DQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM1 | S | sing | 1.81Å | 1.67Å | |
| CM2 | S | sing | 1.81Å | 1.68Å | |
| S | C3 | sing | 1.81Å | 1.73Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| CM1 | HM1 | sing | 1.09Å | 1.10Å | |
| CM1 | HM1A | sing | 1.09Å | 1.10Å | |
| CM1 | HM1B | sing | 1.09Å | 1.10Å | |
| CM2 | HM2 | sing | 1.09Å | 1.10Å | |
| CM2 | HM2A | sing | 1.09Å | 1.10Å | |
| CM2 | HM2B | sing | 1.09Å | 1.10Å | |
| S | HS | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CM1 | S | CM2 | 103.8° | 120.0° |
| CM1 | S | C3 | 105.8° | 90.0° |
| S | CM1 | HM1 | 109.5° | 109.5° |
| S | CM1 | HM1A | 109.5° | 109.5° |
| S | CM1 | HM1B | 109.5° | 109.4° |
| CM1 | S | HS | 116.7° | 90.0° |
| CM2 | S | C3 | 113.4° | 90.0° |
| S | CM2 | HM2 | 109.5° | 109.4° |
| S | CM2 | HM2A | 109.5° | 109.4° |
| S | CM2 | HM2B | 109.5° | 109.5° |
| CM2 | S | HS | 109.5° | 90.0° |
| S | C3 | C2 | 116.4° | 109.4° |
| S | C3 | H3 | 107.2° | 109.5° |
| S | C3 | H3A | 107.2° | 109.5° |
| C3 | S | HS | 107.7° | 180.0° |
| C2 | C1 | O1 | 118.2° | 120.0° |
| C2 | C1 | O2 | 123.1° | 120.0° |
| C1 | C2 | C3 | 114.3° | 109.4° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C1 | C2 | H2A | 107.9° | 109.5° |
| O1 | C1 | O2 | 118.7° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C3 | C2 | H2A | 107.9° | 109.5° |
| C2 | C3 | H3 | 107.2° | 109.5° |
| C2 | C3 | H3A | 107.3° | 109.5° |
| H2 | C2 | H2A | 111.0° | 109.5° |
| H3 | C3 | H3A | 111.6° | 109.5° |
| HM1 | CM1 | HM1A | 109.4° | 109.5° |
| HM1 | CM1 | HM1B | 109.5° | 109.5° |
| HM1A | CM1 | HM1B | 109.5° | 109.5° |
| HM2 | CM2 | HM2A | 109.4° | 109.5° |
| HM2 | CM2 | HM2B | 109.5° | 109.5° |
| HM2A | CM2 | HM2B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CM1 | S | CM2 | C3 | 114.3° | 90.0° |
| CM1 | S | CM2 | HS | 125.3° | 90.0° |
| CM1 | S | C3 | HS | 125.5° | 150.0° |
| CM1 | S | C3 | C2 | 76.2° | 73.0° |
| CM1 | S | C3 | H3 | 163.8° | 166.9° |
| CM1 | S | C3 | H3A | 43.8° | 47.0° |
| S | CM1 | HM1 | HM1A | 120.0° | 120.0° |
| S | CM1 | HM1 | HM1B | 120.0° | 120.0° |
| S | CM1 | HM1A | HM1B | 120.0° | 120.0° |
| CM1 | S | CM2 | HM2 | 180.0° | 150.0° |
| CM1 | S | CM2 | HM2A | 60.0° | 90.0° |
| CM1 | S | CM2 | HM2B | 60.0° | 30.0° |
| CM2 | S | C3 | HS | 121.4° | 30.0° |
| CM2 | S | C3 | C2 | 170.6° | 167.0° |
| CM2 | S | C3 | H3 | 50.6° | 47.0° |
| CM2 | S | C3 | H3A | 69.4° | 73.0° |
| CM2 | S | CM1 | HM1 | 180.0° | 53.9° |
| CM2 | S | CM1 | HM1A | 60.0° | 66.1° |
| CM2 | S | CM1 | HM1B | 60.0° | 173.9° |
| S | CM2 | HM2 | HM2A | 120.0° | 119.9° |
| S | CM2 | HM2 | HM2B | 120.0° | 120.0° |
| S | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| S | C3 | C2 | C1 | 172.4° | 177.0° |
| S | C3 | C2 | H3 | 120.0° | 120.0° |
| S | C3 | C2 | H3A | 120.0° | 120.0° |
| S | C3 | C2 | H2 | 52.4° | 57.1° |
| S | C3 | C2 | H2A | 67.6° | 63.0° |
| S | C3 | H3 | H3A | 117.1° | 120.0° |
| C3 | S | CM1 | HM1 | 60.4° | 36.1° |
| C3 | S | CM1 | HM1A | 59.6° | 156.1° |
| C3 | S | CM1 | HM1B | 179.6° | 83.9° |
| C3 | S | CM2 | HM2 | 65.7° | 60.0° |
| C3 | S | CM2 | HM2A | 174.3° | 180.0° |
| C3 | S | CM2 | HM2B | 54.4° | 60.0° |
| C2 | C1 | O1 | O2 | 177.8° | 179.7° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.0° | 120.0° |
| C2 | C1 | O2 | HO2 | 177.6° | 179.7° |
| C1 | C2 | C3 | H3 | 52.4° | 57.0° |
| C1 | C2 | C3 | H3A | 67.6° | 63.0° |
| O1 | C1 | C2 | C3 | 170.3° | 0.0° |
| O1 | C1 | C2 | H2 | 50.3° | 120.0° |
| O1 | C1 | C2 | H2A | 69.7° | 120.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 12.0° | 179.7° |
| O2 | C1 | C2 | H2 | 132.0° | 59.7° |
| O2 | C1 | C2 | H2A | 108.0° | 60.3° |
| C3 | C2 | H2 | H2A | 118.0° | 120.0° |
| C2 | C3 | H3 | H3A | 117.2° | 120.0° |
| C2 | C3 | S | HS | 49.2° | 137.0° |
| H2 | C2 | C3 | H3 | 67.6° | 62.9° |
| H2 | C2 | C3 | H3A | 172.4° | 177.0° |
| H2A | C2 | C3 | H3 | 172.4° | 177.0° |
| H2A | C2 | C3 | H3A | 52.4° | 57.0° |
| H3 | C3 | S | HS | 70.7° | 17.0° |
| H3A | C3 | S | HS | 169.3° | 103.0° |
| HM1 | CM1 | HM1A | HM1B | 120.0° | 120.0° |
| HM1 | CM1 | S | HS | 59.4° | 143.9° |
| HM1A | CM1 | S | HS | 179.4° | 23.9° |
| HM1B | CM1 | S | HS | 60.6° | 96.1° |
| HM2 | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| HM2 | CM2 | S | HS | 54.7° | 120.0° |
| HM2A | CM2 | S | HS | 65.3° | 0.0° |
| HM2B | CM2 | S | HS | 174.7° | 120.0° |
