Q4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | F07 | sing | 1.40Å | 1.37Å | |
| C06 | C08 | sing | 1.53Å | 1.54Å | |
| C06 | C04 | sing | 1.51Å | 1.50Å | |
| N16 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N16 | C10 | sing | 1.32Å | 1.37Å | Aromatic |
| C08 | C10 | sing | 1.51Å | 1.60Å | |
| C08 | O09 | sing | 1.43Å | 1.38Å | |
| C15 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| O05 | C04 | doub | 1.21Å | 1.15Å | |
| C04 | O03 | sing | 1.34Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C13 | BR1 | sing | 1.89Å | 1.91Å | |
| C13 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C02 | O03 | sing | 1.45Å | 1.34Å | |
| C02 | C01 | sing | 1.53Å | 1.66Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| O09 | H9 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F07 | C06 | C08 | 112.6° | 109.5° |
| F07 | C06 | C04 | 109.5° | 109.5° |
| F07 | C06 | H7 | 108.0° | 109.5° |
| C08 | C06 | C04 | 114.0° | 109.4° |
| C06 | C08 | C10 | 116.2° | 109.5° |
| C06 | C08 | O09 | 110.0° | 109.5° |
| C08 | C06 | H7 | 105.9° | 109.5° |
| C06 | C08 | H8 | 106.9° | 109.5° |
| C06 | C04 | O05 | 119.0° | 120.1° |
| C06 | C04 | O03 | 123.9° | 119.9° |
| C04 | C06 | H7 | 106.4° | 109.5° |
| C15 | N16 | C10 | 122.0° | 121.7° |
| N16 | C15 | C13 | 121.2° | 120.8° |
| N16 | C15 | H1 | 119.4° | 119.6° |
| N16 | C10 | C08 | 118.8° | 119.6° |
| N16 | C10 | C11 | 119.3° | 120.8° |
| C10 | C08 | O09 | 108.3° | 109.4° |
| C08 | C10 | C11 | 121.9° | 119.6° |
| C10 | C08 | H8 | 106.3° | 109.5° |
| O09 | C08 | H8 | 108.9° | 109.5° |
| C08 | O09 | H9 | 109.5° | 114.0° |
| C15 | C13 | BR1 | 120.4° | 120.4° |
| C15 | C13 | C12 | 118.9° | 119.1° |
| C13 | C15 | H1 | 119.4° | 119.6° |
| O05 | C04 | O03 | 117.1° | 120.0° |
| C04 | O03 | C02 | 112.7° | 117.0° |
| C10 | C11 | C12 | 120.6° | 119.2° |
| C10 | C11 | H10 | 119.7° | 120.4° |
| BR1 | C13 | C12 | 120.7° | 120.5° |
| C13 | C12 | C11 | 117.9° | 118.4° |
| C13 | C12 | H11 | 121.0° | 120.8° |
| O03 | C02 | C01 | 109.6° | 109.5° |
| O03 | C02 | H5 | 109.4° | 109.4° |
| O03 | C02 | H6 | 109.4° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 109.4° | 109.5° |
| C01 | C02 | H6 | 109.4° | 109.5° |
| C12 | C11 | H10 | 119.7° | 120.4° |
| C11 | C12 | H11 | 121.1° | 120.8° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F07 | C06 | C08 | C04 | 125.5° | 120.0° |
| F07 | C06 | C08 | H7 | 117.8° | 120.0° |
| F07 | C06 | C04 | H7 | 116.5° | 120.0° |
| F07 | C06 | C08 | C10 | 3.1° | 55.0° |
| F07 | C06 | C08 | O09 | 120.4° | 65.0° |
| F07 | C06 | C04 | O05 | 47.0° | 74.9° |
| F07 | C06 | C04 | O03 | 134.3° | 105.0° |
| F07 | C06 | C08 | H8 | 121.6° | 175.0° |
| C08 | C06 | C04 | H7 | 116.4° | 120.0° |
| C06 | C08 | C10 | N16 | 122.4° | 55.3° |
| C06 | C08 | C10 | O09 | 124.3° | 120.0° |
| C06 | C08 | C10 | H8 | 118.8° | 120.0° |
| C06 | C08 | O09 | H8 | 116.8° | 120.0° |
| C08 | C06 | C04 | O05 | 174.1° | 45.0° |
| C08 | C06 | C04 | O03 | 7.1° | 135.0° |
| C06 | C08 | C10 | C11 | 59.7° | 125.0° |
| C06 | C08 | O09 | H9 | 180.0° | 60.0° |
| C04 | C06 | C08 | C10 | 128.6° | 175.0° |
| C04 | C06 | C08 | O09 | 5.2° | 55.0° |
| C06 | C04 | O05 | O03 | 178.8° | 179.9° |
| C06 | C04 | O03 | C02 | 147.6° | 180.0° |
| C04 | C06 | C08 | H8 | 112.9° | 65.0° |
| C15 | N16 | C10 | C08 | 179.3° | 179.8° |
| N16 | C15 | C13 | H1 | 180.0° | 179.7° |
| C15 | N16 | C10 | C11 | 1.4° | 0.0° |
| N16 | C15 | C13 | BR1 | 179.9° | 179.8° |
| N16 | C15 | C13 | C12 | 0.2° | 0.7° |
| N16 | C10 | C08 | C11 | 177.9° | 179.7° |
| N16 | C10 | C08 | O09 | 113.3° | 175.3° |
| C10 | N16 | C15 | C13 | 0.7° | 0.5° |
| N16 | C10 | C11 | C12 | 1.6° | 0.3° |
| C10 | N16 | C15 | H1 | 179.4° | 179.8° |
| N16 | C10 | C08 | H8 | 3.6° | 64.7° |
| N16 | C10 | C11 | H10 | 178.4° | 179.8° |
| C10 | C08 | O09 | H8 | 115.2° | 120.0° |
| C08 | C10 | C11 | C12 | 179.5° | 180.0° |
| C10 | C08 | C06 | H7 | 114.8° | 65.0° |
| C10 | C08 | O09 | H9 | 52.0° | 60.0° |
| C08 | C10 | C11 | H10 | 0.5° | 0.0° |
| O09 | C08 | C10 | C11 | 64.7° | 5.0° |
| O09 | C08 | C06 | H7 | 121.8° | 175.0° |
| C15 | C13 | BR1 | C12 | 179.7° | 179.5° |
| C15 | C13 | C12 | C11 | 0.4° | 0.5° |
| C15 | C13 | C12 | H11 | 179.6° | 179.5° |
| O05 | C04 | O03 | C02 | 31.2° | 0.0° |
| O05 | C04 | C06 | H7 | 69.5° | 165.0° |
| C04 | O03 | C02 | C01 | 157.9° | 180.0° |
| C04 | O03 | C02 | H5 | 37.9° | 59.9° |
| C04 | O03 | C02 | H6 | 82.1° | 60.0° |
| O03 | C04 | C06 | H7 | 109.2° | 15.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C08 | H8 | 178.5° | 115.0° |
| C10 | C11 | C12 | H11 | 178.9° | 179.9° |
| BR1 | C13 | C12 | C11 | 179.8° | 179.9° |
| BR1 | C13 | C15 | H1 | 0.1° | 0.1° |
| BR1 | C13 | C12 | H11 | 0.1° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C13 | C15 | H1 | 179.8° | 179.6° |
| C13 | C12 | C11 | H10 | 178.9° | 180.0° |
| O03 | C02 | C01 | H5 | 120.0° | 120.0° |
| O03 | C02 | C01 | H6 | 120.0° | 120.0° |
| O03 | C02 | C01 | H2 | 180.0° | 60.0° |
| O03 | C02 | C01 | H3 | 60.0° | 179.9° |
| O03 | C02 | C01 | H4 | 60.0° | 60.0° |
| O03 | C02 | H5 | H6 | 119.9° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C01 | C02 | H5 | H6 | 119.9° | 120.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C02 | H5 | 60.0° | 180.0° |
| H2 | C01 | C02 | H6 | 60.0° | 60.0° |
| H3 | C01 | C02 | H5 | 180.0° | 60.1° |
| H3 | C01 | C02 | H6 | 60.0° | 60.0° |
| H4 | C01 | C02 | H5 | 60.0° | 60.0° |
| H4 | C01 | C02 | H6 | 180.0° | 180.0° |
| H7 | C06 | C08 | H8 | 3.7° | 55.0° |
| H8 | C08 | O09 | H9 | 63.2° | 180.0° |
| H10 | C11 | C12 | H11 | 1.1° | 0.1° |
