A1JLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | trip | 1.17Å | 1.17Å | |
| C31 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.43Å | 1.44Å | |
| C30 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C7 | doub | 1.22Å | 1.21Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | O2 | sing | 1.35Å | 1.34Å | |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C29 | C27 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| C8 | O2 | sing | 1.45Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.57Å | 1.57Å | |
| C26 | C9 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.54Å | 1.56Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C24 | sing | 1.54Å | 1.56Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | C22 | sing | 1.55Å | 1.55Å | |
| C10 | N2 | sing | 1.48Å | 1.48Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.54Å | 1.55Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.55Å | 1.53Å | |
| N2 | C21 | sing | 1.47Å | 1.48Å | |
| N2 | S1 | sing | 1.66Å | 1.63Å | |
| C20 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.76Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.05Å | 1.06Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.08Å | 1.08Å | |
| C31 | H38 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 177.5° | 179.9° |
| C2 | C1 | H1 | 180.0° | 179.9° |
| C30 | C31 | C3 | 121.0° | 119.9° |
| C31 | C30 | C6 | 120.0° | 120.0° |
| C31 | C30 | H37 | 120.0° | 120.0° |
| C30 | C31 | H38 | 119.5° | 120.0° |
| C31 | C3 | C2 | 120.1° | 120.0° |
| C31 | C3 | C4 | 118.6° | 119.9° |
| C3 | C31 | H38 | 119.5° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.1° |
| C30 | C6 | N1 | 119.9° | 119.9° |
| C30 | C6 | C5 | 119.6° | 120.2° |
| C6 | C30 | H37 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | H2 | 119.5° | 120.0° |
| O1 | C7 | N1 | 126.0° | 120.0° |
| O1 | C7 | O2 | 125.3° | 120.0° |
| N1 | C7 | O2 | 108.7° | 120.0° |
| C7 | N1 | C6 | 126.8° | 120.0° |
| C7 | N1 | H4 | 116.6° | 120.0° |
| C7 | O2 | C8 | 116.4° | 117.0° |
| N1 | C6 | C5 | 120.5° | 119.9° |
| C6 | N1 | H4 | 116.6° | 119.9° |
| C6 | C5 | C4 | 119.8° | 120.1° |
| C6 | C5 | H3 | 120.1° | 120.0° |
| C5 | C4 | H2 | 119.5° | 120.1° |
| C4 | C5 | H3 | 120.1° | 119.9° |
| C16 | C15 | C18 | 107.3° | 109.5° |
| C16 | C15 | C14 | 113.6° | 109.5° |
| C16 | C15 | C17 | 108.1° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.4° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C29 | C27 | C26 | 112.1° | 113.9° |
| C29 | C27 | C28 | 106.5° | 113.2° |
| C29 | C27 | C24 | 113.5° | 114.2° |
| C27 | C29 | H36 | 109.5° | 109.4° |
| C27 | C29 | H34 | 109.5° | 109.5° |
| C27 | C29 | H35 | 109.5° | 109.5° |
| C18 | C15 | C14 | 111.7° | 109.5° |
| C18 | C15 | C17 | 109.5° | 109.5° |
| C15 | C18 | H19 | 109.5° | 109.4° |
| C15 | C18 | H17 | 109.5° | 109.4° |
| C15 | C18 | H18 | 109.5° | 109.5° |
| O2 | C8 | C9 | 110.3° | 109.5° |
| O2 | C8 | H5 | 109.2° | 109.5° |
| O2 | C8 | H6 | 109.3° | 109.4° |
| C8 | C9 | C26 | 111.0° | 111.1° |
| C8 | C9 | C10 | 107.7° | 111.2° |
| C8 | C9 | C22 | 112.9° | 111.8° |
| C9 | C8 | H5 | 109.2° | 109.5° |
| C9 | C8 | H6 | 109.2° | 109.4° |
| C27 | C26 | C9 | 115.2° | 110.8° |
| C27 | C26 | C25 | 86.1° | 86.2° |
| C26 | C27 | C28 | 122.0° | 113.9° |
| C26 | C27 | C24 | 85.0° | 84.1° |
| C27 | C26 | H30 | 113.6° | 114.8° |
| C9 | C26 | C25 | 111.1° | 112.5° |
| C26 | C9 | C10 | 109.9° | 110.3° |
| C26 | C9 | C22 | 110.2° | 109.8° |
| C9 | C26 | H30 | 114.1° | 113.8° |
| C26 | C25 | C24 | 85.5° | 85.3° |
| C26 | C25 | H28 | 115.1° | 113.9° |
| C26 | C25 | H29 | 115.1° | 114.0° |
| C25 | C26 | H30 | 113.7° | 115.7° |
| C28 | C27 | C24 | 116.8° | 114.5° |
| C27 | C28 | H32 | 109.5° | 109.5° |
| C27 | C28 | H33 | 109.5° | 109.5° |
| C27 | C28 | H31 | 109.5° | 109.5° |
| C27 | C24 | C25 | 86.6° | 87.2° |
| C27 | C24 | C23 | 112.6° | 111.8° |
| C27 | C24 | H27 | 114.8° | 115.1° |
| C14 | C15 | C17 | 106.7° | 109.5° |
| C15 | C14 | C13 | 121.2° | 120.0° |
| C15 | C14 | C19 | 121.6° | 120.0° |
| C15 | C17 | H14 | 109.5° | 109.5° |
| C15 | C17 | H15 | 109.5° | 109.4° |
| C15 | C17 | H16 | 109.5° | 109.5° |
| C10 | C9 | C22 | 105.0° | 102.2° |
| C9 | C10 | N2 | 105.5° | 104.7° |
| C9 | C10 | H8 | 110.4° | 110.4° |
| C9 | C10 | H7 | 110.5° | 110.5° |
| C9 | C22 | C23 | 115.1° | 109.8° |
| C9 | C22 | C21 | 107.0° | 102.5° |
| C9 | C22 | H24 | 107.5° | 112.5° |
| C10 | N2 | C21 | 112.4° | 108.7° |
| C10 | N2 | S1 | 122.1° | 125.6° |
| N2 | C10 | H8 | 110.5° | 110.4° |
| N2 | C10 | H7 | 110.4° | 110.4° |
| C13 | C14 | C19 | 117.1° | 120.0° |
| C14 | C13 | C12 | 121.9° | 120.0° |
| C14 | C13 | H10 | 119.0° | 120.0° |
| C14 | C19 | C20 | 122.1° | 120.0° |
| C14 | C19 | H20 | 118.9° | 120.0° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C13 | C12 | H9 | 120.3° | 120.0° |
| C12 | C13 | H10 | 119.1° | 120.0° |
| C25 | C24 | C23 | 109.0° | 110.8° |
| C25 | C24 | H27 | 114.9° | 115.1° |
| C24 | C25 | H28 | 115.1° | 113.9° |
| C24 | C25 | H29 | 115.1° | 113.9° |
| C19 | C20 | C11 | 118.9° | 120.0° |
| C20 | C19 | H20 | 119.0° | 120.0° |
| C19 | C20 | H21 | 120.5° | 120.0° |
| C12 | C11 | C20 | 120.7° | 120.0° |
| C12 | C11 | S1 | 118.4° | 120.0° |
| C11 | C12 | H9 | 120.4° | 120.0° |
| C24 | C23 | C22 | 114.3° | 109.9° |
| C24 | C23 | H26 | 108.2° | 109.4° |
| C24 | C23 | H25 | 108.2° | 109.3° |
| C23 | C24 | H27 | 115.5° | 114.0° |
| C23 | C22 | C21 | 111.6° | 107.6° |
| C23 | C22 | H24 | 107.7° | 111.9° |
| C22 | C23 | H26 | 108.3° | 109.4° |
| C22 | C23 | H25 | 108.3° | 109.4° |
| C22 | C21 | N2 | 105.2° | 107.3° |
| C22 | C21 | H23 | 110.5° | 109.9° |
| C22 | C21 | H22 | 110.5° | 109.9° |
| C21 | C22 | H24 | 107.6° | 112.1° |
| C21 | N2 | S1 | 121.8° | 125.7° |
| N2 | C21 | H23 | 110.5° | 109.9° |
| N2 | C21 | H22 | 110.6° | 109.9° |
| N2 | S1 | C11 | 101.5° | 107.2° |
| N2 | S1 | O3 | 109.2° | 106.4° |
| N2 | S1 | O4 | 107.3° | 106.4° |
| C20 | C11 | S1 | 120.9° | 120.0° |
| C11 | C20 | H21 | 120.5° | 120.0° |
| C11 | S1 | O3 | 108.9° | 106.4° |
| C11 | S1 | O4 | 108.3° | 106.4° |
| O3 | S1 | O4 | 120.1° | 123.1° |
| H8 | C10 | H7 | 109.5° | 110.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H11 | 109.5° | 109.5° |
| H13 | C16 | H11 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H14 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H19 | C18 | H17 | 109.4° | 109.4° |
| H19 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.6° |
| H23 | C21 | H22 | 109.5° | 109.9° |
| H26 | C23 | H25 | 109.4° | 109.4° |
| H28 | C25 | H29 | 109.5° | 113.1° |
| H32 | C28 | H33 | 109.5° | 109.5° |
| H32 | C28 | H31 | 109.5° | 109.5° |
| H33 | C28 | H31 | 109.5° | 109.4° |
| H36 | C29 | H34 | 109.5° | 109.5° |
| H36 | C29 | H35 | 109.4° | 109.4° |
| H34 | C29 | H35 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C31 | 100.0° | 158.5° |
| C1 | C2 | C3 | C4 | 79.9° | 21.9° |
| C30 | C31 | C3 | H38 | 180.0° | 179.9° |
| C30 | C31 | C3 | C2 | 179.6° | 180.0° |
| C31 | C30 | C6 | H37 | 180.0° | 180.0° |
| C30 | C31 | C3 | C4 | 0.2° | 0.3° |
| C31 | C30 | C6 | N1 | 179.6° | 180.0° |
| C31 | C30 | C6 | C5 | 0.7° | 0.2° |
| C31 | C3 | C2 | C4 | 179.8° | 179.6° |
| C3 | C31 | C30 | C6 | 0.5° | 0.0° |
| C31 | C3 | C4 | C5 | 0.2° | 0.3° |
| C3 | C31 | C30 | H37 | 179.5° | 180.0° |
| C31 | C3 | C4 | H2 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 121.7° | 159.0° |
| C2 | C3 | C31 | H38 | 0.4° | 0.1° |
| C2 | C3 | C4 | H2 | 0.4° | 0.0° |
| C30 | C6 | N1 | C7 | 18.4° | 146.4° |
| C30 | C6 | N1 | C5 | 178.9° | 179.8° |
| C30 | C6 | C5 | C4 | 0.7° | 0.2° |
| C6 | C30 | C31 | H38 | 179.5° | 179.9° |
| C30 | C6 | C5 | H3 | 179.3° | 179.7° |
| C30 | C6 | N1 | H4 | 161.6° | 33.6° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C31 | H38 | 179.8° | 179.8° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| O1 | C7 | N1 | O2 | 179.9° | 179.9° |
| O1 | C7 | N1 | C6 | 5.9° | 5.4° |
| O1 | C7 | O2 | C8 | 3.4° | 0.1° |
| O1 | C7 | N1 | H4 | 174.1° | 174.5° |
| C7 | N1 | C6 | H4 | 180.0° | 180.0° |
| C7 | N1 | C6 | C5 | 160.5° | 33.8° |
| N1 | C7 | O2 | C8 | 176.6° | 180.0° |
| O2 | C7 | N1 | C6 | 174.2° | 174.5° |
| C7 | O2 | C8 | C9 | 153.9° | 180.0° |
| C7 | O2 | C8 | H5 | 33.8° | 59.9° |
| C7 | O2 | C8 | H6 | 86.0° | 60.1° |
| O2 | C7 | N1 | H4 | 5.8° | 5.6° |
| N1 | C6 | C5 | C4 | 179.6° | 180.0° |
| N1 | C6 | C30 | H37 | 0.4° | 0.0° |
| N1 | C6 | C5 | H3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C30 | H37 | 179.3° | 179.8° |
| C6 | C5 | C4 | H2 | 179.6° | 179.9° |
| C5 | C6 | N1 | H4 | 19.5° | 146.2° |
| C16 | C15 | C18 | C14 | 125.0° | 120.0° |
| C16 | C15 | C18 | C17 | 117.1° | 120.0° |
| C16 | C15 | C14 | C17 | 119.0° | 120.0° |
| C16 | C15 | C14 | C13 | 19.3° | 60.1° |
| C16 | C15 | C14 | C19 | 163.7° | 120.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H11 | 120.0° | 120.0° |
| C15 | C16 | H13 | H11 | 120.0° | 120.0° |
| C16 | C15 | C17 | H14 | 180.0° | 179.9° |
| C16 | C15 | C17 | H15 | 60.0° | 60.0° |
| C16 | C15 | C17 | H16 | 60.0° | 60.0° |
| C16 | C15 | C18 | H19 | 180.0° | 60.0° |
| C16 | C15 | C18 | H17 | 60.0° | 59.9° |
| C16 | C15 | C18 | H18 | 60.0° | 180.0° |
| C29 | C27 | C26 | C28 | 128.0° | 131.9° |
| C29 | C27 | C26 | C24 | 113.4° | 113.9° |
| C29 | C27 | C26 | C9 | 165.3° | 164.0° |
| C29 | C27 | C26 | C25 | 83.2° | 83.3° |
| C29 | C27 | C28 | C24 | 128.1° | 133.2° |
| C29 | C27 | C24 | C25 | 81.6° | 83.2° |
| C29 | C27 | C24 | C23 | 169.3° | 165.5° |
| C29 | C27 | C24 | H27 | 34.3° | 33.4° |
| C29 | C27 | C26 | H30 | 31.0° | 33.3° |
| C29 | C27 | C28 | H32 | 180.0° | 130.9° |
| C29 | C27 | C28 | H33 | 60.0° | 10.9° |
| C29 | C27 | C28 | H31 | 60.0° | 109.1° |
| C27 | C29 | H36 | H34 | 120.0° | 120.0° |
| C27 | C29 | H36 | H35 | 120.0° | 120.0° |
| C27 | C29 | H34 | H35 | 120.0° | 120.0° |
| C18 | C15 | C14 | C17 | 119.6° | 120.0° |
| C18 | C15 | C14 | C13 | 140.7° | 179.9° |
| C18 | C15 | C14 | C19 | 42.2° | 0.0° |
| C18 | C15 | C16 | H12 | 180.0° | 180.0° |
| C18 | C15 | C16 | H13 | 60.0° | 60.0° |
| C18 | C15 | C16 | H11 | 60.0° | 60.0° |
| C18 | C15 | C17 | H14 | 63.4° | 59.9° |
| C18 | C15 | C17 | H15 | 176.5° | 60.0° |
| C18 | C15 | C17 | H16 | 56.5° | 180.0° |
| C15 | C18 | H19 | H17 | 120.0° | 119.9° |
| C15 | C18 | H19 | H18 | 120.0° | 120.0° |
| C15 | C18 | H17 | H18 | 120.0° | 120.0° |
| O2 | C8 | C9 | H5 | 120.1° | 120.0° |
| O2 | C8 | C9 | H6 | 120.1° | 119.9° |
| O2 | C8 | C9 | C26 | 179.9° | 174.8° |
| O2 | C8 | C9 | C10 | 59.6° | 51.5° |
| O2 | C8 | C9 | C22 | 55.9° | 62.2° |
| O2 | C8 | H5 | H6 | 119.6° | 120.0° |
| C8 | C9 | C26 | C27 | 86.9° | 96.9° |
| C8 | C9 | C26 | C10 | 119.1° | 123.8° |
| C8 | C9 | C26 | C22 | 125.7° | 124.2° |
| C8 | C9 | C26 | C25 | 177.3° | 168.4° |
| C8 | C9 | C10 | C22 | 120.5° | 119.5° |
| C8 | C9 | C10 | N2 | 100.6° | 82.7° |
| C8 | C9 | C22 | C23 | 140.8° | 162.3° |
| C8 | C9 | C22 | C21 | 94.7° | 83.6° |
| C8 | C9 | C10 | H8 | 18.8° | 36.1° |
| C8 | C9 | C10 | H7 | 140.0° | 158.5° |
| C8 | C9 | C22 | H24 | 20.7° | 37.0° |
| C8 | C9 | C26 | H30 | 47.2° | 34.3° |
| C9 | C8 | H5 | H6 | 119.6° | 120.0° |
| C27 | C26 | C9 | C25 | 95.8° | 94.6° |
| C27 | C26 | C9 | H30 | 134.1° | 131.2° |
| C27 | C26 | C25 | H30 | 114.1° | 115.8° |
| C26 | C27 | C28 | C24 | 101.6° | 94.5° |
| C27 | C26 | C9 | C10 | 154.0° | 139.2° |
| C27 | C26 | C9 | C22 | 38.8° | 27.3° |
| C27 | C26 | C25 | C24 | 30.3° | 30.5° |
| C26 | C27 | C24 | C23 | 78.8° | 80.9° |
| C26 | C27 | C24 | H27 | 146.3° | 147.0° |
| C27 | C26 | C25 | H28 | 145.9° | 83.6° |
| C27 | C26 | C25 | H29 | 85.3° | 144.6° |
| C26 | C27 | C28 | H32 | 49.6° | 96.8° |
| C26 | C27 | C28 | H33 | 169.7° | 143.2° |
| C26 | C27 | C28 | H31 | 70.4° | 23.2° |
| C26 | C27 | C29 | H36 | 180.0° | 60.0° |
| C26 | C27 | C29 | H34 | 60.0° | 179.9° |
| C26 | C27 | C29 | H35 | 60.0° | 60.0° |
| C9 | C26 | C25 | H30 | 130.4° | 133.2° |
| C9 | C26 | C27 | C28 | 37.3° | 32.1° |
| C9 | C26 | C27 | C24 | 81.3° | 82.1° |
| C26 | C9 | C10 | C22 | 118.4° | 116.7° |
| C26 | C9 | C10 | N2 | 138.4° | 153.6° |
| C9 | C26 | C25 | C24 | 85.3° | 80.5° |
| C26 | C9 | C22 | C23 | 16.1° | 38.5° |
| C26 | C9 | C22 | C21 | 140.7° | 152.6° |
| C26 | C9 | C10 | H8 | 102.3° | 87.7° |
| C26 | C9 | C10 | H7 | 19.0° | 34.7° |
| C26 | C9 | C22 | H24 | 103.9° | 86.8° |
| C9 | C26 | C25 | H28 | 30.4° | 165.4° |
| C9 | C26 | C25 | H29 | 159.1° | 33.6° |
| C26 | C9 | C8 | H5 | 59.8° | 65.2° |
| C26 | C9 | C8 | H6 | 59.9° | 54.9° |
| C25 | C26 | C27 | C28 | 148.8° | 144.7° |
| C25 | C26 | C9 | C10 | 58.2° | 44.6° |
| C25 | C26 | C9 | C22 | 56.9° | 67.4° |
| C26 | C25 | C24 | H28 | 115.6° | 114.1° |
| C26 | C25 | C24 | H29 | 115.6° | 114.2° |
| C26 | C25 | C24 | C23 | 82.2° | 81.1° |
| C26 | C25 | C24 | H27 | 146.4° | 147.6° |
| C26 | C25 | H28 | H29 | 131.5° | 132.3° |
| C28 | C27 | C24 | C25 | 153.8° | 144.1° |
| C28 | C27 | C24 | C23 | 44.7° | 32.7° |
| C28 | C27 | C24 | H27 | 90.2° | 99.4° |
| C28 | C27 | C26 | H30 | 97.0° | 98.6° |
| C27 | C28 | H32 | H33 | 120.0° | 120.0° |
| C27 | C28 | H32 | H31 | 120.0° | 120.0° |
| C27 | C28 | H33 | H31 | 120.0° | 120.0° |
| C28 | C27 | C29 | H36 | 44.2° | 72.3° |
| C28 | C27 | C29 | H34 | 164.2° | 47.8° |
| C28 | C27 | C29 | H35 | 75.8° | 167.7° |
| C27 | C24 | C25 | C23 | 112.7° | 112.3° |
| C27 | C24 | C25 | H27 | 115.9° | 116.5° |
| C27 | C24 | C23 | H27 | 134.6° | 132.6° |
| C27 | C24 | C23 | C22 | 38.3° | 25.4° |
| C27 | C24 | C23 | H26 | 159.1° | 94.7° |
| C27 | C24 | C23 | H25 | 82.4° | 145.5° |
| C27 | C24 | C25 | H28 | 146.1° | 82.9° |
| C27 | C24 | C25 | H29 | 85.2° | 145.4° |
| C24 | C27 | C26 | H30 | 144.4° | 147.2° |
| C24 | C27 | C28 | H32 | 52.0° | 2.3° |
| C24 | C27 | C28 | H33 | 68.1° | 122.3° |
| C24 | C27 | C28 | H31 | 172.0° | 117.7° |
| C24 | C27 | C29 | H36 | 85.7° | 154.3° |
| C24 | C27 | C29 | H34 | 34.3° | 85.6° |
| C24 | C27 | C29 | H35 | 154.3° | 34.4° |
| C15 | C14 | C13 | C19 | 177.2° | 179.9° |
| C15 | C14 | C13 | C12 | 178.4° | 180.0° |
| C15 | C14 | C19 | C20 | 178.4° | 179.7° |
| C15 | C14 | C13 | H10 | 1.6° | 0.1° |
| C14 | C15 | C16 | H12 | 56.1° | 60.0° |
| C14 | C15 | C16 | H13 | 63.9° | 180.0° |
| C14 | C15 | C16 | H11 | 176.1° | 60.0° |
| C14 | C15 | C17 | H14 | 57.5° | 60.0° |
| C14 | C15 | C17 | H15 | 62.5° | 180.0° |
| C14 | C15 | C17 | H16 | 177.5° | 60.0° |
| C14 | C15 | C18 | H19 | 55.0° | 60.0° |
| C14 | C15 | C18 | H17 | 175.0° | 179.9° |
| C14 | C15 | C18 | H18 | 65.1° | 60.0° |
| C15 | C14 | C19 | H20 | 1.6° | 0.0° |
| C17 | C15 | C14 | C13 | 99.7° | 60.0° |
| C17 | C15 | C14 | C19 | 77.3° | 120.0° |
| C17 | C15 | C16 | H12 | 62.1° | 60.0° |
| C17 | C15 | C16 | H13 | 177.9° | 60.0° |
| C17 | C15 | C16 | H11 | 58.0° | 180.0° |
| C15 | C17 | H14 | H15 | 120.0° | 119.9° |
| C15 | C17 | H14 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H16 | 120.0° | 120.0° |
| C17 | C15 | C18 | H19 | 62.9° | 180.0° |
| C17 | C15 | C18 | H17 | 57.0° | 60.1° |
| C17 | C15 | C18 | H18 | 177.0° | 60.0° |
| C9 | C10 | N2 | H8 | 119.3° | 118.8° |
| C9 | C10 | N2 | H7 | 119.4° | 118.9° |
| C10 | C9 | C22 | C23 | 102.2° | 78.6° |
| C10 | C9 | C22 | C21 | 22.4° | 35.5° |
| C9 | C10 | N2 | C21 | 10.6° | 23.7° |
| C9 | C10 | N2 | S1 | 169.4° | 156.4° |
| C9 | C10 | H8 | H7 | 121.8° | 122.5° |
| C10 | C9 | C22 | H24 | 137.8° | 156.1° |
| C10 | C9 | C26 | H30 | 71.9° | 89.6° |
| C10 | C9 | C8 | H5 | 60.6° | 171.5° |
| C10 | C9 | C8 | H6 | 179.7° | 68.5° |
| C22 | C9 | C10 | N2 | 19.9° | 36.8° |
| C9 | C22 | C23 | C24 | 16.4° | 40.0° |
| C9 | C22 | C23 | C21 | 122.2° | 110.8° |
| C9 | C22 | C23 | H24 | 119.9° | 125.6° |
| C9 | C22 | C21 | H24 | 115.3° | 120.9° |
| C9 | C22 | C21 | N2 | 16.1° | 22.2° |
| C22 | C9 | C10 | H8 | 139.3° | 155.6° |
| C22 | C9 | C10 | H7 | 99.4° | 82.0° |
| C9 | C22 | C21 | H23 | 135.4° | 141.7° |
| C9 | C22 | C21 | H22 | 103.3° | 97.3° |
| C9 | C22 | C23 | H26 | 104.3° | 160.2° |
| C9 | C22 | C23 | H25 | 137.2° | 80.0° |
| C22 | C9 | C26 | H30 | 172.9° | 158.5° |
| C22 | C9 | C8 | H5 | 176.0° | 57.9° |
| C22 | C9 | C8 | H6 | 64.3° | 177.9° |
| C10 | N2 | C21 | C22 | 3.4° | 0.7° |
| C10 | N2 | C21 | S1 | 158.9° | 180.0° |
| C10 | N2 | S1 | C11 | 83.4° | 90.0° |
| C10 | N2 | S1 | O3 | 31.5° | 23.6° |
| C10 | N2 | S1 | O4 | 163.1° | 156.5° |
| N2 | C10 | H8 | H7 | 121.8° | 122.3° |
| C10 | N2 | C21 | H23 | 122.7° | 118.8° |
| C10 | N2 | C21 | H22 | 115.9° | 120.2° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C13 | C14 | C19 | C20 | 1.3° | 0.3° |
| C14 | C13 | C12 | C11 | 0.8° | 0.1° |
| C14 | C13 | C12 | H9 | 179.2° | 180.0° |
| C13 | C14 | C19 | H20 | 178.8° | 179.9° |
| C19 | C14 | C13 | C12 | 1.2° | 0.1° |
| C14 | C19 | C20 | H20 | 180.0° | 179.7° |
| C14 | C19 | C20 | C11 | 0.9° | 0.6° |
| C19 | C14 | C13 | H10 | 178.8° | 179.9° |
| C14 | C19 | C20 | H21 | 179.1° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C20 | 0.4° | 0.2° |
| C13 | C12 | C11 | S1 | 179.8° | 180.0° |
| C25 | C24 | C23 | H27 | 131.1° | 131.8° |
| C25 | C24 | C23 | C22 | 56.0° | 70.2° |
| C25 | C24 | C23 | H26 | 64.8° | 169.8° |
| C25 | C24 | C23 | H25 | 176.7° | 49.9° |
| C24 | C25 | H28 | H29 | 131.5° | 132.1° |
| C24 | C25 | C26 | H30 | 144.4° | 146.2° |
| C19 | C20 | C11 | C12 | 0.4° | 0.6° |
| C19 | C20 | C11 | H21 | 180.0° | 179.4° |
| C19 | C20 | C11 | S1 | 179.8° | 179.6° |
| C12 | C11 | S1 | N2 | 28.0° | 90.0° |
| C12 | C11 | C20 | S1 | 179.8° | 179.8° |
| C12 | C11 | S1 | O3 | 143.0° | 156.5° |
| C12 | C11 | S1 | O4 | 84.8° | 23.6° |
| C11 | C12 | C13 | H10 | 179.2° | 180.0° |
| C12 | C11 | C20 | H21 | 179.6° | 180.0° |
| C24 | C23 | C22 | H26 | 120.7° | 120.1° |
| C24 | C23 | C22 | H25 | 120.7° | 120.0° |
| C24 | C23 | C22 | C21 | 138.6° | 150.9° |
| C24 | C23 | C22 | H24 | 103.5° | 85.6° |
| C24 | C23 | H26 | H25 | 117.8° | 119.7° |
| C23 | C24 | C25 | H28 | 33.4° | 164.8° |
| C23 | C24 | C25 | H29 | 162.1° | 33.1° |
| C23 | C22 | C21 | H24 | 118.0° | 123.5° |
| C23 | C22 | C21 | N2 | 110.6° | 93.5° |
| C23 | C22 | C21 | H23 | 8.7° | 26.0° |
| C23 | C22 | C21 | H22 | 130.0° | 147.0° |
| C22 | C23 | H26 | H25 | 117.8° | 119.9° |
| C22 | C23 | C24 | H27 | 173.0° | 158.0° |
| C22 | C21 | N2 | H23 | 119.3° | 119.5° |
| C22 | C21 | N2 | H22 | 119.3° | 119.5° |
| C22 | C21 | N2 | S1 | 155.4° | 179.3° |
| C22 | C21 | H23 | H22 | 122.0° | 121.0° |
| C21 | C22 | C23 | H26 | 17.9° | 89.0° |
| C21 | C22 | C23 | H25 | 100.7° | 30.8° |
| C21 | N2 | S1 | C11 | 119.8° | 90.0° |
| C21 | N2 | S1 | O3 | 125.4° | 156.5° |
| C21 | N2 | S1 | O4 | 6.3° | 23.6° |
| C21 | N2 | C10 | H8 | 129.9° | 142.4° |
| C21 | N2 | C10 | H7 | 108.8° | 95.3° |
| N2 | C21 | H23 | H22 | 122.0° | 121.1° |
| N2 | C21 | C22 | H24 | 131.4° | 143.1° |
| N2 | S1 | C11 | C20 | 151.8° | 90.3° |
| N2 | S1 | C11 | O3 | 115.1° | 113.5° |
| N2 | S1 | C11 | O4 | 112.7° | 113.6° |
| N2 | S1 | O3 | O4 | 124.4° | 122.9° |
| S1 | N2 | C10 | H8 | 71.3° | 37.6° |
| S1 | N2 | C10 | H7 | 50.0° | 84.7° |
| S1 | N2 | C21 | H23 | 36.1° | 61.2° |
| S1 | N2 | C21 | H22 | 85.2° | 59.8° |
| C20 | C11 | S1 | O3 | 36.7° | 23.3° |
| C20 | C11 | S1 | O4 | 95.5° | 156.2° |
| C20 | C11 | C12 | H9 | 179.6° | 179.7° |
| C11 | C20 | C19 | H20 | 179.1° | 179.7° |
| C11 | S1 | O3 | O4 | 125.6° | 123.0° |
| S1 | C11 | C12 | H9 | 0.2° | 0.1° |
| S1 | C11 | C20 | H21 | 0.2° | 0.3° |
| H9 | C12 | C13 | H10 | 0.8° | 0.1° |
| H12 | C16 | H13 | H11 | 120.0° | 120.0° |
| H14 | C17 | H15 | H16 | 119.9° | 120.0° |
| H19 | C18 | H17 | H18 | 120.0° | 120.1° |
| H20 | C19 | C20 | H21 | 0.8° | 0.4° |
| H23 | C21 | C22 | H24 | 109.3° | 97.5° |
| H22 | C21 | C22 | H24 | 12.0° | 23.6° |
| H24 | C22 | C23 | H26 | 135.8° | 34.5° |
| H24 | C22 | C23 | H25 | 17.2° | 154.4° |
| H26 | C23 | C24 | H27 | 66.3° | 37.9° |
| H25 | C23 | C24 | H27 | 52.2° | 81.9° |
| H27 | C24 | C25 | H28 | 98.0° | 33.5° |
| H27 | C24 | C25 | H29 | 30.7° | 98.1° |
| H28 | C25 | C26 | H30 | 100.0° | 32.2° |
| H29 | C25 | C26 | H30 | 28.8° | 99.7° |
| H32 | C28 | H33 | H31 | 120.0° | 120.0° |
| H36 | C29 | H34 | H35 | 119.9° | 120.0° |
| H37 | C30 | C31 | H38 | 0.5° | 0.1° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
