SQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | N1 | trip | 1.14Å | 1.16Å | |
| C6 | N | sing | 1.35Å | 1.40Å | |
| C6 | O | doub | 1.21Å | 1.21Å | |
| N | C5 | sing | 1.40Å | 1.43Å | |
| C | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| F1 | C9 | sing | 1.40Å | 1.34Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| C9 | F | sing | 1.40Å | 1.31Å | |
| C9 | O1 | sing | 1.43Å | 1.38Å | |
| C9 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 112.2° | 109.5° |
| C7 | C8 | N1 | 178.9° | 180.0° |
| C8 | C7 | H2 | 108.8° | 109.5° |
| C8 | C7 | H3 | 108.8° | 109.5° |
| C7 | C6 | N | 115.9° | 120.0° |
| C7 | C6 | O | 119.8° | 120.0° |
| C6 | C7 | H2 | 108.8° | 109.5° |
| C6 | C7 | H3 | 108.8° | 109.4° |
| N | C6 | O | 124.3° | 120.0° |
| C6 | N | C5 | 127.5° | 120.0° |
| C6 | N | H4 | 116.2° | 120.0° |
| N | C5 | C | 115.4° | 120.0° |
| N | C5 | C4 | 124.3° | 120.0° |
| C5 | N | H4 | 116.2° | 120.0° |
| C5 | C | C1 | 120.3° | 120.0° |
| C | C5 | C4 | 120.2° | 120.0° |
| C5 | C | H5 | 119.9° | 120.0° |
| C | C1 | C2 | 119.0° | 120.0° |
| C1 | C | H5 | 119.9° | 120.0° |
| C | C1 | H6 | 120.5° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H1 | 120.2° | 120.1° |
| F1 | C9 | F | 108.6° | 109.5° |
| F1 | C9 | O1 | 112.6° | 109.4° |
| F1 | C9 | F2 | 108.8° | 109.4° |
| C1 | C2 | C3 | 122.4° | 120.1° |
| C1 | C2 | O1 | 117.3° | 120.0° |
| C2 | C1 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | 118.4° | 120.0° |
| C3 | C4 | H1 | 120.1° | 119.9° |
| C4 | C3 | H7 | 120.8° | 120.0° |
| C3 | C2 | O1 | 120.2° | 119.9° |
| C2 | C3 | H7 | 120.8° | 120.0° |
| C2 | O1 | C9 | 115.8° | 117.0° |
| F | C9 | O1 | 111.0° | 109.5° |
| F | C9 | F2 | 107.8° | 109.5° |
| O1 | C9 | F2 | 107.9° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H2 | 120.4° | 120.0° |
| C8 | C7 | C6 | H3 | 120.4° | 120.0° |
| C8 | C7 | C6 | N | 161.3° | 180.0° |
| C8 | C7 | C6 | O | 18.1° | 0.0° |
| C8 | C7 | H2 | H3 | 118.8° | 120.0° |
| C6 | C7 | C8 | N1 | 102.1° | 98.7° |
| C7 | C6 | N | O | 179.3° | 179.9° |
| C7 | C6 | N | C5 | 178.9° | 174.7° |
| C6 | C7 | H2 | H3 | 118.8° | 120.0° |
| C7 | C6 | N | H4 | 1.1° | 5.3° |
| N1 | C8 | C7 | H2 | 137.5° | 21.3° |
| N1 | C8 | C7 | H3 | 18.3° | 141.3° |
| C6 | N | C5 | H4 | 180.0° | 180.0° |
| C6 | N | C5 | C | 173.1° | 146.6° |
| C6 | N | C5 | C4 | 7.0° | 33.3° |
| N | C6 | C7 | H2 | 40.9° | 60.0° |
| N | C6 | C7 | H3 | 78.3° | 60.0° |
| O | C6 | N | C5 | 1.8° | 5.2° |
| O | C6 | C7 | H2 | 138.4° | 120.0° |
| O | C6 | C7 | H3 | 102.3° | 120.0° |
| O | C6 | N | H4 | 178.2° | 174.8° |
| N | C5 | C | C4 | 179.9° | 179.9° |
| N | C5 | C | C1 | 179.5° | 180.0° |
| N | C5 | C4 | C3 | 179.1° | 179.9° |
| N | C5 | C4 | H1 | 0.9° | 0.2° |
| N | C5 | C | H5 | 0.5° | 0.1° |
| C5 | C | C1 | H5 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.6° | 0.0° |
| C | C5 | C4 | C3 | 0.8° | 0.0° |
| C | C5 | C4 | H1 | 179.2° | 179.7° |
| C | C5 | N | H4 | 6.9° | 33.4° |
| C5 | C | C1 | H6 | 179.4° | 180.0° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C | C1 | C2 | H6 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.1° |
| C | C1 | C2 | O1 | 175.9° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | N | H4 | 173.0° | 146.7° |
| C4 | C5 | C | H5 | 179.6° | 180.0° |
| C5 | C4 | C3 | H7 | 179.8° | 179.8° |
| F1 | C9 | O1 | C2 | 52.4° | 60.1° |
| F1 | C9 | F | O1 | 124.3° | 120.0° |
| F1 | C9 | F | F2 | 117.7° | 120.0° |
| F1 | C9 | O1 | F2 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | O1 | 177.0° | 179.9° |
| C1 | C2 | O1 | C9 | 101.8° | 180.0° |
| C2 | C1 | C | H5 | 179.4° | 179.9° |
| C1 | C2 | C3 | H7 | 179.2° | 179.8° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 176.2° | 180.0° |
| C3 | C2 | O1 | C9 | 81.1° | 0.1° |
| C2 | C3 | C4 | H1 | 179.8° | 179.8° |
| C3 | C2 | C1 | H6 | 178.8° | 179.9° |
| C2 | O1 | C9 | F | 69.6° | 59.9° |
| C2 | O1 | C9 | F2 | 172.4° | 180.0° |
| O1 | C2 | C1 | H6 | 4.1° | 0.0° |
| O1 | C2 | C3 | H7 | 3.8° | 0.2° |
| F | C9 | O1 | F2 | 118.0° | 120.0° |
| H1 | C4 | C3 | H7 | 0.2° | 0.1° |
| H5 | C | C1 | H6 | 0.6° | 0.1° |
