QT7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | C1 | sing | 1.53Å | 1.53Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| N1 | C51 | sing | 1.46Å | 1.48Å | |
| C1 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | C51 | sing | 1.54Å | 1.53Å | |
| C7 | S | sing | 1.83Å | 1.67Å | |
| C51 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | S | sing | 1.83Å | 1.67Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C51 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | CL1 | sing | 1.80Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | O1 | 120.5° | 120.0° |
| C10 | C9 | N1 | 117.5° | 120.0° |
| C9 | C10 | H12 | 108.6° | 109.5° |
| C9 | C10 | H13 | 108.6° | 109.5° |
| C9 | C10 | CL1 | 112.8° | 109.4° |
| C5 | C1 | C4 | 110.3° | 109.5° |
| C5 | C1 | C2 | 109.7° | 109.5° |
| C5 | C1 | C3 | 109.4° | 109.5° |
| C1 | C5 | H3 | 109.5° | 109.4° |
| C1 | C5 | H4 | 109.5° | 109.5° |
| C1 | C5 | H5 | 109.5° | 109.4° |
| O1 | C9 | N1 | 121.9° | 120.0° |
| C9 | N1 | C4 | 125.8° | 120.0° |
| C9 | N1 | C51 | 120.7° | 120.0° |
| C4 | N1 | C51 | 113.5° | 120.0° |
| N1 | C4 | C1 | 115.5° | 109.5° |
| N1 | C4 | H1 | 107.9° | 109.5° |
| N1 | C4 | H2 | 107.9° | 109.5° |
| N1 | C51 | C6 | 109.2° | 109.7° |
| N1 | C51 | C8 | 110.8° | 109.7° |
| N1 | C51 | H21 | 110.5° | 109.6° |
| C4 | C1 | C2 | 107.9° | 109.4° |
| C4 | C1 | C3 | 110.2° | 109.5° |
| C1 | C4 | H1 | 107.9° | 109.4° |
| C1 | C4 | H2 | 108.0° | 109.5° |
| C2 | C1 | C3 | 109.4° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 109.5° | 109.5° |
| C1 | C2 | H20 | 109.5° | 109.5° |
| C1 | C3 | H15 | 109.5° | 109.5° |
| C1 | C3 | H16 | 109.5° | 109.5° |
| C1 | C3 | H17 | 109.5° | 109.5° |
| C7 | C6 | C51 | 110.7° | 106.6° |
| C6 | C7 | S | 105.0° | 102.6° |
| C7 | C6 | H6 | 109.2° | 110.0° |
| C7 | C6 | H7 | 109.2° | 110.0° |
| C6 | C7 | H8 | 110.6° | 110.8° |
| C6 | C7 | H9 | 110.6° | 110.7° |
| C6 | C51 | C8 | 106.8° | 108.7° |
| C51 | C6 | H6 | 109.2° | 110.1° |
| C51 | C6 | H7 | 109.2° | 110.0° |
| C6 | C51 | H21 | 109.8° | 109.6° |
| C7 | S | C8 | 99.6° | 97.0° |
| C7 | S | O2 | 110.8° | 109.3° |
| C7 | S | O3 | 111.0° | 109.3° |
| S | C7 | H8 | 110.6° | 110.8° |
| S | C7 | H9 | 110.6° | 110.8° |
| C51 | C8 | S | 104.1° | 105.1° |
| C51 | C8 | H10 | 110.8° | 110.3° |
| C51 | C8 | H11 | 110.8° | 110.4° |
| C8 | C51 | H21 | 109.7° | 109.5° |
| C8 | S | O2 | 112.2° | 109.4° |
| C8 | S | O3 | 110.0° | 109.4° |
| S | C8 | H10 | 110.8° | 110.3° |
| S | C8 | H11 | 110.8° | 110.3° |
| O2 | S | O3 | 112.5° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 110.1° |
| H8 | C7 | H9 | 109.5° | 110.8° |
| H10 | C8 | H11 | 109.4° | 110.3° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | CL1 | 108.6° | 109.5° |
| H13 | C10 | CL1 | 108.6° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H15 | C3 | H17 | 109.4° | 109.5° |
| H16 | C3 | H17 | 109.4° | 109.4° |
| H18 | C2 | H19 | 109.5° | 109.4° |
| H18 | C2 | H20 | 109.5° | 109.4° |
| H19 | C2 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | O1 | N1 | 179.5° | 179.9° |
| C10 | C9 | N1 | C4 | 9.8° | 175.7° |
| C10 | C9 | N1 | C51 | 172.0° | 4.5° |
| C9 | C10 | H12 | H13 | 118.5° | 120.0° |
| C9 | C10 | H12 | CL1 | 123.1° | 120.0° |
| C9 | C10 | H13 | CL1 | 123.1° | 120.0° |
| C5 | C1 | C4 | N1 | 59.3° | 54.7° |
| C5 | C1 | C4 | C2 | 119.8° | 120.0° |
| C5 | C1 | C4 | C3 | 120.8° | 120.0° |
| C5 | C1 | C2 | C3 | 120.0° | 120.0° |
| C5 | C1 | C4 | H1 | 61.6° | 65.3° |
| C5 | C1 | C4 | H2 | 179.8° | 174.7° |
| C1 | C5 | H3 | H4 | 120.0° | 120.0° |
| C1 | C5 | H3 | H5 | 120.0° | 119.9° |
| C1 | C5 | H4 | H5 | 120.0° | 120.0° |
| C5 | C1 | C3 | H15 | 180.0° | 60.0° |
| C5 | C1 | C3 | H16 | 60.0° | 180.0° |
| C5 | C1 | C3 | H17 | 60.0° | 60.0° |
| C5 | C1 | C2 | H18 | 180.0° | 63.6° |
| C5 | C1 | C2 | H19 | 60.0° | 176.5° |
| C5 | C1 | C2 | H20 | 60.0° | 56.4° |
| O1 | C9 | N1 | C4 | 169.7° | 4.2° |
| O1 | C9 | N1 | C51 | 8.5° | 175.5° |
| O1 | C9 | C10 | H12 | 53.4° | 126.5° |
| O1 | C9 | C10 | H13 | 172.4° | 113.5° |
| O1 | C9 | C10 | CL1 | 67.1° | 6.5° |
| C9 | N1 | C4 | C51 | 178.3° | 179.7° |
| C9 | N1 | C4 | C1 | 97.9° | 85.9° |
| C9 | N1 | C51 | C6 | 51.8° | 69.0° |
| C9 | N1 | C51 | C8 | 65.6° | 171.7° |
| C9 | N1 | C4 | H1 | 23.0° | 34.0° |
| C9 | N1 | C4 | H2 | 141.2° | 154.0° |
| N1 | C9 | C10 | H12 | 126.1° | 53.6° |
| N1 | C9 | C10 | H13 | 7.1° | 66.4° |
| C9 | N1 | C51 | H21 | 172.6° | 51.4° |
| N1 | C9 | C10 | CL1 | 113.4° | 173.6° |
| N1 | C4 | C1 | H1 | 120.9° | 119.9° |
| N1 | C4 | C1 | H2 | 120.9° | 120.0° |
| N1 | C4 | C1 | C2 | 179.1° | 65.3° |
| N1 | C4 | C1 | C3 | 61.6° | 174.7° |
| C4 | N1 | C51 | C6 | 129.8° | 111.3° |
| C4 | N1 | C51 | C8 | 112.9° | 8.0° |
| N1 | C4 | H1 | H2 | 117.2° | 120.0° |
| C4 | N1 | C51 | H21 | 9.0° | 128.3° |
| C51 | N1 | C4 | C1 | 83.8° | 93.8° |
| N1 | C51 | C6 | C7 | 135.2° | 167.0° |
| N1 | C51 | C6 | C8 | 119.8° | 119.9° |
| N1 | C51 | C6 | H21 | 121.2° | 120.4° |
| N1 | C51 | C8 | H21 | 122.3° | 120.4° |
| N1 | C51 | C8 | S | 151.7° | 147.8° |
| C51 | N1 | C4 | H1 | 155.3° | 146.2° |
| C51 | N1 | C4 | H2 | 37.1° | 26.2° |
| N1 | C51 | C6 | H6 | 104.6° | 73.7° |
| N1 | C51 | C6 | H7 | 15.1° | 47.8° |
| N1 | C51 | C8 | H10 | 89.1° | 93.3° |
| N1 | C51 | C8 | H11 | 32.6° | 28.8° |
| C4 | C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C4 | H1 | H2 | 117.3° | 120.1° |
| C4 | C1 | C5 | H3 | 180.0° | 60.0° |
| C4 | C1 | C5 | H4 | 60.0° | 180.0° |
| C4 | C1 | C5 | H5 | 60.0° | 60.0° |
| C4 | C1 | C3 | H15 | 58.6° | 60.0° |
| C4 | C1 | C3 | H16 | 61.4° | 60.0° |
| C4 | C1 | C3 | H17 | 178.6° | 179.9° |
| C4 | C1 | C2 | H18 | 59.8° | 176.4° |
| C4 | C1 | C2 | H19 | 179.9° | 56.4° |
| C4 | C1 | C2 | H20 | 60.2° | 63.6° |
| C2 | C1 | C4 | H1 | 58.2° | 174.7° |
| C2 | C1 | C4 | H2 | 60.1° | 54.7° |
| C2 | C1 | C5 | H3 | 61.3° | 180.0° |
| C2 | C1 | C5 | H4 | 178.7° | 60.0° |
| C2 | C1 | C5 | H5 | 58.7° | 60.0° |
| C2 | C1 | C3 | H15 | 59.8° | 180.0° |
| C2 | C1 | C3 | H16 | 179.8° | 60.0° |
| C2 | C1 | C3 | H17 | 60.2° | 60.0° |
| C1 | C2 | H18 | H19 | 120.0° | 120.0° |
| C1 | C2 | H18 | H20 | 120.0° | 120.0° |
| C1 | C2 | H19 | H20 | 120.0° | 120.1° |
| C3 | C1 | C4 | H1 | 177.6° | 54.7° |
| C3 | C1 | C4 | H2 | 59.3° | 65.3° |
| C3 | C1 | C5 | H3 | 58.7° | 60.0° |
| C3 | C1 | C5 | H4 | 61.3° | 60.0° |
| C3 | C1 | C5 | H5 | 178.7° | 180.0° |
| C1 | C3 | H15 | H16 | 120.0° | 120.0° |
| C1 | C3 | H15 | H17 | 120.0° | 120.0° |
| C1 | C3 | H16 | H17 | 120.0° | 120.0° |
| C3 | C1 | C2 | H18 | 60.0° | 56.4° |
| C3 | C1 | C2 | H19 | 60.0° | 63.5° |
| C3 | C1 | C2 | H20 | 180.0° | 176.4° |
| C7 | C6 | C51 | H6 | 120.2° | 119.3° |
| C7 | C6 | C51 | H7 | 120.2° | 119.2° |
| C6 | C7 | S | H8 | 119.3° | 118.3° |
| C6 | C7 | S | H9 | 119.3° | 118.2° |
| C7 | C6 | C51 | C8 | 15.4° | 47.1° |
| C6 | C7 | S | C8 | 27.1° | 23.2° |
| C6 | C7 | S | O2 | 145.4° | 90.2° |
| C6 | C7 | S | O3 | 88.7° | 136.6° |
| C7 | C6 | H6 | H7 | 119.4° | 121.3° |
| C6 | C7 | H8 | H9 | 122.0° | 123.4° |
| C7 | C6 | C51 | H21 | 103.5° | 72.6° |
| C51 | C6 | C7 | S | 8.9° | 42.4° |
| C6 | C51 | C8 | H21 | 118.9° | 119.7° |
| C6 | C51 | C8 | S | 32.9° | 27.9° |
| C51 | C6 | H6 | H7 | 119.4° | 121.4° |
| C51 | C6 | C7 | H8 | 110.4° | 160.7° |
| C51 | C6 | C7 | H9 | 128.2° | 75.9° |
| C6 | C51 | C8 | H10 | 152.1° | 146.8° |
| C6 | C51 | C8 | H11 | 86.2° | 91.1° |
| C7 | S | C8 | C51 | 36.4° | 2.1° |
| C7 | S | C8 | O2 | 117.3° | 113.4° |
| C7 | S | C8 | O3 | 116.6° | 113.4° |
| C7 | S | O2 | O3 | 125.0° | 127.4° |
| S | C7 | C6 | H6 | 111.3° | 161.8° |
| S | C7 | C6 | H7 | 129.1° | 76.9° |
| S | C7 | H8 | H9 | 122.1° | 123.4° |
| C7 | S | C8 | H10 | 155.6° | 121.0° |
| C7 | S | C8 | H11 | 82.7° | 116.9° |
| C51 | C8 | S | H10 | 119.2° | 118.9° |
| C51 | C8 | S | H11 | 119.1° | 119.0° |
| C51 | C8 | S | O2 | 153.7° | 115.5° |
| C51 | C8 | S | O3 | 80.2° | 111.3° |
| C8 | C51 | C6 | H6 | 135.6° | 166.4° |
| C8 | C51 | C6 | H7 | 104.8° | 72.1° |
| C51 | C8 | H10 | H11 | 122.5° | 122.2° |
| C8 | S | O2 | O3 | 124.7° | 127.5° |
| C8 | S | C7 | H8 | 92.2° | 141.5° |
| C8 | S | C7 | H9 | 146.4° | 95.0° |
| S | C8 | H10 | H11 | 122.5° | 122.2° |
| S | C8 | C51 | H21 | 86.0° | 91.9° |
| O2 | S | C7 | H8 | 26.1° | 28.1° |
| O2 | S | C7 | H9 | 95.3° | 151.6° |
| O2 | S | C8 | H10 | 87.1° | 125.6° |
| O2 | S | C8 | H11 | 34.5° | 3.5° |
| O3 | S | C7 | H8 | 152.0° | 105.1° |
| O3 | S | C7 | H9 | 30.6° | 18.4° |
| O3 | S | C8 | H10 | 38.9° | 7.6° |
| O3 | S | C8 | H11 | 160.6° | 129.8° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C7 | H8 | 129.4° | 80.0° |
| H6 | C6 | C7 | H9 | 8.0° | 43.5° |
| H6 | C6 | C51 | H21 | 16.7° | 46.7° |
| H7 | C6 | C7 | H8 | 9.8° | 41.4° |
| H7 | C6 | C7 | H9 | 111.6° | 164.9° |
| H7 | C6 | C51 | H21 | 136.3° | 168.2° |
| H10 | C8 | C51 | H21 | 33.2° | 27.0° |
| H11 | C8 | C51 | H21 | 154.8° | 149.2° |
| H12 | C10 | H13 | CL1 | 118.5° | 120.0° |
| H15 | C3 | H16 | H17 | 120.0° | 120.0° |
| H18 | C2 | H19 | H20 | 120.0° | 120.0° |
