K1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.47Å | |
| N1 | C3 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C3 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C2 | doub | 1.35Å | 1.41Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.77Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.41Å | |
| N | C1 | sing | 1.35Å | 1.40Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | O | sing | 1.35Å | 1.41Å | |
| O | C | sing | 1.45Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C10 | C9 | C8 | 119.8° | 120.3° |
| C9 | C10 | H6 | 119.4° | 119.9° |
| C10 | C9 | H12 | 120.1° | 119.9° |
| C10 | C11 | C6 | 119.6° | 119.8° |
| C11 | C10 | H6 | 119.4° | 119.9° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C9 | C8 | C7 | 119.9° | 120.2° |
| C9 | C8 | H5 | 120.0° | 120.0° |
| C8 | C9 | H12 | 120.1° | 119.9° |
| C11 | C6 | C7 | 118.2° | 119.8° |
| C11 | C6 | C5 | 119.6° | 120.1° |
| C6 | C11 | H11 | 120.2° | 120.1° |
| C4 | C3 | N1 | 123.6° | 125.1° |
| C4 | C3 | S | 120.0° | 125.2° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | N1 | C5 | 111.7° | 117.2° |
| N1 | C3 | S | 116.4° | 109.6° |
| N1 | C5 | C6 | 117.8° | 122.4° |
| N1 | C5 | C2 | 113.0° | 115.1° |
| C8 | C7 | C6 | 121.1° | 119.8° |
| C8 | C7 | H4 | 119.5° | 120.1° |
| C7 | C8 | H5 | 120.0° | 119.9° |
| C7 | C6 | C5 | 122.1° | 120.1° |
| C6 | C7 | H4 | 119.4° | 120.0° |
| C6 | C5 | C2 | 129.1° | 122.5° |
| C3 | S | C2 | 89.5° | 90.0° |
| C5 | C2 | S | 109.5° | 108.0° |
| C5 | C2 | N | 124.6° | 126.0° |
| S | C2 | N | 126.0° | 126.0° |
| C2 | N | C1 | 125.0° | 120.0° |
| C2 | N | H7 | 117.5° | 120.0° |
| N | C1 | O1 | 126.6° | 120.0° |
| N | C1 | O | 110.1° | 120.0° |
| C1 | N | H7 | 117.5° | 120.0° |
| O1 | C1 | O | 123.2° | 120.0° |
| C1 | O | C | 121.4° | 117.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H8 | C | H9 | 109.4° | 109.4° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H6 | 180.0° | 179.2° |
| C10 | C9 | C8 | H12 | 180.0° | 179.2° |
| C9 | C10 | C11 | C6 | 0.2° | 0.5° |
| C10 | C9 | C8 | C7 | 0.3° | 0.5° |
| C10 | C9 | C8 | H5 | 179.7° | 179.5° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.8° |
| C10 | C11 | C6 | H11 | 180.0° | 179.4° |
| C10 | C11 | C6 | C7 | 0.4° | 0.0° |
| C10 | C11 | C6 | C5 | 179.1° | 179.7° |
| C11 | C10 | C9 | H12 | 179.4° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| C8 | C9 | C10 | H6 | 179.5° | 180.0° |
| C11 | C6 | C5 | N1 | 37.1° | 144.7° |
| C11 | C6 | C7 | C8 | 0.7° | 0.2° |
| C11 | C6 | C7 | C5 | 179.5° | 179.8° |
| C11 | C6 | C5 | C2 | 141.0° | 35.3° |
| C11 | C6 | C7 | H4 | 179.3° | 179.8° |
| C6 | C11 | C10 | H6 | 179.8° | 179.7° |
| C4 | C3 | N1 | S | 177.7° | 180.0° |
| C4 | C3 | N1 | C5 | 177.3° | 180.0° |
| C4 | C3 | S | C2 | 177.0° | 180.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.1° |
| C3 | C4 | H2 | H3 | 120.0° | 120.1° |
| C3 | N1 | C5 | C6 | 178.2° | 180.0° |
| C3 | N1 | C5 | C2 | 0.2° | 0.1° |
| N1 | C3 | S | C2 | 0.7° | 0.0° |
| N1 | C3 | C4 | H1 | 0.0° | 90.0° |
| N1 | C3 | C4 | H2 | 120.0° | 150.0° |
| N1 | C3 | C4 | H3 | 120.0° | 30.0° |
| N1 | C5 | C6 | C7 | 143.4° | 35.0° |
| N1 | C5 | C6 | C2 | 178.1° | 180.0° |
| C5 | N1 | C3 | S | 0.4° | 0.1° |
| N1 | C5 | C2 | S | 0.7° | 0.1° |
| N1 | C5 | C2 | N | 178.8° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 178.8° | 180.0° |
| C7 | C8 | C9 | H12 | 179.7° | 179.7° |
| C7 | C6 | C5 | C2 | 38.5° | 145.0° |
| C6 | C7 | C8 | H5 | 179.7° | 180.0° |
| C7 | C6 | C11 | H11 | 179.6° | 179.5° |
| C6 | C5 | C2 | S | 177.4° | 180.0° |
| C6 | C5 | C2 | N | 3.1° | 0.0° |
| C5 | C6 | C7 | H4 | 1.2° | 0.0° |
| C5 | C6 | C11 | H11 | 0.9° | 0.3° |
| C3 | S | C2 | C5 | 0.8° | 0.0° |
| C3 | S | C2 | N | 178.7° | 180.0° |
| S | C3 | C4 | H1 | 177.6° | 90.0° |
| S | C3 | C4 | H2 | 57.6° | 30.0° |
| S | C3 | C4 | H3 | 62.4° | 150.0° |
| C5 | C2 | S | N | 179.5° | 179.9° |
| C5 | C2 | N | C1 | 171.6° | 180.0° |
| C5 | C2 | N | H7 | 8.4° | 0.0° |
| S | C2 | N | C1 | 7.8° | 0.1° |
| S | C2 | N | H7 | 172.1° | 180.0° |
| C2 | N | C1 | H7 | 180.0° | 180.0° |
| C2 | N | C1 | O1 | 2.1° | 0.1° |
| C2 | N | C1 | O | 179.4° | 180.0° |
| N | C1 | O1 | O | 178.3° | 179.9° |
| N | C1 | O | C | 179.0° | 180.0° |
| O1 | C1 | O | C | 0.4° | 0.1° |
| O1 | C1 | N | H7 | 177.9° | 180.0° |
| O | C1 | N | H7 | 0.6° | 0.0° |
| C1 | O | C | H8 | 180.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 59.9° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 120.1° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H5 | C8 | C9 | H12 | 0.3° | 0.2° |
| H6 | C10 | C11 | H11 | 0.2° | 0.8° |
| H6 | C10 | C9 | H12 | 0.5° | 0.8° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
