1JG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| S2 | C6 | sing | 1.76Å | 1.73Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| O19 | C17 | doub | 1.22Å | 1.35Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.78Å | |
| C12 | C17 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C17 | O18 | sing | 1.35Å | 1.22Å | |
| C16 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.44Å | |
| S7 | O9 | doub | 1.42Å | 1.47Å | |
| S7 | N10 | sing | 1.66Å | 1.71Å | |
| S7 | O8 | doub | 1.42Å | 1.46Å | |
| C15 | CL1 | sing | 1.74Å | 1.72Å | |
| C3 | BR1 | sing | 1.89Å | 1.87Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| O18 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | S2 | 115.1° | 109.6° |
| C3 | C4 | C5 | 110.9° | 114.9° |
| C4 | C3 | BR1 | 122.4° | 125.2° |
| C3 | C4 | H1 | 124.6° | 122.6° |
| C3 | S2 | C6 | 89.8° | 91.0° |
| S2 | C3 | BR1 | 122.5° | 125.2° |
| C4 | C5 | C6 | 112.4° | 114.9° |
| C5 | C4 | H1 | 124.5° | 122.5° |
| C4 | C5 | H2 | 123.8° | 122.6° |
| S2 | C6 | C5 | 111.8° | 109.6° |
| S2 | C6 | S7 | 116.9° | 125.2° |
| C13 | C14 | C15 | 119.7° | 120.3° |
| C14 | C13 | C12 | 120.9° | 119.9° |
| C14 | C13 | H4 | 119.5° | 120.0° |
| C13 | C14 | H5 | 120.1° | 119.8° |
| C14 | C15 | C16 | 120.5° | 120.4° |
| C14 | C15 | CL1 | 120.3° | 119.8° |
| C15 | C14 | H5 | 120.1° | 119.8° |
| C13 | C12 | C17 | 120.2° | 120.2° |
| C13 | C12 | C11 | 118.1° | 119.6° |
| C12 | C13 | H4 | 119.5° | 120.1° |
| C5 | C6 | S7 | 131.2° | 125.2° |
| C6 | C5 | H2 | 123.8° | 122.5° |
| O19 | C17 | C12 | 113.5° | 120.0° |
| O19 | C17 | O18 | 121.2° | 120.0° |
| C15 | C16 | C11 | 120.9° | 120.0° |
| C16 | C15 | CL1 | 119.1° | 119.8° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C6 | S7 | O9 | 104.6° | 106.4° |
| C6 | S7 | N10 | 112.1° | 107.3° |
| C6 | S7 | O8 | 104.6° | 106.4° |
| C17 | C12 | C11 | 121.7° | 120.2° |
| C12 | C17 | O18 | 125.3° | 120.0° |
| C12 | C11 | C16 | 119.9° | 119.6° |
| C12 | C11 | N10 | 124.1° | 120.2° |
| C17 | O18 | H7 | 109.5° | 117.0° |
| C16 | C11 | N10 | 116.1° | 120.2° |
| C11 | C16 | H6 | 119.6° | 120.0° |
| C11 | N10 | S7 | 118.7° | 120.0° |
| C11 | N10 | H3 | 107.1° | 120.0° |
| O9 | S7 | N10 | 110.6° | 106.4° |
| O9 | S7 | O8 | 117.6° | 123.2° |
| N10 | S7 | O8 | 107.2° | 106.4° |
| S7 | N10 | H3 | 107.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | S2 | BR1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C4 | C3 | S2 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| S2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | S2 | C6 | C5 | 0.2° | 0.0° |
| C3 | S2 | C6 | S7 | 179.3° | 180.0° |
| S2 | C3 | C4 | H1 | 179.8° | 179.9° |
| C4 | C5 | C6 | S2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | S7 | 179.3° | 180.0° |
| C5 | C4 | C3 | BR1 | 179.5° | 180.0° |
| S2 | C6 | C5 | S7 | 179.5° | 180.0° |
| S2 | C6 | S7 | O9 | 29.1° | 156.5° |
| S2 | C6 | S7 | N10 | 90.8° | 89.9° |
| S2 | C6 | S7 | O8 | 153.4° | 23.6° |
| C6 | S2 | C3 | BR1 | 179.5° | 180.0° |
| S2 | C6 | C5 | H2 | 179.9° | 180.0° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C13 | C12 | C17 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | CL1 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C15 | C16 | CL1 | 179.9° | 179.7° |
| C14 | C15 | C16 | C11 | 0.1° | 0.6° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | H6 | 179.9° | 180.0° |
| C13 | C12 | C17 | O19 | 10.8° | 180.0° |
| C13 | C12 | C17 | C11 | 180.0° | 180.0° |
| C13 | C12 | C17 | O18 | 169.8° | 0.1° |
| C13 | C12 | C11 | C16 | 0.2° | 0.2° |
| C13 | C12 | C11 | N10 | 179.8° | 180.0° |
| C12 | C13 | C14 | H5 | 179.9° | 180.0° |
| C5 | C6 | S7 | O9 | 151.4° | 23.5° |
| C5 | C6 | S7 | N10 | 88.6° | 90.0° |
| C5 | C6 | S7 | O8 | 27.2° | 156.5° |
| C6 | C5 | C4 | H1 | 179.9° | 179.9° |
| O19 | C17 | C12 | O18 | 179.4° | 179.9° |
| O19 | C17 | C12 | C11 | 169.1° | 0.0° |
| O19 | C17 | O18 | H7 | 0.0° | 0.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C15 | C16 | C11 | H6 | 180.0° | 179.4° |
| C15 | C16 | C11 | N10 | 180.0° | 179.7° |
| C16 | C15 | C14 | H5 | 179.8° | 179.7° |
| C6 | S7 | N10 | C11 | 47.8° | 60.2° |
| C6 | S7 | O9 | N10 | 121.0° | 114.1° |
| C6 | S7 | O9 | O8 | 115.5° | 123.0° |
| C6 | S7 | N10 | O8 | 114.3° | 113.5° |
| S7 | C6 | C5 | H2 | 0.7° | 0.0° |
| C6 | S7 | N10 | H3 | 73.5° | 119.6° |
| C17 | C12 | C11 | C16 | 179.8° | 179.8° |
| C17 | C12 | C11 | N10 | 0.2° | 0.0° |
| C17 | C12 | C13 | H4 | 0.2° | 0.1° |
| C12 | C17 | O18 | H7 | 179.3° | 180.0° |
| C11 | C12 | C17 | O18 | 10.2° | 180.0° |
| C12 | C11 | C16 | N10 | 180.0° | 179.8° |
| C12 | C11 | N10 | S7 | 113.6° | 144.0° |
| C12 | C11 | N10 | H3 | 7.7° | 35.9° |
| C11 | C12 | C13 | H4 | 179.8° | 180.0° |
| C12 | C11 | C16 | H6 | 179.9° | 180.0° |
| C16 | C11 | N10 | S7 | 66.4° | 35.8° |
| C11 | C16 | C15 | CL1 | 179.8° | 179.7° |
| C16 | C11 | N10 | H3 | 172.3° | 144.4° |
| C11 | N10 | S7 | O9 | 68.6° | 173.8° |
| C11 | N10 | S7 | H3 | 121.3° | 179.9° |
| C11 | N10 | S7 | O8 | 162.0° | 53.3° |
| N10 | C11 | C16 | H6 | 0.0° | 0.3° |
| O9 | S7 | N10 | O8 | 129.3° | 132.9° |
| O9 | S7 | N10 | H3 | 170.1° | 6.1° |
| O8 | S7 | N10 | H3 | 40.7° | 126.9° |
| CL1 | C15 | C14 | H5 | 0.3° | 0.0° |
| CL1 | C15 | C16 | H6 | 0.2° | 0.3° |
| BR1 | C3 | C4 | H1 | 0.5° | 0.1° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H4 | C13 | C14 | H5 | 0.0° | 0.0° |
