K4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.45Å | |
| O02 | C03 | sing | 1.36Å | 1.34Å | |
| C03 | N04 | doub | 1.33Å | 1.32Å | Aromatic |
| C03 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N04 | C05 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.40Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | N06 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.57Å | |
| C07 | N06 | sing | 1.33Å | 1.34Å | Aromatic |
| C07 | N08 | sing | 1.39Å | 1.37Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | S09 | sing | 1.76Å | 1.78Å | |
| S09 | N08 | sing | 1.66Å | 1.72Å | |
| S09 | O11 | doub | 1.42Å | 1.57Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| N08 | H10 | sing | 0.97Å | 1.00Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 120.3° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | N04 | 118.5° | 120.5° |
| O02 | C03 | C19 | 119.4° | 120.5° |
| N04 | C03 | C19 | 122.1° | 119.0° |
| C03 | N04 | C05 | 118.2° | 120.9° |
| C03 | C19 | C07 | 115.1° | 118.3° |
| C03 | C19 | H9 | 122.5° | 120.9° |
| N04 | C05 | N06 | 124.2° | 121.9° |
| N04 | C05 | H4 | 117.9° | 119.0° |
| C19 | C07 | N06 | 122.5° | 119.0° |
| C19 | C07 | N08 | 123.8° | 120.5° |
| C07 | C19 | H9 | 122.4° | 120.8° |
| N16 | C15 | C14 | 119.9° | 120.1° |
| N16 | C15 | C17 | 121.2° | 120.1° |
| C15 | N16 | H11 | 109.5° | 120.0° |
| C15 | N16 | H12 | 109.5° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | C17 | 118.9° | 119.9° |
| C15 | C14 | H6 | 119.9° | 120.1° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H5 | 120.1° | 120.0° |
| C13 | C14 | H6 | 119.9° | 119.9° |
| C15 | C17 | C18 | 120.5° | 119.9° |
| C15 | C17 | H7 | 119.7° | 120.1° |
| C05 | N06 | C07 | 117.7° | 120.8° |
| N06 | C05 | H4 | 117.9° | 119.0° |
| C13 | C12 | C18 | 121.5° | 120.1° |
| C13 | C12 | S09 | 117.4° | 119.9° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| O10 | S09 | C12 | 108.4° | 106.4° |
| O10 | S09 | N08 | 111.6° | 106.4° |
| O10 | S09 | O11 | 120.6° | 123.2° |
| N06 | C07 | N08 | 113.7° | 120.5° |
| C07 | N08 | S09 | 126.9° | 120.0° |
| C07 | N08 | H10 | 105.0° | 120.0° |
| C17 | C18 | C12 | 119.0° | 120.1° |
| C18 | C17 | H7 | 119.7° | 120.0° |
| C17 | C18 | H8 | 120.5° | 120.0° |
| C18 | C12 | S09 | 120.9° | 120.0° |
| C12 | C18 | H8 | 120.5° | 119.9° |
| C12 | S09 | N08 | 101.8° | 107.2° |
| C12 | S09 | O11 | 105.2° | 106.4° |
| N08 | S09 | O11 | 107.4° | 106.4° |
| S09 | N08 | H10 | 105.0° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H11 | N16 | H12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | N04 | 175.5° | 0.1° |
| C01 | O02 | C03 | C19 | 5.1° | 179.7° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.1° |
| O02 | C03 | N04 | C19 | 179.4° | 179.8° |
| O02 | C03 | N04 | C05 | 179.3° | 179.7° |
| O02 | C03 | C19 | C07 | 179.7° | 179.8° |
| C03 | O02 | C01 | H1 | 180.0° | 60.1° |
| C03 | O02 | C01 | H2 | 60.0° | 59.9° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C19 | H9 | 0.3° | 0.2° |
| N04 | C03 | C19 | C07 | 0.3° | 0.1° |
| C03 | N04 | C05 | N06 | 2.5° | 0.1° |
| C03 | N04 | C05 | H4 | 177.5° | 180.0° |
| N04 | C03 | C19 | H9 | 179.7° | 180.0° |
| C19 | C03 | N04 | C05 | 1.3° | 0.1° |
| C03 | C19 | C07 | H9 | 180.0° | 180.0° |
| C03 | C19 | C07 | N06 | 0.5° | 0.0° |
| C03 | C19 | C07 | N08 | 179.8° | 180.0° |
| N04 | C05 | N06 | H4 | 180.0° | 179.9° |
| N04 | C05 | N06 | C07 | 2.6° | 0.1° |
| C19 | C07 | N06 | C05 | 1.6° | 0.1° |
| C19 | C07 | N06 | N08 | 179.7° | 180.0° |
| C19 | C07 | N08 | S09 | 1.8° | 180.0° |
| C19 | C07 | N08 | H10 | 120.5° | 0.0° |
| N16 | C15 | C14 | C17 | 179.9° | 180.0° |
| N16 | C15 | C14 | C13 | 179.9° | 180.0° |
| N16 | C15 | C17 | C18 | 179.9° | 179.9° |
| N16 | C15 | C14 | H6 | 0.1° | 0.0° |
| N16 | C15 | C17 | H7 | 0.1° | 0.0° |
| C15 | N16 | H11 | H12 | 120.0° | 180.0° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C14 | C15 | C17 | C18 | 0.3° | 0.0° |
| C15 | C14 | C13 | H5 | 178.9° | 180.0° |
| C14 | C15 | C17 | H7 | 179.7° | 179.9° |
| C14 | C15 | N16 | H11 | 180.0° | 0.1° |
| C14 | C15 | N16 | H12 | 60.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C18 | 2.5° | 0.0° |
| C14 | C13 | C12 | S09 | 177.5° | 179.7° |
| C15 | C17 | C18 | H7 | 180.0° | 179.9° |
| C15 | C17 | C18 | C12 | 1.6° | 0.1° |
| C17 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C17 | C18 | H8 | 178.5° | 179.7° |
| C17 | C15 | N16 | H11 | 0.2° | 180.0° |
| C17 | C15 | N16 | H12 | 120.1° | 0.0° |
| C05 | N06 | C07 | N08 | 178.7° | 180.0° |
| C13 | C12 | S09 | O10 | 42.6° | 23.8° |
| C13 | C12 | C18 | C17 | 2.7° | 0.1° |
| C13 | C12 | C18 | S09 | 174.9° | 179.7° |
| C13 | C12 | S09 | N08 | 160.4° | 89.7° |
| C13 | C12 | S09 | O11 | 87.6° | 156.7° |
| C12 | C13 | C14 | H6 | 178.9° | 180.0° |
| C13 | C12 | C18 | H8 | 177.3° | 179.7° |
| O10 | S09 | N08 | C07 | 48.4° | 48.5° |
| O10 | S09 | C12 | C18 | 142.3° | 156.4° |
| O10 | S09 | C12 | N08 | 117.8° | 113.6° |
| O10 | S09 | C12 | O11 | 130.3° | 132.9° |
| O10 | S09 | N08 | O11 | 134.3° | 132.9° |
| O10 | S09 | N08 | H10 | 170.7° | 131.5° |
| N06 | C07 | N08 | S09 | 177.9° | 0.0° |
| C07 | N06 | C05 | H4 | 177.4° | 180.0° |
| N06 | C07 | C19 | H9 | 179.5° | 180.0° |
| N06 | C07 | N08 | H10 | 59.7° | 180.0° |
| C07 | N08 | S09 | C12 | 67.0° | 65.0° |
| C07 | N08 | S09 | H10 | 122.3° | 180.0° |
| C07 | N08 | S09 | O11 | 177.3° | 178.6° |
| N08 | C07 | C19 | H9 | 0.2° | 0.0° |
| C17 | C18 | C12 | H8 | 180.0° | 179.7° |
| C17 | C18 | C12 | S09 | 177.6° | 179.7° |
| C18 | C12 | S09 | N08 | 24.5° | 90.0° |
| C18 | C12 | S09 | O11 | 87.4° | 23.5° |
| C18 | C12 | C13 | H5 | 177.5° | 179.9° |
| C12 | C18 | C17 | H7 | 178.5° | 180.0° |
| C12 | S09 | N08 | O11 | 110.3° | 113.5° |
| S09 | C12 | C13 | H5 | 2.5° | 0.3° |
| S09 | C12 | C18 | H8 | 2.5° | 0.0° |
| C12 | S09 | N08 | H10 | 55.3° | 115.0° |
| O11 | S09 | N08 | H10 | 54.9° | 1.5° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C13 | C14 | H6 | 1.1° | 0.0° |
| H7 | C17 | C18 | H8 | 1.5° | 0.4° |
