QWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.37Å | Aromatic |
| C12 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| N15 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| N10 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.46Å | 1.44Å | Aromatic |
| C1 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C14 | N15 | 110.6° | 108.0° |
| C14 | C12 | N10 | 106.0° | 106.8° |
| C14 | C12 | H4 | 127.0° | 126.6° |
| C12 | C14 | H6 | 124.7° | 126.0° |
| C14 | N15 | C13 | 104.7° | 109.2° |
| N15 | C14 | H6 | 124.7° | 126.0° |
| C12 | N10 | C13 | 106.5° | 107.2° |
| C12 | N10 | C5 | 126.3° | 126.4° |
| N10 | C12 | H4 | 127.0° | 126.5° |
| N15 | C13 | N10 | 112.3° | 108.7° |
| N15 | C13 | H5 | 123.8° | 125.7° |
| C13 | N10 | C5 | 127.1° | 126.4° |
| N10 | C13 | H5 | 123.9° | 125.6° |
| N10 | C5 | C2 | 110.3° | 109.5° |
| N10 | C5 | H8 | 109.3° | 109.5° |
| N10 | C5 | H9 | 109.3° | 109.5° |
| C9 | C4 | C1 | 119.3° | 119.7° |
| C4 | C9 | C11 | 120.9° | 120.5° |
| C4 | C9 | H2 | 119.6° | 119.8° |
| C9 | C4 | H7 | 120.4° | 120.1° |
| C4 | C1 | C2 | 134.1° | 134.0° |
| C4 | C1 | C3 | 118.7° | 119.9° |
| C1 | C4 | H7 | 120.4° | 120.1° |
| C9 | C11 | C8 | 121.0° | 120.7° |
| C11 | C9 | H2 | 119.6° | 119.7° |
| C9 | C11 | H3 | 119.5° | 119.7° |
| C5 | C2 | C1 | 127.1° | 126.5° |
| C5 | C2 | C6 | 126.6° | 126.5° |
| C2 | C5 | H8 | 109.3° | 109.5° |
| C2 | C5 | H9 | 109.2° | 109.4° |
| C2 | C1 | C3 | 107.0° | 106.0° |
| C1 | C2 | C6 | 106.2° | 107.0° |
| C1 | C3 | C8 | 122.0° | 119.3° |
| C1 | C3 | N7 | 107.5° | 107.2° |
| C2 | C6 | N7 | 110.3° | 109.9° |
| C2 | C6 | H10 | 124.9° | 125.0° |
| C11 | C8 | C3 | 117.9° | 119.8° |
| C11 | C8 | H1 | 121.1° | 120.1° |
| C8 | C11 | H3 | 119.5° | 119.6° |
| C8 | C3 | N7 | 130.5° | 133.5° |
| C3 | C8 | H1 | 121.0° | 120.1° |
| C3 | N7 | C6 | 109.0° | 109.9° |
| C3 | N7 | H11 | 125.5° | 125.0° |
| N7 | C6 | H10 | 124.9° | 125.0° |
| C6 | N7 | H11 | 125.5° | 125.1° |
| H8 | C5 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C14 | N15 | H6 | 180.0° | 180.0° |
| C14 | C12 | N10 | H4 | 180.0° | 179.7° |
| C12 | C14 | N15 | C13 | 0.8° | 0.3° |
| C14 | C12 | N10 | C13 | 2.4° | 0.3° |
| C14 | C12 | N10 | C5 | 179.6° | 179.7° |
| N15 | C14 | C12 | N10 | 2.0° | 0.0° |
| C14 | N15 | C13 | N10 | 0.8° | 0.4° |
| N15 | C14 | C12 | H4 | 178.0° | 179.7° |
| C14 | N15 | C13 | H5 | 179.2° | 180.0° |
| C12 | N10 | C13 | N15 | 2.0° | 0.4° |
| C12 | N10 | C13 | C5 | 178.0° | 180.0° |
| C12 | N10 | C5 | C2 | 106.1° | 90.0° |
| C12 | N10 | C13 | H5 | 178.0° | 180.0° |
| N10 | C12 | C14 | H6 | 178.0° | 180.0° |
| C12 | N10 | C5 | H8 | 14.1° | 30.0° |
| C12 | N10 | C5 | H9 | 133.8° | 150.1° |
| N15 | C13 | N10 | H5 | 180.0° | 179.6° |
| N15 | C13 | N10 | C5 | 180.0° | 179.5° |
| C13 | N15 | C14 | H6 | 179.2° | 179.7° |
| C13 | N10 | C5 | C2 | 71.5° | 90.0° |
| C13 | N10 | C12 | H4 | 177.6° | 179.9° |
| C13 | N10 | C5 | H8 | 168.3° | 149.9° |
| C13 | N10 | C5 | H9 | 48.6° | 29.9° |
| N10 | C5 | C2 | H8 | 120.1° | 120.0° |
| N10 | C5 | C2 | H9 | 120.1° | 120.0° |
| N10 | C5 | C2 | C1 | 91.0° | 85.0° |
| N10 | C5 | C2 | C6 | 89.8° | 95.0° |
| C5 | N10 | C12 | H4 | 0.4° | 0.0° |
| C5 | N10 | C13 | H5 | 0.0° | 0.0° |
| N10 | C5 | H8 | H9 | 119.6° | 120.0° |
| C9 | C4 | C1 | H7 | 180.0° | 179.5° |
| C4 | C9 | C11 | H2 | 180.0° | 179.8° |
| C9 | C4 | C1 | C2 | 179.4° | 179.9° |
| C9 | C4 | C1 | C3 | 3.8° | 0.5° |
| C4 | C9 | C11 | C8 | 3.7° | 0.3° |
| C4 | C9 | C11 | H3 | 176.3° | 180.0° |
| C1 | C4 | C9 | C11 | 3.8° | 0.5° |
| C4 | C1 | C2 | C5 | 2.7° | 0.3° |
| C4 | C1 | C2 | C3 | 176.1° | 179.7° |
| C4 | C1 | C2 | C6 | 176.7° | 179.7° |
| C4 | C1 | C3 | C8 | 3.7° | 0.2° |
| C4 | C1 | C3 | N7 | 177.7° | 179.7° |
| C1 | C4 | C9 | H2 | 176.2° | 179.7° |
| C9 | C11 | C8 | H3 | 180.0° | 179.7° |
| C9 | C11 | C8 | C3 | 3.5° | 0.0° |
| C9 | C11 | C8 | H1 | 176.5° | 179.9° |
| C11 | C9 | C4 | H7 | 176.2° | 180.0° |
| C5 | C2 | C1 | C6 | 179.4° | 180.0° |
| C5 | C2 | C1 | C3 | 178.7° | 180.0° |
| C5 | C2 | C6 | N7 | 179.3° | 180.0° |
| C2 | C5 | H8 | H9 | 119.6° | 120.0° |
| C5 | C2 | C6 | H10 | 0.7° | 0.1° |
| C2 | C1 | C3 | C8 | 179.5° | 179.9° |
| C2 | C1 | C3 | N7 | 1.0° | 0.0° |
| C1 | C2 | C6 | N7 | 0.1° | 0.0° |
| C2 | C1 | C4 | H7 | 0.5° | 0.4° |
| C1 | C2 | C5 | H8 | 29.2° | 155.0° |
| C1 | C2 | C5 | H9 | 148.9° | 35.0° |
| C1 | C2 | C6 | H10 | 180.0° | 179.9° |
| C3 | C1 | C2 | C6 | 0.6° | 0.0° |
| C1 | C3 | C8 | C11 | 3.5° | 0.0° |
| C1 | C3 | C8 | N7 | 178.2° | 179.9° |
| C1 | C3 | N7 | C6 | 0.9° | 0.0° |
| C1 | C3 | C8 | H1 | 176.4° | 179.9° |
| C3 | C1 | C4 | H7 | 176.2° | 180.0° |
| C1 | C3 | N7 | H11 | 179.1° | 180.0° |
| C2 | C6 | N7 | C3 | 0.5° | 0.0° |
| C2 | C6 | N7 | H10 | 180.0° | 179.9° |
| C6 | C2 | C5 | H8 | 150.1° | 25.0° |
| C6 | C2 | C5 | H9 | 30.3° | 145.0° |
| C2 | C6 | N7 | H11 | 179.5° | 180.0° |
| C11 | C8 | C3 | H1 | 180.0° | 179.9° |
| C11 | C8 | C3 | N7 | 178.3° | 179.9° |
| C8 | C11 | C9 | H2 | 176.3° | 180.0° |
| C8 | C3 | N7 | C6 | 179.3° | 179.9° |
| C3 | C8 | C11 | H3 | 176.5° | 179.7° |
| C8 | C3 | N7 | H11 | 0.7° | 0.1° |
| C3 | N7 | C6 | H11 | 180.0° | 180.0° |
| N7 | C3 | C8 | H1 | 1.7° | 0.2° |
| C3 | N7 | C6 | H10 | 179.4° | 179.9° |
| H1 | C8 | C11 | H3 | 3.5° | 0.2° |
| H2 | C9 | C11 | H3 | 3.7° | 0.2° |
| H2 | C9 | C4 | H7 | 3.8° | 0.2° |
| H4 | C12 | C14 | H6 | 2.0° | 0.3° |
| H10 | C6 | N7 | H11 | 0.6° | 0.1° |
