AQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | doub | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.41Å | 1.42Å | |
| O | C5 | doub | 1.22Å | 1.24Å | |
| C3 | N1 | sing | 1.33Å | 1.43Å | |
| C5 | N | sing | 1.35Å | 1.38Å | |
| N1 | C6 | doub | 1.32Å | 1.32Å | |
| N | C6 | sing | 1.36Å | 1.36Å | |
| C6 | N2 | sing | 1.37Å | 1.36Å | |
| N2 | C7 | sing | 1.40Å | 1.42Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | F | sing | 1.35Å | 1.35Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.9° | 109.4° |
| C | C1 | H10 | 108.1° | 109.5° |
| C | C1 | H11 | 108.1° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C2 | C3 | 118.0° | 109.4° |
| C1 | C2 | H8 | 107.3° | 109.5° |
| C1 | C2 | H9 | 107.3° | 109.4° |
| C2 | C1 | H10 | 108.1° | 109.5° |
| C2 | C1 | H11 | 108.1° | 109.4° |
| C2 | C3 | C4 | 123.9° | 119.9° |
| C2 | C3 | N1 | 113.3° | 119.9° |
| C3 | C2 | H8 | 107.3° | 109.5° |
| C3 | C2 | H9 | 107.3° | 109.5° |
| C3 | C4 | C5 | 120.2° | 118.9° |
| C4 | C3 | N1 | 122.8° | 120.2° |
| C3 | C4 | H1 | 119.9° | 120.6° |
| C4 | C5 | O | 125.7° | 120.6° |
| C4 | C5 | N | 114.7° | 118.7° |
| C5 | C4 | H1 | 119.9° | 120.5° |
| O | C5 | N | 119.5° | 120.6° |
| C3 | N1 | C6 | 115.2° | 121.3° |
| C5 | N | C6 | 123.3° | 119.8° |
| C5 | N | H7 | 118.3° | 120.1° |
| N1 | C6 | N | 123.5° | 121.2° |
| N1 | C6 | N2 | 117.0° | 119.4° |
| N | C6 | N2 | 118.6° | 119.4° |
| C6 | N | H7 | 118.3° | 120.1° |
| C6 | N2 | C7 | 136.7° | 120.0° |
| C6 | N2 | H6 | 111.7° | 120.0° |
| N2 | C7 | C8 | 126.2° | 120.1° |
| N2 | C7 | C12 | 116.3° | 120.0° |
| C7 | N2 | H6 | 111.7° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | C12 | 117.4° | 119.9° |
| C7 | C8 | H2 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H2 | 119.9° | 120.0° |
| C8 | C9 | H5 | 119.7° | 120.0° |
| C7 | C12 | F | 117.2° | 120.1° |
| C7 | C12 | C11 | 123.5° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.2° |
| C9 | C10 | H3 | 119.9° | 119.9° |
| C10 | C9 | H5 | 119.8° | 119.9° |
| F | C12 | C11 | 119.2° | 120.0° |
| C12 | C11 | C10 | 118.2° | 120.0° |
| C12 | C11 | H4 | 120.9° | 120.0° |
| C11 | C10 | H3 | 119.9° | 119.9° |
| C10 | C11 | H4 | 120.9° | 119.9° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H10 | 120.8° | 120.0° |
| C | C1 | C2 | H11 | 120.8° | 120.0° |
| C | C1 | C2 | C3 | 70.4° | 180.0° |
| C | C1 | C2 | H8 | 168.4° | 60.0° |
| C | C1 | C2 | H9 | 50.8° | 60.0° |
| C | C1 | H10 | H11 | 117.5° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 121.2° | 120.0° |
| C1 | C2 | C3 | H9 | 121.2° | 119.9° |
| C1 | C2 | C3 | C4 | 75.9° | 95.0° |
| C1 | C2 | C3 | N1 | 102.5° | 85.1° |
| C1 | C2 | H8 | H9 | 116.1° | 120.0° |
| C2 | C1 | H10 | H11 | 117.5° | 120.0° |
| C2 | C1 | C | H12 | 180.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 60.0° |
| C2 | C1 | C | H14 | 60.0° | 179.9° |
| C2 | C3 | C4 | N1 | 178.3° | 179.9° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | N1 | C6 | 174.4° | 179.9° |
| C2 | C3 | C4 | H1 | 0.3° | 0.1° |
| C3 | C2 | H8 | H9 | 116.1° | 120.0° |
| C3 | C2 | C1 | H10 | 50.4° | 60.0° |
| C3 | C2 | C1 | H11 | 168.8° | 60.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | O | 171.7° | 180.0° |
| C3 | C4 | C5 | N | 4.2° | 0.1° |
| C4 | C3 | N1 | C6 | 4.0° | 0.0° |
| C4 | C3 | C2 | H8 | 162.9° | 145.0° |
| C4 | C3 | C2 | H9 | 45.3° | 24.9° |
| C4 | C5 | O | N | 175.7° | 179.9° |
| C5 | C4 | C3 | N1 | 1.4° | 0.1° |
| C4 | C5 | N | C6 | 1.7° | 0.0° |
| C4 | C5 | N | H7 | 178.3° | 179.9° |
| O | C5 | N | C6 | 174.5° | 179.9° |
| O | C5 | C4 | H1 | 8.2° | 0.0° |
| O | C5 | N | H7 | 5.5° | 0.0° |
| C3 | N1 | C6 | N | 6.7° | 0.0° |
| C3 | N1 | C6 | N2 | 162.0° | 180.0° |
| N1 | C3 | C4 | H1 | 178.6° | 179.9° |
| N1 | C3 | C2 | H8 | 18.7° | 34.9° |
| N1 | C3 | C2 | H9 | 136.3° | 154.9° |
| C5 | N | C6 | N1 | 4.1° | 0.0° |
| C5 | N | C6 | H7 | 180.0° | 180.0° |
| C5 | N | C6 | N2 | 164.5° | 180.0° |
| N | C5 | C4 | H1 | 175.9° | 180.0° |
| N1 | C6 | N | N2 | 168.6° | 179.9° |
| N1 | C6 | N2 | C7 | 169.3° | 6.1° |
| N1 | C6 | N2 | H6 | 10.7° | 173.9° |
| N1 | C6 | N | H7 | 175.9° | 180.0° |
| N | C6 | N2 | C7 | 0.0° | 174.0° |
| N | C6 | N2 | H6 | 180.0° | 6.0° |
| C6 | N2 | C7 | H6 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 4.6° | 25.0° |
| C6 | N2 | C7 | C12 | 178.2° | 154.8° |
| N2 | C6 | N | H7 | 15.5° | 0.0° |
| N2 | C7 | C8 | C12 | 177.2° | 179.8° |
| N2 | C7 | C8 | C9 | 177.5° | 179.7° |
| N2 | C7 | C12 | F | 0.1° | 0.3° |
| N2 | C7 | C12 | C11 | 178.3° | 179.7° |
| N2 | C7 | C8 | H2 | 2.6° | 0.2° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C12 | F | 177.3° | 180.0° |
| C8 | C7 | C12 | C11 | 0.8° | 0.1° |
| C7 | C8 | C9 | H5 | 179.4° | 180.0° |
| C8 | C7 | N2 | H6 | 175.4° | 155.0° |
| C9 | C8 | C7 | C12 | 0.3° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C8 | C9 | C10 | H3 | 178.9° | 180.0° |
| C7 | C12 | F | C11 | 178.3° | 180.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C7 | C8 | H2 | 179.7° | 180.0° |
| C7 | C12 | C11 | H4 | 179.6° | 180.0° |
| C12 | C7 | N2 | H6 | 1.8° | 25.2° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | H2 | 179.3° | 179.9° |
| C9 | C10 | C11 | H4 | 179.4° | 180.0° |
| F | C12 | C11 | C10 | 177.7° | 180.0° |
| F | C12 | C11 | H4 | 2.3° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | H3 | 179.4° | 180.0° |
| C11 | C10 | C9 | H5 | 178.9° | 180.0° |
| H2 | C8 | C9 | H5 | 0.7° | 0.1° |
| H3 | C10 | C11 | H4 | 0.6° | 0.0° |
| H3 | C10 | C9 | H5 | 1.1° | 0.0° |
| H8 | C2 | C1 | H10 | 70.8° | 180.0° |
| H8 | C2 | C1 | H11 | 47.6° | 60.0° |
| H9 | C2 | C1 | H10 | 171.6° | 60.0° |
| H9 | C2 | C1 | H11 | 70.0° | 180.0° |
| H10 | C1 | C | H12 | 59.2° | 179.9° |
| H10 | C1 | C | H13 | 60.8° | 60.0° |
| H10 | C1 | C | H14 | 179.2° | 60.0° |
| H11 | C1 | C | H12 | 59.2° | 59.9° |
| H11 | C1 | C | H13 | 179.2° | 180.0° |
| H11 | C1 | C | H14 | 60.8° | 60.0° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
