KTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C08 | sing | 1.43Å | 1.44Å | |
| C09 | C08 | sing | 1.55Å | 1.54Å | |
| C09 | O05 | sing | 1.44Å | 1.42Å | |
| C09 | C05 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.55Å | 1.54Å | |
| O06 | C05 | sing | 1.43Å | 1.41Å | |
| C07 | O07 | sing | 1.43Å | 1.44Å | |
| C07 | C06 | sing | 1.54Å | 1.54Å | |
| O05 | C06 | sing | 1.44Å | 1.44Å | |
| C10 | C06 | sing | 1.53Å | 1.54Å | |
| C10 | O09 | sing | 1.43Å | 1.41Å | |
| C06 | O04 | sing | 1.43Å | 1.44Å | |
| O04 | C04 | sing | 1.43Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C03 | O03 | sing | 1.43Å | 1.45Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C01 | O02 | sing | 1.43Å | 1.22Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | O01 | sing | 1.43Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| O02 | H5 | sing | 0.97Å | 0.95Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| O03 | H7 | sing | 0.97Å | 0.95Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| O07 | H13 | sing | 0.97Å | 0.95Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| O08 | H15 | sing | 0.97Å | 0.95Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| O06 | H19 | sing | 0.97Å | 0.95Å | |
| O09 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C08 | C09 | 112.3° | 111.0° |
| O08 | C08 | C07 | 112.8° | 110.9° |
| O08 | C08 | H14 | 110.0° | 110.8° |
| C08 | O08 | H15 | 109.5° | 114.0° |
| C08 | C09 | O05 | 101.4° | 103.5° |
| C08 | C09 | C05 | 114.9° | 110.6° |
| C09 | C08 | C07 | 104.3° | 102.1° |
| C09 | C08 | H14 | 108.6° | 110.9° |
| C08 | C09 | H16 | 108.4° | 110.6° |
| O05 | C09 | C05 | 113.3° | 110.6° |
| C09 | O05 | C06 | 117.0° | 106.9° |
| O05 | C09 | H16 | 110.0° | 110.7° |
| C09 | C05 | O06 | 106.5° | 109.5° |
| C09 | C05 | H10 | 110.2° | 109.5° |
| C09 | C05 | H11 | 110.2° | 109.5° |
| C05 | C09 | H16 | 108.5° | 110.6° |
| C08 | C07 | O07 | 116.6° | 110.5° |
| C08 | C07 | C06 | 102.2° | 104.2° |
| C08 | C07 | H12 | 107.7° | 110.6° |
| C07 | C08 | H14 | 108.6° | 110.9° |
| O06 | C05 | H10 | 110.2° | 109.5° |
| O06 | C05 | H11 | 110.2° | 109.5° |
| C05 | O06 | H19 | 109.5° | 114.0° |
| O07 | C07 | C06 | 113.1° | 110.5° |
| O07 | C07 | H12 | 109.0° | 110.4° |
| C07 | O07 | H13 | 109.5° | 114.0° |
| C07 | C06 | O05 | 100.2° | 107.3° |
| C07 | C06 | C10 | 105.3° | 110.0° |
| C07 | C06 | O04 | 111.6° | 109.9° |
| C06 | C07 | H12 | 107.7° | 110.5° |
| O05 | C06 | C10 | 116.8° | 109.8° |
| O05 | C06 | O04 | 107.1° | 109.8° |
| C06 | C10 | O09 | 108.6° | 109.5° |
| C10 | C06 | O04 | 114.9° | 109.9° |
| C06 | C10 | H17 | 109.7° | 109.4° |
| C06 | C10 | H18 | 109.7° | 109.5° |
| O09 | C10 | H17 | 109.7° | 109.5° |
| O09 | C10 | H18 | 109.7° | 109.5° |
| C10 | O09 | H20 | 109.5° | 114.0° |
| C06 | O04 | C04 | 120.6° | 114.0° |
| O04 | C04 | C03 | 102.6° | 109.5° |
| O04 | C04 | H8 | 111.2° | 109.5° |
| O04 | C04 | H9 | 111.2° | 109.4° |
| C04 | C03 | O03 | 111.6° | 109.4° |
| C04 | C03 | C02 | 113.3° | 109.5° |
| C04 | C03 | H6 | 104.6° | 109.4° |
| C03 | C04 | H8 | 111.2° | 109.5° |
| C03 | C04 | H9 | 111.2° | 109.5° |
| O03 | C03 | C02 | 115.8° | 109.5° |
| O03 | C03 | H6 | 105.6° | 109.5° |
| C03 | O03 | H7 | 109.5° | 114.0° |
| C03 | C02 | C01 | 110.9° | 109.5° |
| C03 | C02 | O01 | 111.2° | 109.5° |
| C03 | C02 | H4 | 107.5° | 109.5° |
| C02 | C03 | H6 | 104.6° | 109.5° |
| O02 | C01 | C02 | 112.0° | 109.5° |
| O02 | C01 | H1 | 108.8° | 109.5° |
| O02 | C01 | H2 | 108.9° | 109.5° |
| C01 | O02 | H5 | 109.5° | 114.0° |
| C01 | C02 | O01 | 110.5° | 109.5° |
| C02 | C01 | H1 | 108.9° | 109.4° |
| C02 | C01 | H2 | 108.8° | 109.4° |
| C01 | C02 | H4 | 107.5° | 109.5° |
| C02 | O01 | H3 | 109.5° | 114.1° |
| O01 | C02 | H4 | 109.0° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C08 | C09 | C07 | 122.5° | 118.2° |
| O08 | C08 | C09 | H14 | 121.9° | 123.6° |
| O08 | C08 | C09 | O05 | 145.9° | 155.2° |
| O08 | C08 | C09 | C05 | 91.4° | 86.2° |
| O08 | C08 | C07 | H14 | 122.2° | 123.5° |
| O08 | C08 | C07 | O07 | 76.8° | 102.2° |
| O08 | C08 | C07 | C06 | 159.4° | 139.2° |
| O08 | C08 | C07 | H12 | 46.1° | 20.4° |
| O08 | C08 | C09 | H16 | 30.1° | 36.7° |
| C08 | C09 | O05 | C05 | 123.7° | 118.5° |
| C08 | C09 | O05 | H16 | 114.6° | 118.5° |
| C08 | C09 | C05 | H16 | 121.5° | 122.9° |
| C09 | C08 | C07 | H14 | 115.6° | 118.2° |
| C08 | C09 | C05 | O06 | 170.2° | 175.0° |
| C09 | C08 | C07 | O07 | 161.1° | 139.5° |
| C09 | C08 | C07 | C06 | 37.2° | 20.9° |
| C08 | C09 | O05 | C06 | 0.0° | 40.1° |
| C08 | C09 | C05 | H10 | 50.6° | 55.0° |
| C08 | C09 | C05 | H11 | 70.3° | 65.0° |
| C09 | C08 | C07 | H12 | 76.1° | 97.9° |
| C09 | C08 | O08 | H15 | 180.0° | 67.2° |
| O05 | C09 | C05 | H16 | 122.5° | 123.0° |
| O05 | C09 | C08 | C07 | 23.4° | 37.0° |
| O05 | C09 | C05 | O06 | 73.8° | 70.9° |
| C09 | O05 | C06 | C07 | 23.0° | 26.5° |
| C09 | O05 | C06 | C10 | 136.1° | 93.1° |
| C09 | O05 | C06 | O04 | 93.5° | 146.0° |
| O05 | C09 | C05 | H10 | 166.6° | 169.1° |
| O05 | C09 | C05 | H11 | 45.7° | 49.1° |
| O05 | C09 | C08 | H14 | 92.2° | 81.1° |
| C05 | C09 | C08 | C07 | 146.1° | 155.5° |
| C09 | C05 | O06 | H10 | 119.5° | 120.0° |
| C09 | C05 | O06 | H11 | 119.5° | 120.1° |
| C05 | C09 | O05 | C06 | 123.7° | 158.5° |
| C09 | C05 | H10 | H11 | 121.3° | 120.0° |
| C05 | C09 | C08 | H14 | 30.4° | 37.4° |
| C09 | C05 | O06 | H19 | 180.0° | 180.0° |
| C08 | C07 | O07 | C06 | 118.0° | 114.8° |
| C08 | C07 | O07 | H12 | 122.2° | 122.7° |
| C08 | C07 | C06 | H12 | 113.3° | 118.8° |
| C08 | C07 | C06 | O05 | 35.4° | 2.1° |
| C08 | C07 | C06 | C10 | 157.0° | 117.4° |
| C08 | C07 | C06 | O04 | 77.7° | 121.5° |
| C08 | C07 | O07 | H13 | 180.0° | 65.3° |
| C07 | C08 | O08 | H15 | 62.5° | 180.0° |
| C07 | C08 | C09 | H16 | 92.3° | 81.6° |
| O06 | C05 | H10 | H11 | 121.4° | 120.0° |
| O06 | C05 | C09 | H16 | 48.6° | 52.1° |
| O07 | C07 | C06 | H12 | 120.5° | 122.5° |
| O07 | C07 | C06 | O05 | 161.6° | 116.7° |
| O07 | C07 | C06 | C10 | 76.8° | 123.9° |
| O07 | C07 | C06 | O04 | 48.5° | 2.7° |
| O07 | C07 | C08 | H14 | 45.4° | 21.3° |
| C07 | C06 | O05 | C10 | 113.1° | 119.6° |
| C07 | C06 | O05 | O04 | 116.5° | 119.4° |
| C07 | C06 | C10 | O04 | 123.2° | 121.1° |
| C07 | C06 | C10 | O09 | 174.0° | 171.2° |
| C07 | C06 | O04 | C04 | 163.3° | 176.1° |
| C06 | C07 | O07 | H13 | 61.9° | 179.9° |
| C06 | C07 | C08 | H14 | 78.4° | 97.3° |
| C07 | C06 | C10 | H17 | 66.1° | 68.8° |
| C07 | C06 | C10 | H18 | 54.2° | 51.1° |
| O05 | C06 | C10 | O04 | 126.7° | 120.9° |
| O05 | C06 | C10 | O09 | 63.9° | 53.3° |
| O05 | C06 | O04 | C04 | 87.9° | 58.3° |
| O05 | C06 | C07 | H12 | 77.9° | 120.9° |
| C06 | O05 | C09 | H16 | 114.6° | 78.5° |
| O05 | C06 | C10 | H17 | 176.2° | 173.2° |
| O05 | C06 | C10 | H18 | 55.9° | 66.8° |
| C06 | C10 | O09 | H17 | 119.9° | 119.9° |
| C06 | C10 | O09 | H18 | 119.8° | 120.1° |
| C10 | C06 | O04 | C04 | 43.5° | 62.6° |
| C10 | C06 | C07 | H12 | 43.7° | 1.4° |
| C06 | C10 | H17 | H18 | 120.4° | 120.0° |
| C06 | C10 | O09 | H20 | 180.0° | 180.0° |
| O09 | C10 | C06 | O04 | 62.8° | 67.7° |
| O09 | C10 | H17 | H18 | 120.4° | 120.0° |
| C06 | O04 | C04 | C03 | 141.8° | 175.3° |
| C06 | O04 | C04 | H8 | 23.0° | 55.3° |
| C06 | O04 | C04 | H9 | 99.3° | 64.7° |
| O04 | C06 | C07 | H12 | 169.0° | 119.7° |
| O04 | C06 | C10 | H17 | 57.1° | 52.3° |
| O04 | C06 | C10 | H18 | 177.4° | 172.3° |
| O04 | C04 | C03 | H8 | 118.9° | 120.0° |
| O04 | C04 | C03 | H9 | 118.9° | 120.0° |
| O04 | C04 | C03 | O03 | 143.1° | 65.0° |
| O04 | C04 | C03 | C02 | 84.1° | 175.0° |
| O04 | C04 | C03 | H6 | 29.3° | 55.0° |
| O04 | C04 | H8 | H9 | 123.2° | 120.0° |
| C04 | C03 | O03 | C02 | 131.7° | 120.0° |
| C04 | C03 | O03 | H6 | 113.1° | 119.9° |
| C04 | C03 | C02 | H6 | 113.4° | 120.0° |
| C04 | C03 | C02 | C01 | 52.5° | 180.0° |
| C04 | C03 | C02 | O01 | 70.9° | 60.0° |
| C04 | C03 | C02 | H4 | 169.9° | 60.0° |
| C04 | C03 | O03 | H7 | 180.0° | 60.0° |
| C03 | C04 | H8 | H9 | 123.2° | 120.0° |
| O03 | C03 | C02 | H6 | 115.8° | 120.0° |
| O03 | C03 | C02 | C01 | 176.6° | 60.0° |
| O03 | C03 | C02 | O01 | 59.9° | 180.0° |
| O03 | C03 | C02 | H4 | 59.3° | 60.0° |
| O03 | C03 | C04 | H8 | 24.2° | 175.0° |
| O03 | C03 | C04 | H9 | 98.1° | 55.0° |
| C03 | C02 | C01 | O02 | 136.3° | 175.0° |
| C03 | C02 | C01 | O01 | 123.8° | 120.0° |
| C03 | C02 | C01 | H4 | 117.3° | 120.0° |
| C03 | C02 | O01 | H4 | 118.4° | 120.0° |
| C03 | C02 | C01 | H1 | 103.4° | 64.9° |
| C03 | C02 | C01 | H2 | 15.9° | 55.0° |
| C03 | C02 | O01 | H3 | 180.0° | 60.0° |
| C02 | C03 | O03 | H7 | 48.3° | 59.9° |
| C02 | C03 | C04 | H8 | 157.1° | 55.0° |
| C02 | C03 | C04 | H9 | 34.8° | 65.0° |
| O02 | C01 | C02 | H1 | 120.4° | 120.0° |
| O02 | C01 | C02 | H2 | 120.4° | 120.0° |
| O02 | C01 | C02 | O01 | 12.4° | 65.0° |
| O02 | C01 | H1 | H2 | 118.9° | 120.1° |
| O02 | C01 | C02 | H4 | 106.4° | 55.0° |
| C01 | C02 | O01 | H4 | 117.9° | 120.0° |
| C02 | C01 | H1 | H2 | 118.8° | 119.9° |
| C01 | C02 | O01 | H3 | 56.3° | 60.0° |
| C02 | C01 | O02 | H5 | 180.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.8° | 60.0° |
| O01 | C02 | C01 | H1 | 132.8° | 55.0° |
| O01 | C02 | C01 | H2 | 108.0° | 175.0° |
| O01 | C02 | C03 | H6 | 175.7° | 60.0° |
| H1 | C01 | C02 | H4 | 14.0° | 175.0° |
| H1 | C01 | O02 | H5 | 59.6° | 60.0° |
| H2 | C01 | C02 | H4 | 133.2° | 65.1° |
| H2 | C01 | O02 | H5 | 59.6° | 60.0° |
| H3 | O01 | C02 | H4 | 61.6° | 180.0° |
| H4 | C02 | C03 | H6 | 56.5° | 180.0° |
| H6 | C03 | O03 | H7 | 66.9° | 180.0° |
| H6 | C03 | C04 | H8 | 89.6° | 65.0° |
| H6 | C03 | C04 | H9 | 148.2° | 174.9° |
| H10 | C05 | C09 | H16 | 70.9° | 67.9° |
| H10 | C05 | O06 | H19 | 60.5° | 60.0° |
| H11 | C05 | C09 | H16 | 168.2° | 172.1° |
| H11 | C05 | O06 | H19 | 60.5° | 60.0° |
| H12 | C07 | O07 | H13 | 57.8° | 57.4° |
| H12 | C07 | C08 | H14 | 168.3° | 143.9° |
| H14 | C08 | O08 | H15 | 59.0° | 56.5° |
| H14 | C08 | C09 | H16 | 152.0° | 160.3° |
| H17 | C10 | O09 | H20 | 60.1° | 60.1° |
| H18 | C10 | O09 | H20 | 60.2° | 59.9° |
