9J7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.52Å | |
| C3 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S | sing | 1.81Å | 1.84Å | |
| C4 | C1 | sing | 1.51Å | 1.57Å | |
| S | O1 | doub | 1.42Å | 1.52Å | |
| S | N2 | sing | 1.66Å | 1.70Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.31Å | |
| N2 | C10 | sing | 1.40Å | 1.47Å | |
| C5 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | N1 | sing | 1.35Å | 1.51Å | |
| C19 | O2 | doub | 1.21Å | 1.24Å | |
| N1 | C9 | sing | 1.46Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.59Å | |
| C8 | C20 | sing | 1.53Å | 1.58Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | C4 | 107.8° | 110.5° |
| O3 | S | O1 | 107.6° | 121.0° |
| O3 | S | N2 | 107.1° | 104.2° |
| C7 | C3 | C1 | 119.0° | 120.1° |
| C3 | C7 | C6 | 119.6° | 120.1° |
| C7 | C3 | H1 | 120.5° | 120.0° |
| C3 | C7 | H4 | 120.2° | 120.0° |
| C3 | C1 | C4 | 118.7° | 120.0° |
| C3 | C1 | C2 | 119.9° | 120.0° |
| C1 | C3 | H1 | 120.5° | 120.0° |
| S | C4 | C1 | 111.2° | 109.5° |
| C4 | S | O1 | 109.1° | 110.6° |
| C4 | S | N2 | 116.4° | 104.5° |
| S | C4 | H2 | 109.1° | 109.5° |
| S | C4 | H3 | 109.0° | 109.5° |
| C4 | C1 | C2 | 121.5° | 120.0° |
| C1 | C4 | H2 | 109.1° | 109.5° |
| C1 | C4 | H3 | 109.1° | 109.5° |
| O1 | S | N2 | 108.5° | 104.3° |
| S | N2 | C10 | 126.1° | 120.0° |
| S | N2 | H22 | 105.2° | 120.0° |
| C7 | C6 | C17 | 120.0° | 120.0° |
| C7 | C6 | C5 | 122.4° | 120.0° |
| C6 | C7 | H4 | 120.2° | 119.9° |
| C1 | C2 | C5 | 120.4° | 120.0° |
| C1 | C2 | F2 | 120.5° | 120.0° |
| C17 | C6 | C5 | 117.6° | 120.0° |
| C6 | C17 | H14 | 109.5° | 109.5° |
| C6 | C17 | H15 | 109.5° | 109.5° |
| C6 | C17 | H16 | 109.5° | 109.5° |
| C6 | C5 | C2 | 118.8° | 119.9° |
| C6 | C5 | F1 | 118.9° | 120.0° |
| C5 | C2 | F2 | 119.1° | 120.0° |
| C2 | C5 | F1 | 122.3° | 120.1° |
| N2 | C10 | C12 | 119.9° | 120.1° |
| N2 | C10 | C11 | 121.5° | 120.0° |
| C10 | N2 | H22 | 105.1° | 120.0° |
| C12 | C10 | C11 | 118.6° | 119.9° |
| C10 | C12 | C13 | 121.7° | 120.0° |
| C10 | C12 | H10 | 119.2° | 120.0° |
| C10 | C11 | C16 | 119.2° | 120.1° |
| C10 | C11 | H9 | 120.4° | 120.0° |
| C12 | C13 | C15 | 122.2° | 120.1° |
| C12 | C13 | C14 | 119.1° | 120.0° |
| C13 | C12 | H10 | 119.2° | 120.0° |
| C11 | C16 | C14 | 123.6° | 119.9° |
| C16 | C11 | H9 | 120.4° | 120.0° |
| C11 | C16 | H13 | 118.2° | 120.1° |
| C15 | C13 | C14 | 118.7° | 119.9° |
| C13 | C15 | C18 | 112.7° | 109.6° |
| C13 | C15 | H11 | 108.7° | 109.5° |
| C13 | C15 | H12 | 108.7° | 109.5° |
| C13 | C14 | C16 | 117.9° | 120.0° |
| C13 | C14 | N1 | 119.7° | 119.9° |
| C15 | C18 | C19 | 113.1° | 109.9° |
| C18 | C15 | H11 | 108.7° | 109.4° |
| C18 | C15 | H12 | 108.6° | 109.4° |
| C15 | C18 | H17 | 108.6° | 109.4° |
| C15 | C18 | H18 | 108.6° | 109.4° |
| C16 | C14 | N1 | 122.2° | 120.1° |
| C14 | C16 | H13 | 118.2° | 120.0° |
| C14 | N1 | C19 | 108.5° | 120.5° |
| C14 | N1 | C9 | 110.7° | 119.8° |
| C18 | C19 | N1 | 120.1° | 120.8° |
| C18 | C19 | O2 | 116.7° | 119.6° |
| C19 | C18 | H17 | 108.6° | 109.4° |
| C19 | C18 | H18 | 108.5° | 109.4° |
| N1 | C19 | O2 | 123.1° | 119.7° |
| C19 | N1 | C9 | 116.2° | 119.8° |
| N1 | C9 | C8 | 117.9° | 109.5° |
| N1 | C9 | H7 | 107.3° | 109.5° |
| N1 | C9 | H8 | 107.3° | 109.5° |
| C9 | C8 | C20 | 108.9° | 109.5° |
| C9 | C8 | H5 | 109.6° | 109.4° |
| C9 | C8 | H6 | 109.6° | 109.5° |
| C8 | C9 | H7 | 107.3° | 109.5° |
| C8 | C9 | H8 | 107.3° | 109.5° |
| C20 | C8 | H5 | 109.6° | 109.4° |
| C20 | C8 | H6 | 109.6° | 109.5° |
| C8 | C20 | H19 | 109.5° | 109.5° |
| C8 | C20 | H20 | 109.5° | 109.5° |
| C8 | C20 | H21 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.4° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H19 | C20 | H21 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | C4 | O1 | 116.6° | 136.8° |
| O3 | S | C4 | N2 | 120.2° | 111.6° |
| O3 | S | C4 | C1 | 89.2° | 70.1° |
| O3 | S | O1 | N2 | 115.5° | 116.7° |
| O3 | S | N2 | C10 | 155.9° | 52.5° |
| O3 | S | C4 | H2 | 150.5° | 49.9° |
| O3 | S | C4 | H3 | 31.1° | 169.8° |
| O3 | S | N2 | H22 | 33.6° | 127.6° |
| C7 | C3 | C1 | H1 | 180.0° | 180.0° |
| C7 | C3 | C1 | C4 | 179.7° | 179.7° |
| C3 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C3 | C1 | C2 | 0.2° | 0.0° |
| C3 | C7 | C6 | C17 | 180.0° | 180.0° |
| C3 | C7 | C6 | C5 | 0.2° | 0.0° |
| C3 | C1 | C4 | S | 35.4° | 90.3° |
| C3 | C1 | C4 | C2 | 179.9° | 179.7° |
| C1 | C3 | C7 | C6 | 0.3° | 0.0° |
| C3 | C1 | C2 | C5 | 0.1° | 0.0° |
| C3 | C1 | C2 | F2 | 179.9° | 180.0° |
| C3 | C1 | C4 | H2 | 155.7° | 29.7° |
| C3 | C1 | C4 | H3 | 84.9° | 149.7° |
| C1 | C3 | C7 | H4 | 179.7° | 179.9° |
| S | C4 | C1 | H2 | 120.3° | 120.0° |
| S | C4 | C1 | H3 | 120.3° | 120.0° |
| C4 | S | O1 | N2 | 127.8° | 111.8° |
| S | C4 | C1 | C2 | 144.5° | 90.0° |
| C4 | S | N2 | C10 | 35.2° | 63.5° |
| S | C4 | H2 | H3 | 119.2° | 120.0° |
| C4 | S | N2 | H22 | 87.0° | 116.3° |
| C1 | C4 | S | O1 | 154.2° | 66.7° |
| C1 | C4 | S | N2 | 31.0° | 178.3° |
| C4 | C1 | C2 | C5 | 180.0° | 179.7° |
| C4 | C1 | C2 | F2 | 0.2° | 0.3° |
| C4 | C1 | C3 | H1 | 0.3° | 0.3° |
| C1 | C4 | H2 | H3 | 119.2° | 120.0° |
| O1 | S | N2 | C10 | 88.3° | 179.6° |
| O1 | S | C4 | H2 | 33.9° | 173.3° |
| O1 | S | C4 | H3 | 85.5° | 53.4° |
| O1 | S | N2 | H22 | 149.5° | 0.2° |
| S | N2 | C10 | H22 | 122.2° | 179.9° |
| S | N2 | C10 | C12 | 126.9° | 104.5° |
| S | N2 | C10 | C11 | 53.2° | 75.2° |
| N2 | S | C4 | H2 | 89.3° | 61.7° |
| N2 | S | C4 | H3 | 151.3° | 58.2° |
| C7 | C6 | C17 | C5 | 179.8° | 180.0° |
| C7 | C6 | C5 | C2 | 0.1° | 0.0° |
| C7 | C6 | C5 | F1 | 179.7° | 180.0° |
| C6 | C7 | C3 | H1 | 179.7° | 180.0° |
| C7 | C6 | C17 | H14 | 89.9° | 90.0° |
| C7 | C6 | C17 | H15 | 150.1° | 30.0° |
| C7 | C6 | C17 | H16 | 30.1° | 150.1° |
| C1 | C2 | C5 | C6 | 0.2° | 0.0° |
| C1 | C2 | C5 | F2 | 179.8° | 180.0° |
| C1 | C2 | C5 | F1 | 179.6° | 180.0° |
| C2 | C1 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C4 | H2 | 24.2° | 150.0° |
| C2 | C1 | C4 | H3 | 95.2° | 30.0° |
| C17 | C6 | C5 | C2 | 179.7° | 180.0° |
| C17 | C6 | C5 | F1 | 0.5° | 0.0° |
| C17 | C6 | C7 | H4 | 0.0° | 0.1° |
| C6 | C17 | H14 | H15 | 120.0° | 120.0° |
| C6 | C17 | H14 | H16 | 120.0° | 120.0° |
| C6 | C17 | H15 | H16 | 120.0° | 120.0° |
| C6 | C5 | C2 | F1 | 179.8° | 180.0° |
| C6 | C5 | C2 | F2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C5 | C6 | C17 | H14 | 89.9° | 90.0° |
| C5 | C6 | C17 | H15 | 30.1° | 150.0° |
| C5 | C6 | C17 | H16 | 150.1° | 30.0° |
| F2 | C2 | C5 | F1 | 0.2° | 0.0° |
| N2 | C10 | C12 | C11 | 179.9° | 179.7° |
| N2 | C10 | C12 | C13 | 179.9° | 179.7° |
| N2 | C10 | C11 | C16 | 179.5° | 179.7° |
| N2 | C10 | C11 | H9 | 0.5° | 0.3° |
| N2 | C10 | C12 | H10 | 0.1° | 0.3° |
| C10 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C10 | C11 | C16 | 0.4° | 0.0° |
| C10 | C12 | C13 | C15 | 178.8° | 180.0° |
| C10 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C10 | C11 | H9 | 179.6° | 180.0° |
| C12 | C10 | N2 | H22 | 4.7° | 75.4° |
| C11 | C10 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C16 | H9 | 180.0° | 180.0° |
| C10 | C11 | C16 | C14 | 1.7° | 0.0° |
| C11 | C10 | C12 | H10 | 179.9° | 180.0° |
| C10 | C11 | C16 | H13 | 178.3° | 180.0° |
| C11 | C10 | N2 | H22 | 175.5° | 104.9° |
| C12 | C13 | C15 | C14 | 179.5° | 180.0° |
| C12 | C13 | C15 | C18 | 142.5° | 146.0° |
| C12 | C13 | C14 | C16 | 1.9° | 0.1° |
| C12 | C13 | C14 | N1 | 176.3° | 180.0° |
| C12 | C13 | C15 | H11 | 22.0° | 94.0° |
| C12 | C13 | C15 | H12 | 97.0° | 26.0° |
| C11 | C16 | C14 | C13 | 2.4° | 0.1° |
| C11 | C16 | C14 | H13 | 180.0° | 180.0° |
| C11 | C16 | C14 | N1 | 176.8° | 180.0° |
| C13 | C15 | C18 | H11 | 120.5° | 120.0° |
| C13 | C15 | C18 | H12 | 120.5° | 120.0° |
| C15 | C13 | C14 | C16 | 177.7° | 179.9° |
| C15 | C13 | C14 | N1 | 3.2° | 0.0° |
| C13 | C15 | C18 | C19 | 34.0° | 48.6° |
| C15 | C13 | C12 | H10 | 1.2° | 0.0° |
| C13 | C15 | H11 | H12 | 118.6° | 120.0° |
| C13 | C15 | C18 | H17 | 86.5° | 168.8° |
| C13 | C15 | C18 | H18 | 154.5° | 71.5° |
| C14 | C13 | C15 | C18 | 38.0° | 34.0° |
| C13 | C14 | C16 | N1 | 174.3° | 179.9° |
| C13 | C14 | N1 | C19 | 43.0° | 18.6° |
| C13 | C14 | N1 | C9 | 171.5° | 161.5° |
| C14 | C13 | C12 | H10 | 179.3° | 180.0° |
| C14 | C13 | C15 | H11 | 158.5° | 86.0° |
| C14 | C13 | C15 | H12 | 82.5° | 154.0° |
| C13 | C14 | C16 | H13 | 177.6° | 180.0° |
| C15 | C18 | C19 | H17 | 120.5° | 120.1° |
| C15 | C18 | C19 | H18 | 120.5° | 120.1° |
| C15 | C18 | C19 | N1 | 6.6° | 35.2° |
| C15 | C18 | C19 | O2 | 177.5° | 144.8° |
| C18 | C15 | H11 | H12 | 118.5° | 119.9° |
| C15 | C18 | H17 | H18 | 118.4° | 119.8° |
| C16 | C14 | N1 | C19 | 142.8° | 161.5° |
| C16 | C14 | N1 | C9 | 14.2° | 18.5° |
| C14 | C16 | C11 | H9 | 178.3° | 180.0° |
| C14 | N1 | C19 | C18 | 45.1° | 0.8° |
| C14 | N1 | C19 | C9 | 125.5° | 180.0° |
| C14 | N1 | C19 | O2 | 139.2° | 179.2° |
| C14 | N1 | C9 | C8 | 85.1° | 90.0° |
| C14 | N1 | C9 | H7 | 153.7° | 30.0° |
| C14 | N1 | C9 | H8 | 36.1° | 150.0° |
| N1 | C14 | C16 | H13 | 3.2° | 0.1° |
| C18 | C19 | N1 | O2 | 175.7° | 180.0° |
| C18 | C19 | N1 | C9 | 170.6° | 179.2° |
| C19 | C18 | C15 | H11 | 154.5° | 71.4° |
| C19 | C18 | C15 | H12 | 86.5° | 168.7° |
| C19 | C18 | H17 | H18 | 118.3° | 119.8° |
| C19 | N1 | C9 | C8 | 39.2° | 90.0° |
| C19 | N1 | C9 | H7 | 82.0° | 150.0° |
| C19 | N1 | C9 | H8 | 160.5° | 30.0° |
| N1 | C19 | C18 | H17 | 127.1° | 155.3° |
| N1 | C19 | C18 | H18 | 114.0° | 84.9° |
| O2 | C19 | N1 | C9 | 13.8° | 0.8° |
| O2 | C19 | C18 | H17 | 56.9° | 24.7° |
| O2 | C19 | C18 | H18 | 62.0° | 95.1° |
| N1 | C9 | C8 | H7 | 121.2° | 120.0° |
| N1 | C9 | C8 | H8 | 121.2° | 120.0° |
| N1 | C9 | C8 | C20 | 167.6° | 180.0° |
| N1 | C9 | C8 | H5 | 72.4° | 60.0° |
| N1 | C9 | C8 | H6 | 47.7° | 60.0° |
| N1 | C9 | H7 | H8 | 116.2° | 120.0° |
| C9 | C8 | C20 | H5 | 119.9° | 119.9° |
| C9 | C8 | C20 | H6 | 119.9° | 120.0° |
| C9 | C8 | H5 | H6 | 120.2° | 120.1° |
| C8 | C9 | H7 | H8 | 116.1° | 120.0° |
| C9 | C8 | C20 | H19 | 180.0° | 60.0° |
| C9 | C8 | C20 | H20 | 60.0° | 60.0° |
| C9 | C8 | C20 | H21 | 60.0° | 180.0° |
| C20 | C8 | H5 | H6 | 120.3° | 120.0° |
| C20 | C8 | C9 | H7 | 46.4° | 60.0° |
| C20 | C8 | C9 | H8 | 71.1° | 60.0° |
| C8 | C20 | H19 | H20 | 120.0° | 120.0° |
| C8 | C20 | H19 | H21 | 120.0° | 120.0° |
| C8 | C20 | H20 | H21 | 120.0° | 120.0° |
| H1 | C3 | C7 | H4 | 0.3° | 0.1° |
| H5 | C8 | C9 | H7 | 166.4° | 60.0° |
| H5 | C8 | C9 | H8 | 48.8° | 179.9° |
| H5 | C8 | C20 | H19 | 60.1° | 180.0° |
| H5 | C8 | C20 | H20 | 179.9° | 60.0° |
| H5 | C8 | C20 | H21 | 59.9° | 60.0° |
| H6 | C8 | C9 | H7 | 73.5° | 180.0° |
| H6 | C8 | C9 | H8 | 169.0° | 60.0° |
| H6 | C8 | C20 | H19 | 60.1° | 60.0° |
| H6 | C8 | C20 | H20 | 59.9° | 180.0° |
| H6 | C8 | C20 | H21 | 179.9° | 60.0° |
| H9 | C11 | C16 | H13 | 1.7° | 0.0° |
| H11 | C15 | C18 | H17 | 34.0° | 48.8° |
| H11 | C15 | C18 | H18 | 85.0° | 168.5° |
| H12 | C15 | C18 | H17 | 153.0° | 71.2° |
| H12 | C15 | C18 | H18 | 34.0° | 48.6° |
| H14 | C17 | H15 | H16 | 120.0° | 120.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
