A1CWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | S1 | sing | 1.84Å | 1.82Å | |
| S1 | C9 | sing | 1.84Å | 1.80Å | |
| C9 | C10 | sing | 1.52Å | 1.51Å | |
| N1 | C10 | sing | 1.33Å | 1.37Å | |
| C10 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.4° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| O1 | C2 | C3 | 122.1° | 120.0° |
| O1 | C2 | C7 | 117.9° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | C7 | 120.0° | 120.1° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | N1 | 123.0° | 120.1° |
| C5 | C4 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | N1 | 117.3° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | C2 | 120.0° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C2 | C7 | H7 | 120.0° | 120.0° |
| C5 | N1 | C8 | 121.1° | 121.0° |
| C5 | N1 | C10 | 123.7° | 121.0° |
| N1 | C8 | S1 | 105.7° | 103.1° |
| C8 | N1 | C10 | 115.2° | 118.0° |
| N1 | C8 | H8 | 110.4° | 110.7° |
| N1 | C8 | H9 | 110.4° | 110.8° |
| C8 | S1 | C9 | 90.5° | 94.1° |
| S1 | C8 | H8 | 110.4° | 110.7° |
| S1 | C8 | H9 | 110.4° | 110.7° |
| S1 | C9 | C10 | 106.0° | 102.2° |
| S1 | C9 | H10 | 110.4° | 110.8° |
| S1 | C9 | H11 | 110.4° | 111.0° |
| C9 | C10 | N1 | 111.7° | 116.3° |
| C9 | C10 | O2 | 122.7° | 121.8° |
| C10 | C9 | H10 | 110.3° | 110.8° |
| C10 | C9 | H11 | 110.3° | 110.9° |
| N1 | C10 | O2 | 124.9° | 121.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 110.6° |
| H10 | C9 | H11 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 167.3° | 179.9° |
| C1 | O1 | C2 | C7 | 13.6° | 0.5° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 119.9° | 119.9° |
| O1 | C2 | C3 | C7 | 179.1° | 179.4° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C7 | C6 | 179.5° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.1° | 0.3° |
| O1 | C2 | C7 | H7 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.5° | 0.3° |
| C3 | C2 | C7 | C6 | 0.3° | 0.6° |
| C2 | C3 | C4 | H5 | 178.5° | 179.7° |
| C3 | C2 | C7 | H7 | 179.6° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C4 | C3 | C2 | C7 | 0.8° | 0.6° |
| C3 | C4 | C5 | N1 | 178.8° | 180.0° |
| C4 | C5 | C6 | N1 | 177.2° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | N1 | C8 | 47.9° | 67.2° |
| C4 | C5 | N1 | C10 | 132.1° | 112.7° |
| C5 | C4 | C3 | H4 | 178.5° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.6° | 0.3° |
| C6 | C5 | N1 | C8 | 129.3° | 112.7° |
| C6 | C5 | N1 | C10 | 50.8° | 67.3° |
| C6 | C5 | C4 | H5 | 178.2° | 180.0° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| C6 | C7 | C2 | H7 | 180.0° | 179.8° |
| C7 | C6 | C5 | N1 | 178.6° | 180.0° |
| C7 | C2 | C3 | H4 | 179.2° | 179.7° |
| C2 | C7 | C6 | H6 | 179.4° | 179.8° |
| C5 | N1 | C8 | C10 | 180.0° | 180.0° |
| C5 | N1 | C8 | S1 | 166.3° | 163.4° |
| C5 | N1 | C10 | C9 | 170.5° | 180.0° |
| C5 | N1 | C10 | O2 | 0.1° | 0.3° |
| N1 | C5 | C4 | H5 | 1.2° | 0.0° |
| N1 | C5 | C6 | H6 | 1.4° | 0.1° |
| C5 | N1 | C8 | H8 | 46.9° | 78.1° |
| C5 | N1 | C8 | H9 | 74.3° | 44.9° |
| N1 | C8 | S1 | H8 | 119.4° | 118.4° |
| N1 | C8 | S1 | H9 | 119.4° | 118.6° |
| N1 | C8 | S1 | C9 | 25.6° | 22.0° |
| C8 | N1 | C10 | C9 | 9.5° | 0.0° |
| C8 | N1 | C10 | O2 | 179.8° | 179.6° |
| N1 | C8 | H8 | H9 | 121.7° | 123.2° |
| C8 | S1 | C9 | C10 | 30.7° | 21.7° |
| S1 | C8 | N1 | C10 | 13.7° | 16.6° |
| S1 | C8 | H8 | H9 | 121.7° | 123.1° |
| C8 | S1 | C9 | H10 | 150.1° | 139.8° |
| C8 | S1 | C9 | H11 | 88.8° | 96.6° |
| S1 | C9 | C10 | H10 | 119.5° | 118.2° |
| S1 | C9 | C10 | H11 | 119.5° | 118.4° |
| S1 | C9 | C10 | N1 | 28.6° | 16.5° |
| S1 | C9 | C10 | O2 | 160.6° | 163.8° |
| C9 | S1 | C8 | H8 | 145.0° | 96.5° |
| C9 | S1 | C8 | H9 | 93.8° | 140.5° |
| S1 | C9 | H10 | H11 | 121.7° | 123.7° |
| C9 | C10 | N1 | O2 | 170.6° | 179.7° |
| C10 | C9 | H10 | H11 | 121.6° | 123.5° |
| C10 | N1 | C8 | H8 | 133.1° | 101.8° |
| C10 | N1 | C8 | H9 | 105.7° | 135.1° |
| N1 | C10 | C9 | H10 | 148.0° | 134.7° |
| N1 | C10 | C9 | H11 | 90.9° | 101.9° |
| O2 | C10 | C9 | H10 | 41.1° | 45.7° |
| O2 | C10 | C9 | H11 | 80.0° | 77.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 1.5° | 0.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
