4RQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.35Å | |
| C1 | C | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C | N4 | sing | 1.32Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.34Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| CL1 | C13 | sing | 1.74Å | 1.75Å | |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 118.8° | 119.3° |
| F | C | N4 | 114.2° | 119.4° |
| C | C1 | C2 | 117.5° | 119.5° |
| C1 | C | N4 | 126.9° | 121.3° |
| C | C1 | H18 | 121.2° | 120.3° |
| C1 | C2 | C3 | 119.7° | 118.3° |
| C1 | C2 | H17 | 120.2° | 120.9° |
| C2 | C1 | H18 | 121.2° | 120.2° |
| C | N4 | C15 | 111.8° | 121.5° |
| C2 | C3 | C15 | 118.3° | 119.5° |
| C2 | C3 | N | 131.5° | 134.2° |
| C3 | C2 | H17 | 120.2° | 120.9° |
| N4 | C15 | C3 | 125.8° | 120.0° |
| N4 | C15 | N3 | 128.4° | 133.1° |
| C15 | C3 | N | 110.0° | 106.3° |
| C3 | C15 | N3 | 105.6° | 106.9° |
| C3 | N | C4 | 103.2° | 107.1° |
| C3 | N | H15 | 128.4° | 126.5° |
| C15 | N3 | C4 | 106.0° | 109.8° |
| N | C4 | N3 | 115.2° | 109.8° |
| N | C4 | N1 | 120.6° | 125.1° |
| C4 | N | H15 | 128.4° | 126.4° |
| N3 | C4 | N1 | 124.2° | 125.1° |
| C4 | N1 | C5 | 124.7° | 120.0° |
| C4 | N1 | H1 | 105.5° | 120.0° |
| N1 | C5 | C6 | 112.1° | 109.5° |
| C5 | N1 | H1 | 105.6° | 120.0° |
| N1 | C5 | H4 | 108.8° | 109.5° |
| N1 | C5 | H5 | 108.8° | 109.4° |
| C5 | C6 | C7 | 112.4° | 109.5° |
| C6 | C5 | H4 | 108.8° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.7° | 109.5° |
| C5 | C6 | H7 | 108.7° | 109.5° |
| C6 | C7 | N2 | 112.2° | 109.4° |
| C7 | C6 | H6 | 108.7° | 109.4° |
| C7 | C6 | H7 | 108.7° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | N2 | C8 | 113.2° | 111.0° |
| C7 | N2 | H2 | 108.5° | 111.0° |
| N2 | C7 | H8 | 108.8° | 109.5° |
| N2 | C7 | H9 | 108.8° | 109.5° |
| N2 | C8 | C9 | 114.7° | 109.4° |
| C8 | N2 | H2 | 108.5° | 110.9° |
| N2 | C8 | H13 | 108.2° | 109.4° |
| N2 | C8 | H14 | 108.1° | 109.5° |
| CL1 | C13 | C12 | 119.0° | 120.0° |
| CL1 | C13 | C14 | 119.0° | 119.9° |
| CL | C11 | C12 | 119.0° | 120.0° |
| CL | C11 | C10 | 118.8° | 120.0° |
| C12 | C13 | C14 | 121.9° | 120.0° |
| C13 | C12 | C11 | 117.5° | 120.0° |
| C13 | C12 | H11 | 121.3° | 120.0° |
| C13 | C14 | C9 | 119.7° | 120.0° |
| C13 | C14 | H12 | 120.2° | 120.1° |
| C12 | C11 | C10 | 122.1° | 120.0° |
| C11 | C12 | H11 | 121.2° | 120.0° |
| C11 | C10 | C9 | 119.7° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C14 | C9 | C10 | 119.1° | 120.1° |
| C14 | C9 | C8 | 120.8° | 120.0° |
| C9 | C14 | H12 | 120.2° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | C8 | H13 | 108.1° | 109.5° |
| C9 | C8 | H14 | 108.1° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | N4 | 179.0° | 179.9° |
| F | C | C1 | C2 | 179.1° | 179.7° |
| F | C | N4 | C15 | 178.4° | 179.9° |
| F | C | C1 | H18 | 0.9° | 0.0° |
| C | C1 | C2 | H18 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.3° | 0.5° |
| C1 | C | N4 | C15 | 0.7° | 0.0° |
| C | C1 | C2 | H17 | 179.7° | 180.0° |
| C2 | C1 | C | N4 | 0.1° | 0.2° |
| C1 | C2 | C3 | H17 | 180.0° | 179.6° |
| C1 | C2 | C3 | C15 | 0.3° | 0.5° |
| C1 | C2 | C3 | N | 174.2° | 179.9° |
| C | N4 | C15 | C3 | 1.4° | 0.0° |
| C | N4 | C15 | N3 | 174.4° | 179.9° |
| N4 | C | C1 | H18 | 179.9° | 180.0° |
| C2 | C3 | C15 | N4 | 1.3° | 0.3° |
| C2 | C3 | C15 | N | 175.2° | 179.7° |
| C2 | C3 | C15 | N3 | 175.3° | 179.8° |
| C2 | C3 | N | C4 | 174.1° | 179.7° |
| C2 | C3 | N | H15 | 5.9° | 0.4° |
| C3 | C2 | C1 | H18 | 179.7° | 179.8° |
| N4 | C15 | C3 | N3 | 176.6° | 179.9° |
| N4 | C15 | C3 | N | 176.5° | 180.0° |
| N4 | C15 | N3 | C4 | 176.0° | 180.0° |
| C15 | C3 | N | C4 | 0.2° | 0.1° |
| C3 | C15 | N3 | C4 | 0.5° | 0.1° |
| C15 | C3 | N | H15 | 179.7° | 179.9° |
| C15 | C3 | C2 | H17 | 179.7° | 179.9° |
| N | C3 | C15 | N3 | 0.2° | 0.1° |
| C3 | N | C4 | H15 | 180.0° | 179.9° |
| C3 | N | C4 | N3 | 0.6° | 0.0° |
| C3 | N | C4 | N1 | 177.6° | 180.0° |
| N | C3 | C2 | H17 | 5.7° | 0.4° |
| C15 | N3 | C4 | N | 0.7° | 0.0° |
| C15 | N3 | C4 | N1 | 177.4° | 180.0° |
| N | C4 | N3 | N1 | 178.1° | 180.0° |
| N | C4 | N1 | C5 | 178.2° | 0.1° |
| N | C4 | N1 | H1 | 56.1° | 179.7° |
| N3 | C4 | N1 | C5 | 0.1° | 179.9° |
| N3 | C4 | N1 | H1 | 121.9° | 0.3° |
| N3 | C4 | N | H15 | 179.4° | 179.9° |
| C4 | N1 | C5 | H1 | 122.1° | 179.8° |
| C4 | N1 | C5 | C6 | 175.9° | 179.8° |
| C4 | N1 | C5 | H4 | 55.5° | 60.2° |
| C4 | N1 | C5 | H5 | 63.7° | 59.7° |
| N1 | C4 | N | H15 | 2.4° | 0.1° |
| N1 | C5 | C6 | H4 | 120.4° | 120.1° |
| N1 | C5 | C6 | H5 | 120.4° | 120.0° |
| N1 | C5 | C6 | C7 | 82.4° | 180.0° |
| N1 | C5 | H4 | H5 | 118.8° | 119.9° |
| N1 | C5 | C6 | H6 | 38.1° | 60.0° |
| N1 | C5 | C6 | H7 | 157.2° | 60.0° |
| C5 | C6 | C7 | H6 | 120.4° | 120.0° |
| C5 | C6 | C7 | H7 | 120.5° | 120.0° |
| C5 | C6 | C7 | N2 | 157.4° | 180.0° |
| C6 | C5 | N1 | H1 | 62.1° | 0.1° |
| C6 | C5 | H4 | H5 | 118.8° | 120.0° |
| C5 | C6 | H6 | H7 | 118.7° | 120.0° |
| C5 | C6 | C7 | H8 | 82.2° | 60.0° |
| C5 | C6 | C7 | H9 | 37.0° | 60.0° |
| C6 | C7 | N2 | H8 | 120.4° | 120.0° |
| C6 | C7 | N2 | H9 | 120.4° | 120.0° |
| C6 | C7 | N2 | C8 | 177.9° | 180.0° |
| C6 | C7 | N2 | H2 | 57.3° | 56.1° |
| C7 | C6 | C5 | H4 | 157.3° | 60.0° |
| C7 | C6 | C5 | H5 | 38.1° | 60.0° |
| C7 | C6 | H6 | H7 | 118.7° | 120.0° |
| C6 | C7 | H8 | H9 | 118.7° | 120.0° |
| C7 | N2 | C8 | H2 | 120.6° | 123.9° |
| C7 | N2 | C8 | C9 | 70.7° | 180.0° |
| N2 | C7 | C6 | H6 | 37.0° | 60.0° |
| N2 | C7 | C6 | H7 | 82.1° | 60.0° |
| N2 | C7 | H8 | H9 | 118.7° | 120.0° |
| C7 | N2 | C8 | H13 | 168.5° | 60.1° |
| C7 | N2 | C8 | H14 | 50.1° | 60.0° |
| N2 | C8 | C9 | C14 | 91.3° | 90.1° |
| N2 | C8 | C9 | C10 | 91.0° | 90.0° |
| N2 | C8 | C9 | H13 | 120.8° | 119.9° |
| N2 | C8 | C9 | H14 | 120.8° | 120.0° |
| C8 | N2 | C7 | H8 | 61.7° | 60.0° |
| C8 | N2 | C7 | H9 | 57.4° | 60.0° |
| N2 | C8 | H13 | H14 | 117.6° | 120.0° |
| CL1 | C13 | C12 | C14 | 177.5° | 179.7° |
| CL1 | C13 | C12 | C11 | 176.0° | 180.0° |
| CL1 | C13 | C14 | C9 | 177.1° | 179.7° |
| CL1 | C13 | C12 | H11 | 4.0° | 0.0° |
| CL1 | C13 | C14 | H12 | 2.9° | 0.0° |
| CL | C11 | C12 | C13 | 175.7° | 180.0° |
| CL | C11 | C12 | C10 | 177.4° | 180.0° |
| CL | C11 | C10 | C9 | 176.6° | 179.9° |
| CL | C11 | C10 | H10 | 3.4° | 0.3° |
| CL | C11 | C12 | H11 | 4.3° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.7° | 0.0° |
| C12 | C13 | C14 | C9 | 0.4° | 0.6° |
| C12 | C13 | C14 | H12 | 179.6° | 179.8° |
| C14 | C13 | C12 | C11 | 1.5° | 0.3° |
| C13 | C14 | C9 | H12 | 180.0° | 179.7° |
| C13 | C14 | C9 | C10 | 0.6° | 0.5° |
| C13 | C14 | C9 | C8 | 177.1° | 179.4° |
| C14 | C13 | C12 | H11 | 178.5° | 179.7° |
| C12 | C11 | C10 | C9 | 0.7° | 0.0° |
| C12 | C11 | C10 | H10 | 179.3° | 179.7° |
| C11 | C10 | C9 | C14 | 0.5° | 0.2° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 177.3° | 179.7° |
| C10 | C11 | C12 | H11 | 178.3° | 180.0° |
| C14 | C9 | C10 | C8 | 177.8° | 179.9° |
| C14 | C9 | C10 | H10 | 179.5° | 180.0° |
| C14 | C9 | C8 | H13 | 29.5° | 150.0° |
| C14 | C9 | C8 | H14 | 148.0° | 29.9° |
| C10 | C9 | C14 | H12 | 179.4° | 179.8° |
| C10 | C9 | C8 | H13 | 148.2° | 29.9° |
| C10 | C9 | C8 | H14 | 29.8° | 150.0° |
| C9 | C8 | N2 | H2 | 49.9° | 56.1° |
| C8 | C9 | C10 | H10 | 2.7° | 0.1° |
| C8 | C9 | C14 | H12 | 2.9° | 0.3° |
| C9 | C8 | H13 | H14 | 117.6° | 120.1° |
| H1 | N1 | C5 | H4 | 177.6° | 120.0° |
| H1 | N1 | C5 | H5 | 58.4° | 120.1° |
| H2 | N2 | C7 | H8 | 177.7° | 63.9° |
| H2 | N2 | C7 | H9 | 63.1° | 176.1° |
| H2 | N2 | C8 | H13 | 70.9° | 176.0° |
| H2 | N2 | C8 | H14 | 170.6° | 64.0° |
| H4 | C5 | C6 | H6 | 82.3° | 179.9° |
| H4 | C5 | C6 | H7 | 36.8° | 60.0° |
| H5 | C5 | C6 | H6 | 158.5° | 60.0° |
| H5 | C5 | C6 | H7 | 82.4° | 180.0° |
| H6 | C6 | C7 | H8 | 157.4° | 60.0° |
| H6 | C6 | C7 | H9 | 83.4° | 180.0° |
| H7 | C6 | C7 | H8 | 38.3° | NaN° |
| H7 | C6 | C7 | H9 | 157.5° | 60.0° |
| H17 | C2 | C1 | H18 | 0.2° | 0.2° |
