A1ASQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL24 | C23 | sing | 1.80Å | 1.79Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C20 | N19 | sing | 1.40Å | 1.45Å | |
| N19 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C16 | N17 | sing | 1.34Å | 1.31Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| N03 | C04 | sing | 1.40Å | 1.44Å | |
| N17 | C18 | doub | 1.30Å | 1.34Å | Aromatic |
| C15 | N14 | sing | 1.37Å | 1.31Å | Aromatic |
| C18 | N14 | sing | 1.36Å | 1.33Å | Aromatic |
| N14 | C13 | sing | 1.40Å | 1.44Å | |
| C04 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| F10 | C07 | sing | 1.40Å | 1.37Å | |
| C06 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | F09 | sing | 1.40Å | 1.37Å | |
| C07 | F08 | sing | 1.40Å | 1.36Å | |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C27 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL24 | C23 | C22 | 111.0° | 109.5° |
| CL24 | C23 | H12 | 109.1° | 109.4° |
| CL24 | C23 | H13 | 109.1° | 109.5° |
| C27 | C26 | C25 | 120.2° | 120.2° |
| C26 | C27 | C28 | 119.9° | 120.1° |
| C27 | C26 | H2 | 119.9° | 119.9° |
| C26 | C27 | H3 | 120.1° | 120.0° |
| C26 | C25 | C21 | 120.0° | 120.1° |
| C26 | C25 | H1 | 120.0° | 120.0° |
| C25 | C26 | H2 | 119.9° | 119.9° |
| C23 | C22 | C21 | 112.8° | 109.5° |
| C23 | C22 | H9 | 108.6° | 109.5° |
| C23 | C22 | H10 | 108.6° | 109.5° |
| C22 | C23 | H12 | 109.1° | 109.4° |
| C22 | C23 | H13 | 109.1° | 109.5° |
| C27 | C28 | C20 | 120.0° | 119.9° |
| C28 | C27 | H3 | 120.1° | 120.0° |
| C27 | C28 | H4 | 120.0° | 120.0° |
| C25 | C21 | C20 | 119.8° | 119.9° |
| C25 | C21 | C22 | 120.1° | 120.0° |
| C21 | C25 | H1 | 120.0° | 119.9° |
| C28 | C20 | C21 | 120.2° | 119.9° |
| C28 | C20 | N19 | 119.3° | 120.0° |
| C20 | C28 | H4 | 120.0° | 120.1° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C21 | C20 | N19 | 120.5° | 120.0° |
| C21 | C22 | H9 | 108.6° | 109.5° |
| C21 | C22 | H10 | 108.7° | 109.4° |
| C20 | N19 | C02 | 112.8° | 120.0° |
| C20 | N19 | H16 | 123.6° | 120.0° |
| N19 | C02 | N03 | 114.8° | 120.0° |
| N19 | C02 | O01 | 122.8° | 120.0° |
| C02 | N19 | H16 | 123.6° | 119.9° |
| N03 | C02 | O01 | 122.4° | 120.0° |
| C02 | N03 | C04 | 122.3° | 120.0° |
| C02 | N03 | H15 | 118.9° | 120.0° |
| N17 | C16 | C15 | 107.5° | 108.1° |
| C16 | N17 | C18 | 108.7° | 109.3° |
| N17 | C16 | H8 | 126.2° | 125.9° |
| C16 | C15 | N14 | 107.6° | 106.9° |
| C16 | C15 | H7 | 126.2° | 126.6° |
| C15 | C16 | H8 | 126.2° | 126.0° |
| N03 | C04 | C13 | 117.4° | 120.1° |
| N03 | C04 | C05 | 121.7° | 120.1° |
| C04 | N03 | H15 | 118.9° | 120.0° |
| N17 | C18 | N14 | 107.2° | 108.6° |
| N17 | C18 | H11 | 126.4° | 125.7° |
| C15 | N14 | C18 | 108.9° | 107.0° |
| C15 | N14 | C13 | 124.6° | 126.5° |
| N14 | C15 | H7 | 126.2° | 126.5° |
| C18 | N14 | C13 | 126.4° | 126.5° |
| N14 | C18 | H11 | 126.4° | 125.7° |
| N14 | C13 | C04 | 116.4° | 120.1° |
| N14 | C13 | C12 | 122.7° | 120.1° |
| C13 | C04 | C05 | 120.9° | 119.8° |
| C04 | C13 | C12 | 120.9° | 119.8° |
| C04 | C05 | C06 | 118.7° | 120.0° |
| C04 | C05 | H14 | 120.7° | 120.0° |
| C13 | C12 | C11 | 118.5° | 120.0° |
| C13 | C12 | H6 | 120.8° | 119.9° |
| C05 | C06 | C11 | 120.6° | 120.2° |
| C05 | C06 | C07 | 118.8° | 119.9° |
| C06 | C05 | H14 | 120.6° | 120.0° |
| C12 | C11 | C06 | 120.4° | 120.2° |
| C12 | C11 | H5 | 119.8° | 119.9° |
| C11 | C12 | H6 | 120.8° | 120.1° |
| F10 | C07 | C06 | 108.9° | 109.5° |
| F10 | C07 | F09 | 109.3° | 109.5° |
| F10 | C07 | F08 | 109.8° | 109.5° |
| C11 | C06 | C07 | 120.7° | 119.9° |
| C06 | C11 | H5 | 119.8° | 119.9° |
| C06 | C07 | F09 | 109.3° | 109.5° |
| C06 | C07 | F08 | 109.7° | 109.5° |
| F09 | C07 | F08 | 109.9° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL24 | C23 | C22 | H12 | 120.2° | 119.9° |
| CL24 | C23 | C22 | H13 | 120.3° | 120.1° |
| CL24 | C23 | C22 | C21 | 91.5° | 180.0° |
| CL24 | C23 | C22 | H9 | 148.1° | 59.9° |
| CL24 | C23 | C22 | H10 | 29.0° | 60.1° |
| CL24 | C23 | H12 | H13 | 119.3° | 120.0° |
| C27 | C26 | C25 | H2 | 180.0° | 179.9° |
| C26 | C27 | C28 | H3 | 180.0° | 180.0° |
| C27 | C26 | C25 | C21 | 0.2° | 0.0° |
| C26 | C27 | C28 | C20 | 0.5° | 0.1° |
| C27 | C26 | C25 | H1 | 179.8° | 179.8° |
| C26 | C27 | C28 | H4 | 179.5° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | C25 | C21 | H1 | 180.0° | 179.8° |
| C26 | C25 | C21 | C20 | 0.2° | 0.0° |
| C26 | C25 | C21 | C22 | 179.8° | 179.8° |
| C25 | C26 | C27 | H3 | 179.9° | 180.0° |
| C23 | C22 | C21 | C25 | 76.3° | 95.0° |
| C23 | C22 | C21 | C20 | 103.7° | 84.8° |
| C23 | C22 | C21 | H9 | 120.5° | 120.0° |
| C23 | C22 | C21 | H10 | 120.5° | 120.0° |
| C23 | C22 | H9 | H10 | 118.4° | 120.0° |
| C22 | C23 | H12 | H13 | 119.3° | 120.0° |
| C27 | C28 | C20 | H4 | 180.0° | 179.9° |
| C27 | C28 | C20 | C21 | 0.9° | 0.0° |
| C27 | C28 | C20 | N19 | 179.1° | 180.0° |
| C28 | C27 | C26 | H2 | 179.9° | 180.0° |
| C25 | C21 | C20 | C28 | 0.8° | 0.0° |
| C25 | C21 | C20 | C22 | 180.0° | 179.8° |
| C25 | C21 | C20 | N19 | 179.0° | 180.0° |
| C21 | C25 | C26 | H2 | 179.8° | 180.0° |
| C25 | C21 | C22 | H9 | 163.3° | 145.0° |
| C25 | C21 | C22 | H10 | 44.2° | 25.0° |
| C28 | C20 | C21 | N19 | 178.2° | 180.0° |
| C28 | C20 | C21 | C22 | 179.3° | 179.8° |
| C28 | C20 | N19 | C02 | 97.8° | 34.7° |
| C20 | C28 | C27 | H3 | 179.5° | 180.0° |
| C28 | C20 | N19 | H16 | 82.2° | 145.3° |
| C21 | C20 | N19 | C02 | 80.4° | 145.3° |
| C20 | C21 | C25 | H1 | 179.8° | 179.8° |
| C21 | C20 | C28 | H4 | 179.1° | 179.9° |
| C20 | C21 | C22 | H9 | 16.8° | 35.3° |
| C20 | C21 | C22 | H10 | 135.8° | 155.2° |
| C21 | C20 | N19 | H16 | 99.6° | 34.7° |
| C22 | C21 | C20 | N19 | 1.1° | 0.2° |
| C22 | C21 | C25 | H1 | 0.2° | 0.0° |
| C21 | C22 | H9 | H10 | 118.5° | 120.0° |
| C21 | C22 | C23 | H12 | 28.8° | 60.1° |
| C21 | C22 | C23 | H13 | 148.3° | 60.0° |
| C20 | N19 | C02 | H16 | 180.0° | 180.0° |
| C20 | N19 | C02 | N03 | 0.9° | 175.5° |
| C20 | N19 | C02 | O01 | 179.9° | 4.5° |
| N19 | C20 | C28 | H4 | 0.9° | 0.1° |
| N19 | C02 | N03 | O01 | 179.1° | 180.0° |
| N19 | C02 | N03 | C04 | 179.8° | 175.5° |
| N19 | C02 | N03 | H15 | 0.2° | 4.5° |
| C02 | N03 | C04 | H15 | 180.0° | 180.0° |
| C02 | N03 | C04 | C13 | 112.5° | 145.3° |
| C02 | N03 | C04 | C05 | 67.6° | 34.8° |
| N03 | C02 | N19 | H16 | 179.1° | 4.5° |
| O01 | C02 | N03 | C04 | 1.0° | 4.5° |
| O01 | C02 | N03 | H15 | 179.0° | 175.5° |
| O01 | C02 | N19 | H16 | 0.1° | 175.5° |
| N17 | C16 | C15 | H8 | 180.0° | 180.0° |
| N17 | C16 | C15 | N14 | 0.7° | 0.0° |
| C16 | N17 | C18 | N14 | 0.5° | 0.4° |
| N17 | C16 | C15 | H7 | 179.3° | 179.8° |
| C16 | N17 | C18 | H11 | 179.6° | 180.0° |
| C15 | C16 | N17 | C18 | 0.1° | 0.2° |
| C16 | C15 | N14 | H7 | 180.0° | 179.8° |
| C16 | C15 | N14 | C18 | 1.0° | 0.3° |
| C16 | C15 | N14 | C13 | 179.3° | 179.8° |
| N03 | C04 | C13 | N14 | 0.5° | 0.0° |
| N03 | C04 | C13 | C05 | 179.8° | 180.0° |
| N03 | C04 | C13 | C12 | 179.9° | 180.0° |
| N03 | C04 | C05 | C06 | 179.9° | 179.7° |
| N03 | C04 | C05 | H14 | 0.0° | 0.1° |
| N17 | C18 | N14 | C15 | 0.9° | 0.4° |
| N17 | C18 | N14 | H11 | 180.0° | 179.6° |
| N17 | C18 | N14 | C13 | 179.1° | 179.6° |
| C18 | N17 | C16 | H8 | 179.9° | 179.7° |
| C15 | N14 | C18 | C13 | 178.2° | 180.0° |
| C15 | N14 | C13 | C04 | 83.9° | 130.0° |
| C15 | N14 | C13 | C12 | 95.5° | 50.0° |
| N14 | C15 | C16 | H8 | 179.3° | 180.0° |
| C15 | N14 | C18 | H11 | 179.1° | 180.0° |
| C18 | N14 | C13 | C04 | 94.1° | 50.0° |
| C18 | N14 | C13 | C12 | 86.6° | 130.0° |
| C18 | N14 | C15 | H7 | 179.0° | 180.0° |
| N14 | C13 | C04 | C12 | 179.4° | 180.0° |
| N14 | C13 | C04 | C05 | 179.3° | 179.9° |
| N14 | C13 | C12 | C11 | 179.6° | 180.0° |
| N14 | C13 | C12 | H6 | 0.4° | 0.1° |
| C13 | N14 | C15 | H7 | 0.7° | 0.0° |
| C13 | N14 | C18 | H11 | 0.9° | 0.0° |
| C13 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C13 | C12 | C11 | 0.3° | 0.0° |
| C04 | C13 | C12 | H6 | 179.8° | 180.0° |
| C13 | C04 | C05 | H14 | 179.8° | 180.0° |
| C13 | C04 | N03 | H15 | 67.5° | 34.7° |
| C05 | C04 | C13 | C12 | 0.0° | 0.0° |
| C04 | C05 | C06 | H14 | 180.0° | 179.7° |
| C04 | C05 | C06 | C11 | 0.1° | 0.6° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C05 | C04 | N03 | H15 | 112.3° | 145.2° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C06 | 0.5° | 0.3° |
| C13 | C12 | C11 | H5 | 179.5° | 179.9° |
| C05 | C06 | C11 | C12 | 0.4° | 0.6° |
| C05 | C06 | C07 | F10 | 11.6° | 150.0° |
| C05 | C06 | C11 | C07 | 179.9° | 179.4° |
| C05 | C06 | C07 | F09 | 130.9° | 90.0° |
| C05 | C06 | C07 | F08 | 108.6° | 30.0° |
| C05 | C06 | C11 | H5 | 179.6° | 179.8° |
| C12 | C11 | C06 | H5 | 180.0° | 179.7° |
| C12 | C11 | C06 | C07 | 179.6° | 180.0° |
| F10 | C07 | C06 | C11 | 168.4° | 29.5° |
| F10 | C07 | C06 | F09 | 119.3° | 120.0° |
| F10 | C07 | C06 | F08 | 120.1° | 120.0° |
| F10 | C07 | F09 | F08 | 120.5° | 120.0° |
| C11 | C06 | C07 | F09 | 49.1° | 90.5° |
| C11 | C06 | C07 | F08 | 71.5° | 149.5° |
| C06 | C11 | C12 | H6 | 179.6° | 179.7° |
| C11 | C06 | C05 | H14 | 180.0° | 179.7° |
| C06 | C07 | F09 | F08 | 120.4° | 120.0° |
| C07 | C06 | C11 | H5 | 0.4° | 0.3° |
| C07 | C06 | C05 | H14 | 0.1° | 0.3° |
| H1 | C25 | C26 | H2 | 0.2° | 0.3° |
| H2 | C26 | C27 | H3 | 0.1° | 0.1° |
| H3 | C27 | C28 | H4 | 0.5° | 0.1° |
| H5 | C11 | C12 | H6 | 0.4° | 0.0° |
| H7 | C15 | C16 | H8 | 0.7° | 0.2° |
| H9 | C22 | C23 | H12 | 91.7° | 60.0° |
| H9 | C22 | C23 | H13 | 27.8° | 180.0° |
| H10 | C22 | C23 | H12 | 149.3° | 180.0° |
| H10 | C22 | C23 | H13 | 91.2° | 60.0° |
