A1CW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.50Å | 1.51Å | |
| N1 | C10 | sing | 1.33Å | 1.35Å | |
| C10 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.1° | 119.6° |
| CL1 | C1 | N2 | 116.0° | 119.6° |
| C1 | C2 | C3 | 116.8° | 119.1° |
| C2 | C1 | N2 | 124.9° | 120.8° |
| C1 | C2 | H1 | 121.6° | 120.5° |
| C2 | C3 | C4 | 120.5° | 118.4° |
| C3 | C2 | H1 | 121.6° | 120.4° |
| C2 | C3 | H2 | 119.8° | 120.8° |
| C3 | C4 | C5 | 121.9° | 120.4° |
| C3 | C4 | C11 | 116.8° | 119.2° |
| C4 | C3 | H2 | 119.7° | 120.8° |
| C4 | C5 | N1 | 114.0° | 109.5° |
| C5 | C4 | C11 | 121.2° | 120.4° |
| C4 | C5 | H3 | 108.3° | 109.5° |
| C4 | C5 | H4 | 108.3° | 109.5° |
| C5 | N1 | C6 | 116.2° | 118.0° |
| C5 | N1 | C10 | 119.0° | 117.9° |
| N1 | C5 | H3 | 108.3° | 109.4° |
| N1 | C5 | H4 | 108.3° | 109.4° |
| N1 | C6 | C7 | 111.6° | 110.5° |
| C6 | N1 | C10 | 124.7° | 124.1° |
| N1 | C6 | H5 | 108.9° | 109.2° |
| N1 | C6 | H6 | 108.9° | 109.3° |
| C6 | C7 | C8 | 110.7° | 108.5° |
| C7 | C6 | H5 | 109.0° | 109.3° |
| C7 | C6 | H6 | 109.0° | 109.3° |
| C6 | C7 | H7 | 109.1° | 109.7° |
| C6 | C7 | H8 | 109.1° | 109.6° |
| C7 | C8 | C9 | 109.9° | 108.4° |
| C8 | C7 | H7 | 109.2° | 109.7° |
| C8 | C7 | H8 | 109.2° | 109.7° |
| C7 | C8 | H10 | 109.4° | 109.6° |
| C7 | C8 | H9 | 109.3° | 109.6° |
| C8 | C9 | C10 | 113.5° | 109.9° |
| C9 | C8 | H10 | 109.4° | 109.9° |
| C9 | C8 | H9 | 109.4° | 109.6° |
| C8 | C9 | H11 | 108.5° | 109.4° |
| C8 | C9 | H12 | 108.5° | 109.3° |
| C9 | C10 | N1 | 118.8° | 123.5° |
| C9 | C10 | O1 | 119.9° | 118.3° |
| C10 | C9 | H11 | 108.4° | 109.4° |
| C10 | C9 | H12 | 108.4° | 109.4° |
| N1 | C10 | O1 | 121.3° | 118.2° |
| C4 | C11 | N2 | 123.3° | 120.8° |
| C4 | C11 | H13 | 118.4° | 119.6° |
| C11 | N2 | C1 | 117.6° | 121.7° |
| N2 | C11 | H13 | 118.3° | 119.6° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.2° |
| H7 | C7 | H8 | 109.5° | 109.7° |
| H10 | C8 | H9 | 109.5° | 109.7° |
| H11 | C9 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | N2 | 179.6° | 179.8° |
| CL1 | C1 | C2 | C3 | 179.8° | 179.8° |
| CL1 | C1 | N2 | C11 | 179.9° | 179.7° |
| CL1 | C1 | C2 | H1 | 0.2° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | N2 | C11 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | C11 | 0.1° | 0.0° |
| C3 | C2 | C1 | N2 | 0.2° | 0.0° |
| C3 | C4 | C5 | C11 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 96.5° | 90.0° |
| C3 | C4 | C11 | N2 | 0.0° | 0.0° |
| C3 | C4 | C11 | H13 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 142.8° | 150.1° |
| C3 | C4 | C5 | H4 | 24.1° | 30.0° |
| C4 | C5 | N1 | H3 | 120.7° | 120.0° |
| C4 | C5 | N1 | H4 | 120.7° | 120.0° |
| C4 | C5 | N1 | C6 | 76.4° | 90.0° |
| C4 | C5 | N1 | C10 | 104.8° | 90.0° |
| C5 | C4 | C11 | N2 | 179.9° | 180.0° |
| C5 | C4 | C11 | H13 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 0.2° | 0.0° |
| C4 | C5 | H3 | H4 | 117.9° | 120.1° |
| C5 | N1 | C6 | C10 | 178.7° | 179.9° |
| C5 | N1 | C6 | C7 | 166.2° | 160.9° |
| C5 | N1 | C10 | C9 | 178.8° | 178.0° |
| C5 | N1 | C10 | O1 | 0.1° | 2.3° |
| N1 | C5 | C4 | C11 | 83.6° | 90.0° |
| N1 | C5 | H3 | H4 | 117.9° | 120.0° |
| C5 | N1 | C6 | H5 | 73.5° | 40.6° |
| C5 | N1 | C6 | H6 | 45.8° | 78.8° |
| N1 | C6 | C7 | H5 | 120.3° | 120.2° |
| N1 | C6 | C7 | H6 | 120.3° | 120.3° |
| N1 | C6 | C7 | C8 | 47.1° | 50.9° |
| C6 | N1 | C10 | C9 | 0.1° | 1.9° |
| C6 | N1 | C10 | O1 | 178.8° | 177.8° |
| C6 | N1 | C5 | H3 | 162.9° | 30.0° |
| C6 | N1 | C5 | H4 | 44.2° | 150.0° |
| N1 | C6 | H5 | H6 | 119.0° | 119.4° |
| N1 | C6 | C7 | H7 | 167.3° | 170.7° |
| N1 | C6 | C7 | H8 | 73.1° | 68.9° |
| C6 | C7 | C8 | H7 | 120.2° | 119.8° |
| C6 | C7 | C8 | H8 | 120.2° | 119.7° |
| C6 | C7 | C8 | C9 | 64.2° | 67.6° |
| C7 | C6 | N1 | C10 | 15.2° | 19.0° |
| C7 | C6 | H5 | H6 | 119.0° | 119.5° |
| C6 | C7 | H7 | H8 | 119.4° | 120.4° |
| C6 | C7 | C8 | H10 | 55.9° | 52.3° |
| C6 | C7 | C8 | H9 | 175.8° | 172.8° |
| C7 | C8 | C9 | H10 | 120.1° | 119.8° |
| C7 | C8 | C9 | H9 | 120.0° | 119.6° |
| C7 | C8 | C9 | C10 | 48.1° | 48.9° |
| C8 | C7 | C6 | H5 | 73.2° | 171.1° |
| C8 | C7 | C6 | H6 | 167.4° | 69.4° |
| C8 | C7 | H7 | H8 | 119.4° | 120.5° |
| C7 | C8 | H10 | H9 | 119.8° | 120.5° |
| C7 | C8 | C9 | H11 | 168.7° | 71.3° |
| C7 | C8 | C9 | H12 | 72.5° | 169.0° |
| C8 | C9 | C10 | H11 | 120.6° | 120.2° |
| C8 | C9 | C10 | H12 | 120.6° | 120.0° |
| C8 | C9 | C10 | N1 | 16.3° | 17.3° |
| C8 | C9 | C10 | O1 | 162.7° | 162.4° |
| C9 | C8 | C7 | H7 | 175.6° | 172.5° |
| C9 | C8 | C7 | H8 | 56.0° | 52.0° |
| C9 | C8 | H10 | H9 | 119.8° | 120.5° |
| C8 | C9 | H11 | H12 | 118.2° | 119.7° |
| C9 | C10 | N1 | O1 | 178.9° | 179.7° |
| C10 | C9 | C8 | H10 | 72.0° | 70.9° |
| C10 | C9 | C8 | H9 | 168.1° | 168.5° |
| C10 | C9 | H11 | H12 | 118.1° | 119.8° |
| C10 | N1 | C5 | H3 | 15.9° | 150.0° |
| C10 | N1 | C5 | H4 | 134.5° | 30.0° |
| C10 | N1 | C6 | H5 | 105.2° | 139.3° |
| C10 | N1 | C6 | H6 | 135.5° | 101.3° |
| N1 | C10 | C9 | H11 | 136.9° | 102.8° |
| N1 | C10 | C9 | H12 | 104.4° | 137.4° |
| O1 | C10 | C9 | H11 | 42.1° | 77.5° |
| O1 | C10 | C9 | H12 | 76.7° | 42.3° |
| C4 | C11 | N2 | H13 | 180.0° | 179.9° |
| C4 | C11 | N2 | C1 | 0.2° | 0.1° |
| C11 | C4 | C3 | H2 | 179.9° | 180.0° |
| C11 | C4 | C5 | H3 | 37.1° | 30.0° |
| C11 | C4 | C5 | H4 | 155.8° | 150.1° |
| C1 | N2 | C11 | H13 | 179.8° | 180.0° |
| N2 | C1 | C2 | H1 | 179.8° | 179.9° |
| H1 | C2 | C3 | H2 | 0.0° | 0.1° |
| H5 | C6 | C7 | H7 | 47.0° | 69.1° |
| H5 | C6 | C7 | H8 | 166.6° | 51.4° |
| H6 | C6 | C7 | H7 | 72.4° | 50.4° |
| H6 | C6 | C7 | H8 | 47.3° | 170.9° |
| H7 | C7 | C8 | H10 | 64.3° | 67.5° |
| H7 | C7 | C8 | H9 | 55.6° | 53.0° |
| H8 | C7 | C8 | H10 | 176.0° | 171.9° |
| H8 | C7 | C8 | H9 | 64.1° | 67.5° |
| H10 | C8 | C9 | H11 | 48.6° | 168.9° |
| H10 | C8 | C9 | H12 | 167.4° | 49.2° |
| H9 | C8 | C9 | H11 | 71.3° | 48.3° |
| H9 | C8 | C9 | H12 | 47.5° | 71.4° |
