QYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| N5 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.48Å | |
| N4 | C8 | trip | 1.14Å | 1.14Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C4 | sing | 1.47Å | 1.42Å | Aromatic |
| N3 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.34Å | |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C12 | C11 | 122.9° | 121.1° |
| C12 | N5 | C13 | 117.3° | 121.9° |
| N5 | C12 | H9 | 118.5° | 119.4° |
| C12 | C11 | C10 | 119.4° | 119.3° |
| C12 | C11 | H8 | 120.3° | 120.4° |
| C11 | C12 | H9 | 118.6° | 119.5° |
| N5 | C13 | C9 | 124.2° | 120.5° |
| N5 | C13 | H10 | 117.9° | 119.7° |
| C11 | C10 | C9 | 119.6° | 118.3° |
| C11 | C10 | H7 | 120.2° | 120.8° |
| C10 | C11 | H8 | 120.3° | 120.3° |
| C13 | C9 | C10 | 116.1° | 118.9° |
| C13 | C9 | C6 | 122.2° | 120.5° |
| C9 | C13 | H10 | 117.9° | 119.7° |
| C10 | C9 | C6 | 121.6° | 120.6° |
| C9 | C10 | H7 | 120.2° | 120.9° |
| C9 | C6 | C7 | 130.3° | 125.5° |
| C9 | C6 | N3 | 123.2° | 125.5° |
| N4 | C8 | C7 | 176.6° | 180.0° |
| C7 | C6 | N3 | 106.5° | 109.0° |
| C6 | C7 | C8 | 125.8° | 126.9° |
| C6 | C7 | C4 | 108.0° | 106.1° |
| C6 | N3 | C5 | 110.3° | 110.5° |
| C6 | N3 | H6 | 124.9° | 124.7° |
| C8 | C7 | C4 | 126.0° | 126.9° |
| C7 | C4 | C5 | 106.4° | 106.4° |
| C7 | C4 | C3 | 135.8° | 134.8° |
| N3 | C5 | C4 | 108.7° | 107.9° |
| N3 | C5 | N6 | 127.9° | 133.6° |
| C5 | N3 | H6 | 124.9° | 124.8° |
| C5 | C4 | C3 | 117.7° | 118.8° |
| C4 | C5 | N6 | 123.4° | 118.5° |
| C4 | C3 | N2 | 121.4° | 120.9° |
| C4 | C3 | N1 | 118.8° | 118.4° |
| C5 | N6 | C2 | 114.6° | 120.7° |
| N2 | C3 | N1 | 119.8° | 120.8° |
| C3 | N2 | H4 | 109.5° | 120.0° |
| C3 | N2 | H5 | 109.4° | 120.0° |
| C3 | N1 | C2 | 118.6° | 120.9° |
| N6 | C2 | N1 | 126.9° | 122.7° |
| N6 | C2 | C1 | 114.6° | 118.7° |
| N1 | C2 | C1 | 118.5° | 118.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | N2 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C12 | C11 | H9 | 180.0° | 179.7° |
| N5 | C12 | C11 | C10 | 8.3° | 0.0° |
| C12 | N5 | C13 | C9 | 0.3° | 0.7° |
| N5 | C12 | C11 | H8 | 171.7° | 180.0° |
| C12 | N5 | C13 | H10 | 179.7° | 179.9° |
| C11 | C12 | N5 | C13 | 4.7° | 0.4° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 7.3° | 0.1° |
| C12 | C11 | C10 | H7 | 172.7° | 180.0° |
| N5 | C13 | C9 | H10 | 180.0° | 179.2° |
| N5 | C13 | C9 | C10 | 0.4° | 0.7° |
| N5 | C13 | C9 | C6 | 177.7° | 179.7° |
| C13 | N5 | C12 | H9 | 175.3° | 180.0° |
| C11 | C10 | C9 | C13 | 3.1° | 0.4° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C6 | 178.7° | 180.0° |
| C10 | C11 | C12 | H9 | 171.7° | 179.7° |
| C13 | C9 | C10 | C6 | 178.2° | 179.6° |
| C13 | C9 | C6 | C7 | 26.4° | 45.4° |
| C13 | C9 | C6 | N3 | 153.3° | 134.2° |
| C13 | C9 | C10 | H7 | 176.9° | 179.7° |
| C10 | C9 | C6 | C7 | 155.5° | 135.0° |
| C10 | C9 | C6 | N3 | 24.8° | 45.4° |
| C9 | C10 | C11 | H8 | 172.6° | 180.0° |
| C10 | C9 | C13 | H10 | 179.6° | 179.9° |
| C9 | C6 | C7 | N3 | 179.8° | 179.7° |
| C9 | C6 | C7 | C8 | 2.0° | 0.3° |
| C9 | C6 | C7 | C4 | 177.6° | 180.0° |
| C9 | C6 | N3 | C5 | 177.2° | 179.9° |
| C9 | C6 | N3 | H6 | 2.8° | 0.2° |
| C6 | C9 | C10 | H7 | 1.3° | 0.1° |
| C6 | C9 | C13 | H10 | 2.3° | 0.4° |
| N4 | C8 | C7 | C6 | 37.5° | 27.1° |
| N4 | C8 | C7 | C4 | 137.4° | 153.3° |
| C6 | C7 | C8 | C4 | 174.8° | 179.6° |
| C7 | C6 | N3 | C5 | 3.0° | 0.3° |
| C6 | C7 | C4 | C5 | 1.4° | 0.3° |
| C6 | C7 | C4 | C3 | 177.3° | 179.9° |
| C7 | C6 | N3 | H6 | 177.0° | 179.8° |
| N3 | C6 | C7 | C8 | 178.2° | 180.0° |
| N3 | C6 | C7 | C4 | 2.6° | 0.4° |
| C6 | N3 | C5 | H6 | 180.0° | 179.9° |
| C6 | N3 | C5 | C4 | 2.2° | 0.0° |
| C6 | N3 | C5 | N6 | 179.3° | 179.7° |
| C8 | C7 | C4 | C5 | 177.0° | 180.0° |
| C8 | C7 | C4 | C3 | 7.1° | 0.2° |
| C7 | C4 | C5 | N3 | 0.4° | 0.2° |
| C7 | C4 | C5 | C3 | 176.8° | 179.8° |
| C7 | C4 | C5 | N6 | 179.0° | 180.0° |
| C7 | C4 | C3 | N2 | 4.2° | 0.3° |
| C7 | C4 | C3 | N1 | 177.4° | 179.7° |
| N3 | C5 | C4 | N6 | 178.6° | 179.8° |
| N3 | C5 | C4 | C3 | 176.3° | 180.0° |
| N3 | C5 | N6 | C2 | 177.4° | 179.8° |
| C5 | C4 | C3 | N2 | 179.8° | 180.0° |
| C5 | C4 | C3 | N1 | 1.9° | 0.1° |
| C4 | C5 | N6 | C2 | 0.9° | 0.5° |
| C4 | C5 | N3 | H6 | 177.8° | 179.9° |
| C3 | C4 | C5 | N6 | 2.3° | 0.2° |
| C4 | C3 | N2 | N1 | 178.4° | 179.9° |
| C4 | C3 | N1 | C2 | 0.3° | 0.1° |
| C4 | C3 | N2 | H4 | 178.3° | 180.0° |
| C4 | C3 | N2 | H5 | 61.7° | 0.0° |
| C5 | N6 | C2 | N1 | 0.9° | 0.5° |
| C5 | N6 | C2 | C1 | 179.5° | 179.7° |
| N6 | C5 | N3 | H6 | 0.7° | 0.2° |
| N2 | C3 | N1 | C2 | 178.7° | 180.0° |
| C3 | N2 | H4 | H5 | 120.0° | 180.0° |
| C3 | N1 | C2 | N6 | 1.2° | 0.2° |
| C3 | N1 | C2 | C1 | 179.2° | 180.0° |
| N1 | C3 | N2 | H4 | 0.0° | 0.0° |
| N1 | C3 | N2 | H5 | 120.0° | 179.9° |
| N6 | C2 | N1 | C1 | 179.7° | 179.7° |
| N6 | C2 | C1 | H1 | 0.0° | 90.2° |
| N6 | C2 | C1 | H2 | 120.0° | 29.8° |
| N6 | C2 | C1 | H3 | 120.0° | 149.7° |
| N1 | C2 | C1 | H1 | 179.7° | 90.0° |
| N1 | C2 | C1 | H2 | 59.7° | 150.0° |
| N1 | C2 | C1 | H3 | 60.3° | 30.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C10 | C11 | H8 | 7.3° | 0.0° |
| H8 | C11 | C12 | H9 | 8.3° | 0.3° |
