JTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.51Å | |
| C1 | C7 | sing | 1.41Å | 1.53Å | |
| O1 | C1 | doub | 1.22Å | 1.28Å | |
| C2 | C3 | doub | 1.38Å | 1.35Å | |
| O2 | C2 | sing | 1.36Å | 1.31Å | |
| C3 | C4 | sing | 1.39Å | 1.46Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | |
| C4 | C42 | sing | 1.51Å | 1.55Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.49Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | |
| O7 | C7 | sing | 1.36Å | 1.37Å | |
| C41 | C42 | sing | 1.53Å | 1.59Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.59Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O7 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 121.7° | 128.1° |
| C2 | C1 | O1 | 115.9° | 116.0° |
| C1 | C2 | C3 | 132.0° | 128.3° |
| C1 | C2 | O2 | 110.1° | 115.8° |
| C7 | C1 | O1 | 122.5° | 115.9° |
| C1 | C7 | C6 | 126.9° | 128.3° |
| C1 | C7 | O7 | 112.6° | 115.9° |
| C3 | C2 | O2 | 117.9° | 115.8° |
| C2 | C3 | C4 | 133.1° | 128.7° |
| C2 | C3 | H3 | 113.4° | 115.7° |
| C2 | O2 | H11 | 109.5° | 114.0° |
| C4 | C3 | H3 | 113.5° | 115.6° |
| C3 | C4 | C5 | 124.8° | 129.0° |
| C3 | C4 | C42 | 113.2° | 115.5° |
| C5 | C4 | C42 | 122.0° | 115.5° |
| C4 | C5 | H5 | 115.7° | 115.5° |
| C4 | C5 | C6 | 128.6° | 129.0° |
| C4 | C42 | C41 | 114.6° | 109.4° |
| C4 | C42 | C43 | 111.1° | 109.5° |
| C4 | C42 | H42 | 104.3° | 109.5° |
| H5 | C5 | C6 | 115.7° | 115.5° |
| C5 | C6 | H6 | 113.6° | 115.7° |
| C5 | C6 | C7 | 132.9° | 128.7° |
| H6 | C6 | C7 | 113.6° | 115.7° |
| C6 | C7 | O7 | 120.5° | 115.9° |
| C7 | O7 | H12 | 109.5° | 114.0° |
| C42 | C41 | H41 | 109.5° | 109.5° |
| C42 | C41 | H41A | 109.5° | 109.5° |
| C42 | C41 | H41B | 109.5° | 109.5° |
| C41 | C42 | C43 | 108.2° | 109.4° |
| C41 | C42 | H42 | 107.4° | 109.5° |
| H41 | C41 | H41A | 109.5° | 109.5° |
| H41 | C41 | H41B | 109.5° | 109.4° |
| H41A | C41 | H41B | 109.5° | 109.5° |
| C43 | C42 | H42 | 111.2° | 109.5° |
| C42 | C43 | H43 | 109.5° | 109.4° |
| C42 | C43 | H43A | 109.4° | 109.5° |
| C42 | C43 | H43B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.4° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | O1 | 179.7° | 179.7° |
| C1 | C2 | C3 | O2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C7 | C6 | 0.1° | 0.0° |
| C2 | C1 | C7 | O7 | 180.0° | 180.0° |
| C1 | C2 | O2 | H11 | 0.1° | 0.0° |
| C7 | C1 | C2 | C3 | 0.2° | 0.1° |
| C7 | C1 | C2 | O2 | 179.9° | 180.0° |
| C1 | C7 | C6 | C5 | 0.1° | 0.1° |
| C1 | C7 | C6 | H6 | 179.9° | 179.9° |
| C1 | C7 | C6 | O7 | 179.9° | 180.0° |
| C1 | C7 | O7 | H12 | 0.1° | 0.0° |
| O1 | C1 | C2 | C3 | 179.5° | 179.7° |
| O1 | C1 | C2 | O2 | 0.2° | 0.3° |
| O1 | C1 | C7 | C6 | 179.8° | 179.7° |
| O1 | C1 | C7 | O7 | 0.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | C42 | 179.9° | 180.0° |
| C3 | C2 | O2 | H11 | 179.7° | 180.0° |
| O2 | C2 | C3 | C4 | 179.7° | 179.9° |
| O2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | C42 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C42 | C41 | 53.0° | 60.0° |
| C3 | C4 | C42 | C43 | 70.0° | 59.9° |
| C3 | C4 | C42 | H42 | 170.1° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C42 | 0.1° | 0.0° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C42 | C41 | 127.4° | 120.0° |
| C5 | C4 | C42 | C43 | 109.7° | 120.0° |
| C5 | C4 | C42 | H42 | 10.2° | 0.0° |
| C42 | C4 | C5 | H5 | 0.5° | 0.0° |
| C42 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | C42 | C41 | C43 | 124.5° | 120.0° |
| C4 | C42 | C41 | H42 | 115.4° | 120.0° |
| C4 | C42 | C41 | H41 | 180.0° | 180.0° |
| C4 | C42 | C41 | H41A | 60.0° | 60.0° |
| C4 | C42 | C41 | H41B | 60.0° | 60.0° |
| C4 | C42 | C43 | H42 | 115.7° | 120.0° |
| C4 | C42 | C43 | H43 | 180.0° | 60.0° |
| C4 | C42 | C43 | H43A | 60.0° | 180.0° |
| C4 | C42 | C43 | H43B | 60.0° | 60.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H5 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C6 | H6 | C7 | 180.0° | 180.0° |
| C5 | C6 | C7 | O7 | 179.8° | 179.9° |
| H6 | C6 | C7 | O7 | 0.2° | 0.1° |
| C6 | C7 | O7 | H12 | 180.0° | 180.0° |
| C42 | C41 | H41 | H41A | 120.0° | 120.0° |
| C42 | C41 | H41 | H41B | 120.0° | 120.0° |
| C42 | C41 | H41A | H41B | 120.0° | 120.0° |
| C41 | C42 | C43 | H42 | 117.7° | 120.0° |
| C41 | C42 | C43 | H43 | 53.4° | 180.0° |
| C41 | C42 | C43 | H43A | 66.6° | 60.0° |
| C41 | C42 | C43 | H43B | 173.4° | 60.0° |
| H41 | C41 | H41A | H41B | 120.0° | 119.9° |
| H41 | C41 | C42 | C43 | 55.5° | 60.0° |
| H41 | C41 | C42 | H42 | 64.6° | 60.0° |
| H41A | C41 | C42 | C43 | 175.5° | 180.0° |
| H41A | C41 | C42 | H42 | 55.4° | 60.0° |
| H41B | C41 | C42 | C43 | 64.5° | 60.0° |
| H41B | C41 | C42 | H42 | 175.4° | 180.0° |
| C42 | C43 | H43 | H43A | 120.0° | 120.0° |
| C42 | C43 | H43 | H43B | 120.0° | 120.0° |
| C42 | C43 | H43A | H43B | 120.0° | 120.0° |
| H42 | C42 | C43 | H43 | 64.4° | 60.0° |
| H42 | C42 | C43 | H43A | 175.7° | 60.0° |
| H42 | C42 | C43 | H43B | 55.7° | 180.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
