QWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C4 | sing | 1.51Å | 1.50Å | |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.89Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N5 | sing | 1.40Å | 1.42Å | |
| N5 | C7 | sing | 1.35Å | 1.35Å | |
| O10 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C12 | sing | 1.53Å | 1.51Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C4 | N3 | 116.3° | 119.6° |
| C13 | C4 | C2 | 122.9° | 119.5° |
| C4 | C13 | H24 | 109.5° | 109.5° |
| C4 | C13 | H23 | 109.5° | 109.5° |
| C4 | C13 | H22 | 109.4° | 109.5° |
| C4 | N3 | C8 | 120.1° | 121.9° |
| N3 | C4 | C2 | 120.8° | 120.8° |
| N3 | C8 | C14 | 116.6° | 119.6° |
| N3 | C8 | C6 | 121.6° | 120.8° |
| C14 | C8 | C6 | 121.8° | 119.6° |
| C8 | C14 | H27 | 109.5° | 109.4° |
| C8 | C14 | H26 | 109.5° | 109.5° |
| C8 | C14 | H25 | 109.5° | 109.5° |
| C4 | C2 | C1 | 120.0° | 119.0° |
| C4 | C2 | BR1 | 120.5° | 120.5° |
| C8 | C6 | C1 | 119.9° | 119.1° |
| C8 | C6 | H16 | 120.1° | 120.5° |
| C1 | C2 | BR1 | 119.5° | 120.5° |
| C2 | C1 | C6 | 117.6° | 118.3° |
| C2 | C1 | N5 | 119.9° | 120.9° |
| C6 | C1 | N5 | 122.4° | 120.9° |
| C1 | C6 | H16 | 120.0° | 120.4° |
| C1 | N5 | C7 | 129.9° | 120.0° |
| C1 | N5 | H15 | 115.0° | 120.0° |
| N5 | C7 | O10 | 124.4° | 120.0° |
| N5 | C7 | C9 | 112.6° | 120.0° |
| C7 | N5 | H15 | 115.1° | 120.0° |
| O10 | C7 | C9 | 123.0° | 120.0° |
| C7 | C9 | C12 | 114.0° | 109.4° |
| C7 | C9 | H18 | 108.3° | 109.5° |
| C7 | C9 | H17 | 108.3° | 109.4° |
| C12 | C9 | H18 | 108.4° | 109.5° |
| C12 | C9 | H17 | 108.3° | 109.5° |
| C9 | C12 | H21 | 109.5° | 109.5° |
| C9 | C12 | H20 | 109.4° | 109.4° |
| C9 | C12 | H1 | 109.5° | 109.5° |
| H18 | C9 | H17 | 109.4° | 109.5° |
| H21 | C12 | H20 | 109.4° | 109.5° |
| H21 | C12 | H1 | 109.5° | 109.5° |
| H20 | C12 | H1 | 109.5° | 109.5° |
| H24 | C13 | H23 | 109.5° | 109.5° |
| H24 | C13 | H22 | 109.5° | 109.4° |
| H23 | C13 | H22 | 109.5° | 109.4° |
| H27 | C14 | H26 | 109.5° | 109.5° |
| H27 | C14 | H25 | 109.4° | 109.5° |
| H26 | C14 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C4 | N3 | C2 | 179.6° | 179.9° |
| C13 | C4 | N3 | C8 | 180.0° | 179.7° |
| C13 | C4 | C2 | C1 | 179.5° | 180.0° |
| C13 | C4 | C2 | BR1 | 0.2° | 0.1° |
| C4 | C13 | H24 | H23 | 120.0° | 120.1° |
| C4 | C13 | H24 | H22 | 120.0° | 120.0° |
| C4 | C13 | H23 | H22 | 120.0° | 120.0° |
| C4 | N3 | C8 | C14 | 179.7° | 179.7° |
| C4 | N3 | C8 | C6 | 0.6° | 0.3° |
| N3 | C4 | C2 | C1 | 0.9° | 0.1° |
| N3 | C4 | C2 | BR1 | 179.4° | 180.0° |
| N3 | C4 | C13 | H24 | 0.0° | 90.0° |
| N3 | C4 | C13 | H23 | 120.0° | 150.0° |
| N3 | C4 | C13 | H22 | 120.0° | 30.0° |
| N3 | C8 | C14 | C6 | 179.7° | 180.0° |
| C8 | N3 | C4 | C2 | 0.4° | 0.4° |
| N3 | C8 | C6 | C1 | 1.2° | 0.1° |
| N3 | C8 | C14 | H27 | 0.0° | 90.0° |
| N3 | C8 | C14 | H26 | 120.0° | 29.9° |
| N3 | C8 | C14 | H25 | 120.0° | 150.0° |
| N3 | C8 | C6 | H16 | 178.8° | 180.0° |
| C14 | C8 | C6 | C1 | 179.1° | 180.0° |
| C8 | C14 | H27 | H26 | 120.0° | 119.9° |
| C8 | C14 | H27 | H25 | 120.0° | 120.0° |
| C8 | C14 | H26 | H25 | 120.0° | 120.0° |
| C14 | C8 | C6 | H16 | 0.9° | 0.1° |
| C4 | C2 | C1 | BR1 | 179.7° | 179.9° |
| C4 | C2 | C1 | C6 | 1.5° | 0.2° |
| C4 | C2 | C1 | N5 | 178.7° | 179.9° |
| C2 | C4 | C13 | H24 | 179.6° | 90.1° |
| C2 | C4 | C13 | H23 | 60.4° | 30.0° |
| C2 | C4 | C13 | H22 | 59.6° | 150.0° |
| C8 | C6 | C1 | C2 | 1.6° | 0.2° |
| C8 | C6 | C1 | H16 | 180.0° | 179.9° |
| C8 | C6 | C1 | N5 | 178.7° | 180.0° |
| C6 | C8 | C14 | H27 | 179.7° | 90.0° |
| C6 | C8 | C14 | H26 | 59.7° | 150.0° |
| C6 | C8 | C14 | H25 | 60.3° | 29.9° |
| C2 | C1 | C6 | N5 | 177.1° | 179.8° |
| C2 | C1 | N5 | C7 | 170.4° | 155.7° |
| C2 | C1 | N5 | H15 | 9.6° | 24.2° |
| C2 | C1 | C6 | H16 | 178.4° | 179.7° |
| BR1 | C2 | C1 | C6 | 178.8° | 179.7° |
| BR1 | C2 | C1 | N5 | 1.6° | 0.0° |
| C6 | C1 | N5 | C7 | 12.6° | 24.6° |
| C6 | C1 | N5 | H15 | 167.4° | 155.5° |
| C1 | N5 | C7 | H15 | 180.0° | 179.9° |
| C1 | N5 | C7 | O10 | 5.9° | 5.5° |
| C1 | N5 | C7 | C9 | 172.6° | 174.4° |
| N5 | C1 | C6 | H16 | 1.3° | 0.0° |
| N5 | C7 | O10 | C9 | 178.4° | 179.9° |
| N5 | C7 | C9 | C12 | 174.1° | 180.0° |
| N5 | C7 | C9 | H18 | 65.2° | 60.0° |
| N5 | C7 | C9 | H17 | 53.4° | 60.0° |
| O10 | C7 | C9 | C12 | 7.4° | 0.0° |
| O10 | C7 | C9 | H18 | 113.3° | 120.0° |
| O10 | C7 | C9 | H17 | 128.0° | 119.9° |
| O10 | C7 | N5 | H15 | 174.0° | 174.4° |
| C7 | C9 | C12 | H18 | 120.7° | 120.0° |
| C7 | C9 | C12 | H17 | 120.7° | 119.9° |
| C7 | C9 | H18 | H17 | 117.9° | 120.0° |
| C7 | C9 | C12 | H21 | 180.0° | 60.1° |
| C7 | C9 | C12 | H20 | 60.0° | 180.0° |
| C7 | C9 | C12 | H1 | 60.0° | 60.0° |
| C9 | C7 | N5 | H15 | 7.4° | 5.7° |
| C12 | C9 | H18 | H17 | 117.9° | 120.0° |
| C9 | C12 | H21 | H20 | 120.0° | 119.9° |
| C9 | C12 | H21 | H1 | 120.0° | 120.1° |
| C9 | C12 | H20 | H1 | 120.0° | 120.0° |
| H18 | C9 | C12 | H21 | 59.3° | 59.9° |
| H18 | C9 | C12 | H20 | 179.3° | 60.0° |
| H18 | C9 | C12 | H1 | 60.7° | 180.0° |
| H17 | C9 | C12 | H21 | 59.3° | 180.0° |
| H17 | C9 | C12 | H20 | 60.7° | 60.0° |
| H17 | C9 | C12 | H1 | 179.3° | 59.9° |
| H21 | C12 | H20 | H1 | 120.0° | 120.0° |
| H24 | C13 | H23 | H22 | 120.0° | 119.9° |
| H27 | C14 | H26 | H25 | 119.9° | 120.1° |
