QOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | N1 | sing | 1.40Å | 1.25Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C8 | sing | 1.40Å | 1.42Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| N1 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C8 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| S | C | sing | 1.76Å | 1.76Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| CL | C3 | sing | 1.74Å | 1.73Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.36Å | |
| C2 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C6 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C12 | N3 | 109.5° | 109.6° |
| C12 | N2 | C7 | 104.1° | 109.7° |
| N2 | C12 | H8 | 125.2° | 125.2° |
| C12 | N3 | N1 | 107.3° | 107.0° |
| N3 | C12 | H8 | 125.2° | 125.2° |
| N2 | C7 | N1 | 108.4° | 107.4° |
| N2 | C7 | C8 | 129.1° | 132.9° |
| N3 | N1 | C7 | 110.7° | 106.2° |
| N3 | N1 | C9 | 125.0° | 133.1° |
| N1 | C7 | C8 | 122.5° | 119.7° |
| C7 | N1 | C9 | 124.3° | 120.6° |
| C7 | C8 | N | 119.4° | 120.4° |
| C7 | C8 | C10 | 114.7° | 119.1° |
| C8 | N | S | 122.6° | 120.0° |
| N | C8 | C10 | 125.9° | 120.4° |
| C8 | N | H11 | 106.1° | 120.1° |
| N | S | O1 | 108.6° | 106.4° |
| N | S | C | 118.2° | 107.2° |
| N | S | O2 | 108.1° | 106.4° |
| S | N | H11 | 106.1° | 120.0° |
| N1 | C9 | C11 | 116.4° | 120.7° |
| N1 | C9 | H5 | 121.8° | 119.7° |
| O1 | S | C | 103.5° | 106.4° |
| O1 | S | O2 | 107.6° | 123.2° |
| C8 | C10 | C11 | 120.6° | 119.6° |
| C8 | C10 | H6 | 119.7° | 120.2° |
| C | S | O2 | 110.4° | 106.4° |
| S | C | C1 | 122.2° | 120.0° |
| S | C | C2 | 118.6° | 120.0° |
| C | C1 | C3 | 121.0° | 120.0° |
| C1 | C | C2 | 119.2° | 120.0° |
| C | C1 | H10 | 119.5° | 120.0° |
| C1 | C3 | CL | 122.4° | 120.0° |
| C1 | C3 | C5 | 119.7° | 120.1° |
| C3 | C1 | H10 | 119.5° | 120.0° |
| C | C2 | O | 118.7° | 120.0° |
| C | C2 | C4 | 120.1° | 119.9° |
| CL | C3 | C5 | 117.9° | 119.9° |
| C3 | C5 | C4 | 118.9° | 120.0° |
| C3 | C5 | H1 | 120.5° | 120.0° |
| O | C2 | C4 | 121.2° | 120.1° |
| C2 | O | C6 | 125.0° | 117.0° |
| C2 | C4 | C5 | 121.1° | 120.0° |
| C2 | C4 | H9 | 119.5° | 120.0° |
| O | C6 | H2 | 109.5° | 109.5° |
| O | C6 | H3 | 109.5° | 109.4° |
| O | C6 | H4 | 109.5° | 109.5° |
| C4 | C5 | H1 | 120.6° | 120.0° |
| C5 | C4 | H9 | 119.5° | 120.0° |
| C9 | C11 | C10 | 121.6° | 120.3° |
| C11 | C9 | H5 | 121.8° | 119.6° |
| C9 | C11 | H7 | 119.2° | 119.9° |
| C11 | C10 | H6 | 119.7° | 120.2° |
| C10 | C11 | H7 | 119.2° | 119.8° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C12 | N3 | H8 | 180.0° | 179.9° |
| N2 | C12 | N3 | N1 | 0.1° | 0.3° |
| C12 | N2 | C7 | N1 | 0.5° | 0.1° |
| C12 | N2 | C7 | C8 | 180.0° | 179.8° |
| N3 | C12 | N2 | C7 | 0.3° | 0.1° |
| C12 | N3 | N1 | C7 | 0.4° | 0.3° |
| C12 | N3 | N1 | C9 | 179.9° | 180.0° |
| N2 | C7 | N1 | N3 | 0.6° | 0.2° |
| N2 | C7 | N1 | C8 | 179.6° | 179.9° |
| N2 | C7 | C8 | N | 0.7° | 0.1° |
| N2 | C7 | N1 | C9 | 179.9° | 179.9° |
| N2 | C7 | C8 | C10 | 179.4° | 179.9° |
| C7 | N2 | C12 | H8 | 179.7° | 180.0° |
| N3 | N1 | C7 | C9 | 179.5° | 179.7° |
| N3 | N1 | C7 | C8 | 179.9° | 179.7° |
| N3 | N1 | C9 | C11 | 178.8° | 180.0° |
| N3 | N1 | C9 | H5 | 1.2° | 0.1° |
| N1 | N3 | C12 | H8 | 180.0° | 179.9° |
| N1 | C7 | C8 | N | 179.9° | 180.0° |
| N1 | C7 | C8 | C10 | 1.1° | 0.0° |
| C7 | N1 | C9 | C11 | 0.6° | 0.3° |
| C7 | N1 | C9 | H5 | 179.3° | 179.7° |
| C7 | C8 | N | C10 | 178.6° | 180.0° |
| C7 | C8 | N | S | 177.6° | 176.8° |
| C8 | C7 | N1 | C9 | 0.3° | 0.0° |
| C7 | C8 | C10 | C11 | 1.0° | 0.4° |
| C7 | C8 | C10 | H6 | 179.0° | 180.0° |
| C7 | C8 | N | H11 | 55.8° | 3.1° |
| C8 | N | S | H11 | 121.8° | 180.0° |
| C8 | N | S | O1 | 155.6° | 48.6° |
| C8 | N | S | C | 87.1° | 65.0° |
| C8 | N | S | O2 | 39.2° | 178.5° |
| N | C8 | C10 | C11 | 179.6° | 179.7° |
| N | C8 | C10 | H6 | 0.4° | 0.1° |
| N | S | O1 | C | 126.4° | 114.1° |
| N | S | O1 | O2 | 116.7° | 123.0° |
| S | N | C8 | C10 | 1.0° | 3.2° |
| N | S | C | O2 | 125.1° | 113.5° |
| N | S | C | C1 | 31.1° | 116.1° |
| N | S | C | C2 | 149.5° | 64.0° |
| N1 | C9 | C11 | H5 | 180.0° | 179.9° |
| N1 | C9 | C11 | C10 | 0.7° | 0.7° |
| N1 | C9 | C11 | H7 | 179.3° | 179.9° |
| O1 | S | C | O2 | 114.9° | 132.9° |
| O1 | S | C | C1 | 151.1° | 2.6° |
| O1 | S | C | C2 | 29.5° | 177.5° |
| O1 | S | N | H11 | 82.6° | 131.4° |
| C8 | C10 | C11 | C9 | 0.1° | 0.7° |
| C8 | C10 | C11 | H6 | 180.0° | 179.6° |
| C8 | C10 | C11 | H7 | 179.9° | 179.9° |
| C10 | C8 | N | H11 | 122.8° | 176.9° |
| S | C | C1 | C2 | 179.4° | 179.9° |
| S | C | C1 | C3 | 179.4° | 180.0° |
| S | C | C2 | O | 0.7° | 0.1° |
| S | C | C2 | C4 | 180.0° | 179.7° |
| S | C | C1 | H10 | 0.6° | 0.1° |
| C | S | N | H11 | 34.7° | 115.1° |
| O2 | S | C | C1 | 94.0° | 130.4° |
| O2 | S | C | C2 | 85.4° | 49.6° |
| O2 | S | N | H11 | 160.9° | 1.5° |
| C | C1 | C3 | H10 | 180.0° | 179.9° |
| C | C1 | C3 | CL | 179.7° | 179.9° |
| C | C1 | C3 | C5 | 0.1° | 0.2° |
| C1 | C | C2 | O | 179.9° | 180.0° |
| C1 | C | C2 | C4 | 0.5° | 0.3° |
| C3 | C1 | C | C2 | 0.0° | 0.1° |
| C1 | C3 | CL | C5 | 179.8° | 179.8° |
| C1 | C3 | C5 | C4 | 0.3° | 0.2° |
| C1 | C3 | C5 | H1 | 179.7° | 179.8° |
| C | C2 | O | C4 | 179.4° | 179.7° |
| C | C2 | O | C6 | 151.2° | 174.3° |
| C | C2 | C4 | C5 | 0.9° | 0.3° |
| C | C2 | C4 | H9 | 179.1° | 179.7° |
| C2 | C | C1 | H10 | 180.0° | 180.0° |
| CL | C3 | C5 | C4 | 179.8° | 180.0° |
| CL | C3 | C5 | H1 | 0.1° | 0.0° |
| CL | C3 | C1 | H10 | 0.3° | 0.0° |
| C3 | C5 | C4 | C2 | 0.8° | 0.0° |
| C3 | C5 | C4 | H1 | 180.0° | 180.0° |
| C3 | C5 | C4 | H9 | 179.2° | 180.0° |
| C5 | C3 | C1 | H10 | 179.9° | 179.7° |
| O | C2 | C4 | C5 | 179.7° | 180.0° |
| C2 | O | C6 | H2 | 180.0° | 55.1° |
| C2 | O | C6 | H3 | 60.0° | 64.9° |
| C2 | O | C6 | H4 | 60.0° | 175.1° |
| O | C2 | C4 | H9 | 0.3° | 0.1° |
| C4 | C2 | O | C6 | 29.4° | 5.3° |
| C2 | C4 | C5 | H9 | 180.0° | 180.0° |
| C2 | C4 | C5 | H1 | 179.2° | 180.0° |
| O | C6 | H2 | H3 | 120.0° | 120.0° |
| O | C6 | H2 | H4 | 120.0° | 120.0° |
| O | C6 | H3 | H4 | 120.0° | 119.9° |
| C9 | C11 | C10 | H7 | 180.0° | 179.4° |
| C9 | C11 | C10 | H6 | 179.9° | 179.7° |
| C10 | C11 | C9 | H5 | 179.2° | 179.4° |
| H1 | C5 | C4 | H9 | 0.8° | 0.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C9 | C11 | H7 | 0.7° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.3° |
