2YK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O2 | sing | 1.43Å | 1.39Å | |
| S | C10 | sing | 1.76Å | 1.81Å | |
| S | C7 | sing | 1.76Å | 1.83Å | |
| C11 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.47Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| O2 | C12 | sing | 1.36Å | 1.40Å | |
| C10 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.33Å | Aromatic |
| C15 | O1 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.44Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| N5 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| O1 | C16 | sing | 1.43Å | 1.43Å | |
| N4 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C5 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | doub | 1.37Å | 1.43Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O2 | C12 | 126.2° | 117.0° |
| O2 | C17 | H8 | 109.5° | 109.4° |
| O2 | C17 | H9 | 109.5° | 109.5° |
| O2 | C17 | H10 | 109.5° | 109.5° |
| C10 | S | C7 | 108.9° | 103.0° |
| S | C10 | C11 | 119.5° | 120.1° |
| S | C10 | C15 | 123.9° | 120.1° |
| S | C7 | C8 | 124.7° | 119.6° |
| S | C7 | N6 | 114.0° | 119.6° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C11 | C10 | C15 | 116.6° | 119.8° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | O2 | 133.1° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H11 | 120.1° | 120.1° |
| C7 | C8 | C9 | 120.7° | 120.2° |
| C8 | C7 | N6 | 121.3° | 120.8° |
| C7 | C8 | H4 | 119.6° | 119.9° |
| C8 | C9 | C6 | 117.6° | 119.1° |
| C8 | C9 | H2 | 121.2° | 120.4° |
| C9 | C8 | H4 | 119.7° | 119.9° |
| O2 | C12 | C13 | 106.6° | 119.9° |
| C10 | C15 | O1 | 122.5° | 120.0° |
| C10 | C15 | C14 | 121.3° | 120.0° |
| C7 | N6 | N5 | 118.3° | 120.4° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C12 | C13 | H3 | 119.4° | 120.0° |
| C9 | C6 | N5 | 116.2° | 119.3° |
| C9 | C6 | N4 | 135.9° | 133.7° |
| C6 | C9 | H2 | 121.2° | 120.5° |
| N6 | N5 | C6 | 125.8° | 120.1° |
| N6 | N5 | C5 | 127.5° | 133.9° |
| O1 | C15 | C14 | 116.1° | 120.0° |
| C15 | O1 | C16 | 114.5° | 117.0° |
| C15 | C14 | C13 | 120.6° | 120.0° |
| C15 | C14 | H12 | 119.7° | 120.0° |
| C14 | C13 | H3 | 119.4° | 119.9° |
| C13 | C14 | H12 | 119.7° | 120.0° |
| N5 | C6 | N4 | 107.8° | 107.0° |
| C6 | N5 | C5 | 106.6° | 106.0° |
| C6 | N4 | N3 | 108.0° | 109.6° |
| N5 | C5 | N3 | 106.7° | 107.3° |
| N5 | C5 | C3 | 124.4° | 126.4° |
| O1 | C16 | H5 | 109.5° | 109.5° |
| O1 | C16 | H6 | 109.5° | 109.5° |
| O1 | C16 | H7 | 109.5° | 109.5° |
| N4 | N3 | C5 | 110.8° | 110.1° |
| N3 | C5 | C3 | 128.9° | 126.4° |
| C5 | C3 | C2 | 130.0° | 126.3° |
| C5 | C3 | C4 | 123.4° | 126.2° |
| C3 | C2 | N1 | 104.3° | 107.6° |
| C2 | C3 | C4 | 106.6° | 107.5° |
| C3 | C2 | H13 | 127.8° | 126.2° |
| C2 | N1 | C1 | 127.4° | 125.8° |
| C2 | N1 | N2 | 112.8° | 108.3° |
| N1 | C2 | H13 | 127.9° | 126.2° |
| C3 | C4 | N2 | 110.3° | 108.1° |
| C3 | C4 | H1 | 124.9° | 126.0° |
| C1 | N1 | N2 | 119.8° | 125.9° |
| N1 | C1 | H14 | 109.5° | 109.5° |
| N1 | C1 | H15 | 109.5° | 109.4° |
| N1 | C1 | H16 | 109.4° | 109.5° |
| N1 | N2 | C4 | 106.0° | 108.6° |
| N2 | C4 | H1 | 124.8° | 125.9° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H7 | 109.4° | 109.5° |
| H6 | C16 | H7 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O2 | C12 | C11 | 3.1° | 180.0° |
| C17 | O2 | C12 | C13 | 176.3° | 0.0° |
| O2 | C17 | H8 | H9 | 120.0° | 120.0° |
| O2 | C17 | H8 | H10 | 120.0° | 120.0° |
| O2 | C17 | H9 | H10 | 120.0° | 120.0° |
| S | C10 | C11 | C15 | 178.7° | 179.7° |
| S | C10 | C11 | C12 | 176.3° | 180.0° |
| C10 | S | C7 | C8 | 177.4° | 104.5° |
| C10 | S | C7 | N6 | 2.1° | 75.4° |
| S | C10 | C15 | O1 | 6.5° | 0.2° |
| S | C10 | C15 | C14 | 176.4° | 179.7° |
| S | C10 | C11 | H11 | 3.7° | 0.0° |
| C7 | S | C10 | C11 | 118.5° | 5.7° |
| S | C7 | C8 | N6 | 179.4° | 179.9° |
| S | C7 | C8 | C9 | 179.7° | 179.9° |
| C7 | S | C10 | C15 | 60.1° | 174.6° |
| S | C7 | N6 | N5 | 179.1° | 180.0° |
| S | C7 | C8 | H4 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O2 | 178.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C15 | O1 | 174.8° | 180.0° |
| C11 | C10 | C15 | C14 | 2.3° | 0.5° |
| C11 | C12 | O2 | C13 | 179.4° | 180.0° |
| C12 | C11 | C10 | C15 | 2.4° | 0.3° |
| C11 | C12 | C13 | C14 | 1.5° | 0.0° |
| C11 | C12 | C13 | H3 | 178.5° | 179.7° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C6 | 0.1° | 0.0° |
| C8 | C7 | N6 | N5 | 0.4° | 0.2° |
| C7 | C8 | C9 | H2 | 179.9° | 180.0° |
| C9 | C8 | C7 | N6 | 0.3° | 0.1° |
| C8 | C9 | C6 | H2 | 180.0° | 180.0° |
| C8 | C9 | C6 | N5 | 0.7° | 0.0° |
| C8 | C9 | C6 | N4 | 179.6° | 180.0° |
| O2 | C12 | C13 | C14 | 179.0° | 180.0° |
| O2 | C12 | C13 | H3 | 1.0° | 0.3° |
| C12 | O2 | C17 | H8 | 180.0° | 60.0° |
| C12 | O2 | C17 | H9 | 60.0° | 60.0° |
| C12 | O2 | C17 | H10 | 60.0° | 180.0° |
| O2 | C12 | C11 | H11 | 1.3° | 0.0° |
| C10 | C15 | O1 | C14 | 177.2° | 179.5° |
| C10 | C15 | C14 | C13 | 0.3° | 0.5° |
| C10 | C15 | O1 | C16 | 166.7° | 179.5° |
| C15 | C10 | C11 | H11 | 177.6° | 179.8° |
| C10 | C15 | C14 | H12 | 179.7° | 179.5° |
| C7 | N6 | N5 | C6 | 1.3° | 0.1° |
| C7 | N6 | N5 | C5 | 178.2° | 179.9° |
| N6 | C7 | C8 | H4 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 1.7° | 0.3° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| C12 | C13 | C14 | H12 | 178.4° | 179.7° |
| C9 | C6 | N5 | N6 | 1.5° | 0.0° |
| C9 | C6 | N5 | N4 | 179.7° | 180.0° |
| C9 | C6 | N5 | C5 | 178.1° | 180.0° |
| C9 | C6 | N4 | N3 | 178.8° | 180.0° |
| C6 | C9 | C8 | H4 | 179.9° | 180.0° |
| N6 | N5 | C6 | C5 | 179.6° | 180.0° |
| N6 | N5 | C6 | N4 | 178.7° | 179.9° |
| N6 | N5 | C5 | N3 | 178.6° | 179.9° |
| N6 | N5 | C5 | C3 | 1.4° | 0.0° |
| O1 | C15 | C14 | C13 | 177.0° | 180.0° |
| C15 | O1 | C16 | H5 | 180.0° | 60.0° |
| C15 | O1 | C16 | H6 | 60.0° | 180.0° |
| C15 | O1 | C16 | H7 | 60.0° | 60.0° |
| O1 | C15 | C14 | H12 | 3.0° | 0.1° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C15 | O1 | C16 | 16.0° | 0.0° |
| C15 | C14 | C13 | H3 | 178.3° | 179.9° |
| N5 | C6 | N4 | N3 | 0.8° | 0.1° |
| C6 | N5 | C5 | N3 | 1.8° | 0.0° |
| C6 | N5 | C5 | C3 | 178.2° | 180.0° |
| N5 | C6 | C9 | H2 | 179.2° | 180.0° |
| N4 | C6 | N5 | C5 | 1.6° | 0.0° |
| C6 | N4 | N3 | C5 | 0.3° | 0.0° |
| N4 | C6 | C9 | H2 | 0.4° | 0.0° |
| N5 | C5 | N3 | N4 | 1.3° | 0.0° |
| N5 | C5 | N3 | C3 | 180.0° | 180.0° |
| N5 | C5 | C3 | C2 | 10.1° | 164.5° |
| N5 | C5 | C3 | C4 | 167.6° | 15.6° |
| O1 | C16 | H5 | H6 | 120.0° | 120.0° |
| O1 | C16 | H5 | H7 | 120.0° | 120.0° |
| O1 | C16 | H6 | H7 | 120.0° | 120.0° |
| N4 | N3 | C5 | C3 | 178.7° | 180.0° |
| N3 | C5 | C3 | C2 | 169.9° | 15.5° |
| N3 | C5 | C3 | C4 | 12.4° | 164.4° |
| C5 | C3 | C2 | C4 | 178.1° | 179.9° |
| C5 | C3 | C2 | N1 | 179.6° | 179.7° |
| C5 | C3 | C4 | N2 | 179.4° | 180.0° |
| C5 | C3 | C4 | H1 | 0.6° | 0.2° |
| C5 | C3 | C2 | H13 | 0.5° | 0.1° |
| C3 | C2 | N1 | H13 | 180.0° | 179.6° |
| C3 | C2 | N1 | C1 | 177.0° | 180.0° |
| C3 | C2 | N1 | N2 | 1.4° | 0.5° |
| C2 | C3 | C4 | N2 | 1.2° | 0.1° |
| C2 | C3 | C4 | H1 | 178.8° | 179.7° |
| N1 | C2 | C3 | C4 | 1.5° | 0.4° |
| C2 | N1 | C1 | N2 | 178.4° | 179.5° |
| C2 | N1 | N2 | C4 | 0.8° | 0.4° |
| C2 | N1 | C1 | H14 | 178.4° | 90.1° |
| C2 | N1 | C1 | H15 | 61.6° | 150.0° |
| C2 | N1 | C1 | H16 | 58.4° | 30.0° |
| C3 | C4 | N2 | N1 | 0.3° | 0.2° |
| C3 | C4 | N2 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | H13 | 178.5° | 180.0° |
| C1 | N1 | N2 | C4 | 177.9° | 180.0° |
| C1 | N1 | C2 | H13 | 2.9° | 0.4° |
| N1 | C1 | H14 | H15 | 120.0° | 119.9° |
| N1 | C1 | H14 | H16 | 120.0° | 120.1° |
| N1 | C1 | H15 | H16 | 120.0° | 120.0° |
| N1 | N2 | C4 | H1 | 179.7° | 180.0° |
| N2 | N1 | C2 | H13 | 178.6° | 179.9° |
| N2 | N1 | C1 | H14 | 0.0° | 90.5° |
| N2 | N1 | C1 | H15 | 120.0° | 29.5° |
| N2 | N1 | C1 | H16 | 120.0° | 149.5° |
| H2 | C9 | C8 | H4 | 0.1° | 0.0° |
| H3 | C13 | C14 | H12 | 1.6° | 0.0° |
| H5 | C16 | H6 | H7 | 119.9° | 120.0° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
