A1CWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | sing | 1.37Å | 1.35Å | |
| N1 | C2 | sing | 1.41Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.36Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.59Å | 1.52Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | C10 | sing | 1.50Å | 1.50Å | |
| N3 | C10 | sing | 1.49Å | 1.46Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 123.0° | 122.0° |
| O1 | C1 | C10 | 122.5° | 122.0° |
| C1 | N1 | C2 | 125.1° | 118.2° |
| N1 | C1 | C10 | 113.6° | 115.9° |
| C1 | N1 | H1 | 117.5° | 120.9° |
| N1 | C2 | C3 | 122.1° | 121.5° |
| N1 | C2 | C6 | 119.6° | 119.3° |
| C2 | N1 | H1 | 117.4° | 120.8° |
| C2 | C3 | C4 | 118.7° | 118.4° |
| C3 | C2 | C6 | 118.1° | 119.2° |
| C2 | C3 | H2 | 120.7° | 120.8° |
| C3 | C4 | C5 | 119.6° | 119.3° |
| C4 | C3 | H2 | 120.7° | 120.8° |
| C3 | C4 | H3 | 120.2° | 120.4° |
| C4 | C5 | N2 | 122.9° | 121.2° |
| C5 | C4 | H3 | 120.2° | 120.3° |
| C4 | C5 | H4 | 118.5° | 119.4° |
| C5 | N2 | C6 | 118.5° | 121.3° |
| N2 | C5 | H4 | 118.6° | 119.4° |
| N2 | C6 | C2 | 122.2° | 120.7° |
| N2 | C6 | N3 | 119.7° | 122.1° |
| C2 | C6 | N3 | 118.0° | 117.3° |
| C6 | N3 | C7 | 127.6° | 119.6° |
| C6 | N3 | C10 | 119.4° | 109.3° |
| N3 | C7 | C8 | 102.8° | 102.7° |
| C7 | N3 | C10 | 111.4° | 104.5° |
| N3 | C7 | H5 | 111.1° | 112.5° |
| N3 | C7 | H6 | 111.1° | 109.6° |
| C7 | C8 | C9 | 102.9° | 104.9° |
| C8 | C7 | H5 | 111.1° | 110.6° |
| C8 | C7 | H6 | 111.1° | 110.7° |
| C7 | C8 | H7 | 111.1° | 110.4° |
| C7 | C8 | H8 | 111.1° | 110.3° |
| C8 | C9 | C10 | 101.3° | 104.1° |
| C9 | C8 | H7 | 111.1° | 110.3° |
| C9 | C8 | H8 | 111.1° | 110.3° |
| C8 | C9 | H10 | 111.5° | 110.5° |
| C8 | C9 | H9 | 111.5° | 110.5° |
| C9 | C10 | C1 | 128.5° | 115.1° |
| C9 | C10 | N3 | 104.1° | 104.2° |
| C9 | C10 | H11 | 101.9° | 110.0° |
| C10 | C9 | H10 | 111.5° | 110.5° |
| C10 | C9 | H9 | 111.5° | 110.5° |
| C1 | C10 | N3 | 114.2° | 107.4° |
| C1 | C10 | H11 | 102.1° | 110.0° |
| N3 | C10 | H11 | 102.4° | 110.0° |
| H5 | C7 | H6 | 109.5° | 110.5° |
| H7 | C8 | H8 | 109.5° | 110.4° |
| H10 | C9 | H9 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C10 | 168.8° | 179.9° |
| O1 | C1 | N1 | C2 | 179.3° | 178.4° |
| O1 | C1 | C10 | C9 | 25.1° | 23.2° |
| O1 | C1 | C10 | N3 | 159.4° | 138.7° |
| O1 | C1 | C10 | H11 | 90.9° | 101.6° |
| O1 | C1 | N1 | H1 | 0.7° | 1.7° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 179.6° | 155.6° |
| C1 | N1 | C2 | C6 | 5.4° | 26.0° |
| N1 | C1 | C10 | C9 | 166.0° | 156.8° |
| N1 | C1 | C10 | N3 | 31.8° | 41.4° |
| N1 | C1 | C10 | H11 | 77.9° | 78.3° |
| N1 | C2 | C3 | C6 | 175.1° | 178.4° |
| N1 | C2 | C3 | C4 | 177.3° | 178.2° |
| N1 | C2 | C6 | N2 | 174.7° | 178.0° |
| N1 | C2 | C6 | N3 | 1.4° | 2.0° |
| C2 | N1 | C1 | C10 | 11.9° | 1.5° |
| N1 | C2 | C3 | H2 | 2.7° | 1.9° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C6 | N2 | 0.6° | 0.4° |
| C3 | C2 | C6 | N3 | 176.6° | 179.5° |
| C2 | C3 | C4 | H3 | 177.9° | 180.0° |
| C3 | C2 | N1 | H1 | 0.4° | 24.5° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | N2 | 1.0° | 0.1° |
| C4 | C3 | C2 | C6 | 2.3° | 0.2° |
| C3 | C4 | C5 | H4 | 179.0° | 179.8° |
| C4 | C5 | N2 | H4 | 180.0° | 179.9° |
| C4 | C5 | N2 | C6 | 3.8° | 0.1° |
| C5 | C4 | C3 | H2 | 177.9° | 180.0° |
| C5 | N2 | C6 | C2 | 3.6° | 0.4° |
| C5 | N2 | C6 | N3 | 179.5° | 179.6° |
| N2 | C5 | C4 | H3 | 179.0° | 179.9° |
| N2 | C6 | C2 | N3 | 176.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.9° | 17.0° |
| N2 | C6 | N3 | C10 | 163.2° | 137.2° |
| C6 | N2 | C5 | H4 | 176.2° | 180.0° |
| C2 | C6 | N3 | C7 | 175.2° | 162.9° |
| C2 | C6 | N3 | C10 | 20.7° | 42.7° |
| C6 | C2 | C3 | H2 | 177.8° | 179.7° |
| C6 | C2 | N1 | H1 | 174.6° | 153.9° |
| C6 | N3 | C7 | C10 | 165.2° | 122.6° |
| C6 | N3 | C7 | C8 | 150.3° | 163.7° |
| C6 | N3 | C10 | C9 | 177.8° | 174.1° |
| C6 | N3 | C10 | C1 | 37.5° | 63.4° |
| C6 | N3 | C10 | H11 | 72.0° | 56.3° |
| C6 | N3 | C7 | H5 | 31.4° | 77.3° |
| C6 | N3 | C7 | H6 | 90.8° | 46.1° |
| N3 | C7 | C8 | H5 | 118.9° | 120.2° |
| N3 | C7 | C8 | H6 | 118.9° | 116.9° |
| N3 | C7 | C8 | C9 | 35.0° | 22.2° |
| C7 | N3 | C10 | C9 | 11.3° | 45.1° |
| C7 | N3 | C10 | C1 | 156.0° | 167.6° |
| C7 | N3 | C10 | H11 | 94.6° | 72.7° |
| N3 | C7 | H5 | H6 | 123.1° | 122.9° |
| N3 | C7 | C8 | H7 | 83.9° | 141.1° |
| N3 | C7 | C8 | H8 | 154.0° | 96.6° |
| C7 | C8 | C9 | H7 | 118.9° | 118.9° |
| C7 | C8 | C9 | H8 | 119.0° | 118.8° |
| C7 | C8 | C9 | C10 | 41.6° | 4.2° |
| C8 | C7 | N3 | C10 | 14.9° | 41.1° |
| C8 | C7 | H5 | H6 | 123.1° | 122.9° |
| C7 | C8 | H7 | H8 | 123.1° | 122.3° |
| C7 | C8 | C9 | H10 | 160.3° | 114.4° |
| C7 | C8 | C9 | H9 | 77.0° | 122.9° |
| C8 | C9 | C10 | H10 | 118.7° | 118.6° |
| C8 | C9 | C10 | H9 | 118.6° | 118.7° |
| C8 | C9 | C10 | C1 | 170.1° | 146.3° |
| C8 | C9 | C10 | N3 | 32.4° | 29.0° |
| C8 | C9 | C10 | H11 | 73.8° | 88.8° |
| C9 | C8 | C7 | H5 | 153.9° | 142.4° |
| C9 | C8 | C7 | H6 | 83.9° | 94.7° |
| C9 | C8 | H7 | H8 | 123.0° | 122.2° |
| C8 | C9 | H10 | H9 | 123.8° | 122.7° |
| C9 | C10 | C1 | N3 | 134.3° | 115.5° |
| C9 | C10 | C1 | H11 | 116.0° | 124.8° |
| C9 | C10 | N3 | H11 | 105.8° | 117.8° |
| C10 | C9 | C8 | H7 | 77.3° | 114.7° |
| C10 | C9 | C8 | H8 | 160.6° | 123.0° |
| C10 | C9 | H10 | H9 | 123.8° | 122.7° |
| C1 | C10 | N3 | H11 | 109.5° | 119.7° |
| C1 | C10 | C9 | H10 | 71.2° | 27.7° |
| C1 | C10 | C9 | H9 | 51.5° | 95.0° |
| C10 | C1 | N1 | H1 | 168.1° | 178.4° |
| C10 | N3 | C7 | H5 | 133.8° | 160.1° |
| C10 | N3 | C7 | H6 | 104.1° | 76.5° |
| N3 | C10 | C9 | H10 | 151.1° | 89.6° |
| N3 | C10 | C9 | H9 | 86.2° | 147.7° |
| H11 | C10 | C9 | H10 | 44.9° | 152.5° |
| H11 | C10 | C9 | H9 | 167.6° | 29.8° |
| H2 | C3 | C4 | H3 | 2.1° | 0.0° |
| H3 | C4 | C5 | H4 | 1.0° | 0.2° |
| H5 | C7 | C8 | H7 | 35.0° | 98.7° |
| H5 | C7 | C8 | H8 | 87.1° | 23.6° |
| H6 | C7 | C8 | H7 | 157.2° | 24.1° |
| H6 | C7 | C8 | H8 | 35.0° | 146.5° |
| H7 | C8 | C9 | H10 | 41.4° | 126.7° |
| H7 | C8 | C9 | H9 | 164.1° | 4.0° |
| H8 | C8 | C9 | H10 | 80.7° | 4.4° |
| H8 | C8 | C9 | H9 | 42.0° | 118.3° |
