A1JLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C21 | C20 | sing | 1.51Å | 1.54Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | C11 | sing | 1.76Å | 1.77Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| C20 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | N2 | sing | 1.47Å | 1.48Å | |
| C22 | C23 | sing | 1.55Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.49Å | |
| C19 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.54Å | 1.55Å | |
| C25 | C28 | sing | 1.54Å | 1.56Å | |
| C23 | C9 | sing | 1.55Å | 1.53Å | |
| C17 | C15 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | sing | 1.54Å | 1.56Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C27 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.54Å | 1.56Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C15 | C18 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| O2 | C8 | sing | 1.45Å | 1.45Å | |
| O2 | C7 | sing | 1.35Å | 1.35Å | |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C32 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.21Å | |
| C3 | C2 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | trip | 1.17Å | 1.18Å | |
| C1 | H1 | sing | 1.05Å | 1.06Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.08Å | 1.08Å | |
| C32 | H40 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | 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) |
| O4 | S1 | O3 | 119.1° | 123.1° |
| O4 | S1 | C11 | 106.9° | 106.4° |
| O4 | S1 | N2 | 108.9° | 106.4° |
| C21 | C20 | C11 | 120.4° | 120.0° |
| C21 | C20 | C19 | 121.5° | 119.9° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H22 | 109.5° | 109.5° |
| O3 | S1 | C11 | 109.6° | 106.4° |
| O3 | S1 | N2 | 108.1° | 106.4° |
| C11 | S1 | N2 | 103.2° | 107.3° |
| S1 | C11 | C20 | 120.4° | 120.0° |
| S1 | C11 | C12 | 118.5° | 120.0° |
| S1 | N2 | C22 | 123.5° | 125.7° |
| S1 | N2 | C10 | 122.8° | 125.7° |
| C11 | C20 | C19 | 118.1° | 120.1° |
| C20 | C11 | C12 | 121.1° | 120.0° |
| C20 | C19 | C14 | 121.9° | 120.0° |
| C20 | C19 | H20 | 119.0° | 120.1° |
| N2 | C22 | C23 | 105.1° | 104.9° |
| C22 | N2 | C10 | 112.3° | 108.7° |
| N2 | C22 | H25 | 110.5° | 110.4° |
| N2 | C22 | H24 | 110.6° | 110.4° |
| C22 | C23 | C24 | 110.0° | 107.6° |
| C22 | C23 | C9 | 106.9° | 101.4° |
| C23 | C22 | H25 | 110.6° | 110.3° |
| C23 | C22 | H24 | 110.5° | 110.3° |
| C22 | C23 | H26 | 107.8° | 112.5° |
| C25 | C24 | C23 | 113.6° | 109.7° |
| C24 | C25 | C26 | 109.9° | 110.9° |
| C24 | C25 | C28 | 110.8° | 111.7° |
| C25 | C24 | H28 | 108.4° | 109.4° |
| C25 | C24 | H27 | 108.4° | 109.4° |
| C24 | C25 | H29 | 115.6° | 114.0° |
| C24 | C23 | C9 | 116.1° | 109.6° |
| C24 | C23 | H26 | 107.9° | 112.7° |
| C23 | C24 | H28 | 108.4° | 109.4° |
| C23 | C24 | H27 | 108.4° | 109.4° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C11 | C12 | H9 | 120.3° | 120.0° |
| N2 | C10 | C9 | 105.7° | 107.1° |
| N2 | C10 | H7 | 110.4° | 109.9° |
| N2 | C10 | H8 | 110.4° | 110.1° |
| C19 | C14 | C13 | 116.8° | 120.0° |
| C19 | C14 | C15 | 122.3° | 120.0° |
| C14 | C19 | H20 | 119.1° | 120.0° |
| C26 | C25 | C28 | 87.4° | 86.1° |
| C25 | C26 | C27 | 85.1° | 85.3° |
| C26 | C25 | H29 | 114.9° | 115.1° |
| C25 | C26 | H30 | 115.2° | 114.0° |
| C25 | C26 | H31 | 115.2° | 113.9° |
| C25 | C28 | C30 | 114.5° | 113.9° |
| C25 | C28 | C27 | 85.0° | 85.2° |
| C25 | C28 | C29 | 112.6° | 113.9° |
| C28 | C25 | H29 | 114.9° | 116.0° |
| C23 | C9 | C10 | 106.0° | 103.5° |
| C23 | C9 | C27 | 109.8° | 109.6° |
| C23 | C9 | C8 | 109.1° | 110.9° |
| C9 | C23 | H26 | 107.8° | 112.4° |
| C17 | C15 | C14 | 111.7° | 109.5° |
| C17 | C15 | C18 | 108.1° | 109.5° |
| C17 | C15 | C16 | 106.9° | 109.5° |
| C15 | C17 | H15 | 109.5° | 109.5° |
| C15 | C17 | H16 | 109.5° | 109.5° |
| C15 | C17 | H14 | 109.4° | 109.4° |
| C26 | C27 | C9 | 107.7° | 112.4° |
| C26 | C27 | C28 | 87.0° | 86.1° |
| C27 | C26 | H30 | 115.2° | 113.9° |
| C27 | C26 | H31 | 115.2° | 113.9° |
| C26 | C27 | H32 | 113.8° | 114.8° |
| C12 | C13 | C14 | 122.6° | 120.1° |
| C13 | C12 | H9 | 120.3° | 120.1° |
| C12 | C13 | H10 | 118.7° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | H10 | 118.7° | 120.0° |
| C14 | C15 | C18 | 107.2° | 109.5° |
| C14 | C15 | C16 | 114.0° | 109.5° |
| C10 | C9 | C27 | 110.6° | 110.4° |
| C10 | C9 | C8 | 109.8° | 110.9° |
| C9 | C10 | H7 | 110.4° | 109.9° |
| C9 | C10 | H8 | 110.4° | 109.9° |
| C27 | C9 | C8 | 111.4° | 111.2° |
| C9 | C27 | C28 | 116.9° | 111.1° |
| C9 | C27 | H32 | 114.4° | 114.4° |
| C9 | C8 | O2 | 107.4° | 109.5° |
| C9 | C8 | H6 | 110.0° | 109.5° |
| C9 | C8 | H5 | 110.0° | 109.5° |
| C30 | C28 | C27 | 122.0° | 113.9° |
| C30 | C28 | C29 | 108.0° | 113.1° |
| C28 | C30 | H38 | 109.5° | 109.4° |
| C28 | C30 | H36 | 109.4° | 109.4° |
| C28 | C30 | H37 | 109.5° | 109.4° |
| C27 | C28 | C29 | 113.2° | 114.1° |
| C28 | C27 | H32 | 113.8° | 114.9° |
| C28 | C29 | H35 | 109.5° | 109.5° |
| C28 | C29 | H33 | 109.5° | 109.5° |
| C28 | C29 | H34 | 109.4° | 109.5° |
| C18 | C15 | C16 | 108.8° | 109.4° |
| C15 | C18 | H17 | 109.5° | 109.5° |
| C15 | C18 | H18 | 109.5° | 109.5° |
| C15 | C18 | H19 | 109.5° | 109.4° |
| C15 | C16 | H11 | 109.5° | 109.4° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C8 | O2 | C7 | 114.7° | 117.0° |
| O2 | C8 | H6 | 110.0° | 109.5° |
| O2 | C8 | H5 | 110.0° | 109.5° |
| O2 | C7 | N1 | 108.7° | 120.0° |
| O2 | C7 | O1 | 124.8° | 120.0° |
| C32 | C31 | C6 | 119.5° | 120.1° |
| C31 | C32 | C3 | 121.2° | 120.0° |
| C32 | C31 | H39 | 120.2° | 120.0° |
| C31 | C32 | H40 | 119.4° | 120.1° |
| C31 | C6 | N1 | 118.4° | 119.9° |
| C31 | C6 | C5 | 120.1° | 120.1° |
| C6 | C31 | H39 | 120.3° | 119.9° |
| C6 | N1 | C7 | 127.4° | 120.0° |
| N1 | C6 | C5 | 121.4° | 119.9° |
| C6 | N1 | H4 | 116.3° | 120.0° |
| N1 | C7 | O1 | 126.4° | 120.0° |
| C7 | N1 | H4 | 116.3° | 120.0° |
| C32 | C3 | C2 | 120.9° | 120.1° |
| C32 | C3 | C4 | 118.6° | 119.8° |
| C3 | C32 | H40 | 119.4° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C3 | C2 | C1 | 176.8° | 179.9° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.1° |
| C5 | C4 | H2 | 119.7° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | 180.0° | 179.9° |
| H7 | C10 | H8 | 109.5° | 109.9° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H11 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H15 | C17 | H14 | 109.5° | 109.5° |
| H16 | C17 | H14 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H23 | C21 | H21 | 109.5° | 109.5° |
| H23 | C21 | H22 | 109.4° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.4° |
| H25 | C22 | H24 | 109.5° | 110.4° |
| H28 | C24 | H27 | 109.5° | 109.4° |
| H30 | C26 | H31 | 109.5° | 113.1° |
| H35 | C29 | H33 | 109.5° | 109.5° |
| H35 | C29 | H34 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.4° |
| H38 | C30 | H36 | 109.5° | 109.5° |
| H38 | C30 | H37 | 109.5° | 109.5° |
| H36 | C30 | H37 | 109.4° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | O3 | C11 | 123.5° | 122.9° |
| O4 | S1 | O3 | N2 | 124.8° | 122.9° |
| O4 | S1 | C11 | N2 | 114.8° | 113.6° |
| O4 | S1 | C11 | C20 | 65.3° | 177.3° |
| O4 | S1 | N2 | C22 | 6.9° | 150.0° |
| O4 | S1 | C11 | C12 | 114.0° | 2.9° |
| O4 | S1 | N2 | C10 | 158.0° | 30.1° |
| C21 | C20 | C11 | S1 | 0.7° | 0.3° |
| C21 | C20 | C11 | C19 | 179.2° | 180.0° |
| C21 | C20 | C11 | C12 | 179.9° | 180.0° |
| C21 | C20 | C19 | C14 | 179.6° | 180.0° |
| C21 | C20 | C19 | H20 | 0.4° | 0.0° |
| C20 | C21 | H23 | H21 | 120.0° | 120.0° |
| C20 | C21 | H23 | H22 | 120.0° | 120.0° |
| C20 | C21 | H21 | H22 | 120.0° | 120.0° |
| O3 | S1 | C11 | N2 | 114.9° | 113.6° |
| O3 | S1 | C11 | C20 | 65.1° | 49.8° |
| O3 | S1 | N2 | C22 | 137.6° | 17.2° |
| O3 | S1 | C11 | C12 | 115.7° | 129.9° |
| O3 | S1 | N2 | C10 | 27.3° | 163.0° |
| S1 | C11 | C20 | C12 | 179.3° | 179.7° |
| S1 | C11 | C20 | C19 | 179.8° | 179.7° |
| C11 | S1 | N2 | C22 | 106.4° | 96.4° |
| C11 | S1 | N2 | C10 | 88.7° | 83.5° |
| S1 | C11 | C12 | C13 | 179.4° | 179.8° |
| S1 | C11 | C12 | H9 | 0.6° | 0.3° |
| N2 | S1 | C11 | C20 | 179.9° | 63.7° |
| S1 | N2 | C22 | C10 | 166.3° | 179.9° |
| S1 | N2 | C22 | C23 | 158.7° | 155.9° |
| N2 | S1 | C11 | C12 | 0.8° | 116.5° |
| S1 | N2 | C10 | C9 | 171.5° | 178.6° |
| S1 | N2 | C10 | H7 | 52.1° | 62.1° |
| S1 | N2 | C10 | H8 | 69.1° | 59.1° |
| S1 | N2 | C22 | H25 | 82.0° | 37.0° |
| S1 | N2 | C22 | H24 | 39.4° | 85.2° |
| C11 | C20 | C19 | C14 | 0.5° | 0.1° |
| C20 | C11 | C12 | C13 | 1.3° | 0.0° |
| C20 | C11 | C12 | H9 | 178.6° | 180.0° |
| C11 | C20 | C19 | H20 | 179.5° | 179.9° |
| C11 | C20 | C21 | H23 | 90.4° | 94.5° |
| C11 | C20 | C21 | H21 | 149.5° | 145.4° |
| C11 | C20 | C21 | H22 | 29.6° | 25.5° |
| C19 | C20 | C11 | C12 | 0.9° | 0.0° |
| C20 | C19 | C14 | H20 | 180.0° | 180.0° |
| C20 | C19 | C14 | C13 | 0.4° | 0.1° |
| C20 | C19 | C14 | C15 | 179.3° | 179.9° |
| C19 | C20 | C21 | H23 | 90.5° | 85.5° |
| C19 | C20 | C21 | H21 | 29.6° | 34.5° |
| C19 | C20 | C21 | H22 | 149.6° | 154.5° |
| N2 | C22 | C23 | H25 | 119.3° | 118.9° |
| N2 | C22 | C23 | H24 | 119.3° | 118.9° |
| N2 | C22 | C23 | C24 | 109.6° | 78.4° |
| N2 | C22 | C23 | C9 | 17.3° | 36.6° |
| C22 | N2 | C10 | C9 | 5.1° | 1.6° |
| C22 | N2 | C10 | H7 | 114.3° | 117.8° |
| C22 | N2 | C10 | H8 | 124.5° | 121.0° |
| N2 | C22 | H25 | H24 | 122.0° | 122.3° |
| N2 | C22 | C23 | H26 | 132.9° | 156.9° |
| C22 | C23 | C24 | C25 | 134.0° | 150.1° |
| C22 | C23 | C24 | C9 | 121.5° | 109.4° |
| C22 | C23 | C24 | H26 | 117.3° | 124.7° |
| C23 | C22 | N2 | C10 | 7.6° | 24.3° |
| C22 | C23 | C9 | H26 | 115.6° | 120.3° |
| C22 | C23 | C9 | C10 | 20.5° | 35.0° |
| C22 | C23 | C9 | C27 | 140.0° | 152.9° |
| C22 | C23 | C9 | C8 | 97.7° | 83.9° |
| C23 | C22 | H25 | H24 | 122.0° | 122.2° |
| C22 | C23 | C24 | H28 | 13.4° | 89.8° |
| C22 | C23 | C24 | H27 | 105.4° | 30.1° |
| C25 | C24 | C23 | H28 | 120.6° | 120.1° |
| C25 | C24 | C23 | H27 | 120.6° | 120.0° |
| C24 | C25 | C26 | C28 | 111.2° | 111.8° |
| C24 | C25 | C26 | H29 | 132.5° | 131.3° |
| C24 | C25 | C28 | H29 | 133.4° | 133.0° |
| C25 | C24 | C23 | C9 | 12.4° | 40.7° |
| C24 | C25 | C26 | C27 | 82.0° | 81.0° |
| C24 | C25 | C28 | C30 | 42.0° | 33.8° |
| C24 | C25 | C28 | C27 | 81.0° | 80.3° |
| C24 | C25 | C28 | C29 | 165.9° | 165.5° |
| C25 | C24 | C23 | H26 | 108.7° | 85.2° |
| C25 | C24 | H28 | H27 | 118.1° | 119.9° |
| C24 | C25 | C26 | H30 | 162.4° | 164.9° |
| C24 | C25 | C26 | H31 | 33.5° | 33.1° |
| C23 | C24 | C25 | C26 | 50.9° | 70.4° |
| C23 | C24 | C25 | C28 | 44.0° | 23.8° |
| C24 | C23 | C9 | H26 | 121.2° | 126.1° |
| C24 | C23 | C9 | C10 | 102.7° | 78.5° |
| C24 | C23 | C9 | C27 | 16.8° | 39.4° |
| C24 | C23 | C9 | C8 | 139.2° | 162.6° |
| C24 | C23 | C22 | H25 | 131.1° | 40.5° |
| C24 | C23 | C22 | H24 | 9.7° | 162.7° |
| C23 | C24 | H28 | H27 | 118.1° | 119.9° |
| C23 | C24 | C25 | H29 | 177.0° | 157.7° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.1° |
| C11 | C12 | C13 | H10 | 178.7° | 180.0° |
| N2 | C10 | C9 | C23 | 15.7° | 21.7° |
| N2 | C10 | C9 | H7 | 119.4° | 119.4° |
| N2 | C10 | C9 | H8 | 119.4° | 119.6° |
| N2 | C10 | C9 | C27 | 134.6° | 138.9° |
| N2 | C10 | C9 | C8 | 102.1° | 97.3° |
| N2 | C10 | H7 | H8 | 121.7° | 121.3° |
| C10 | N2 | C22 | H25 | 111.7° | 143.1° |
| C10 | N2 | C22 | H24 | 126.9° | 94.6° |
| C19 | C14 | C15 | C17 | 47.4° | 60.0° |
| C19 | C14 | C13 | C12 | 0.9° | 0.0° |
| C19 | C14 | C13 | C15 | 178.8° | 180.0° |
| C19 | C14 | C15 | C18 | 70.8° | 180.0° |
| C19 | C14 | C15 | C16 | 168.7° | 60.0° |
| C19 | C14 | C13 | H10 | 179.1° | 180.0° |
| C26 | C25 | C28 | H29 | 116.3° | 116.1° |
| C25 | C26 | C27 | H30 | 115.5° | 114.2° |
| C25 | C26 | C27 | H31 | 115.5° | 114.1° |
| C25 | C26 | C27 | C9 | 88.2° | 80.5° |
| C26 | C25 | C28 | C30 | 152.3° | 144.7° |
| C26 | C25 | C28 | C27 | 29.3° | 30.7° |
| C26 | C25 | C28 | C29 | 83.8° | 83.6° |
| C26 | C25 | C24 | H28 | 69.7° | 169.5° |
| C26 | C25 | C24 | H27 | 171.5° | 49.6° |
| C25 | C26 | H30 | H31 | 131.7° | 132.2° |
| C25 | C26 | C27 | H32 | 143.9° | 146.4° |
| C25 | C28 | C27 | C9 | 79.2° | 81.8° |
| C25 | C28 | C30 | C27 | 100.0° | 95.5° |
| C25 | C28 | C30 | C29 | 126.3° | 132.1° |
| C25 | C28 | C27 | C29 | 112.5° | 114.1° |
| C28 | C25 | C24 | H28 | 164.6° | 96.3° |
| C28 | C25 | C24 | H27 | 76.6° | 143.8° |
| C28 | C25 | C26 | H30 | 86.3° | 83.3° |
| C28 | C25 | C26 | H31 | 144.8° | 144.8° |
| C25 | C28 | C27 | H32 | 143.8° | 146.3° |
| C25 | C28 | C29 | H35 | 180.0° | 40.5° |
| C25 | C28 | C29 | H33 | 60.0° | 160.5° |
| C25 | C28 | C29 | H34 | 60.0° | 79.5° |
| C25 | C28 | C30 | H38 | 180.0° | 22.9° |
| C25 | C28 | C30 | H36 | 60.0° | 142.9° |
| C25 | C28 | C30 | H37 | 60.0° | 97.1° |
| C23 | C9 | C27 | C26 | 60.6° | 67.9° |
| C23 | C9 | C10 | C27 | 119.0° | 117.3° |
| C23 | C9 | C10 | C8 | 117.7° | 119.0° |
| C23 | C9 | C27 | C8 | 121.0° | 123.0° |
| C23 | C9 | C27 | C28 | 35.2° | 26.7° |
| C23 | C9 | C8 | O2 | 49.6° | 55.1° |
| C23 | C9 | C10 | H7 | 103.8° | 141.1° |
| C23 | C9 | C10 | H8 | 135.0° | 97.9° |
| C9 | C23 | C22 | H25 | 102.0° | 155.5° |
| C9 | C23 | C22 | H24 | 136.6° | 82.3° |
| C9 | C23 | C24 | H28 | 108.2° | 160.8° |
| C9 | C23 | C24 | H27 | 133.0° | 79.3° |
| C23 | C9 | C27 | H32 | 171.8° | 158.8° |
| C23 | C9 | C8 | H6 | 70.1° | 64.9° |
| C23 | C9 | C8 | H5 | 169.3° | 175.2° |
| C17 | C15 | C14 | C13 | 133.8° | 120.0° |
| C17 | C15 | C14 | C18 | 118.2° | 120.0° |
| C17 | C15 | C14 | C16 | 121.3° | 120.0° |
| C17 | C15 | C18 | C16 | 115.8° | 120.0° |
| C17 | C15 | C16 | H11 | 180.0° | 60.0° |
| C17 | C15 | C16 | H12 | 60.0° | 60.0° |
| C17 | C15 | C16 | H13 | 60.0° | 180.0° |
| C15 | C17 | H15 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H14 | 120.0° | 119.9° |
| C15 | C17 | H16 | H14 | 120.0° | 120.0° |
| C17 | C15 | C18 | H17 | 180.0° | 180.0° |
| C17 | C15 | C18 | H18 | 60.0° | 59.9° |
| C17 | C15 | C18 | H19 | 60.0° | 60.0° |
| C26 | C27 | C9 | C10 | 56.0° | 45.6° |
| C26 | C27 | C9 | C28 | 95.8° | 94.6° |
| C26 | C27 | C9 | H32 | 127.6° | 133.3° |
| C26 | C27 | C9 | C8 | 178.4° | 169.2° |
| C26 | C27 | C28 | C30 | 145.0° | 144.8° |
| C26 | C27 | C28 | H32 | 114.7° | 115.6° |
| C26 | C27 | C28 | C29 | 83.4° | 83.4° |
| C27 | C26 | C25 | H29 | 145.5° | 147.7° |
| C27 | C26 | H30 | H31 | 131.7° | 132.1° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | C14 | C15 | C18 | 108.0° | 0.1° |
| C13 | C14 | C15 | C16 | 12.5° | 120.0° |
| C14 | C13 | C12 | H9 | 178.6° | 180.0° |
| C13 | C14 | C19 | H20 | 179.6° | 180.0° |
| C14 | C15 | C18 | C16 | 123.8° | 120.0° |
| C15 | C14 | C13 | H10 | 0.3° | 0.1° |
| C14 | C15 | C16 | H11 | 56.1° | 60.0° |
| C14 | C15 | C16 | H12 | 176.1° | 180.0° |
| C14 | C15 | C16 | H13 | 63.9° | 60.0° |
| C14 | C15 | C17 | H15 | 180.0° | 60.0° |
| C14 | C15 | C17 | H16 | 60.0° | 180.0° |
| C14 | C15 | C17 | H14 | 60.0° | 60.0° |
| C14 | C15 | C18 | H17 | 59.5° | 59.9° |
| C14 | C15 | C18 | H18 | 60.5° | 180.0° |
| C14 | C15 | C18 | H19 | 179.5° | 60.0° |
| C15 | C14 | C19 | H20 | 0.7° | 0.1° |
| C10 | C9 | C27 | C8 | 122.4° | 123.5° |
| C10 | C9 | C27 | C28 | 151.8° | 140.2° |
| C10 | C9 | C8 | O2 | 66.2° | 59.3° |
| C9 | C10 | H7 | H8 | 121.7° | 121.0° |
| C10 | C9 | C23 | H26 | 136.1° | 155.4° |
| C10 | C9 | C27 | H32 | 71.5° | 87.7° |
| C10 | C9 | C8 | H6 | 174.1° | 179.3° |
| C10 | C9 | C8 | H5 | 53.5° | 60.7° |
| C9 | C27 | C28 | C30 | 36.7° | 32.2° |
| C9 | C27 | C28 | H32 | 136.9° | 131.9° |
| C9 | C27 | C28 | C29 | 168.3° | 164.1° |
| C27 | C9 | C8 | O2 | 171.0° | 177.4° |
| C27 | C9 | C10 | H7 | 15.2° | 101.7° |
| C27 | C9 | C10 | H8 | 106.0° | 19.4° |
| C27 | C9 | C23 | H26 | 104.4° | 86.8° |
| C9 | C27 | C26 | H30 | 156.3° | 165.3° |
| C9 | C27 | C26 | H31 | 27.4° | 33.6° |
| C27 | C9 | C8 | H6 | 51.3° | 57.3° |
| C27 | C9 | C8 | H5 | 69.3° | 62.6° |
| C8 | C9 | C27 | C28 | 85.8° | 96.3° |
| C9 | C8 | O2 | H6 | 119.7° | 120.0° |
| C9 | C8 | O2 | H5 | 119.7° | 120.0° |
| C9 | C8 | O2 | C7 | 151.0° | 180.0° |
| C8 | C9 | C10 | H7 | 138.5° | 22.1° |
| C8 | C9 | C10 | H8 | 17.3° | 143.2° |
| C8 | C9 | C23 | H26 | 18.0° | 36.4° |
| C8 | C9 | C27 | H32 | 50.8° | 35.8° |
| C9 | C8 | H6 | H5 | 121.0° | 120.0° |
| C30 | C28 | C27 | C29 | 131.6° | 131.9° |
| C30 | C28 | C25 | H29 | 91.4° | 99.2° |
| C30 | C28 | C27 | H32 | 100.2° | 99.6° |
| C30 | C28 | C29 | H35 | 52.5° | 172.6° |
| C30 | C28 | C29 | H33 | 67.5° | 67.4° |
| C30 | C28 | C29 | H34 | 172.5° | 52.6° |
| C28 | C30 | H38 | H36 | 120.0° | 120.0° |
| C28 | C30 | H38 | H37 | 120.0° | 120.0° |
| C28 | C30 | H36 | H37 | 120.0° | 120.0° |
| C27 | C28 | C25 | H29 | 145.6° | 146.8° |
| C28 | C27 | C26 | H30 | 86.3° | 83.5° |
| C28 | C27 | C26 | H31 | 144.7° | 144.8° |
| C27 | C28 | C29 | H35 | 85.7° | 55.1° |
| C27 | C28 | C29 | H33 | 154.4° | 64.9° |
| C27 | C28 | C29 | H34 | 34.3° | 175.1° |
| C27 | C28 | C30 | H38 | 80.0° | 118.4° |
| C27 | C28 | C30 | H36 | 40.0° | 121.6° |
| C27 | C28 | C30 | H37 | 159.9° | 1.6° |
| C29 | C28 | C25 | H29 | 32.6° | 32.5° |
| C29 | C28 | C27 | H32 | 31.4° | 32.2° |
| C28 | C29 | H35 | H33 | 120.0° | 120.1° |
| C28 | C29 | H35 | H34 | 120.0° | 120.0° |
| C28 | C29 | H33 | H34 | 120.0° | 120.0° |
| C29 | C28 | C30 | H38 | 53.7° | 109.2° |
| C29 | C28 | C30 | H36 | 173.7° | 10.8° |
| C29 | C28 | C30 | H37 | 66.3° | 130.8° |
| C18 | C15 | C16 | H11 | 63.5° | 180.0° |
| C18 | C15 | C16 | H12 | 56.5° | 60.0° |
| C18 | C15 | C16 | H13 | 176.5° | 60.0° |
| C18 | C15 | C17 | H15 | 62.4° | 60.0° |
| C18 | C15 | C17 | H16 | 57.6° | 59.9° |
| C18 | C15 | C17 | H14 | 177.6° | 180.0° |
| C15 | C18 | H17 | H18 | 120.0° | 120.0° |
| C15 | C18 | H17 | H19 | 120.0° | 119.9° |
| C15 | C18 | H18 | H19 | 120.0° | 119.9° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| C15 | C16 | H11 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C15 | C17 | H15 | 54.6° | 180.0° |
| C16 | C15 | C17 | H16 | 174.6° | 60.0° |
| C16 | C15 | C17 | H14 | 65.3° | 60.0° |
| C16 | C15 | C18 | H17 | 64.2° | 60.0° |
| C16 | C15 | C18 | H18 | 175.7° | 60.0° |
| C16 | C15 | C18 | H19 | 55.7° | 180.0° |
| C8 | O2 | C7 | N1 | 179.7° | 180.0° |
| C8 | O2 | C7 | O1 | 2.0° | 0.0° |
| O2 | C8 | H6 | H5 | 120.9° | 120.0° |
| O2 | C7 | N1 | C6 | 167.9° | 174.0° |
| O2 | C7 | N1 | O1 | 177.6° | 179.9° |
| C7 | O2 | C8 | H6 | 89.3° | 60.0° |
| C7 | O2 | C8 | H5 | 31.3° | 60.0° |
| O2 | C7 | N1 | H4 | 12.1° | 6.1° |
| C32 | C31 | C6 | H39 | 180.0° | 180.0° |
| C32 | C31 | C6 | N1 | 177.5° | 180.0° |
| C31 | C32 | C3 | H40 | 180.0° | 179.9° |
| C32 | C31 | C6 | C5 | 1.4° | 0.2° |
| C31 | C32 | C3 | C2 | 177.7° | 180.0° |
| C31 | C32 | C3 | C4 | 0.6° | 0.3° |
| C31 | C6 | N1 | C5 | 178.8° | 179.7° |
| C31 | C6 | N1 | C7 | 160.3° | 150.2° |
| C6 | C31 | C32 | C3 | 1.5° | 0.0° |
| C31 | C6 | C5 | C4 | 0.3° | 0.2° |
| C6 | C31 | C32 | H40 | 178.5° | 179.9° |
| C31 | C6 | C5 | H3 | 179.7° | 179.7° |
| C31 | C6 | N1 | H4 | 19.7° | 29.7° |
| C6 | N1 | C7 | H4 | 180.0° | 179.9° |
| C6 | N1 | C7 | O1 | 9.7° | 5.9° |
| N1 | C6 | C5 | C4 | 178.5° | 180.0° |
| N1 | C6 | C31 | H39 | 2.5° | 0.0° |
| N1 | C6 | C5 | H3 | 1.5° | 0.0° |
| C7 | N1 | C6 | C5 | 18.5° | 30.0° |
| C32 | C3 | C2 | C4 | 178.2° | 179.7° |
| C32 | C3 | C4 | C5 | 0.5° | 0.3° |
| C32 | C3 | C2 | C1 | 147.4° | 142.0° |
| C3 | C32 | C31 | H39 | 178.5° | 180.0° |
| C32 | C3 | C4 | H2 | 179.5° | 179.7° |
| C6 | C5 | C4 | C3 | 0.7° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C31 | H39 | 178.7° | 179.8° |
| C6 | C5 | C4 | H2 | 179.3° | 179.9° |
| C5 | C6 | N1 | H4 | 161.5° | 150.0° |
| O1 | C7 | N1 | H4 | 170.3° | 174.0° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C3 | C2 | C1 | H1 | 173.0° | 169.6° |
| C2 | C3 | C32 | H40 | 2.3° | 0.1° |
| C2 | C3 | C4 | H2 | 1.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 30.8° | 38.3° |
| C4 | C3 | C32 | H40 | 179.4° | 179.8° |
| C3 | C4 | C5 | H3 | 179.3° | 180.0° |
| H9 | C12 | C13 | H10 | 1.4° | 0.0° |
| H11 | C16 | H12 | H13 | 119.9° | 120.0° |
| H15 | C17 | H16 | H14 | 120.0° | 120.0° |
| H17 | C18 | H18 | H19 | 119.9° | 120.1° |
| H23 | C21 | H21 | H22 | 120.0° | 120.0° |
| H25 | C22 | C23 | H26 | 13.6° | 84.3° |
| H24 | C22 | C23 | H26 | 107.8° | 37.9° |
| H26 | C23 | C24 | H28 | 130.7° | 34.9° |
| H26 | C23 | C24 | H27 | 11.9° | 154.7° |
| H28 | C24 | C25 | H29 | 62.4° | 37.7° |
| H27 | C24 | C25 | H29 | 56.4° | 82.2° |
| H29 | C25 | C26 | H30 | 30.0° | 33.6° |
| H29 | C25 | C26 | H31 | 98.9° | 98.2° |
| H30 | C26 | C27 | H32 | 28.4° | 32.2° |
| H31 | C26 | C27 | H32 | 100.5° | 99.5° |
| H35 | C29 | H33 | H34 | 120.0° | 119.9° |
| H38 | C30 | H36 | H37 | 120.0° | 120.1° |
| H39 | C31 | C32 | H40 | 1.5° | 0.1° |
| H2 | C4 | C5 | H3 | 0.7° | 0.0° |
