4G9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| CL2 | C10 | sing | 1.74Å | 1.73Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | C3 | sing | 1.76Å | 1.78Å | |
| S | N1 | sing | 1.66Å | 1.62Å | |
| C10 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O3 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | CL1 | sing | 1.80Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 119.6° | 123.2° |
| O1 | S | C3 | 109.1° | 106.4° |
| O1 | S | N1 | 107.2° | 106.4° |
| CL2 | C10 | C3 | 121.9° | 119.9° |
| CL2 | C10 | C9 | 117.8° | 119.9° |
| O2 | S | C3 | 109.2° | 106.4° |
| O2 | S | N1 | 107.1° | 106.4° |
| C3 | S | N1 | 103.2° | 107.2° |
| S | C3 | C10 | 121.8° | 120.0° |
| S | C3 | C4 | 119.6° | 120.0° |
| S | N1 | C2 | 117.1° | 120.0° |
| S | N1 | C1 | 117.2° | 120.0° |
| C3 | C10 | C9 | 120.4° | 120.1° |
| C10 | C3 | C4 | 118.6° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.0° |
| C10 | C9 | H12 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C3 | C4 | H7 | 119.4° | 120.0° |
| C2 | N1 | C1 | 113.1° | 120.0° |
| N1 | C2 | H4 | 109.5° | 109.4° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H6 | 109.5° | 109.6° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| C9 | C8 | C5 | 120.2° | 120.0° |
| C8 | C9 | H12 | 119.8° | 120.0° |
| C9 | C8 | H11 | 119.9° | 120.0° |
| C4 | C5 | C8 | 119.4° | 119.8° |
| C4 | C5 | N2 | 121.4° | 120.1° |
| C5 | C4 | H7 | 119.4° | 120.0° |
| C8 | C5 | N2 | 119.0° | 120.1° |
| C5 | C8 | H11 | 119.9° | 120.0° |
| C5 | N2 | C6 | 127.6° | 120.0° |
| C5 | N2 | H8 | 116.2° | 120.0° |
| N2 | C6 | O3 | 124.0° | 119.9° |
| N2 | C6 | C7 | 114.9° | 120.0° |
| C6 | N2 | H8 | 116.2° | 120.0° |
| O3 | C6 | C7 | 121.1° | 120.0° |
| C6 | C7 | H9 | 101.3° | 109.5° |
| C6 | C7 | H10 | 101.2° | 109.4° |
| C6 | C7 | CL1 | 140.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | CL1 | 101.2° | 109.5° |
| H10 | C7 | CL1 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | C3 | 126.7° | 122.9° |
| O1 | S | O2 | N1 | 122.1° | 123.0° |
| O1 | S | C3 | N1 | 113.8° | 113.5° |
| O1 | S | C3 | C10 | 20.6° | 179.8° |
| O1 | S | C3 | C4 | 160.9° | 0.2° |
| O1 | S | N1 | C2 | 45.2° | 30.2° |
| O1 | S | N1 | C1 | 175.4° | 149.9° |
| CL2 | C10 | C3 | S | 0.5° | 0.0° |
| CL2 | C10 | C3 | C9 | 179.1° | 179.7° |
| CL2 | C10 | C3 | C4 | 179.0° | 179.9° |
| CL2 | C10 | C9 | C8 | 179.3° | 180.0° |
| CL2 | C10 | C9 | H12 | 0.7° | 0.0° |
| O2 | S | C3 | N1 | 113.7° | 113.6° |
| O2 | S | C3 | C10 | 153.1° | 46.9° |
| O2 | S | C3 | C4 | 28.4° | 133.1° |
| O2 | S | N1 | C2 | 174.8° | 163.1° |
| O2 | S | N1 | C1 | 45.8° | 17.0° |
| S | C3 | C10 | C4 | 178.5° | 180.0° |
| S | C3 | C10 | C9 | 178.5° | 179.8° |
| C3 | S | N1 | C2 | 69.9° | 83.3° |
| C3 | S | N1 | C1 | 69.4° | 96.6° |
| S | C3 | C4 | C5 | 179.1° | 180.0° |
| S | C3 | C4 | H7 | 0.9° | 0.0° |
| N1 | S | C3 | C10 | 93.2° | 66.7° |
| N1 | S | C3 | C4 | 85.3° | 113.3° |
| S | N1 | C2 | C1 | 140.9° | 179.9° |
| S | N1 | C2 | H4 | 180.0° | 65.3° |
| S | N1 | C2 | H5 | 60.0° | 174.8° |
| S | N1 | C2 | H6 | 60.0° | 54.7° |
| S | N1 | C1 | H1 | 180.0° | 90.0° |
| S | N1 | C1 | H3 | 60.0° | 150.0° |
| S | N1 | C1 | H2 | 60.0° | 30.0° |
| C3 | C10 | C9 | C8 | 0.2° | 0.3° |
| C10 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C10 | C9 | H12 | 179.8° | 179.7° |
| C10 | C3 | C4 | H7 | 179.4° | 180.0° |
| C9 | C10 | C3 | C4 | 0.0° | 0.2° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 0.1° | 0.0° |
| C10 | C9 | C8 | H11 | 179.9° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | C8 | 0.8° | 0.3° |
| C3 | C4 | C5 | N2 | 175.0° | 180.0° |
| N1 | C2 | H4 | H5 | 120.0° | 120.0° |
| N1 | C2 | H4 | H6 | 120.0° | 120.1° |
| N1 | C2 | H5 | H6 | 120.0° | 120.1° |
| C2 | N1 | C1 | H1 | 39.1° | 89.9° |
| C2 | N1 | C1 | H3 | 80.9° | 30.1° |
| C2 | N1 | C1 | H2 | 159.1° | 150.1° |
| C1 | N1 | C2 | H4 | 39.1° | 114.8° |
| C1 | N1 | C2 | H5 | 159.1° | 5.1° |
| C1 | N1 | C2 | H6 | 80.9° | 125.2° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 119.9° |
| C9 | C8 | C5 | C4 | 0.6° | 0.3° |
| C9 | C8 | C5 | H11 | 180.0° | 179.9° |
| C9 | C8 | C5 | N2 | 175.4° | 179.9° |
| C4 | C5 | C8 | N2 | 175.9° | 179.7° |
| C4 | C5 | N2 | C6 | 36.6° | 145.9° |
| C4 | C5 | C8 | H11 | 179.4° | 179.7° |
| C4 | C5 | N2 | H8 | 143.4° | 34.0° |
| C8 | C5 | N2 | C6 | 147.5° | 34.4° |
| C5 | C8 | C9 | H12 | 179.9° | 180.0° |
| C8 | C5 | C4 | H7 | 179.2° | 179.8° |
| C8 | C5 | N2 | H8 | 32.4° | 145.6° |
| C5 | N2 | C6 | H8 | 180.0° | 179.9° |
| C5 | N2 | C6 | O3 | 20.5° | 5.0° |
| C5 | N2 | C6 | C7 | 156.9° | 175.0° |
| N2 | C5 | C8 | H11 | 4.6° | 0.0° |
| N2 | C5 | C4 | H7 | 5.0° | 0.1° |
| N2 | C6 | O3 | C7 | 177.3° | 180.0° |
| N2 | C6 | C7 | H9 | 176.7° | 60.0° |
| N2 | C6 | C7 | H10 | 70.6° | 60.0° |
| N2 | C6 | C7 | CL1 | 53.1° | 180.0° |
| O3 | C6 | N2 | H8 | 159.5° | 174.9° |
| O3 | C6 | C7 | H9 | 0.8° | 120.0° |
| O3 | C6 | C7 | H10 | 111.9° | 120.0° |
| O3 | C6 | C7 | CL1 | 124.4° | 0.0° |
| C7 | C6 | N2 | H8 | 23.1° | 5.1° |
| C6 | C7 | H9 | H10 | 106.3° | 120.0° |
| C6 | C7 | H9 | CL1 | 147.3° | 120.1° |
| C6 | C7 | H10 | CL1 | 147.3° | 120.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H12 | C9 | C8 | H11 | 0.1° | 0.0° |
| H9 | C7 | H10 | CL1 | 106.3° | 120.0° |
