QS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | S13 | doub | 1.42Å | 1.50Å | |
| O16 | S13 | doub | 1.42Å | 1.47Å | |
| N11 | C4 | sing | 1.47Å | 1.51Å | |
| N11 | O12 | sing | 1.46Å | 1.38Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| S13 | O12 | sing | 1.52Å | 1.55Å | |
| S13 | O14 | sing | 1.52Å | 1.50Å | |
| C3 | N2 | sing | 1.47Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| N2 | C7 | sing | 1.35Å | 1.32Å | |
| N2 | C1 | sing | 1.47Å | 1.45Å | |
| C7 | O8 | doub | 1.21Å | 1.21Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | F10 | sing | 1.40Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N11 | H6 | sing | 1.01Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | S13 | O16 | 106.4° | 123.2° |
| O15 | S13 | O12 | 107.9° | 106.4° |
| O15 | S13 | O14 | 104.1° | 106.4° |
| O16 | S13 | O12 | 104.7° | 106.4° |
| O16 | S13 | O14 | 115.2° | 106.3° |
| C4 | N11 | O12 | 118.8° | 111.0° |
| N11 | C4 | C3 | 115.2° | 109.5° |
| N11 | C4 | C5 | 112.1° | 109.5° |
| N11 | C4 | H1 | 107.4° | 109.5° |
| C4 | N11 | H6 | 107.1° | 111.0° |
| N11 | O12 | S13 | 118.4° | 114.0° |
| O12 | N11 | H6 | 107.1° | 111.0° |
| C3 | C4 | C5 | 107.8° | 109.3° |
| C4 | C3 | N2 | 109.6° | 108.8° |
| C3 | C4 | H1 | 107.0° | 109.5° |
| C4 | C3 | H8 | 109.4° | 109.6° |
| C4 | C3 | H9 | 109.4° | 109.6° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C5 | C4 | H1 | 106.9° | 109.5° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| O12 | S13 | O14 | 117.9° | 107.2° |
| S13 | O14 | H11 | 109.5° | 114.0° |
| C3 | N2 | C7 | 122.0° | 120.6° |
| C3 | N2 | C1 | 115.4° | 118.7° |
| N2 | C3 | H8 | 109.4° | 109.6° |
| N2 | C3 | H9 | 109.4° | 109.6° |
| C5 | C6 | C1 | 110.3° | 109.3° |
| C6 | C5 | H2 | 109.4° | 109.4° |
| C6 | C5 | H3 | 109.4° | 109.5° |
| C5 | C6 | H4 | 109.3° | 109.5° |
| C5 | C6 | H5 | 109.2° | 109.5° |
| C7 | N2 | C1 | 122.4° | 120.6° |
| N2 | C7 | O8 | 128.6° | 120.0° |
| N2 | C7 | H10 | 115.7° | 120.0° |
| N2 | C1 | C6 | 103.1° | 108.8° |
| N2 | C1 | F10 | 113.0° | 109.5° |
| N2 | C1 | H7 | 109.8° | 109.7° |
| O8 | C7 | H10 | 115.7° | 120.0° |
| C6 | C1 | F10 | 111.2° | 109.6° |
| C1 | C6 | H4 | 109.3° | 109.5° |
| C1 | C6 | H5 | 109.3° | 109.5° |
| C6 | C1 | H7 | 108.7° | 109.6° |
| F10 | C1 | H7 | 110.7° | 109.6° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | S13 | O16 | O12 | 114.1° | 123.0° |
| O15 | S13 | O16 | O14 | 114.8° | 122.9° |
| O15 | S13 | O12 | N11 | 18.7° | 38.5° |
| O15 | S13 | O12 | O14 | 117.5° | 113.6° |
| O15 | S13 | O14 | H11 | 0.0° | 66.4° |
| O16 | S13 | O12 | N11 | 131.8° | 171.5° |
| O16 | S13 | O12 | O14 | 129.4° | 113.5° |
| O16 | S13 | O14 | H11 | 116.1° | 66.5° |
| C4 | N11 | O12 | H6 | 121.3° | 123.9° |
| N11 | C4 | C3 | C5 | 126.0° | 120.0° |
| N11 | C4 | C3 | H1 | 119.3° | 120.1° |
| N11 | C4 | C5 | H1 | 117.5° | 120.1° |
| C4 | N11 | O12 | S13 | 166.5° | 180.0° |
| N11 | C4 | C3 | N2 | 73.5° | 174.6° |
| N11 | C4 | C5 | C6 | 72.2° | 178.7° |
| N11 | C4 | C5 | H2 | 47.8° | 61.3° |
| N11 | C4 | C5 | H3 | 167.8° | 58.6° |
| N11 | C4 | C3 | H8 | 166.5° | 65.6° |
| N11 | C4 | C3 | H9 | 46.5° | 54.8° |
| O12 | N11 | C4 | C3 | 15.1° | 90.0° |
| O12 | N11 | C4 | C5 | 108.7° | 150.1° |
| N11 | O12 | S13 | O14 | 98.8° | 75.0° |
| O12 | N11 | C4 | H1 | 134.1° | 30.1° |
| C3 | C4 | C5 | H1 | 114.7° | 119.9° |
| C4 | C3 | N2 | H8 | 120.0° | 119.7° |
| C4 | C3 | N2 | H9 | 120.0° | 119.8° |
| C3 | C4 | C5 | C6 | 55.6° | 61.3° |
| C4 | C3 | N2 | C7 | 113.5° | 126.4° |
| C4 | C3 | N2 | C1 | 61.6° | 53.6° |
| C3 | C4 | C5 | H2 | 175.7° | 58.7° |
| C3 | C4 | C5 | H3 | 64.4° | 178.6° |
| C3 | C4 | N11 | H6 | 106.2° | 146.1° |
| C4 | C3 | H8 | H9 | 120.0° | 120.3° |
| C5 | C4 | C3 | N2 | 52.6° | 54.6° |
| C4 | C5 | C6 | H2 | 120.0° | 120.0° |
| C4 | C5 | C6 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | C1 | 63.6° | 61.3° |
| C4 | C5 | H2 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | H4 | 56.5° | 178.7° |
| C4 | C5 | C6 | H5 | 176.3° | 58.6° |
| C5 | C4 | N11 | H6 | 130.0° | 26.2° |
| C5 | C4 | C3 | H8 | 67.5° | 174.4° |
| C5 | C4 | C3 | H9 | 172.6° | 65.2° |
| S13 | O12 | N11 | H6 | 72.2° | 56.1° |
| O12 | S13 | O14 | H11 | 119.5° | 180.0° |
| C3 | N2 | C7 | C1 | 174.7° | 179.9° |
| C3 | N2 | C7 | O8 | 149.7° | 180.0° |
| C3 | N2 | C1 | C6 | 64.3° | 53.7° |
| C3 | N2 | C1 | F10 | 56.0° | 173.4° |
| N2 | C3 | C4 | H1 | 167.3° | 65.3° |
| C3 | N2 | C1 | H7 | 180.0° | 66.2° |
| N2 | C3 | H8 | H9 | 119.9° | 120.4° |
| C3 | N2 | C7 | H10 | 30.3° | 0.0° |
| C5 | C6 | C1 | N2 | 63.9° | 54.6° |
| C5 | C6 | C1 | H4 | 120.1° | 119.9° |
| C5 | C6 | C1 | H5 | 120.1° | 119.9° |
| C5 | C6 | C1 | F10 | 57.6° | 174.4° |
| C6 | C5 | C4 | H1 | 170.3° | 58.6° |
| C6 | C5 | H2 | H3 | 119.9° | 120.0° |
| C5 | C6 | H4 | H5 | 119.6° | 120.1° |
| C5 | C6 | C1 | H7 | 179.7° | 65.3° |
| N2 | C7 | O8 | H10 | 180.0° | 180.0° |
| C7 | N2 | C1 | C6 | 110.8° | 126.4° |
| C7 | N2 | C1 | F10 | 129.0° | 6.6° |
| C7 | N2 | C1 | H7 | 4.9° | 113.7° |
| C7 | N2 | C3 | H8 | 126.5° | 6.7° |
| C7 | N2 | C3 | H9 | 6.5° | 113.8° |
| C1 | N2 | C7 | O8 | 25.0° | 0.0° |
| N2 | C1 | C6 | F10 | 121.5° | 119.7° |
| N2 | C1 | C6 | H7 | 116.5° | 119.9° |
| N2 | C1 | F10 | H7 | 123.6° | 120.4° |
| N2 | C1 | C6 | H4 | 56.2° | 174.6° |
| N2 | C1 | C6 | H5 | 176.0° | 65.3° |
| C1 | N2 | C3 | H8 | 58.4° | 173.4° |
| C1 | N2 | C3 | H9 | 178.4° | 66.1° |
| C1 | N2 | C7 | H10 | 155.0° | 180.0° |
| C6 | C1 | F10 | H7 | 120.9° | 120.3° |
| C1 | C6 | C5 | H2 | 176.4° | 58.7° |
| C1 | C6 | C5 | H3 | 56.5° | 178.6° |
| C1 | C6 | H4 | H5 | 119.7° | 120.1° |
| F10 | C1 | C6 | H4 | 177.7° | 65.7° |
| F10 | C1 | C6 | H5 | 62.5° | 54.5° |
| H1 | C4 | C5 | H2 | 69.6° | 178.6° |
| H1 | C4 | C5 | H3 | 50.3° | 61.4° |
| H1 | C4 | N11 | H6 | 12.8° | 93.8° |
| H1 | C4 | C3 | H8 | 47.2° | 54.5° |
| H1 | C4 | C3 | H9 | 72.7° | 174.9° |
| H2 | C5 | C6 | H4 | 63.5° | 61.3° |
| H2 | C5 | C6 | H5 | 56.2° | 178.6° |
| H3 | C5 | C6 | H4 | 176.6° | 58.7° |
| H3 | C5 | C6 | H5 | 63.7° | 61.4° |
| H4 | C6 | C1 | H7 | 60.2° | 54.7° |
| H5 | C6 | C1 | H7 | 59.5° | 174.8° |
