CN2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C12 | N1 | sing | 1.35Å | 1.31Å | |
| C13 | S1 | sing | 1.81Å | 1.80Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| S1 | HS1 | sing | 1.34Å | 0.95Å | |
| N1 | C11 | sing | 1.47Å | 1.43Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C11 | C14 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.35Å | 1.40Å | Aromatic |
| C14 | C21 | sing | 1.39Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.52Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C22 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C5 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.38Å | |
| C3 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C1 | C22 | sing | 1.40Å | 1.36Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C2 | H23 | sing | 1.09Å | 1.12Å | |
| O2 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| O3 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C22 | C21 | sing | 1.49Å | 1.48Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.23Å | Aromatic |
| C20 | C19 | sing | 1.35Å | 1.20Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C19 | C17 | doub | 1.36Å | 1.23Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C17 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C17 | O6 | sing | 1.36Å | 1.45Å | |
| C16 | O5 | doub | 1.22Å | 1.22Å | |
| O6 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | C13 | 121.4° | 120.0° |
| O4 | C12 | N1 | 126.7° | 120.0° |
| C13 | C12 | N1 | 111.9° | 120.1° |
| C12 | C13 | S1 | 98.8° | 109.5° |
| C12 | C13 | H131 | 116.3° | 109.4° |
| C12 | C13 | H132 | 116.3° | 109.5° |
| C12 | N1 | C11 | 119.3° | 120.0° |
| C12 | N1 | HN1 | 116.0° | 120.0° |
| S1 | C13 | H131 | 116.4° | 109.4° |
| S1 | C13 | H132 | 116.4° | 109.5° |
| C13 | S1 | HS1 | 98.8° | 100.0° |
| H131 | C13 | H132 | 94.1° | 109.5° |
| C11 | N1 | HN1 | 124.7° | 120.0° |
| N1 | C11 | C14 | 109.6° | 109.1° |
| N1 | C11 | C10 | 100.5° | 109.0° |
| N1 | C11 | H11 | 117.5° | 109.0° |
| C14 | C11 | C10 | 115.7° | 111.6° |
| C14 | C11 | H11 | 102.7° | 109.1° |
| C11 | C14 | C15 | 119.9° | 116.3° |
| C11 | C14 | C21 | 115.9° | 118.5° |
| C10 | C11 | H11 | 111.5° | 109.1° |
| C11 | C10 | C9 | 112.5° | 111.1° |
| C11 | C10 | H101 | 111.1° | 109.1° |
| C11 | C10 | H102 | 111.1° | 109.2° |
| C15 | C14 | C21 | 124.2° | 125.2° |
| C14 | C15 | C16 | 135.3° | 132.8° |
| C14 | C15 | H15 | 106.3° | 113.6° |
| C14 | C21 | C22 | 123.7° | 116.9° |
| C14 | C21 | C20 | 112.9° | 126.4° |
| C16 | C15 | H15 | 118.4° | 113.6° |
| C15 | C16 | C17 | 123.5° | 128.6° |
| C15 | C16 | O5 | 122.2° | 115.7° |
| C9 | C10 | H101 | 111.0° | 109.2° |
| C9 | C10 | H102 | 111.1° | 109.1° |
| C10 | C9 | C8 | 106.6° | 109.7° |
| C10 | C9 | H91 | 113.3° | 109.4° |
| C10 | C9 | H92 | 113.3° | 109.4° |
| H101 | C10 | H102 | 99.3° | 109.1° |
| C8 | C9 | H91 | 113.3° | 109.4° |
| C8 | C9 | H92 | 113.3° | 109.5° |
| C9 | C8 | C7 | 123.5° | 120.1° |
| C9 | C8 | C22 | 116.7° | 119.9° |
| H91 | C9 | H92 | 97.2° | 109.3° |
| C7 | C8 | C22 | 119.8° | 120.0° |
| C8 | C7 | C5 | 120.1° | 120.1° |
| C8 | C7 | H7 | 119.5° | 120.0° |
| C8 | C22 | C1 | 118.4° | 120.2° |
| C8 | C22 | C21 | 116.7° | 120.1° |
| C5 | C7 | H7 | 120.4° | 120.0° |
| C7 | C5 | C3 | 120.0° | 120.3° |
| C7 | C5 | O3 | 119.3° | 119.8° |
| C3 | C5 | O3 | 120.7° | 119.9° |
| C5 | C3 | C1 | 120.2° | 119.9° |
| C5 | C3 | O2 | 120.1° | 120.0° |
| C5 | O3 | C6 | 122.9° | 106.8° |
| C1 | C3 | O2 | 119.7° | 120.0° |
| C3 | C1 | O1 | 119.8° | 120.3° |
| C3 | C1 | C22 | 121.4° | 119.5° |
| C3 | O2 | C4 | 121.1° | 106.8° |
| O1 | C1 | C22 | 118.8° | 120.2° |
| C1 | O1 | C2 | 116.5° | 106.8° |
| C1 | C22 | C21 | 124.9° | 119.7° |
| O1 | C2 | H21 | 116.6° | 109.5° |
| O1 | C2 | H22 | 109.7° | 109.4° |
| O1 | C2 | H23 | 109.7° | 109.4° |
| H21 | C2 | H22 | 109.6° | 109.5° |
| H21 | C2 | H23 | 109.6° | 109.4° |
| H22 | C2 | H23 | 100.5° | 109.6° |
| O2 | C4 | H41 | 121.1° | 109.5° |
| O2 | C4 | H42 | 108.1° | 109.5° |
| O2 | C4 | H43 | 108.1° | 109.5° |
| H41 | C4 | H42 | 108.0° | 109.4° |
| H41 | C4 | H43 | 108.0° | 109.4° |
| H42 | C4 | H43 | 101.8° | 109.5° |
| O3 | C6 | H61 | 123.0° | 109.4° |
| O3 | C6 | H62 | 107.5° | 109.5° |
| O3 | C6 | H63 | 107.5° | 109.5° |
| H61 | C6 | H62 | 107.4° | 109.5° |
| H61 | C6 | H63 | 107.4° | 109.5° |
| H62 | C6 | H63 | 102.3° | 109.5° |
| C22 | C21 | C20 | 123.3° | 116.7° |
| C21 | C20 | C19 | 148.3° | 132.6° |
| C21 | C20 | H20 | 107.9° | 113.7° |
| C19 | C20 | H20 | 103.8° | 113.7° |
| C20 | C19 | C17 | 145.2° | 128.8° |
| C20 | C19 | H19 | 105.3° | 115.6° |
| C17 | C19 | H19 | 109.5° | 115.6° |
| C19 | C17 | C16 | 109.3° | 125.5° |
| C19 | C17 | O6 | 128.4° | 117.3° |
| C16 | C17 | O6 | 122.4° | 117.2° |
| C17 | C16 | O5 | 114.3° | 115.7° |
| C17 | O6 | C18 | 121.0° | 106.8° |
| O6 | C18 | H181 | 121.0° | 109.4° |
| O6 | C18 | H182 | 108.1° | 109.5° |
| O6 | C18 | H183 | 108.1° | 109.5° |
| H181 | C18 | H182 | 108.1° | 109.5° |
| H181 | C18 | H183 | 108.0° | 109.5° |
| H182 | C18 | H183 | 101.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | C13 | N1 | 178.2° | 180.0° |
| O4 | C12 | C13 | S1 | 49.3° | 0.1° |
| O4 | C12 | C13 | H131 | 76.0° | 120.0° |
| O4 | C12 | C13 | H132 | 174.5° | 120.0° |
| O4 | C12 | N1 | C11 | 2.1° | 0.0° |
| O4 | C12 | N1 | HN1 | 177.9° | 180.0° |
| C12 | C13 | S1 | H131 | 125.2° | 119.9° |
| C12 | C13 | S1 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 122.1° | 120.0° |
| C12 | C13 | S1 | HS1 | 180.0° | 180.0° |
| C13 | C12 | N1 | C11 | 179.8° | 180.0° |
| C13 | C12 | N1 | HN1 | 0.2° | 0.0° |
| N1 | C12 | C13 | S1 | 128.9° | 180.0° |
| N1 | C12 | C13 | H131 | 105.8° | 60.1° |
| N1 | C12 | C13 | H132 | 3.7° | 60.0° |
| C12 | N1 | C11 | HN1 | 180.0° | 180.0° |
| C12 | N1 | C11 | C14 | 69.3° | 90.0° |
| C12 | N1 | C11 | C10 | 168.5° | 147.9° |
| C12 | N1 | C11 | H11 | 47.4° | 29.0° |
| S1 | C13 | H131 | H132 | 122.1° | 120.0° |
| H131 | C13 | S1 | HS1 | 54.7° | 60.1° |
| H132 | C13 | S1 | HS1 | 54.8° | 60.0° |
| N1 | C11 | C14 | C10 | 112.7° | 120.5° |
| N1 | C11 | C14 | H11 | 125.6° | 119.0° |
| N1 | C11 | C10 | H11 | 125.3° | 118.9° |
| N1 | C11 | C14 | C15 | 0.2° | 20.0° |
| N1 | C11 | C14 | C21 | 179.0° | 159.4° |
| N1 | C11 | C10 | C9 | 148.9° | 165.3° |
| N1 | C11 | C10 | H101 | 85.9° | 74.3° |
| N1 | C11 | C10 | H102 | 23.6° | 44.9° |
| HN1 | N1 | C11 | C14 | 110.8° | 90.0° |
| HN1 | N1 | C11 | C10 | 11.5° | 32.0° |
| HN1 | N1 | C11 | H11 | 132.6° | 151.0° |
| C14 | C11 | C10 | H11 | 116.9° | 120.6° |
| C11 | C14 | C15 | C21 | 178.7° | 179.4° |
| C11 | C14 | C15 | C16 | 177.8° | 177.6° |
| C11 | C14 | C15 | H15 | 2.2° | 2.2° |
| C14 | C11 | C10 | C9 | 31.1° | 44.8° |
| C14 | C11 | C10 | H101 | 156.3° | 165.2° |
| C14 | C11 | C10 | H102 | 94.2° | 75.6° |
| C11 | C14 | C21 | C22 | 1.6° | 5.6° |
| C11 | C14 | C21 | C20 | 175.9° | 175.1° |
| C10 | C11 | C14 | C15 | 112.9° | 100.5° |
| C10 | C11 | C14 | C21 | 68.3° | 80.1° |
| C11 | C10 | C9 | H101 | 125.2° | 120.4° |
| C11 | C10 | C9 | H102 | 125.3° | 120.4° |
| C11 | C10 | H101 | H102 | 117.0° | 119.2° |
| C11 | C10 | C9 | C8 | 58.6° | 44.3° |
| C11 | C10 | C9 | H91 | 176.1° | 164.4° |
| C11 | C10 | C9 | H92 | 66.6° | 75.8° |
| H11 | C11 | C14 | C15 | 125.4° | 138.9° |
| H11 | C11 | C14 | C21 | 53.4° | 40.5° |
| H11 | C11 | C10 | C9 | 85.9° | 75.8° |
| H11 | C11 | C10 | H101 | 39.3° | 44.6° |
| H11 | C11 | C10 | H102 | 148.9° | 163.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | C21 | C22 | 177.2° | 175.0° |
| C15 | C14 | C21 | C20 | 5.4° | 4.3° |
| C14 | C15 | C16 | C17 | 5.9° | 2.4° |
| C14 | C15 | C16 | O5 | 172.6° | 176.9° |
| C21 | C14 | C15 | C16 | 0.9° | 1.8° |
| C21 | C14 | C15 | H15 | 179.1° | 178.4° |
| C14 | C21 | C22 | C8 | 55.2° | 48.5° |
| C14 | C21 | C22 | C1 | 125.0° | 131.1° |
| C14 | C21 | C22 | C20 | 177.2° | 179.4° |
| C14 | C21 | C20 | C19 | 14.6° | 2.1° |
| C14 | C21 | C20 | H20 | 165.4° | 177.8° |
| C15 | C16 | C17 | C19 | 6.2° | 2.4° |
| C15 | C16 | C17 | O5 | 178.6° | 179.3° |
| C15 | C16 | C17 | O6 | 173.7° | 177.4° |
| H15 | C15 | C16 | C17 | 174.1° | 177.4° |
| H15 | C15 | C16 | O5 | 7.5° | 3.3° |
| C9 | C10 | H101 | H102 | 117.0° | 119.2° |
| C10 | C9 | C8 | H91 | 125.3° | 120.1° |
| C10 | C9 | C8 | H92 | 125.3° | 120.1° |
| C10 | C9 | H91 | H92 | 119.2° | 119.9° |
| C10 | C9 | C8 | C7 | 101.0° | 104.2° |
| C10 | C9 | C8 | C22 | 77.8° | 76.0° |
| H101 | C10 | C9 | C8 | 66.6° | 76.0° |
| H101 | C10 | C9 | H91 | 58.6° | 44.0° |
| H101 | C10 | C9 | H92 | 168.1° | 163.8° |
| H102 | C10 | C9 | C8 | 176.1° | 164.8° |
| H102 | C10 | C9 | H91 | 50.9° | 75.2° |
| H102 | C10 | C9 | H92 | 58.6° | 44.6° |
| C8 | C9 | H91 | H92 | 119.2° | 119.9° |
| C9 | C8 | C7 | C22 | 178.8° | 179.8° |
| C9 | C8 | C7 | C5 | 179.9° | 179.5° |
| C9 | C8 | C7 | H7 | 0.1° | 0.6° |
| C9 | C8 | C22 | C1 | 178.9° | 179.4° |
| C9 | C8 | C22 | C21 | 1.3° | 1.0° |
| H91 | C9 | C8 | C7 | 24.2° | 15.9° |
| H91 | C9 | C8 | C22 | 157.0° | 164.0° |
| H92 | C9 | C8 | C7 | 133.7° | 135.7° |
| H92 | C9 | C8 | C22 | 47.5° | 44.1° |
| C8 | C7 | C5 | H7 | 180.0° | 179.9° |
| C8 | C7 | C5 | C3 | 1.1° | 0.1° |
| C8 | C7 | C5 | O3 | 179.9° | 180.0° |
| C7 | C8 | C22 | C1 | 0.0° | 0.4° |
| C7 | C8 | C22 | C21 | 179.9° | 179.2° |
| C22 | C8 | C7 | C5 | 1.1° | 0.3° |
| C22 | C8 | C7 | H7 | 178.9° | 179.6° |
| C8 | C22 | C1 | C3 | 1.1° | 0.2° |
| C8 | C22 | C1 | O1 | 180.0° | 179.8° |
| C8 | C22 | C1 | C21 | 179.8° | 179.6° |
| C8 | C22 | C21 | C20 | 122.0° | 130.9° |
| C7 | C5 | C3 | O3 | 178.9° | 179.9° |
| C7 | C5 | C3 | C1 | 0.0° | 0.3° |
| C7 | C5 | C3 | O2 | 179.7° | 179.8° |
| C7 | C5 | O3 | C6 | 100.1° | 0.0° |
| H7 | C7 | C5 | C3 | 178.9° | 180.0° |
| H7 | C7 | C5 | O3 | 0.1° | 0.1° |
| C5 | C3 | C1 | O2 | 179.7° | 179.9° |
| C5 | C3 | C1 | O1 | 180.0° | 179.8° |
| C5 | C3 | C1 | C22 | 1.1° | 0.2° |
| C5 | C3 | O2 | C4 | 79.1° | 95.0° |
| C3 | C5 | O3 | C6 | 81.0° | 180.0° |
| O3 | C5 | C3 | C1 | 178.9° | 179.8° |
| O3 | C5 | C3 | O2 | 1.3° | 0.1° |
| C5 | O3 | C6 | H61 | 180.0° | 180.0° |
| C5 | O3 | C6 | H62 | 54.7° | 60.0° |
| C5 | O3 | C6 | H63 | 54.8° | 60.0° |
| C3 | C1 | O1 | C22 | 178.9° | 180.0° |
| C3 | C1 | O1 | C2 | 78.8° | 85.0° |
| C1 | C3 | O2 | C4 | 100.6° | 85.1° |
| C3 | C1 | C22 | C21 | 178.7° | 179.4° |
| O2 | C3 | C1 | O1 | 0.3° | 0.1° |
| O2 | C3 | C1 | C22 | 178.6° | 179.9° |
| C3 | O2 | C4 | H41 | 180.0° | 175.0° |
| C3 | O2 | C4 | H42 | 54.8° | 65.0° |
| C3 | O2 | C4 | H43 | 54.7° | 55.0° |
| C1 | O1 | C2 | H21 | 180.0° | 175.1° |
| C1 | O1 | C2 | H22 | 54.8° | 55.1° |
| C1 | O1 | C2 | H23 | 54.7° | 65.0° |
| O1 | C1 | C22 | C21 | 0.2° | 0.6° |
| C22 | C1 | O1 | C2 | 100.1° | 95.0° |
| C1 | C22 | C21 | C20 | 57.8° | 49.5° |
| O1 | C2 | H21 | H22 | 125.3° | 120.0° |
| O1 | C2 | H21 | H23 | 125.3° | 119.9° |
| O1 | C2 | H22 | H23 | 115.5° | 120.0° |
| H21 | C2 | H22 | H23 | 115.4° | 120.0° |
| O2 | C4 | H41 | H42 | 125.3° | 120.0° |
| O2 | C4 | H41 | H43 | 125.3° | 120.0° |
| O2 | C4 | H42 | H43 | 113.7° | 120.0° |
| H41 | C4 | H42 | H43 | 113.6° | 120.0° |
| O3 | C6 | H61 | H62 | 125.3° | 120.0° |
| O3 | C6 | H61 | H63 | 125.3° | 120.0° |
| O3 | C6 | H62 | H63 | 113.0° | 120.0° |
| H61 | C6 | H62 | H63 | 112.9° | 120.0° |
| C22 | C21 | C20 | C19 | 168.0° | 177.2° |
| C22 | C21 | C20 | H20 | 12.0° | 2.9° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 18.8° | 1.3° |
| C21 | C20 | C19 | H19 | 161.2° | 178.7° |
| C20 | C19 | C17 | H19 | 180.0° | 179.9° |
| C20 | C19 | C17 | C16 | 10.6° | 0.6° |
| C20 | C19 | C17 | O6 | 169.3° | 179.5° |
| H20 | C20 | C19 | C17 | 161.2° | 178.8° |
| H20 | C20 | C19 | H19 | 18.8° | 1.3° |
| C19 | C17 | C16 | O6 | 179.9° | 179.8° |
| C19 | C17 | C16 | O5 | 172.3° | 176.9° |
| C19 | C17 | O6 | C18 | 40.5° | 5.7° |
| H19 | C19 | C17 | C16 | 169.4° | 179.3° |
| H19 | C19 | C17 | O6 | 10.8° | 0.5° |
| C16 | C17 | O6 | C18 | 139.6° | 174.5° |
| O6 | C17 | C16 | O5 | 7.8° | 3.3° |
| C17 | O6 | C18 | H181 | 180.0° | 175.0° |
| C17 | O6 | C18 | H182 | 54.7° | 65.0° |
| C17 | O6 | C18 | H183 | 54.7° | 55.0° |
| O6 | C18 | H181 | H182 | 125.4° | 120.0° |
| O6 | C18 | H181 | H183 | 125.3° | 120.0° |
| O6 | C18 | H182 | H183 | 113.7° | 120.0° |
| H181 | C18 | H182 | H183 | 113.6° | 120.0° |
