DQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.43Å | |
| C1 | C6 | sing | 1.48Å | 1.46Å | |
| C2 | C2M | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.34Å | 1.40Å | |
| C2M | H2M1 | sing | 1.09Å | 1.11Å | |
| C2M | H2M2 | sing | 1.09Å | 1.12Å | |
| C2M | H2M3 | sing | 1.09Å | 1.12Å | |
| C3 | C3M | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.48Å | 1.43Å | |
| C3M | H3M1 | sing | 1.09Å | 1.11Å | |
| C3M | H3M2 | sing | 1.09Å | 1.11Å | |
| C3M | H3M3 | sing | 1.09Å | 1.11Å | |
| C4 | O4 | doub | 1.22Å | 1.26Å | |
| C4 | C5 | sing | 1.48Å | 1.43Å | |
| C5 | C5M | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.34Å | 1.39Å | |
| C5M | H5M1 | sing | 1.09Å | 1.12Å | |
| C5M | H5M2 | sing | 1.09Å | 1.11Å | |
| C5M | H5M3 | sing | 1.09Å | 1.12Å | |
| C6 | C6M | sing | 1.51Å | 1.51Å | |
| C6M | H6M1 | sing | 1.09Å | 1.12Å | |
| C6M | H6M2 | sing | 1.09Å | 1.11Å | |
| C6M | H6M3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 116.2° | 120.0° |
| O1 | C1 | C6 | 119.0° | 120.0° |
| C2 | C1 | C6 | 124.8° | 120.0° |
| C1 | C2 | C2M | 116.2° | 120.0° |
| C1 | C2 | C3 | 116.8° | 120.0° |
| C1 | C6 | C5 | 117.9° | 120.0° |
| C1 | C6 | C6M | 119.2° | 120.0° |
| C2M | C2 | C3 | 126.7° | 120.0° |
| C2 | C2M | H2M1 | 116.1° | 109.5° |
| C2 | C2M | H2M2 | 109.7° | 109.5° |
| C2 | C2M | H2M3 | 109.7° | 109.5° |
| C2 | C3 | C3M | 129.6° | 120.0° |
| C2 | C3 | C4 | 117.9° | 120.0° |
| H2M1 | C2M | H2M2 | 109.9° | 109.5° |
| H2M1 | C2M | H2M3 | 109.8° | 109.5° |
| H2M2 | C2M | H2M3 | 100.4° | 109.4° |
| C3M | C3 | C4 | 112.3° | 120.0° |
| C3 | C3M | H3M1 | 129.5° | 109.5° |
| C3 | C3M | H3M2 | 105.2° | 109.5° |
| C3 | C3M | H3M3 | 105.2° | 109.4° |
| C3 | C4 | O4 | 117.0° | 120.0° |
| C3 | C4 | C5 | 126.0° | 120.0° |
| H3M1 | C3M | H3M2 | 105.2° | 109.4° |
| H3M1 | C3M | H3M3 | 105.2° | 109.5° |
| H3M2 | C3M | H3M3 | 104.0° | 109.5° |
| O4 | C4 | C5 | 116.9° | 120.0° |
| C4 | C5 | C5M | 116.8° | 120.0° |
| C4 | C5 | C6 | 116.4° | 120.0° |
| C5M | C5 | C6 | 126.0° | 120.0° |
| C5 | C5M | H5M1 | 116.8° | 109.5° |
| C5 | C5M | H5M2 | 109.6° | 109.4° |
| C5 | C5M | H5M3 | 109.6° | 109.5° |
| C5 | C6 | C6M | 122.7° | 120.0° |
| H5M1 | C5M | H5M2 | 109.5° | 109.5° |
| H5M1 | C5M | H5M3 | 109.5° | 109.5° |
| H5M2 | C5M | H5M3 | 100.6° | 109.4° |
| C6 | C6M | H6M1 | 119.3° | 109.5° |
| C6 | C6M | H6M2 | 108.7° | 109.5° |
| C6 | C6M | H6M3 | 108.7° | 109.5° |
| H6M1 | C6M | H6M2 | 108.6° | 109.5° |
| H6M1 | C6M | H6M3 | 108.7° | 109.5° |
| H6M2 | C6M | H6M3 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.4° | 179.6° |
| O1 | C1 | C2 | C2M | 6.5° | 0.2° |
| O1 | C1 | C2 | C3 | 179.9° | 180.0° |
| O1 | C1 | C6 | C5 | 175.5° | 180.0° |
| O1 | C1 | C6 | C6M | 8.8° | 0.2° |
| C1 | C2 | C2M | C3 | 172.6° | 179.8° |
| C1 | C2 | C2M | H2M1 | 180.0° | 0.2° |
| C1 | C2 | C2M | H2M2 | 54.7° | 119.8° |
| C1 | C2 | C2M | H2M3 | 54.7° | 120.2° |
| C1 | C2 | C3 | C3M | 169.8° | 179.8° |
| C1 | C2 | C3 | C4 | 4.3° | 0.2° |
| C2 | C1 | C6 | C5 | 3.9° | 0.4° |
| C2 | C1 | C6 | C6M | 171.7° | 179.8° |
| C6 | C1 | C2 | C2M | 174.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.7° | 0.4° |
| C1 | C6 | C5 | C4 | 4.3° | 0.2° |
| C1 | C6 | C5 | C5M | 173.5° | 179.8° |
| C1 | C6 | C5 | C6M | 175.5° | 179.8° |
| C1 | C6 | C6M | H6M1 | 180.0° | 0.2° |
| C1 | C6 | C6M | H6M2 | 54.7° | 120.2° |
| C1 | C6 | C6M | H6M3 | 54.8° | 119.8° |
| C2 | C2M | H2M1 | H2M2 | 125.2° | 120.0° |
| C2 | C2M | H2M1 | H2M3 | 125.2° | 120.0° |
| C2 | C2M | H2M2 | H2M3 | 115.5° | 120.0° |
| C2M | C2 | C3 | C3M | 2.8° | 0.0° |
| C2M | C2 | C3 | C4 | 176.9° | 180.0° |
| C3 | C2 | C2M | H2M1 | 7.4° | 180.0° |
| C3 | C2 | C2M | H2M2 | 132.7° | 60.0° |
| C3 | C2 | C2M | H2M3 | 117.9° | 60.0° |
| C2 | C3 | C3M | C4 | 174.3° | 180.0° |
| C2 | C3 | C3M | H3M1 | 180.0° | 180.0° |
| C2 | C3 | C3M | H3M2 | 54.8° | 60.0° |
| C2 | C3 | C3M | H3M3 | 54.7° | 60.0° |
| C2 | C3 | C4 | O4 | 173.3° | 180.0° |
| C2 | C3 | C4 | C5 | 3.9° | 0.0° |
| H2M1 | C2M | H2M2 | H2M3 | 115.7° | 120.0° |
| C3 | C3M | H3M1 | H3M2 | 125.2° | 120.0° |
| C3 | C3M | H3M1 | H3M3 | 125.2° | 120.0° |
| C3 | C3M | H3M2 | H3M3 | 110.3° | 120.0° |
| C3M | C3 | C4 | O4 | 11.6° | 0.1° |
| C3M | C3 | C4 | C5 | 171.2° | 180.0° |
| C4 | C3 | C3M | H3M1 | 5.7° | 0.0° |
| C4 | C3 | C3M | H3M2 | 130.9° | 120.0° |
| C4 | C3 | C3M | H3M3 | 119.6° | 120.0° |
| C3 | C4 | O4 | C5 | 177.5° | 179.9° |
| C3 | C4 | C5 | C5M | 170.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| H3M1 | C3M | H3M2 | H3M3 | 110.4° | 120.0° |
| O4 | C4 | C5 | C5M | 11.8° | 0.1° |
| O4 | C4 | C5 | C6 | 177.9° | 180.0° |
| C4 | C5 | C5M | C6 | 169.2° | 180.0° |
| C4 | C5 | C5M | H5M1 | 180.0° | 0.1° |
| C4 | C5 | C5M | H5M2 | 54.8° | 120.0° |
| C4 | C5 | C5M | H5M3 | 54.7° | 120.0° |
| C4 | C5 | C6 | C6M | 171.2° | 180.0° |
| C5 | C5M | H5M1 | H5M2 | 125.3° | 119.9° |
| C5 | C5M | H5M1 | H5M3 | 125.3° | 120.1° |
| C5 | C5M | H5M2 | H5M3 | 115.4° | 120.0° |
| C5M | C5 | C6 | C6M | 2.0° | 0.0° |
| C6 | C5 | C5M | H5M1 | 10.9° | 180.0° |
| C6 | C5 | C5M | H5M2 | 136.1° | 60.0° |
| C6 | C5 | C5M | H5M3 | 114.4° | 59.9° |
| C5 | C6 | C6M | H6M1 | 4.5° | 180.0° |
| C5 | C6 | C6M | H6M2 | 120.7° | 60.0° |
| C5 | C6 | C6M | H6M3 | 129.8° | 60.0° |
| H5M1 | C5M | H5M2 | H5M3 | 115.2° | 120.0° |
| C6 | C6M | H6M1 | H6M2 | 125.3° | 120.0° |
| C6 | C6M | H6M1 | H6M3 | 125.3° | 120.0° |
| C6 | C6M | H6M2 | H6M3 | 114.4° | 120.0° |
| H6M1 | C6M | H6M2 | H6M3 | 114.3° | 120.0° |
