KYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| F | C7 | sing | 1.40Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | F1 | sing | 1.40Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.5° | 120.9° |
| N | C3 | H11 | 118.3° | 119.5° |
| N | C4 | C5 | 123.3° | 120.7° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.3° |
| C3 | C2 | H10 | 120.2° | 120.4° |
| C2 | C3 | H11 | 118.2° | 119.6° |
| C4 | C5 | C1 | 118.8° | 119.0° |
| C4 | C5 | N1 | 121.2° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.6° |
| C2 | C1 | C5 | 117.4° | 118.3° |
| C2 | C1 | C | 120.5° | 120.9° |
| C1 | C2 | H10 | 120.2° | 120.3° |
| C1 | C5 | N1 | 119.9° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 125.2° | 120.0° |
| C5 | N1 | H1 | 117.4° | 120.0° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| C1 | C | H9 | 109.4° | 109.5° |
| N1 | C6 | O | 124.9° | 120.0° |
| N1 | C6 | C7 | 115.0° | 120.0° |
| C6 | N1 | H1 | 117.4° | 120.0° |
| CL | C12 | C13 | 118.8° | 120.0° |
| CL | C12 | C11 | 119.3° | 120.0° |
| O | C6 | C7 | 120.1° | 120.0° |
| C6 | C7 | F | 108.7° | 109.5° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | F1 | 108.7° | 109.5° |
| C12 | C13 | C8 | 119.5° | 120.0° |
| C13 | C12 | C11 | 121.9° | 119.9° |
| C12 | C13 | H4 | 120.3° | 120.0° |
| C13 | C8 | C7 | 119.7° | 120.0° |
| C13 | C8 | C9 | 119.1° | 120.0° |
| C8 | C13 | H4 | 120.2° | 120.0° |
| C12 | C11 | C10 | 118.6° | 120.0° |
| C12 | C11 | H6 | 120.7° | 120.0° |
| F | C7 | C8 | 109.7° | 109.4° |
| F | C7 | F1 | 105.6° | 109.5° |
| C8 | C7 | F1 | 111.6° | 109.5° |
| C7 | C8 | C9 | 121.1° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H5 | 119.7° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | H3 | 119.9° | 120.0° |
| C10 | C11 | H6 | 120.7° | 120.0° |
| C9 | C10 | H3 | 119.9° | 120.0° |
| C10 | C9 | H5 | 119.7° | 120.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H11 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 0.8° | 0.0° |
| N | C3 | C2 | C1 | 0.0° | 0.7° |
| C3 | N | C4 | H2 | 179.2° | 179.8° |
| N | C3 | C2 | H10 | 180.0° | 179.7° |
| C4 | N | C3 | C2 | 0.5° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 0.6° | 0.2° |
| N | C4 | C5 | N1 | 176.3° | 179.8° |
| C4 | N | C3 | H11 | 179.5° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C | 177.7° | 179.5° |
| C4 | C5 | C1 | C2 | 0.0° | 0.0° |
| C4 | C5 | C1 | N1 | 176.9° | 180.0° |
| C4 | C5 | C1 | C | 178.0° | 180.0° |
| C4 | C5 | N1 | C6 | 77.4° | 24.8° |
| C4 | C5 | N1 | H1 | 102.6° | 155.0° |
| C2 | C1 | C5 | C | 177.9° | 180.0° |
| C2 | C1 | C5 | N1 | 176.9° | 180.0° |
| C2 | C1 | C | H7 | 91.0° | 90.0° |
| C2 | C1 | C | H8 | 149.0° | 30.0° |
| C2 | C1 | C | H9 | 29.0° | 150.0° |
| C1 | C2 | C3 | H11 | 180.0° | 179.7° |
| C1 | C5 | N1 | C6 | 99.5° | 155.2° |
| C1 | C5 | N1 | H1 | 80.6° | 25.1° |
| C1 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C1 | C | H7 | 91.1° | 90.0° |
| C5 | C1 | C | H8 | 28.9° | 150.0° |
| C5 | C1 | C | H9 | 148.9° | 30.0° |
| C5 | C1 | C2 | H10 | 179.7° | 179.9° |
| N1 | C5 | C1 | C | 1.0° | 0.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.8° |
| C5 | N1 | C6 | O | 3.7° | 5.6° |
| C5 | N1 | C6 | C7 | 175.1° | 174.4° |
| N1 | C5 | C4 | H2 | 3.7° | 0.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | C2 | H10 | 2.3° | 0.0° |
| N1 | C6 | O | C7 | 178.8° | 180.0° |
| N1 | C6 | C7 | F | 37.6° | 35.0° |
| N1 | C6 | C7 | C8 | 159.1° | 155.0° |
| N1 | C6 | C7 | F1 | 76.9° | 85.0° |
| CL | C12 | C13 | C11 | 179.3° | 180.0° |
| CL | C12 | C13 | C8 | 179.9° | 180.0° |
| CL | C12 | C11 | C10 | 177.9° | 179.7° |
| CL | C12 | C13 | H4 | 0.1° | 0.0° |
| CL | C12 | C11 | H6 | 2.1° | 0.0° |
| O | C6 | C7 | F | 143.5° | 145.0° |
| O | C6 | C7 | C8 | 21.9° | 25.1° |
| O | C6 | C7 | F1 | 102.0° | 95.0° |
| O | C6 | N1 | H1 | 176.2° | 174.6° |
| C6 | C7 | C8 | C13 | 77.9° | 89.8° |
| C6 | C7 | F | C8 | 123.2° | 120.0° |
| C6 | C7 | F | F1 | 116.5° | 120.0° |
| C6 | C7 | C8 | F1 | 122.3° | 120.0° |
| C6 | C7 | C8 | C9 | 98.9° | 90.0° |
| C7 | C6 | N1 | H1 | 4.9° | 5.4° |
| C12 | C13 | C8 | H4 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 174.2° | 180.0° |
| C12 | C13 | C8 | C9 | 2.7° | 0.3° |
| C13 | C12 | C11 | C10 | 1.4° | 0.3° |
| C13 | C12 | C11 | H6 | 178.7° | 180.0° |
| C8 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C8 | C7 | F | 43.1° | 150.3° |
| C13 | C8 | C7 | C9 | 176.8° | 179.7° |
| C13 | C8 | C7 | F1 | 159.8° | 30.3° |
| C13 | C8 | C9 | C10 | 2.3° | 0.2° |
| C13 | C8 | C9 | H5 | 177.7° | 179.7° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 1.7° | 0.3° |
| C12 | C11 | C10 | H3 | 178.3° | 179.7° |
| C11 | C12 | C13 | H4 | 179.1° | 180.0° |
| F | C7 | C8 | F1 | 116.6° | 120.0° |
| F | C7 | C8 | C9 | 140.1° | 30.0° |
| C7 | C8 | C9 | C10 | 174.5° | 180.0° |
| C7 | C8 | C13 | H4 | 5.9° | 0.0° |
| C7 | C8 | C9 | H5 | 5.6° | 0.0° |
| F1 | C7 | C8 | C9 | 23.5° | 150.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | H3 | 179.9° | 179.9° |
| C9 | C8 | C13 | H4 | 177.3° | 179.7° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.9° | 180.0° |
| C9 | C10 | C11 | H6 | 178.3° | 180.0° |
| H3 | C10 | C9 | H5 | 0.1° | 0.0° |
| H3 | C10 | C11 | H6 | 1.7° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | C3 | H11 | 0.0° | 0.2° |
