A1CGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.40Å | 1.39Å | |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N | C2 | doub | 1.29Å | 1.30Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C1 | C | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| C9 | S | sing | 1.77Å | 1.72Å | Aromatic |
| C8 | N2 | doub | 1.29Å | 1.33Å | Aromatic |
| N2 | S | sing | 1.70Å | 1.66Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C6 | 118.5° | 119.4° |
| CL1 | C5 | C4 | 119.7° | 119.4° |
| C3 | N1 | C4 | 126.0° | 120.0° |
| N1 | C3 | C2 | 113.4° | 109.5° |
| C3 | N1 | H2 | 105.2° | 120.0° |
| N1 | C3 | H3 | 108.5° | 109.5° |
| N1 | C3 | H4 | 108.5° | 109.5° |
| N1 | C4 | C5 | 120.3° | 120.1° |
| N1 | C4 | C10 | 121.5° | 120.1° |
| C4 | N1 | H2 | 105.2° | 120.0° |
| C6 | C5 | C4 | 121.9° | 121.1° |
| C5 | C6 | C7 | 120.2° | 120.5° |
| C5 | C6 | H5 | 119.9° | 119.7° |
| C5 | C4 | C10 | 118.2° | 119.8° |
| C3 | C2 | N | 123.6° | 124.9° |
| C3 | C2 | S1 | 120.5° | 124.9° |
| C2 | C3 | H3 | 108.5° | 109.5° |
| C2 | C3 | H4 | 108.5° | 109.5° |
| C6 | C7 | C9 | 118.1° | 117.9° |
| C6 | C7 | C8 | 135.7° | 130.2° |
| C7 | C6 | H5 | 119.9° | 119.8° |
| C4 | C10 | C9 | 119.4° | 119.6° |
| C4 | C10 | H7 | 120.3° | 120.2° |
| C2 | N | C1 | 110.2° | 117.1° |
| N | C2 | S1 | 115.9° | 110.2° |
| N | C1 | C | 115.1° | 114.5° |
| N | C1 | H1 | 122.5° | 122.8° |
| C2 | S1 | C | 87.6° | 90.3° |
| C1 | C | S1 | 111.2° | 107.9° |
| C1 | C | CL | 129.2° | 126.1° |
| C | C1 | H1 | 122.5° | 122.7° |
| C9 | C7 | C8 | 106.2° | 112.0° |
| C7 | C9 | C10 | 122.2° | 121.2° |
| C7 | C9 | S | 111.2° | 105.3° |
| C7 | C8 | N2 | 120.2° | 118.9° |
| C7 | C8 | H6 | 119.9° | 120.5° |
| C10 | C9 | S | 126.6° | 133.6° |
| C9 | C10 | H7 | 120.3° | 120.2° |
| S1 | C | CL | 119.6° | 126.0° |
| C9 | S | N2 | 94.6° | 95.4° |
| C8 | N2 | S | 107.9° | 108.5° |
| N2 | C8 | H6 | 119.9° | 120.6° |
| H3 | C3 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C4 | N1 | 0.6° | 0.0° |
| CL1 | C5 | C6 | C4 | 179.6° | 180.0° |
| CL1 | C5 | C6 | C7 | 179.6° | 180.0° |
| CL1 | C5 | C4 | C10 | 179.8° | 180.0° |
| CL1 | C5 | C6 | H5 | 0.4° | 0.1° |
| C3 | N1 | C4 | H2 | 122.2° | 180.0° |
| C3 | N1 | C4 | C5 | 177.9° | 180.0° |
| N1 | C3 | C2 | H3 | 120.6° | 120.0° |
| N1 | C3 | C2 | H4 | 120.6° | 120.0° |
| C3 | N1 | C4 | C10 | 1.2° | 0.0° |
| N1 | C3 | C2 | N | 16.2° | 90.4° |
| N1 | C3 | C2 | S1 | 163.7° | 90.0° |
| N1 | C3 | H3 | H4 | 118.2° | 120.0° |
| N1 | C4 | C5 | C6 | 179.0° | 180.0° |
| N1 | C4 | C5 | C10 | 179.2° | 180.0° |
| C4 | N1 | C3 | C2 | 68.0° | 180.0° |
| N1 | C4 | C10 | C9 | 179.0° | 180.0° |
| C4 | N1 | C3 | H3 | 171.4° | 60.1° |
| C4 | N1 | C3 | H4 | 52.6° | 60.0° |
| N1 | C4 | C10 | H7 | 1.0° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C10 | 0.1° | 0.0° |
| C5 | C6 | C7 | C9 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C10 | C9 | 0.2° | 0.0° |
| C5 | C4 | N1 | H2 | 55.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C10 | H7 | 179.9° | 180.0° |
| C3 | C2 | N | S1 | 179.9° | 179.7° |
| C3 | C2 | N | C1 | 179.8° | 179.9° |
| C3 | C2 | S1 | C | 179.8° | 180.0° |
| C2 | C3 | N1 | H2 | 169.8° | 0.0° |
| C2 | C3 | H3 | H4 | 118.2° | 120.0° |
| C6 | C7 | C9 | C8 | 179.9° | 180.0° |
| C6 | C7 | C9 | C10 | 0.1° | 0.0° |
| C6 | C7 | C9 | S | 179.9° | 180.0° |
| C6 | C7 | C8 | N2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H6 | 0.1° | 0.0° |
| C4 | C10 | C9 | C7 | 0.1° | 0.0° |
| C4 | C10 | C9 | H7 | 180.0° | 179.9° |
| C4 | C10 | C9 | S | 179.8° | 180.0° |
| C10 | C4 | N1 | H2 | 123.4° | 180.0° |
| C2 | N | C1 | C | 0.0° | 0.0° |
| N | C2 | S1 | C | 0.0° | 0.3° |
| C2 | N | C1 | H1 | 180.0° | 179.8° |
| N | C2 | C3 | H3 | 104.4° | 29.6° |
| N | C2 | C3 | H4 | 136.8° | 149.6° |
| C1 | N | C2 | S1 | 0.1° | 0.2° |
| N | C1 | C | H1 | 180.0° | 179.7° |
| N | C1 | C | S1 | 0.0° | 0.2° |
| N | C1 | C | CL | 179.9° | 179.7° |
| C2 | S1 | C | C1 | 0.0° | 0.3° |
| C2 | S1 | C | CL | 179.8° | 179.6° |
| S1 | C2 | C3 | H3 | 75.7° | 150.1° |
| S1 | C2 | C3 | H4 | 43.1° | 30.0° |
| C1 | C | S1 | CL | 179.9° | 179.9° |
| C7 | C9 | C10 | S | 179.8° | 180.0° |
| C9 | C7 | C8 | N2 | 0.1° | 0.0° |
| C7 | C9 | S | N2 | 0.0° | 0.0° |
| C9 | C7 | C6 | H5 | 179.9° | 180.0° |
| C9 | C7 | C8 | H6 | 179.9° | 180.0° |
| C7 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C7 | C9 | C10 | 179.8° | 180.0° |
| C8 | C7 | C9 | S | 0.1° | 0.0° |
| C7 | C8 | N2 | H6 | 180.0° | 180.0° |
| C7 | C8 | N2 | S | 0.0° | 0.0° |
| C8 | C7 | C6 | H5 | 0.3° | 0.1° |
| C10 | C9 | S | N2 | 179.8° | 180.0° |
| S1 | C | C1 | H1 | 180.0° | 180.0° |
| CL | C | C1 | H1 | 0.2° | 0.0° |
| C9 | S | N2 | C8 | 0.0° | 0.0° |
| S | C9 | C10 | H7 | 0.2° | 0.1° |
| S | N2 | C8 | H6 | 179.9° | 180.0° |
| H2 | N1 | C3 | H3 | 49.2° | 120.0° |
| H2 | N1 | C3 | H4 | 69.6° | 120.0° |
