QY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | N | sing | 1.42Å | 1.39Å | |
| N | C1 | doub | 1.29Å | 1.32Å | |
| C1 | N1 | sing | 1.38Å | 1.30Å | |
| C1 | S | sing | 1.77Å | 1.74Å | |
| N1 | C2 | sing | 1.33Å | 1.36Å | |
| S | C3 | doub | 1.56Å | 1.72Å | |
| C2 | C3 | sing | 1.39Å | 1.47Å | |
| C2 | O1 | doub | 1.22Å | 1.20Å | |
| C3 | C4 | sing | 1.51Å | 1.34Å | |
| C11 | C10 | doub | 1.37Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| C10 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | C8 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| S | H13 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | N | 109.6° | 113.9° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | N | C1 | 113.5° | 120.0° |
| N | C1 | N1 | 124.7° | 128.0° |
| N | C1 | S | 119.3° | 128.1° |
| N1 | C1 | S | 115.9° | 103.9° |
| C1 | N1 | C2 | 112.5° | 113.4° |
| C1 | N1 | H1 | 123.8° | 123.3° |
| C1 | S | C3 | 89.6° | 97.7° |
| C1 | S | H13 | 114.2° | 102.8° |
| N1 | C2 | C3 | 113.3° | 117.4° |
| N1 | C2 | O1 | 124.7° | 121.3° |
| C2 | N1 | H1 | 123.8° | 123.3° |
| S | C3 | C2 | 108.7° | 107.6° |
| S | C3 | C4 | 130.0° | 126.2° |
| C3 | S | H13 | 114.2° | 103.0° |
| C3 | C2 | O1 | 122.0° | 121.3° |
| C2 | C3 | C4 | 121.3° | 126.2° |
| C3 | C4 | C5 | 132.0° | 109.4° |
| C3 | C4 | H5 | 103.6° | 109.5° |
| C3 | C4 | H6 | 103.6° | 109.5° |
| C10 | C11 | C12 | 119.5° | 118.1° |
| C11 | C10 | C9 | 118.8° | 119.9° |
| C10 | C11 | H10 | 120.2° | 120.9° |
| C11 | C10 | H11 | 120.6° | 120.0° |
| C11 | C12 | C13 | 123.3° | 121.4° |
| C11 | C12 | C8 | 118.0° | 119.0° |
| C12 | C11 | H10 | 120.2° | 120.9° |
| C12 | C13 | C5 | 121.4° | 119.6° |
| C13 | C12 | C8 | 118.6° | 119.6° |
| C12 | C13 | H7 | 119.3° | 120.2° |
| C13 | C5 | C4 | 121.6° | 119.5° |
| C13 | C5 | C6 | 119.2° | 120.9° |
| C5 | C13 | H7 | 119.3° | 120.2° |
| C4 | C5 | C6 | 119.0° | 119.6° |
| C5 | C4 | H5 | 103.6° | 109.4° |
| C5 | C4 | H6 | 103.6° | 109.5° |
| C10 | C9 | N2 | 124.7° | 121.8° |
| C9 | C10 | H11 | 120.6° | 120.1° |
| C10 | C9 | H12 | 117.7° | 119.1° |
| C12 | C8 | N2 | 121.7° | 119.8° |
| C12 | C8 | C7 | 119.2° | 119.1° |
| C5 | C6 | C7 | 121.2° | 121.1° |
| C5 | C6 | H9 | 119.4° | 119.5° |
| C9 | N2 | C8 | 117.2° | 121.3° |
| N2 | C9 | H12 | 117.7° | 119.1° |
| N2 | C8 | C7 | 119.0° | 121.1° |
| C8 | C7 | C6 | 120.3° | 119.8° |
| C8 | C7 | H8 | 119.8° | 120.1° |
| C6 | C7 | H8 | 119.8° | 120.1° |
| C7 | C6 | H9 | 119.4° | 119.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H4 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | N | C1 | 178.6° | 180.0° |
| O | C | H2 | H3 | 120.0° | 120.1° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | N | C1 | N1 | 134.5° | 180.0° |
| O | N | C1 | S | 48.2° | 0.5° |
| N | O | C | H2 | 180.0° | 60.1° |
| N | O | C | H3 | 60.0° | 60.0° |
| N | O | C | H4 | 60.0° | 180.0° |
| N | C1 | N1 | S | 177.4° | 179.6° |
| N | C1 | N1 | C2 | 177.9° | 180.0° |
| N | C1 | S | C3 | 177.6° | 180.0° |
| N | C1 | N1 | H1 | 2.1° | 0.3° |
| N | C1 | S | H13 | 65.9° | 74.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C1 | S | C3 | 0.1° | 0.4° |
| C1 | N1 | C2 | C3 | 0.9° | 0.3° |
| C1 | N1 | C2 | O1 | 177.2° | 179.7° |
| N1 | C1 | S | H13 | 116.5° | 105.7° |
| S | C1 | N1 | C2 | 0.5° | 0.4° |
| C1 | S | C3 | H13 | 116.5° | 105.1° |
| C1 | S | C3 | C2 | 0.4° | 0.2° |
| C1 | S | C3 | C4 | 179.2° | 179.8° |
| S | C1 | N1 | H1 | 179.5° | 179.9° |
| N1 | C2 | C3 | S | 0.8° | 0.0° |
| N1 | C2 | C3 | O1 | 178.1° | 180.0° |
| N1 | C2 | C3 | C4 | 178.8° | 180.0° |
| S | C3 | C2 | C4 | 179.6° | 180.0° |
| S | C3 | C2 | O1 | 177.3° | 180.0° |
| S | C3 | C4 | C5 | 17.2° | 95.0° |
| S | C3 | C4 | H5 | 105.6° | 145.0° |
| S | C3 | C4 | H6 | 140.1° | 25.0° |
| C2 | C3 | C4 | C5 | 163.3° | 85.0° |
| C3 | C2 | N1 | H1 | 179.2° | 180.0° |
| C2 | C3 | C4 | H5 | 73.9° | 35.0° |
| C2 | C3 | C4 | H6 | 40.4° | 155.0° |
| C2 | C3 | S | H13 | 116.1° | 105.3° |
| O1 | C2 | C3 | C4 | 3.1° | 0.0° |
| O1 | C2 | N1 | H1 | 2.8° | 0.0° |
| C3 | C4 | C5 | C13 | 7.5° | 89.8° |
| C3 | C4 | C5 | H5 | 122.9° | 120.0° |
| C3 | C4 | C5 | H6 | 122.9° | 120.0° |
| C3 | C4 | C5 | C6 | 176.7° | 90.0° |
| C3 | C4 | H5 | H6 | 110.0° | 120.0° |
| C4 | C3 | S | H13 | 64.4° | 74.7° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 176.5° | 180.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C8 | 1.3° | 0.0° |
| C11 | C10 | C9 | N2 | 2.1° | 0.0° |
| C11 | C10 | C9 | H12 | 177.9° | 180.0° |
| C11 | C12 | C13 | C8 | 177.8° | 180.0° |
| C11 | C12 | C13 | C5 | 177.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | C8 | N2 | 0.8° | 0.0° |
| C11 | C12 | C8 | C7 | 178.3° | 180.0° |
| C11 | C12 | C13 | H7 | 3.0° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C13 | C5 | H7 | 180.0° | 180.0° |
| C12 | C13 | C5 | C4 | 174.5° | 180.0° |
| C12 | C13 | C5 | C6 | 1.4° | 0.2° |
| C13 | C12 | C8 | N2 | 177.1° | 180.0° |
| C13 | C12 | C8 | C7 | 0.5° | 0.0° |
| C13 | C12 | C11 | H10 | 3.5° | 0.0° |
| C13 | C5 | C4 | C6 | 175.9° | 179.8° |
| C5 | C13 | C12 | C8 | 0.7° | 0.0° |
| C13 | C5 | C6 | C7 | 0.8° | 0.5° |
| C13 | C5 | C4 | H5 | 115.4° | 150.3° |
| C13 | C5 | C4 | H6 | 130.3° | 30.2° |
| C13 | C5 | C6 | H9 | 179.2° | 179.8° |
| C4 | C5 | C6 | C7 | 175.2° | 179.8° |
| C5 | C4 | H5 | H6 | 110.0° | 120.0° |
| C4 | C5 | C13 | H7 | 5.5° | 0.0° |
| C4 | C5 | C6 | H9 | 4.8° | 0.0° |
| C10 | C9 | N2 | H12 | 180.0° | 180.0° |
| C10 | C9 | N2 | C8 | 2.6° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C12 | C8 | N2 | C9 | 1.1° | 0.1° |
| C12 | C8 | N2 | C7 | 177.6° | 179.9° |
| C12 | C8 | C7 | C6 | 1.0° | 0.2° |
| C8 | C12 | C13 | H7 | 179.3° | 180.0° |
| C12 | C8 | C7 | H8 | 179.0° | 180.0° |
| C8 | C12 | C11 | H10 | 178.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.5° |
| C5 | C6 | C7 | H9 | 180.0° | 179.8° |
| C6 | C5 | C4 | H5 | 60.4° | 30.0° |
| C6 | C5 | C4 | H6 | 53.8° | 150.0° |
| C6 | C5 | C13 | H7 | 178.7° | 179.8° |
| C5 | C6 | C7 | H8 | 179.6° | 179.7° |
| C9 | N2 | C8 | C7 | 176.5° | 180.0° |
| N2 | C9 | C10 | H11 | 177.9° | 180.0° |
| N2 | C8 | C7 | C6 | 176.6° | 179.7° |
| N2 | C8 | C7 | H8 | 3.4° | 0.1° |
| C8 | N2 | C9 | H12 | 177.4° | 180.0° |
| C8 | C7 | C6 | H8 | 180.0° | 179.8° |
| C8 | C7 | C6 | H9 | 179.6° | 179.8° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H8 | C7 | C6 | H9 | 0.4° | 0.0° |
| H10 | C11 | C10 | H11 | 0.0° | 0.0° |
| H11 | C10 | C9 | H12 | 2.1° | 0.0° |
