S9Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C16 | sing | 1.40Å | 1.33Å | |
| F3 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.54Å | |
| C16 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.47Å | 1.47Å | |
| C1 | N4 | sing | 1.33Å | 1.36Å | |
| C1 | C2 | sing | 1.50Å | 1.57Å | |
| N4 | C8 | sing | 1.46Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.39Å | 1.40Å | |
| C6 | C3 | sing | 1.41Å | 1.47Å | |
| C6 | N3 | doub | 1.30Å | 1.29Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | |
| N3 | N2 | sing | 1.40Å | 1.39Å | |
| C4 | CL1 | sing | 1.74Å | 1.78Å | |
| C4 | C5 | sing | 1.40Å | 1.46Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | HC8 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C16 | F3 | 107.3° | 109.4° |
| F2 | C16 | C15 | 112.3° | 109.5° |
| F2 | C16 | F1 | 107.9° | 109.5° |
| F3 | C16 | C15 | 110.6° | 109.5° |
| F3 | C16 | F1 | 108.5° | 109.4° |
| C15 | C16 | F1 | 110.1° | 109.5° |
| C16 | C15 | C14 | 119.2° | 120.0° |
| C16 | C15 | C10 | 121.8° | 120.0° |
| C15 | C14 | C13 | 121.1° | 120.0° |
| C14 | C15 | C10 | 119.0° | 120.0° |
| C15 | C14 | H14 | 119.5° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | H14 | 119.5° | 120.1° |
| C15 | C10 | C9 | 121.2° | 120.0° |
| C15 | C10 | C11 | 119.0° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| O1 | C1 | N4 | 122.6° | 118.5° |
| O1 | C1 | C2 | 121.0° | 118.4° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C10 | C9 | N4 | 115.9° | 109.4° |
| C10 | C9 | H10 | 107.8° | 109.5° |
| C10 | C9 | H9 | 107.9° | 109.5° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C10 | C11 | H11 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C9 | N4 | C1 | 120.5° | 117.7° |
| C9 | N4 | C8 | 117.3° | 117.7° |
| N4 | C9 | H10 | 107.8° | 109.5° |
| N4 | C9 | H9 | 107.8° | 109.5° |
| N4 | C1 | C2 | 116.4° | 123.1° |
| C1 | N4 | C8 | 122.2° | 124.6° |
| C1 | C2 | N1 | 118.5° | 108.9° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| C1 | C2 | H1 | 107.1° | 109.6° |
| N4 | C8 | C7 | 110.9° | 110.8° |
| N4 | C8 | H8 | 109.1° | 109.2° |
| N4 | C8 | HC8 | 109.1° | 109.1° |
| C2 | N1 | C7 | 110.9° | 117.3° |
| C2 | N1 | C3 | 124.7° | 121.4° |
| N1 | C2 | H2 | 107.1° | 109.1° |
| N1 | C2 | H1 | 107.2° | 110.0° |
| C8 | C7 | N1 | 107.7° | 108.2° |
| C8 | C7 | H6 | 109.9° | 109.7° |
| C8 | C7 | H5 | 109.9° | 109.8° |
| C7 | C8 | H8 | 109.1° | 109.2° |
| C7 | C8 | HC8 | 109.1° | 109.2° |
| C7 | N1 | C3 | 123.5° | 121.3° |
| N1 | C7 | H6 | 109.9° | 109.7° |
| N1 | C7 | H5 | 109.9° | 109.8° |
| N1 | C3 | C6 | 117.7° | 120.3° |
| N1 | C3 | C4 | 124.3° | 120.3° |
| C3 | C6 | N3 | 121.0° | 120.4° |
| C6 | C3 | C4 | 117.9° | 119.4° |
| C3 | C6 | H4 | 119.5° | 119.8° |
| C6 | N3 | N2 | 118.3° | 121.1° |
| N3 | C6 | H4 | 119.5° | 119.8° |
| C3 | C4 | CL1 | 123.4° | 120.5° |
| C3 | C4 | C5 | 122.5° | 119.0° |
| N3 | N2 | C5 | 128.6° | 120.6° |
| N3 | N2 | HN2 | 115.7° | 119.7° |
| CL1 | C4 | C5 | 114.0° | 120.5° |
| C4 | C5 | N2 | 111.3° | 119.6° |
| C4 | C5 | O2 | 126.7° | 120.2° |
| N2 | C5 | O2 | 121.9° | 120.2° |
| C5 | N2 | HN2 | 115.7° | 119.7° |
| H6 | C7 | H5 | 109.4° | 109.7° |
| H8 | C8 | HC8 | 109.5° | 109.2° |
| H2 | C2 | H1 | 109.5° | 109.7° |
| H10 | C9 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C16 | F3 | C15 | 122.8° | 120.0° |
| F2 | C16 | F3 | F1 | 116.3° | 120.0° |
| F2 | C16 | C15 | F1 | 120.2° | 120.1° |
| F2 | C16 | C15 | C14 | 3.6° | 123.9° |
| F2 | C16 | C15 | C10 | 175.4° | 56.1° |
| F3 | C16 | C15 | F1 | 119.9° | 120.0° |
| F3 | C16 | C15 | C14 | 116.3° | 116.1° |
| F3 | C16 | C15 | C10 | 64.7° | 63.9° |
| C16 | C15 | C14 | C10 | 179.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C16 | C15 | C10 | C9 | 0.8° | 0.0° |
| C16 | C15 | C10 | C11 | 179.6° | 179.8° |
| C16 | C15 | C14 | H14 | 0.3° | 0.0° |
| F1 | C16 | C15 | C14 | 123.8° | 3.8° |
| F1 | C16 | C15 | C10 | 55.2° | 176.1° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.2° |
| C14 | C15 | C10 | C9 | 179.8° | 180.0° |
| C14 | C15 | C10 | C11 | 0.6° | 0.3° |
| C15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C13 | C14 | C15 | C10 | 0.7° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C15 | C10 | C9 | C11 | 179.6° | 179.8° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C15 | C10 | C9 | N4 | 153.1° | 173.3° |
| C15 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C15 | C14 | H14 | 179.3° | 180.0° |
| C15 | C10 | C9 | H10 | 32.1° | 53.3° |
| C15 | C10 | C9 | H9 | 86.0° | 66.7° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 179.8° |
| O1 | C1 | N4 | C9 | 5.5° | 4.3° |
| O1 | C1 | N4 | C2 | 179.3° | 179.9° |
| O1 | C1 | N4 | C8 | 176.0° | 174.8° |
| O1 | C1 | C2 | N1 | 174.4° | 166.8° |
| O1 | C1 | C2 | H2 | 53.1° | 47.5° |
| O1 | C1 | C2 | H1 | 64.3° | 72.8° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | C9 | N4 | H10 | 120.9° | 120.0° |
| C10 | C9 | N4 | H9 | 121.0° | 120.0° |
| C10 | C9 | N4 | C1 | 88.5° | 85.8° |
| C10 | C9 | N4 | C8 | 93.0° | 95.1° |
| C9 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | C9 | H10 | H9 | 117.1° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | N4 | 26.5° | 6.5° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C10 | C9 | H10 | 147.5° | 126.5° |
| C11 | C10 | C9 | H9 | 94.5° | 113.5° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C9 | N4 | C1 | C8 | 178.5° | 179.1° |
| C9 | N4 | C1 | C2 | 175.2° | 175.6° |
| C9 | N4 | C8 | C7 | 151.7° | 158.4° |
| C9 | N4 | C8 | H8 | 88.1° | 38.1° |
| C9 | N4 | C8 | HC8 | 31.5° | 81.3° |
| N4 | C9 | H10 | H9 | 117.1° | 120.0° |
| N4 | C1 | C2 | N1 | 4.9° | 13.3° |
| C1 | N4 | C8 | C7 | 29.8° | 22.5° |
| C1 | N4 | C8 | H8 | 90.4° | 142.8° |
| C1 | N4 | C8 | HC8 | 150.0° | 97.9° |
| N4 | C1 | C2 | H2 | 126.2° | 132.6° |
| N4 | C1 | C2 | H1 | 116.4° | 107.1° |
| C1 | N4 | C9 | H10 | 32.5° | 34.2° |
| C1 | N4 | C9 | H9 | 150.6° | 154.3° |
| C2 | C1 | N4 | C8 | 3.3° | 5.2° |
| C1 | C2 | N1 | H2 | 121.3° | 119.5° |
| C1 | C2 | N1 | H1 | 121.3° | 120.1° |
| C1 | C2 | N1 | C7 | 28.3° | 42.8° |
| C1 | C2 | N1 | C3 | 162.5° | 136.9° |
| C1 | C2 | H2 | H1 | 115.9° | 120.3° |
| N4 | C8 | C7 | H8 | 120.2° | 120.3° |
| N4 | C8 | C7 | HC8 | 120.2° | 120.3° |
| N4 | C8 | C7 | N1 | 62.3° | 46.7° |
| N4 | C8 | C7 | H6 | 178.0° | 72.9° |
| N4 | C8 | C7 | H5 | 57.4° | 166.4° |
| N4 | C8 | H8 | HC8 | 119.3° | 119.3° |
| C8 | N4 | C9 | H10 | 146.1° | 145.0° |
| C8 | N4 | C9 | H9 | 28.0° | 24.9° |
| C2 | N1 | C7 | C8 | 60.3° | 61.2° |
| C2 | N1 | C7 | C3 | 169.3° | 179.7° |
| C2 | N1 | C3 | C6 | 28.2° | 63.0° |
| C2 | N1 | C3 | C4 | 150.4° | 116.9° |
| C2 | N1 | C7 | H6 | 179.9° | 58.4° |
| C2 | N1 | C7 | H5 | 59.4° | 179.0° |
| N1 | C2 | H2 | H1 | 115.9° | 120.6° |
| C8 | C7 | N1 | H6 | 119.7° | 119.6° |
| C8 | C7 | N1 | H5 | 119.7° | 119.8° |
| C8 | C7 | N1 | C3 | 130.4° | 118.5° |
| C8 | C7 | H6 | H5 | 120.8° | 120.6° |
| C7 | C8 | H8 | HC8 | 119.3° | 119.4° |
| C7 | N1 | C3 | C6 | 139.7° | 116.7° |
| C7 | N1 | C3 | C4 | 41.7° | 63.4° |
| N1 | C7 | H6 | H5 | 120.8° | 120.7° |
| N1 | C7 | C8 | H8 | 57.9° | 167.0° |
| N1 | C7 | C8 | HC8 | 177.5° | 73.6° |
| C7 | N1 | C2 | H2 | 92.9° | 162.3° |
| C7 | N1 | C2 | H1 | 149.6° | 77.4° |
| N1 | C3 | C6 | C4 | 178.7° | 179.9° |
| N1 | C3 | C6 | N3 | 179.9° | 179.9° |
| N1 | C3 | C4 | CL1 | 6.0° | 0.0° |
| N1 | C3 | C4 | C5 | 176.4° | 180.0° |
| N1 | C3 | C6 | H4 | 0.0° | 0.2° |
| C3 | N1 | C7 | H6 | 10.6° | 121.9° |
| C3 | N1 | C7 | H5 | 109.9° | 1.3° |
| C3 | N1 | C2 | H2 | 76.2° | 17.4° |
| C3 | N1 | C2 | H1 | 41.3° | 102.9° |
| C3 | C6 | N3 | H4 | 180.0° | 179.9° |
| C3 | C6 | N3 | N2 | 0.1° | 0.0° |
| C6 | C3 | C4 | CL1 | 172.6° | 179.9° |
| C6 | C3 | C4 | C5 | 5.1° | 0.1° |
| N3 | C6 | C3 | C4 | 1.4° | 0.0° |
| C6 | N3 | N2 | C5 | 2.5° | 0.0° |
| C6 | N3 | N2 | HN2 | 177.5° | 180.0° |
| C3 | C4 | CL1 | C5 | 177.8° | 180.0° |
| C3 | C4 | C5 | N2 | 6.8° | 0.0° |
| C3 | C4 | C5 | O2 | 171.1° | 180.0° |
| C4 | C3 | C6 | H4 | 178.6° | 179.9° |
| N3 | N2 | C5 | C4 | 5.6° | 0.0° |
| N3 | N2 | C5 | HN2 | 180.0° | 180.0° |
| N3 | N2 | C5 | O2 | 172.4° | 180.0° |
| N2 | N3 | C6 | H4 | 179.9° | 179.9° |
| CL1 | C4 | C5 | N2 | 171.1° | 179.9° |
| CL1 | C4 | C5 | O2 | 11.0° | 0.0° |
| C4 | C5 | N2 | O2 | 178.0° | 180.0° |
| C4 | C5 | N2 | HN2 | 174.4° | 180.0° |
| O2 | C5 | N2 | HN2 | 7.6° | 0.1° |
| H6 | C7 | C8 | H8 | 61.8° | 47.4° |
| H6 | C7 | C8 | HC8 | 57.7° | 166.8° |
| H5 | C7 | C8 | H8 | 177.6° | 73.2° |
| H5 | C7 | C8 | HC8 | 62.8° | 46.2° |
| H13 | C13 | C12 | H12 | 0.1° | 0.2° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.3° |
