TGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 119.1° | 120.0° |
| O2 | C2 | C1 | 119.1° | 120.0° |
| O3 | C3 | C2 | 109.2° | 109.4° |
| O3 | C3 | C4 | 109.5° | 109.5° |
| O3 | C3 | H6 | 110.1° | 109.4° |
| C3 | O3 | H7 | 109.5° | 114.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 110.8° | 109.5° |
| C2 | C3 | H6 | 108.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C4 | O4 | 110.6° | 109.4° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C3 | C4 | H8 | 108.0° | 109.5° |
| O4 | C4 | C5 | 109.8° | 109.5° |
| O4 | C4 | H8 | 109.5° | 109.5° |
| C4 | O4 | H9 | 109.5° | 114.1° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C4 | C5 | O5 | 110.0° | 109.5° |
| C5 | C4 | H8 | 108.1° | 109.5° |
| C4 | C5 | H10 | 108.5° | 109.4° |
| C6 | C5 | O5 | 110.0° | 109.5° |
| C5 | C6 | O6 | 109.8° | 109.5° |
| C5 | C6 | H4 | 109.4° | 109.5° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C6 | C5 | H10 | 108.6° | 109.5° |
| O5 | C5 | H10 | 110.0° | 109.4° |
| C5 | O5 | H11 | 109.5° | 114.0° |
| O6 | C6 | H4 | 109.4° | 109.5° |
| O6 | C6 | H5 | 109.4° | 109.5° |
| C6 | O6 | H12 | 109.5° | 114.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | O3 | 13.7° | 20.1° |
| O2 | C2 | C3 | C1 | 164.1° | 179.9° |
| O2 | C2 | C3 | C4 | 134.4° | 99.9° |
| O2 | C2 | C1 | H1 | 0.0° | 90.0° |
| O2 | C2 | C1 | H2 | 120.0° | 29.9° |
| O2 | C2 | C1 | H3 | 120.0° | 150.0° |
| O2 | C2 | C3 | H6 | 106.4° | 140.0° |
| O3 | C3 | C2 | C4 | 120.7° | 120.0° |
| O3 | C3 | C2 | H6 | 120.1° | 120.0° |
| O3 | C3 | C2 | C1 | 177.8° | 160.0° |
| O3 | C3 | C4 | H6 | 120.2° | 120.0° |
| O3 | C3 | C4 | O4 | 123.7° | 180.0° |
| O3 | C3 | C4 | C5 | 114.3° | 60.0° |
| O3 | C3 | C4 | H8 | 3.9° | 60.0° |
| C2 | C3 | C4 | H6 | 119.3° | 120.0° |
| C2 | C3 | C4 | O4 | 3.2° | 60.0° |
| C2 | C3 | C4 | C5 | 125.2° | 180.0° |
| C3 | C2 | C1 | H1 | 164.1° | 90.1° |
| C3 | C2 | C1 | H2 | 75.8° | 150.0° |
| C3 | C2 | C1 | H3 | 44.1° | 30.0° |
| C2 | C3 | O3 | H7 | 6.1° | 60.1° |
| C2 | C3 | C4 | H8 | 116.6° | 60.0° |
| C1 | C2 | C3 | C4 | 61.5° | 80.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H6 | 57.7° | 40.1° |
| C3 | C4 | O4 | C5 | 122.6° | 120.0° |
| C3 | C4 | O4 | H8 | 118.9° | 120.0° |
| C3 | C4 | C5 | H8 | 118.1° | 120.0° |
| C3 | C4 | C5 | C6 | 89.2° | 175.0° |
| C3 | C4 | C5 | O5 | 149.6° | 54.9° |
| C4 | C3 | O3 | H7 | 127.6° | 59.9° |
| C3 | C4 | O4 | H9 | 180.0° | 60.0° |
| C3 | C4 | C5 | H10 | 29.3° | 65.0° |
| O4 | C4 | C5 | H8 | 119.4° | 120.0° |
| O4 | C4 | C5 | C6 | 148.3° | 55.0° |
| O4 | C4 | C5 | O5 | 27.1° | 65.0° |
| O4 | C4 | C3 | H6 | 116.1° | 60.0° |
| O4 | C4 | C5 | H10 | 93.2° | 175.1° |
| C4 | C5 | C6 | O5 | 121.2° | 120.0° |
| C4 | C5 | C6 | H10 | 118.5° | 120.0° |
| C4 | C5 | O5 | H10 | 119.4° | 119.9° |
| C4 | C5 | C6 | O6 | 72.8° | 175.0° |
| C4 | C5 | C6 | H4 | 47.2° | 65.0° |
| C4 | C5 | C6 | H5 | 167.1° | 54.9° |
| C5 | C4 | C3 | H6 | 5.9° | 60.0° |
| C5 | C4 | O4 | H9 | 57.4° | 59.9° |
| C4 | C5 | O5 | H11 | 180.0° | 60.1° |
| C6 | C5 | O5 | H10 | 119.5° | 120.0° |
| C5 | C6 | O6 | H4 | 120.1° | 120.0° |
| C5 | C6 | O6 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 119.9° | 120.0° |
| C6 | C5 | C4 | H8 | 28.9° | 65.0° |
| C6 | C5 | O5 | H11 | 58.9° | 60.0° |
| C5 | C6 | O6 | H12 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 48.3° | 65.0° |
| O5 | C5 | C6 | H4 | 168.4° | 55.0° |
| O5 | C5 | C6 | H5 | 71.7° | 175.0° |
| O5 | C5 | C4 | H8 | 92.2° | 175.0° |
| O6 | C6 | H4 | H5 | 119.8° | 120.0° |
| O6 | C6 | C5 | H10 | 168.7° | 55.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C5 | H10 | 71.2° | 175.0° |
| H4 | C6 | O6 | H12 | 59.9° | 60.0° |
| H5 | C6 | C5 | H10 | 48.7° | 65.1° |
| H5 | C6 | O6 | H12 | 59.9° | 59.9° |
| H6 | C3 | O3 | H7 | 113.1° | 180.0° |
| H6 | C3 | C4 | H8 | 124.1° | 180.0° |
| H8 | C4 | O4 | H9 | 61.1° | 180.0° |
| H8 | C4 | C5 | H10 | 147.4° | 55.1° |
| H10 | C5 | O5 | H11 | 60.6° | 180.0° |
