Q4L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.45Å | 1.40Å | |
| O | C1 | sing | 1.35Å | 1.38Å | |
| O1 | C1 | doub | 1.22Å | 1.18Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| N | C5 | sing | 1.47Å | 1.44Å | |
| N1 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | F | sing | 1.35Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 121.5° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O | C1 | O1 | 121.1° | 120.1° |
| O | C1 | N | 116.5° | 120.0° |
| O1 | C1 | N | 122.4° | 119.9° |
| C1 | N | C2 | 123.2° | 120.9° |
| C1 | N | C5 | 121.3° | 120.8° |
| N | C2 | C3 | 114.7° | 108.5° |
| C2 | N | C5 | 115.5° | 118.2° |
| N | C2 | H4 | 108.1° | 109.6° |
| N | C2 | H3 | 108.1° | 109.6° |
| C2 | C3 | N1 | 112.2° | 109.3° |
| C3 | C2 | H4 | 108.2° | 109.7° |
| C3 | C2 | H3 | 108.1° | 109.6° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | N1 | C4 | 114.0° | 111.3° |
| C3 | N1 | C6 | 116.3° | 111.0° |
| N1 | C3 | H5 | 108.8° | 109.5° |
| N1 | C3 | H6 | 108.8° | 109.6° |
| N1 | C4 | C5 | 113.3° | 109.3° |
| C4 | N1 | C6 | 121.2° | 111.0° |
| N1 | C4 | H7 | 108.5° | 109.5° |
| N1 | C4 | H8 | 108.5° | 109.5° |
| C4 | C5 | N | 111.4° | 108.5° |
| C5 | C4 | H7 | 108.5° | 109.5° |
| C5 | C4 | H8 | 108.5° | 109.5° |
| C4 | C5 | H10 | 109.0° | 109.6° |
| C4 | C5 | H9 | 109.0° | 109.6° |
| N | C5 | H10 | 109.0° | 109.7° |
| N | C5 | H9 | 109.0° | 109.8° |
| N1 | C6 | C7 | 119.0° | 120.1° |
| N1 | C6 | C11 | 121.6° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C7 | C6 | C11 | 119.3° | 119.9° |
| C6 | C7 | H11 | 119.6° | 120.0° |
| C7 | C8 | C9 | 118.2° | 120.0° |
| C8 | C7 | H11 | 119.6° | 120.0° |
| C7 | C8 | H12 | 120.9° | 120.0° |
| C8 | C9 | F | 121.7° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C9 | C8 | H12 | 120.9° | 119.9° |
| F | C9 | C10 | 117.7° | 119.9° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H13 | 119.6° | 120.0° |
| C10 | C11 | C6 | 120.3° | 120.0° |
| C11 | C10 | H13 | 119.6° | 120.0° |
| C10 | C11 | H14 | 119.9° | 120.0° |
| C6 | C11 | H14 | 119.8° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.8° |
| H5 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | O1 | 3.0° | 0.0° |
| C | O | C1 | N | 174.4° | 180.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C1 | O1 | N | 177.2° | 180.0° |
| O | C1 | N | C2 | 141.6° | 180.0° |
| O | C1 | N | C5 | 38.7° | 0.1° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| O1 | C1 | N | C2 | 41.0° | 0.0° |
| O1 | C1 | N | C5 | 138.7° | 179.9° |
| C1 | N | C2 | C5 | 179.7° | 179.9° |
| C1 | N | C2 | C3 | 154.3° | 128.9° |
| C1 | N | C5 | C4 | 151.9° | 128.8° |
| C1 | N | C5 | H10 | 87.8° | 111.4° |
| C1 | N | C5 | H9 | 31.6° | 9.1° |
| C1 | N | C2 | H4 | 33.5° | 111.4° |
| C1 | N | C2 | H3 | 85.0° | 9.1° |
| N | C2 | C3 | H4 | 120.8° | 119.7° |
| N | C2 | C3 | H3 | 120.7° | 119.7° |
| N | C2 | C3 | N1 | 53.3° | 53.8° |
| C2 | N | C5 | C4 | 28.4° | 51.2° |
| C2 | N | C5 | H10 | 91.9° | 68.5° |
| C2 | N | C5 | H9 | 148.7° | 171.0° |
| N | C2 | H4 | H3 | 117.6° | 120.5° |
| N | C2 | C3 | H5 | 67.1° | 66.1° |
| N | C2 | C3 | H6 | 173.8° | 173.8° |
| C2 | C3 | N1 | H5 | 120.4° | 119.9° |
| C2 | C3 | N1 | H6 | 120.4° | 120.0° |
| C2 | C3 | N1 | C4 | 22.1° | 63.1° |
| C3 | C2 | N | C5 | 25.4° | 51.2° |
| C2 | C3 | N1 | C6 | 126.4° | 172.7° |
| C3 | C2 | H4 | H3 | 117.6° | 120.5° |
| C2 | C3 | H5 | H6 | 118.7° | 120.0° |
| C3 | N1 | C4 | C6 | 146.8° | 124.2° |
| C3 | N1 | C4 | C5 | 31.1° | 63.1° |
| C3 | N1 | C6 | C7 | 138.8° | 55.7° |
| C3 | N1 | C6 | C11 | 42.7° | 124.1° |
| C3 | N1 | C4 | H7 | 151.6° | 177.0° |
| C3 | N1 | C4 | H8 | 89.5° | 56.9° |
| N1 | C3 | C2 | H4 | 174.1° | 65.9° |
| N1 | C3 | C2 | H3 | 67.4° | 173.5° |
| N1 | C3 | H5 | H6 | 118.8° | 120.1° |
| N1 | C4 | C5 | H7 | 120.6° | 119.9° |
| N1 | C4 | C5 | H8 | 120.6° | 120.0° |
| N1 | C4 | C5 | N | 59.5° | 53.8° |
| C4 | N1 | C6 | C7 | 7.3° | 180.0° |
| C4 | N1 | C6 | C11 | 171.2° | 0.3° |
| N1 | C4 | H7 | H8 | 118.2° | 120.1° |
| N1 | C4 | C5 | H10 | 60.7° | 65.9° |
| N1 | C4 | C5 | H9 | 179.9° | 173.7° |
| C4 | N1 | C3 | H5 | 98.3° | 56.8° |
| C4 | N1 | C3 | H6 | 142.5° | 176.9° |
| C4 | C5 | N | H10 | 120.3° | 119.8° |
| C4 | C5 | N | H9 | 120.3° | 119.7° |
| C5 | C4 | N1 | C6 | 177.9° | 172.7° |
| C5 | C4 | H7 | H8 | 118.3° | 120.1° |
| C4 | C5 | H10 | H9 | 119.1° | 120.3° |
| N | C5 | C4 | H7 | 179.9° | 173.7° |
| N | C5 | C4 | H8 | 61.0° | 66.1° |
| N | C5 | H10 | H9 | 119.1° | 120.6° |
| C5 | N | C2 | H4 | 146.2° | 68.5° |
| C5 | N | C2 | H3 | 95.3° | 170.9° |
| N1 | C6 | C7 | C11 | 178.5° | 179.7° |
| N1 | C6 | C7 | C8 | 176.9° | 180.0° |
| N1 | C6 | C11 | C10 | 177.8° | 180.0° |
| C6 | N1 | C4 | H7 | 61.6° | 52.8° |
| C6 | N1 | C4 | H8 | 57.3° | 67.3° |
| N1 | C6 | C7 | H11 | 3.1° | 0.1° |
| N1 | C6 | C11 | H14 | 2.2° | 0.0° |
| C6 | N1 | C3 | H5 | 113.2° | 67.3° |
| C6 | N1 | C3 | H6 | 6.0° | 52.8° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | C6 | C11 | C10 | 0.6° | 0.3° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C7 | C6 | C11 | H14 | 179.4° | 179.7° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | F | 174.9° | 180.0° |
| C7 | C8 | C9 | C10 | 2.6° | 0.3° |
| C8 | C7 | C6 | C11 | 1.6° | 0.2° |
| C8 | C9 | F | C10 | 177.5° | 179.7° |
| C8 | C9 | C10 | C11 | 3.6° | 0.3° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | H13 | 176.4° | 179.9° |
| F | C9 | C10 | C11 | 173.9° | 180.0° |
| F | C9 | C8 | H12 | 5.1° | 0.1° |
| F | C9 | C10 | H13 | 6.1° | 0.2° |
| C9 | C10 | C11 | H13 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 1.9° | 0.0° |
| C10 | C9 | C8 | H12 | 177.4° | 179.8° |
| C9 | C10 | C11 | H14 | 178.1° | 180.0° |
| C10 | C11 | C6 | H14 | 180.0° | 180.0° |
| C11 | C6 | C7 | H11 | 178.4° | 179.8° |
| C6 | C11 | C10 | H13 | 178.1° | 179.8° |
| H7 | C4 | C5 | H10 | 59.8° | 54.0° |
| H7 | C4 | C5 | H9 | 59.6° | 66.4° |
| H8 | C4 | C5 | H10 | 178.7° | 174.1° |
| H8 | C4 | C5 | H9 | 59.3° | 53.8° |
| H11 | C7 | C8 | H12 | 0.0° | 0.0° |
| H13 | C10 | C11 | H14 | 2.0° | 0.3° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H4 | C2 | C3 | H5 | 53.7° | 174.1° |
| H4 | C2 | C3 | H6 | 65.5° | 54.1° |
| H3 | C2 | C3 | H5 | 172.2° | 53.6° |
| H3 | C2 | C3 | H6 | 53.0° | 66.4° |
