FQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| SE9 | C10 | sing | 1.96Å | 1.94Å | |
| SE9 | C8 | sing | 1.96Å | 1.93Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C10 | C15 | sing | 1.53Å | 1.51Å | |
| C8 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.79Å | |
| N16 | S2 | sing | 1.66Å | 1.64Å | |
| O17 | S2 | doub | 1.42Å | 1.46Å | |
| S2 | O1 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 113.1° | 109.5° |
| C11 | C12 | C13 | 112.0° | 109.4° |
| C11 | C12 | H7 | 108.8° | 109.5° |
| C11 | C12 | H8 | 108.8° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.5° |
| C12 | C11 | H12 | 108.5° | 109.5° |
| C11 | C10 | SE9 | 109.6° | 109.5° |
| C11 | C10 | C15 | 109.2° | 109.5° |
| C10 | C11 | H11 | 108.5° | 109.5° |
| C10 | C11 | H12 | 108.5° | 109.5° |
| C11 | C10 | H15 | 110.1° | 109.5° |
| C10 | SE9 | C8 | 104.3° | 101.0° |
| SE9 | C10 | C15 | 111.9° | 109.5° |
| SE9 | C10 | H15 | 105.6° | 109.4° |
| SE9 | C8 | C5 | 123.6° | 120.0° |
| SE9 | C8 | C7 | 116.0° | 120.0° |
| C12 | C13 | C14 | 108.8° | 109.5° |
| C12 | C13 | H5 | 109.7° | 109.4° |
| C12 | C13 | H6 | 109.7° | 109.5° |
| C13 | C12 | H7 | 108.8° | 109.4° |
| C13 | C12 | H8 | 108.8° | 109.5° |
| C10 | C15 | C14 | 111.9° | 109.5° |
| C10 | C15 | H13 | 108.9° | 109.5° |
| C10 | C15 | H14 | 108.9° | 109.5° |
| C15 | C10 | H15 | 110.3° | 109.5° |
| C5 | C8 | C7 | 120.3° | 120.1° |
| C8 | C5 | C4 | 119.6° | 119.9° |
| C8 | C5 | H3 | 120.2° | 120.0° |
| C8 | C7 | C6 | 120.5° | 119.9° |
| C8 | C7 | H4 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | H1 | 120.2° | 119.9° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C13 | C14 | C15 | 112.4° | 109.4° |
| C14 | C13 | H5 | 109.6° | 109.5° |
| C14 | C13 | H6 | 109.6° | 109.5° |
| C13 | C14 | H9 | 108.8° | 109.5° |
| C13 | C14 | H10 | 108.7° | 109.4° |
| C7 | C6 | C3 | 119.0° | 120.0° |
| C7 | C6 | H2 | 120.5° | 120.0° |
| C6 | C7 | H4 | 119.7° | 120.0° |
| C15 | C14 | H9 | 108.7° | 109.5° |
| C15 | C14 | H10 | 108.7° | 109.5° |
| C14 | C15 | H13 | 108.8° | 109.4° |
| C14 | C15 | H14 | 108.9° | 109.5° |
| C4 | C3 | C6 | 121.0° | 120.0° |
| C4 | C3 | S2 | 119.4° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.1° |
| C6 | C3 | S2 | 119.6° | 120.0° |
| C3 | C6 | H2 | 120.5° | 120.0° |
| C3 | S2 | N16 | 107.8° | 107.2° |
| C3 | S2 | O17 | 103.8° | 106.4° |
| C3 | S2 | O1 | 107.8° | 106.4° |
| N16 | S2 | O17 | 109.0° | 106.4° |
| N16 | S2 | O1 | 111.3° | 106.4° |
| S2 | N16 | H16 | 109.5° | 119.9° |
| S2 | N16 | H17 | 109.5° | 120.0° |
| O17 | S2 | O1 | 116.5° | 123.2° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H16 | N16 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H11 | 120.5° | 120.0° |
| C12 | C11 | C10 | H12 | 120.5° | 120.0° |
| C12 | C11 | C10 | SE9 | 175.5° | 180.0° |
| C11 | C12 | C13 | H7 | 120.4° | 120.0° |
| C11 | C12 | C13 | H8 | 120.4° | 120.0° |
| C12 | C11 | C10 | C15 | 52.6° | 60.0° |
| C11 | C12 | C13 | C14 | 54.5° | 60.0° |
| C11 | C12 | C13 | H5 | 174.4° | 180.0° |
| C11 | C12 | C13 | H6 | 65.4° | 60.1° |
| C11 | C12 | H7 | H8 | 118.8° | 120.1° |
| C12 | C11 | H11 | H12 | 118.3° | 120.0° |
| C12 | C11 | C10 | H15 | 68.7° | 60.0° |
| C11 | C10 | SE9 | C15 | 121.3° | 120.0° |
| C11 | C10 | SE9 | H15 | 118.6° | 120.0° |
| C11 | C10 | SE9 | C8 | 166.3° | 180.0° |
| C10 | C11 | C12 | C13 | 54.2° | 60.0° |
| C11 | C10 | C15 | H15 | 121.2° | 120.0° |
| C11 | C10 | C15 | C14 | 54.4° | 60.0° |
| C10 | C11 | C12 | H7 | 66.1° | 179.9° |
| C10 | C11 | C12 | H8 | 174.6° | 60.0° |
| C10 | C11 | H11 | H12 | 118.3° | 120.0° |
| C11 | C10 | C15 | H13 | 66.0° | 180.0° |
| C11 | C10 | C15 | H14 | 174.8° | 60.0° |
| SE9 | C10 | C15 | H15 | 117.3° | 120.0° |
| C10 | SE9 | C8 | C5 | 58.2° | 90.0° |
| C10 | SE9 | C8 | C7 | 124.9° | 90.0° |
| SE9 | C10 | C15 | C14 | 175.9° | 180.0° |
| SE9 | C10 | C11 | H11 | 55.0° | 60.0° |
| SE9 | C10 | C11 | H12 | 63.9° | 60.0° |
| SE9 | C10 | C15 | H13 | 55.5° | 60.0° |
| SE9 | C10 | C15 | H14 | 63.7° | 60.0° |
| C8 | SE9 | C10 | C15 | 72.4° | 60.0° |
| SE9 | C8 | C5 | C7 | 176.8° | 179.9° |
| SE9 | C8 | C5 | C4 | 176.0° | 180.0° |
| SE9 | C8 | C7 | C6 | 176.6° | 179.7° |
| SE9 | C8 | C5 | H3 | 4.0° | 0.1° |
| SE9 | C8 | C7 | H4 | 3.4° | 0.2° |
| C8 | SE9 | C10 | H15 | 47.7° | 60.0° |
| C12 | C13 | C14 | H5 | 119.9° | 119.9° |
| C12 | C13 | C14 | H6 | 119.9° | 120.1° |
| C12 | C13 | C14 | C15 | 57.3° | 60.0° |
| C12 | C13 | H5 | H6 | 120.3° | 120.0° |
| C13 | C12 | H7 | H8 | 118.8° | 120.0° |
| C12 | C13 | C14 | H9 | 63.1° | 59.9° |
| C12 | C13 | C14 | H10 | 177.7° | 180.0° |
| C13 | C12 | C11 | H11 | 66.3° | 60.0° |
| C13 | C12 | C11 | H12 | 174.8° | 180.0° |
| C10 | C15 | C14 | C13 | 58.9° | 60.0° |
| C10 | C15 | C14 | H13 | 120.4° | 120.0° |
| C10 | C15 | C14 | H14 | 120.4° | 120.0° |
| C10 | C15 | C14 | H9 | 61.5° | 60.0° |
| C10 | C15 | C14 | H10 | 179.3° | 180.0° |
| C15 | C10 | C11 | H11 | 67.9° | 60.0° |
| C15 | C10 | C11 | H12 | 173.1° | 180.0° |
| C10 | C15 | H13 | H14 | 118.9° | 120.1° |
| C8 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C8 | C7 | C6 | 0.4° | 0.2° |
| C8 | C5 | C4 | C3 | 0.2° | 0.0° |
| C8 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C8 | C7 | H4 | 179.6° | 179.7° |
| C7 | C8 | C5 | C4 | 0.8° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.5° |
| C8 | C7 | C6 | C3 | 0.6° | 0.5° |
| C8 | C7 | C6 | H2 | 179.4° | 180.0° |
| C7 | C8 | C5 | H3 | 179.2° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C6 | 0.9° | 0.2° |
| C5 | C4 | C3 | S2 | 178.4° | 179.7° |
| C13 | C14 | C15 | H9 | 120.5° | 120.0° |
| C13 | C14 | C15 | H10 | 120.4° | 119.9° |
| C14 | C13 | H5 | H6 | 120.3° | 120.1° |
| C14 | C13 | C12 | H7 | 65.9° | 180.0° |
| C14 | C13 | C12 | H8 | 174.9° | 60.0° |
| C13 | C14 | H9 | H10 | 118.7° | 120.0° |
| C13 | C14 | C15 | H13 | 61.5° | 180.0° |
| C13 | C14 | C15 | H14 | 179.3° | 60.0° |
| C7 | C6 | C3 | C4 | 1.3° | 0.5° |
| C7 | C6 | C3 | H2 | 180.0° | 179.5° |
| C7 | C6 | C3 | S2 | 178.0° | 179.4° |
| C15 | C14 | C13 | H5 | 177.2° | 180.0° |
| C15 | C14 | C13 | H6 | 62.6° | 60.0° |
| C15 | C14 | H9 | H10 | 118.6° | 120.0° |
| C14 | C15 | H13 | H14 | 118.9° | 120.0° |
| C14 | C15 | C10 | H15 | 66.8° | 60.0° |
| C4 | C3 | C6 | S2 | 179.3° | 180.0° |
| C4 | C3 | S2 | N16 | 46.8° | 90.0° |
| C4 | C3 | S2 | O17 | 162.3° | 23.5° |
| C4 | C3 | S2 | O1 | 73.5° | 156.4° |
| C4 | C3 | C6 | H2 | 178.7° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C6 | C3 | S2 | N16 | 132.5° | 90.1° |
| C6 | C3 | S2 | O17 | 17.0° | 156.4° |
| C6 | C3 | S2 | O1 | 107.2° | 23.5° |
| C6 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | C6 | C7 | H4 | 179.4° | 180.0° |
| C3 | S2 | N16 | O17 | 112.0° | 113.5° |
| C3 | S2 | N16 | O1 | 118.0° | 113.5° |
| C3 | S2 | O17 | O1 | 118.3° | 122.9° |
| S2 | C3 | C4 | H1 | 1.6° | 0.0° |
| S2 | C3 | C6 | H2 | 2.0° | 0.0° |
| C3 | S2 | N16 | H16 | 180.0° | 150.0° |
| C3 | S2 | N16 | H17 | 60.0° | 30.0° |
| N16 | S2 | O17 | O1 | 127.0° | 123.0° |
| S2 | N16 | H16 | H17 | 120.0° | 180.0° |
| O17 | S2 | N16 | H16 | 68.0° | 96.5° |
| O17 | S2 | N16 | H17 | 52.0° | 83.5° |
| O1 | S2 | N16 | H16 | 62.0° | 36.5° |
| O1 | S2 | N16 | H17 | 178.0° | 143.5° |
| H1 | C4 | C5 | H3 | 0.2° | 0.3° |
| H2 | C6 | C7 | H4 | 0.6° | 0.6° |
| H5 | C13 | C12 | H7 | 54.0° | 60.0° |
| H5 | C13 | C12 | H8 | 65.2° | 60.0° |
| H5 | C13 | C14 | H9 | 56.7° | 60.0° |
| H5 | C13 | C14 | H10 | 62.4° | 60.1° |
| H6 | C13 | C12 | H7 | 174.2° | 59.9° |
| H6 | C13 | C12 | H8 | 55.0° | 179.9° |
| H6 | C13 | C14 | H9 | 177.0° | 180.0° |
| H6 | C13 | C14 | H10 | 57.8° | 59.9° |
| H7 | C12 | C11 | H11 | 173.3° | 59.9° |
| H7 | C12 | C11 | H12 | 54.4° | 60.1° |
| H8 | C12 | C11 | H11 | 54.1° | 180.0° |
| H8 | C12 | C11 | H12 | 64.8° | 60.0° |
| H9 | C14 | C15 | H13 | 178.1° | 60.0° |
| H9 | C14 | C15 | H14 | 58.8° | 180.0° |
| H10 | C14 | C15 | H13 | 59.0° | 60.0° |
| H10 | C14 | C15 | H14 | 60.3° | 59.9° |
| H11 | C11 | C10 | H15 | 170.8° | 179.9° |
| H12 | C11 | C10 | H15 | 51.9° | 60.0° |
| H13 | C15 | C10 | H15 | 172.8° | 60.0° |
| H14 | C15 | C10 | H15 | 53.6° | 180.0° |
