A1CWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | N1 | sing | 1.34Å | 1.37Å | |
| N1 | C5 | sing | 1.40Å | 1.44Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.5° | 118.8° |
| O1 | C1 | N1 | 122.6° | 118.9° |
| C1 | C2 | O2 | 113.8° | 109.8° |
| C2 | C1 | N1 | 117.9° | 122.3° |
| C1 | C2 | H1 | 108.4° | 109.4° |
| C1 | C2 | H2 | 108.4° | 109.4° |
| C2 | O2 | C3 | 109.8° | 113.0° |
| O2 | C2 | H1 | 108.4° | 109.4° |
| O2 | C2 | H2 | 108.3° | 109.4° |
| O2 | C3 | C4 | 112.2° | 108.7° |
| O2 | C3 | H3 | 108.8° | 109.6° |
| O2 | C3 | H4 | 108.8° | 109.8° |
| C3 | C4 | N1 | 111.5° | 109.9° |
| C3 | C4 | H5 | 109.0° | 109.4° |
| C3 | C4 | H6 | 108.9° | 109.3° |
| C4 | C3 | H3 | 108.8° | 109.6° |
| C4 | C3 | H4 | 108.8° | 109.6° |
| C4 | N1 | C1 | 123.0° | 122.5° |
| C4 | N1 | C5 | 116.3° | 118.7° |
| N1 | C4 | H5 | 108.9° | 109.4° |
| N1 | C4 | H6 | 109.0° | 109.4° |
| C1 | N1 | C5 | 120.6° | 118.7° |
| N1 | C5 | C6 | 120.2° | 120.1° |
| N1 | C5 | C10 | 120.5° | 120.1° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | C10 | 119.3° | 119.9° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H7 | 119.9° | 120.0° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C7 | C8 | H9 | 120.1° | 119.9° |
| C8 | C7 | H8 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C9 | C8 | H9 | 120.1° | 119.9° |
| C8 | C9 | H10 | 119.7° | 119.9° |
| C9 | C10 | C5 | 119.9° | 119.9° |
| C9 | C10 | H11 | 120.1° | 120.0° |
| C10 | C9 | H10 | 119.7° | 120.0° |
| C5 | C10 | H11 | 120.1° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.8° | 180.0° |
| O1 | C1 | C2 | O2 | 159.2° | 164.1° |
| O1 | C1 | N1 | C4 | 180.0° | 178.1° |
| O1 | C1 | N1 | C5 | 0.8° | 1.8° |
| O1 | C1 | C2 | H1 | 80.2° | 75.8° |
| O1 | C1 | C2 | H2 | 38.6° | 44.0° |
| C1 | C2 | O2 | H1 | 120.6° | 120.0° |
| C1 | C2 | O2 | H2 | 120.6° | 120.0° |
| C1 | C2 | O2 | C3 | 53.3° | 49.6° |
| C2 | C1 | N1 | C4 | 0.2° | 1.9° |
| C2 | C1 | N1 | C5 | 179.0° | 178.2° |
| C1 | C2 | H1 | H2 | 118.0° | 119.8° |
| C2 | O2 | C3 | C4 | 65.5° | 68.4° |
| O2 | C2 | C1 | N1 | 21.1° | 15.9° |
| O2 | C2 | H1 | H2 | 118.0° | 119.9° |
| C2 | O2 | C3 | H3 | 54.9° | 171.9° |
| C2 | O2 | C3 | H4 | 174.1° | 51.5° |
| O2 | C3 | C4 | H3 | 120.4° | 119.7° |
| O2 | C3 | C4 | H4 | 120.4° | 120.0° |
| O2 | C3 | C4 | N1 | 43.2° | 49.2° |
| C3 | O2 | C2 | H1 | 67.3° | 70.5° |
| C3 | O2 | C2 | H2 | 173.9° | 169.6° |
| O2 | C3 | C4 | H5 | 163.5° | 71.0° |
| O2 | C3 | C4 | H6 | 77.1° | 169.3° |
| O2 | C3 | H3 | H4 | 118.7° | 120.5° |
| C3 | C4 | N1 | H5 | 120.3° | 120.1° |
| C3 | C4 | N1 | H6 | 120.3° | 120.1° |
| C3 | C4 | N1 | C1 | 10.7° | 18.4° |
| C3 | C4 | N1 | C5 | 168.5° | 161.7° |
| C3 | C4 | H5 | H6 | 119.1° | 119.8° |
| C4 | C3 | H3 | H4 | 118.8° | 120.4° |
| C4 | N1 | C1 | C5 | 179.2° | 179.9° |
| C4 | N1 | C5 | C6 | 101.1° | 90.6° |
| C4 | N1 | C5 | C10 | 81.6° | 89.1° |
| N1 | C4 | H5 | H6 | 119.1° | 119.8° |
| N1 | C4 | C3 | H3 | 77.2° | 168.9° |
| N1 | C4 | C3 | H4 | 163.6° | 70.8° |
| C1 | N1 | C5 | C6 | 78.2° | 89.5° |
| C1 | N1 | C5 | C10 | 99.1° | 90.8° |
| N1 | C1 | C2 | H1 | 99.6° | 104.2° |
| N1 | C1 | C2 | H2 | 141.7° | 135.9° |
| C1 | N1 | C4 | H5 | 131.0° | 101.7° |
| C1 | N1 | C4 | H6 | 109.6° | 138.4° |
| N1 | C5 | C6 | C10 | 177.3° | 179.7° |
| N1 | C5 | C6 | C7 | 178.3° | 180.0° |
| N1 | C5 | C10 | C9 | 178.4° | 180.0° |
| C5 | N1 | C4 | H5 | 48.2° | 78.2° |
| C5 | N1 | C4 | H6 | 71.1° | 41.6° |
| N1 | C5 | C6 | H7 | 1.7° | 0.0° |
| N1 | C5 | C10 | H11 | 1.6° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C10 | C9 | 1.1° | 0.3° |
| C6 | C5 | C10 | H11 | 178.9° | 179.7° |
| C5 | C6 | C7 | H8 | 179.4° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.4° |
| C7 | C6 | C5 | C10 | 1.0° | 0.2° |
| C6 | C7 | C8 | H9 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C8 | C7 | C6 | H7 | 179.4° | 179.9° |
| C7 | C8 | C9 | H10 | 179.6° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | C5 | 0.8° | 0.0° |
| C8 | C9 | C10 | H11 | 179.2° | 180.0° |
| C9 | C8 | C7 | H8 | 179.7° | 179.7° |
| C9 | C10 | C5 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 179.6° | 180.0° |
| C10 | C5 | C6 | H7 | 179.0° | 179.8° |
| C5 | C10 | C9 | H10 | 179.2° | 179.8° |
| H5 | C4 | C3 | H3 | 43.1° | 48.7° |
| H5 | C4 | C3 | H4 | 76.1° | 169.1° |
| H6 | C4 | C3 | H3 | 162.5° | 71.0° |
| H6 | C4 | C3 | H4 | 43.3° | 49.3° |
| H7 | C6 | C7 | H8 | 0.6° | 0.0° |
| H9 | C8 | C7 | H8 | 0.3° | 0.0° |
| H9 | C8 | C9 | H10 | 0.4° | 0.3° |
| H11 | C10 | C9 | H10 | 0.8° | 0.2° |
