QL5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.41Å | |
| O1 | C8 | sing | 1.35Å | 1.36Å | |
| O2 | C8 | doub | 1.21Å | 1.20Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | 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 | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 121.0° | 120.1° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H1 | 119.5° | 120.0° |
| C4 | C3 | H10 | 119.5° | 120.0° |
| C3 | C2 | C1 | 121.7° | 120.0° |
| C3 | C2 | C14 | 118.2° | 120.0° |
| C2 | C3 | H10 | 119.5° | 119.9° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C4 | C5 | C7 | 117.6° | 119.9° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C1 | C2 | C14 | 120.1° | 120.0° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C14 | C7 | 120.9° | 119.9° |
| C2 | C14 | H13 | 119.5° | 120.0° |
| C6 | C5 | C7 | 120.6° | 120.1° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C7 | C14 | 121.2° | 119.9° |
| C5 | C7 | O1 | 120.0° | 120.1° |
| C14 | C7 | O1 | 118.7° | 120.0° |
| C7 | C14 | H13 | 119.5° | 120.1° |
| C7 | O1 | C8 | 119.1° | 117.0° |
| O1 | C8 | O2 | 122.7° | 120.0° |
| O1 | C8 | C9 | 110.9° | 120.0° |
| O2 | C8 | C9 | 126.3° | 120.0° |
| C8 | C9 | C13 | 120.0° | 120.9° |
| C8 | C9 | C10 | 121.9° | 120.9° |
| C13 | C9 | C10 | 118.2° | 118.2° |
| C9 | C13 | C12 | 118.8° | 119.0° |
| C9 | C13 | H6 | 120.6° | 120.5° |
| C9 | C10 | C11 | 118.7° | 119.0° |
| C9 | C10 | H5 | 120.6° | 120.5° |
| C13 | C12 | N1 | 123.7° | 120.9° |
| C12 | C13 | H6 | 120.6° | 120.5° |
| C13 | C12 | H12 | 118.2° | 119.6° |
| C10 | C11 | N1 | 123.8° | 120.9° |
| C11 | C10 | H5 | 120.7° | 120.5° |
| C10 | C11 | H11 | 118.1° | 119.5° |
| C12 | N1 | C11 | 116.9° | 122.1° |
| N1 | C12 | H12 | 118.2° | 119.5° |
| N1 | C11 | H11 | 118.1° | 119.6° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 179.6° | 179.8° |
| C4 | C3 | C2 | C14 | 0.1° | 0.6° |
| C3 | C4 | C5 | C6 | 179.4° | 179.7° |
| C3 | C4 | C5 | C7 | 0.6° | 0.2° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C14 | 179.5° | 179.2° |
| C3 | C2 | C14 | C7 | 0.6° | 0.8° |
| C2 | C3 | C4 | H1 | 179.8° | 179.8° |
| C3 | C2 | C1 | H7 | 90.3° | 90.7° |
| C3 | C2 | C1 | H8 | 149.7° | 29.2° |
| C3 | C2 | C1 | H9 | 29.7° | 149.2° |
| C3 | C2 | C14 | H13 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 178.8° | 179.9° |
| C4 | C5 | C7 | C14 | 1.0° | 0.1° |
| C4 | C5 | C7 | O1 | 177.6° | 180.0° |
| C4 | C5 | C6 | H2 | 90.6° | 90.0° |
| C4 | C5 | C6 | H3 | 149.4° | 150.0° |
| C4 | C5 | C6 | H4 | 29.4° | 30.1° |
| C5 | C4 | C3 | H10 | 179.9° | 180.0° |
| C1 | C2 | C14 | C7 | 179.9° | 179.9° |
| C2 | C1 | H7 | H8 | 120.0° | 119.9° |
| C2 | C1 | H7 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 0.4° | 0.2° |
| C1 | C2 | C14 | H13 | 0.1° | 0.8° |
| C2 | C14 | C7 | C5 | 1.0° | 0.6° |
| C2 | C14 | C7 | H13 | 180.0° | 179.2° |
| C2 | C14 | C7 | O1 | 177.7° | 179.5° |
| C14 | C2 | C1 | H7 | 90.2° | 90.0° |
| C14 | C2 | C1 | H8 | 29.8° | 150.0° |
| C14 | C2 | C1 | H9 | 149.8° | 30.0° |
| C14 | C2 | C3 | H10 | 179.9° | 179.4° |
| C6 | C5 | C7 | C14 | 179.8° | 180.0° |
| C6 | C5 | C7 | O1 | 3.5° | 0.1° |
| C6 | C5 | C4 | H1 | 0.6° | 0.1° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C7 | C14 | O1 | 176.7° | 179.9° |
| C5 | C7 | O1 | C8 | 67.4° | 81.9° |
| C7 | C5 | C4 | H1 | 179.4° | 180.0° |
| C7 | C5 | C6 | H2 | 90.6° | 89.9° |
| C7 | C5 | C6 | H3 | 29.4° | 30.1° |
| C7 | C5 | C6 | H4 | 149.4° | 150.0° |
| C5 | C7 | C14 | H13 | 178.9° | 179.8° |
| C14 | C7 | O1 | C8 | 115.9° | 98.2° |
| C7 | O1 | C8 | O2 | 44.2° | 5.6° |
| C7 | O1 | C8 | C9 | 137.5° | 174.4° |
| O1 | C7 | C14 | H13 | 2.3° | 0.3° |
| O1 | C8 | O2 | C9 | 177.9° | 180.0° |
| O1 | C8 | C9 | C13 | 18.2° | 179.9° |
| O1 | C8 | C9 | C10 | 161.0° | 0.0° |
| O2 | C8 | C9 | C13 | 163.7° | 0.0° |
| O2 | C8 | C9 | C10 | 17.1° | 179.9° |
| C8 | C9 | C13 | C10 | 179.2° | 179.9° |
| C8 | C9 | C13 | C12 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | H5 | 0.1° | 0.0° |
| C8 | C9 | C13 | H6 | 0.3° | 0.1° |
| C9 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C9 | C10 | C11 | 0.8° | 0.1° |
| C9 | C13 | C12 | N1 | 0.1° | 0.1° |
| C13 | C9 | C10 | H5 | 179.2° | 179.9° |
| C9 | C13 | C12 | H12 | 179.9° | 179.9° |
| C10 | C9 | C13 | C12 | 0.5° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | N1 | 0.8° | 0.0° |
| C10 | C9 | C13 | H6 | 179.5° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C13 | C12 | N1 | H12 | 180.0° | 180.0° |
| C13 | C12 | N1 | C11 | 0.0° | 0.1° |
| C10 | C11 | N1 | C12 | 0.4° | 0.0° |
| C10 | C11 | N1 | H11 | 180.0° | 180.0° |
| N1 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | N1 | C11 | H11 | 179.6° | 180.0° |
| N1 | C11 | C10 | H5 | 179.2° | 179.9° |
| C11 | N1 | C12 | H12 | 180.0° | 180.0° |
| H1 | C4 | C3 | H10 | 0.1° | 0.2° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | C11 | H11 | 0.8° | 0.0° |
| H6 | C13 | C12 | H12 | 0.1° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
