | 1.52Å | |
| N38 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| N38 | C56 | sing | 1.47Å | 1.45Å | |
| C58 | C62 | doub | 1.35Å | 1.36Å | Aromatic |
| C39 | C48 | sing | 1.47Å | 1.45Å | |
| N61 | C62 | sing | 1.35Å | 1.37Å | Aromatic |
| N61 | C127 | sing | 1.47Å | 1.44Å | |
| C53 | C48 | doub | 1.40Å | 1.41Å | Aromatic |
| C53 | C52 | sing | 1.36Å | 1.41Å | Aromatic |
| C48 | C49 | sing | 1.40Å | 1.43Å | Aromatic |
| C127 | C124 | sing | 1.53Å | 1.52Å | |
| C52 | C51 | doub | 1.40Å | 1.43Å | Aromatic |
| C124 | C123 | sing | 1.53Å | 1.52Å | |
| C49 | C50 | doub | 1.36Å | 1.42Å | Aromatic |
| C51 | C50 | sing | 1.40Å | 1.41Å | Aromatic |
| C51 | C54 | sing | 1.43Å | 1.45Å | |
| C123 | C118 | sing | 1.53Å | 1.53Å | |
| C54 | N55 | trip | 1.14Å | 1.15Å | |
| C118 | C115 | sing | 1.53Å | 1.53Å | |
| C115 | C114 | sing | 1.53Å | 1.53Å | |
| C114 | C111 | sing | 1.53Å | 1.54Å | |
| C111 | O36 | sing | 1.43Å | 1.41Å | |
| O36 | C12 | sing | 1.36Å | 1.38Å | |
| C107 | C27 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | C18 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | N9 | sing | 1.46Å | 1.44Å | |
| C34 | C27 | sing | 1.53Å | 1.54Å | |
| C11 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | C35 | sing | 1.53Å | 1.54Å | |
| C27 | C25 | sing | 1.53Å | 1.58Å | |
| C18 | N19 | sing | 1.32Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| O8 | C7 | doub | 1.21Å | 1.22Å | |
| C14 | C17 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| N19 | C20 | doub | 1.29Å | 1.31Å | Aromatic |
| C17 | S21 | sing | 1.76Å | 1.74Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.33Å | |
| O24 | C23 | doub | 1.21Å | 1.22Å | |
| C7 | C2 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| N26 | C25 | sing | 1.46Å | 1.46Å | |
| N26 | C28 | sing | 1.35Å | 1.34Å | |
| C20 | S21 | sing | 1.71Å | 1.74Å | Aromatic |
| F33 | C30 | sing | 1.40Å | 1.39Å | |
| C25 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | N3 | sing | 1.35Å | 1.36Å | |
| C30 | C28 | sing | 1.51Å | 1.49Å | |
| C30 | C32 | sing | 1.53Å | 1.51Å | |
| N3 | C2 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| C28 | O29 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C1 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | O6 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| C34 | H22 | sing | 1.09Å | 1.10Å | |
| C34 | H23 | sing | 1.09Å | 1.10Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H27 | sing | 1.08Å | 1.08Å | |
| C43 | H28 | sing | 1.08Å | 1.08Å | |
| C46 | H29 | sing | 1.08Å | 1.08Å | |
| C47 | H30 | sing | 1.09Å | 1.10Å | |
| C47 | H31 | sing | 1.09Å | 1.10Å | |
| C47 | H32 | sing | 1.09Å | 1.10Å | |
| C49 | H33 | sing | 1.08Å | 1.08Å | |
| C50 | H34 | sing | 1.08Å | 1.08Å | |
| C52 | H35 | sing | 1.08Å | 1.08Å | |
| C53 | H36 | sing | 1.08Å | 1.08Å | |
| C56 | H37 | sing | 1.09Å | 1.10Å | |
| C56 | H38 | sing | 1.09Å | 1.10Å | |
| C57 | H39 | sing | 1.09Å | 1.10Å | |
| C57 | H40 | sing | 1.09Å | 1.10Å | |
| C59 | H41 | sing | 1.08Å | 1.08Å | |
| C62 | H42 | sing | 1.08Å | 1.08Å | |
| N26 | H43 | sing | 0.97Å | 1.00Å | |
| N9 | H44 | sing | 0.97Å | 1.00Å | |
| O6 | H45 | sing | 0.97Å | 0.95Å | |
| C107 | H46 | sing | 1.09Å | 1.10Å | |
| C107 | H47 | sing | 1.09Å | 1.10Å | |
| C107 | H48 | sing | 1.09Å | 1.10Å | |
| C111 | H49 | sing | 1.09Å | 1.10Å | |
| C111 | H50 | sing | 1.09Å | 1.10Å | |
| C114 | H51 | sing | 1.09Å | 1.10Å | |
| C114 | H52 | sing | 1.09Å | 1.10Å | |
| C115 | H53 | sing | 1.09Å | 1.10Å | |
| C115 | H54 | sing | 1.09Å | 1.10Å | |
| C118 | H55 | sing | 1.09Å | 1.10Å | |
| C118 | H56 | sing | 1.09Å | 1.10Å | |
| C123 | H57 | sing | 1.09Å | 1.10Å | |
| C123 | H58 | sing | 1.09Å | 1.10Å | |
| C124 | H59 | sing | 1.09Å | 1.10Å | |
| C124 | H60 | sing | 1.09Å | 1.10Å | |
| C127 | H61 | sing | 1.09Å | 1.10Å | |
| C127 | H62 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N44 | C43 | C42 | 111.5° | 108.1° |
| C43 | N44 | N45 | 104.9° | 108.6° |
| N44 | C43 | H28 | 124.3° | 126.0° |
| C43 | C42 | C40 | 126.8° | 126.2° |
| C43 | C42 | C46 | 104.5° | 107.5° |
| C42 | C43 | H28 | 124.3° | 125.9° |
| N44 | N45 | C46 | 111.7° | 108.2° |
| N44 | N45 | C47 | 121.3° | 125.9° |
| C37 | N41 | C40 | 104.5° | 109.6° |
| N41 | C37 | N38 | 114.5° | 109.5° |
| N41 | C37 | H27 | 122.8° | 125.2° |
| N41 | C40 | C42 | 119.6° | 126.3° |
| N41 | C40 | C39 | 108.9° | 107.4° |
| C37 | N38 | C39 | 105.3° | 107.3° |
| C37 | N38 | C56 | 125.0° | 126.3° |
| N38 | C37 | H27 | 122.8° | 125.2° |
| N60 | C59 | C58 | 112.8° | 108.2° |
| C59 | N60 | N61 | 104.1° | 108.2° |
| N60 | C59 | H41 | 123.6° | 125.8° |
| C59 | C58 | C57 | 127.0° | 126.0° |
| C59 | C58 | C62 | 103.8° | 107.9° |
| C58 | C59 | H41 | 123.6° | 125.9° |
| C40 | C42 | C46 | 128.7° | 126.2° |
| C42 | C40 | C39 | 131.5° | 126.3° |
| C42 | C46 | N45 | 107.4° | 107.6° |
| C42 | C46 | H29 | 126.3° | 126.2° |
| C40 | C39 | N38 | 106.9° | 106.1° |
| C40 | C39 | C48 | 127.1° | 127.0° |
| C46 | N45 | C47 | 127.0° | 125.9° |
| N45 | C46 | H29 | 126.3° | 126.2° |
| N45 | C47 | H30 | 109.5° | 109.4° |
| N45 | C47 | H31 | 109.4° | 109.5° |
| N45 | C47 | H32 | 109.5° | 109.5° |
| N60 | N61 | C62 | 112.4° | 107.9° |
| N60 | N61 | C127 | 120.7° | 126.1° |
| C58 | C57 | C56 | 113.2° | 109.5° |
| C57 | C58 | C62 | 129.2° | 126.1° |
| C58 | C57 | H39 | 108.5° | 109.4° |
| C58 | C57 | H40 | 108.5° | 109.5° |
| C57 | C56 | N38 | 111.5° | 109.5° |
| C57 | C56 | H37 | 109.0° | 109.5° |
| C57 | C56 | H38 | 108.9° | 109.5° |
| C56 | C57 | H39 | 108.5° | 109.5° |
| C56 | C57 | H40 | 108.5° | 109.5° |
| C39 | N38 | C56 | 129.7° | 126.4° |
| N38 | C39 | C48 | 126.0° | 126.9° |
| N38 | C56 | H37 | 108.9° | 109.4° |
| N38 | C56 | H38 | 108.9° | 109.4° |
| C58 | C62 | N61 | 106.9° | 107.7° |
| C58 | C62 | H42 | 126.5° | 126.1° |
| C39 | C48 | C53 | 118.0° | 120.0° |
| C39 | C48 | C49 | 121.9° | 120.0° |
| C62 | N61 | C127 | 126.9° | 126.0° |
| N61 | C62 | H42 | 126.6° | 126.1° |
| N61 | C127 | C124 | 107.0° | 109.5° |
| N61 | C127 | H61 | 110.1° | 109.4° |
| N61 | C127 | H62 | 110.1° | 109.4° |
| C48 | C53 | C52 | 119.2° | 120.0° |
| C53 | C48 | C49 | 119.9° | 120.0° |
| C48 | C53 | H36 | 120.4° | 120.0° |
| C53 | C52 | C51 | 121.0° | 120.0° |
| C53 | C52 | H35 | 119.5° | 120.0° |
| C52 | C53 | H36 | 120.4° | 120.0° |
| C48 | C49 | C50 | 121.0° | 120.0° |
| C48 | C49 | H33 | 119.5° | 120.0° |
| C127 | C124 | C123 | 113.0° | 109.5° |
| C127 | C124 | H59 | 108.6° | 109.5° |
| C127 | C124 | H60 | 108.6° | 109.5° |
| C124 | C127 | H61 | 110.1° | 109.5° |
| C124 | C127 | H62 | 110.1° | 109.6° |
| C52 | C51 | C50 | 120.4° | 120.0° |
| C52 | C51 | C54 | 115.5° | 120.0° |
| C51 | C52 | H35 | 119.5° | 120.0° |
| C124 | C123 | C118 | 112.9° | 109.5° |
| C124 | C123 | H57 | 108.6° | 109.4° |
| C124 | C123 | H58 | 108.6° | 109.5° |
| C123 | C124 | H59 | 108.6° | 109.5° |
| C123 | C124 | H60 | 108.6° | 109.5° |
| C49 | C50 | C51 | 118.5° | 120.0° |
| C50 | C49 | H33 | 119.5° | 120.0° |
| C49 | C50 | H34 | 120.7° | 120.0° |
| C50 | C51 | C54 | 124.1° | 120.0° |
| C51 | C50 | H34 | 120.8° | 120.0° |
| C51 | C54 | N55 | 173.8° | 179.9° |
| C123 | C118 | C115 | 116.0° | 109.4° |
| C123 | C118 | H55 | 107.8° | 109.5° |
| C123 | C118 | H56 | 107.9° | 109.5° |
| C118 | C123 | H57 | 108.6° | 109.5° |
| C118 | C123 | H58 | 108.6° | 109.5° |
| C118 | C115 | C114 | 111.3° | 109.4° |
| C118 | C115 | H53 | 109.0° | 109.5° |
| C118 | C115 | H54 | 109.0° | 109.5° |
| C115 | C118 | H55 | 107.8° | 109.5° |
| C115 | C118 | H56 | 107.8° | 109.5° |
| C115 | C114 | C111 | 111.7° | 109.5° |
| C115 | C114 | H51 | 108.9° | 109.5° |
| C115 | C114 | H52 | 108.9° | 109.5° |
| C114 | C115 | H53 | 109.0° | 109.5° |
| C114 | C115 | H54 | 109.0° | 109.5° |
| C114 | C111 | O36 | 108.8° | 109.5° |
| C114 | C111 | H49 | 109.6° | 109.5° |
| C114 | C111 | H50 | 109.6° | 109.5° |
| C111 | C114 | H51 | 108.9° | 109.5° |
| C111 | C114 | H52 | 108.9° | 109.5° |
| C111 | O36 | C12 | 125.5° | 117.1° |
| O36 | C111 | H49 | 109.6° | 109.5° |
| O36 | C111 | H50 | 109.7° | 109.4° |
| O36 | C12 | C13 | 125.3° | 120.0° |
| O36 | C12 | C11 | 115.1° | 120.0° |
| C107 | C27 | C34 | 106.3° | 109.5° |
| C107 | C27 | C35 | 108.5° | 109.5° |
| C107 | C27 | C25 | 115.8° | 109.5° |
| C27 | C107 | H46 | 109.5° | 109.5° |
| C27 | C107 | H47 | 109.4° | 109.5° |
| C27 | C107 | H48 | 109.5° | 109.5° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C13 | C14 | 122.0° | 119.8° |
| C12 | C13 | H9 | 119.0° | 120.1° |
| C12 | C11 | C10 | 118.4° | 119.9° |
| C12 | C11 | C16 | 118.6° | 120.2° |
| C13 | C14 | C17 | 121.2° | 120.2° |
| C13 | C14 | C15 | 117.4° | 119.7° |
| C14 | C13 | H9 | 119.0° | 120.1° |
| C22 | C18 | N19 | 115.4° | 122.9° |
| C22 | C18 | C17 | 130.1° | 122.9° |
| C18 | C22 | H13 | 109.5° | 109.5° |
| C18 | C22 | H14 | 109.5° | 109.5° |
| C18 | C22 | H15 | 109.5° | 109.5° |
| C11 | C10 | N9 | 113.8° | 109.4° |
| C10 | C11 | C16 | 123.0° | 119.9° |
| C11 | C10 | H7 | 108.4° | 109.5° |
| C11 | C10 | H8 | 108.4° | 109.5° |
| C10 | N9 | C7 | 126.3° | 120.0° |
| N9 | C10 | H7 | 108.4° | 109.4° |
| N9 | C10 | H8 | 108.4° | 109.5° |
| C10 | N9 | H44 | 116.9° | 120.0° |
| C34 | C27 | C35 | 103.7° | 109.4° |
| C34 | C27 | C25 | 113.0° | 109.5° |
| C27 | C34 | H21 | 109.5° | 109.5° |
| C27 | C34 | H22 | 109.5° | 109.5° |
| C27 | C34 | H23 | 109.5° | 109.4° |
| C11 | C16 | C15 | 121.0° | 120.2° |
| C11 | C16 | H11 | 119.5° | 119.9° |
| C35 | C27 | C25 | 108.8° | 109.5° |
| C27 | C35 | H24 | 109.5° | 109.5° |
| C27 | C35 | H25 | 109.5° | 109.5° |
| C27 | C35 | H26 | 109.4° | 109.5° |
| C27 | C25 | N26 | 109.1° | 109.5° |
| C27 | C25 | C23 | 113.1° | 109.4° |
| C27 | C25 | H16 | 107.5° | 109.5° |
| N19 | C18 | C17 | 114.5° | 114.2° |
| C18 | N19 | C20 | 112.1° | 117.3° |
| C18 | C17 | C14 | 130.4° | 126.0° |
| C18 | C17 | S21 | 109.7° | 107.8° |
| O8 | C7 | N9 | 124.0° | 120.0° |
| O8 | C7 | C2 | 118.7° | 119.9° |
| C17 | C14 | C15 | 121.3° | 120.1° |
| C14 | C17 | S21 | 119.8° | 126.1° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C14 | C15 | H10 | 119.3° | 120.0° |
| N19 | C20 | S21 | 113.8° | 110.4° |
| N19 | C20 | H12 | 123.1° | 124.8° |
| C17 | S21 | C20 | 89.8° | 90.3° |
| N9 | C7 | C2 | 117.3° | 120.0° |
| C7 | N9 | H44 | 116.8° | 120.0° |
| O24 | C23 | C25 | 116.5° | 120.0° |
| O24 | C23 | N3 | 121.6° | 120.1° |
| C7 | C2 | N3 | 111.8° | 110.1° |
| C7 | C2 | C1 | 108.0° | 109.9° |
| C7 | C2 | H3 | 110.3° | 109.9° |
| C16 | C15 | H10 | 119.3° | 120.0° |
| C15 | C16 | H11 | 119.5° | 119.9° |
| C30 | C31 | C32 | 59.7° | 60.0° |
| C31 | C30 | F33 | 121.0° | 117.5° |
| C31 | C30 | C28 | 118.5° | 117.5° |
| C31 | C30 | C32 | 59.9° | 60.0° |
| C30 | C31 | H17 | 120.1° | 117.5° |
| C30 | C31 | H18 | 120.0° | 117.5° |
| C31 | C32 | C30 | 60.4° | 60.0° |
| C32 | C31 | H17 | 120.1° | 117.5° |
| C32 | C31 | H18 | 120.0° | 117.6° |
| C31 | C32 | H19 | 119.9° | 117.5° |
| C31 | C32 | H20 | 119.9° | 117.6° |
| C25 | N26 | C28 | 128.8° | 120.0° |
| N26 | C25 | C23 | 110.1° | 109.5° |
| N26 | C25 | H16 | 109.0° | 109.5° |
| C25 | N26 | H43 | 115.6° | 120.0° |
| N26 | C28 | C30 | 111.7° | 120.0° |
| N26 | C28 | O29 | 125.0° | 120.0° |
| C28 | N26 | H43 | 115.5° | 120.0° |
| S21 | C20 | H12 | 123.1° | 124.8° |
| F33 | C30 | C28 | 110.0° | 115.6° |
| F33 | C30 | C32 | 117.7° | 117.5° |
| C25 | C23 | N3 | 121.8° | 120.0° |
| C23 | C25 | H16 | 108.0° | 109.5° |
| C23 | N3 | C2 | 121.6° | 125.6° |
| C23 | N3 | C4 | 130.0° | 125.7° |
| C28 | C30 | C32 | 122.0° | 117.5° |
| C30 | C28 | O29 | 123.2° | 120.0° |
| C30 | C32 | H19 | 119.9° | 117.5° |
| C30 | C32 | H20 | 119.9° | 117.5° |
| C2 | N3 | C4 | 108.4° | 108.7° |
| N3 | C2 | C1 | 105.2° | 107.3° |
| N3 | C2 | H3 | 111.2° | 109.9° |
| N3 | C4 | C5 | 103.1° | 104.8° |
| N3 | C4 | H4 | 111.0° | 110.4° |
| N3 | C4 | H5 | 111.0° | 110.4° |
| C2 | C1 | C5 | 104.4° | 102.9° |
| C2 | C1 | H1 | 110.8° | 110.7° |
| C2 | C1 | H2 | 110.7° | 110.9° |
| C1 | C2 | H3 | 110.2° | 109.8° |
| C4 | C5 | C1 | 101.2° | 101.6° |
| C4 | C5 | O6 | 113.7° | 111.0° |
| C5 | C4 | H4 | 111.0° | 110.4° |
| C5 | C4 | H5 | 111.0° | 110.3° |
| C4 | C5 | H6 | 109.4° | 111.0° |
| C1 | C5 | O6 | 111.4° | 111.0° |
| C5 | C1 | H1 | 110.7° | 110.8° |
| C5 | C1 | H2 | 110.8° | 110.7° |
| C1 | C5 | H6 | 109.6° | 111.0° |
| O6 | C5 | H6 | 111.0° | 110.9° |
| C5 | O6 | H45 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 110.6° |
| H4 | C4 | H5 | 109.5° | 110.3° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H15 | 109.4° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.5° | 115.5° |
| H19 | C32 | H20 | 109.5° | 115.5° |
| H21 | C34 | H22 | 109.5° | 109.5° |
| H21 | C34 | H23 | 109.4° | 109.5° |
| H22 | C34 | H23 | 109.5° | 109.4° |
| H24 | C35 | H25 | 109.5° | 109.4° |
| H24 | C35 | H26 | 109.5° | 109.5° |
| H25 | C35 | H26 | 109.5° | 109.5° |
| H30 | C47 | H31 | 109.5° | 109.5° |
| H30 | C47 | H32 | 109.4° | 109.5° |
| H31 | C47 | H32 | 109.5° | 109.5° |
| H37 | C56 | H38 | 109.5° | 109.5° |
| H39 | C57 | H40 | 109.4° | 109.5° |
| H46 | C107 | H47 | 109.5° | 109.4° |
| H46 | C107 | H48 | 109.5° | 109.4° |
| H47 | C107 | H48 | 109.5° | 109.5° |
| H49 | C111 | H50 | 109.4° | 109.4° |
| H51 | C114 | H52 | 109.5° | 109.5° |
| H53 | C115 | H54 | 109.5° | 109.5° |
| H55 | C118 | H56 | 109.5° | 109.5° |
| H57 | C123 | H58 | 109.5° | 109.5° |
| H59 | C124 | H60 | 109.5° | 109.4° |
| H61 | C127 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N44 | C43 | C42 | H28 | 180.0° | 180.0° |
| N44 | C43 | C42 | C40 | 179.8° | 180.0° |
| N44 | C43 | C42 | C46 | 0.0° | 0.2° |
| C43 | N44 | N45 | C46 | 0.0° | 0.0° |
| C43 | N44 | N45 | C47 | 179.3° | 180.0° |
| C42 | C43 | N44 | N45 | 0.0° | 0.1° |
| C43 | C42 | C40 | N41 | 14.5° | 145.3° |
| C43 | C42 | C40 | C46 | 179.8° | 179.7° |
| C43 | C42 | C40 | C39 | 164.9° | 34.7° |
| C43 | C42 | C46 | N45 | 0.0° | 0.2° |
| C43 | C42 | C46 | H29 | 180.0° | 179.7° |
| N44 | N45 | C46 | C42 | 0.0° | 0.2° |
| N44 | N45 | C46 | C47 | 179.2° | 180.0° |
| N45 | N44 | C43 | H28 | 180.0° | 179.9° |
| N44 | N45 | C46 | H29 | 180.0° | 179.8° |
| N44 | N45 | C47 | H30 | 0.0° | 90.0° |
| N44 | N45 | C47 | H31 | 120.0° | 150.0° |
| N44 | N45 | C47 | H32 | 120.0° | 30.0° |
| N41 | C37 | N38 | H27 | 180.0° | 179.8° |
| C37 | N41 | C40 | C42 | 179.3° | 179.7° |
| C37 | N41 | C40 | C39 | 0.2° | 0.3° |
| N41 | C37 | N38 | C39 | 0.3° | 0.2° |
| N41 | C37 | N38 | C56 | 179.8° | 179.8° |
| C40 | N41 | C37 | N38 | 0.3° | 0.0° |
| N41 | C40 | C42 | C39 | 179.4° | 180.0° |
| N41 | C40 | C42 | C46 | 165.3° | 35.0° |
| N41 | C40 | C39 | N38 | 0.1° | 0.4° |
| N41 | C40 | C39 | C48 | 178.7° | 180.0° |
| C40 | N41 | C37 | H27 | 179.7° | 179.8° |
| C37 | N38 | C39 | C40 | 0.1° | 0.4° |
| C37 | N38 | C56 | C57 | 87.4° | 78.6° |
| C37 | N38 | C39 | C56 | 179.9° | 180.0° |
| C37 | N38 | C39 | C48 | 178.9° | 180.0° |
| C37 | N38 | C56 | H37 | 32.9° | 161.3° |
| C37 | N38 | C56 | H38 | 152.3° | 41.4° |
| N60 | C59 | C58 | H41 | 180.0° | 179.9° |
| N60 | C59 | C58 | C57 | 179.3° | 180.0° |
| N60 | C59 | C58 | C62 | 0.0° | 0.2° |
| C59 | N60 | N61 | C62 | 0.1° | 0.1° |
| C59 | N60 | N61 | C127 | 179.8° | 180.0° |
| C58 | C59 | N60 | N61 | 0.1° | 0.2° |
| C59 | C58 | C57 | C62 | 179.1° | 179.7° |
| C59 | C58 | C57 | C56 | 118.1° | 89.7° |
| C59 | C58 | C62 | N61 | 0.1° | 0.2° |
| C59 | C58 | C57 | H39 | 2.5° | 150.3° |
| C59 | C58 | C57 | H40 | 121.3° | 30.3° |
| C59 | C58 | C62 | H42 | 179.9° | 179.7° |
| C40 | C42 | C46 | N45 | 179.8° | 180.0° |
| C42 | C40 | C39 | N38 | 179.4° | 179.6° |
| C42 | C40 | C39 | C48 | 1.8° | 0.0° |
| C40 | C42 | C43 | H28 | 0.1° | 0.1° |
| C40 | C42 | C46 | H29 | 0.2° | 0.1° |
| C46 | C42 | C40 | C39 | 15.2° | 145.0° |
| C42 | C46 | N45 | H29 | 180.0° | 179.9° |
| C42 | C46 | N45 | C47 | 179.2° | 179.9° |
| C46 | C42 | C43 | H28 | 180.0° | 179.8° |
| C40 | C39 | N38 | C48 | 178.8° | 179.7° |
| C40 | C39 | N38 | C56 | 180.0° | 179.6° |
| C40 | C39 | C48 | C53 | 65.7° | 55.9° |
| C40 | C39 | C48 | C49 | 109.5° | 124.3° |
| C46 | N45 | C47 | H30 | 179.2° | 90.0° |
| C46 | N45 | C47 | H31 | 59.2° | 30.0° |
| C46 | N45 | C47 | H32 | 60.8° | 150.0° |
| C47 | N45 | C46 | H29 | 0.8° | 0.2° |
| N45 | C47 | H30 | H31 | 120.0° | 120.0° |
| N45 | C47 | H30 | H32 | 120.0° | 120.0° |
| N45 | C47 | H31 | H32 | 120.0° | 120.0° |
| N60 | N61 | C62 | C58 | 0.2° | 0.1° |
| N60 | N61 | C62 | C127 | 179.7° | 179.9° |
| N60 | N61 | C127 | C124 | 105.8° | 55.0° |
| N61 | N60 | C59 | H41 | 179.9° | 179.9° |
| N60 | N61 | C62 | H42 | 179.9° | 179.8° |
| N60 | N61 | C127 | H61 | 13.8° | 65.0° |
| N60 | N61 | C127 | H62 | 134.5° | 175.0° |
| C58 | C57 | C56 | H39 | 120.6° | 120.0° |
| C58 | C57 | C56 | H40 | 120.6° | 120.0° |
| C58 | C57 | C56 | N38 | 73.0° | 176.7° |
| C57 | C58 | C62 | N61 | 179.2° | 180.0° |
| C58 | C57 | C56 | H37 | 166.7° | 56.7° |
| C58 | C57 | C56 | H38 | 47.3° | 63.3° |
| C58 | C57 | H39 | H40 | 118.3° | 120.0° |
| C57 | C58 | C59 | H41 | 0.8° | 0.1° |
| C57 | C58 | C62 | H42 | 0.8° | 0.1° |
| C57 | C56 | N38 | C39 | 92.5° | 101.4° |
| C57 | C56 | N38 | H37 | 120.3° | 120.0° |
| C57 | C56 | N38 | H38 | 120.3° | 120.0° |
| C56 | C57 | C58 | C62 | 62.8° | 90.0° |
| C57 | C56 | H37 | H38 | 119.1° | 120.0° |
| C56 | C57 | H39 | H40 | 118.3° | 120.0° |
| N38 | C39 | C48 | C53 | 115.7° | 123.6° |
| N38 | C39 | C48 | C49 | 69.1° | 56.2° |
| C39 | N38 | C37 | H27 | 179.8° | 180.0° |
| C39 | N38 | C56 | H37 | 147.2° | 18.7° |
| C39 | N38 | C56 | H38 | 27.8° | 138.6° |
| C56 | N38 | C39 | C48 | 1.2° | 0.0° |
| C56 | N38 | C37 | H27 | 0.1° | 0.0° |
| N38 | C56 | H37 | H38 | 119.0° | 119.9° |
| N38 | C56 | C57 | H39 | 47.6° | 56.8° |
| N38 | C56 | C57 | H40 | 166.4° | 63.2° |
| C58 | C62 | N61 | H42 | 180.0° | 179.9° |
| C58 | C62 | N61 | C127 | 179.8° | 179.9° |
| C62 | C58 | C57 | H39 | 176.6° | 30.0° |
| C62 | C58 | C57 | H40 | 57.8° | 150.0° |
| C62 | C58 | C59 | H41 | 180.0° | 179.9° |
| C39 | C48 | C53 | C49 | 175.3° | 179.8° |
| C39 | C48 | C53 | C52 | 177.3° | 179.7° |
| C39 | C48 | C49 | C50 | 177.3° | 180.0° |
| C39 | C48 | C49 | H33 | 2.6° | 0.0° |
| C39 | C48 | C53 | H36 | 2.7° | 0.1° |
| C62 | N61 | C127 | C124 | 74.5° | 125.0° |
| C62 | N61 | C127 | H61 | 165.9° | 115.1° |
| C62 | N61 | C127 | H62 | 45.1° | 4.9° |
| N61 | C127 | C124 | H61 | 119.6° | 119.9° |
| N61 | C127 | C124 | H62 | 119.6° | 120.0° |
| N61 | C127 | C124 | C123 | 159.5° | 180.0° |
| C127 | N61 | C62 | H42 | 0.2° | 0.2° |
| N61 | C127 | C124 | H59 | 39.0° | 59.9° |
| N61 | C127 | C124 | H60 | 80.0° | 60.0° |
| N61 | C127 | H61 | H62 | 121.1° | 119.9° |
| C48 | C53 | C52 | H36 | 180.0° | 179.8° |
| C48 | C53 | C52 | C51 | 0.8° | 0.5° |
| C53 | C48 | C49 | C50 | 2.2° | 0.2° |
| C53 | C48 | C49 | H33 | 177.7° | 179.7° |
| C48 | C53 | C52 | H35 | 179.2° | 179.8° |
| C52 | C53 | C48 | C49 | 2.0° | 0.5° |
| C53 | C52 | C51 | H35 | 180.0° | 179.7° |
| C53 | C52 | C51 | C50 | 0.3° | 0.3° |
| C53 | C52 | C51 | C54 | 179.6° | 179.8° |
| C48 | C49 | C50 | H33 | 180.0° | 179.9° |
| C48 | C49 | C50 | C51 | 1.2° | 0.0° |
| C48 | C49 | C50 | H34 | 178.8° | 180.0° |
| C49 | C48 | C53 | H36 | 178.0° | 179.7° |
| C127 | C124 | C123 | H59 | 120.5° | 120.1° |
| C127 | C124 | C123 | H60 | 120.5° | 120.0° |
| C127 | C124 | C123 | C118 | 74.8° | 180.0° |
| C127 | C124 | C123 | H57 | 164.6° | 60.0° |
| C127 | C124 | C123 | H58 | 45.7° | 60.0° |
| C127 | C124 | H59 | H60 | 118.4° | 120.0° |
| C124 | C127 | H61 | H62 | 121.1° | 120.1° |
| C52 | C51 | C50 | C49 | 0.1° | 0.0° |
| C52 | C51 | C50 | C54 | 179.3° | 179.9° |
| C52 | C51 | C54 | N55 | 1.1° | 86.0° |
| C52 | C51 | C50 | H34 | 180.0° | 179.9° |
| C51 | C52 | C53 | H36 | 179.2° | 179.7° |
| C124 | C123 | C118 | H57 | 120.5° | 120.0° |
| C124 | C123 | C118 | H58 | 120.5° | 120.0° |
| C124 | C123 | C118 | C115 | 65.6° | 180.0° |
| C124 | C123 | C118 | H55 | 173.5° | 60.0° |
| C124 | C123 | C118 | H56 | 55.4° | 60.0° |
| C124 | C123 | H57 | H58 | 118.4° | 120.0° |
| C123 | C124 | H59 | H60 | 118.4° | 120.0° |
| C123 | C124 | C127 | H61 | 80.9° | 60.1° |
| C123 | C124 | C127 | H62 | 39.9° | 60.0° |
| C49 | C50 | C51 | H34 | 180.0° | 180.0° |
| C49 | C50 | C51 | C54 | 179.4° | 180.0° |
| C50 | C51 | C54 | N55 | 179.6° | 94.1° |
| C51 | C50 | C49 | H33 | 178.8° | 180.0° |
| C50 | C51 | C52 | H35 | 179.7° | 180.0° |
| C54 | C51 | C50 | H34 | 0.7° | 0.0° |
| C54 | C51 | C52 | H35 | 0.4° | 0.1° |
| C123 | C118 | C115 | H55 | 120.9° | 120.0° |
| C123 | C118 | C115 | H56 | 121.0° | 120.0° |
| C123 | C118 | C115 | C114 | 158.1° | 180.0° |
| C123 | C118 | C115 | H53 | 81.6° | 60.0° |
| C123 | C118 | C115 | H54 | 37.9° | 60.0° |
| C123 | C118 | H55 | H56 | 117.1° | 120.0° |
| C118 | C123 | H57 | H58 | 118.4° | 120.0° |
| C118 | C123 | C124 | H59 | 45.7° | 59.9° |
| C118 | C123 | C124 | H60 | 164.6° | 60.0° |
| C118 | C115 | C114 | H53 | 120.3° | 120.0° |
| C118 | C115 | C114 | H54 | 120.3° | 120.0° |
| C118 | C115 | C114 | C111 | 58.4° | 180.0° |
| C118 | C115 | C114 | H51 | 178.8° | 60.0° |
| C118 | C115 | C114 | H52 | 61.9° | 60.0° |
| C118 | C115 | H53 | H54 | 119.2° | 120.0° |
| C115 | C118 | H55 | H56 | 117.0° | 120.0° |
| C115 | C118 | C123 | H57 | 54.9° | 60.0° |
| C115 | C118 | C123 | H58 | 173.9° | 60.0° |
| C115 | C114 | C111 | H51 | 120.3° | 120.0° |
| C115 | C114 | C111 | H52 | 120.3° | 120.0° |
| C115 | C114 | C111 | O36 | 173.1° | 180.0° |
| C115 | C114 | C111 | H49 | 67.0° | 60.0° |
| C115 | C114 | C111 | H50 | 53.1° | 60.0° |
| C115 | C114 | H51 | H52 | 119.0° | 120.0° |
| C114 | C115 | H53 | H54 | 119.1° | 120.0° |
| C114 | C115 | C118 | H55 | 37.2° | 60.0° |
| C114 | C115 | C118 | H56 | 80.9° | 60.0° |
| C114 | C111 | O36 | H49 | 119.9° | 120.1° |
| C114 | C111 | O36 | H50 | 119.9° | 120.0° |
| C114 | C111 | O36 | C12 | 69.0° | 180.0° |
| C114 | C111 | H49 | H50 | 120.2° | 120.0° |
| C111 | C114 | H51 | H52 | 119.0° | 120.0° |
| C111 | C114 | C115 | H53 | 61.9° | 60.0° |
| C111 | C114 | C115 | H54 | 178.7° | 60.0° |
| C111 | O36 | C12 | C13 | 26.4° | 0.1° |
| C111 | O36 | C12 | C11 | 154.1° | 180.0° |
| O36 | C111 | H49 | H50 | 120.3° | 119.9° |
| O36 | C111 | C114 | H51 | 52.7° | 60.0° |
| O36 | C111 | C114 | H52 | 66.6° | 60.0° |
| O36 | C12 | C13 | C11 | 179.4° | 179.9° |
| O36 | C12 | C13 | C14 | 179.8° | 179.9° |
| O36 | C12 | C11 | C10 | 0.5° | 0.1° |
| O36 | C12 | C11 | C16 | 178.7° | 179.8° |
| O36 | C12 | C13 | H9 | 0.3° | 0.0° |
| C12 | O36 | C111 | H49 | 50.9° | 59.9° |
| C12 | O36 | C111 | H50 | 171.1° | 60.0° |
| C107 | C27 | C34 | C35 | 114.2° | 120.0° |
| C107 | C27 | C34 | C25 | 128.1° | 120.0° |
| C107 | C27 | C35 | C25 | 126.8° | 120.0° |
| C107 | C27 | C25 | N26 | 53.3° | 65.4° |
| C107 | C27 | C25 | C23 | 69.5° | 174.6° |
| C107 | C27 | C25 | H16 | 171.4° | 54.7° |
| C107 | C27 | C34 | H21 | 180.0° | 60.0° |
| C107 | C27 | C34 | H22 | 60.0° | 60.0° |
| C107 | C27 | C34 | H23 | 60.0° | 179.9° |
| C107 | C27 | C35 | H24 | 180.0° | 54.8° |
| C107 | C27 | C35 | H25 | 60.0° | 65.2° |
| C107 | C27 | C35 | H26 | 60.0° | 174.8° |
| C27 | C107 | H46 | H47 | 120.0° | 120.0° |
| C27 | C107 | H46 | H48 | 120.0° | 120.0° |
| C27 | C107 | H47 | H48 | 120.0° | 120.1° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.3° |
| C12 | C13 | C14 | C17 | 179.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | C16 | 179.2° | 179.6° |
| C12 | C11 | C10 | N9 | 178.6° | 80.3° |
| C12 | C11 | C16 | C15 | 1.1° | 0.6° |
| C12 | C11 | C10 | H7 | 58.0° | 159.8° |
| C12 | C11 | C10 | H8 | 60.7° | 39.7° |
| C11 | C12 | C13 | H9 | 179.7° | 180.0° |
| C12 | C11 | C16 | H11 | 178.9° | 179.7° |
| C13 | C14 | C17 | C18 | 33.0° | 131.9° |
| C13 | C14 | C17 | C15 | 177.8° | 180.0° |
| C13 | C14 | C17 | S21 | 146.3° | 47.8° |
| C13 | C14 | C15 | C16 | 0.8° | 0.2° |
| C13 | C14 | C15 | H10 | 179.2° | 180.0° |
| C22 | C18 | N19 | C17 | 179.0° | 180.0° |
| C22 | C18 | C17 | C14 | 1.2° | 0.0° |
| C22 | C18 | N19 | C20 | 179.0° | 180.0° |
| C22 | C18 | C17 | S21 | 179.5° | 179.7° |
| C18 | C22 | H13 | H14 | 120.0° | 120.0° |
| C18 | C22 | H13 | H15 | 120.0° | 120.0° |
| C18 | C22 | H14 | H15 | 120.0° | 120.0° |
| C11 | C10 | N9 | H7 | 120.6° | 120.0° |
| C11 | C10 | N9 | H8 | 120.7° | 120.0° |
| C11 | C10 | N9 | C7 | 97.7° | 180.0° |
| C10 | C11 | C16 | C15 | 179.8° | 179.8° |
| C11 | C10 | H7 | H8 | 118.0° | 120.0° |
| C10 | C11 | C16 | H11 | 0.3° | 0.1° |
| C11 | C10 | N9 | H44 | 82.3° | 0.0° |
| N9 | C10 | C11 | C16 | 0.6° | 100.0° |
| C10 | N9 | C7 | O8 | 0.2° | 0.0° |
| C10 | N9 | C7 | H44 | 180.0° | 180.0° |
| C10 | N9 | C7 | C2 | 177.7° | 180.0° |
| N9 | C10 | H7 | H8 | 118.0° | 120.0° |
| C34 | C27 | C35 | C25 | 120.5° | 120.0° |
| C34 | C27 | C25 | N26 | 176.3° | 54.6° |
| C34 | C27 | C25 | C23 | 53.5° | 65.4° |
| C34 | C27 | C25 | H16 | 65.7° | 174.7° |
| C27 | C34 | H21 | H22 | 120.0° | 120.0° |
| C27 | C34 | H21 | H23 | 120.0° | 120.0° |
| C27 | C34 | H22 | H23 | 120.0° | 119.9° |
| C34 | C27 | C35 | H24 | 67.3° | 174.7° |
| C34 | C27 | C35 | H25 | 172.7° | 54.8° |
| C34 | C27 | C35 | H26 | 52.7° | 65.2° |
| C34 | C27 | C107 | H46 | 180.0° | 180.0° |
| C34 | C27 | C107 | H47 | 60.0° | 60.0° |
| C34 | C27 | C107 | H48 | 60.0° | 60.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H11 | 180.0° | 179.7° |
| C16 | C11 | C10 | H7 | 121.2° | 19.9° |
| C16 | C11 | C10 | H8 | 120.1° | 139.9° |
| C11 | C16 | C15 | H10 | 179.7° | 179.7° |
| C35 | C27 | C25 | N26 | 69.1° | 174.6° |
| C35 | C27 | C25 | C23 | 168.1° | 54.6° |
| C35 | C27 | C25 | H16 | 48.9° | 65.4° |
| C35 | C27 | C34 | H21 | 65.8° | 60.0° |
| C35 | C27 | C34 | H22 | 54.2° | 180.0° |
| C35 | C27 | C34 | H23 | 174.2° | 60.0° |
| C27 | C35 | H24 | H25 | 120.0° | 120.0° |
| C27 | C35 | H24 | H26 | 120.0° | 120.0° |
| C27 | C35 | H25 | H26 | 120.0° | 120.0° |
| C35 | C27 | C107 | H46 | 69.0° | 60.0° |
| C35 | C27 | C107 | H47 | 170.9° | 180.0° |
| C35 | C27 | C107 | H48 | 50.9° | 60.0° |
| C27 | C25 | C23 | O24 | 86.9° | 83.0° |
| C27 | C25 | N26 | C23 | 124.6° | 120.0° |
| C27 | C25 | N26 | H16 | 117.2° | 120.0° |
| C27 | C25 | N26 | C28 | 144.1° | 85.0° |
| C27 | C25 | C23 | H16 | 118.9° | 120.0° |
| C27 | C25 | C23 | N3 | 91.9° | 97.1° |
| C25 | C27 | C34 | H21 | 51.9° | 180.0° |
| C25 | C27 | C34 | H22 | 171.9° | 60.0° |
| C25 | C27 | C34 | H23 | 68.1° | 60.0° |
| C25 | C27 | C35 | H24 | 53.2° | 65.3° |
| C25 | C27 | C35 | H25 | 66.8° | 174.8° |
| C25 | C27 | C35 | H26 | 173.2° | 54.8° |
| C27 | C25 | N26 | H43 | 35.8° | 95.0° |
| C25 | C27 | C107 | H46 | 53.6° | 60.0° |
| C25 | C27 | C107 | H47 | 66.5° | 60.0° |
| C25 | C27 | C107 | H48 | 173.6° | 180.0° |
| N19 | C18 | C17 | C14 | 179.9° | 180.0° |
| N19 | C18 | C17 | S21 | 0.7° | 0.3° |
| C18 | N19 | C20 | S21 | 0.6° | 0.3° |
| C18 | N19 | C20 | H12 | 179.4° | 179.9° |
| N19 | C18 | C22 | H13 | 0.0° | 95.2° |
| N19 | C18 | C22 | H14 | 120.0° | 144.8° |
| N19 | C18 | C22 | H15 | 120.0° | 24.7° |
| C18 | C17 | C14 | S21 | 179.3° | 179.6° |
| C18 | C17 | C14 | C15 | 144.8° | 48.2° |
| C17 | C18 | N19 | C20 | 0.1° | 0.0° |
| C18 | C17 | S21 | C20 | 0.9° | 0.4° |
| C17 | C18 | C22 | H13 | 178.8° | 84.8° |
| C17 | C18 | C22 | H14 | 61.2° | 35.2° |
| C17 | C18 | C22 | H15 | 58.8° | 155.3° |
| O8 | C7 | N9 | C2 | 177.5° | 180.0° |
| O8 | C7 | C2 | N3 | 26.9° | 0.6° |
| O8 | C7 | C2 | C1 | 88.3° | 118.6° |
| O8 | C7 | C2 | H3 | 151.2° | 120.5° |
| O8 | C7 | N9 | H44 | 179.8° | 180.0° |
| C17 | C14 | C15 | C16 | 178.7° | 179.7° |
| C14 | C17 | S21 | C20 | 179.7° | 180.0° |
| C17 | C14 | C13 | H9 | 1.0° | 0.0° |
| C17 | C14 | C15 | H10 | 1.3° | 0.1° |
| C15 | C14 | C17 | S21 | 35.9° | 132.2° |
| C14 | C15 | C16 | H10 | 180.0° | 179.8° |
| C15 | C14 | C13 | H9 | 178.9° | 180.0° |
| C14 | C15 | C16 | H11 | 179.7° | 179.8° |
| N19 | C20 | S21 | C17 | 0.9° | 0.4° |
| N19 | C20 | S21 | H12 | 180.0° | 179.7° |
| C17 | S21 | C20 | H12 | 179.1° | 180.0° |
| N9 | C7 | C2 | N3 | 155.5° | 179.3° |
| N9 | C7 | C2 | C1 | 89.3° | 61.4° |
| N9 | C7 | C2 | H3 | 31.2° | 59.6° |
| C7 | N9 | C10 | H7 | 141.6° | 60.0° |
| C7 | N9 | C10 | H8 | 22.9° | 60.0° |
| O24 | C23 | C25 | N26 | 35.4° | 37.0° |
| O24 | C23 | C25 | N3 | 178.8° | 179.9° |
| O24 | C23 | N3 | C2 | 1.8° | 3.2° |
| O24 | C23 | N3 | C4 | 178.6° | 176.7° |
| O24 | C23 | C25 | H16 | 154.2° | 157.0° |
| C7 | C2 | N3 | C23 | 73.4° | 59.4° |
| C7 | C2 | N3 | C1 | 116.9° | 119.5° |
| C7 | C2 | N3 | H3 | 123.8° | 121.1° |
| C7 | C2 | N3 | C4 | 109.2° | 120.5° |
| C7 | C2 | C1 | H3 | 120.6° | 121.0° |
| C7 | C2 | C1 | C5 | 138.3° | 97.4° |
| C7 | C2 | C1 | H1 | 19.1° | 20.9° |
| C7 | C2 | C1 | H2 | 102.5° | 144.1° |
| C2 | C7 | N9 | H44 | 2.3° | 0.1° |
| C30 | C31 | C32 | H17 | 109.4° | 107.4° |
| C30 | C31 | C32 | H18 | 109.4° | 107.5° |
| C31 | C30 | C28 | N26 | 79.5° | 121.4° |
| C31 | C30 | F33 | C28 | 144.3° | 145.7° |
| C31 | C30 | F33 | C32 | 69.8° | 68.6° |
| C31 | C30 | C28 | C32 | 70.5° | 68.6° |
| C31 | C30 | C28 | O29 | 100.9° | 58.6° |
| C30 | C31 | H17 | H18 | 144.9° | 145.6° |
| C30 | C31 | C32 | H19 | 109.6° | 107.5° |
| C30 | C31 | C32 | H20 | 109.6° | 107.5° |
| C32 | C31 | H17 | H18 | 144.9° | 145.8° |
| C31 | C32 | H19 | H20 | 144.5° | 145.7° |
| C25 | N26 | C28 | H43 | 180.0° | 180.0° |
| N26 | C25 | C23 | H16 | 118.8° | 120.0° |
| N26 | C25 | C23 | N3 | 145.8° | 143.0° |
| C25 | N26 | C28 | C30 | 177.8° | 180.0° |
| C25 | N26 | C28 | O29 | 2.6° | 0.0° |
| N26 | C28 | C30 | F33 | 65.7° | 24.3° |
| C28 | N26 | C25 | C23 | 91.3° | 155.0° |
| N26 | C28 | C30 | O29 | 179.6° | 179.9° |
| N26 | C28 | C30 | C32 | 150.1° | 170.0° |
| C28 | N26 | C25 | H16 | 27.0° | 35.0° |
| F33 | C30 | C28 | C32 | 144.2° | 145.7° |
| F33 | C30 | C28 | O29 | 113.9° | 155.6° |
| F33 | C30 | C31 | H17 | 3.3° | 0.1° |
| F33 | C30 | C31 | H18 | 144.5° | 145.0° |
| F33 | C30 | C32 | H19 | 2.0° | 145.0° |
| F33 | C30 | C32 | H20 | 138.8° | 0.0° |
| C25 | C23 | N3 | C2 | 179.4° | 176.7° |
| C25 | C23 | N3 | C4 | 2.6° | 3.3° |
| C23 | C25 | N26 | H43 | 88.8° | 24.9° |
| C23 | N3 | C2 | C4 | 177.4° | 180.0° |
| C23 | N3 | C2 | C1 | 169.6° | 178.9° |
| C23 | N3 | C4 | C5 | 146.0° | 155.9° |
| C23 | N3 | C2 | H3 | 50.3° | 61.7° |
| C23 | N3 | C4 | H4 | 27.1° | 37.0° |
| C23 | N3 | C4 | H5 | 95.0° | 85.3° |
| N3 | C23 | C25 | H16 | 26.9° | 22.9° |
| C28 | C30 | C31 | H17 | 138.1° | 145.0° |
| C28 | C30 | C31 | H18 | 3.1° | 0.1° |
| C28 | C30 | C32 | H19 | 143.7° | 0.0° |
| C28 | C30 | C32 | H20 | 2.8° | 145.0° |
| C30 | C28 | N26 | H43 | 2.2° | 0.0° |
| C32 | C30 | C28 | O29 | 30.3° | 10.0° |
| C30 | C32 | H19 | H20 | 144.5° | 145.7° |
| N3 | C2 | C1 | H3 | 119.9° | 119.4° |
| C2 | N3 | C4 | C5 | 31.1° | 24.1° |
| N3 | C2 | C1 | C5 | 18.8° | 22.2° |
| N3 | C2 | C1 | H1 | 100.4° | 140.6° |
| N3 | C2 | C1 | H2 | 138.0° | 96.2° |
| C2 | N3 | C4 | H4 | 150.0° | 143.0° |
| C2 | N3 | C4 | H5 | 87.9° | 94.8° |
| C4 | N3 | C2 | C1 | 7.8° | 1.0° |
| N3 | C4 | C5 | H4 | 118.9° | 118.9° |
| N3 | C4 | C5 | H5 | 119.0° | 118.9° |
| N3 | C4 | C5 | C1 | 41.6° | 37.0° |
| N3 | C4 | C5 | O6 | 78.0° | 155.1° |
| C4 | N3 | C2 | H3 | 127.1° | 118.4° |
| N3 | C4 | H4 | H5 | 123.0° | 122.3° |
| N3 | C4 | C5 | H6 | 157.3° | 81.1° |
| O29 | C28 | N26 | H43 | 177.4° | 180.0° |
| C2 | C1 | C5 | C4 | 36.9° | 35.5° |
| C2 | C1 | C5 | H1 | 119.2° | 118.4° |
| C2 | C1 | C5 | H2 | 119.2° | 118.5° |
| C2 | C1 | C5 | O6 | 84.4° | 153.6° |
| C2 | C1 | H1 | H2 | 122.3° | 123.3° |
| C2 | C1 | C5 | H6 | 152.4° | 82.6° |
| C4 | C5 | C1 | O6 | 121.3° | 118.1° |
| C4 | C5 | C1 | H6 | 115.5° | 118.1° |
| C4 | C5 | O6 | H6 | 123.9° | 123.9° |
| C4 | C5 | C1 | H1 | 82.3° | 153.8° |
| C4 | C5 | C1 | H2 | 156.1° | 83.0° |
| C5 | C4 | H4 | H5 | 123.0° | 122.2° |
| C4 | C5 | O6 | H45 | 180.0° | 67.7° |
| C1 | C5 | O6 | H6 | 122.4° | 123.9° |
| C5 | C1 | H1 | H2 | 122.4° | 123.2° |
| C5 | C1 | C2 | H3 | 101.1° | 141.6° |
| C1 | C5 | C4 | H4 | 160.6° | 155.9° |
| C1 | C5 | C4 | H5 | 77.3° | 81.9° |
| C1 | C5 | O6 | H45 | 66.3° | 180.0° |
| O6 | C5 | C1 | H1 | 156.4° | 88.0° |
| O6 | C5 | C1 | H2 | 34.8° | 35.1° |
| O6 | C5 | C4 | H4 | 41.0° | 86.0° |
| O6 | C5 | C4 | H5 | 163.0° | 36.2° |
| H1 | C1 | C2 | H3 | 139.7° | 100.0° |
| H1 | C1 | C5 | H6 | 33.2° | 35.8° |
| H2 | C1 | C2 | H3 | 18.1° | 23.2° |
| H2 | C1 | C5 | H6 | 88.4° | 158.9° |
| H4 | C4 | C5 | H6 | 83.7° | 37.8° |
| H5 | C4 | C5 | H6 | 38.3° | 160.0° |
| H6 | C5 | O6 | H45 | 56.1° | 56.1° |
| H7 | C10 | N9 | H44 | 38.4° | 119.9° |
| H8 | C10 | N9 | H44 | 157.0° | 120.0° |
| H10 | C15 | C16 | H11 | 0.3° | 0.0° |
| H13 | C22 | H14 | H15 | 119.9° | 120.0° |
| H16 | C25 | N26 | H43 | 153.0° | 145.0° |
| H17 | C31 | C32 | H19 | 0.2° | 145.1° |
| H17 | C31 | C32 | H20 | 141.0° | 0.1° |
| H18 | C31 | C32 | H19 | 141.0° | 0.0° |
| H18 | C31 | C32 | H20 | 0.2° | 145.0° |
| H21 | C34 | H22 | H23 | 120.0° | 120.0° |
| H24 | C35 | H25 | H26 | 120.0° | 120.0° |
| H30 | C47 | H31 | H32 | 120.0° | 120.0° |
| H33 | C49 | C50 | H34 | 1.2° | 0.1° |
| H35 | C52 | C53 | H36 | 0.8° | 0.0° |
| H37 | C56 | C57 | H39 | 72.7° | 63.2° |
| H37 | C56 | C57 | H40 | 46.1° | 176.8° |
| H38 | C56 | C57 | H39 | 167.9° | 176.8° |
| H38 | C56 | C57 | H40 | 73.3° | 56.8° |
| H46 | C107 | H47 | H48 | 120.0° | 119.9° |
| H49 | C111 | C114 | H51 | 172.6° | 179.9° |
| H49 | C111 | C114 | H52 | 53.3° | 60.1° |
| H50 | C111 | C114 | H51 | 67.2° | 60.0° |
| H50 | C111 | C114 | H52 | 173.4° | 180.0° |
| H51 | C114 | C115 | H53 | 58.5° | 180.0° |
| H51 | C114 | C115 | H54 | 61.0° | 60.0° |
| H52 | C114 | C115 | H53 | 177.8° | 60.0° |
| H52 | C114 | C115 | H54 | 58.4° | 180.0° |
| H53 | C115 | C118 | H55 | 157.5° | 180.0° |
| H53 | C115 | C118 | H56 | 39.4° | 59.9° |
| H54 | C115 | C118 | H55 | 83.1° | 60.0° |
| H54 | C115 | C118 | H56 | 158.8° | 180.0° |
| H55 | C118 | C123 | H57 | 66.0° | NaN° |
| H55 | C118 | C123 | H58 | 53.0° | 60.0° |
| H56 | C118 | C123 | H57 | 175.9° | 59.9° |
| H56 | C118 | C123 | H58 | 65.1° | 179.9° |
| H57 | C123 | C124 | H59 | 74.8° | 179.9° |
| H57 | C123 | C124 | H60 | 44.1° | 60.0° |
| H58 | C123 | C124 | H59 | 166.2° | 60.1° |
| H58 | C123 | C124 | H60 | 74.9° | 180.0° |
| H59 | C124 | C127 | H61 | 158.6° | 60.0° |
| H59 | C124 | C127 | H62 | 80.7° | 179.9° |
| H60 | C124 | C127 | H61 | 39.6° | 179.9° |
| H60 | C124 | C127 | H62 | 160.4° | 60.0° |
