3TK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.37Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C11 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.39Å | 1.38Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C3 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | S | sing | 1.71Å | 1.74Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.75Å | |
| C11 | S1 | sing | 1.81Å | 1.80Å | |
| C2 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.46Å | |
| C16 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.5° | 120.0° |
| N | C | C11 | 114.9° | 120.0° |
| C | N | C1 | 123.9° | 120.0° |
| C | N | HN | 118.1° | 119.9° |
| O | C | C11 | 121.6° | 120.0° |
| C | C11 | S1 | 137.4° | 109.4° |
| C | C11 | H11 | 102.1° | 109.5° |
| C | C11 | H11A | 102.1° | 109.4° |
| C1 | N | HN | 118.1° | 120.0° |
| N | C1 | S | 124.4° | 125.0° |
| N | C1 | N1 | 120.2° | 124.9° |
| C3 | S | C1 | 89.0° | 90.4° |
| S | C3 | C2 | 109.0° | 108.0° |
| S | C3 | C4 | 122.5° | 126.0° |
| S | C1 | N1 | 115.4° | 110.1° |
| C1 | N1 | C2 | 109.4° | 116.9° |
| N1 | C2 | C3 | 117.2° | 114.6° |
| N1 | C2 | H2 | 121.4° | 122.7° |
| C12 | S1 | C11 | 101.0° | 100.0° |
| S1 | C12 | N2 | 119.3° | 119.2° |
| S1 | C12 | N3 | 112.8° | 119.2° |
| S1 | C11 | H11 | 102.1° | 109.5° |
| S1 | C11 | H11A | 102.1° | 109.5° |
| C3 | C2 | H2 | 121.4° | 122.7° |
| C2 | C3 | C4 | 128.4° | 126.0° |
| C13 | N2 | C12 | 115.5° | 120.7° |
| N2 | C13 | C14 | 116.6° | 120.4° |
| N2 | C13 | C15 | 121.2° | 119.2° |
| N2 | C12 | N3 | 127.8° | 121.6° |
| C3 | C4 | C5 | 116.4° | 109.5° |
| C3 | C4 | H4 | 107.7° | 109.5° |
| C3 | C4 | H4A | 107.7° | 109.5° |
| C16 | N3 | C12 | 115.5° | 120.7° |
| N3 | C16 | C15 | 121.4° | 119.2° |
| N3 | C16 | C17 | 116.4° | 120.4° |
| C5 | C4 | H4 | 107.7° | 109.5° |
| C5 | C4 | H4A | 107.7° | 109.5° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C10 | 120.8° | 120.0° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| C6 | C5 | C10 | 118.4° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | C10 | C9 | 120.8° | 120.0° |
| C5 | C10 | H10 | 119.6° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| C14 | C13 | C15 | 122.2° | 120.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| C13 | C15 | C16 | 118.5° | 118.6° |
| C13 | C15 | H15 | 120.7° | 120.7° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C16 | C15 | H15 | 120.8° | 120.7° |
| C15 | C16 | C17 | 122.2° | 120.4° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C11 | 179.7° | 179.7° |
| C | N | C1 | HN | 180.0° | 180.0° |
| C | N | C1 | S | 4.5° | 180.0° |
| C | N | C1 | N1 | 178.9° | 0.0° |
| N | C | C11 | S1 | 72.2° | 179.8° |
| N | C | C11 | H11 | 51.2° | 59.7° |
| N | C | C11 | H11A | 164.5° | 60.3° |
| O | C | N | C1 | 12.7° | 0.0° |
| O | C | N | HN | 167.3° | 180.0° |
| O | C | C11 | S1 | 107.6° | 0.0° |
| O | C | C11 | H11 | 129.0° | 120.0° |
| O | C | C11 | H11A | 15.7° | 120.0° |
| C11 | C | N | C1 | 167.1° | 179.7° |
| C11 | C | N | HN | 13.0° | 0.3° |
| C | C11 | S1 | C12 | 70.6° | 180.0° |
| C | C11 | S1 | H11 | 123.4° | 120.0° |
| C | C11 | S1 | H11A | 123.4° | 119.9° |
| C | C11 | H11 | H11A | 107.7° | 120.0° |
| N | C1 | S | C3 | 176.2° | 180.0° |
| N | C1 | S | N1 | 176.8° | 180.0° |
| N | C1 | N1 | C2 | 176.1° | 180.0° |
| HN | N | C1 | S | 175.5° | 0.0° |
| HN | N | C1 | N1 | 1.1° | 180.0° |
| C3 | S | C1 | N1 | 0.5° | 0.0° |
| S | C3 | C2 | N1 | 0.3° | 0.0° |
| S | C3 | C2 | C4 | 179.9° | 179.9° |
| S | C3 | C2 | H2 | 179.7° | 180.0° |
| S | C3 | C4 | C5 | 75.7° | 89.9° |
| S | C3 | C4 | H4 | 45.3° | 30.1° |
| S | C3 | C4 | H4A | 163.3° | 150.1° |
| S | C1 | N1 | C2 | 0.8° | 0.0° |
| C1 | S | C3 | C2 | 0.1° | 0.0° |
| C1 | S | C3 | C4 | 179.8° | 179.9° |
| C1 | N1 | C2 | C3 | 0.7° | 0.0° |
| C1 | N1 | C2 | H2 | 179.3° | 180.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 179.8° | 179.9° |
| S1 | C12 | N2 | C13 | 175.5° | 180.0° |
| S1 | C12 | N2 | N3 | 176.2° | 180.0° |
| S1 | C12 | N3 | C16 | 175.2° | 180.0° |
| C12 | S1 | C11 | H11 | 52.8° | 60.0° |
| C12 | S1 | C11 | H11A | 166.1° | 60.0° |
| C11 | S1 | C12 | N2 | 0.4° | 180.0° |
| C11 | S1 | C12 | N3 | 177.2° | 0.0° |
| S1 | C11 | H11 | H11A | 107.7° | 120.0° |
| C2 | C3 | C4 | C5 | 104.4° | 90.0° |
| C2 | C3 | C4 | H4 | 134.6° | 150.0° |
| C2 | C3 | C4 | H4A | 16.6° | 30.0° |
| H2 | C2 | C3 | C4 | 0.2° | 0.0° |
| C13 | N2 | C12 | N3 | 0.7° | 0.0° |
| N2 | C13 | C14 | C15 | 179.7° | 180.0° |
| N2 | C13 | C14 | H14 | 0.0° | 90.0° |
| N2 | C13 | C14 | H14A | 120.0° | 150.0° |
| N2 | C13 | C14 | H14B | 120.0° | 30.0° |
| N2 | C13 | C15 | C16 | 0.1° | 0.0° |
| N2 | C13 | C15 | H15 | 179.9° | 179.9° |
| N2 | C12 | N3 | C16 | 1.2° | 0.0° |
| C12 | N2 | C13 | C14 | 179.8° | 180.0° |
| C12 | N2 | C13 | C15 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 121.0° | 120.0° |
| C3 | C4 | C5 | H4A | 121.0° | 120.0° |
| C3 | C4 | H4 | H4A | 116.9° | 120.0° |
| C3 | C4 | C5 | C6 | 107.4° | 89.8° |
| C3 | C4 | C5 | C10 | 71.7° | 90.0° |
| N3 | C16 | C15 | C13 | 0.5° | 0.1° |
| N3 | C16 | C15 | C17 | 178.4° | 179.9° |
| N3 | C16 | C15 | H15 | 179.5° | 180.0° |
| N3 | C16 | C17 | H17 | 0.0° | 90.0° |
| N3 | C16 | C17 | H17A | 120.0° | 30.0° |
| N3 | C16 | C17 | H17B | 120.0° | 150.0° |
| C12 | N3 | C16 | C15 | 1.1° | 0.1° |
| C12 | N3 | C16 | C17 | 179.5° | 180.0° |
| C5 | C4 | H4 | H4A | 116.8° | 120.0° |
| C4 | C5 | C6 | C10 | 179.1° | 179.8° |
| C4 | C5 | C6 | C7 | 177.8° | 180.0° |
| C4 | C5 | C6 | H6 | 2.2° | 0.0° |
| C4 | C5 | C10 | C9 | 178.5° | 179.7° |
| C4 | C5 | C10 | H10 | 1.5° | 0.0° |
| H4 | C4 | C5 | C6 | 131.6° | 150.2° |
| H4 | C4 | C5 | C10 | 49.3° | 30.0° |
| H4A | C4 | C5 | C6 | 13.6° | 30.2° |
| H4A | C4 | C5 | C10 | 167.3° | 149.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.5° |
| C6 | C5 | C10 | H10 | 179.4° | 179.8° |
| C10 | C5 | C6 | C7 | 1.3° | 0.2° |
| C10 | C5 | C6 | H6 | 178.7° | 179.8° |
| C5 | C10 | C9 | C8 | 0.3° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C5 | C10 | C9 | H9 | 179.7° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| H6 | C6 | C7 | C8 | 179.0° | 179.9° |
| H6 | C6 | C7 | H7 | 1.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.2° |
| C7 | C8 | C9 | H9 | 179.3° | 179.9° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.6° | 179.8° |
| H8 | C8 | C9 | C10 | 179.3° | 179.8° |
| H8 | C8 | C9 | H9 | 0.7° | 0.1° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 119.9° |
| C13 | C14 | H14A | H14B | 120.0° | 119.9° |
| C14 | C13 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | C15 | H15 | 0.2° | 0.1° |
| C15 | C13 | C14 | H14 | 179.7° | 90.0° |
| C15 | C13 | C14 | H14A | 59.8° | 30.1° |
| C15 | C13 | C14 | H14B | 60.2° | 150.0° |
| C13 | C15 | C16 | H15 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 178.9° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C15 | C16 | C17 | H17 | 178.5° | 90.0° |
| C15 | C16 | C17 | H17A | 58.5° | 150.0° |
| C15 | C16 | C17 | H17B | 61.5° | 30.0° |
| H15 | C15 | C16 | C17 | 1.1° | 0.1° |
| C16 | C17 | H17 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
