Q4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.37Å | 1.44Å | Aromatic |
| C10 | N12 | sing | 1.39Å | 1.37Å | |
| C11 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C21 | sing | 1.35Å | 1.38Å | |
| C13 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | O17 | sing | 1.34Å | 1.37Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.33Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.49Å | |
| N16 | O17 | sing | 1.21Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| C18 | C20 | sing | 1.53Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.47Å | 1.46Å | |
| C21 | O23 | doub | 1.22Å | 1.26Å | |
| C22 | C24 | doub | 1.34Å | 1.46Å | |
| C22 | C28 | sing | 1.50Å | 1.46Å | |
| C24 | C25 | sing | 1.50Å | 1.40Å | |
| C24 | C29 | sing | 1.47Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C26 | O27 | sing | 1.43Å | 1.25Å | |
| O27 | C28 | sing | 1.43Å | 1.34Å | |
| C29 | O30 | doub | 1.22Å | 1.25Å | |
| C29 | O31 | sing | 1.35Å | 1.33Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C03 | H23 | sing | 1.09Å | 1.10Å | |
| C03 | H24 | sing | 1.09Å | 1.10Å | |
| N12 | H38 | sing | 0.97Å | 1.00Å | |
| O31 | H50 | sing | 0.97Å | 0.95Å | |
| C10 | S09 | sing | 1.76Å | 1.67Å | Aromatic |
| S09 | C04 | sing | 1.76Å | 1.56Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.54Å | Aromatic |
| C05 | C11 | sing | 1.45Å | 1.52Å | Aromatic |
| C05 | C06 | sing | 1.52Å | 1.50Å | |
| C04 | C03 | sing | 1.52Å | 1.49Å | |
| C03 | C02 | sing | 1.53Å | 1.47Å | |
| C06 | C01 | sing | 1.53Å | 1.36Å | |
| C01 | C02 | sing | 1.53Å | 1.46Å | |
| C02 | F08 | sing | 1.40Å | 1.36Å | |
| C02 | F07 | sing | 1.40Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N12 | 117.1° | 125.1° |
| C10 | C11 | C13 | 125.5° | 123.2° |
| C11 | C10 | S09 | 116.6° | 109.8° |
| C10 | C11 | C05 | 106.2° | 113.7° |
| C10 | N12 | C21 | 123.8° | 120.0° |
| C10 | N12 | H38 | 118.1° | 120.0° |
| N12 | C10 | S09 | 126.1° | 125.1° |
| C11 | C13 | N14 | 124.7° | 126.7° |
| C11 | C13 | O17 | 122.8° | 126.8° |
| C13 | C11 | C05 | 128.2° | 123.1° |
| N12 | C21 | C22 | 112.3° | 120.0° |
| N12 | C21 | O23 | 121.4° | 120.0° |
| C21 | N12 | H38 | 118.1° | 120.0° |
| N14 | C13 | O17 | 112.4° | 106.6° |
| C13 | N14 | C15 | 105.8° | 105.5° |
| C13 | O17 | N16 | 102.8° | 109.7° |
| N14 | C15 | N16 | 108.0° | 107.7° |
| N14 | C15 | C18 | 124.3° | 126.1° |
| N16 | C15 | C18 | 127.7° | 126.2° |
| C15 | N16 | O17 | 110.9° | 110.6° |
| C15 | C18 | C19 | 119.5° | 117.5° |
| C15 | C18 | C20 | 118.3° | 117.5° |
| C15 | C18 | H39 | 115.5° | 115.6° |
| C19 | C18 | C20 | 61.3° | 60.0° |
| C18 | C19 | C20 | 58.1° | 60.0° |
| C19 | C18 | H39 | 115.4° | 117.5° |
| C18 | C19 | H40 | 120.3° | 117.5° |
| C18 | C19 | H41 | 120.3° | 117.5° |
| C18 | C20 | C19 | 60.6° | 60.0° |
| C20 | C18 | H39 | 116.1° | 117.5° |
| C18 | C20 | H42 | 119.9° | 117.5° |
| C18 | C20 | H43 | 119.9° | 117.6° |
| C20 | C19 | H40 | 120.3° | 117.5° |
| C20 | C19 | H41 | 120.3° | 117.5° |
| C19 | C20 | H42 | 119.9° | 117.4° |
| C19 | C20 | H43 | 119.9° | 117.5° |
| C22 | C21 | O23 | 126.3° | 120.0° |
| C21 | C22 | C24 | 119.5° | 118.8° |
| C21 | C22 | C28 | 123.6° | 118.8° |
| C24 | C22 | C28 | 116.8° | 122.4° |
| C22 | C24 | C25 | 120.7° | 122.1° |
| C22 | C24 | C29 | 121.9° | 119.0° |
| C22 | C28 | O27 | 119.0° | 110.0° |
| C22 | C28 | H49 | 107.0° | 109.4° |
| C22 | C28 | H48 | 107.0° | 109.4° |
| C25 | C24 | C29 | 116.8° | 119.0° |
| C24 | C25 | C26 | 114.0° | 109.6° |
| C24 | C25 | H44 | 108.3° | 109.5° |
| C24 | C25 | H45 | 108.3° | 109.4° |
| C24 | C29 | O30 | 123.8° | 120.0° |
| C24 | C29 | O31 | 114.2° | 120.0° |
| C25 | C26 | O27 | 117.5° | 108.5° |
| C26 | C25 | H44 | 108.3° | 109.5° |
| C26 | C25 | H45 | 108.3° | 109.4° |
| C25 | C26 | H47 | 107.4° | 109.6° |
| C25 | C26 | H46 | 107.4° | 109.6° |
| C26 | O27 | C28 | 125.1° | 113.0° |
| O27 | C26 | H47 | 107.5° | 109.7° |
| O27 | C26 | H46 | 107.4° | 109.7° |
| O27 | C28 | H49 | 107.0° | 109.5° |
| O27 | C28 | H48 | 107.1° | 109.1° |
| O30 | C29 | O31 | 121.9° | 119.9° |
| C29 | O31 | H50 | 109.5° | 117.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | C06 | 108.0° | 109.5° |
| H1 | C01 | C02 | 108.0° | 109.6° |
| H2 | C01 | C06 | 108.0° | 109.5° |
| H2 | C01 | C02 | 108.0° | 109.5° |
| H17 | C06 | H18 | 109.5° | 109.7° |
| H17 | C06 | C05 | 107.7° | 109.6° |
| H17 | C06 | C01 | 107.8° | 109.5° |
| H18 | C06 | C05 | 107.8° | 109.6° |
| H18 | C06 | C01 | 107.7° | 109.6° |
| H40 | C19 | H41 | 109.5° | 115.5° |
| H42 | C20 | H43 | 109.4° | 115.5° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H47 | C26 | H46 | 109.4° | 109.8° |
| H49 | C28 | H48 | 109.5° | 109.3° |
| H23 | C03 | H24 | 109.5° | 109.6° |
| H23 | C03 | C04 | 107.6° | 109.6° |
| H23 | C03 | C02 | 107.5° | 109.6° |
| H24 | C03 | C04 | 107.5° | 109.5° |
| H24 | C03 | C02 | 107.6° | 109.8° |
| C10 | S09 | C04 | 95.0° | 92.2° |
| S09 | C04 | C05 | 114.9° | 111.0° |
| S09 | C04 | C03 | 132.9° | 124.6° |
| C04 | C05 | C11 | 107.2° | 113.3° |
| C04 | C05 | C06 | 124.7° | 123.2° |
| C05 | C04 | C03 | 112.2° | 124.4° |
| C11 | C05 | C06 | 128.0° | 123.5° |
| C05 | C06 | C01 | 116.3° | 108.8° |
| C04 | C03 | C02 | 117.0° | 108.8° |
| C03 | C02 | C01 | 120.6° | 108.9° |
| C03 | C02 | F08 | 117.2° | 109.6° |
| C03 | C02 | F07 | 109.6° | 109.7° |
| C06 | C01 | C02 | 115.2° | 109.2° |
| C01 | C02 | F08 | 109.1° | 109.5° |
| C01 | C02 | F07 | 100.6° | 109.5° |
| F08 | C02 | F07 | 95.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N12 | S09 | 174.5° | 180.0° |
| C10 | C11 | C13 | C05 | 175.3° | 180.0° |
| C11 | C10 | N12 | C21 | 177.7° | 180.0° |
| C10 | C11 | C13 | N14 | 8.7° | 0.0° |
| C10 | C11 | C13 | O17 | 170.1° | 179.6° |
| C11 | C10 | N12 | H38 | 2.3° | 0.0° |
| C11 | C10 | S09 | C04 | 0.3° | 0.0° |
| C10 | C11 | C05 | C04 | 2.7° | 0.0° |
| C10 | C11 | C05 | C06 | 178.0° | 179.9° |
| N12 | C10 | C11 | C13 | 7.2° | 0.0° |
| C10 | N12 | C21 | H38 | 180.0° | 180.0° |
| C10 | N12 | C21 | C22 | 175.1° | 180.0° |
| C10 | N12 | C21 | O23 | 5.5° | 0.0° |
| N12 | C10 | S09 | C04 | 174.3° | 180.0° |
| N12 | C10 | C11 | C05 | 176.6° | 180.0° |
| C11 | C13 | N14 | O17 | 178.9° | 179.7° |
| C11 | C13 | N14 | C15 | 179.2° | 180.0° |
| C11 | C13 | O17 | N16 | 179.8° | 180.0° |
| C13 | C11 | C10 | S09 | 177.7° | 179.9° |
| C13 | C11 | C05 | C04 | 178.8° | 180.0° |
| C13 | C11 | C05 | C06 | 5.9° | 0.1° |
| N12 | C21 | C22 | O23 | 179.3° | 180.0° |
| N12 | C21 | C22 | C24 | 179.5° | 76.3° |
| N12 | C21 | C22 | C28 | 4.1° | 104.0° |
| C21 | N12 | C10 | S09 | 3.1° | 0.1° |
| C13 | N14 | C15 | N16 | 1.7° | 0.2° |
| C13 | N14 | C15 | C18 | 179.9° | 179.8° |
| N14 | C13 | O17 | N16 | 1.2° | 0.2° |
| N14 | C13 | C11 | C05 | 175.9° | 180.0° |
| O17 | C13 | N14 | C15 | 1.8° | 0.3° |
| C13 | O17 | N16 | C15 | 0.0° | 0.1° |
| O17 | C13 | C11 | C05 | 5.2° | 0.3° |
| N14 | C15 | N16 | C18 | 178.1° | 180.0° |
| N14 | C15 | N16 | O17 | 1.1° | 0.1° |
| N14 | C15 | C18 | C19 | 42.3° | 120.0° |
| N14 | C15 | C18 | C20 | 28.9° | 171.4° |
| N14 | C15 | C18 | H39 | 173.1° | 25.7° |
| N16 | C15 | C18 | C19 | 135.6° | 60.0° |
| N16 | C15 | C18 | C20 | 153.2° | 8.6° |
| N16 | C15 | C18 | H39 | 9.0° | 154.3° |
| C18 | C15 | N16 | O17 | 179.2° | 180.0° |
| C15 | C18 | C19 | C20 | 108.1° | 107.5° |
| C15 | C18 | C19 | H39 | 144.6° | 145.0° |
| C15 | C18 | C20 | H39 | 144.0° | 145.1° |
| C15 | C18 | C19 | H40 | 142.9° | 145.1° |
| C15 | C18 | C19 | H41 | 0.8° | 0.0° |
| C15 | C18 | C20 | H42 | 0.4° | 0.0° |
| C15 | C18 | C20 | H43 | 140.4° | 145.0° |
| C19 | C18 | C20 | H39 | 106.0° | 107.4° |
| C18 | C19 | C20 | H40 | 109.0° | 107.5° |
| C18 | C19 | C20 | H41 | 109.0° | 107.5° |
| C18 | C19 | H40 | H41 | 145.8° | 145.7° |
| C19 | C18 | C20 | H42 | 109.7° | 107.4° |
| C19 | C18 | C20 | H43 | 109.6° | 107.5° |
| C18 | C20 | H42 | H43 | 144.4° | 145.8° |
| C20 | C19 | H40 | H41 | 145.8° | 145.6° |
| C19 | C20 | H42 | H43 | 144.4° | 145.6° |
| C21 | C22 | C24 | C28 | 176.6° | 179.7° |
| C21 | C22 | C24 | C25 | 178.5° | 179.7° |
| C21 | C22 | C24 | C29 | 7.0° | 0.3° |
| C21 | C22 | C28 | O27 | 178.6° | 164.2° |
| C21 | C22 | C28 | H49 | 57.3° | 75.5° |
| C21 | C22 | C28 | H48 | 60.0° | 44.3° |
| C22 | C21 | N12 | H38 | 4.9° | 0.0° |
| O23 | C21 | C22 | C24 | 1.1° | 103.7° |
| O23 | C21 | C22 | C28 | 175.2° | 76.0° |
| O23 | C21 | N12 | H38 | 174.5° | 180.0° |
| C22 | C24 | C25 | C29 | 171.9° | 179.9° |
| C22 | C24 | C25 | C26 | 14.9° | 16.7° |
| C24 | C22 | C28 | O27 | 4.9° | 16.1° |
| C22 | C24 | C29 | O30 | 98.7° | 6.2° |
| C22 | C24 | C29 | O31 | 84.5° | 173.8° |
| C22 | C24 | C25 | H44 | 135.6° | 103.4° |
| C22 | C24 | C25 | H45 | 105.7° | 136.7° |
| C24 | C22 | C28 | H49 | 126.3° | 104.2° |
| C24 | C22 | C28 | H48 | 116.4° | 136.0° |
| C28 | C22 | C24 | C25 | 4.9° | 0.6° |
| C28 | C22 | C24 | C29 | 176.4° | 179.4° |
| C22 | C28 | O27 | C26 | 20.2° | 51.1° |
| C22 | C28 | O27 | H49 | 121.3° | 120.3° |
| C22 | C28 | O27 | H48 | 121.3° | 120.0° |
| C22 | C28 | H49 | H48 | 115.7° | 119.8° |
| C24 | C25 | C26 | H44 | 120.6° | 120.1° |
| C24 | C25 | C26 | H45 | 120.7° | 120.0° |
| C24 | C25 | C26 | O27 | 27.9° | 48.4° |
| C25 | C24 | C29 | O30 | 89.4° | 173.8° |
| C25 | C24 | C29 | O31 | 87.3° | 6.1° |
| C24 | C25 | H44 | H45 | 118.0° | 119.9° |
| C24 | C25 | C26 | H47 | 93.3° | 168.1° |
| C24 | C25 | C26 | H46 | 149.0° | 71.4° |
| C29 | C24 | C25 | C26 | 173.2° | 163.4° |
| C24 | C29 | O30 | O31 | 176.5° | 180.0° |
| C29 | C24 | C25 | H44 | 52.5° | 76.6° |
| C29 | C24 | C25 | H45 | 66.2° | 43.4° |
| C24 | C29 | O31 | H50 | 176.8° | 179.9° |
| C25 | C26 | O27 | H47 | 121.2° | 119.7° |
| C25 | C26 | O27 | H46 | 121.2° | 119.7° |
| C25 | C26 | O27 | C28 | 31.5° | 69.4° |
| C26 | C25 | H44 | H45 | 117.9° | 120.0° |
| C25 | C26 | H47 | H46 | 116.3° | 120.4° |
| O27 | C26 | C25 | H44 | 148.5° | 71.7° |
| O27 | C26 | C25 | H45 | 92.8° | 168.3° |
| O27 | C26 | H47 | H46 | 116.4° | 120.6° |
| C26 | O27 | C28 | H49 | 141.5° | 69.2° |
| C26 | O27 | C28 | H48 | 101.1° | 171.2° |
| C28 | O27 | C26 | H47 | 89.6° | 170.9° |
| C28 | O27 | C26 | H46 | 152.7° | 50.3° |
| O27 | C28 | H49 | H48 | 115.7° | 119.5° |
| O30 | C29 | O31 | H50 | 0.0° | 0.0° |
| H1 | C01 | H2 | C06 | 117.4° | 120.1° |
| H1 | C01 | H2 | C02 | 117.4° | 120.2° |
| H1 | C01 | C06 | H17 | 32.4° | 50.8° |
| H1 | C01 | C06 | H18 | 85.7° | 171.1° |
| H1 | C01 | C06 | C05 | 153.3° | 69.0° |
| H1 | C01 | C02 | C03 | 167.9° | 49.5° |
| H1 | C01 | C06 | C02 | 120.8° | 120.0° |
| H1 | C01 | C02 | F08 | 52.1° | 70.4° |
| H1 | C01 | C02 | F07 | 47.4° | 169.4° |
| H2 | C01 | C06 | H17 | 150.7° | 69.4° |
| H2 | C01 | C06 | H18 | 32.6° | 51.0° |
| H2 | C01 | C06 | C05 | 88.4° | 170.8° |
| H2 | C01 | C02 | C03 | 73.8° | 169.6° |
| H2 | C01 | C06 | C02 | 120.9° | 119.9° |
| H2 | C01 | C02 | F08 | 66.2° | 49.8° |
| H2 | C01 | C02 | F07 | 165.7° | 70.4° |
| H17 | C06 | H18 | C05 | 116.9° | 120.4° |
| H17 | C06 | H18 | C01 | 116.9° | 120.3° |
| H17 | C06 | C05 | C04 | 111.1° | 137.1° |
| H17 | C06 | C05 | C11 | 74.4° | 43.0° |
| H17 | C06 | C05 | C01 | 121.0° | 119.8° |
| H17 | C06 | C01 | C02 | 88.5° | 170.7° |
| H18 | C06 | C05 | C04 | 130.9° | 102.5° |
| H18 | C06 | C05 | C11 | 43.6° | 77.4° |
| H18 | C06 | C05 | C01 | 121.0° | 119.8° |
| H18 | C06 | C01 | C02 | 153.5° | 68.9° |
| H39 | C18 | C19 | H40 | 1.7° | 0.0° |
| H39 | C18 | C19 | H41 | 143.9° | 145.0° |
| H39 | C18 | C20 | H42 | 144.3° | 145.1° |
| H39 | C18 | C20 | H43 | 3.6° | 0.1° |
| H40 | C19 | C20 | H42 | 141.4° | 145.0° |
| H40 | C19 | C20 | H43 | 0.7° | 0.0° |
| H41 | C19 | C20 | H42 | 0.7° | 0.0° |
| H41 | C19 | C20 | H43 | 141.4° | 144.9° |
| H44 | C25 | C26 | H47 | 27.3° | 48.0° |
| H44 | C25 | C26 | H46 | 90.4° | 168.6° |
| H45 | C25 | C26 | H47 | 146.0° | 71.9° |
| H45 | C25 | C26 | H46 | 28.3° | 48.6° |
| H23 | C03 | H24 | C04 | 116.6° | 120.2° |
| H23 | C03 | H24 | C02 | 116.6° | 120.4° |
| H23 | C03 | C04 | S09 | 69.3° | 43.6° |
| H23 | C03 | C04 | C05 | 112.1° | 136.4° |
| H23 | C03 | C04 | C02 | 121.1° | 119.7° |
| H23 | C03 | C02 | C01 | 87.2° | 169.7° |
| H23 | C03 | C02 | F08 | 49.7° | 70.5° |
| H23 | C03 | C02 | F07 | 156.9° | 49.8° |
| H24 | C03 | C04 | S09 | 48.5° | 76.6° |
| H24 | C03 | C04 | C05 | 130.1° | 103.4° |
| H24 | C03 | C04 | C02 | 121.1° | 120.0° |
| H24 | C03 | C02 | C01 | 155.0° | 69.9° |
| H24 | C03 | C02 | F08 | 68.1° | 49.9° |
| H24 | C03 | C02 | F07 | 39.1° | 170.2° |
| H38 | N12 | C10 | S09 | 176.9° | 180.0° |
| C10 | S09 | C04 | C05 | 2.1° | 0.0° |
| S09 | C10 | C11 | C05 | 1.5° | 0.0° |
| C10 | S09 | C04 | C03 | 179.3° | 180.0° |
| S09 | C04 | C05 | C03 | 178.9° | 180.0° |
| S09 | C04 | C05 | C11 | 3.2° | 0.0° |
| S09 | C04 | C05 | C06 | 178.7° | 179.9° |
| S09 | C04 | C03 | C02 | 169.6° | 163.4° |
| C04 | C05 | C11 | C06 | 175.3° | 179.9° |
| C05 | C04 | C03 | C02 | 9.0° | 16.6° |
| C04 | C05 | C06 | C01 | 9.9° | 17.4° |
| C11 | C05 | C04 | C03 | 177.9° | 180.0° |
| C11 | C05 | C06 | C01 | 164.6° | 162.8° |
| C06 | C05 | C04 | C03 | 2.4° | 0.1° |
| C05 | C06 | C01 | C02 | 32.5° | 50.9° |
| C04 | C03 | C02 | C01 | 33.9° | 50.0° |
| C04 | C03 | C02 | F08 | 170.8° | 169.8° |
| C04 | C03 | C02 | F07 | 82.0° | 69.9° |
| C03 | C02 | C01 | C06 | 47.0° | 70.5° |
| C03 | C02 | C01 | F08 | 140.0° | 119.8° |
| C03 | C02 | C01 | F07 | 120.5° | 120.0° |
| C03 | C02 | F08 | F07 | 115.3° | 120.4° |
| C06 | C01 | C02 | F08 | 173.0° | 169.6° |
| C06 | C01 | C02 | F07 | 73.4° | 49.4° |
| C01 | C02 | F08 | F07 | 103.1° | 120.2° |
