A1D9F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C10 | sing | 1.48Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | F1 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.75Å | |
| C15 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | C16 | sing | 1.81Å | 1.79Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | S2 | sing | 1.76Å | 1.77Å | |
| S2 | O2 | doub | 1.42Å | 1.40Å | |
| S2 | C23 | sing | 1.81Å | 1.74Å | |
| S2 | O3 | doub | 1.42Å | 1.44Å | |
| C4 | H4_2 | sing | 1.09Å | 1.10Å | |
| C4 | H4_1 | sing | 1.09Å | 1.10Å | |
| C5 | H5_2 | sing | 1.09Å | 1.10Å | |
| C5 | H5_1 | sing | 1.09Å | 1.10Å | |
| C6 | H6_1 | sing | 1.09Å | 1.10Å | |
| C6 | H6_2 | sing | 1.09Å | 1.10Å | |
| C7 | H7_2 | sing | 1.09Å | 1.10Å | |
| C7 | H7_1 | sing | 1.09Å | 1.10Å | |
| C8 | H8_1 | sing | 1.09Å | 1.10Å | |
| C8 | H8_2 | sing | 1.09Å | 1.10Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| C20 | HC20 | sing | 1.08Å | 1.08Å | |
| C21 | HC21 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | HC18 | sing | 1.08Å | 1.08Å | |
| C19 | HC19 | sing | 1.08Å | 1.08Å | |
| C2 | H2_2 | sing | 1.09Å | 1.10Å | |
| C2 | H2_1 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C9 | H9_1 | sing | 1.09Å | 1.10Å | |
| C9 | H9_2 | sing | 1.09Å | 1.10Å | |
| C9 | H9_3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.2° | 120.0° |
| O1 | C1 | C10 | 119.3° | 120.0° |
| N1 | C1 | C10 | 119.4° | 120.0° |
| C1 | N1 | C2 | 118.3° | 120.0° |
| C1 | N1 | C9 | 124.1° | 120.0° |
| C1 | C10 | C11 | 115.8° | 120.0° |
| C1 | C10 | C22 | 125.3° | 120.0° |
| C2 | N1 | C9 | 117.6° | 120.0° |
| N1 | C2 | C3 | 115.2° | 109.5° |
| N1 | C2 | H2_2 | 108.0° | 109.5° |
| N1 | C2 | H2_1 | 108.0° | 109.4° |
| N1 | C9 | H9_1 | 109.5° | 109.4° |
| N1 | C9 | H9_2 | 109.5° | 109.5° |
| N1 | C9 | H9_3 | 109.5° | 109.4° |
| C2 | C3 | F1 | 106.4° | 109.4° |
| C2 | C3 | C4 | 109.7° | 109.5° |
| C2 | C3 | C8 | 113.2° | 109.5° |
| C3 | C2 | H2_2 | 108.0° | 109.5° |
| C3 | C2 | H2_1 | 108.0° | 109.5° |
| F1 | C3 | C4 | 109.0° | 109.4° |
| F1 | C3 | C8 | 108.2° | 109.5° |
| C4 | C3 | C8 | 110.2° | 109.5° |
| C3 | C4 | C5 | 111.1° | 109.4° |
| C3 | C4 | H4_2 | 109.1° | 109.4° |
| C3 | C4 | H4_1 | 109.1° | 109.5° |
| C3 | C8 | C7 | 112.2° | 109.5° |
| C3 | C8 | H8_1 | 108.8° | 109.5° |
| C3 | C8 | H8_2 | 108.8° | 109.4° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C5 | C4 | H4_2 | 109.1° | 109.5° |
| C5 | C4 | H4_1 | 109.1° | 109.5° |
| C4 | C5 | H5_2 | 109.1° | 109.5° |
| C4 | C5 | H5_1 | 109.1° | 109.5° |
| C5 | C6 | C7 | 109.8° | 109.5° |
| C6 | C5 | H5_2 | 109.1° | 109.5° |
| C6 | C5 | H5_1 | 109.1° | 109.4° |
| C5 | C6 | H6_1 | 109.4° | 109.5° |
| C5 | C6 | H6_2 | 109.4° | 109.5° |
| C6 | C7 | C8 | 109.3° | 109.5° |
| C7 | C6 | H6_1 | 109.4° | 109.4° |
| C7 | C6 | H6_2 | 109.4° | 109.4° |
| C6 | C7 | H7_2 | 109.5° | 109.5° |
| C6 | C7 | H7_1 | 109.5° | 109.5° |
| C8 | C7 | H7_2 | 109.5° | 109.4° |
| C8 | C7 | H7_1 | 109.5° | 109.4° |
| C7 | C8 | H8_1 | 108.8° | 109.5° |
| C7 | C8 | H8_2 | 108.8° | 109.4° |
| C11 | C10 | C22 | 118.8° | 120.0° |
| C10 | C11 | C12 | 121.9° | 120.0° |
| C10 | C11 | HC11 | 119.1° | 120.0° |
| C10 | C22 | C21 | 118.3° | 120.0° |
| C10 | C22 | S2 | 123.7° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | HC11 | 119.0° | 120.0° |
| C11 | C12 | HC12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 122.2° | 120.0° |
| C12 | C13 | C21 | 117.9° | 120.0° |
| C13 | C12 | HC12 | 120.1° | 120.0° |
| C14 | C13 | C21 | 119.8° | 120.0° |
| C13 | C14 | C15 | 126.9° | 120.2° |
| C13 | C14 | C20 | 116.8° | 120.2° |
| C13 | C21 | C22 | 123.2° | 120.0° |
| C13 | C21 | HC21 | 118.4° | 120.0° |
| C15 | C14 | C20 | 116.2° | 119.7° |
| C14 | C15 | S1 | 120.3° | 120.2° |
| C14 | C15 | C17 | 122.4° | 119.7° |
| C14 | C20 | C19 | 121.8° | 119.9° |
| C14 | C20 | HC20 | 119.1° | 120.0° |
| S1 | C15 | C17 | 117.3° | 120.1° |
| C15 | S1 | C16 | 104.7° | 103.0° |
| C15 | C17 | C18 | 119.6° | 120.0° |
| C15 | C17 | HC17 | 120.2° | 120.0° |
| S1 | C16 | H163 | 109.5° | 109.4° |
| S1 | C16 | H162 | 109.5° | 109.4° |
| S1 | C16 | H161 | 109.4° | 109.5° |
| C17 | C18 | C19 | 118.5° | 120.3° |
| C18 | C17 | HC17 | 120.2° | 120.0° |
| C17 | C18 | HC18 | 120.8° | 119.8° |
| C18 | C19 | C20 | 121.5° | 120.3° |
| C19 | C18 | HC18 | 120.7° | 119.8° |
| C18 | C19 | HC19 | 119.3° | 119.8° |
| C19 | C20 | HC20 | 119.1° | 120.1° |
| C20 | C19 | HC19 | 119.3° | 119.8° |
| C21 | C22 | S2 | 118.0° | 120.0° |
| C22 | C21 | HC21 | 118.4° | 120.0° |
| C22 | S2 | O2 | 107.3° | 104.3° |
| C22 | S2 | C23 | 102.6° | 104.5° |
| C22 | S2 | O3 | 105.0° | 104.3° |
| O2 | S2 | C23 | 111.2° | 110.5° |
| O2 | S2 | O3 | 122.3° | 121.0° |
| C23 | S2 | O3 | 106.7° | 110.6° |
| S2 | C23 | H232 | 109.5° | 109.5° |
| S2 | C23 | H231 | 109.5° | 109.5° |
| S2 | C23 | H233 | 109.5° | 109.5° |
| H4_2 | C4 | H4_1 | 109.4° | 109.5° |
| H5_2 | C5 | H5_1 | 109.5° | 109.5° |
| H6_1 | C6 | H6_2 | 109.5° | 109.5° |
| H7_2 | C7 | H7_1 | 109.5° | 109.5° |
| H8_1 | C8 | H8_2 | 109.5° | 109.5° |
| H163 | C16 | H162 | 109.4° | 109.5° |
| H163 | C16 | H161 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H2_2 | C2 | H2_1 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H9_1 | C9 | H9_2 | 109.4° | 109.5° |
| H9_1 | C9 | H9_3 | 109.5° | 109.5° |
| H9_2 | C9 | H9_3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C10 | 177.8° | 180.0° |
| O1 | C1 | N1 | C2 | 0.5° | 4.9° |
| O1 | C1 | N1 | C9 | 179.4° | 175.3° |
| O1 | C1 | C10 | C11 | 111.7° | 117.1° |
| O1 | C1 | C10 | C22 | 68.2° | 63.2° |
| C1 | N1 | C2 | C9 | 179.9° | 179.8° |
| C1 | N1 | C2 | C3 | 100.8° | 90.3° |
| N1 | C1 | C10 | C11 | 66.1° | 62.9° |
| N1 | C1 | C10 | C22 | 114.0° | 116.8° |
| C1 | N1 | C2 | H2_2 | 138.3° | 29.8° |
| C1 | N1 | C2 | H2_1 | 20.0° | 149.7° |
| C1 | N1 | C9 | H9_1 | 180.0° | 92.6° |
| C1 | N1 | C9 | H9_2 | 60.0° | 27.4° |
| C1 | N1 | C9 | H9_3 | 60.0° | 147.4° |
| C10 | C1 | N1 | C2 | 177.3° | 175.1° |
| C10 | C1 | N1 | C9 | 2.8° | 4.7° |
| C1 | C10 | C11 | C22 | 180.0° | 179.7° |
| C1 | C10 | C11 | C12 | 180.0° | 179.7° |
| C1 | C10 | C22 | C21 | 179.9° | 179.8° |
| C1 | C10 | C22 | S2 | 0.3° | 0.3° |
| C1 | C10 | C11 | HC11 | 0.0° | 0.3° |
| N1 | C2 | C3 | H2_2 | 120.8° | 120.1° |
| N1 | C2 | C3 | H2_1 | 120.8° | 119.9° |
| N1 | C2 | C3 | F1 | 62.3° | 60.1° |
| N1 | C2 | C3 | C4 | 180.0° | 180.0° |
| N1 | C2 | C3 | C8 | 56.4° | 59.9° |
| N1 | C2 | H2_2 | H2_1 | 117.4° | 119.9° |
| C2 | N1 | C9 | H9_1 | 0.1° | 87.1° |
| C2 | N1 | C9 | H9_2 | 120.1° | 152.9° |
| C2 | N1 | C9 | H9_3 | 119.9° | 32.8° |
| C9 | N1 | C2 | C3 | 79.2° | 89.9° |
| C9 | N1 | C2 | H2_2 | 41.6° | 150.0° |
| C9 | N1 | C2 | H2_1 | 159.9° | 30.1° |
| N1 | C9 | H9_1 | H9_2 | 120.0° | 120.0° |
| N1 | C9 | H9_1 | H9_3 | 120.0° | 119.9° |
| N1 | C9 | H9_2 | H9_3 | 120.0° | 120.0° |
| C2 | C3 | F1 | C4 | 118.2° | 120.0° |
| C2 | C3 | F1 | C8 | 121.9° | 120.0° |
| C2 | C3 | C4 | C8 | 125.3° | 120.0° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C2 | C3 | C8 | C7 | 177.5° | 180.0° |
| C2 | C3 | C4 | H4_2 | 60.6° | 60.0° |
| C2 | C3 | C4 | H4_1 | 58.9° | 59.9° |
| C2 | C3 | C8 | H8_1 | 57.1° | 60.0° |
| C2 | C3 | C8 | H8_2 | 62.1° | 60.1° |
| C3 | C2 | H2_2 | H2_1 | 117.4° | 120.0° |
| F1 | C3 | C4 | C8 | 118.7° | 120.0° |
| F1 | C3 | C4 | C5 | 64.8° | 60.0° |
| F1 | C3 | C8 | C7 | 64.9° | 60.0° |
| F1 | C3 | C4 | H4_2 | 55.5° | 180.0° |
| F1 | C3 | C4 | H4_1 | 175.0° | 60.0° |
| F1 | C3 | C8 | H8_1 | 174.7° | 60.0° |
| F1 | C3 | C8 | H8_2 | 55.5° | 180.0° |
| F1 | C3 | C2 | H2_2 | 58.5° | 60.0° |
| F1 | C3 | C2 | H2_1 | 176.9° | 180.0° |
| C3 | C4 | C5 | H4_2 | 120.3° | 120.0° |
| C3 | C4 | C5 | H4_1 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 58.0° | 60.0° |
| C4 | C3 | C8 | C7 | 54.2° | 60.0° |
| C3 | C4 | H4_2 | H4_1 | 119.3° | 120.0° |
| C3 | C4 | C5 | H5_2 | 62.2° | 60.0° |
| C3 | C4 | C5 | H5_1 | 178.3° | 180.0° |
| C4 | C3 | C8 | H8_1 | 66.2° | 180.0° |
| C4 | C3 | C8 | H8_2 | 174.6° | 60.0° |
| C4 | C3 | C2 | H2_2 | 59.2° | 59.9° |
| C4 | C3 | C2 | H2_1 | 59.2° | 60.0° |
| C8 | C3 | C4 | C5 | 53.9° | 60.0° |
| C3 | C8 | C7 | C6 | 56.6° | 60.0° |
| C3 | C8 | C7 | H8_1 | 120.4° | 120.0° |
| C3 | C8 | C7 | H8_2 | 120.4° | 119.9° |
| C8 | C3 | C4 | H4_2 | 174.2° | 60.0° |
| C8 | C3 | C4 | H4_1 | 66.4° | 180.0° |
| C3 | C8 | C7 | H7_2 | 63.4° | 60.1° |
| C3 | C8 | C7 | H7_1 | 176.6° | 180.0° |
| C3 | C8 | H8_1 | H8_2 | 118.8° | 120.0° |
| C8 | C3 | C2 | H2_2 | 177.2° | 180.0° |
| C8 | C3 | C2 | H2_1 | 64.4° | 60.0° |
| C4 | C5 | C6 | H5_2 | 120.2° | 120.1° |
| C4 | C5 | C6 | H5_1 | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 60.3° | 60.0° |
| C5 | C4 | H4_2 | H4_1 | 119.2° | 120.1° |
| C4 | C5 | H5_2 | H5_1 | 119.3° | 120.0° |
| C4 | C5 | C6 | H6_1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6_2 | 59.7° | 59.9° |
| C5 | C6 | C7 | H6_1 | 120.0° | 120.1° |
| C5 | C6 | C7 | H6_2 | 120.1° | 120.0° |
| C5 | C6 | C7 | C8 | 58.9° | 60.0° |
| C6 | C5 | C4 | H4_2 | 178.3° | 60.0° |
| C6 | C5 | C4 | H4_1 | 62.2° | 180.0° |
| C6 | C5 | H5_2 | H5_1 | 119.3° | 119.9° |
| C5 | C6 | H6_1 | H6_2 | 119.9° | 120.0° |
| C5 | C6 | C7 | H7_2 | 61.1° | 60.0° |
| C5 | C6 | C7 | H7_1 | 178.9° | 180.0° |
| C6 | C7 | C8 | H7_2 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7_1 | 120.0° | 120.0° |
| C7 | C6 | C5 | H5_2 | 59.9° | 60.0° |
| C7 | C6 | C5 | H5_1 | 179.4° | 180.0° |
| C7 | C6 | H6_1 | H6_2 | 119.8° | 119.9° |
| C6 | C7 | H7_2 | H7_1 | 120.1° | 120.1° |
| C6 | C7 | C8 | H8_1 | 63.8° | 180.0° |
| C6 | C7 | C8 | H8_2 | 177.0° | 60.0° |
| C8 | C7 | C6 | H6_1 | 179.0° | 180.0° |
| C8 | C7 | C6 | H6_2 | 61.1° | 60.0° |
| C8 | C7 | H7_2 | H7_1 | 120.0° | 119.9° |
| C7 | C8 | H8_1 | H8_2 | 118.7° | 120.0° |
| C10 | C11 | C12 | HC11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C22 | C21 | 0.1° | 0.0° |
| C11 | C10 | C22 | S2 | 179.6° | 180.0° |
| C10 | C11 | C12 | HC12 | 179.3° | 180.0° |
| C22 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C22 | C21 | C13 | 0.4° | 0.1° |
| C10 | C22 | C21 | S2 | 179.6° | 180.0° |
| C10 | C22 | S2 | O2 | 28.7° | 51.7° |
| C10 | C22 | S2 | C23 | 88.6° | 64.3° |
| C10 | C22 | S2 | O3 | 160.1° | 179.6° |
| C10 | C22 | C21 | HC21 | 179.6° | 180.0° |
| C22 | C10 | C11 | HC11 | 179.9° | 180.0° |
| C11 | C12 | C13 | HC12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C13 | C21 | 1.1° | 0.0° |
| C12 | C13 | C14 | C21 | 178.2° | 179.9° |
| C12 | C13 | C14 | C15 | 131.4° | 49.9° |
| C12 | C13 | C14 | C20 | 51.2° | 130.0° |
| C12 | C13 | C21 | C22 | 1.0° | 0.1° |
| C12 | C13 | C21 | HC21 | 179.0° | 180.0° |
| C13 | C12 | C11 | HC11 | 179.4° | 180.0° |
| C13 | C14 | C15 | C20 | 177.4° | 179.9° |
| C13 | C14 | C15 | S1 | 4.0° | 0.0° |
| C13 | C14 | C15 | C17 | 178.6° | 179.7° |
| C13 | C14 | C20 | C19 | 178.9° | 180.0° |
| C14 | C13 | C21 | C22 | 179.3° | 180.0° |
| C13 | C14 | C20 | HC20 | 1.1° | 0.0° |
| C14 | C13 | C21 | HC21 | 0.7° | 0.1° |
| C14 | C13 | C12 | HC12 | 0.7° | 0.0° |
| C21 | C13 | C14 | C15 | 50.4° | 130.0° |
| C21 | C13 | C14 | C20 | 127.0° | 50.1° |
| C13 | C21 | C22 | HC21 | 180.0° | 179.9° |
| C13 | C21 | C22 | S2 | 179.2° | 179.9° |
| C21 | C13 | C12 | HC12 | 178.9° | 179.9° |
| C14 | C15 | S1 | C17 | 177.6° | 179.7° |
| C14 | C15 | S1 | C16 | 133.1° | 179.8° |
| C14 | C15 | C17 | C18 | 0.8° | 0.3° |
| C15 | C14 | C20 | C19 | 1.3° | 0.0° |
| C14 | C15 | C17 | HC17 | 179.2° | 179.8° |
| C15 | C14 | C20 | HC20 | 178.7° | 179.9° |
| C20 | C14 | C15 | S1 | 178.6° | 180.0° |
| C20 | C14 | C15 | C17 | 1.2° | 0.2° |
| C14 | C20 | C19 | C18 | 1.0° | 0.2° |
| C14 | C20 | C19 | HC20 | 180.0° | 179.9° |
| C14 | C20 | C19 | HC19 | 179.0° | 180.0° |
| S1 | C15 | C17 | C18 | 178.3° | 180.0° |
| S1 | C15 | C17 | HC17 | 1.7° | 0.0° |
| C15 | S1 | C16 | H163 | 180.0° | 60.0° |
| C15 | S1 | C16 | H162 | 60.0° | 60.0° |
| C15 | S1 | C16 | H161 | 60.0° | 180.0° |
| C17 | C15 | S1 | C16 | 49.3° | 0.0° |
| C15 | C17 | C18 | HC17 | 180.0° | 180.0° |
| C15 | C17 | C18 | C19 | 0.4° | 0.1° |
| C15 | C17 | C18 | HC18 | 179.6° | 179.9° |
| S1 | C16 | H163 | H162 | 120.0° | 119.9° |
| S1 | C16 | H163 | H161 | 120.0° | 120.0° |
| S1 | C16 | H162 | H161 | 120.0° | 120.0° |
| C17 | C18 | C19 | HC18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.2° |
| C17 | C18 | C19 | HC19 | 179.5° | 180.0° |
| C18 | C19 | C20 | HC19 | 180.0° | 179.8° |
| C19 | C18 | C17 | HC17 | 179.6° | 180.0° |
| C18 | C19 | C20 | HC20 | 179.0° | 179.7° |
| C20 | C19 | C18 | HC18 | 179.5° | 179.8° |
| C21 | C22 | S2 | O2 | 151.8° | 128.2° |
| C21 | C22 | S2 | C23 | 91.0° | 115.7° |
| C21 | C22 | S2 | O3 | 20.3° | 0.4° |
| C22 | S2 | O2 | C23 | 111.4° | 111.7° |
| C22 | S2 | O2 | O3 | 121.1° | 116.8° |
| C22 | S2 | C23 | O3 | 110.1° | 111.7° |
| S2 | C22 | C21 | HC21 | 0.8° | 0.0° |
| C22 | S2 | C23 | H232 | 180.0° | 65.2° |
| C22 | S2 | C23 | H231 | 60.0° | 174.8° |
| C22 | S2 | C23 | H233 | 60.0° | 54.8° |
| O2 | S2 | C23 | O3 | 135.5° | 136.7° |
| O2 | S2 | C23 | H232 | 65.6° | 46.4° |
| O2 | S2 | C23 | H231 | 174.4° | 73.6° |
| O2 | S2 | C23 | H233 | 54.4° | 166.4° |
| S2 | C23 | H232 | H231 | 120.0° | 120.0° |
| S2 | C23 | H232 | H233 | 120.0° | 120.0° |
| S2 | C23 | H231 | H233 | 120.0° | 120.0° |
| O3 | S2 | C23 | H232 | 69.9° | 176.8° |
| O3 | S2 | C23 | H231 | 50.1° | 63.1° |
| O3 | S2 | C23 | H233 | 170.1° | 56.9° |
| H4_2 | C4 | C5 | H5_2 | 58.1° | 180.0° |
| H4_2 | C4 | C5 | H5_1 | 61.5° | 60.0° |
| H4_1 | C4 | C5 | H5_2 | 177.5° | 60.0° |
| H4_1 | C4 | C5 | H5_1 | 58.0° | 60.0° |
| H5_2 | C5 | C6 | H6_1 | 60.1° | 60.0° |
| H5_2 | C5 | C6 | H6_2 | 180.0° | NaN° |
| H5_1 | C5 | C6 | H6_1 | 59.4° | 60.0° |
| H5_1 | C5 | C6 | H6_2 | 60.5° | 60.0° |
| H6_1 | C6 | C7 | H7_2 | 59.0° | 60.1° |
| H6_1 | C6 | C7 | H7_1 | 61.1° | 60.0° |
| H6_2 | C6 | C7 | H7_2 | 178.9° | 180.0° |
| H6_2 | C6 | C7 | H7_1 | 58.8° | 60.0° |
| H7_2 | C7 | C8 | H8_1 | 176.2° | 60.0° |
| H7_2 | C7 | C8 | H8_2 | 57.0° | 180.0° |
| H7_1 | C7 | C8 | H8_1 | 56.2° | 60.0° |
| H7_1 | C7 | C8 | H8_2 | 63.0° | 60.0° |
| HC17 | C17 | C18 | HC18 | 0.4° | 0.0° |
| HC20 | C20 | C19 | HC19 | 1.0° | 0.1° |
| HC11 | C11 | C12 | HC12 | 0.7° | 0.0° |
| H163 | C16 | H162 | H161 | 120.0° | 120.1° |
| HC18 | C18 | C19 | HC19 | 0.5° | 0.0° |
| H232 | C23 | H231 | H233 | 120.0° | 120.0° |
| H9_1 | C9 | H9_2 | H9_3 | 120.0° | 120.1° |
