A1BQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.35Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.43Å | |
| O1 | C7 | doub | 1.21Å | 1.16Å | |
| C7 | C8 | sing | 1.50Å | 1.50Å | |
| C8 | O2 | doub | 1.21Å | 1.25Å | |
| N | C8 | sing | 1.34Å | 1.40Å | |
| C5 | N | sing | 1.39Å | 1.39Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O | C1 | C2 | 125.1° | 120.3° |
| O | C1 | C6 | 114.4° | 120.2° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | C6 | 120.5° | 119.5° |
| C1 | C2 | H3 | 119.8° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.8° |
| C3 | C2 | H3 | 119.8° | 120.0° |
| C2 | C3 | H4 | 120.2° | 119.6° |
| C3 | C4 | CL | 119.4° | 119.8° |
| C3 | C4 | C5 | 120.7° | 120.3° |
| C4 | C3 | H4 | 120.2° | 119.6° |
| CL | C4 | C5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.7° | 119.1° |
| C4 | C5 | N | 130.3° | 131.4° |
| C5 | C6 | C1 | 118.0° | 120.3° |
| C5 | C6 | C7 | 107.3° | 106.7° |
| C6 | C5 | N | 108.9° | 109.6° |
| C1 | C6 | C7 | 134.4° | 133.1° |
| C6 | C7 | O1 | 124.4° | 127.5° |
| C6 | C7 | C8 | 107.8° | 104.9° |
| O1 | C7 | C8 | 127.3° | 127.6° |
| C7 | C8 | O2 | 125.9° | 126.2° |
| C7 | C8 | N | 103.6° | 107.5° |
| O2 | C8 | N | 130.4° | 126.2° |
| C8 | N | C5 | 112.4° | 111.4° |
| C8 | N | H5 | 123.8° | 124.3° |
| C5 | N | H5 | 123.8° | 124.3° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 14.7° | 0.0° |
| C | O | C1 | C6 | 164.5° | 179.9° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.1° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.1° | 179.9° |
| O | C1 | C2 | C3 | 176.7° | 180.0° |
| O | C1 | C6 | C5 | 177.1° | 179.9° |
| O | C1 | C6 | C7 | 8.6° | 0.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H | 60.0° | 180.0° |
| O | C1 | C2 | H3 | 3.3° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C6 | C5 | 2.1° | 0.0° |
| C2 | C1 | C6 | C7 | 172.2° | 180.0° |
| C1 | C2 | C3 | H4 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL | 178.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 2.5° | 0.0° |
| C3 | C4 | CL | C5 | 178.4° | 179.7° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | N | 174.7° | 180.0° |
| C4 | C3 | C2 | H3 | 178.8° | 180.0° |
| CL | C4 | C5 | C6 | 179.1° | 179.7° |
| CL | C4 | C5 | N | 3.7° | 0.3° |
| CL | C4 | C3 | H4 | 1.2° | 0.3° |
| C4 | C5 | C6 | N | 176.3° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C4 | C5 | C6 | C7 | 175.2° | 180.0° |
| C4 | C5 | N | C8 | 175.9° | 180.0° |
| C4 | C5 | N | H5 | 4.1° | 0.1° |
| C5 | C4 | C3 | H4 | 179.6° | 180.0° |
| C5 | C6 | C1 | C7 | 174.3° | 180.0° |
| C5 | C6 | C7 | O1 | 170.8° | 179.9° |
| C5 | C6 | C7 | C8 | 1.8° | 0.0° |
| C6 | C5 | N | C8 | 0.0° | 0.0° |
| C6 | C5 | N | H5 | 180.0° | 180.0° |
| C1 | C6 | C7 | O1 | 3.9° | 0.1° |
| C1 | C6 | C7 | C8 | 176.5° | 180.0° |
| C1 | C6 | C5 | N | 176.8° | 180.0° |
| C6 | C1 | C2 | H3 | 177.5° | 180.0° |
| C6 | C7 | O1 | C8 | 171.1° | 179.9° |
| C6 | C7 | C8 | O2 | 174.2° | 180.0° |
| C6 | C7 | C8 | N | 1.8° | 0.0° |
| C7 | C6 | C5 | N | 1.1° | 0.0° |
| O1 | C7 | C8 | O2 | 13.5° | 0.1° |
| O1 | C7 | C8 | N | 170.6° | 180.0° |
| C7 | C8 | O2 | N | 174.9° | 179.9° |
| C7 | C8 | N | C5 | 1.1° | 0.1° |
| C7 | C8 | N | H5 | 178.9° | 180.0° |
| O2 | C8 | N | C5 | 174.6° | 180.0° |
| O2 | C8 | N | H5 | 5.4° | 0.1° |
| C8 | N | C5 | H5 | 180.0° | 179.9° |
| H1 | C | H2 | H | 120.0° | 119.9° |
| H3 | C2 | C3 | H4 | 1.2° | 0.0° |
