A1BUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.38Å | 1.39Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C7 | sing | 1.39Å | 1.37Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.73Å | |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.38Å | 1.35Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| N6 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | N7 | sing | 1.46Å | 1.47Å | |
| N7 | C25 | sing | 1.34Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C27 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | C28 | sing | 1.35Å | 1.38Å | |
| C28 | N9 | sing | 1.35Å | 1.30Å | |
| N9 | C29 | sing | 1.47Å | 1.44Å | |
| C28 | O2 | doub | 1.21Å | 1.25Å | |
| N8 | C30 | sing | 1.47Å | 1.47Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C25 | C31 | sing | 1.51Å | 1.49Å | |
| N7 | N10 | sing | 1.40Å | 1.37Å | Aromatic |
| N10 | C32 | doub | 1.31Å | 1.31Å | Aromatic |
| C26 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | N11 | sing | 1.40Å | 1.36Å | |
| N11 | C33 | sing | 1.40Å | 1.39Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.51Å | 1.50Å | |
| C36 | F1 | sing | 1.40Å | 1.32Å | |
| C36 | F2 | sing | 1.40Å | 1.33Å | |
| C35 | C37 | doub | 1.39Å | 1.41Å | Aromatic |
| C37 | C38 | sing | 1.48Å | 1.48Å | |
| C38 | C39 | doub | 1.36Å | 1.40Å | Aromatic |
| C39 | N12 | sing | 1.35Å | 1.36Å | Aromatic |
| N12 | C40 | sing | 1.47Å | 1.46Å | |
| N12 | N13 | sing | 1.40Å | 1.37Å | Aromatic |
| N13 | C41 | doub | 1.31Å | 1.32Å | Aromatic |
| C38 | C41 | sing | 1.41Å | 1.41Å | Aromatic |
| C37 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C43 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | C44 | sing | 1.51Å | 1.49Å | |
| C44 | C45 | sing | 1.53Å | 1.50Å | |
| C45 | C46 | sing | 1.53Å | 1.47Å | |
| N11 | C46 | sing | 1.47Å | 1.47Å | |
| C19 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | C47 | sing | 1.53Å | 1.53Å | |
| C47 | C48 | sing | 1.53Å | 1.51Å | |
| N4 | C48 | sing | 1.47Å | 1.46Å | |
| C10 | N14 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C49 | sing | 1.38Å | 1.37Å | Aromatic |
| C49 | C50 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C50 | sing | 1.41Å | 1.40Å | Aromatic |
| C50 | C51 | sing | 1.46Å | 1.42Å | |
| C51 | C52 | doub | 1.36Å | 1.37Å | |
| C52 | O5 | sing | 1.36Å | 1.36Å | |
| O5 | C53 | sing | 1.43Å | 1.43Å | |
| C53 | C54 | sing | 1.51Å | 1.49Å | |
| C54 | N15 | sing | 1.35Å | 1.33Å | |
| N15 | C55 | sing | 1.46Å | 1.45Å | |
| C54 | O6 | doub | 1.21Å | 1.24Å | |
| N1 | C56 | sing | 1.35Å | 1.38Å | |
| C52 | C56 | sing | 1.46Å | 1.44Å | |
| C56 | O7 | doub | 1.22Å | 1.24Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H35 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | 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 | |
| C34 | H43 | sing | 1.08Å | 1.08Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C39 | H45 | sing | 1.08Å | 1.08Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C41 | H49 | sing | 1.08Å | 1.08Å | |
| C42 | H50 | sing | 1.08Å | 1.08Å | |
| C44 | H51 | sing | 1.09Å | 1.10Å | |
| C44 | H52 | sing | 1.09Å | 1.10Å | |
| C45 | H53 | sing | 1.09Å | 1.10Å | |
| C45 | H54 | sing | 1.09Å | 1.10Å | |
| C46 | H55 | sing | 1.09Å | 1.10Å | |
| C46 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| C47 | H58 | sing | 1.09Å | 1.10Å | |
| C48 | H59 | sing | 1.09Å | 1.10Å | |
| C48 | H60 | sing | 1.09Å | 1.10Å | |
| C49 | H61 | sing | 1.08Å | 1.08Å | |
| C51 | H62 | sing | 1.08Å | 1.08Å | |
| C53 | H63 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| N15 | H65 | sing | 0.97Å | 1.00Å | |
| C55 | H68 | sing | 1.09Å | 1.10Å | |
| C55 | H66 | sing | 1.09Å | 1.10Å | |
| C55 | H67 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.8° | 119.5° |
| C1 | N1 | C56 | 116.7° | 119.4° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C2 | C3 | 121.5° | 120.3° |
| N1 | C2 | C50 | 119.6° | 120.2° |
| C2 | N1 | C56 | 121.5° | 121.1° |
| C2 | C3 | O1 | 116.7° | 120.0° |
| C2 | C3 | C5 | 120.6° | 120.0° |
| C3 | C2 | C50 | 118.9° | 119.5° |
| C3 | O1 | C4 | 117.2° | 117.0° |
| O1 | C3 | C5 | 122.7° | 120.0° |
| O1 | C4 | H6 | 109.5° | 109.5° |
| O1 | C4 | H5 | 109.5° | 109.5° |
| O1 | C4 | H4 | 109.5° | 109.4° |
| C3 | C5 | C6 | 120.8° | 120.5° |
| C3 | C5 | H7 | 119.6° | 119.7° |
| C5 | C6 | N2 | 118.9° | 119.9° |
| C5 | C6 | C49 | 119.3° | 120.3° |
| C6 | C5 | H7 | 119.6° | 119.7° |
| C6 | N2 | C7 | 126.9° | 120.0° |
| N2 | C6 | C49 | 121.6° | 119.8° |
| C6 | N2 | H8 | 116.5° | 120.0° |
| N2 | C7 | C8 | 123.1° | 120.5° |
| N2 | C7 | N14 | 117.2° | 120.5° |
| C7 | N2 | H8 | 116.5° | 120.0° |
| C7 | C8 | CL1 | 122.9° | 120.8° |
| C7 | C8 | C9 | 118.8° | 118.5° |
| C8 | C7 | N14 | 119.6° | 119.0° |
| CL1 | C8 | C9 | 118.3° | 120.8° |
| C8 | C9 | N3 | 121.8° | 119.3° |
| C8 | C9 | H9 | 119.1° | 120.4° |
| C9 | N3 | C10 | 117.0° | 120.9° |
| N3 | C9 | H9 | 119.1° | 120.4° |
| N3 | C10 | N4 | 115.6° | 119.1° |
| N3 | C10 | N14 | 125.0° | 121.7° |
| C10 | N4 | C11 | 122.5° | 111.0° |
| C10 | N4 | C48 | 119.9° | 111.0° |
| N4 | C10 | N14 | 119.4° | 119.2° |
| N4 | C11 | C12 | 111.1° | 109.5° |
| C11 | N4 | C48 | 112.2° | 111.2° |
| N4 | C11 | H10 | 109.1° | 109.5° |
| N4 | C11 | H11 | 109.1° | 109.4° |
| C11 | C12 | C13 | 111.0° | 109.3° |
| C12 | C11 | H10 | 109.1° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.4° |
| C11 | C12 | H12 | 109.1° | 109.5° |
| C11 | C12 | H13 | 109.1° | 109.5° |
| C12 | C13 | C14 | 110.3° | 109.5° |
| C12 | C13 | C47 | 111.9° | 109.2° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C13 | C12 | H13 | 109.1° | 109.5° |
| C12 | C13 | H14 | 108.5° | 109.5° |
| C13 | C14 | N5 | 115.5° | 120.0° |
| C13 | C14 | O4 | 121.3° | 120.0° |
| C14 | C13 | C47 | 109.0° | 109.5° |
| C14 | C13 | H14 | 108.7° | 109.5° |
| C14 | N5 | C15 | 129.5° | 120.0° |
| N5 | C14 | O4 | 123.2° | 120.0° |
| C14 | N5 | H15 | 115.3° | 120.0° |
| N5 | C15 | C16 | 112.6° | 109.5° |
| C15 | N5 | H15 | 115.3° | 120.0° |
| N5 | C15 | H17 | 108.7° | 109.5° |
| N5 | C15 | H16 | 108.7° | 109.5° |
| C15 | C16 | C17 | 113.2° | 109.5° |
| C16 | C15 | H17 | 108.7° | 109.5° |
| C16 | C15 | H16 | 108.7° | 109.5° |
| C15 | C16 | H19 | 108.5° | 109.4° |
| C15 | C16 | H18 | 108.5° | 109.5° |
| C16 | C17 | C18 | 113.4° | 109.5° |
| C17 | C16 | H19 | 108.5° | 109.5° |
| C17 | C16 | H18 | 108.5° | 109.5° |
| C16 | C17 | H20 | 108.5° | 109.5° |
| C16 | C17 | H21 | 108.5° | 109.5° |
| C17 | C18 | C19 | 114.7° | 109.5° |
| C18 | C17 | H20 | 108.5° | 109.5° |
| C18 | C17 | H21 | 108.5° | 109.4° |
| C17 | C18 | H22 | 108.1° | 109.5° |
| C17 | C18 | H23 | 108.1° | 109.4° |
| C18 | C19 | N6 | 119.9° | 120.0° |
| C18 | C19 | O3 | 120.2° | 120.0° |
| C19 | C18 | H22 | 108.2° | 109.5° |
| C19 | C18 | H23 | 108.1° | 109.5° |
| C19 | N6 | C20 | 125.2° | 120.6° |
| C19 | N6 | C22 | 119.6° | 120.7° |
| N6 | C19 | O3 | 119.8° | 120.0° |
| N6 | C20 | C21 | 114.4° | 108.8° |
| C20 | N6 | C22 | 114.7° | 118.7° |
| N6 | C20 | H24 | 108.2° | 109.6° |
| N6 | C20 | H25 | 108.2° | 109.6° |
| C20 | C21 | C24 | 113.8° | 109.3° |
| C21 | C20 | H24 | 108.2° | 109.6° |
| C21 | C20 | H25 | 108.2° | 109.6° |
| C20 | C21 | H27 | 108.4° | 109.5° |
| C20 | C21 | H26 | 108.4° | 109.5° |
| N6 | C22 | C23 | 108.6° | 108.8° |
| N6 | C22 | H29 | 109.7° | 109.6° |
| N6 | C22 | H28 | 109.7° | 109.5° |
| C22 | C23 | C24 | 106.3° | 109.3° |
| C23 | C22 | H29 | 109.7° | 109.6° |
| C23 | C22 | H28 | 109.7° | 109.6° |
| C22 | C23 | H30 | 110.3° | 109.4° |
| C22 | C23 | H31 | 110.3° | 109.5° |
| C23 | C24 | C21 | 112.2° | 109.6° |
| C23 | C24 | N7 | 112.9° | 109.6° |
| C24 | C23 | H30 | 110.3° | 109.6° |
| C24 | C23 | H31 | 110.3° | 109.5° |
| C23 | C24 | H32 | 106.1° | 109.2° |
| C21 | C24 | N7 | 112.5° | 109.5° |
| C24 | C21 | H27 | 108.4° | 109.5° |
| C24 | C21 | H26 | 108.4° | 109.5° |
| C21 | C24 | H32 | 105.9° | 109.4° |
| C24 | N7 | C25 | 126.5° | 126.0° |
| C24 | N7 | N10 | 123.8° | 126.0° |
| N7 | C24 | H32 | 106.6° | 109.5° |
| N7 | C25 | C26 | 107.2° | 107.8° |
| N7 | C25 | C31 | 128.3° | 127.7° |
| C25 | N7 | N10 | 109.7° | 108.0° |
| C25 | C26 | C27 | 122.4° | 123.8° |
| C26 | C25 | C31 | 124.4° | 124.5° |
| C25 | C26 | C32 | 106.4° | 108.1° |
| C26 | C27 | N8 | 109.2° | 107.3° |
| C27 | C26 | C32 | 131.2° | 128.0° |
| C26 | C27 | H33 | 109.5° | 109.9° |
| C26 | C27 | H34 | 109.5° | 109.9° |
| C27 | N8 | C28 | 124.2° | 120.8° |
| C27 | N8 | C30 | 113.0° | 118.4° |
| N8 | C27 | H33 | 109.5° | 110.0° |
| N8 | C27 | H34 | 109.5° | 109.9° |
| N8 | C28 | N9 | 117.6° | 120.0° |
| N8 | C28 | O2 | 122.3° | 120.0° |
| C28 | N8 | C30 | 122.7° | 120.8° |
| C28 | N9 | C29 | 122.6° | 120.0° |
| N9 | C28 | O2 | 120.1° | 120.0° |
| C28 | N9 | H35 | 118.7° | 120.0° |
| C29 | N9 | H35 | 118.7° | 120.0° |
| N9 | C29 | H38 | 109.5° | 109.5° |
| N9 | C29 | H36 | 109.5° | 109.4° |
| N9 | C29 | H37 | 109.5° | 109.5° |
| N8 | C30 | C31 | 110.4° | 109.2° |
| N8 | C30 | H39 | 109.3° | 109.5° |
| N8 | C30 | H40 | 109.2° | 109.5° |
| C30 | C31 | C25 | 108.5° | 108.8° |
| C31 | C30 | H39 | 109.2° | 109.5° |
| C31 | C30 | H40 | 109.2° | 109.5° |
| C30 | C31 | H41 | 109.7° | 109.6° |
| C30 | C31 | H42 | 109.7° | 109.6° |
| C25 | C31 | H41 | 109.7° | 109.6° |
| C25 | C31 | H42 | 109.7° | 109.6° |
| N7 | N10 | C32 | 106.3° | 108.2° |
| N10 | C32 | C26 | 110.2° | 107.8° |
| N10 | C32 | N11 | 124.8° | 126.1° |
| C26 | C32 | N11 | 125.0° | 126.1° |
| C32 | N11 | C33 | 118.5° | 120.6° |
| C32 | N11 | C46 | 119.4° | 120.5° |
| N11 | C33 | C34 | 120.7° | 119.0° |
| N11 | C33 | C43 | 119.5° | 120.8° |
| C33 | N11 | C46 | 122.0° | 118.9° |
| C33 | C34 | C35 | 120.6° | 120.2° |
| C34 | C33 | C43 | 119.8° | 120.2° |
| C33 | C34 | H43 | 119.7° | 119.9° |
| C34 | C35 | C36 | 118.2° | 120.1° |
| C34 | C35 | C37 | 119.9° | 119.8° |
| C35 | C34 | H43 | 119.7° | 119.9° |
| C35 | C36 | F1 | 111.0° | 109.5° |
| C35 | C36 | F2 | 112.2° | 109.5° |
| C36 | C35 | C37 | 121.8° | 120.1° |
| C35 | C36 | H44 | 107.5° | 109.4° |
| F1 | C36 | F2 | 106.2° | 109.5° |
| F1 | C36 | H44 | 110.0° | 109.5° |
| F2 | C36 | H44 | 110.0° | 109.5° |
| C35 | C37 | C38 | 121.4° | 120.0° |
| C35 | C37 | C42 | 118.9° | 119.9° |
| C37 | C38 | C39 | 129.1° | 126.2° |
| C37 | C38 | C41 | 127.4° | 126.2° |
| C38 | C37 | C42 | 119.6° | 120.1° |
| C38 | C39 | N12 | 107.5° | 107.6° |
| C39 | C38 | C41 | 103.4° | 107.5° |
| C38 | C39 | H45 | 126.3° | 126.2° |
| C39 | N12 | C40 | 130.8° | 125.9° |
| C39 | N12 | N13 | 111.2° | 108.2° |
| N12 | C39 | H45 | 126.3° | 126.2° |
| C40 | N12 | N13 | 118.0° | 125.9° |
| N12 | C40 | H46 | 109.5° | 109.5° |
| N12 | C40 | H47 | 109.5° | 109.4° |
| N12 | C40 | H48 | 109.5° | 109.5° |
| N12 | N13 | C41 | 105.2° | 108.5° |
| N13 | C41 | C38 | 112.6° | 108.1° |
| N13 | C41 | H49 | 123.7° | 126.0° |
| C38 | C41 | H49 | 123.6° | 125.9° |
| C37 | C42 | C43 | 120.9° | 120.3° |
| C37 | C42 | H50 | 119.5° | 119.8° |
| C42 | C43 | C33 | 119.8° | 119.7° |
| C42 | C43 | C44 | 120.0° | 118.9° |
| C43 | C42 | H50 | 119.6° | 119.9° |
| C33 | C43 | C44 | 120.2° | 121.5° |
| C43 | C44 | C45 | 110.6° | 110.5° |
| C43 | C44 | H51 | 109.2° | 109.2° |
| C43 | C44 | H52 | 109.2° | 109.2° |
| C44 | C45 | C46 | 111.0° | 109.0° |
| C45 | C44 | H51 | 109.2° | 109.3° |
| C45 | C44 | H52 | 109.2° | 109.3° |
| C44 | C45 | H53 | 109.1° | 109.6° |
| C44 | C45 | H54 | 109.1° | 109.6° |
| C45 | C46 | N11 | 111.1° | 108.0° |
| C46 | C45 | H53 | 109.1° | 109.6° |
| C46 | C45 | H54 | 109.1° | 109.3° |
| C45 | C46 | H55 | 109.1° | 109.8° |
| C45 | C46 | H56 | 109.1° | 109.6° |
| N11 | C46 | H55 | 109.1° | 109.8° |
| N11 | C46 | H56 | 109.0° | 109.8° |
| C13 | C47 | C48 | 114.0° | 109.3° |
| C47 | C13 | H14 | 108.4° | 109.6° |
| C13 | C47 | H57 | 108.3° | 109.5° |
| C13 | C47 | H58 | 108.3° | 109.5° |
| C47 | C48 | N4 | 109.9° | 109.5° |
| C48 | C47 | H57 | 108.3° | 109.5° |
| C48 | C47 | H58 | 108.4° | 109.5° |
| C47 | C48 | H59 | 109.4° | 109.5° |
| C47 | C48 | H60 | 109.4° | 109.4° |
| N4 | C48 | H59 | 109.4° | 109.5° |
| N4 | C48 | H60 | 109.4° | 109.5° |
| C10 | N14 | C7 | 117.7° | 120.6° |
| C6 | C49 | C50 | 121.5° | 119.7° |
| C6 | C49 | H61 | 119.3° | 120.2° |
| C49 | C50 | C2 | 118.8° | 119.9° |
| C49 | C50 | C51 | 121.4° | 120.5° |
| C50 | C49 | H61 | 119.3° | 120.1° |
| C2 | C50 | C51 | 119.8° | 119.5° |
| C50 | C51 | C52 | 120.0° | 118.7° |
| C50 | C51 | H62 | 120.0° | 120.6° |
| C51 | C52 | O5 | 125.4° | 120.2° |
| C51 | C52 | C56 | 120.4° | 119.6° |
| C52 | C51 | H62 | 120.0° | 120.6° |
| C52 | O5 | C53 | 119.0° | 117.0° |
| O5 | C52 | C56 | 114.2° | 120.2° |
| O5 | C53 | C54 | 109.1° | 109.5° |
| O5 | C53 | H63 | 109.5° | 109.5° |
| O5 | C53 | H64 | 109.6° | 109.4° |
| C53 | C54 | N15 | 116.0° | 120.0° |
| C53 | C54 | O6 | 119.4° | 120.0° |
| C54 | C53 | H63 | 109.6° | 109.5° |
| C54 | C53 | H64 | 109.5° | 109.5° |
| C54 | N15 | C55 | 123.9° | 120.0° |
| N15 | C54 | O6 | 124.6° | 120.0° |
| C54 | N15 | H65 | 118.0° | 120.0° |
| C55 | N15 | H65 | 118.1° | 120.0° |
| N15 | C55 | H68 | 109.5° | 109.4° |
| N15 | C55 | H66 | 109.5° | 109.5° |
| N15 | C55 | H67 | 109.5° | 109.4° |
| N1 | C56 | C52 | 118.6° | 120.9° |
| N1 | C56 | O7 | 119.5° | 119.5° |
| C52 | C56 | O7 | 121.9° | 119.6° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C4 | H5 | 109.4° | 109.5° |
| H6 | C4 | H4 | 109.5° | 109.4° |
| H5 | C4 | H4 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H17 | C15 | H16 | 109.4° | 109.5° |
| H19 | C16 | H18 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.7° |
| H27 | C21 | H26 | 109.5° | 109.5° |
| H29 | C22 | H28 | 109.4° | 109.7° |
| H30 | C23 | H31 | 109.5° | 109.5° |
| H33 | C27 | H34 | 109.5° | 109.9° |
| H38 | C29 | H36 | 109.5° | 109.4° |
| H38 | C29 | H37 | 109.4° | 109.5° |
| H36 | C29 | H37 | 109.5° | 109.5° |
| H39 | C30 | H40 | 109.5° | 109.6° |
| H41 | C31 | H42 | 109.5° | 109.7° |
| H46 | C40 | H47 | 109.5° | 109.5° |
| H46 | C40 | H48 | 109.5° | 109.5° |
| H47 | C40 | H48 | 109.5° | 109.5° |
| H51 | C44 | H52 | 109.5° | 109.2° |
| H53 | C45 | H54 | 109.4° | 109.7° |
| H55 | C46 | H56 | 109.5° | 109.8° |
| H57 | C47 | H58 | 109.5° | 109.5° |
| H59 | C48 | H60 | 109.4° | 109.5° |
| H63 | C53 | H64 | 109.5° | 109.5° |
| H68 | C55 | H66 | 109.4° | 109.4° |
| H68 | C55 | H67 | 109.5° | 109.5° |
| H66 | C55 | H67 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C56 | 178.4° | 180.0° |
| C1 | N1 | C2 | C3 | 0.1° | 0.1° |
| C1 | N1 | C2 | C50 | 178.2° | 179.7° |
| C1 | N1 | C56 | C52 | 178.4° | 180.0° |
| C1 | N1 | C56 | O7 | 0.9° | 0.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 119.9° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | C50 | 178.3° | 179.7° |
| N1 | C2 | C3 | O1 | 0.6° | 0.4° |
| N1 | C2 | C3 | C5 | 178.7° | 179.7° |
| N1 | C2 | C50 | C49 | 179.6° | 179.7° |
| N1 | C2 | C50 | C51 | 1.6° | 0.3° |
| C2 | N1 | C56 | C52 | 3.2° | 0.0° |
| C2 | N1 | C56 | O7 | 179.4° | 179.9° |
| C2 | N1 | C1 | H3 | 180.0° | 62.9° |
| C2 | N1 | C1 | H1 | 60.0° | 177.1° |
| C2 | N1 | C1 | H2 | 60.0° | 57.0° |
| C2 | C3 | O1 | C5 | 179.3° | 179.8° |
| C2 | C3 | O1 | C4 | 179.7° | 175.1° |
| C2 | C3 | C5 | C6 | 0.4° | 0.1° |
| C3 | C2 | C50 | C49 | 2.1° | 0.1° |
| C3 | C2 | C50 | C51 | 179.9° | 180.0° |
| C3 | C2 | N1 | C56 | 178.3° | 179.9° |
| C2 | C3 | C5 | H7 | 179.6° | 180.0° |
| O1 | C3 | C5 | C6 | 178.9° | 179.9° |
| O1 | C3 | C2 | C50 | 178.8° | 179.9° |
| C3 | O1 | C4 | H6 | 180.0° | 177.6° |
| C3 | O1 | C4 | H5 | 60.0° | 57.5° |
| C3 | O1 | C4 | H4 | 60.0° | 62.5° |
| O1 | C3 | C5 | H7 | 1.1° | 0.2° |
| C4 | O1 | C3 | C5 | 0.4° | 4.7° |
| O1 | C4 | H6 | H5 | 120.0° | 120.0° |
| O1 | C4 | H6 | H4 | 120.0° | 119.9° |
| O1 | C4 | H5 | H4 | 120.0° | 119.9° |
| C3 | C5 | C6 | H7 | 180.0° | 179.9° |
| C3 | C5 | C6 | N2 | 176.7° | 180.0° |
| C3 | C5 | C6 | C49 | 2.0° | 0.1° |
| C5 | C3 | C2 | C50 | 0.5° | 0.1° |
| C5 | C6 | N2 | C49 | 174.6° | 179.9° |
| C5 | C6 | N2 | C7 | 62.7° | 142.7° |
| C5 | C6 | C49 | C50 | 3.7° | 0.1° |
| C5 | C6 | N2 | H8 | 117.3° | 37.2° |
| C5 | C6 | C49 | H61 | 176.3° | 180.0° |
| C6 | N2 | C7 | H8 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 169.6° | 174.5° |
| C6 | N2 | C7 | N14 | 7.8° | 5.2° |
| N2 | C6 | C49 | C50 | 178.3° | 180.0° |
| N2 | C6 | C5 | H7 | 3.3° | 0.1° |
| N2 | C6 | C49 | H61 | 1.7° | 0.1° |
| N2 | C7 | C8 | N14 | 177.4° | 179.7° |
| N2 | C7 | C8 | CL1 | 1.8° | 0.4° |
| N2 | C7 | C8 | C9 | 179.9° | 179.7° |
| N2 | C7 | N14 | C10 | 179.4° | 179.7° |
| C7 | N2 | C6 | C49 | 111.9° | 37.4° |
| C7 | C8 | CL1 | C9 | 178.2° | 179.9° |
| C7 | C8 | C9 | N3 | 0.5° | 0.0° |
| C8 | C7 | N14 | C10 | 3.0° | 0.0° |
| C8 | C7 | N2 | H8 | 10.4° | 5.6° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| CL1 | C8 | C9 | N3 | 178.8° | 180.0° |
| CL1 | C8 | C7 | N14 | 179.2° | 180.0° |
| CL1 | C8 | C9 | H9 | 1.2° | 0.1° |
| C8 | C9 | N3 | H9 | 180.0° | 180.0° |
| C8 | C9 | N3 | C10 | 0.9° | 0.0° |
| C9 | C8 | C7 | N14 | 2.6° | 0.1° |
| C9 | N3 | C10 | N4 | 178.6° | 180.0° |
| C9 | N3 | C10 | N14 | 0.4° | 0.1° |
| N3 | C10 | N4 | N14 | 179.1° | 179.9° |
| N3 | C10 | N4 | C11 | 163.1° | 0.7° |
| N3 | C10 | N4 | C48 | 11.0° | 124.9° |
| N3 | C10 | N14 | C7 | 1.6° | 0.1° |
| C10 | N3 | C9 | H9 | 179.1° | 179.9° |
| C10 | N4 | C11 | C48 | 154.0° | 124.1° |
| C10 | N4 | C11 | C12 | 84.8° | 174.1° |
| C10 | N4 | C48 | C47 | 106.1° | 174.1° |
| N4 | C10 | N14 | C7 | 179.4° | 179.9° |
| C10 | N4 | C11 | H10 | 154.9° | 54.1° |
| C10 | N4 | C11 | H11 | 35.4° | 65.9° |
| C10 | N4 | C48 | H59 | 133.8° | 65.9° |
| C10 | N4 | C48 | H60 | 13.9° | 54.2° |
| N4 | C11 | C12 | H10 | 120.2° | 120.0° |
| N4 | C11 | C12 | H11 | 120.2° | 120.0° |
| N4 | C11 | C12 | C13 | 22.5° | 59.2° |
| C11 | N4 | C48 | C47 | 48.6° | 61.8° |
| C11 | N4 | C10 | N14 | 17.8° | 179.2° |
| N4 | C11 | H10 | H11 | 119.2° | 120.0° |
| N4 | C11 | C12 | H12 | 142.8° | 60.8° |
| N4 | C11 | C12 | H13 | 97.7° | 179.1° |
| C11 | N4 | C48 | H59 | 71.5° | 58.2° |
| C11 | N4 | C48 | H60 | 168.7° | 178.3° |
| C11 | C12 | C13 | H12 | 120.2° | 120.0° |
| C11 | C12 | C13 | H13 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 156.1° | 177.6° |
| C11 | C12 | C13 | C47 | 34.5° | 57.6° |
| C12 | C11 | N4 | C48 | 69.2° | 61.8° |
| C12 | C11 | H10 | H11 | 119.3° | 120.0° |
| C11 | C12 | H12 | H13 | 119.3° | 120.1° |
| C11 | C12 | C13 | H14 | 85.0° | 62.3° |
| C12 | C13 | C14 | C47 | 123.2° | 119.7° |
| C12 | C13 | C14 | H14 | 118.8° | 120.1° |
| C12 | C13 | C14 | N5 | 73.9° | 180.0° |
| C12 | C13 | C14 | O4 | 107.8° | 0.0° |
| C12 | C13 | C47 | H14 | 119.6° | 119.9° |
| C12 | C13 | C47 | C48 | 54.4° | 57.6° |
| C13 | C12 | C11 | H10 | 97.7° | 179.2° |
| C13 | C12 | C11 | H11 | 142.8° | 60.8° |
| C13 | C12 | H12 | H13 | 119.3° | 120.0° |
| C12 | C13 | C47 | H57 | 66.3° | 62.3° |
| C12 | C13 | C47 | H58 | 175.1° | 177.6° |
| C13 | C14 | N5 | O4 | 178.3° | 180.0° |
| C13 | C14 | N5 | C15 | 155.7° | 180.0° |
| C14 | C13 | C47 | H14 | 118.2° | 120.2° |
| C14 | C13 | C47 | C48 | 176.6° | 177.5° |
| C14 | C13 | C12 | H12 | 35.8° | 57.6° |
| C14 | C13 | C12 | H13 | 83.7° | 62.5° |
| C13 | C14 | N5 | H15 | 24.3° | 0.0° |
| C14 | C13 | C47 | H57 | 56.0° | 57.6° |
| C14 | C13 | C47 | H58 | 62.7° | 62.5° |
| C14 | N5 | C15 | H15 | 180.0° | 180.0° |
| C14 | N5 | C15 | C16 | 78.4° | 180.0° |
| N5 | C14 | C13 | C47 | 49.3° | 60.3° |
| N5 | C14 | C13 | H14 | 167.3° | 59.9° |
| C14 | N5 | C15 | H17 | 161.1° | 60.0° |
| C14 | N5 | C15 | H16 | 42.1° | 60.0° |
| N5 | C15 | C16 | H17 | 120.5° | 120.0° |
| N5 | C15 | C16 | H16 | 120.4° | 120.0° |
| N5 | C15 | C16 | C17 | 105.1° | 180.0° |
| C15 | N5 | C14 | O4 | 22.5° | 0.0° |
| N5 | C15 | H17 | H16 | 118.5° | 120.0° |
| N5 | C15 | C16 | H19 | 15.5° | 60.0° |
| N5 | C15 | C16 | H18 | 134.4° | 60.0° |
| C15 | C16 | C17 | H19 | 120.5° | 120.0° |
| C15 | C16 | C17 | H18 | 120.6° | 120.0° |
| C15 | C16 | C17 | C18 | 162.6° | 180.0° |
| C16 | C15 | N5 | H15 | 101.6° | 0.0° |
| C16 | C15 | H17 | H16 | 118.6° | 120.0° |
| C15 | C16 | H19 | H18 | 118.3° | 120.0° |
| C15 | C16 | C17 | H20 | 76.9° | 60.0° |
| C15 | C16 | C17 | H21 | 42.0° | 60.0° |
| C16 | C17 | C18 | H20 | 120.6° | 120.0° |
| C16 | C17 | C18 | H21 | 120.6° | 120.0° |
| C16 | C17 | C18 | C19 | 112.7° | 180.0° |
| C17 | C16 | C15 | H17 | 134.4° | 60.0° |
| C17 | C16 | C15 | H16 | 15.4° | 60.0° |
| C17 | C16 | H19 | H18 | 118.3° | 120.0° |
| C16 | C17 | H20 | H21 | 118.2° | 120.0° |
| C16 | C17 | C18 | H22 | 126.5° | 60.0° |
| C16 | C17 | C18 | H23 | 8.1° | 60.0° |
| C17 | C18 | C19 | H22 | 120.8° | 120.0° |
| C17 | C18 | C19 | H23 | 120.8° | 120.0° |
| C17 | C18 | C19 | N6 | 99.6° | 180.0° |
| C17 | C18 | C19 | O3 | 85.0° | 0.0° |
| C18 | C17 | C16 | H19 | 42.0° | 60.0° |
| C18 | C17 | C16 | H18 | 76.9° | 60.0° |
| C18 | C17 | H20 | H21 | 118.2° | 120.0° |
| C17 | C18 | H22 | H23 | 117.6° | 120.0° |
| C18 | C19 | N6 | O3 | 175.4° | 180.0° |
| C18 | C19 | N6 | C20 | 22.2° | 180.0° |
| C18 | C19 | N6 | C22 | 166.4° | 0.3° |
| C19 | C18 | C17 | H20 | 7.9° | 60.0° |
| C19 | C18 | C17 | H21 | 126.7° | 60.0° |
| C19 | C18 | H22 | H23 | 117.6° | 120.0° |
| C19 | N6 | C20 | C22 | 171.8° | 179.7° |
| C19 | N6 | C20 | C21 | 169.1° | 126.4° |
| C19 | N6 | C22 | C23 | 132.1° | 126.4° |
| N6 | C19 | C18 | H22 | 139.6° | 60.0° |
| N6 | C19 | C18 | H23 | 21.2° | 60.0° |
| C19 | N6 | C20 | H24 | 70.2° | 6.6° |
| C19 | N6 | C20 | H25 | 48.4° | 113.8° |
| C19 | N6 | C22 | H29 | 108.0° | 113.8° |
| C19 | N6 | C22 | H28 | 12.2° | 6.6° |
| N6 | C20 | C21 | H24 | 120.7° | 119.8° |
| N6 | C20 | C21 | H25 | 120.7° | 119.8° |
| C20 | N6 | C22 | C23 | 40.2° | 53.9° |
| N6 | C20 | C21 | C24 | 46.8° | 54.6° |
| C20 | N6 | C19 | O3 | 153.2° | 0.0° |
| N6 | C20 | H24 | H25 | 117.8° | 120.4° |
| N6 | C20 | C21 | H27 | 167.5° | 65.3° |
| N6 | C20 | C21 | H26 | 73.8° | 174.6° |
| C20 | N6 | C22 | H29 | 79.7° | 65.9° |
| C20 | N6 | C22 | H28 | 160.1° | 173.7° |
| C21 | C20 | N6 | C22 | 19.1° | 53.9° |
| C20 | C21 | C24 | C23 | 12.4° | 61.1° |
| C20 | C21 | C24 | H27 | 120.6° | 119.9° |
| C20 | C21 | C24 | H26 | 120.6° | 120.0° |
| C20 | C21 | C24 | N7 | 116.2° | 178.6° |
| C21 | C20 | H24 | H25 | 117.8° | 120.3° |
| C20 | C21 | H27 | H26 | 118.1° | 120.1° |
| C20 | C21 | C24 | H32 | 127.7° | 58.6° |
| N6 | C22 | C23 | H29 | 119.9° | 119.8° |
| N6 | C22 | C23 | H28 | 119.9° | 119.7° |
| N6 | C22 | C23 | C24 | 73.6° | 54.6° |
| C22 | N6 | C19 | O3 | 18.2° | 179.7° |
| C22 | N6 | C20 | H24 | 101.6° | 173.7° |
| C22 | N6 | C20 | H25 | 139.8° | 65.9° |
| N6 | C22 | H29 | H28 | 120.4° | 120.3° |
| N6 | C22 | C23 | H30 | 166.9° | 174.6° |
| N6 | C22 | C23 | H31 | 45.9° | 65.3° |
| C22 | C23 | C24 | H30 | 119.5° | 119.9° |
| C22 | C23 | C24 | H31 | 119.5° | 119.9° |
| C22 | C23 | C24 | C21 | 44.4° | 61.1° |
| C22 | C23 | C24 | N7 | 172.8° | 178.7° |
| C23 | C22 | H29 | H28 | 120.4° | 120.4° |
| C22 | C23 | H30 | H31 | 121.5° | 120.1° |
| C22 | C23 | C24 | H32 | 70.8° | 58.8° |
| C23 | C24 | C21 | N7 | 128.6° | 120.2° |
| C23 | C24 | C21 | H32 | 115.3° | 119.8° |
| C23 | C24 | N7 | H32 | 116.1° | 119.7° |
| C23 | C24 | N7 | C25 | 145.8° | 119.7° |
| C23 | C24 | N7 | N10 | 31.3° | 60.0° |
| C23 | C24 | C21 | H27 | 133.0° | 58.8° |
| C23 | C24 | C21 | H26 | 108.2° | 178.9° |
| C24 | C23 | C22 | H29 | 46.2° | 65.2° |
| C24 | C23 | C22 | H28 | 166.5° | 174.3° |
| C24 | C23 | H30 | H31 | 121.5° | 120.1° |
| C21 | C24 | N7 | H32 | 115.6° | 120.0° |
| C21 | C24 | N7 | C25 | 85.9° | 120.0° |
| C21 | C24 | N7 | N10 | 97.0° | 60.3° |
| C24 | C21 | C20 | H24 | 73.9° | 174.4° |
| C24 | C21 | C20 | H25 | 167.5° | 65.1° |
| C24 | C21 | H27 | H26 | 118.0° | 120.0° |
| C21 | C24 | C23 | H30 | 163.9° | 179.0° |
| C21 | C24 | C23 | H31 | 75.1° | 58.8° |
| C24 | N7 | C25 | N10 | 177.4° | 179.8° |
| C24 | N7 | C25 | C26 | 179.6° | 179.8° |
| C24 | N7 | C25 | C31 | 0.8° | 0.5° |
| C24 | N7 | N10 | C32 | 178.3° | 179.9° |
| N7 | C24 | C21 | H27 | 4.4° | 61.4° |
| N7 | C24 | C21 | H26 | 123.2° | 58.7° |
| N7 | C24 | C23 | H30 | 67.7° | 58.8° |
| N7 | C24 | C23 | H31 | 53.2° | 61.4° |
| N7 | C25 | C26 | C31 | 178.9° | 179.7° |
| N7 | C25 | C26 | C27 | 179.2° | 179.7° |
| N7 | C25 | C31 | C30 | 164.6° | 162.3° |
| C25 | N7 | N10 | C32 | 4.2° | 0.3° |
| N7 | C25 | C26 | C32 | 0.7° | 0.2° |
| C25 | N7 | C24 | H32 | 29.7° | 0.0° |
| N7 | C25 | C31 | H41 | 75.6° | 77.9° |
| N7 | C25 | C31 | H42 | 44.7° | 42.5° |
| C25 | C26 | C27 | C32 | 178.1° | 179.9° |
| C25 | C26 | C27 | N8 | 14.2° | 11.3° |
| C26 | C25 | C31 | C30 | 14.0° | 18.1° |
| C26 | C25 | N7 | N10 | 3.0° | 0.0° |
| C25 | C26 | C32 | N10 | 2.0° | 0.4° |
| C25 | C26 | C32 | N11 | 180.0° | 179.8° |
| C25 | C26 | C27 | H33 | 134.2° | 108.2° |
| C25 | C26 | C27 | H34 | 105.7° | 130.8° |
| C26 | C25 | C31 | H41 | 105.8° | 101.8° |
| C26 | C25 | C31 | H42 | 133.9° | 137.8° |
| C26 | C27 | N8 | H33 | 119.9° | 119.4° |
| C26 | C27 | N8 | H34 | 120.0° | 119.4° |
| C26 | C27 | N8 | C28 | 128.8° | 135.7° |
| C26 | C27 | N8 | C30 | 48.6° | 44.3° |
| C27 | C26 | C25 | C31 | 2.0° | 0.6° |
| C27 | C26 | C32 | N10 | 176.3° | 179.5° |
| C27 | C26 | C32 | N11 | 1.7° | 0.2° |
| C26 | C27 | H33 | H34 | 120.1° | 121.0° |
| C27 | N8 | C28 | C30 | 177.1° | 180.0° |
| C27 | N8 | C28 | N9 | 20.7° | 5.4° |
| C27 | N8 | C28 | O2 | 158.0° | 174.7° |
| C27 | N8 | C30 | C31 | 67.8° | 64.5° |
| N8 | C27 | C26 | C32 | 163.8° | 168.8° |
| N8 | C27 | H33 | H34 | 120.1° | 121.1° |
| C27 | N8 | C30 | H39 | 172.0° | 55.4° |
| C27 | N8 | C30 | H40 | 52.3° | 175.6° |
| N8 | C28 | N9 | O2 | 178.7° | 179.9° |
| N8 | C28 | N9 | C29 | 171.2° | 174.5° |
| C28 | N8 | C30 | C31 | 109.5° | 115.5° |
| N8 | C28 | N9 | H35 | 8.8° | 5.5° |
| C28 | N8 | C27 | H33 | 8.8° | 104.9° |
| C28 | N8 | C27 | H34 | 111.3° | 16.3° |
| C28 | N8 | C30 | H39 | 10.6° | 124.6° |
| C28 | N8 | C30 | H40 | 130.3° | 4.4° |
| C28 | N9 | C29 | H35 | 180.0° | 180.0° |
| N9 | C28 | N8 | C30 | 162.2° | 174.6° |
| C28 | N9 | C29 | H38 | 180.0° | 59.9° |
| C28 | N9 | C29 | H36 | 60.0° | 60.0° |
| C28 | N9 | C29 | H37 | 60.0° | 180.0° |
| C29 | N9 | C28 | O2 | 7.5° | 5.5° |
| N9 | C29 | H38 | H36 | 120.0° | 119.9° |
| N9 | C29 | H38 | H37 | 120.0° | 120.1° |
| N9 | C29 | H36 | H37 | 120.0° | 120.0° |
| O2 | C28 | N8 | C30 | 19.1° | 5.3° |
| O2 | C28 | N9 | H35 | 172.5° | 174.4° |
| N8 | C30 | C31 | H39 | 120.1° | 119.9° |
| N8 | C30 | C31 | H40 | 120.1° | 119.9° |
| N8 | C30 | C31 | C25 | 46.4° | 45.4° |
| C30 | N8 | C27 | H33 | 168.5° | 75.1° |
| C30 | N8 | C27 | H34 | 71.4° | 163.7° |
| N8 | C30 | H39 | H40 | 119.6° | 120.1° |
| N8 | C30 | C31 | H41 | 73.5° | 74.4° |
| N8 | C30 | C31 | H42 | 166.2° | 165.2° |
| C30 | C31 | C25 | H41 | 119.9° | 119.9° |
| C30 | C31 | C25 | H42 | 119.9° | 119.7° |
| C31 | C30 | H39 | H40 | 119.5° | 120.2° |
| C30 | C31 | H41 | H42 | 120.4° | 120.3° |
| C31 | C25 | N7 | N10 | 178.2° | 179.7° |
| C31 | C25 | C26 | C32 | 179.5° | 179.5° |
| C25 | C31 | C30 | H39 | 166.5° | 74.4° |
| C25 | C31 | C30 | H40 | 73.8° | 165.3° |
| C25 | C31 | H41 | H42 | 120.4° | 120.3° |
| N7 | N10 | C32 | C26 | 3.7° | 0.4° |
| N7 | N10 | C32 | N11 | 178.3° | 179.8° |
| N10 | N7 | C24 | H32 | 147.4° | 179.8° |
| N10 | C32 | C26 | N11 | 178.0° | 179.8° |
| N10 | C32 | N11 | C33 | 49.1° | 94.8° |
| N10 | C32 | N11 | C46 | 127.3° | 85.5° |
| C26 | C32 | N11 | C33 | 128.6° | 85.4° |
| C26 | C32 | N11 | C46 | 55.0° | 94.3° |
| C32 | C26 | C27 | H33 | 43.9° | 71.7° |
| C32 | C26 | C27 | H34 | 76.2° | 49.3° |
| C32 | N11 | C33 | C46 | 176.4° | 179.7° |
| C32 | N11 | C33 | C34 | 6.8° | 13.6° |
| C32 | N11 | C33 | C43 | 174.9° | 166.4° |
| C32 | N11 | C46 | C45 | 158.0° | 135.4° |
| C32 | N11 | C46 | H55 | 37.8° | 15.7° |
| C32 | N11 | C46 | H56 | 81.7° | 105.2° |
| N11 | C33 | C34 | C43 | 178.3° | 180.0° |
| N11 | C33 | C34 | C35 | 179.3° | 179.8° |
| N11 | C33 | C43 | C42 | 178.2° | 179.7° |
| N11 | C33 | C43 | C44 | 0.6° | 0.6° |
| C33 | N11 | C46 | C45 | 25.6° | 44.3° |
| N11 | C33 | C34 | H43 | 0.7° | 0.2° |
| C33 | N11 | C46 | H55 | 145.9° | 164.0° |
| C33 | N11 | C46 | H56 | 94.7° | 75.1° |
| C33 | C34 | C35 | H43 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 179.5° | 180.0° |
| C33 | C34 | C35 | C37 | 0.1° | 0.0° |
| C34 | C33 | C43 | C42 | 0.2° | 0.3° |
| C34 | C33 | C43 | C44 | 178.9° | 179.4° |
| C34 | C33 | N11 | C46 | 176.8° | 166.7° |
| C34 | C35 | C36 | C37 | 179.5° | 180.0° |
| C34 | C35 | C36 | F1 | 139.3° | 30.0° |
| C34 | C35 | C36 | F2 | 20.7° | 150.0° |
| C34 | C35 | C37 | C38 | 179.0° | 179.9° |
| C34 | C35 | C37 | C42 | 2.3° | 0.1° |
| C35 | C34 | C33 | C43 | 1.0° | 0.2° |
| C34 | C35 | C36 | H44 | 100.4° | 90.0° |
| C35 | C36 | F1 | F2 | 122.2° | 120.0° |
| C35 | C36 | F1 | H44 | 118.9° | 120.0° |
| C35 | C36 | F2 | H44 | 119.6° | 120.0° |
| C36 | C35 | C37 | C38 | 1.5° | 0.1° |
| C36 | C35 | C37 | C42 | 178.3° | 179.9° |
| C36 | C35 | C34 | H43 | 0.5° | 0.0° |
| F1 | C36 | F2 | H44 | 119.0° | 120.0° |
| F1 | C36 | C35 | C37 | 40.2° | 150.0° |
| F2 | C36 | C35 | C37 | 158.8° | 30.0° |
| C35 | C37 | C38 | C42 | 176.7° | 179.9° |
| C35 | C37 | C38 | C39 | 144.9° | 130.0° |
| C35 | C37 | C38 | C41 | 39.0° | 50.4° |
| C35 | C37 | C42 | C43 | 3.5° | 0.0° |
| C37 | C35 | C34 | H43 | 179.9° | 180.0° |
| C37 | C35 | C36 | H44 | 80.2° | 90.0° |
| C35 | C37 | C42 | H50 | 176.5° | 180.0° |
| C37 | C38 | C39 | C41 | 176.8° | 179.6° |
| C37 | C38 | C39 | N12 | 179.5° | 180.0° |
| C37 | C38 | C41 | N13 | 179.2° | 179.8° |
| C38 | C37 | C42 | C43 | 179.7° | 179.9° |
| C37 | C38 | C39 | H45 | 0.5° | 0.1° |
| C37 | C38 | C41 | H49 | 0.8° | 0.1° |
| C38 | C37 | C42 | H50 | 0.3° | 0.1° |
| C38 | C39 | N12 | H45 | 180.0° | 180.0° |
| C38 | C39 | N12 | C40 | 178.3° | 180.0° |
| C38 | C39 | N12 | N13 | 2.3° | 0.0° |
| C39 | C38 | C41 | N13 | 2.3° | 0.5° |
| C39 | C38 | C37 | C42 | 38.4° | 49.9° |
| C39 | C38 | C41 | H49 | 177.7° | 179.7° |
| C39 | N12 | C40 | N13 | 179.3° | 180.0° |
| C39 | N12 | N13 | C41 | 0.8° | 0.3° |
| N12 | C39 | C38 | C41 | 2.7° | 0.3° |
| C39 | N12 | C40 | H46 | 179.4° | 90.0° |
| C39 | N12 | C40 | H47 | 60.6° | 150.0° |
| C39 | N12 | C40 | H48 | 59.4° | 30.0° |
| C40 | N12 | N13 | C41 | 179.7° | 179.7° |
| C40 | N12 | C39 | H45 | 1.7° | 0.0° |
| N12 | C40 | H46 | H47 | 120.0° | 120.0° |
| N12 | C40 | H46 | H48 | 120.0° | 120.0° |
| N12 | C40 | H47 | H48 | 120.0° | 120.0° |
| N12 | N13 | C41 | C38 | 1.0° | 0.5° |
| N13 | N12 | C39 | H45 | 177.7° | 180.0° |
| N13 | N12 | C40 | H46 | 0.0° | 90.0° |
| N13 | N12 | C40 | H47 | 120.0° | 30.0° |
| N13 | N12 | C40 | H48 | 120.0° | 150.0° |
| N12 | N13 | C41 | H49 | 179.0° | 179.7° |
| N13 | C41 | C38 | H49 | 180.0° | 179.8° |
| C41 | C38 | C37 | C42 | 137.7° | 129.7° |
| C41 | C38 | C39 | H45 | 177.3° | 179.7° |
| C37 | C42 | C43 | H50 | 180.0° | 179.9° |
| C37 | C42 | C43 | C33 | 2.5° | 0.2° |
| C37 | C42 | C43 | C44 | 178.8° | 179.5° |
| C42 | C43 | C33 | C44 | 178.8° | 179.7° |
| C42 | C43 | C44 | C45 | 149.9° | 159.5° |
| C42 | C43 | C44 | H51 | 29.7° | 80.1° |
| C42 | C43 | C44 | H52 | 89.9° | 39.3° |
| C33 | C43 | C44 | C45 | 28.8° | 20.7° |
| C43 | C33 | N11 | C46 | 1.5° | 13.3° |
| C43 | C33 | C34 | H43 | 179.0° | 179.8° |
| C33 | C43 | C42 | H50 | 177.5° | 179.9° |
| C33 | C43 | C44 | H51 | 149.0° | 99.6° |
| C33 | C43 | C44 | H52 | 91.3° | 141.0° |
| C43 | C44 | C45 | H51 | 120.2° | 120.3° |
| C43 | C44 | C45 | H52 | 120.2° | 120.2° |
| C43 | C44 | C45 | C46 | 55.4° | 51.2° |
| C44 | C43 | C42 | H50 | 1.2° | 0.4° |
| C43 | C44 | H51 | H52 | 119.5° | 119.4° |
| C43 | C44 | C45 | H53 | 64.8° | 171.2° |
| C43 | C44 | C45 | H54 | 175.7° | 68.4° |
| C44 | C45 | C46 | H53 | 120.3° | 120.0° |
| C44 | C45 | C46 | H54 | 120.2° | 119.7° |
| C44 | C45 | C46 | N11 | 53.6° | 63.0° |
| C45 | C44 | H51 | H52 | 119.5° | 119.5° |
| C44 | C45 | H53 | H54 | 119.3° | 120.3° |
| C44 | C45 | C46 | H55 | 173.9° | 177.3° |
| C44 | C45 | C46 | H56 | 66.6° | 56.6° |
| C45 | C46 | N11 | H55 | 120.3° | 119.7° |
| C45 | C46 | N11 | H56 | 120.3° | 119.5° |
| C46 | C45 | C44 | H51 | 175.6° | 69.0° |
| C46 | C45 | C44 | H52 | 64.7° | 171.5° |
| C46 | C45 | H53 | H54 | 119.3° | 120.1° |
| C45 | C46 | H55 | H56 | 119.3° | 120.5° |
| N11 | C46 | C45 | H53 | 66.6° | 177.1° |
| N11 | C46 | C45 | H54 | 173.8° | 56.8° |
| N11 | C46 | H55 | H56 | 119.2° | 120.8° |
| O3 | C19 | C18 | H22 | 35.7° | 120.0° |
| O3 | C19 | C18 | H23 | 154.2° | 120.0° |
| O4 | C14 | C13 | C47 | 129.0° | 119.7° |
| O4 | C14 | C13 | H14 | 11.0° | 120.1° |
| O4 | C14 | N5 | H15 | 157.5° | 180.0° |
| C13 | C47 | C48 | H57 | 120.6° | 119.9° |
| C13 | C47 | C48 | H58 | 120.6° | 120.0° |
| C13 | C47 | C48 | N4 | 11.8° | 59.2° |
| C47 | C13 | C12 | H12 | 85.7° | 62.3° |
| C47 | C13 | C12 | H13 | 154.8° | 177.6° |
| C13 | C47 | H57 | H58 | 117.9° | 120.1° |
| C13 | C47 | C48 | H59 | 131.9° | 60.8° |
| C13 | C47 | C48 | H60 | 108.3° | 179.2° |
| C47 | C48 | N4 | H59 | 120.1° | 120.0° |
| C47 | C48 | N4 | H60 | 120.1° | 119.9° |
| C48 | C47 | C13 | H14 | 65.2° | 62.3° |
| C48 | C47 | H57 | H58 | 118.0° | 120.1° |
| C47 | C48 | H59 | H60 | 119.8° | 119.9° |
| C48 | N4 | C10 | N14 | 169.9° | 55.0° |
| C48 | N4 | C11 | H10 | 51.1° | 178.2° |
| C48 | N4 | C11 | H11 | 170.6° | 58.2° |
| N4 | C48 | C47 | H57 | 108.8° | 60.7° |
| N4 | C48 | C47 | H58 | 132.5° | 179.1° |
| N4 | C48 | H59 | H60 | 119.8° | 120.0° |
| N14 | C7 | N2 | H8 | 172.2° | 174.7° |
| C6 | C49 | C50 | H61 | 180.0° | 179.9° |
| C6 | C49 | C50 | C2 | 3.7° | 0.1° |
| C6 | C49 | C50 | C51 | 178.3° | 180.0° |
| C49 | C6 | C5 | H7 | 178.0° | 180.0° |
| C49 | C6 | N2 | H8 | 68.1° | 142.7° |
| C49 | C50 | C2 | C51 | 178.0° | 180.0° |
| C49 | C50 | C51 | C52 | 177.6° | 180.0° |
| C49 | C50 | C51 | H62 | 2.3° | 0.0° |
| C2 | C50 | C51 | C52 | 0.3° | 0.0° |
| C50 | C2 | N1 | C56 | 3.5° | 0.3° |
| C2 | C50 | C49 | H61 | 176.3° | 180.0° |
| C2 | C50 | C51 | H62 | 179.7° | 180.0° |
| C50 | C51 | C52 | H62 | 180.0° | 180.0° |
| C50 | C51 | C52 | O5 | 179.3° | 180.0° |
| C50 | C51 | C52 | C56 | 0.5° | 0.3° |
| C51 | C50 | C49 | H61 | 1.7° | 0.1° |
| C51 | C52 | O5 | C56 | 179.9° | 179.7° |
| C51 | C52 | O5 | C53 | 1.8° | 0.0° |
| C51 | C52 | C56 | N1 | 1.2° | 0.3° |
| C51 | C52 | C56 | O7 | 178.5° | 179.8° |
| C52 | O5 | C53 | C54 | 175.7° | 180.0° |
| O5 | C52 | C56 | N1 | 178.9° | 180.0° |
| O5 | C52 | C56 | O7 | 1.6° | 0.1° |
| O5 | C52 | C51 | H62 | 0.7° | 0.0° |
| C52 | O5 | C53 | H63 | 55.7° | 59.9° |
| C52 | O5 | C53 | H64 | 64.4° | 60.0° |
| O5 | C53 | C54 | H63 | 119.9° | 120.1° |
| O5 | C53 | C54 | H64 | 120.0° | 119.9° |
| O5 | C53 | C54 | N15 | 150.2° | 180.0° |
| O5 | C53 | C54 | O6 | 30.1° | 0.0° |
| C53 | O5 | C52 | C56 | 178.4° | 179.7° |
| O5 | C53 | H63 | H64 | 120.2° | 120.0° |
| C53 | C54 | N15 | O6 | 179.7° | 180.0° |
| C53 | C54 | N15 | C55 | 170.0° | 180.0° |
| C54 | C53 | H63 | H64 | 120.1° | 120.0° |
| C53 | C54 | N15 | H65 | 10.0° | 0.0° |
| C54 | N15 | C55 | H65 | 180.0° | 180.0° |
| N15 | C54 | C53 | H63 | 30.2° | 60.0° |
| N15 | C54 | C53 | H64 | 89.9° | 60.0° |
| C54 | N15 | C55 | H68 | 180.0° | 60.0° |
| C54 | N15 | C55 | H66 | 60.0° | 60.0° |
| C54 | N15 | C55 | H67 | 60.0° | 180.0° |
| C55 | N15 | C54 | O6 | 10.3° | 0.0° |
| N15 | C55 | H68 | H66 | 120.0° | 119.9° |
| N15 | C55 | H68 | H67 | 120.0° | 119.9° |
| N15 | C55 | H66 | H67 | 120.0° | 120.0° |
| O6 | C54 | C53 | H63 | 150.0° | 120.1° |
| O6 | C54 | C53 | H64 | 89.9° | 120.0° |
| O6 | C54 | N15 | H65 | 169.7° | 180.0° |
| N1 | C56 | C52 | O7 | 177.4° | 179.9° |
| C56 | N1 | C1 | H3 | 1.6° | 117.1° |
| C56 | N1 | C1 | H1 | 121.5° | 2.9° |
| C56 | N1 | C1 | H2 | 118.4° | 123.0° |
| C56 | C52 | C51 | H62 | 179.5° | 179.7° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H6 | C4 | H5 | H4 | 120.0° | 120.0° |
| H35 | N9 | C29 | H38 | 0.0° | 120.0° |
| H35 | N9 | C29 | H36 | 120.0° | 120.0° |
| H35 | N9 | C29 | H37 | 120.0° | 0.1° |
| H10 | C11 | C12 | H12 | 22.5° | 59.3° |
| H10 | C11 | C12 | H13 | 142.1° | 60.9° |
| H11 | C11 | C12 | H12 | 97.0° | 179.2° |
| H11 | C11 | C12 | H13 | 22.5° | 59.1° |
| H12 | C12 | C13 | H14 | 154.7° | 177.7° |
| H13 | C12 | C13 | H14 | 35.2° | 57.6° |
| H14 | C13 | C47 | H57 | 174.1° | 177.8° |
| H14 | C13 | C47 | H58 | 55.5° | 57.7° |
| H15 | N5 | C15 | H17 | 18.9° | 120.0° |
| H15 | N5 | C15 | H16 | 137.9° | 120.0° |
| H17 | C15 | C16 | H19 | 105.0° | 180.0° |
| H17 | C15 | C16 | H18 | 13.9° | 60.0° |
| H16 | C15 | C16 | H19 | 135.9° | 60.0° |
| H16 | C15 | C16 | H18 | 105.2° | 180.0° |
| H19 | C16 | C17 | H20 | 162.6° | 180.0° |
| H19 | C16 | C17 | H21 | 78.6° | 60.0° |
| H18 | C16 | C17 | H20 | 43.7° | 60.0° |
| H18 | C16 | C17 | H21 | 162.5° | 180.0° |
| H20 | C17 | C18 | H22 | 112.9° | 180.0° |
| H20 | C17 | C18 | H23 | 128.7° | 60.0° |
| H21 | C17 | C18 | H22 | 5.9° | 60.0° |
| H21 | C17 | C18 | H23 | 112.5° | 180.0° |
| H24 | C20 | C21 | H27 | 46.8° | 54.5° |
| H24 | C20 | C21 | H26 | 165.5° | 65.6° |
| H25 | C20 | C21 | H27 | 71.8° | 174.9° |
| H25 | C20 | C21 | H26 | 46.9° | 54.8° |
| H27 | C21 | C24 | H32 | 111.6° | 178.6° |
| H26 | C21 | C24 | H32 | 7.1° | 61.3° |
| H29 | C22 | C23 | H30 | 73.3° | 54.8° |
| H29 | C22 | C23 | H31 | 165.7° | 174.9° |
| H28 | C22 | C23 | H30 | 47.0° | 65.7° |
| H28 | C22 | C23 | H31 | 74.0° | 54.4° |
| H30 | C23 | C24 | H32 | 48.7° | 61.1° |
| H31 | C23 | C24 | H32 | 169.6° | 178.7° |
| H38 | C29 | H36 | H37 | 120.0° | 120.0° |
| H39 | C30 | C31 | H41 | 46.7° | 165.7° |
| H39 | C30 | C31 | H42 | 73.6° | 45.3° |
| H40 | C30 | C31 | H41 | 166.4° | 45.5° |
| H40 | C30 | C31 | H42 | 46.1° | 74.9° |
| H46 | C40 | H47 | H48 | 120.0° | 120.0° |
| H51 | C44 | C45 | H53 | 55.4° | 50.9° |
| H51 | C44 | C45 | H54 | 64.2° | 171.4° |
| H52 | C44 | C45 | H53 | 175.0° | 68.6° |
| H52 | C44 | C45 | H54 | 55.5° | 51.9° |
| H53 | C45 | C46 | H55 | 53.6° | 57.3° |
| H53 | C45 | C46 | H56 | 173.1° | 63.3° |
| H54 | C45 | C46 | H55 | 65.9° | 63.0° |
| H54 | C45 | C46 | H56 | 53.6° | 176.4° |
| H57 | C47 | C48 | H59 | 11.3° | 179.3° |
| H57 | C47 | C48 | H60 | 131.1° | 59.3° |
| H58 | C47 | C48 | H59 | 107.5° | 59.1° |
| H58 | C47 | C48 | H60 | 12.4° | 60.9° |
| H65 | N15 | C55 | H68 | 0.0° | 120.0° |
| H65 | N15 | C55 | H66 | 120.0° | 120.0° |
| H65 | N15 | C55 | H67 | 120.0° | 0.1° |
| H68 | C55 | H66 | H67 | 120.0° | 120.0° |
