A1IUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| CL | C6 | sing | 1.74Å | 1.74Å | |
| C | N | sing | 1.46Å | 1.46Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.38Å | |
| C4 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| O | C3 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C6 | 122.3° | 119.2° |
| C5 | N1 | C4 | 115.9° | 120.8° |
| N1 | C5 | H1 | 118.9° | 120.4° |
| C5 | C6 | CL | 120.2° | 120.7° |
| C5 | C6 | C7 | 118.4° | 118.5° |
| C6 | C5 | H1 | 118.8° | 120.4° |
| N1 | C4 | N | 116.9° | 119.2° |
| N1 | C4 | N2 | 126.0° | 121.6° |
| CL | C6 | C7 | 120.9° | 120.8° |
| C | N | C4 | 120.9° | 120.0° |
| C | N | C1 | 117.0° | 120.0° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.4° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| C6 | C7 | N2 | 121.7° | 119.2° |
| C6 | C7 | H2 | 119.2° | 120.4° |
| N | C4 | N2 | 117.0° | 119.2° |
| C4 | N | C1 | 122.1° | 120.0° |
| C4 | N2 | C7 | 115.8° | 120.8° |
| N | C1 | C3 | 113.9° | 109.5° |
| N | C1 | C2 | 111.7° | 109.5° |
| N | C1 | H6 | 107.1° | 109.5° |
| N2 | C7 | H2 | 119.2° | 120.4° |
| O | C3 | C1 | 113.2° | 109.4° |
| O | C3 | H10 | 108.6° | 109.5° |
| O | C3 | H11 | 108.5° | 109.5° |
| C3 | O | H12 | 109.5° | 114.0° |
| C3 | C1 | C2 | 110.4° | 109.5° |
| C3 | C1 | H6 | 106.6° | 109.5° |
| C1 | C3 | H10 | 108.5° | 109.5° |
| C1 | C3 | H11 | 108.5° | 109.5° |
| C2 | C1 | H6 | 106.7° | 109.4° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.4° | 109.5° |
| C1 | C2 | H9 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H9 | 109.5° | 109.4° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | H1 | 180.0° | 179.9° |
| N1 | C5 | C6 | CL | 173.4° | 180.0° |
| N1 | C5 | C6 | C7 | 1.1° | 0.1° |
| C5 | N1 | C4 | N | 177.5° | 180.0° |
| C5 | N1 | C4 | N2 | 0.5° | 0.0° |
| C6 | C5 | N1 | C4 | 1.2° | 0.1° |
| C5 | C6 | CL | C7 | 172.0° | 179.9° |
| C5 | C6 | C7 | N2 | 0.4° | 0.1° |
| C5 | C6 | C7 | H2 | 179.6° | 180.0° |
| N1 | C4 | N | C | 7.1° | 0.0° |
| N1 | C4 | N | N2 | 177.3° | 180.0° |
| N1 | C4 | N | C1 | 170.5° | 180.0° |
| N1 | C4 | N2 | C7 | 0.2° | 0.0° |
| C4 | N1 | C5 | H1 | 178.8° | 180.0° |
| CL | C6 | C7 | N2 | 172.5° | 180.0° |
| CL | C6 | C5 | H1 | 6.7° | 0.1° |
| CL | C6 | C7 | H2 | 7.4° | 0.0° |
| C | N | C4 | C1 | 177.6° | 180.0° |
| C | N | C4 | N2 | 170.2° | 180.0° |
| C | N | C1 | C3 | 55.9° | 60.0° |
| C | N | C1 | C2 | 70.0° | 60.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| N | C | H3 | H5 | 120.0° | 120.0° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| C | N | C1 | H6 | 173.5° | 180.0° |
| C6 | C7 | N2 | C4 | 0.2° | 0.0° |
| C6 | C7 | N2 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 178.9° | 180.0° |
| N | C4 | N2 | C7 | 176.9° | 180.0° |
| C4 | N | C1 | C3 | 121.8° | 120.0° |
| C4 | N | C1 | C2 | 112.3° | 120.0° |
| C4 | N | C | H3 | 180.0° | 90.0° |
| C4 | N | C | H4 | 60.0° | 150.0° |
| C4 | N | C | H5 | 60.0° | 30.0° |
| C4 | N | C1 | H6 | 4.2° | 0.0° |
| N2 | C4 | N | C1 | 12.2° | 0.0° |
| C4 | N2 | C7 | H2 | 179.8° | 180.0° |
| N | C1 | C3 | O | 42.1° | 65.0° |
| N | C1 | C3 | C2 | 126.6° | 120.0° |
| N | C1 | C3 | H6 | 117.9° | 120.0° |
| N | C1 | C2 | H6 | 116.8° | 120.0° |
| C1 | N | C | H3 | 2.3° | 90.0° |
| C1 | N | C | H4 | 122.3° | 30.0° |
| C1 | N | C | H5 | 117.7° | 150.0° |
| N | C1 | C2 | H7 | 180.0° | 180.0° |
| N | C1 | C2 | H8 | 60.0° | 60.0° |
| N | C1 | C2 | H9 | 60.0° | 60.0° |
| N | C1 | C3 | H10 | 78.5° | 55.0° |
| N | C1 | C3 | H11 | 162.6° | 175.0° |
| O | C3 | C1 | H10 | 120.6° | 120.0° |
| O | C3 | C1 | H11 | 120.5° | 120.0° |
| O | C3 | C1 | C2 | 168.7° | 55.0° |
| O | C3 | C1 | H6 | 75.8° | 174.9° |
| O | C3 | H10 | H11 | 118.3° | 120.0° |
| C3 | C1 | C2 | H6 | 115.4° | 120.0° |
| C3 | C1 | C2 | H7 | 52.2° | 60.0° |
| C3 | C1 | C2 | H8 | 172.2° | 180.0° |
| C3 | C1 | C2 | H9 | 67.8° | 60.0° |
| C1 | C3 | H10 | H11 | 118.3° | 120.0° |
| C1 | C3 | O | H12 | 180.0° | 180.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H7 | H9 | 120.0° | 120.0° |
| C1 | C2 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | C3 | H10 | 48.1° | 175.0° |
| C2 | C1 | C3 | H11 | 70.8° | 65.0° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
| H6 | C1 | C2 | H7 | 63.2° | 60.0° |
| H6 | C1 | C2 | H8 | 56.8° | 60.0° |
| H6 | C1 | C2 | H9 | 176.8° | 180.0° |
| H6 | C1 | C3 | H10 | 163.6° | 65.1° |
| H6 | C1 | C3 | H11 | 44.7° | 55.0° |
| H7 | C2 | H8 | H9 | 120.0° | 120.0° |
| H10 | C3 | O | H12 | 59.4° | 60.0° |
| H11 | C3 | O | H12 | 59.4° | 60.1° |
