KTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.50Å | 1.53Å | |
| C8 | O1 | sing | 1.36Å | 1.27Å | |
| C8 | O2 | doub | 1.22Å | 1.26Å | |
| O1 | HA | sing | 0.98Å | 0.95Å | |
| C7 | C1 | sing | 1.53Å | 1.52Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C1 | C6 | sing | 1.54Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.10Å | 1.11Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H2C1 | sing | 1.10Å | 1.12Å | |
| C2 | H2C2 | sing | 1.10Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | O3 | doub | 1.23Å | 1.22Å | |
| C4 | C5 | sing | 1.52Å | 1.54Å | |
| C4 | H4C1 | sing | 1.09Å | 1.11Å | |
| C4 | H4C2 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5C1 | sing | 1.10Å | 1.12Å | |
| C5 | H5C2 | sing | 1.10Å | 1.11Å | |
| C6 | H6C1 | sing | 1.10Å | 1.11Å | |
| C6 | H6C2 | sing | 1.10Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | O1 | 118.8° | 109.7° |
| C7 | C8 | O2 | 114.7° | 126.5° |
| C8 | C7 | C1 | 109.0° | 111.7° |
| C8 | C7 | H7C1 | 112.4° | 108.9° |
| C8 | C7 | H7C2 | 112.4° | 108.8° |
| O1 | C8 | O2 | 126.5° | 123.8° |
| C8 | O1 | HA | 109.5° | 111.9° |
| C1 | C7 | H7C1 | 112.4° | 108.9° |
| C1 | C7 | H7C2 | 112.4° | 108.9° |
| C7 | C1 | C6 | 111.4° | 110.7° |
| C7 | C1 | C2 | 108.3° | 110.5° |
| C7 | C1 | H1 | 108.9° | 107.7° |
| H7C1 | C7 | H7C2 | 98.1° | 109.6° |
| C6 | C1 | C2 | 110.5° | 111.0° |
| C6 | C1 | H1 | 108.9° | 108.2° |
| C1 | C6 | C5 | 112.3° | 111.0° |
| C1 | C6 | H6C1 | 111.2° | 110.1° |
| C1 | C6 | H6C2 | 111.2° | 109.8° |
| C2 | C1 | H1 | 108.9° | 108.5° |
| C1 | C2 | C3 | 109.0° | 110.6° |
| C1 | C2 | H2C1 | 112.4° | 110.0° |
| C1 | C2 | H2C2 | 112.4° | 111.2° |
| C3 | C2 | H2C1 | 112.4° | 108.9° |
| C3 | C2 | H2C2 | 112.4° | 108.0° |
| C2 | C3 | C4 | 120.3° | 116.5° |
| C2 | C3 | O3 | 119.8° | 121.6° |
| H2C1 | C2 | H2C2 | 98.0° | 108.0° |
| C4 | C3 | O3 | 119.9° | 121.6° |
| C3 | C4 | C5 | 110.2° | 110.5° |
| C3 | C4 | H4C1 | 111.9° | 108.1° |
| C3 | C4 | H4C2 | 111.9° | 109.2° |
| C5 | C4 | H4C1 | 111.9° | 110.9° |
| C5 | C4 | H4C2 | 111.9° | 109.9° |
| C4 | C5 | C6 | 113.0° | 111.8° |
| C4 | C5 | H5C1 | 110.9° | 109.6° |
| C4 | C5 | H5C2 | 110.9° | 109.5° |
| H4C1 | C4 | H4C2 | 98.5° | 108.2° |
| C6 | C5 | H5C1 | 110.9° | 109.7° |
| C6 | C5 | H5C2 | 110.9° | 109.1° |
| C5 | C6 | H6C1 | 111.2° | 109.6° |
| C5 | C6 | H6C2 | 111.1° | 109.2° |
| H5C1 | C5 | H5C2 | 99.4° | 107.0° |
| H6C1 | C6 | H6C2 | 99.2° | 107.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | O1 | O2 | 179.8° | 180.0° |
| C7 | C8 | O1 | HA | 179.8° | 180.0° |
| C8 | C7 | C1 | H7C1 | 125.2° | 120.3° |
| C8 | C7 | C1 | H7C2 | 125.3° | 120.2° |
| C8 | C7 | H7C1 | H7C2 | 118.3° | 118.9° |
| C8 | C7 | C1 | C6 | 170.2° | 178.1° |
| C8 | C7 | C1 | C2 | 68.1° | 58.5° |
| C8 | C7 | C1 | H1 | 50.1° | 59.9° |
| O1 | C8 | C7 | C1 | 57.5° | 150.3° |
| O1 | C8 | C7 | H7C1 | 67.7° | 30.0° |
| O1 | C8 | C7 | H7C2 | 177.2° | 89.4° |
| O2 | C8 | O1 | HA | 0.0° | 0.0° |
| O2 | C8 | C7 | C1 | 122.7° | 29.6° |
| O2 | C8 | C7 | H7C1 | 112.1° | 150.0° |
| O2 | C8 | C7 | H7C2 | 2.6° | 90.6° |
| C1 | C7 | H7C1 | H7C2 | 118.3° | 119.0° |
| C7 | C1 | C6 | C2 | 120.4° | 123.1° |
| C7 | C1 | C6 | H1 | 120.1° | 117.9° |
| C7 | C1 | C2 | H1 | 118.2° | 118.0° |
| C7 | C1 | C2 | C3 | 175.7° | 175.6° |
| C7 | C1 | C2 | H2C1 | 59.0° | 64.1° |
| C7 | C1 | C2 | H2C2 | 50.4° | 55.6° |
| C7 | C1 | C6 | C5 | 179.9° | 179.8° |
| C7 | C1 | C6 | H6C1 | 54.6° | 58.7° |
| C7 | C1 | C6 | H6C2 | 54.8° | 58.9° |
| H7C1 | C7 | C1 | C6 | 44.9° | 61.6° |
| H7C1 | C7 | C1 | C2 | 166.6° | 61.8° |
| H7C1 | C7 | C1 | H1 | 75.1° | 179.7° |
| H7C2 | C7 | C1 | C6 | 64.6° | 57.9° |
| H7C2 | C7 | C1 | C2 | 57.2° | 178.8° |
| H7C2 | C7 | C1 | H1 | 175.4° | 60.3° |
| C6 | C1 | C2 | H1 | 119.5° | 118.8° |
| C6 | C1 | C2 | C3 | 53.5° | 52.4° |
| C6 | C1 | C2 | H2C1 | 178.8° | 172.7° |
| C6 | C1 | C2 | H2C2 | 71.8° | 67.7° |
| C1 | C6 | C5 | C4 | 55.3° | 57.3° |
| C1 | C6 | C5 | H6C1 | 125.3° | 121.8° |
| C1 | C6 | C5 | H6C2 | 125.3° | 121.2° |
| C1 | C6 | C5 | H5C1 | 179.4° | 179.1° |
| C1 | C6 | C5 | H5C2 | 70.0° | 63.9° |
| C1 | C6 | H6C1 | H6C2 | 117.0° | 119.3° |
| C1 | C2 | C3 | H2C1 | 125.3° | 121.0° |
| C1 | C2 | C3 | H2C2 | 125.3° | 122.0° |
| C1 | C2 | H2C1 | H2C2 | 118.3° | 121.6° |
| C1 | C2 | C3 | C4 | 48.8° | 50.6° |
| C1 | C2 | C3 | O3 | 129.3° | 134.9° |
| C2 | C1 | C6 | C5 | 59.7° | 57.1° |
| C2 | C1 | C6 | H6C1 | 175.0° | 64.4° |
| C2 | C1 | C6 | H6C2 | 65.5° | 178.0° |
| H1 | C1 | C2 | C3 | 66.1° | 66.5° |
| H1 | C1 | C2 | H2C1 | 59.2° | 53.9° |
| H1 | C1 | C2 | H2C2 | 168.6° | 173.5° |
| H1 | C1 | C6 | C5 | 59.8° | 61.9° |
| H1 | C1 | C6 | H6C1 | 65.4° | 176.5° |
| H1 | C1 | C6 | H6C2 | 174.9° | 58.9° |
| C3 | C2 | H2C1 | H2C2 | 118.3° | 117.0° |
| C2 | C3 | C4 | O3 | 178.0° | 174.5° |
| C2 | C3 | C4 | C5 | 44.0° | 50.3° |
| C2 | C3 | C4 | H4C1 | 81.2° | 71.3° |
| C2 | C3 | C4 | H4C2 | 169.3° | 171.2° |
| H2C1 | C2 | C3 | C4 | 174.0° | 171.6° |
| H2C1 | C2 | C3 | O3 | 4.0° | 13.9° |
| H2C2 | C2 | C3 | C4 | 76.5° | 71.4° |
| H2C2 | C2 | C3 | O3 | 105.5° | 103.1° |
| C3 | C4 | C5 | H4C1 | 125.3° | 119.9° |
| C3 | C4 | C5 | H4C2 | 125.3° | 120.5° |
| C3 | C4 | H4C1 | H4C2 | 117.8° | 118.1° |
| C3 | C4 | C5 | C6 | 44.8° | 52.3° |
| C3 | C4 | C5 | H5C1 | 170.1° | 174.2° |
| C3 | C4 | C5 | H5C2 | 80.5° | 68.7° |
| O3 | C3 | C4 | C5 | 134.0° | 135.2° |
| O3 | C3 | C4 | H4C1 | 100.7° | 103.2° |
| O3 | C3 | C4 | H4C2 | 8.8° | 14.3° |
| C5 | C4 | H4C1 | H4C2 | 117.8° | 120.6° |
| C4 | C5 | C6 | H5C1 | 125.3° | 121.8° |
| C4 | C5 | C6 | H5C2 | 125.3° | 121.2° |
| C4 | C5 | H5C1 | H5C2 | 116.8° | 118.6° |
| C4 | C5 | C6 | H6C1 | 179.4° | 64.4° |
| C4 | C5 | C6 | H6C2 | 70.0° | 178.5° |
| H4C1 | C4 | C5 | C6 | 80.4° | 67.5° |
| H4C1 | C4 | C5 | H5C1 | 44.8° | 54.3° |
| H4C1 | C4 | C5 | H5C2 | 154.3° | 171.4° |
| H4C2 | C4 | C5 | C6 | 170.1° | 172.9° |
| H4C2 | C4 | C5 | H5C1 | 64.7° | 65.3° |
| H4C2 | C4 | C5 | H5C2 | 44.8° | 51.8° |
| C6 | C5 | H5C1 | H5C2 | 116.8° | 118.3° |
| C5 | C6 | H6C1 | H6C2 | 117.0° | 118.4° |
| H5C1 | C5 | C6 | H6C1 | 54.2° | 57.4° |
| H5C1 | C5 | C6 | H6C2 | 55.3° | 59.7° |
| H5C2 | C5 | C6 | H6C1 | 55.3° | 174.3° |
| H5C2 | C5 | C6 | H6C2 | 164.8° | 57.3° |
