A1AQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | N7 | sing | 1.36Å | 1.38Å | |
| C2 | C10 | sing | 1.47Å | 1.48Å | |
| C3 | CL1 | sing | 1.74Å | 1.76Å | |
| C15 | CL2 | sing | 1.74Å | 1.72Å | |
| C4 | N12 | sing | 1.40Å | 1.39Å | |
| C14 | N12 | sing | 1.40Å | 1.40Å | |
| C16 | N21 | sing | 1.40Å | 1.39Å | |
| N7 | C8 | doub | 1.30Å | 1.31Å | |
| C8 | N9 | sing | 1.36Å | 1.38Å | |
| C10 | N9 | sing | 1.35Å | 1.38Å | |
| N9 | C13 | sing | 1.46Å | 1.48Å | |
| C10 | O11 | doub | 1.22Å | 1.25Å | |
| C19 | F20 | sing | 1.35Å | 1.36Å | |
| N21 | S22 | sing | 1.66Å | 1.56Å | |
| S22 | N23 | sing | 1.66Å | 1.69Å | |
| S22 | O27 | doub | 1.42Å | 1.43Å | |
| S22 | O28 | doub | 1.42Å | 1.47Å | |
| N23 | C24 | sing | 1.48Å | 1.48Å | |
| N23 | C26 | sing | 1.48Å | 1.50Å | |
| C24 | C25 | sing | 1.54Å | 1.58Å | |
| C25 | C26 | sing | 1.54Å | 1.55Å | |
| C25 | F29 | sing | 1.40Å | 1.36Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 119.5° |
| C1 | C2 | C3 | 116.9° | 120.0° |
| C2 | C1 | N7 | 119.3° | 119.0° |
| C1 | C2 | C10 | 119.7° | 118.0° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C6 | C1 | N7 | 119.1° | 121.5° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C2 | C3 | C4 | 122.6° | 119.3° |
| C3 | C2 | C10 | 123.4° | 122.0° |
| C2 | C3 | CL1 | 121.6° | 120.3° |
| C3 | C4 | C5 | 119.9° | 120.4° |
| C4 | C3 | CL1 | 115.8° | 120.4° |
| C3 | C4 | N12 | 121.4° | 119.8° |
| C4 | C5 | C6 | 119.1° | 121.0° |
| C5 | C4 | N12 | 118.7° | 119.9° |
| C4 | C5 | H5 | 120.4° | 119.5° |
| C6 | C5 | H5 | 120.5° | 119.6° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C15 | C14 | C19 | 116.7° | 119.9° |
| C14 | C15 | C16 | 121.2° | 119.9° |
| C14 | C15 | CL2 | 118.2° | 120.1° |
| C15 | C14 | N12 | 121.5° | 120.1° |
| C14 | C19 | C18 | 122.8° | 120.0° |
| C19 | C14 | N12 | 121.8° | 120.0° |
| C14 | C19 | F20 | 117.2° | 120.0° |
| C15 | C16 | C17 | 122.6° | 120.0° |
| C16 | C15 | CL2 | 120.6° | 120.0° |
| C15 | C16 | N21 | 117.8° | 120.0° |
| C16 | C17 | C18 | 116.5° | 120.1° |
| C17 | C16 | N21 | 119.6° | 120.0° |
| C16 | C17 | H14 | 121.8° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.2° |
| C18 | C17 | H14 | 121.7° | 120.0° |
| C17 | C18 | H16 | 119.9° | 119.9° |
| C18 | C19 | F20 | 119.9° | 120.0° |
| C19 | C18 | H16 | 119.9° | 119.9° |
| C1 | N7 | C8 | 120.9° | 121.6° |
| C2 | C10 | N9 | 114.7° | 117.4° |
| C2 | C10 | O11 | 121.4° | 121.3° |
| C4 | N12 | C14 | 125.1° | 120.0° |
| C4 | N12 | H12 | 117.4° | 120.0° |
| C14 | N12 | H12 | 117.4° | 119.9° |
| C16 | N21 | S22 | 125.2° | 120.0° |
| C16 | N21 | H13 | 105.4° | 120.0° |
| N7 | C8 | N9 | 122.3° | 123.4° |
| N7 | C8 | H4 | 118.9° | 118.3° |
| C8 | N9 | C10 | 123.1° | 120.6° |
| C8 | N9 | C13 | 118.0° | 119.7° |
| N9 | C8 | H4 | 118.8° | 118.3° |
| C10 | N9 | C13 | 118.9° | 119.7° |
| N9 | C10 | O11 | 123.9° | 121.3° |
| N9 | C13 | H1 | 109.5° | 109.5° |
| N9 | C13 | H2 | 109.4° | 109.5° |
| N9 | C13 | H3 | 109.5° | 109.4° |
| N21 | S22 | N23 | 102.2° | 107.2° |
| N21 | S22 | O27 | 114.9° | 106.4° |
| N21 | S22 | O28 | 111.5° | 106.4° |
| S22 | N21 | H13 | 105.4° | 120.0° |
| N23 | S22 | O27 | 107.3° | 106.4° |
| N23 | S22 | O28 | 107.8° | 106.4° |
| S22 | N23 | C24 | 119.8° | 134.5° |
| S22 | N23 | C26 | 116.2° | 134.5° |
| O27 | S22 | O28 | 112.3° | 123.1° |
| C24 | N23 | C26 | 92.3° | 91.0° |
| N23 | C24 | C25 | 86.3° | 86.1° |
| N23 | C24 | H7 | 114.9° | 113.8° |
| N23 | C24 | H8 | 114.9° | 113.9° |
| N23 | C26 | C25 | 86.8° | 86.1° |
| N23 | C26 | H10 | 114.8° | 113.8° |
| N23 | C26 | H11 | 114.8° | 113.9° |
| C24 | C25 | C26 | 86.9° | 86.3° |
| C24 | C25 | F29 | 113.6° | 113.8° |
| C25 | C24 | H7 | 114.9° | 113.7° |
| C25 | C24 | H8 | 114.9° | 113.8° |
| C24 | C25 | H9 | 112.2° | 113.7° |
| C26 | C25 | F29 | 112.3° | 113.8° |
| C26 | C25 | H9 | 112.6° | 113.7° |
| C25 | C26 | H10 | 114.8° | 113.8° |
| C25 | C26 | H11 | 114.8° | 113.8° |
| F29 | C25 | H9 | 115.9° | 113.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 113.0° |
| H10 | C26 | H11 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N7 | 178.8° | 179.5° |
| C1 | C2 | C3 | C10 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | CL1 | 179.4° | 180.0° |
| C2 | C1 | N7 | C8 | 1.3° | 0.8° |
| C1 | C2 | C10 | N9 | 0.0° | 0.0° |
| C1 | C2 | C10 | O11 | 178.9° | 179.6° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C10 | 179.6° | 180.0° |
| C6 | C1 | N7 | C8 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | CL1 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | N7 | 179.1° | 179.5° |
| C2 | C3 | C4 | N12 | 179.4° | 180.0° |
| C3 | C2 | C10 | N9 | 179.8° | 180.0° |
| C3 | C2 | C10 | O11 | 1.4° | 0.3° |
| C3 | C4 | C5 | N12 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | C10 | 179.5° | 180.0° |
| C3 | C4 | N12 | C14 | 174.8° | 72.5° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | N12 | H12 | 5.2° | 107.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | CL1 | 179.6° | 180.0° |
| C5 | C4 | N12 | C14 | 5.8° | 107.5° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | N12 | H12 | 174.2° | 72.4° |
| C5 | C6 | C1 | N7 | 178.8° | 179.5° |
| C6 | C5 | C4 | N12 | 179.2° | 180.0° |
| C15 | C14 | C19 | N12 | 177.9° | 180.0° |
| C14 | C15 | C16 | CL2 | 178.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C15 | C14 | N12 | C4 | 110.7° | 162.2° |
| C14 | C15 | C16 | N21 | 178.8° | 180.0° |
| C15 | C14 | C19 | F20 | 177.3° | 179.8° |
| C15 | C14 | N12 | H12 | 69.3° | 17.9° |
| C19 | C14 | C15 | C16 | 1.0° | 0.0° |
| C14 | C19 | C18 | C17 | 1.4° | 0.0° |
| C14 | C19 | C18 | F20 | 177.4° | 179.8° |
| C19 | C14 | C15 | CL2 | 179.0° | 180.0° |
| C19 | C14 | N12 | C4 | 67.1° | 17.9° |
| C19 | C14 | N12 | H12 | 112.9° | 162.1° |
| C14 | C19 | C18 | H16 | 178.6° | 179.7° |
| C15 | C16 | C17 | N21 | 179.1° | 179.9° |
| C15 | C16 | C17 | C18 | 1.3° | 0.1° |
| C16 | C15 | C14 | N12 | 178.9° | 180.0° |
| C15 | C16 | N21 | S22 | 170.6° | 144.7° |
| C15 | C16 | N21 | H13 | 67.4° | 35.3° |
| C15 | C16 | C17 | H14 | 178.7° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.0° | 0.0° |
| C17 | C16 | C15 | CL2 | 178.2° | 180.0° |
| C17 | C16 | N21 | S22 | 10.3° | 35.3° |
| C17 | C16 | N21 | H13 | 111.8° | 144.6° |
| C16 | C17 | C18 | H16 | 178.0° | 179.7° |
| C17 | C18 | C19 | H16 | 180.0° | 179.7° |
| C18 | C17 | C16 | N21 | 179.7° | 180.0° |
| C17 | C18 | C19 | F20 | 178.8° | 179.8° |
| C18 | C19 | C14 | N12 | 178.1° | 180.0° |
| C19 | C18 | C17 | H14 | 177.9° | 180.0° |
| N7 | C1 | C2 | C10 | 0.7° | 0.5° |
| C1 | N7 | C8 | N9 | 1.1° | 0.5° |
| C1 | N7 | C8 | H4 | 178.9° | 179.4° |
| N7 | C1 | C6 | H6 | 1.2° | 0.5° |
| C10 | C2 | C3 | CL1 | 0.9° | 0.0° |
| C2 | C10 | N9 | C8 | 0.2° | 0.3° |
| C2 | C10 | N9 | O11 | 178.8° | 179.7° |
| C2 | C10 | N9 | C13 | 179.2° | 179.7° |
| CL1 | C3 | C4 | N12 | 0.2° | 0.1° |
| CL2 | C15 | C14 | N12 | 3.1° | 0.0° |
| CL2 | C15 | C16 | N21 | 0.9° | 0.1° |
| C4 | N12 | C14 | H12 | 180.0° | 180.0° |
| N12 | C4 | C5 | H5 | 0.9° | 0.0° |
| N12 | C14 | C19 | F20 | 0.6° | 0.2° |
| C16 | N21 | S22 | H13 | 122.1° | 180.0° |
| C16 | N21 | S22 | N23 | 64.7° | 60.1° |
| C16 | N21 | S22 | O27 | 51.1° | 173.6° |
| C16 | N21 | S22 | O28 | 179.6° | 53.5° |
| N21 | C16 | C17 | H14 | 0.4° | 0.0° |
| N7 | C8 | N9 | H4 | 180.0° | 179.9° |
| N7 | C8 | N9 | C10 | 0.3° | 0.0° |
| N7 | C8 | N9 | C13 | 179.7° | 179.9° |
| C8 | N9 | C10 | C13 | 179.4° | 180.0° |
| C8 | N9 | C10 | O11 | 179.1° | 179.9° |
| C8 | N9 | C13 | H1 | 180.0° | 90.1° |
| C8 | N9 | C13 | H2 | 60.0° | 30.0° |
| C8 | N9 | C13 | H3 | 60.0° | 149.9° |
| C10 | N9 | C13 | H1 | 0.6° | 90.0° |
| C10 | N9 | C13 | H2 | 120.6° | 150.0° |
| C10 | N9 | C13 | H3 | 119.4° | 30.0° |
| C10 | N9 | C8 | H4 | 179.7° | 180.0° |
| C13 | N9 | C10 | O11 | 0.4° | 0.0° |
| N9 | C13 | H1 | H2 | 120.0° | 120.0° |
| N9 | C13 | H1 | H3 | 120.0° | 120.0° |
| N9 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | N9 | C8 | H4 | 0.3° | 0.0° |
| F20 | C19 | C18 | H16 | 1.2° | 0.1° |
| N21 | S22 | N23 | O27 | 121.3° | 113.6° |
| N21 | S22 | N23 | O28 | 117.6° | 113.6° |
| N21 | S22 | O27 | O28 | 128.9° | 123.0° |
| N21 | S22 | N23 | C24 | 88.7° | 90.0° |
| N21 | S22 | N23 | C26 | 161.8° | 90.0° |
| N23 | S22 | O27 | O28 | 118.3° | 122.9° |
| S22 | N23 | C24 | C26 | 122.2° | 180.0° |
| S22 | N23 | C24 | C25 | 143.2° | 155.4° |
| S22 | N23 | C26 | C25 | 146.3° | 155.4° |
| S22 | N23 | C24 | H7 | 27.4° | 41.1° |
| S22 | N23 | C24 | H8 | 101.0° | 90.3° |
| S22 | N23 | C26 | H10 | 97.7° | 90.3° |
| S22 | N23 | C26 | H11 | 30.4° | 41.0° |
| N23 | S22 | N21 | H13 | 173.2° | 120.0° |
| O27 | S22 | N23 | C24 | 150.0° | 23.6° |
| O27 | S22 | N23 | C26 | 40.5° | 156.4° |
| O27 | S22 | N21 | H13 | 71.0° | 6.4° |
| O28 | S22 | N23 | C24 | 28.8° | 156.4° |
| O28 | S22 | N23 | C26 | 80.6° | 23.5° |
| O28 | S22 | N21 | H13 | 58.3° | 126.5° |
| N23 | C24 | C25 | H7 | 115.8° | 114.3° |
| N23 | C24 | C25 | H8 | 115.8° | 114.4° |
| C24 | N23 | C26 | C25 | 21.3° | 24.6° |
| N23 | C24 | C25 | F29 | 133.2° | 138.0° |
| N23 | C24 | H7 | H8 | 131.0° | 131.9° |
| N23 | C24 | C25 | H9 | 92.9° | 90.8° |
| C24 | N23 | C26 | H10 | 137.3° | 89.7° |
| C24 | N23 | C26 | H11 | 94.6° | 139.0° |
| N23 | C26 | C25 | H10 | 115.9° | 114.3° |
| N23 | C26 | C25 | H11 | 115.9° | 114.5° |
| N23 | C26 | C25 | F29 | 134.4° | 138.0° |
| C26 | N23 | C24 | H7 | 94.8° | 138.9° |
| C26 | N23 | C24 | H8 | 136.8° | 89.7° |
| N23 | C26 | C25 | H9 | 92.7° | 90.8° |
| N23 | C26 | H10 | H11 | 130.7° | 131.8° |
| C24 | C25 | C26 | F29 | 114.3° | 114.4° |
| C24 | C25 | C26 | H9 | 112.8° | 114.3° |
| C24 | C25 | F29 | H9 | 132.1° | 131.7° |
| C25 | C24 | H7 | H8 | 131.1° | 131.6° |
| C24 | C25 | C26 | H10 | 136.0° | 90.7° |
| C24 | C25 | C26 | H11 | 95.9° | 138.0° |
| C26 | C25 | F29 | H9 | 131.3° | 131.6° |
| C26 | C25 | C24 | H7 | 95.5° | 137.9° |
| C26 | C25 | C24 | H8 | 136.0° | 90.9° |
| C25 | C26 | H10 | H11 | 130.8° | 131.7° |
| F29 | C25 | C24 | H7 | 17.4° | 107.7° |
| F29 | C25 | C24 | H8 | 111.0° | 23.5° |
| F29 | C25 | C26 | H10 | 109.7° | 23.7° |
| F29 | C25 | C26 | H11 | 18.4° | 107.6° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H7 | C24 | C25 | H9 | 151.3° | 23.6° |
| H8 | C24 | C25 | H9 | 22.9° | 154.8° |
| H9 | C25 | C26 | H10 | 23.2° | 155.0° |
| H9 | C25 | C26 | H11 | 151.3° | 23.7° |
| H14 | C17 | C18 | H16 | 2.0° | 0.3° |
