A1JK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | S46 | sing | 1.76Å | 1.73Å | Aromatic |
| C21 | C45 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.38Å | |
| N13 | C12 | doub | 1.30Å | 1.31Å | Aromatic |
| C25 | N26 | sing | 1.35Å | 1.34Å | Aromatic |
| C25 | C24 | doub | 1.35Å | 1.37Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.42Å | |
| C27 | N26 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| S46 | C12 | sing | 1.71Å | 1.74Å | Aromatic |
| C12 | N11 | sing | 1.39Å | 1.38Å | |
| N26 | N43 | sing | 1.29Å | 1.34Å | Aromatic |
| C24 | N44 | sing | 1.34Å | 1.36Å | Aromatic |
| C28 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C33 | O32 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.36Å | |
| C42 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N44 | N43 | doub | 1.29Å | 1.31Å | Aromatic |
| C31 | O32 | sing | 1.36Å | 1.37Å | |
| C31 | C41 | sing | 1.39Å | 1.38Å | Aromatic |
| C34 | N35 | sing | 1.47Å | 1.50Å | |
| N6 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| N35 | C40 | sing | 1.47Å | 1.49Å | |
| N35 | C36 | sing | 1.47Å | 1.49Å | |
| O38 | C39 | sing | 1.43Å | 1.42Å | |
| O38 | C37 | sing | 1.43Å | 1.43Å | |
| C10 | O47 | doub | 1.21Å | 1.23Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C40 | C39 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N48 | doub | 1.32Å | 1.34Å | Aromatic |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C7 | N48 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.75Å | |
| C9 | S8 | sing | 1.81Å | 1.83Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.09Å | 1.10Å | |
| C36 | H23 | sing | 1.09Å | 1.10Å | |
| C37 | H24 | sing | 1.09Å | 1.10Å | |
| C37 | H25 | sing | 1.09Å | 1.10Å | |
| C39 | H26 | sing | 1.09Å | 1.10Å | |
| C39 | H27 | sing | 1.09Å | 1.10Å | |
| C40 | H28 | sing | 1.09Å | 1.10Å | |
| C40 | H29 | sing | 1.09Å | 1.10Å | |
| C41 | H30 | sing | 1.08Å | 1.08Å | |
| C42 | H31 | sing | 1.08Å | 1.08Å | |
| C45 | H32 | sing | 1.08Å | 1.08Å | |
| C5 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H34 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.09Å | 1.10Å | |
| N11 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C19 | C18 | C17 | 120.8° | 120.1° |
| C19 | C18 | H7 | 119.6° | 120.0° |
| C18 | C19 | H8 | 119.8° | 119.9° |
| C19 | C20 | C21 | 118.9° | 119.9° |
| C20 | C19 | H8 | 119.8° | 120.0° |
| C19 | C20 | H9 | 120.5° | 120.0° |
| C18 | C17 | C16 | 121.0° | 119.9° |
| C18 | C17 | C45 | 118.8° | 120.1° |
| C17 | C18 | H7 | 119.6° | 120.0° |
| C20 | C21 | C45 | 120.8° | 119.9° |
| C20 | C21 | O22 | 123.9° | 120.0° |
| C21 | C20 | H9 | 120.5° | 120.1° |
| C16 | C17 | C45 | 120.2° | 120.0° |
| C17 | C16 | C15 | 115.2° | 109.5° |
| C17 | C16 | H5 | 108.0° | 109.4° |
| C17 | C16 | H6 | 108.0° | 109.5° |
| C17 | C45 | C21 | 120.2° | 119.9° |
| C17 | C45 | H32 | 119.9° | 120.0° |
| C16 | C15 | C14 | 128.3° | 126.0° |
| C16 | C15 | S46 | 122.8° | 126.0° |
| C15 | C16 | H5 | 108.0° | 109.5° |
| C15 | C16 | H6 | 108.0° | 109.5° |
| C15 | C14 | N13 | 117.1° | 114.6° |
| C14 | C15 | S46 | 108.8° | 108.0° |
| C15 | C14 | H4 | 121.4° | 122.7° |
| C14 | N13 | C12 | 109.7° | 116.9° |
| N13 | C14 | H4 | 121.4° | 122.7° |
| C15 | S46 | C12 | 89.4° | 90.4° |
| C45 | C21 | O22 | 115.2° | 120.0° |
| C21 | C45 | H32 | 119.9° | 120.1° |
| C21 | O22 | C23 | 118.7° | 117.0° |
| N13 | C12 | S46 | 115.0° | 110.1° |
| N13 | C12 | N11 | 120.0° | 124.9° |
| N26 | C25 | C24 | 105.1° | 106.2° |
| C25 | N26 | C27 | 128.9° | 125.9° |
| C25 | N26 | N43 | 110.9° | 108.3° |
| N26 | C25 | H12 | 127.5° | 126.9° |
| C25 | C24 | C23 | 130.0° | 126.7° |
| C25 | C24 | N44 | 108.0° | 106.5° |
| C24 | C25 | H12 | 127.5° | 126.9° |
| O22 | C23 | C24 | 109.0° | 109.5° |
| O22 | C23 | H10 | 109.6° | 109.5° |
| O22 | C23 | H11 | 109.6° | 109.5° |
| N26 | C27 | C28 | 112.4° | 109.5° |
| C27 | N26 | N43 | 120.1° | 125.9° |
| N26 | C27 | H13 | 108.7° | 109.5° |
| N26 | C27 | H14 | 108.7° | 109.5° |
| C27 | C28 | C29 | 120.1° | 119.9° |
| C27 | C28 | C42 | 121.3° | 120.0° |
| C28 | C27 | H13 | 108.7° | 109.5° |
| C28 | C27 | H14 | 108.7° | 109.4° |
| C5 | C4 | C3 | 121.9° | 120.5° |
| C5 | C4 | N6 | 116.7° | 120.3° |
| C4 | C5 | H33 | 109.5° | 109.5° |
| C4 | C5 | H34 | 109.5° | 109.5° |
| C4 | C5 | H35 | 109.5° | 109.4° |
| C23 | C24 | N44 | 122.0° | 126.8° |
| C24 | C23 | H10 | 109.6° | 109.4° |
| C24 | C23 | H11 | 109.6° | 109.5° |
| C28 | C29 | C30 | 121.1° | 120.0° |
| C29 | C28 | C42 | 118.5° | 120.1° |
| C28 | C29 | H15 | 119.5° | 120.0° |
| C29 | C30 | C31 | 119.7° | 119.9° |
| C30 | C29 | H15 | 119.4° | 120.0° |
| C29 | C30 | H17 | 120.2° | 120.1° |
| S46 | C12 | N11 | 125.0° | 125.0° |
| C12 | N11 | C10 | 125.3° | 120.0° |
| C12 | N11 | H38 | 117.4° | 120.0° |
| N26 | N43 | N44 | 106.9° | 110.2° |
| C24 | N44 | N43 | 109.2° | 108.9° |
| C28 | C42 | C41 | 121.0° | 120.1° |
| C28 | C42 | H31 | 119.5° | 119.9° |
| C30 | C31 | O32 | 113.5° | 120.0° |
| C30 | C31 | C41 | 120.1° | 119.9° |
| C31 | C30 | H17 | 120.1° | 120.0° |
| C34 | C33 | O32 | 108.5° | 109.5° |
| C33 | C34 | N35 | 112.9° | 109.5° |
| C34 | C33 | H18 | 109.7° | 109.5° |
| C34 | C33 | H19 | 109.7° | 109.4° |
| C33 | C34 | H20 | 108.6° | 109.5° |
| C33 | C34 | H21 | 108.6° | 109.5° |
| C33 | O32 | C31 | 117.1° | 117.0° |
| O32 | C33 | H18 | 109.7° | 109.5° |
| O32 | C33 | H19 | 109.7° | 109.5° |
| C3 | C4 | N6 | 121.4° | 119.2° |
| C4 | C3 | C2 | 118.3° | 118.6° |
| C4 | C3 | H16 | 120.8° | 120.7° |
| C4 | N6 | C7 | 115.5° | 120.7° |
| N11 | C10 | O47 | 123.4° | 120.0° |
| N11 | C10 | C9 | 114.7° | 120.0° |
| C10 | N11 | H38 | 117.4° | 120.0° |
| C42 | C41 | C31 | 119.5° | 119.9° |
| C42 | C41 | H30 | 120.3° | 120.1° |
| C41 | C42 | H31 | 119.5° | 120.0° |
| C3 | C2 | C1 | 122.1° | 120.4° |
| C3 | C2 | N48 | 121.3° | 119.2° |
| C2 | C3 | H16 | 120.8° | 120.7° |
| O32 | C31 | C41 | 126.2° | 120.0° |
| C31 | C41 | H30 | 120.2° | 120.1° |
| C34 | N35 | C40 | 111.8° | 111.0° |
| C34 | N35 | C36 | 112.2° | 110.9° |
| N35 | C34 | H20 | 108.6° | 109.5° |
| N35 | C34 | H21 | 108.6° | 109.4° |
| N6 | C7 | N48 | 127.8° | 121.6° |
| N6 | C7 | S8 | 116.5° | 119.2° |
| C40 | N35 | C36 | 109.5° | 110.8° |
| N35 | C40 | C39 | 109.9° | 109.3° |
| N35 | C40 | H28 | 109.4° | 109.5° |
| N35 | C40 | H29 | 109.4° | 109.6° |
| N35 | C36 | C37 | 109.9° | 109.2° |
| N35 | C36 | H22 | 109.3° | 109.5° |
| N35 | C36 | H23 | 109.4° | 109.5° |
| C39 | O38 | C37 | 109.9° | 113.8° |
| O38 | C39 | C40 | 111.4° | 109.2° |
| O38 | C39 | H26 | 109.0° | 109.5° |
| O38 | C39 | H27 | 109.0° | 109.5° |
| O38 | C37 | C36 | 111.3° | 109.3° |
| O38 | C37 | H24 | 109.0° | 109.5° |
| O38 | C37 | H25 | 109.0° | 109.6° |
| O47 | C10 | C9 | 121.9° | 120.0° |
| C10 | C9 | S8 | 116.3° | 109.5° |
| C10 | C9 | H36 | 107.7° | 109.5° |
| C10 | C9 | H37 | 107.7° | 109.5° |
| C40 | C39 | H26 | 109.0° | 109.5° |
| C40 | C39 | H27 | 109.0° | 109.5° |
| C39 | C40 | H28 | 109.4° | 109.5° |
| C39 | C40 | H29 | 109.4° | 109.5° |
| C1 | C2 | N48 | 116.6° | 120.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N48 | C7 | 115.7° | 120.8° |
| C37 | C36 | H22 | 109.4° | 109.5° |
| C37 | C36 | H23 | 109.4° | 109.5° |
| C36 | C37 | H24 | 109.0° | 109.5° |
| C36 | C37 | H25 | 109.0° | 109.5° |
| N48 | C7 | S8 | 115.7° | 119.2° |
| C7 | S8 | C9 | 102.0° | 100.0° |
| S8 | C9 | H36 | 107.7° | 109.4° |
| S8 | C9 | H37 | 107.8° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H10 | C23 | H11 | 109.4° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.4° |
| H18 | C33 | H19 | 109.5° | 109.4° |
| H20 | C34 | H21 | 109.5° | 109.4° |
| H22 | C36 | H23 | 109.5° | 109.5° |
| H24 | C37 | H25 | 109.5° | 109.5° |
| H26 | C39 | H27 | 109.5° | 109.5° |
| H28 | C40 | H29 | 109.5° | 109.5° |
| H33 | C5 | H34 | 109.5° | 109.5° |
| H33 | C5 | H35 | 109.5° | 109.5° |
| H34 | C5 | H35 | 109.4° | 109.5° |
| H36 | C9 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | C16 | 179.9° | 180.0° |
| C19 | C18 | C17 | C45 | 0.0° | 0.3° |
| C18 | C19 | C20 | H9 | 179.9° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | H9 | 180.0° | 179.9° |
| C19 | C20 | C21 | C45 | 0.1° | 0.3° |
| C19 | C20 | C21 | O22 | 179.9° | 180.0° |
| C20 | C19 | C18 | H7 | 179.9° | 180.0° |
| C18 | C17 | C16 | C45 | 179.9° | 179.7° |
| C18 | C17 | C16 | C15 | 138.2° | 89.8° |
| C18 | C17 | C45 | C21 | 0.0° | 0.6° |
| C18 | C17 | C16 | H5 | 17.4° | 150.3° |
| C18 | C17 | C16 | H6 | 100.9° | 30.3° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C18 | C17 | C45 | H32 | 180.0° | 179.8° |
| C20 | C21 | C45 | C17 | 0.1° | 0.6° |
| C20 | C21 | C45 | O22 | 179.8° | 179.7° |
| C20 | C21 | O22 | C23 | 14.1° | 0.0° |
| C21 | C20 | C19 | H8 | 179.9° | 180.0° |
| C20 | C21 | C45 | H32 | 180.0° | 179.7° |
| C17 | C16 | C15 | H5 | 120.8° | 119.9° |
| C17 | C16 | C15 | H6 | 120.9° | 120.0° |
| C17 | C16 | C15 | C14 | 88.2° | 90.0° |
| C17 | C16 | C15 | S46 | 89.4° | 89.8° |
| C16 | C17 | C45 | C21 | 179.9° | 179.7° |
| C17 | C16 | H5 | H6 | 117.4° | 120.0° |
| C16 | C17 | C18 | H7 | 0.2° | 0.0° |
| C16 | C17 | C45 | H32 | 0.1° | 0.0° |
| C45 | C17 | C16 | C15 | 41.6° | 90.0° |
| C17 | C45 | C21 | H32 | 180.0° | 179.7° |
| C17 | C45 | C21 | O22 | 179.8° | 179.7° |
| C45 | C17 | C16 | H5 | 162.5° | 30.0° |
| C45 | C17 | C16 | H6 | 79.2° | 150.0° |
| C45 | C17 | C18 | H7 | 180.0° | 179.7° |
| C16 | C15 | C14 | S46 | 177.8° | 179.8° |
| C16 | C15 | C14 | N13 | 177.7° | 180.0° |
| C16 | C15 | S46 | C12 | 177.8° | 179.9° |
| C16 | C15 | C14 | H4 | 2.3° | 0.1° |
| C15 | C16 | H5 | H6 | 117.4° | 120.0° |
| C15 | C14 | N13 | H4 | 180.0° | 179.9° |
| C15 | C14 | N13 | C12 | 0.1° | 0.0° |
| C14 | C15 | S46 | C12 | 0.2° | 0.2° |
| C14 | C15 | C16 | H5 | 32.6° | 150.1° |
| C14 | C15 | C16 | H6 | 150.9° | 30.0° |
| N13 | C14 | C15 | S46 | 0.2° | 0.2° |
| C14 | N13 | C12 | S46 | 0.1° | 0.2° |
| C14 | N13 | C12 | N11 | 179.4° | 180.0° |
| C15 | S46 | C12 | N13 | 0.2° | 0.3° |
| C15 | S46 | C12 | N11 | 179.3° | 180.0° |
| S46 | C15 | C14 | H4 | 179.8° | 180.0° |
| S46 | C15 | C16 | H5 | 149.8° | 30.2° |
| S46 | C15 | C16 | H6 | 31.5° | 150.2° |
| C45 | C21 | O22 | C23 | 165.7° | 179.7° |
| C45 | C21 | C20 | H9 | 179.9° | 179.8° |
| C21 | O22 | C23 | C24 | 84.5° | 180.0° |
| O22 | C21 | C20 | H9 | 0.1° | 0.0° |
| C21 | O22 | C23 | H10 | 35.4° | 60.0° |
| C21 | O22 | C23 | H11 | 155.5° | 60.0° |
| O22 | C21 | C45 | H32 | 0.2° | 0.0° |
| N13 | C12 | S46 | N11 | 179.5° | 179.8° |
| N13 | C12 | N11 | C10 | 179.5° | 0.1° |
| C12 | N13 | C14 | H4 | 179.9° | 179.8° |
| N13 | C12 | N11 | H38 | 0.5° | 180.0° |
| N26 | C25 | C24 | H12 | 180.0° | 179.8° |
| C25 | N26 | C27 | N43 | 176.5° | 179.9° |
| C25 | N26 | C27 | C28 | 128.4° | 125.0° |
| N26 | C25 | C24 | C23 | 177.8° | 180.0° |
| N26 | C25 | C24 | N44 | 0.1° | 0.4° |
| C25 | N26 | N43 | N44 | 0.1° | 0.3° |
| C25 | N26 | C27 | H13 | 7.9° | 4.9° |
| C25 | N26 | C27 | H14 | 111.2° | 115.1° |
| C25 | C24 | C23 | O22 | 95.6° | 0.4° |
| C24 | C25 | N26 | C27 | 176.6° | 180.0° |
| C25 | C24 | C23 | N44 | 177.6° | 179.6° |
| C24 | C25 | N26 | N43 | 0.2° | 0.0° |
| C25 | C24 | N44 | N43 | 0.0° | 0.5° |
| C25 | C24 | C23 | H10 | 24.4° | 120.4° |
| C25 | C24 | C23 | H11 | 144.5° | 119.7° |
| O22 | C23 | C24 | H10 | 119.9° | 120.0° |
| O22 | C23 | C24 | H11 | 119.9° | 120.0° |
| O22 | C23 | C24 | N44 | 86.8° | 180.0° |
| O22 | C23 | H10 | H11 | 120.2° | 120.0° |
| N26 | C27 | C28 | H13 | 120.5° | 120.1° |
| N26 | C27 | C28 | H14 | 120.5° | 120.0° |
| N26 | C27 | C28 | C29 | 62.3° | 89.8° |
| N26 | C27 | C28 | C42 | 117.4° | 90.0° |
| C27 | N26 | N43 | N44 | 177.0° | 179.6° |
| C27 | N26 | C25 | H12 | 3.4° | 0.2° |
| N26 | C27 | H13 | H14 | 118.7° | 120.0° |
| C27 | C28 | C29 | C42 | 179.7° | 179.7° |
| C27 | C28 | C29 | C30 | 179.6° | 180.0° |
| C28 | C27 | N26 | N43 | 55.1° | 54.9° |
| C27 | C28 | C42 | C41 | 179.7° | 179.8° |
| C28 | C27 | H13 | H14 | 118.6° | 119.9° |
| C27 | C28 | C29 | H15 | 0.3° | 0.0° |
| C27 | C28 | C42 | H31 | 0.3° | 0.1° |
| C5 | C4 | C3 | N6 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | N6 | C7 | 179.9° | 179.8° |
| C5 | C4 | C3 | H16 | 0.1° | 0.3° |
| C4 | C5 | H33 | H34 | 120.0° | 120.0° |
| C4 | C5 | H33 | H35 | 120.0° | 119.9° |
| C4 | C5 | H34 | H35 | 120.0° | 119.9° |
| C23 | C24 | N44 | N43 | 178.1° | 179.8° |
| C24 | C23 | H10 | H11 | 120.3° | 120.0° |
| C23 | C24 | C25 | H12 | 2.3° | 0.2° |
| C28 | C29 | C30 | H15 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C29 | C28 | C42 | C41 | 0.0° | 0.5° |
| C29 | C28 | C27 | H13 | 58.2° | 30.3° |
| C29 | C28 | C27 | H14 | 177.3° | 150.2° |
| C28 | C29 | C30 | H17 | 179.9° | 180.0° |
| C29 | C28 | C42 | H31 | 180.0° | 179.8° |
| C30 | C29 | C28 | C42 | 0.0° | 0.2° |
| C29 | C30 | C31 | H17 | 180.0° | 180.0° |
| C29 | C30 | C31 | O32 | 175.8° | 180.0° |
| C29 | C30 | C31 | C41 | 0.2° | 0.0° |
| S46 | C12 | N11 | C10 | 0.1° | 179.7° |
| S46 | C12 | N11 | H38 | 180.0° | 0.3° |
| C12 | N11 | C10 | H38 | 180.0° | 179.9° |
| C12 | N11 | C10 | O47 | 7.6° | 0.0° |
| C12 | N11 | C10 | C9 | 172.8° | 179.7° |
| N26 | N43 | N44 | C24 | 0.1° | 0.5° |
| N43 | N26 | C25 | H12 | 179.8° | 179.9° |
| N43 | N26 | C27 | H13 | 175.6° | 175.0° |
| N43 | N26 | C27 | H14 | 65.3° | 65.0° |
| N44 | C24 | C23 | H10 | 153.3° | 60.1° |
| N44 | C24 | C23 | H11 | 33.1° | 59.9° |
| N44 | C24 | C25 | H12 | 179.9° | 179.8° |
| C28 | C42 | C41 | H31 | 180.0° | 179.7° |
| C28 | C42 | C41 | C31 | 0.1° | 0.5° |
| C42 | C28 | C27 | H13 | 122.2° | 150.0° |
| C42 | C28 | C27 | H14 | 3.1° | 30.0° |
| C42 | C28 | C29 | H15 | 180.0° | 179.7° |
| C28 | C42 | C41 | H30 | 179.9° | 179.7° |
| C30 | C31 | O32 | C33 | 21.3° | 180.0° |
| C30 | C31 | C41 | C42 | 0.2° | 0.2° |
| C30 | C31 | O32 | C41 | 175.8° | 180.0° |
| C31 | C30 | C29 | H15 | 179.9° | 180.0° |
| C30 | C31 | C41 | H30 | 179.8° | 180.0° |
| C34 | C33 | O32 | H18 | 119.8° | 120.1° |
| C34 | C33 | O32 | H19 | 119.9° | 119.9° |
| C34 | C33 | O32 | C31 | 153.2° | 180.0° |
| C33 | C34 | N35 | H20 | 120.5° | 120.1° |
| C33 | C34 | N35 | H21 | 120.5° | 120.0° |
| C33 | C34 | N35 | C40 | 169.9° | 170.0° |
| C33 | C34 | N35 | C36 | 66.6° | 66.4° |
| C34 | C33 | H18 | H19 | 120.5° | 119.9° |
| C33 | C34 | H20 | H21 | 118.4° | 120.0° |
| C33 | O32 | C31 | C41 | 154.5° | 0.0° |
| O32 | C33 | C34 | N35 | 86.6° | 64.9° |
| O32 | C33 | H18 | H19 | 120.5° | 120.0° |
| O32 | C33 | C34 | H20 | 33.9° | 175.0° |
| O32 | C33 | C34 | H21 | 152.9° | 55.0° |
| C4 | C3 | C2 | H16 | 180.0° | 179.8° |
| C3 | C4 | N6 | C7 | 0.1° | 0.1° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | N48 | 0.0° | 0.5° |
| C3 | C4 | C5 | H33 | 179.8° | 89.9° |
| C3 | C4 | C5 | H34 | 59.8° | 150.0° |
| C3 | C4 | C5 | H35 | 60.1° | 30.0° |
| N6 | C4 | C3 | C2 | 0.0° | 0.3° |
| C4 | N6 | C7 | N48 | 0.1° | 0.1° |
| C4 | N6 | C7 | S8 | 179.8° | 179.7° |
| N6 | C4 | C3 | H16 | 180.0° | 179.9° |
| N6 | C4 | C5 | H33 | 0.0° | 89.7° |
| N6 | C4 | C5 | H34 | 120.0° | 30.3° |
| N6 | C4 | C5 | H35 | 120.0° | 150.3° |
| N11 | C10 | O47 | C9 | 179.6° | 179.7° |
| N11 | C10 | C9 | S8 | 77.7° | 179.7° |
| N11 | C10 | C9 | H36 | 43.2° | 59.7° |
| N11 | C10 | C9 | H37 | 161.3° | 60.3° |
| C42 | C41 | C31 | O32 | 175.3° | 179.7° |
| C42 | C41 | C31 | H30 | 180.0° | 179.8° |
| C3 | C2 | C1 | N48 | 179.8° | 179.5° |
| C3 | C2 | N48 | C7 | 0.0° | 0.5° |
| C3 | C2 | C1 | H1 | 179.8° | 89.5° |
| C3 | C2 | C1 | H2 | 60.2° | 30.4° |
| C3 | C2 | C1 | H3 | 59.8° | 150.5° |
| O32 | C31 | C30 | H17 | 4.2° | 0.0° |
| C31 | O32 | C33 | H18 | 87.0° | 59.9° |
| C31 | O32 | C33 | H19 | 33.3° | 60.1° |
| O32 | C31 | C41 | H30 | 4.7° | 0.0° |
| C41 | C31 | C30 | H17 | 179.8° | 180.0° |
| C31 | C41 | C42 | H31 | 179.9° | 179.8° |
| C34 | N35 | C40 | C36 | 125.0° | 123.7° |
| C34 | N35 | C40 | C39 | 179.7° | 177.6° |
| C34 | N35 | C36 | C37 | 179.5° | 177.6° |
| N35 | C34 | C33 | H18 | 33.2° | 175.0° |
| N35 | C34 | C33 | H19 | 153.5° | 55.1° |
| N35 | C34 | H20 | H21 | 118.5° | 119.9° |
| C34 | N35 | C36 | H22 | 60.5° | 62.5° |
| C34 | N35 | C36 | H23 | 59.4° | 57.7° |
| C34 | N35 | C40 | H28 | 59.7° | 57.7° |
| C34 | N35 | C40 | H29 | 60.2° | 62.4° |
| N6 | C7 | N48 | C2 | 0.1° | 0.3° |
| N6 | C7 | N48 | S8 | 179.7° | 179.7° |
| N6 | C7 | S8 | C9 | 17.2° | 0.3° |
| N35 | C40 | C39 | O38 | 2.0° | 56.8° |
| N35 | C40 | C39 | H28 | 120.1° | 120.0° |
| N35 | C40 | C39 | H29 | 120.1° | 120.0° |
| C40 | N35 | C36 | C37 | 54.8° | 58.6° |
| C40 | N35 | C34 | H20 | 69.6° | 69.9° |
| C40 | N35 | C34 | H21 | 49.4° | 50.0° |
| C40 | N35 | C36 | H22 | 174.8° | 61.3° |
| C40 | N35 | C36 | H23 | 65.3° | 178.6° |
| N35 | C40 | C39 | H26 | 122.3° | 176.8° |
| N35 | C40 | C39 | H27 | 118.3° | 63.1° |
| N35 | C40 | H28 | H29 | 119.8° | 120.2° |
| N35 | C36 | C37 | O38 | 1.9° | 56.8° |
| C36 | N35 | C40 | C39 | 54.7° | 58.6° |
| N35 | C36 | C37 | H22 | 120.0° | 119.9° |
| N35 | C36 | C37 | H23 | 120.1° | 119.9° |
| C36 | N35 | C34 | H20 | 53.9° | 53.7° |
| C36 | N35 | C34 | H21 | 172.9° | 173.6° |
| N35 | C36 | H22 | H23 | 119.8° | 120.1° |
| N35 | C36 | C37 | H24 | 118.4° | 63.1° |
| N35 | C36 | C37 | H25 | 122.2° | 176.9° |
| C36 | N35 | C40 | H28 | 65.3° | 178.6° |
| C36 | N35 | C40 | H29 | 174.8° | 61.3° |
| O38 | C39 | C40 | H26 | 120.3° | 119.9° |
| O38 | C39 | C40 | H27 | 120.3° | 119.9° |
| C39 | O38 | C37 | C36 | 60.6° | 58.7° |
| C39 | O38 | C37 | H24 | 59.7° | 61.2° |
| C39 | O38 | C37 | H25 | 179.1° | 178.7° |
| O38 | C39 | H26 | H27 | 119.1° | 120.2° |
| O38 | C39 | C40 | H28 | 122.0° | 176.8° |
| O38 | C39 | C40 | H29 | 118.1° | 63.2° |
| C37 | O38 | C39 | C40 | 60.7° | 58.7° |
| O38 | C37 | C36 | H24 | 120.3° | 119.9° |
| O38 | C37 | C36 | H25 | 120.3° | 120.0° |
| O38 | C37 | C36 | H22 | 118.1° | 63.1° |
| O38 | C37 | C36 | H23 | 121.9° | 176.8° |
| O38 | C37 | H24 | H25 | 119.1° | 120.2° |
| C37 | O38 | C39 | H26 | 179.0° | 178.6° |
| C37 | O38 | C39 | H27 | 59.6° | 61.3° |
| O47 | C10 | C9 | S8 | 102.6° | 0.0° |
| O47 | C10 | C9 | H36 | 136.4° | 120.0° |
| O47 | C10 | C9 | H37 | 18.4° | 120.0° |
| O47 | C10 | N11 | H38 | 172.4° | 180.0° |
| C10 | C9 | S8 | C7 | 85.7° | 180.0° |
| C10 | C9 | S8 | H36 | 121.0° | 120.0° |
| C10 | C9 | S8 | H37 | 121.0° | 120.0° |
| C10 | C9 | H36 | H37 | 116.9° | 120.0° |
| C9 | C10 | N11 | H38 | 7.2° | 0.3° |
| C40 | C39 | H26 | H27 | 119.1° | 120.1° |
| C39 | C40 | H28 | H29 | 119.8° | 120.0° |
| C1 | C2 | N48 | C7 | 179.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H16 | 0.2° | 0.2° |
| C2 | N48 | C7 | S8 | 179.8° | 180.0° |
| N48 | C2 | C1 | H1 | 0.0° | 90.0° |
| N48 | C2 | C1 | H2 | 120.0° | 150.0° |
| N48 | C2 | C1 | H3 | 120.0° | 30.0° |
| N48 | C2 | C3 | H16 | 180.0° | 179.8° |
| C37 | C36 | H22 | H23 | 119.9° | 120.1° |
| C36 | C37 | H24 | H25 | 119.1° | 120.1° |
| N48 | C7 | S8 | C9 | 162.6° | 180.0° |
| C7 | S8 | C9 | H36 | 35.3° | 60.0° |
| C7 | S8 | C9 | H37 | 153.3° | 60.0° |
| S8 | C9 | H36 | H37 | 116.9° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
| H8 | C19 | C20 | H9 | 0.1° | 0.1° |
| H15 | C29 | C30 | H17 | 0.1° | 0.0° |
| H18 | C33 | C34 | H20 | 153.7° | 54.9° |
| H18 | C33 | C34 | H21 | 87.3° | 65.0° |
| H19 | C33 | C34 | H20 | 86.0° | 65.0° |
| H19 | C33 | C34 | H21 | 33.0° | 175.0° |
| H22 | C36 | C37 | H24 | 121.6° | 177.0° |
| H22 | C36 | C37 | H25 | 2.1° | 57.0° |
| H23 | C36 | C37 | H24 | 1.6° | 56.9° |
| H23 | C36 | C37 | H25 | 117.8° | 63.2° |
| H26 | C39 | C40 | H28 | 117.7° | 63.3° |
| H26 | C39 | C40 | H29 | 2.2° | 56.8° |
| H27 | C39 | C40 | H28 | 1.8° | 56.9° |
| H27 | C39 | C40 | H29 | 121.6° | 176.9° |
| H30 | C41 | C42 | H31 | 0.1° | 0.0° |
| H33 | C5 | H34 | H35 | 120.0° | 120.0° |
