SQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.45Å | 1.41Å | |
| O1 | C | sing | 1.34Å | 1.35Å | |
| BR | C7 | sing | 1.89Å | 1.94Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| N | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C | O | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C | 117.0° | 117.0° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.4° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C | C2 | 114.9° | 120.0° |
| O1 | C | O | 119.5° | 120.0° |
| BR | C7 | C8 | 116.8° | 120.0° |
| BR | C7 | C6 | 119.9° | 120.0° |
| C13 | C14 | C10 | 118.4° | 119.1° |
| C14 | C13 | N | 124.1° | 120.7° |
| C14 | C13 | H4 | 118.0° | 119.6° |
| C13 | C14 | H10 | 120.8° | 120.4° |
| C14 | C10 | C2 | 120.4° | 120.8° |
| C14 | C10 | C11 | 119.0° | 118.5° |
| C10 | C14 | H10 | 120.8° | 120.4° |
| C13 | N | C12 | 116.6° | 121.8° |
| N | C13 | H4 | 118.0° | 119.7° |
| C9 | C8 | C7 | 118.7° | 120.0° |
| C8 | C9 | C4 | 120.3° | 120.0° |
| C9 | C8 | H3 | 120.6° | 120.0° |
| C8 | C9 | H14 | 119.9° | 120.0° |
| C8 | C7 | C6 | 123.1° | 120.0° |
| C7 | C8 | H3 | 120.7° | 120.0° |
| C9 | C4 | C3 | 118.3° | 120.0° |
| C9 | C4 | C5 | 120.2° | 120.0° |
| C4 | C9 | H14 | 119.8° | 120.0° |
| C7 | C6 | C5 | 117.7° | 119.9° |
| C7 | C6 | H2 | 121.1° | 120.0° |
| C10 | C2 | C | 105.1° | 109.5° |
| C10 | C2 | C3 | 112.2° | 109.5° |
| C2 | C10 | C11 | 120.6° | 120.8° |
| C10 | C2 | H11 | 108.9° | 109.5° |
| C | C2 | C3 | 113.2° | 109.4° |
| C2 | C | O | 125.5° | 120.0° |
| C | C2 | H11 | 108.8° | 109.4° |
| C2 | C3 | C4 | 110.7° | 109.5° |
| C3 | C2 | H11 | 108.4° | 109.5° |
| C2 | C3 | H12 | 109.1° | 109.5° |
| C2 | C3 | H13 | 109.2° | 109.5° |
| N | C12 | C11 | 123.5° | 120.7° |
| N | C12 | H9 | 118.3° | 119.7° |
| C10 | C11 | C12 | 118.5° | 119.1° |
| C10 | C11 | H8 | 120.7° | 120.4° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| C4 | C3 | H12 | 109.2° | 109.5° |
| C4 | C3 | H13 | 109.1° | 109.4° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H1 | 120.0° | 119.9° |
| C12 | C11 | H8 | 120.8° | 120.4° |
| C11 | C12 | H9 | 118.3° | 119.6° |
| C6 | C5 | H1 | 120.0° | 120.0° |
| C5 | C6 | H2 | 121.2° | 120.0° |
| H5 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C | C2 | 179.9° | 180.0° |
| C1 | O1 | C | O | 0.0° | 0.1° |
| O1 | C1 | H5 | H6 | 120.0° | 119.9° |
| O1 | C1 | H5 | H7 | 120.0° | 120.0° |
| O1 | C1 | H6 | H7 | 120.0° | 120.0° |
| O1 | C | C2 | C10 | 89.8° | 180.0° |
| O1 | C | C2 | O | 179.8° | 179.9° |
| O1 | C | C2 | C3 | 147.3° | 60.0° |
| C | O1 | C1 | H5 | 180.0° | 59.9° |
| C | O1 | C1 | H6 | 60.0° | 60.0° |
| C | O1 | C1 | H7 | 60.0° | 180.0° |
| O1 | C | C2 | H11 | 26.7° | 59.9° |
| BR | C7 | C8 | C9 | 173.2° | 179.8° |
| BR | C7 | C8 | C6 | 175.3° | 180.0° |
| BR | C7 | C6 | C5 | 172.9° | 180.0° |
| BR | C7 | C6 | H2 | 7.1° | 0.0° |
| BR | C7 | C8 | H3 | 6.8° | 0.3° |
| C13 | C14 | C10 | H10 | 180.0° | 180.0° |
| C14 | C13 | N | H4 | 180.0° | 180.0° |
| C13 | C14 | C10 | C2 | 176.7° | 179.7° |
| C14 | C13 | N | C12 | 0.5° | 0.0° |
| C13 | C14 | C10 | C11 | 0.8° | 0.0° |
| C10 | C14 | C13 | N | 0.1° | 0.0° |
| C14 | C10 | C2 | C11 | 177.5° | 179.7° |
| C14 | C10 | C2 | C | 135.1° | 59.7° |
| C14 | C10 | C2 | C3 | 101.5° | 60.3° |
| C14 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C14 | C13 | H4 | 179.9° | 180.0° |
| C14 | C10 | C11 | H8 | 179.2° | 180.0° |
| C14 | C10 | C2 | H11 | 18.6° | 179.7° |
| C13 | N | C12 | C11 | 0.5° | 0.0° |
| C13 | N | C12 | H9 | 179.5° | 180.0° |
| N | C13 | C14 | H10 | 179.8° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.5° |
| C8 | C9 | C4 | H14 | 180.0° | 179.6° |
| C9 | C8 | C7 | C6 | 2.1° | 0.2° |
| C8 | C9 | C4 | C3 | 177.5° | 179.8° |
| C8 | C9 | C4 | C5 | 1.4° | 0.5° |
| C7 | C8 | C9 | C4 | 0.2° | 0.4° |
| C8 | C7 | C6 | C5 | 2.3° | 0.0° |
| C8 | C7 | C6 | H2 | 177.7° | 180.0° |
| C7 | C8 | C9 | H14 | 179.8° | 180.0° |
| C9 | C4 | C3 | C2 | 70.1° | 89.8° |
| C9 | C4 | C3 | C5 | 178.9° | 179.7° |
| C9 | C4 | C5 | C6 | 1.2° | 0.3° |
| C9 | C4 | C5 | H1 | 178.9° | 179.8° |
| C4 | C9 | C8 | H3 | 179.8° | 180.0° |
| C9 | C4 | C3 | H12 | 169.7° | 30.2° |
| C9 | C4 | C3 | H13 | 50.1° | 150.2° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.3° | 180.0° |
| C6 | C7 | C8 | H3 | 177.9° | 179.8° |
| C10 | C2 | C | C3 | 122.8° | 120.0° |
| C10 | C2 | C | H11 | 116.6° | 120.0° |
| C10 | C2 | C3 | H11 | 120.4° | 120.0° |
| C10 | C2 | C | O | 90.0° | 0.0° |
| C10 | C2 | C3 | C4 | 74.4° | 175.0° |
| C2 | C10 | C11 | C12 | 176.6° | 179.7° |
| C2 | C10 | C11 | H8 | 3.3° | 0.2° |
| C2 | C10 | C14 | H10 | 3.4° | 0.3° |
| C10 | C2 | C3 | H12 | 45.8° | 65.0° |
| C10 | C2 | C3 | H13 | 165.4° | 55.0° |
| C | C2 | C3 | H11 | 120.8° | 120.0° |
| C | C2 | C10 | C11 | 42.4° | 120.0° |
| C | C2 | C3 | C4 | 166.8° | 65.0° |
| C | C2 | C3 | H12 | 73.0° | 55.0° |
| C | C2 | C3 | H13 | 46.6° | 175.0° |
| C3 | C2 | C10 | C11 | 81.0° | 120.0° |
| C3 | C2 | C | O | 32.8° | 120.0° |
| C2 | C3 | C4 | H12 | 120.2° | 120.0° |
| C2 | C3 | C4 | H13 | 120.2° | 120.0° |
| C2 | C3 | C4 | C5 | 108.8° | 90.0° |
| C2 | C3 | H12 | H13 | 119.4° | 120.0° |
| N | C12 | C11 | C10 | 0.2° | 0.0° |
| N | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | N | C13 | H4 | 179.5° | 180.0° |
| N | C12 | C11 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| C11 | C10 | C14 | H10 | 179.1° | 180.0° |
| C11 | C10 | C2 | H11 | 158.9° | 0.0° |
| O | C | C2 | H11 | 153.4° | 120.0° |
| C3 | C4 | C5 | C6 | 177.7° | 180.0° |
| C3 | C4 | C5 | H1 | 2.3° | 0.0° |
| C4 | C3 | C2 | H11 | 46.0° | 55.0° |
| C4 | C3 | H12 | H13 | 119.4° | 120.0° |
| C3 | C4 | C9 | H14 | 2.5° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.4° | 180.0° |
| C5 | C4 | C3 | H12 | 11.4° | 150.0° |
| C5 | C4 | C3 | H13 | 131.0° | 30.0° |
| C5 | C4 | C9 | H14 | 178.6° | 180.0° |
| H1 | C5 | C6 | H2 | 0.7° | 0.0° |
| H3 | C8 | C9 | H14 | 0.2° | 0.5° |
| H4 | C13 | C14 | H10 | 0.2° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.0° |
| H11 | C2 | C3 | H12 | 166.1° | 175.0° |
| H11 | C2 | C3 | H13 | 74.2° | 65.0° |
