XDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| O5 | C5 | sing | 1.43Å | 1.47Å | |
| O5 | C1 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | O4 | sing | 1.43Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| OAU | CAS | doub | 1.21Å | 1.28Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| CAS | CAR | sing | 1.51Å | 1.54Å | |
| CAS | OAV | sing | 1.34Å | 1.30Å | |
| O1 | CAR | sing | 1.43Å | 1.42Å | |
| CAR | CAQ | sing | 1.53Å | 1.52Å | |
| CAQ | OAM | sing | 1.43Å | 1.42Å | |
| OAM | PAL | sing | 1.61Å | 1.57Å | |
| OAP | PAL | doub | 1.48Å | 1.49Å | |
| PAL | OAO | sing | 1.61Å | 1.46Å | |
| PAL | OAN | sing | 1.61Å | 1.47Å | |
| OAN | H1A | sing | 0.97Å | 0.95Å | |
| OAO | H2A | sing | 0.97Å | 0.95Å | |
| CAQ | H3A | sing | 1.09Å | 1.10Å | |
| CAQ | H4A | sing | 1.09Å | 1.10Å | |
| CAR | H5A | sing | 1.09Å | 1.10Å | |
| OAV | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 114.0° | 109.5° |
| O6 | C6 | H61 | 108.3° | 109.5° |
| O6 | C6 | H62 | 108.3° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 112.1° | 109.5° |
| C6 | C5 | C4 | 115.6° | 109.5° |
| C6 | C5 | H5 | 107.0° | 109.5° |
| C5 | C6 | H61 | 108.3° | 109.4° |
| C5 | C6 | H62 | 108.4° | 109.5° |
| C5 | O5 | C1 | 121.8° | 114.1° |
| O5 | C5 | C4 | 107.3° | 109.4° |
| O5 | C5 | H5 | 107.4° | 109.5° |
| O5 | C1 | C2 | 109.3° | 109.4° |
| O5 | C1 | O1 | 115.9° | 109.4° |
| O5 | C1 | H1 | 107.3° | 109.4° |
| C5 | C4 | O4 | 108.3° | 109.5° |
| C5 | C4 | C3 | 110.3° | 109.2° |
| C4 | C5 | H5 | 107.1° | 109.4° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| O4 | C4 | C3 | 112.4° | 109.5° |
| O4 | C4 | H4 | 108.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 108.7° | 109.0° |
| C4 | C3 | O3 | 113.9° | 109.6° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C4 | C3 | H3 | 106.3° | 109.6° |
| C2 | C1 | O1 | 110.1° | 109.5° |
| C1 | C2 | C3 | 104.3° | 109.2° |
| C1 | C2 | O2 | 114.1° | 109.6° |
| C2 | C1 | H1 | 106.6° | 109.5° |
| C1 | C2 | H2 | 107.1° | 109.5° |
| C1 | O1 | CAR | 121.2° | 114.0° |
| O1 | C1 | H1 | 107.2° | 109.5° |
| C3 | C2 | O2 | 115.9° | 109.5° |
| C2 | C3 | O3 | 113.9° | 109.6° |
| C2 | C3 | H3 | 105.9° | 109.6° |
| C3 | C2 | H2 | 106.7° | 109.5° |
| O2 | C2 | H2 | 108.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| OAU | CAS | CAR | 121.4° | 120.0° |
| OAU | CAS | OAV | 122.6° | 120.0° |
| O3 | C3 | H3 | 107.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| CAR | CAS | OAV | 116.0° | 120.0° |
| CAS | CAR | O1 | 112.5° | 109.4° |
| CAS | CAR | CAQ | 107.6° | 109.5° |
| CAS | CAR | H5A | 106.5° | 109.5° |
| CAS | OAV | H6 | 109.5° | 117.0° |
| O1 | CAR | CAQ | 114.9° | 109.5° |
| O1 | CAR | H5A | 108.1° | 109.4° |
| CAR | CAQ | OAM | 116.3° | 109.5° |
| CAR | CAQ | H3A | 107.8° | 109.5° |
| CAR | CAQ | H4A | 107.8° | 109.5° |
| CAQ | CAR | H5A | 106.8° | 109.5° |
| CAQ | OAM | PAL | 121.6° | 123.0° |
| OAM | CAQ | H3A | 107.7° | 109.4° |
| OAM | CAQ | H4A | 107.7° | 109.5° |
| OAM | PAL | OAP | 122.6° | 109.5° |
| OAM | PAL | OAO | 111.9° | 109.5° |
| OAM | PAL | OAN | 114.5° | 109.5° |
| OAP | PAL | OAO | 101.3° | 109.4° |
| OAP | PAL | OAN | 96.7° | 109.5° |
| OAO | PAL | OAN | 107.9° | 109.5° |
| PAL | OAO | H2A | 109.5° | 114.0° |
| PAL | OAN | H1A | 109.5° | 114.0° |
| H3A | CAQ | H4A | 109.4° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 120.7° | 120.0° |
| O6 | C6 | C5 | H62 | 120.7° | 120.1° |
| O6 | C6 | C5 | O5 | 15.9° | 65.0° |
| O6 | C6 | C5 | C4 | 107.5° | 175.0° |
| O6 | C6 | C5 | H5 | 133.4° | 55.0° |
| O6 | C6 | H61 | H62 | 117.9° | 120.0° |
| C6 | C5 | O5 | C4 | 127.9° | 120.0° |
| C6 | C5 | O5 | H5 | 117.3° | 120.1° |
| C6 | C5 | O5 | C1 | 176.3° | 178.9° |
| C6 | C5 | C4 | H5 | 119.1° | 120.1° |
| C6 | C5 | C4 | O4 | 59.1° | 62.5° |
| C6 | C5 | C4 | C3 | 177.5° | 177.6° |
| C5 | C6 | H61 | H62 | 118.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 59.0° | 57.6° |
| O5 | C5 | C4 | H5 | 115.1° | 119.9° |
| O5 | C5 | C4 | O4 | 175.1° | 177.5° |
| O5 | C5 | C4 | C3 | 51.7° | 57.6° |
| C5 | O5 | C1 | C2 | 53.3° | 61.1° |
| C5 | O5 | C1 | O1 | 71.8° | 58.9° |
| C5 | O5 | C1 | H1 | 168.5° | 178.9° |
| O5 | C5 | C6 | H61 | 136.5° | 175.0° |
| O5 | C5 | C6 | H62 | 104.8° | 55.1° |
| O5 | C5 | C4 | H4 | 66.8° | 62.4° |
| C1 | O5 | C5 | C4 | 48.4° | 61.1° |
| O5 | C1 | C2 | O1 | 128.3° | 120.0° |
| O5 | C1 | C2 | H1 | 115.7° | 120.0° |
| O5 | C1 | O1 | H1 | 119.8° | 120.0° |
| O5 | C1 | C2 | C3 | 57.0° | 57.6° |
| O5 | C1 | C2 | O2 | 175.5° | 177.5° |
| O5 | C1 | O1 | CAR | 86.0° | 70.0° |
| C1 | O5 | C5 | H5 | 66.4° | 58.8° |
| O5 | C1 | C2 | H2 | 55.8° | 62.3° |
| C5 | C4 | O4 | C3 | 122.1° | 119.7° |
| C5 | C4 | O4 | H4 | 118.0° | 120.2° |
| C5 | C4 | C3 | H4 | 118.7° | 120.0° |
| C5 | C4 | C3 | C2 | 65.9° | 56.9° |
| C5 | C4 | C3 | O3 | 165.9° | 176.9° |
| C4 | C5 | C6 | H61 | 13.2° | 55.1° |
| C4 | C5 | C6 | H62 | 131.9° | 64.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 47.7° | 63.0° |
| O4 | C4 | C3 | H4 | 120.4° | 120.1° |
| O4 | C4 | C3 | C2 | 173.2° | 176.9° |
| O4 | C4 | C3 | O3 | 45.0° | 63.2° |
| O4 | C4 | C5 | H5 | 60.0° | 57.5° |
| O4 | C4 | C3 | H3 | 73.2° | 57.0° |
| C4 | C3 | C2 | C1 | 66.3° | 56.9° |
| C4 | C3 | C2 | O3 | 128.1° | 119.9° |
| C4 | C3 | C2 | H3 | 113.8° | 119.9° |
| C4 | C3 | C2 | O2 | 167.4° | 176.9° |
| C4 | C3 | O3 | H3 | 117.5° | 120.2° |
| C3 | C4 | C5 | H5 | 63.4° | 62.4° |
| C3 | C4 | O4 | HO4 | 57.9° | 60.3° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 46.8° | 62.9° |
| C2 | C1 | O1 | H1 | 115.5° | 120.1° |
| C1 | C2 | C3 | O2 | 126.3° | 119.9° |
| C1 | C2 | C3 | H2 | 113.2° | 119.9° |
| C1 | C2 | O2 | H2 | 119.1° | 120.2° |
| C1 | C2 | C3 | O3 | 165.5° | 176.8° |
| C2 | C1 | O1 | CAR | 149.3° | 170.0° |
| C1 | C2 | C3 | H3 | 47.5° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| O1 | C1 | C2 | C3 | 71.3° | 62.4° |
| O1 | C1 | C2 | O2 | 56.1° | 57.5° |
| C1 | O1 | CAR | CAS | 52.0° | 89.9° |
| C1 | O1 | CAR | CAQ | 175.6° | 150.0° |
| C1 | O1 | CAR | H5A | 65.3° | 30.0° |
| O1 | C1 | C2 | H2 | 175.8° | 177.8° |
| C3 | C2 | O2 | H2 | 119.7° | 120.1° |
| C2 | C3 | O3 | H3 | 117.1° | 120.2° |
| C3 | C2 | C1 | H1 | 172.7° | 177.5° |
| C2 | C3 | C4 | H4 | 52.8° | 63.0° |
| C2 | C3 | O3 | HO3 | 54.5° | 60.4° |
| C3 | C2 | O2 | HO2 | 58.9° | 179.7° |
| O2 | C2 | C3 | O3 | 39.3° | 63.2° |
| O2 | C2 | C1 | H1 | 59.9° | 62.5° |
| O2 | C2 | C3 | H3 | 78.8° | 57.0° |
| OAU | CAS | CAR | OAV | 178.7° | 179.9° |
| OAU | CAS | CAR | O1 | 18.6° | 5.0° |
| OAU | CAS | CAR | CAQ | 146.2° | 115.0° |
| OAU | CAS | CAR | H5A | 99.6° | 124.9° |
| OAU | CAS | OAV | H6 | 0.0° | 0.1° |
| O3 | C3 | C4 | H4 | 75.4° | 56.9° |
| O3 | C3 | C2 | H2 | 81.3° | 57.0° |
| CAS | CAR | O1 | CAQ | 123.6° | 120.1° |
| CAS | CAR | O1 | H5A | 117.3° | 119.9° |
| CAS | CAR | CAQ | H5A | 114.0° | 120.0° |
| CAS | CAR | CAQ | OAM | 38.0° | 55.0° |
| CAS | CAR | CAQ | H3A | 159.0° | 65.0° |
| CAS | CAR | CAQ | H4A | 83.0° | 175.0° |
| CAR | CAS | OAV | H6 | 178.7° | 180.0° |
| OAV | CAS | CAR | O1 | 160.0° | 175.0° |
| OAV | CAS | CAR | CAQ | 32.4° | 64.9° |
| OAV | CAS | CAR | H5A | 81.7° | 55.1° |
| O1 | CAR | CAQ | H5A | 119.8° | 120.0° |
| O1 | CAR | CAQ | OAM | 88.2° | 65.0° |
| O1 | CAR | CAQ | H3A | 32.8° | 175.0° |
| O1 | CAR | CAQ | H4A | 150.9° | 55.0° |
| CAR | O1 | C1 | H1 | 33.8° | 49.9° |
| CAR | CAQ | OAM | H3A | 121.0° | 120.0° |
| CAR | CAQ | OAM | H4A | 121.0° | 120.0° |
| CAR | CAQ | OAM | PAL | 146.8° | 180.0° |
| CAR | CAQ | H3A | H4A | 116.9° | 120.0° |
| CAQ | OAM | PAL | OAP | 82.7° | 55.0° |
| CAQ | OAM | PAL | OAO | 37.8° | 175.0° |
| CAQ | OAM | PAL | OAN | 160.9° | 65.0° |
| OAM | CAQ | H3A | H4A | 116.9° | 120.0° |
| OAM | CAQ | CAR | H5A | 152.0° | 175.0° |
| OAM | PAL | OAP | OAO | 125.4° | 120.0° |
| OAM | PAL | OAP | OAN | 124.8° | 120.0° |
| OAM | PAL | OAO | OAN | 126.8° | 120.0° |
| OAM | PAL | OAN | H1A | 130.5° | 60.0° |
| OAM | PAL | OAO | H2A | 132.3° | 180.0° |
| PAL | OAM | CAQ | H3A | 92.1° | 60.0° |
| PAL | OAM | CAQ | H4A | 25.8° | 60.0° |
| OAP | PAL | OAO | OAN | 101.0° | 120.0° |
| OAP | PAL | OAN | H1A | 0.0° | 180.0° |
| OAP | PAL | OAO | H2A | 0.0° | 60.0° |
| OAO | PAL | OAN | H1A | 104.2° | 60.0° |
| OAN | PAL | OAO | H2A | 101.0° | 60.0° |
| H3A | CAQ | CAR | H5A | 87.0° | 55.1° |
| H4A | CAQ | CAR | H5A | 31.1° | 65.0° |
| H1 | C1 | C2 | H2 | 59.9° | 57.7° |
| H5 | C5 | C6 | H61 | 106.0° | 65.0° |
| H5 | C5 | C6 | H62 | 12.7° | 175.1° |
| H5 | C5 | C4 | H4 | 178.2° | 177.7° |
| H61 | C6 | O6 | HO6 | 59.3° | 60.1° |
| H62 | C6 | O6 | HO6 | 59.3° | 59.9° |
| H4 | C4 | O4 | HO4 | 62.1° | 59.8° |
| H4 | C4 | C3 | H3 | 166.4° | 177.1° |
| H3 | C3 | O3 | HO3 | 62.5° | 59.8° |
| H3 | C3 | C2 | H2 | 160.7° | 177.2° |
| H2 | C2 | O2 | HO2 | 60.9° | 60.2° |
