TK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | C04 | sing | 1.51Å | 1.51Å | |
| C02 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | C06 | sing | 1.51Å | 1.52Å | |
| C03 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C08 | sing | 1.53Å | 1.52Å | |
| C05 | C09 | doub | 1.37Å | 1.37Å | Aromatic |
| C07 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C10 | sing | 1.52Å | 1.50Å | |
| C07 | C11 | sing | 1.51Å | 1.47Å | |
| C08 | C12 | sing | 1.52Å | 1.51Å | |
| C10 | C13 | sing | 1.52Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C11 | C14 | sing | 1.51Å | 1.48Å | |
| C14 | O15 | doub | 1.21Å | 1.26Å | |
| C14 | O16 | sing | 1.34Å | 1.28Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.08Å | 1.08Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C06 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.08Å | 1.08Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 116.3° | 121.9° |
| C02 | C01 | C04 | 123.1° | 120.4° |
| C01 | C02 | C05 | 118.9° | 116.4° |
| C01 | C02 | C06 | 121.2° | 130.9° |
| C03 | C01 | C04 | 120.6° | 117.5° |
| C01 | C03 | C07 | 125.3° | 120.6° |
| C01 | C03 | H17 | 117.4° | 119.7° |
| C01 | C04 | C08 | 117.5° | 112.0° |
| C01 | C04 | H18 | 107.4° | 108.9° |
| C01 | C04 | H19 | 107.4° | 108.9° |
| C05 | C02 | C06 | 119.7° | 112.7° |
| C02 | C05 | C09 | 123.0° | 122.0° |
| C02 | C05 | H20 | 118.5° | 119.0° |
| C02 | C06 | C10 | 114.7° | 114.5° |
| C02 | C06 | H21 | 108.2° | 108.5° |
| C02 | C06 | H22 | 108.1° | 108.5° |
| C03 | C07 | C09 | 117.0° | 118.6° |
| C03 | C07 | C11 | 122.5° | 120.7° |
| C07 | C03 | H17 | 117.4° | 119.7° |
| C04 | C08 | C12 | 118.6° | 111.4° |
| C08 | C04 | H18 | 107.4° | 109.0° |
| C08 | C04 | H19 | 107.4° | 109.0° |
| C04 | C08 | H24 | 107.2° | 109.0° |
| C04 | C08 | H23 | 107.1° | 109.1° |
| C05 | C09 | C07 | 119.5° | 120.3° |
| C09 | C05 | H20 | 118.5° | 119.0° |
| C05 | C09 | H25 | 120.3° | 119.8° |
| C09 | C07 | C11 | 120.4° | 120.7° |
| C07 | C09 | H25 | 120.3° | 119.8° |
| C06 | C10 | C13 | 115.9° | 112.0° |
| C10 | C06 | H21 | 108.1° | 108.5° |
| C10 | C06 | H22 | 108.1° | 108.5° |
| C06 | C10 | H27 | 107.8° | 109.0° |
| C06 | C10 | H26 | 107.8° | 109.0° |
| C07 | C11 | C14 | 118.2° | 109.5° |
| C07 | C11 | H29 | 107.3° | 109.5° |
| C07 | C11 | H28 | 107.3° | 109.5° |
| C08 | C12 | C13 | 117.6° | 107.5° |
| C12 | C08 | H24 | 107.1° | 109.1° |
| C12 | C08 | H23 | 107.2° | 109.1° |
| C08 | C12 | H30 | 107.4° | 109.9° |
| C08 | C12 | H31 | 107.4° | 109.8° |
| C10 | C13 | C12 | 116.7° | 109.3° |
| C13 | C10 | H27 | 107.8° | 108.9° |
| C13 | C10 | H26 | 107.8° | 109.0° |
| C10 | C13 | H33 | 107.6° | 109.6° |
| C10 | C13 | H32 | 107.6° | 109.6° |
| C12 | C13 | H33 | 107.6° | 109.5° |
| C12 | C13 | H32 | 107.6° | 109.5° |
| C13 | C12 | H30 | 107.4° | 109.9° |
| C13 | C12 | H31 | 107.4° | 109.9° |
| C11 | C14 | O15 | 119.7° | 120.0° |
| C11 | C14 | O16 | 119.9° | 120.0° |
| C14 | C11 | H29 | 107.3° | 109.5° |
| C14 | C11 | H28 | 107.3° | 109.5° |
| O15 | C14 | O16 | 120.3° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| H18 | C04 | H19 | 109.5° | 109.0° |
| H21 | C06 | H22 | 109.5° | 108.2° |
| H27 | C10 | H26 | 109.5° | 108.9° |
| H29 | C11 | H28 | 109.4° | 109.4° |
| H33 | C13 | H32 | 109.5° | 109.4° |
| H24 | C08 | H23 | 109.5° | 109.0° |
| H30 | C12 | H31 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 178.5° | 175.9° |
| C01 | C02 | C05 | C06 | 175.7° | 176.4° |
| C02 | C01 | C03 | C07 | 0.8° | 3.5° |
| C02 | C01 | C04 | C08 | 77.3° | 70.0° |
| C01 | C02 | C05 | C09 | 1.8° | 3.3° |
| C01 | C02 | C06 | C10 | 91.0° | 0.8° |
| C02 | C01 | C04 | H18 | 43.9° | 50.7° |
| C02 | C01 | C04 | H19 | 161.5° | 169.4° |
| C01 | C02 | C05 | H20 | 178.2° | 176.7° |
| C01 | C02 | C06 | H21 | 148.3° | 120.5° |
| C01 | C02 | C06 | H22 | 29.8° | 122.2° |
| C02 | C01 | C03 | H17 | 179.2° | 176.5° |
| C03 | C01 | C02 | C05 | 1.1° | 5.0° |
| C03 | C01 | C02 | C06 | 176.8° | 170.6° |
| C01 | C03 | C07 | H17 | 180.0° | 180.0° |
| C03 | C01 | C04 | C08 | 101.1° | 106.0° |
| C01 | C03 | C07 | C09 | 1.0° | 0.0° |
| C01 | C03 | C07 | C11 | 176.1° | 180.0° |
| C03 | C01 | C04 | H18 | 137.8° | 133.4° |
| C03 | C01 | C04 | H19 | 20.1° | 14.6° |
| C04 | C01 | C02 | C05 | 177.3° | 170.8° |
| C04 | C01 | C02 | C06 | 1.7° | 13.6° |
| C04 | C01 | C03 | C07 | 177.7° | 172.4° |
| C01 | C04 | C08 | H18 | 121.1° | 120.6° |
| C01 | C04 | C08 | H19 | 121.2° | 120.6° |
| C01 | C04 | C08 | C12 | 72.7° | 57.1° |
| C01 | C04 | H18 | H19 | 116.3° | 118.7° |
| C04 | C01 | C03 | H17 | 2.3° | 7.6° |
| C01 | C04 | C08 | H24 | 166.0° | 177.5° |
| C01 | C04 | C08 | H23 | 48.6° | 63.5° |
| C02 | C05 | C09 | H20 | 180.0° | 180.0° |
| C02 | C05 | C09 | C07 | 2.0° | 0.1° |
| C05 | C02 | C06 | C10 | 84.7° | 174.9° |
| C05 | C02 | C06 | H21 | 36.1° | 63.8° |
| C05 | C02 | C06 | H22 | 154.5° | 53.5° |
| C02 | C05 | C09 | H25 | 178.0° | 180.0° |
| C06 | C02 | C05 | C09 | 177.5° | 173.1° |
| C02 | C06 | C10 | H21 | 120.8° | 121.3° |
| C02 | C06 | C10 | H22 | 120.8° | 121.4° |
| C02 | C06 | C10 | C13 | 55.5° | 85.1° |
| C06 | C02 | C05 | H20 | 2.5° | 6.9° |
| C02 | C06 | H21 | H22 | 117.6° | 117.5° |
| C02 | C06 | C10 | H27 | 65.4° | 154.3° |
| C02 | C06 | C10 | H26 | 176.5° | 35.5° |
| C03 | C07 | C09 | C05 | 1.6° | 1.6° |
| C03 | C07 | C09 | C11 | 177.2° | 179.9° |
| C03 | C07 | C11 | C14 | 32.2° | 90.0° |
| C03 | C07 | C11 | H29 | 153.5° | 30.0° |
| C03 | C07 | C11 | H28 | 89.0° | 149.9° |
| C03 | C07 | C09 | H25 | 178.4° | 178.3° |
| C04 | C08 | C12 | H24 | 121.3° | 120.5° |
| C04 | C08 | C12 | H23 | 121.3° | 120.5° |
| C04 | C08 | C12 | C13 | 70.5° | 64.3° |
| C08 | C04 | H18 | H19 | 116.4° | 118.8° |
| C04 | C08 | H24 | H23 | 115.9° | 119.0° |
| C04 | C08 | C12 | H30 | 50.7° | 55.2° |
| C04 | C08 | C12 | H31 | 168.4° | 176.2° |
| C05 | C09 | C07 | H25 | 180.0° | 179.9° |
| C05 | C09 | C07 | C11 | 175.6° | 178.3° |
| C09 | C07 | C11 | C14 | 150.7° | 90.0° |
| C07 | C09 | C05 | H20 | 178.0° | 180.0° |
| C09 | C07 | C11 | H29 | 29.5° | 150.0° |
| C09 | C07 | C11 | H28 | 88.0° | 30.0° |
| C09 | C07 | C03 | H17 | 179.0° | 180.0° |
| C06 | C10 | C13 | H27 | 120.9° | 120.6° |
| C06 | C10 | C13 | H26 | 120.9° | 120.7° |
| C06 | C10 | C13 | C12 | 50.3° | 39.5° |
| C10 | C06 | H21 | H22 | 117.6° | 117.5° |
| C06 | C10 | H27 | H26 | 117.1° | 118.8° |
| C06 | C10 | C13 | H33 | 70.8° | 80.5° |
| C06 | C10 | C13 | H32 | 171.3° | 159.5° |
| C07 | C11 | C14 | H29 | 121.3° | 120.0° |
| C07 | C11 | C14 | H28 | 121.3° | 120.0° |
| C07 | C11 | C14 | O15 | 44.3° | 0.0° |
| C07 | C11 | C14 | O16 | 137.7° | 180.0° |
| C07 | C11 | H29 | H28 | 116.1° | 119.9° |
| C11 | C07 | C03 | H17 | 3.9° | 0.0° |
| C11 | C07 | C09 | H25 | 4.4° | 1.8° |
| C08 | C12 | C13 | C10 | 98.9° | 80.4° |
| C08 | C12 | C13 | H30 | 121.2° | 119.5° |
| C08 | C12 | C13 | H31 | 121.2° | 119.5° |
| C12 | C08 | C04 | H18 | 48.5° | 63.5° |
| C12 | C08 | C04 | H19 | 166.1° | 177.7° |
| C08 | C12 | C13 | H33 | 22.1° | 159.6° |
| C08 | C12 | C13 | H32 | 140.0° | 39.7° |
| C12 | C08 | H24 | H23 | 115.9° | 119.0° |
| C08 | C12 | H30 | H31 | 116.3° | 120.9° |
| C10 | C13 | C12 | H33 | 121.1° | 120.0° |
| C10 | C13 | C12 | H32 | 121.1° | 120.0° |
| C13 | C10 | C06 | H21 | 176.3° | 36.2° |
| C13 | C10 | C06 | H22 | 65.3° | 153.5° |
| C13 | C10 | H27 | H26 | 117.1° | 118.7° |
| C10 | C13 | H33 | H32 | 116.7° | 120.2° |
| C10 | C13 | C12 | H30 | 22.3° | 39.1° |
| C10 | C13 | C12 | H31 | 139.9° | 160.2° |
| C12 | C13 | C10 | H27 | 171.2° | 160.2° |
| C12 | C13 | C10 | H26 | 70.7° | 81.2° |
| C12 | C13 | H33 | H32 | 116.7° | 120.0° |
| C13 | C12 | C08 | H24 | 168.2° | 56.1° |
| C13 | C12 | C08 | H23 | 50.8° | 175.1° |
| C13 | C12 | H30 | H31 | 116.3° | 121.0° |
| C11 | C14 | O15 | O16 | 178.0° | 180.0° |
| C14 | C11 | H29 | H28 | 116.0° | 120.0° |
| C11 | C14 | O16 | H1 | 178.0° | 179.9° |
| O15 | C14 | C11 | H29 | 77.0° | 120.0° |
| O15 | C14 | C11 | H28 | 165.5° | 120.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.1° |
| O16 | C14 | C11 | H29 | 101.1° | 60.0° |
| O16 | C14 | C11 | H28 | 16.4° | 60.0° |
| H18 | C04 | C08 | H24 | 72.8° | 57.0° |
| H18 | C04 | C08 | H23 | 169.8° | 175.9° |
| H19 | C04 | C08 | H24 | 44.9° | 61.9° |
| H19 | C04 | C08 | H23 | 72.6° | 57.1° |
| H20 | C05 | C09 | H25 | 2.0° | 0.1° |
| H21 | C06 | C10 | H27 | 55.4° | 84.4° |
| H21 | C06 | C10 | H26 | 62.7° | 156.9° |
| H22 | C06 | C10 | H27 | 173.8° | 32.9° |
| H22 | C06 | C10 | H26 | 55.7° | 85.8° |
| H27 | C10 | C13 | H33 | 50.1° | 40.2° |
| H27 | C10 | C13 | H32 | 67.8° | 79.9° |
| H26 | C10 | C13 | H33 | 168.3° | 158.8° |
| H26 | C10 | C13 | H32 | 50.4° | 38.8° |
| H33 | C13 | C12 | H30 | 143.3° | 80.9° |
| H33 | C13 | C12 | H31 | 99.0° | 40.1° |
| H32 | C13 | C12 | H30 | 98.8° | 159.2° |
| H32 | C13 | C12 | H31 | 18.8° | 79.8° |
| H24 | C08 | C12 | H30 | 70.6° | 175.7° |
| H24 | C08 | C12 | H31 | 47.1° | 63.4° |
| H23 | C08 | C12 | H30 | 172.0° | 65.3° |
| H23 | C08 | C12 | H31 | 70.4° | 55.6° |
