A1CXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | CL2 | sing | 1.74Å | 1.73Å | |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | S1 | sing | 1.84Å | 1.80Å | |
| S1 | O1 | doub | 1.42Å | 1.49Å | |
| S1 | C8 | sing | 1.84Å | 1.80Å | |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| N1 | C9 | sing | 1.33Å | 1.36Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.3° | 120.0° |
| CL1 | C1 | C6 | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | N1 | 118.5° | 120.0° |
| C4 | C3 | H2 | 120.1° | 120.1° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C5 | C4 | N1 | 121.7° | 120.1° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.2° | 120.1° |
| C5 | C6 | CL2 | 118.6° | 120.0° |
| C6 | C5 | H3 | 120.1° | 120.1° |
| C1 | C6 | CL2 | 121.2° | 120.0° |
| C4 | N1 | C7 | 118.1° | 121.1° |
| C4 | N1 | C9 | 126.4° | 121.0° |
| N1 | C7 | S1 | 105.5° | 103.2° |
| C7 | N1 | C9 | 115.5° | 117.9° |
| N1 | C7 | H4 | 110.4° | 110.7° |
| N1 | C7 | H5 | 110.4° | 110.8° |
| C7 | S1 | O1 | 106.2° | 109.5° |
| C7 | S1 | C8 | 88.4° | 94.1° |
| S1 | C7 | H4 | 110.5° | 110.7° |
| S1 | C7 | H5 | 110.5° | 110.7° |
| O1 | S1 | C8 | 104.8° | 109.4° |
| S1 | C8 | C9 | 107.3° | 102.2° |
| S1 | C8 | H6 | 110.0° | 110.8° |
| S1 | C8 | H7 | 110.0° | 111.0° |
| C8 | C9 | N1 | 109.8° | 116.4° |
| C8 | C9 | O2 | 123.9° | 121.8° |
| C9 | C8 | H6 | 110.0° | 110.9° |
| C9 | C8 | H7 | 110.0° | 110.9° |
| N1 | C9 | O2 | 126.2° | 121.8° |
| H4 | C7 | H5 | 109.5° | 110.6° |
| H6 | C8 | H7 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C6 | 179.7° | 179.3° |
| CL1 | C1 | C2 | C3 | 179.9° | 180.0° |
| CL1 | C1 | C6 | C5 | 179.9° | 179.7° |
| CL1 | C1 | C6 | CL2 | 0.3° | 0.7° |
| CL1 | C1 | C2 | H1 | 0.1° | 0.7° |
| C1 | C2 | C3 | H1 | 180.0° | 179.3° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | CL2 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.5° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.7° |
| C2 | C3 | C4 | N1 | 179.7° | 179.7° |
| C3 | C4 | C5 | N1 | 179.6° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | N1 | C7 | 11.9° | 67.0° |
| C3 | C4 | N1 | C9 | 166.2° | 113.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.8° |
| C3 | C4 | C5 | H3 | 179.9° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | CL2 | 179.9° | 179.5° |
| C5 | C4 | N1 | C7 | 168.5° | 112.7° |
| C5 | C4 | N1 | C9 | 13.4° | 67.3° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | CL2 | 179.9° | 179.5° |
| C6 | C5 | C4 | N1 | 179.7° | 179.9° |
| C6 | C1 | C2 | H1 | 179.7° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| CL2 | C6 | C5 | H3 | 0.1° | 0.5° |
| C4 | N1 | C7 | C9 | 178.3° | 180.0° |
| C4 | N1 | C7 | S1 | 158.4° | 163.2° |
| C4 | N1 | C9 | C8 | 176.8° | 179.6° |
| C4 | N1 | C9 | O2 | 0.3° | 0.4° |
| N1 | C4 | C3 | H2 | 0.3° | 0.3° |
| N1 | C4 | C5 | H3 | 0.3° | 0.1° |
| C4 | N1 | C7 | H4 | 39.0° | 44.8° |
| C4 | N1 | C7 | H5 | 82.2° | 78.2° |
| N1 | C7 | S1 | H4 | 119.4° | 118.4° |
| N1 | C7 | S1 | H5 | 119.4° | 118.6° |
| N1 | C7 | S1 | O1 | 73.4° | 90.4° |
| N1 | C7 | S1 | C8 | 31.5° | 21.9° |
| C7 | N1 | C9 | C8 | 1.4° | 0.3° |
| C7 | N1 | C9 | O2 | 177.8° | 179.6° |
| N1 | C7 | H4 | H5 | 121.8° | 123.2° |
| C7 | S1 | O1 | C8 | 92.7° | 101.9° |
| C7 | S1 | C8 | C9 | 33.1° | 21.5° |
| S1 | C7 | N1 | C9 | 23.2° | 16.7° |
| S1 | C7 | H4 | H5 | 121.9° | 123.0° |
| C7 | S1 | C8 | H6 | 152.7° | 96.7° |
| C7 | S1 | C8 | H7 | 86.6° | 139.8° |
| O1 | S1 | C8 | C9 | 73.2° | 90.9° |
| O1 | S1 | C7 | H4 | 46.0° | 28.0° |
| O1 | S1 | C7 | H5 | 167.2° | 151.0° |
| O1 | S1 | C8 | H6 | 46.4° | 151.0° |
| O1 | S1 | C8 | H7 | 167.1° | 27.4° |
| S1 | C8 | C9 | H6 | 119.6° | 118.1° |
| S1 | C8 | C9 | H7 | 119.7° | 118.4° |
| S1 | C8 | C9 | N1 | 25.7° | 16.2° |
| S1 | C8 | C9 | O2 | 157.7° | 163.9° |
| C8 | S1 | C7 | H4 | 150.9° | 140.3° |
| C8 | S1 | C7 | H5 | 87.9° | 96.7° |
| S1 | C8 | H6 | H7 | 121.0° | 123.7° |
| C8 | C9 | N1 | O2 | 176.4° | 180.0° |
| C9 | C8 | H6 | H7 | 121.0° | 123.5° |
| C9 | N1 | C7 | H4 | 142.6° | 135.2° |
| C9 | N1 | C7 | H5 | 96.1° | 101.8° |
| N1 | C9 | C8 | H6 | 145.4° | 101.9° |
| N1 | C9 | C8 | H7 | 93.9° | 134.6° |
| O2 | C9 | C8 | H6 | 38.1° | 78.0° |
| O2 | C9 | C8 | H7 | 82.6° | 45.5° |
| H1 | C2 | C3 | H2 | 0.1° | 0.2° |
