SQ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.19Å | |
| C5 | C6 | sing | 1.49Å | 1.53Å | |
| C5 | N1 | doub | 1.30Å | 1.48Å | |
| C6 | N | sing | 1.35Å | 1.43Å | |
| N1 | C4 | sing | 1.34Å | 1.40Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| N | C4 | sing | 1.34Å | 1.43Å | |
| N | C3 | sing | 1.40Å | 1.42Å | |
| C1 | C | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C3 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| C | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C5 | 127.6° | 127.4° |
| O1 | C6 | N | 124.7° | 127.4° |
| C6 | C5 | N1 | 102.3° | 106.3° |
| C5 | C6 | N | 107.7° | 105.3° |
| C6 | C5 | H1 | 128.9° | 126.9° |
| C5 | N1 | C4 | 112.4° | 109.8° |
| N1 | C5 | H1 | 128.9° | 126.9° |
| C6 | N | C4 | 110.4° | 107.8° |
| C6 | N | C3 | 126.1° | 126.1° |
| N1 | C4 | N | 107.3° | 110.9° |
| N1 | C4 | O | 127.0° | 124.6° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | C | 117.9° | 120.1° |
| C2 | C1 | H4 | 121.0° | 120.0° |
| C1 | C2 | H5 | 120.2° | 120.1° |
| C2 | C3 | N | 117.8° | 120.1° |
| C2 | C3 | C7 | 121.8° | 119.9° |
| C3 | C2 | H5 | 120.2° | 120.0° |
| C4 | N | C3 | 123.5° | 126.1° |
| N | C4 | O | 125.8° | 124.5° |
| N | C3 | C7 | 120.2° | 120.1° |
| C1 | C | CL | 117.1° | 119.9° |
| C1 | C | C8 | 123.6° | 120.1° |
| C | C1 | H4 | 121.1° | 120.0° |
| C3 | C7 | C8 | 118.4° | 120.0° |
| C3 | C7 | H2 | 120.8° | 120.0° |
| CL | C | C8 | 119.2° | 120.0° |
| C | C8 | C7 | 118.5° | 120.1° |
| C | C8 | H3 | 120.7° | 119.9° |
| C8 | C7 | H2 | 120.8° | 120.0° |
| C7 | C8 | H3 | 120.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C5 | N | 179.4° | 180.0° |
| O1 | C6 | C5 | N1 | 178.0° | 180.0° |
| O1 | C6 | N | C4 | 178.1° | 180.0° |
| O1 | C6 | N | C3 | 0.4° | 0.0° |
| O1 | C6 | C5 | H1 | 2.1° | 0.0° |
| C6 | C5 | N1 | H1 | 180.0° | 180.0° |
| C6 | C5 | N1 | C4 | 1.1° | 0.1° |
| C5 | C6 | N | C4 | 1.3° | 0.0° |
| C5 | C6 | N | C3 | 179.9° | 180.0° |
| N1 | C5 | C6 | N | 1.4° | 0.0° |
| C5 | N1 | C4 | N | 0.4° | 0.0° |
| C5 | N1 | C4 | O | 179.8° | 180.0° |
| C6 | N | C4 | N1 | 0.6° | 0.0° |
| C6 | N | C3 | C2 | 45.5° | 180.0° |
| C6 | N | C4 | C3 | 178.6° | 180.0° |
| C6 | N | C4 | O | 179.2° | 180.0° |
| C6 | N | C3 | C7 | 137.4° | 0.5° |
| N | C6 | C5 | H1 | 178.5° | 180.0° |
| N1 | C4 | N | O | 179.8° | 180.0° |
| N1 | C4 | N | C3 | 179.2° | 180.0° |
| C4 | N1 | C5 | H1 | 178.8° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | N | 175.9° | 180.0° |
| C2 | C1 | C | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 1.1° | 0.5° |
| C2 | C1 | C | CL | 175.5° | 180.0° |
| C2 | C1 | C | C8 | 1.4° | 0.0° |
| C2 | C3 | N | C4 | 132.9° | 0.0° |
| C2 | C3 | N | C7 | 177.1° | 179.5° |
| C3 | C2 | C1 | C | 0.2° | 0.2° |
| C2 | C3 | C7 | C8 | 1.3° | 0.5° |
| C2 | C3 | C7 | H2 | 178.7° | 179.8° |
| C3 | C2 | C1 | H4 | 179.8° | 179.8° |
| C4 | N | C3 | C7 | 44.2° | 179.5° |
| C3 | N | C4 | O | 0.6° | 0.0° |
| N | C3 | C7 | C8 | 175.7° | 180.0° |
| N | C3 | C7 | H2 | 4.3° | 0.3° |
| N | C3 | C2 | H5 | 4.1° | 0.2° |
| C1 | C | CL | C8 | 177.1° | 179.9° |
| C1 | C | C8 | C7 | 1.3° | 0.1° |
| C1 | C | C8 | H3 | 178.7° | 180.0° |
| C | C1 | C2 | H5 | 179.8° | 180.0° |
| C3 | C7 | C8 | C | 0.1° | 0.3° |
| C3 | C7 | C8 | H2 | 180.0° | 179.6° |
| C3 | C7 | C8 | H3 | 179.9° | 179.8° |
| C7 | C3 | C2 | H5 | 178.8° | 179.7° |
| CL | C | C8 | C7 | 175.6° | 180.0° |
| CL | C | C8 | H3 | 4.4° | 0.1° |
| CL | C | C1 | H4 | 4.5° | 0.1° |
| C | C8 | C7 | H3 | 180.0° | 179.9° |
| C | C8 | C7 | H2 | 179.9° | 180.0° |
| C8 | C | C1 | H4 | 178.5° | 180.0° |
| H2 | C7 | C8 | H3 | 0.1° | 0.2° |
| H4 | C1 | C2 | H5 | 0.2° | 0.0° |
