2TK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.41Å | |
| C16 | BR1 | sing | 1.89Å | 1.91Å | |
| C03 | O14 | sing | 1.36Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | O13 | sing | 1.36Å | 1.38Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| O13 | H17 | sing | 0.97Å | 0.95Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 116.3° | 109.4° |
| C12 | C11 | H12 | 107.8° | 109.4° |
| C12 | C11 | H13 | 107.7° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C10 | C09 | 117.0° | 109.4° |
| C11 | C10 | H10 | 107.5° | 109.5° |
| C11 | C10 | H11 | 107.5° | 109.5° |
| C10 | C11 | H12 | 107.7° | 109.5° |
| C10 | C11 | H13 | 107.7° | 109.5° |
| C10 | C09 | C08 | 115.3° | 109.5° |
| C10 | C09 | H8 | 108.0° | 109.5° |
| C10 | C09 | H9 | 108.0° | 109.5° |
| C09 | C10 | H10 | 107.6° | 109.4° |
| C09 | C10 | H11 | 107.5° | 109.5° |
| C09 | C08 | C07 | 119.2° | 109.5° |
| C09 | C08 | H6 | 107.0° | 109.5° |
| C09 | C08 | H7 | 107.0° | 109.5° |
| C08 | C09 | H8 | 108.0° | 109.4° |
| C08 | C09 | H9 | 108.0° | 109.5° |
| C08 | C07 | C06 | 119.3° | 109.5° |
| C08 | C07 | H4 | 107.0° | 109.5° |
| C08 | C07 | H5 | 106.9° | 109.4° |
| C07 | C08 | H6 | 107.0° | 109.5° |
| C07 | C08 | H7 | 107.0° | 109.4° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H19 | 120.0° | 120.0° |
| C18 | C19 | H20 | 119.9° | 119.9° |
| C19 | C20 | C15 | 120.2° | 120.0° |
| C20 | C19 | H20 | 119.9° | 120.0° |
| C19 | C20 | H21 | 119.9° | 120.0° |
| C18 | C17 | C16 | 118.7° | 120.1° |
| C18 | C17 | H18 | 120.7° | 120.0° |
| C17 | C18 | H19 | 120.0° | 120.0° |
| C02 | C01 | C06 | 119.5° | 120.1° |
| C01 | C02 | C03 | 119.9° | 120.0° |
| C02 | C01 | H1 | 120.2° | 119.9° |
| C01 | C02 | H2 | 120.0° | 119.9° |
| C01 | C06 | C07 | 119.8° | 119.9° |
| C01 | C06 | C05 | 121.4° | 120.2° |
| C06 | C01 | H1 | 120.3° | 120.0° |
| C20 | C15 | C16 | 118.7° | 119.9° |
| C20 | C15 | O14 | 122.6° | 120.1° |
| C15 | C20 | H21 | 119.9° | 120.0° |
| C02 | C03 | O14 | 119.3° | 120.0° |
| C02 | C03 | C04 | 120.0° | 119.9° |
| C03 | C02 | H2 | 120.1° | 120.1° |
| C07 | C06 | C05 | 118.7° | 119.9° |
| C06 | C07 | H4 | 106.9° | 109.5° |
| C06 | C07 | H5 | 106.9° | 109.5° |
| C06 | C05 | C04 | 118.4° | 120.0° |
| C06 | C05 | H3 | 120.8° | 120.0° |
| C17 | C16 | C15 | 122.2° | 119.9° |
| C17 | C16 | BR1 | 120.0° | 120.0° |
| C16 | C17 | H18 | 120.7° | 120.0° |
| C16 | C15 | O14 | 118.7° | 120.0° |
| C15 | C16 | BR1 | 117.7° | 120.1° |
| C15 | O14 | C03 | 113.5° | 118.0° |
| O14 | C03 | C04 | 120.6° | 120.0° |
| C03 | C04 | C05 | 120.8° | 119.8° |
| C03 | C04 | O13 | 117.7° | 120.1° |
| C05 | C04 | O13 | 121.5° | 120.1° |
| C04 | C05 | H3 | 120.8° | 120.0° |
| C04 | O13 | H17 | 109.5° | 114.0° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H12 | 121.0° | 120.0° |
| C12 | C11 | C10 | H13 | 121.0° | 120.0° |
| C12 | C11 | C10 | C09 | 101.2° | NaN° |
| C12 | C11 | C10 | H10 | 20.0° | 60.0° |
| C12 | C11 | C10 | H11 | 137.8° | 60.0° |
| C12 | C11 | H12 | H13 | 116.9° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H16 | 120.0° | 120.1° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C10 | C09 | H10 | 121.1° | 120.0° |
| C11 | C10 | C09 | H11 | 121.1° | 120.0° |
| C11 | C10 | C09 | C08 | 124.1° | 180.0° |
| C11 | C10 | C09 | H8 | 115.0° | 60.0° |
| C11 | C10 | C09 | H9 | 3.3° | 59.9° |
| C11 | C10 | H10 | H11 | 116.5° | 120.1° |
| C10 | C11 | H12 | H13 | 116.9° | 120.1° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | H15 | 60.0° | 60.0° |
| C10 | C11 | C12 | H16 | 60.0° | 59.9° |
| C10 | C09 | C08 | H8 | 120.8° | 120.0° |
| C10 | C09 | C08 | H9 | 120.8° | 120.1° |
| C10 | C09 | C08 | C07 | 149.4° | 180.0° |
| C10 | C09 | C08 | H6 | 89.2° | 60.0° |
| C10 | C09 | C08 | H7 | 28.0° | 60.0° |
| C10 | C09 | H8 | H9 | 117.3° | 120.0° |
| C09 | C10 | H10 | H11 | 116.6° | 120.0° |
| C09 | C10 | C11 | H12 | 137.8° | 60.0° |
| C09 | C10 | C11 | H13 | 19.8° | 60.0° |
| C09 | C08 | C07 | H6 | 121.4° | 120.0° |
| C09 | C08 | C07 | H7 | 121.4° | 120.0° |
| C09 | C08 | C07 | C06 | 38.0° | 180.0° |
| C09 | C08 | C07 | H4 | 159.4° | 60.0° |
| C09 | C08 | C07 | H5 | 83.4° | 60.0° |
| C09 | C08 | H6 | H7 | 115.6° | 120.0° |
| C08 | C09 | H8 | H9 | 117.4° | 120.0° |
| C08 | C09 | C10 | H10 | 3.0° | 60.0° |
| C08 | C09 | C10 | H11 | 114.8° | 60.0° |
| C08 | C07 | C06 | C01 | 76.8° | 90.0° |
| C08 | C07 | C06 | H4 | 121.4° | 120.0° |
| C08 | C07 | C06 | H5 | 121.4° | 120.0° |
| C08 | C07 | C06 | C05 | 107.5° | 90.1° |
| C08 | C07 | H4 | H5 | 115.5° | 120.0° |
| C07 | C08 | H6 | H7 | 115.6° | 120.0° |
| C07 | C08 | C09 | H8 | 28.6° | 60.0° |
| C07 | C08 | C09 | H9 | 89.7° | 60.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.7° |
| C19 | C18 | C17 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.9° | 0.6° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | H18 | 179.8° | 180.0° |
| C18 | C19 | C20 | H21 | 179.1° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.2° |
| C19 | C20 | C15 | H21 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.3° | 0.5° |
| C19 | C20 | C15 | O14 | 179.6° | 179.7° |
| C20 | C19 | C18 | H19 | 179.4° | 179.7° |
| C18 | C17 | C16 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.8° | 0.1° |
| C18 | C17 | C16 | BR1 | 179.5° | 179.9° |
| C17 | C18 | C19 | H20 | 179.4° | 180.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | C07 | 175.8° | 179.9° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C01 | C02 | C03 | O14 | 178.5° | 180.0° |
| C01 | C02 | C03 | C04 | 0.7° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C07 | C05 | 175.7° | 179.9° |
| C01 | C06 | C05 | C04 | 0.4° | 0.1° |
| C06 | C01 | C02 | H2 | 179.7° | 180.0° |
| C01 | C06 | C05 | H3 | 179.6° | 179.9° |
| C01 | C06 | C07 | H4 | 44.6° | 150.0° |
| C01 | C06 | C07 | H5 | 161.8° | 30.0° |
| C20 | C15 | C16 | C17 | 0.5° | 0.2° |
| C20 | C15 | C16 | O14 | 179.9° | 179.8° |
| C20 | C15 | C16 | BR1 | 179.7° | 179.8° |
| C20 | C15 | O14 | C03 | 2.9° | 5.6° |
| C15 | C20 | C19 | H20 | 179.1° | 179.7° |
| C02 | C03 | O14 | C15 | 100.8° | 99.1° |
| C02 | C03 | O14 | C04 | 177.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C02 | C03 | C04 | O13 | 179.7° | 180.0° |
| C03 | C02 | C01 | H1 | 179.7° | 179.7° |
| C07 | C06 | C05 | C04 | 176.0° | 180.0° |
| C07 | C06 | C01 | H1 | 4.2° | 0.3° |
| C07 | C06 | C05 | H3 | 4.0° | 0.1° |
| C06 | C07 | H4 | H5 | 115.5° | 120.0° |
| C06 | C07 | C08 | H6 | 83.4° | 59.9° |
| C06 | C07 | C08 | H7 | 159.4° | 60.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C06 | C05 | C04 | H3 | 180.0° | 179.9° |
| C06 | C05 | C04 | O13 | 179.1° | 179.9° |
| C05 | C06 | C01 | H1 | 179.7° | 179.7° |
| C05 | C06 | C07 | H4 | 131.1° | 29.9° |
| C05 | C06 | C07 | H5 | 13.9° | 149.9° |
| C17 | C16 | C15 | BR1 | 179.7° | 180.0° |
| C17 | C16 | C15 | O14 | 179.6° | 180.0° |
| C16 | C17 | C18 | H19 | 179.8° | 180.0° |
| C16 | C15 | O14 | C03 | 177.2° | 174.1° |
| C15 | C16 | C17 | H18 | 179.2° | 180.0° |
| C16 | C15 | C20 | H21 | 179.7° | 180.0° |
| O14 | C15 | C16 | BR1 | 0.1° | 0.0° |
| C15 | O14 | C03 | C04 | 81.5° | 80.9° |
| O14 | C15 | C20 | H21 | 0.4° | 0.3° |
| BR1 | C16 | C17 | H18 | 0.5° | 0.0° |
| O14 | C03 | C04 | C05 | 178.3° | 180.0° |
| O14 | C03 | C04 | O13 | 2.5° | 0.0° |
| O14 | C03 | C02 | H2 | 1.5° | 0.0° |
| C03 | C04 | C05 | O13 | 179.1° | 180.0° |
| C04 | C03 | C02 | H2 | 179.3° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | O13 | H17 | 180.0° | 90.0° |
| C05 | C04 | O13 | H17 | 0.8° | 90.0° |
| O13 | C04 | C05 | H3 | 0.8° | 0.1° |
| H1 | C01 | C02 | H2 | 0.3° | 0.3° |
| H4 | C07 | C08 | H6 | 38.0° | 180.0° |
| H4 | C07 | C08 | H7 | 79.2° | 60.0° |
| H5 | C07 | C08 | H6 | 155.3° | 60.0° |
| H5 | C07 | C08 | H7 | 38.0° | 180.0° |
| H6 | C08 | C09 | H8 | 150.0° | 180.0° |
| H6 | C08 | C09 | H9 | 31.7° | 60.1° |
| H7 | C08 | C09 | H8 | 92.8° | 60.0° |
| H7 | C08 | C09 | H9 | 148.9° | 180.0° |
| H8 | C09 | C10 | H10 | 123.9° | 180.0° |
| H8 | C09 | C10 | H11 | 6.1° | 60.0° |
| H9 | C09 | C10 | H10 | 117.8° | 60.0° |
| H9 | C09 | C10 | H11 | 124.4° | 179.9° |
| H10 | C10 | C11 | H12 | 101.0° | 180.0° |
| H10 | C10 | C11 | H13 | 140.9° | 59.9° |
| H11 | C10 | C11 | H12 | 16.8° | 59.9° |
| H11 | C10 | C11 | H13 | 101.3° | 180.0° |
| H12 | C11 | C12 | H14 | 59.0° | 60.0° |
| H12 | C11 | C12 | H15 | 61.0° | 180.0° |
| H12 | C11 | C12 | H16 | 179.0° | 60.0° |
| H13 | C11 | C12 | H14 | 59.0° | 60.0° |
| H13 | C11 | C12 | H15 | 179.0° | 60.0° |
| H13 | C11 | C12 | H16 | 61.0° | 179.9° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H18 | C17 | C18 | H19 | 0.1° | 0.1° |
| H19 | C18 | C19 | H20 | 0.6° | 0.1° |
| H20 | C19 | C20 | H21 | 0.9° | 0.3° |
