TK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S34 | sing | 1.81Å | 1.79Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | N26 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C12 | C23 | sing | 1.51Å | 1.52Å | |
| C13 | C24 | sing | 1.51Å | 1.53Å | |
| C14 | C18 | sing | 1.51Å | 1.51Å | |
| C14 | N28 | sing | 1.47Å | 1.48Å | |
| C15 | O33 | sing | 1.36Å | 1.37Å | |
| C16 | S34 | sing | 1.76Å | 1.75Å | |
| C17 | C22 | sing | 1.48Å | 1.45Å | Aromatic |
| C17 | N26 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.39Å | Aromatic |
| C19 | N25 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | N27 | sing | 1.35Å | 1.40Å | Aromatic |
| C21 | O33 | sing | 1.36Å | 1.37Å | |
| C22 | N25 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | N27 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | N28 | sing | 1.34Å | 1.37Å | |
| C23 | O29 | doub | 1.21Å | 1.23Å | |
| C24 | N28 | sing | 1.34Å | 1.36Å | |
| C24 | O30 | doub | 1.21Å | 1.20Å | |
| O31 | S34 | doub | 1.42Å | 1.47Å | |
| O32 | S34 | doub | 1.42Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S34 | C16 | 101.4° | 104.4° |
| C1 | S34 | O31 | 113.1° | 110.5° |
| C1 | S34 | O32 | 105.6° | 110.6° |
| S34 | C1 | H1 | 109.5° | 109.5° |
| S34 | C1 | H1A | 109.5° | 109.4° |
| S34 | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C4 | 120.2° | 118.5° |
| C2 | C3 | C9 | 117.7° | 119.4° |
| C3 | C2 | H2 | 119.9° | 120.8° |
| C2 | C3 | H3 | 121.2° | 120.3° |
| C2 | C4 | C17 | 117.9° | 119.1° |
| C4 | C2 | H2 | 119.9° | 120.8° |
| C2 | C4 | H4 | 121.0° | 120.4° |
| C3 | C9 | N26 | 123.8° | 120.9° |
| C9 | C3 | H3 | 121.1° | 120.3° |
| C3 | C9 | H9 | 118.1° | 119.6° |
| C4 | C17 | C22 | 122.5° | 119.7° |
| C4 | C17 | N26 | 123.3° | 120.5° |
| C17 | C4 | H4 | 121.0° | 120.5° |
| C7 | C5 | C15 | 118.2° | 120.0° |
| C5 | C7 | C16 | 118.8° | 120.0° |
| C7 | C5 | H5 | 120.9° | 120.0° |
| C5 | C7 | H7 | 120.6° | 120.0° |
| C5 | C15 | C6 | 122.9° | 119.9° |
| C5 | C15 | O33 | 120.4° | 120.1° |
| C15 | C5 | H5 | 120.9° | 120.0° |
| C8 | C6 | C15 | 119.4° | 119.9° |
| C6 | C8 | C16 | 116.1° | 120.0° |
| C8 | C6 | H6 | 120.3° | 120.1° |
| C6 | C8 | H8 | 121.9° | 119.9° |
| C6 | C15 | O33 | 116.6° | 120.1° |
| C15 | C6 | H6 | 120.3° | 120.0° |
| C7 | C16 | C8 | 124.6° | 120.1° |
| C7 | C16 | S34 | 116.7° | 120.0° |
| C16 | C7 | H7 | 120.6° | 120.0° |
| C8 | C16 | S34 | 118.7° | 119.9° |
| C16 | C8 | H8 | 121.9° | 120.0° |
| C9 | N26 | C17 | 117.0° | 121.7° |
| N26 | C9 | H9 | 118.1° | 119.6° |
| C18 | C10 | C19 | 116.8° | 119.9° |
| C10 | C18 | C14 | 116.8° | 119.8° |
| C10 | C18 | C21 | 119.6° | 120.4° |
| C18 | C10 | H10 | 121.6° | 120.0° |
| C10 | C19 | C20 | 125.0° | 120.0° |
| C10 | C19 | N25 | 130.1° | 133.8° |
| C19 | C10 | H10 | 121.6° | 120.0° |
| C20 | C11 | C21 | 117.1° | 119.7° |
| C11 | C20 | C19 | 117.8° | 119.5° |
| C11 | C20 | N27 | 132.3° | 133.3° |
| C20 | C11 | H11 | 121.4° | 120.1° |
| C11 | C21 | C18 | 123.6° | 120.5° |
| C11 | C21 | O33 | 115.5° | 119.8° |
| C21 | C11 | H11 | 121.5° | 120.2° |
| C13 | C12 | C23 | 105.5° | 103.5° |
| C12 | C13 | C24 | 101.9° | 103.5° |
| C13 | C12 | H12 | 110.8° | 110.6° |
| C13 | C12 | H12A | 111.6° | 110.6° |
| C12 | C13 | H13 | 112.1° | 110.6° |
| C12 | C13 | H13A | 113.7° | 110.6° |
| C12 | C23 | N28 | 109.2° | 109.2° |
| C12 | C23 | O29 | 125.4° | 125.4° |
| C23 | C12 | H12 | 110.8° | 110.6° |
| C23 | C12 | H12A | 111.7° | 110.7° |
| C13 | C24 | N28 | 111.5° | 109.2° |
| C13 | C24 | O30 | 126.9° | 125.4° |
| C24 | C13 | H13 | 112.1° | 110.7° |
| C24 | C13 | H13A | 113.7° | 110.6° |
| C18 | C14 | N28 | 115.1° | 109.5° |
| C14 | C18 | C21 | 123.6° | 119.8° |
| C18 | C14 | H14 | 107.7° | 109.5° |
| C18 | C14 | H14A | 106.4° | 109.5° |
| C14 | N28 | C23 | 122.8° | 122.8° |
| C14 | N28 | C24 | 120.5° | 122.8° |
| N28 | C14 | H14 | 107.6° | 109.5° |
| N28 | C14 | H14A | 106.3° | 109.5° |
| C15 | O33 | C21 | 121.1° | 118.0° |
| C16 | S34 | O31 | 103.3° | 104.3° |
| C16 | S34 | O32 | 109.7° | 104.3° |
| C22 | C17 | N26 | 114.0° | 119.8° |
| C17 | C22 | N25 | 122.9° | 125.1° |
| C17 | C22 | N27 | 126.5° | 125.1° |
| C18 | C21 | O33 | 120.8° | 119.7° |
| C20 | C19 | N25 | 104.9° | 106.1° |
| C19 | C20 | N27 | 109.9° | 107.2° |
| C19 | N25 | C22 | 108.4° | 107.2° |
| C19 | N25 | HN25 | 125.8° | 126.4° |
| C20 | N27 | C22 | 106.3° | 109.7° |
| N25 | C22 | N27 | 110.5° | 109.8° |
| C22 | N25 | HN25 | 125.8° | 126.4° |
| N28 | C23 | O29 | 125.4° | 125.4° |
| C23 | N28 | C24 | 111.6° | 114.5° |
| N28 | C24 | O30 | 121.5° | 125.4° |
| O31 | S34 | O32 | 121.9° | 121.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H12 | C12 | H12A | 106.5° | 110.6° |
| H13 | C13 | H13A | 103.8° | 110.7° |
| H14 | C14 | H14A | 114.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S34 | C16 | C7 | 54.2° | 90.0° |
| C1 | S34 | C16 | C8 | 126.1° | 90.1° |
| C1 | S34 | C16 | O31 | 117.3° | 116.0° |
| C1 | S34 | C16 | O32 | 111.3° | 116.1° |
| C1 | S34 | O31 | O32 | 127.5° | 131.6° |
| S34 | C1 | H1 | H1A | 120.0° | 120.0° |
| S34 | C1 | H1 | H1B | 120.0° | 120.1° |
| S34 | C1 | H1A | H1B | 120.0° | 120.0° |
| C3 | C2 | C4 | H2 | 180.0° | 179.8° |
| C2 | C3 | C9 | H3 | 180.0° | 179.9° |
| C3 | C2 | C4 | C17 | 0.9° | 0.0° |
| C2 | C3 | C9 | N26 | 1.2° | 0.1° |
| C3 | C2 | C4 | H4 | 179.1° | 180.0° |
| C2 | C3 | C9 | H9 | 178.8° | 180.0° |
| C4 | C2 | C3 | C9 | 0.6° | 0.1° |
| C2 | C4 | C17 | H4 | 180.0° | 180.0° |
| C2 | C4 | C17 | C22 | 176.8° | 180.0° |
| C2 | C4 | C17 | N26 | 0.6° | 0.0° |
| C4 | C2 | C3 | H3 | 179.3° | 179.9° |
| C3 | C9 | N26 | H9 | 180.0° | 179.9° |
| C3 | C9 | N26 | C17 | 2.7° | 0.1° |
| C9 | C3 | C2 | H2 | 179.3° | 179.7° |
| C4 | C17 | N26 | C9 | 2.4° | 0.0° |
| C4 | C17 | C22 | N26 | 176.5° | 180.0° |
| C4 | C17 | C22 | N25 | 170.9° | 180.0° |
| C4 | C17 | C22 | N27 | 12.4° | 0.0° |
| C17 | C4 | C2 | H2 | 179.1° | 179.8° |
| C7 | C5 | C15 | H5 | 180.0° | 179.6° |
| C7 | C5 | C15 | C6 | 0.6° | 0.1° |
| C5 | C7 | C16 | H7 | 180.0° | 180.0° |
| C5 | C7 | C16 | C8 | 0.5° | 0.1° |
| C7 | C5 | C15 | O33 | 178.0° | 180.0° |
| C5 | C7 | C16 | S34 | 179.9° | 180.0° |
| C5 | C15 | C6 | C8 | 0.2° | 0.1° |
| C5 | C15 | C6 | O33 | 177.5° | 179.9° |
| C15 | C5 | C7 | C16 | 0.3° | 0.0° |
| C5 | C15 | O33 | C21 | 7.3° | 67.7° |
| C5 | C15 | C6 | H6 | 179.8° | 180.0° |
| C15 | C5 | C7 | H7 | 179.7° | 180.0° |
| C8 | C6 | C15 | H6 | 180.0° | 179.9° |
| C6 | C8 | C16 | C7 | 0.9° | 0.1° |
| C6 | C8 | C16 | H8 | 180.0° | 179.9° |
| C8 | C6 | C15 | O33 | 177.7° | 180.0° |
| C6 | C8 | C16 | S34 | 179.5° | 180.0° |
| C15 | C6 | C8 | C16 | 0.5° | 0.0° |
| C6 | C15 | O33 | C21 | 170.2° | 112.1° |
| C6 | C15 | C5 | H5 | 179.4° | 179.8° |
| C15 | C6 | C8 | H8 | 179.5° | 179.9° |
| C7 | C16 | C8 | S34 | 179.6° | 179.9° |
| C7 | C16 | S34 | O31 | 171.5° | 26.0° |
| C7 | C16 | S34 | O32 | 57.1° | 153.9° |
| C16 | C7 | C5 | H5 | 179.7° | 179.7° |
| C7 | C16 | C8 | H8 | 179.1° | 180.0° |
| C8 | C16 | S34 | O31 | 8.8° | 153.9° |
| C8 | C16 | S34 | O32 | 122.6° | 26.0° |
| C16 | C8 | C6 | H6 | 179.5° | 179.9° |
| C8 | C16 | C7 | H7 | 179.5° | 179.9° |
| C9 | N26 | C17 | C22 | 178.8° | 180.0° |
| N26 | C9 | C3 | H3 | 178.8° | 180.0° |
| C18 | C10 | C19 | H10 | 180.0° | 179.7° |
| C10 | C18 | C21 | C11 | 2.1° | 0.0° |
| C10 | C18 | C14 | C21 | 179.8° | 180.0° |
| C10 | C18 | C14 | N28 | 34.2° | 100.0° |
| C18 | C10 | C19 | C20 | 1.3° | 0.0° |
| C18 | C10 | C19 | N25 | 179.4° | 180.0° |
| C10 | C18 | C21 | O33 | 178.2° | 180.0° |
| C10 | C18 | C14 | H14 | 85.8° | 20.0° |
| C10 | C18 | C14 | H14A | 151.7° | 140.0° |
| C10 | C19 | C20 | C11 | 0.4° | 0.0° |
| C19 | C10 | C18 | C14 | 179.7° | 180.0° |
| C19 | C10 | C18 | C21 | 0.1° | 0.0° |
| C10 | C19 | C20 | N25 | 179.4° | 180.0° |
| C10 | C19 | C20 | N27 | 178.3° | 180.0° |
| C10 | C19 | N25 | C22 | 178.7° | 180.0° |
| C10 | C19 | N25 | HN25 | 1.3° | 0.1° |
| C20 | C11 | C21 | H11 | 180.0° | 180.0° |
| C20 | C11 | C21 | C18 | 3.0° | 0.0° |
| C11 | C20 | C19 | N27 | 178.7° | 180.0° |
| C11 | C20 | C19 | N25 | 179.9° | 180.0° |
| C20 | C11 | C21 | O33 | 179.3° | 180.0° |
| C11 | C20 | N27 | C22 | 179.7° | 180.0° |
| C11 | C21 | C18 | C14 | 178.1° | 180.0° |
| C11 | C21 | O33 | C15 | 111.7° | 6.2° |
| C11 | C21 | C18 | O33 | 176.1° | 180.0° |
| C21 | C11 | C20 | C19 | 1.7° | 0.0° |
| C21 | C11 | C20 | N27 | 180.0° | 180.0° |
| C13 | C12 | C23 | H12 | 120.0° | 118.5° |
| C13 | C12 | C23 | H12A | 121.5° | 118.5° |
| C12 | C13 | C24 | H13 | 120.0° | 118.5° |
| C12 | C13 | C24 | H13A | 122.7° | 118.5° |
| C13 | C12 | C23 | N28 | 3.1° | 0.1° |
| C13 | C12 | C23 | O29 | 176.4° | 180.0° |
| C12 | C13 | C24 | N28 | 3.8° | 0.1° |
| C12 | C13 | C24 | O30 | 171.9° | 180.0° |
| C13 | C12 | H12 | H12A | 121.6° | 122.9° |
| C12 | C13 | H13 | H13A | 123.1° | 122.9° |
| C23 | C12 | C13 | C24 | 0.3° | 0.0° |
| C12 | C23 | N28 | C14 | 160.7° | 180.0° |
| C12 | C23 | N28 | O29 | 179.6° | 179.9° |
| C12 | C23 | N28 | C24 | 5.8° | 0.1° |
| C23 | C12 | H12 | H12A | 121.6° | 123.0° |
| C23 | C12 | C13 | H13 | 119.7° | 118.6° |
| C23 | C12 | C13 | H13A | 123.0° | 118.5° |
| C13 | C24 | N28 | C14 | 161.7° | 180.0° |
| C13 | C24 | N28 | C23 | 6.2° | 0.1° |
| C13 | C24 | N28 | O30 | 175.9° | 179.9° |
| C24 | C13 | C12 | H12 | 119.7° | 118.5° |
| C24 | C13 | C12 | H12A | 121.8° | 118.6° |
| C24 | C13 | H13 | H13A | 123.1° | 123.0° |
| C18 | C14 | N28 | H14 | 120.0° | 120.0° |
| C18 | C14 | N28 | H14A | 117.5° | 120.0° |
| C14 | C18 | C21 | O33 | 2.0° | 0.0° |
| C18 | C14 | N28 | C23 | 100.8° | 90.1° |
| C18 | C14 | N28 | C24 | 106.4° | 90.0° |
| C14 | C18 | C10 | H10 | 0.3° | 0.3° |
| C18 | C14 | H14 | H14A | 117.7° | 120.0° |
| N28 | C14 | C18 | C21 | 145.9° | 80.0° |
| C14 | N28 | C23 | C24 | 154.9° | 179.9° |
| C14 | N28 | C23 | O29 | 18.9° | 0.1° |
| C14 | N28 | C24 | O30 | 14.2° | 0.1° |
| N28 | C14 | H14 | H14A | 117.6° | 120.0° |
| C15 | O33 | C21 | C18 | 71.9° | 173.8° |
| O33 | C15 | C5 | H5 | 2.0° | 0.4° |
| O33 | C15 | C6 | H6 | 2.3° | 0.1° |
| C16 | S34 | O31 | O32 | 123.8° | 116.8° |
| C16 | S34 | C1 | H1 | 110.6° | 60.1° |
| C16 | S34 | C1 | H1A | 129.4° | 180.0° |
| C16 | S34 | C1 | H1B | 9.3° | 60.0° |
| S34 | C16 | C7 | H7 | 0.1° | 0.0° |
| S34 | C16 | C8 | H8 | 0.5° | 0.1° |
| C17 | C22 | N25 | C19 | 177.2° | 180.0° |
| C17 | C22 | N27 | C20 | 176.3° | 180.0° |
| C17 | C22 | N25 | N27 | 177.2° | 180.0° |
| C22 | C17 | C4 | H4 | 3.2° | 0.0° |
| C17 | C22 | N25 | HN25 | 2.8° | 0.1° |
| N26 | C17 | C22 | N25 | 12.6° | 0.0° |
| N26 | C17 | C22 | N27 | 164.1° | 180.0° |
| N26 | C17 | C4 | H4 | 179.4° | 180.0° |
| C17 | N26 | C9 | H9 | 177.3° | 180.0° |
| C21 | C18 | C10 | H10 | 179.9° | 179.7° |
| C18 | C21 | C11 | H11 | 177.1° | 180.0° |
| C21 | C18 | C14 | H14 | 94.1° | 160.0° |
| C21 | C18 | C14 | H14A | 28.5° | 40.0° |
| C20 | C19 | N25 | C22 | 0.7° | 0.0° |
| C19 | C20 | N27 | C22 | 1.2° | 0.0° |
| C20 | C19 | C10 | H10 | 178.6° | 179.7° |
| C19 | C20 | C11 | H11 | 178.4° | 180.0° |
| C20 | C19 | N25 | HN25 | 179.3° | 179.9° |
| N25 | C19 | C20 | N27 | 1.1° | 0.0° |
| C19 | N25 | C22 | HN25 | 180.0° | 179.9° |
| C19 | N25 | C22 | N27 | 0.0° | 0.0° |
| N25 | C19 | C10 | H10 | 0.6° | 0.3° |
| C20 | N27 | C22 | N25 | 0.7° | 0.0° |
| N27 | C20 | C11 | H11 | 0.0° | 0.0° |
| O33 | C21 | C11 | H11 | 0.7° | 0.0° |
| N27 | C22 | N25 | HN25 | 180.0° | 179.9° |
| C23 | N28 | C24 | O30 | 169.8° | 180.0° |
| N28 | C23 | C12 | H12 | 123.2° | 118.6° |
| N28 | C23 | C12 | H12A | 118.3° | 118.5° |
| C23 | N28 | C14 | H14 | 19.2° | 29.9° |
| C23 | N28 | C14 | H14A | 141.7° | 149.9° |
| O29 | C23 | N28 | C24 | 173.8° | 180.0° |
| O29 | C23 | C12 | H12 | 56.4° | 61.5° |
| O29 | C23 | C12 | H12A | 62.1° | 61.5° |
| N28 | C24 | C13 | H13 | 116.2° | 118.5° |
| N28 | C24 | C13 | H13A | 126.5° | 118.5° |
| C24 | N28 | C14 | H14 | 133.5° | 150.0° |
| C24 | N28 | C14 | H14A | 11.1° | 30.0° |
| O30 | C24 | C13 | H13 | 68.1° | 61.4° |
| O30 | C24 | C13 | H13A | 49.2° | 61.6° |
| O31 | S34 | C1 | H1 | 0.7° | 171.6° |
| O31 | S34 | C1 | H1A | 120.7° | 68.4° |
| O31 | S34 | C1 | H1B | 119.3° | 51.6° |
| O32 | S34 | C1 | H1 | 134.9° | 51.6° |
| O32 | S34 | C1 | H1A | 15.0° | 68.4° |
| O32 | S34 | C1 | H1B | 105.1° | 171.6° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H2 | C2 | C3 | H3 | 0.7° | 0.2° |
| H2 | C2 | C4 | H4 | 0.9° | 0.3° |
| H3 | C3 | C9 | H9 | 1.2° | 0.1° |
| H5 | C5 | C7 | H7 | 0.3° | 0.3° |
| H6 | C6 | C8 | H8 | 0.5° | 0.0° |
| H12 | C12 | C13 | H13 | 120.3° | 122.9° |
| H12 | C12 | C13 | H13A | 3.0° | 0.0° |
| H12A | C12 | C13 | H13 | 1.8° | 0.0° |
| H12A | C12 | C13 | H13A | 115.5° | 122.9° |
