1Q2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| F2 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.40Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | doub | 1.29Å | 1.33Å | |
| C7 | C11 | sing | 1.51Å | 1.54Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O13 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.4° | 119.9° |
| O1 | C1 | C6 | 120.2° | 119.9° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C6 | 120.3° | 120.2° |
| C1 | C2 | F2 | 118.8° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.2° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| F2 | C2 | C3 | 120.5° | 119.9° |
| C2 | C3 | C4 | 119.5° | 119.8° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C3 | C4 | C7 | 119.6° | 120.1° |
| C5 | C4 | C7 | 121.0° | 120.1° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C4 | C7 | N8 | 120.8° | 120.0° |
| C4 | C7 | C11 | 118.7° | 120.0° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C5 | C6 | H6 | 120.4° | 119.8° |
| N8 | C7 | C11 | 120.3° | 120.0° |
| C7 | N8 | HN8 | 112.0° | 120.0° |
| C7 | C11 | C10 | 111.0° | 109.5° |
| C7 | C11 | H11 | 109.1° | 109.5° |
| C7 | C11 | H11A | 109.1° | 109.5° |
| C10 | O9 | HO9 | 109.5° | 114.0° |
| O9 | C10 | C11 | 109.3° | 109.5° |
| O9 | C10 | C12 | 109.1° | 109.5° |
| O9 | C10 | H10 | 110.4° | 109.5° |
| C11 | C10 | C12 | 110.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H11A | 109.1° | 109.4° |
| C12 | C10 | H10 | 109.1° | 109.4° |
| C10 | C12 | C13 | 111.9° | 109.5° |
| C10 | C12 | H12 | 108.9° | 109.5° |
| C10 | C12 | H12A | 108.9° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| C13 | C12 | H12 | 108.9° | 109.4° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| C12 | C13 | O13 | 121.2° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| O13 | C13 | C14 | 120.2° | 120.0° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | H14B | 109.4° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.5° | 179.8° |
| O1 | C1 | C2 | F2 | 0.6° | 0.3° |
| O1 | C1 | C2 | C3 | 179.4° | 179.7° |
| O1 | C1 | C6 | C5 | 179.6° | 179.8° |
| O1 | C1 | C6 | H6 | 0.4° | 0.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 89.8° |
| C1 | C2 | F2 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C6 | C1 | O1 | HO1 | 0.5° | 90.0° |
| C6 | C1 | C2 | F2 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.1° | 179.9° |
| F2 | C2 | C3 | C4 | 179.6° | 180.0° |
| F2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C2 | C3 | C4 | C7 | 178.4° | 180.0° |
| C3 | C4 | C5 | C7 | 177.1° | 179.9° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C3 | C4 | C5 | H5 | 178.6° | 179.9° |
| C3 | C4 | C7 | N8 | 27.5° | 0.1° |
| C3 | C4 | C7 | C11 | 147.6° | 180.0° |
| H3 | C3 | C4 | C5 | 178.8° | 180.0° |
| H3 | C3 | C4 | C7 | 1.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.1° | 179.7° |
| C5 | C4 | C7 | N8 | 155.4° | 180.0° |
| C5 | C4 | C7 | C11 | 29.5° | 0.0° |
| C7 | C4 | C5 | C6 | 178.5° | 180.0° |
| C7 | C4 | C5 | H5 | 1.4° | 0.0° |
| C4 | C7 | N8 | C11 | 175.1° | 180.0° |
| C4 | C7 | N8 | HN8 | 175.1° | 180.0° |
| C4 | C7 | C11 | C10 | 174.2° | 180.0° |
| C4 | C7 | C11 | H11 | 65.5° | 60.0° |
| C4 | C7 | C11 | H11A | 54.0° | 60.0° |
| H5 | C5 | C6 | H6 | 0.9° | 0.2° |
| N8 | C7 | C11 | C10 | 10.6° | 0.0° |
| N8 | C7 | C11 | H11 | 109.6° | 120.0° |
| N8 | C7 | C11 | H11A | 130.9° | 120.0° |
| C11 | C7 | N8 | HN8 | 0.0° | 0.0° |
| C7 | C11 | C10 | O9 | 40.9° | 65.0° |
| C7 | C11 | C10 | H11 | 120.2° | 120.0° |
| C7 | C11 | C10 | H11A | 120.2° | 120.0° |
| C7 | C11 | C10 | C12 | 160.7° | 175.0° |
| C7 | C11 | C10 | H10 | 79.8° | 55.0° |
| C7 | C11 | H11 | H11A | 119.3° | 120.0° |
| O9 | C10 | C11 | C12 | 119.7° | 120.0° |
| O9 | C10 | C11 | H10 | 120.7° | 120.0° |
| O9 | C10 | C12 | H10 | 120.7° | 120.0° |
| O9 | C10 | C11 | H11 | 79.3° | 55.0° |
| O9 | C10 | C11 | H11A | 161.1° | 175.0° |
| O9 | C10 | C12 | C13 | 59.8° | 64.9° |
| O9 | C10 | C12 | H12 | 60.6° | 55.0° |
| O9 | C10 | C12 | H12A | 179.8° | 175.0° |
| HO9 | O9 | C10 | C11 | 173.4° | 60.0° |
| HO9 | O9 | C10 | C12 | 53.0° | 60.1° |
| HO9 | O9 | C10 | H10 | 66.8° | 180.0° |
| C11 | C10 | C12 | H10 | 119.5° | 120.0° |
| C10 | C11 | H11 | H11A | 119.3° | 120.0° |
| C11 | C10 | C12 | C13 | 179.7° | 175.0° |
| C11 | C10 | C12 | H12 | 59.3° | 65.0° |
| C11 | C10 | C12 | H12A | 60.0° | 55.0° |
| C12 | C10 | C11 | H11 | 40.4° | 65.0° |
| C12 | C10 | C11 | H11A | 79.1° | 55.0° |
| C10 | C12 | C13 | H12 | 120.4° | 120.0° |
| C10 | C12 | C13 | H12A | 120.4° | 120.1° |
| C10 | C12 | H12 | H12A | 118.9° | 120.0° |
| C10 | C12 | C13 | O13 | 11.3° | 0.1° |
| C10 | C12 | C13 | C14 | 168.4° | 180.0° |
| H10 | C10 | C11 | H11 | 160.0° | 175.0° |
| H10 | C10 | C11 | H11A | 40.4° | 65.0° |
| H10 | C10 | C12 | C13 | 60.9° | 55.0° |
| H10 | C10 | C12 | H12 | 178.8° | 175.0° |
| H10 | C10 | C12 | H12A | 59.5° | 65.0° |
| C13 | C12 | H12 | H12A | 118.9° | 120.0° |
| C12 | C13 | O13 | C14 | 179.7° | 179.9° |
| C12 | C13 | C14 | H14 | 179.7° | 0.0° |
| C12 | C13 | C14 | H14A | 59.7° | 119.9° |
| C12 | C13 | C14 | H14B | 60.3° | 120.0° |
| H12 | C12 | C13 | O13 | 131.7° | 120.0° |
| H12 | C12 | C13 | C14 | 48.0° | 60.0° |
| H12A | C12 | C13 | O13 | 109.1° | 120.0° |
| H12A | C12 | C13 | C14 | 71.2° | 59.9° |
| O13 | C13 | C14 | H14 | 0.0° | 180.0° |
| O13 | C13 | C14 | H14A | 120.0° | 60.0° |
| O13 | C13 | C14 | H14B | 120.0° | 60.1° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 119.9° |
| C13 | C14 | H14A | H14B | 119.9° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
