YXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F04 | C02 | sing | 1.40Å | 1.37Å | |
| F03 | C02 | sing | 1.40Å | 1.36Å | |
| C02 | C05 | sing | 1.53Å | 1.53Å | |
| C02 | F01 | sing | 1.40Å | 1.37Å | |
| C05 | N06 | sing | 1.46Å | 1.45Å | |
| C07 | N06 | sing | 1.37Å | 1.32Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| N06 | C10 | sing | 1.35Å | 1.32Å | Aromatic |
| C08 | N09 | sing | 1.34Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | N09 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.52Å | |
| C12 | N13 | trip | 1.14Å | 1.12Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F04 | C02 | F03 | 108.8° | 109.5° |
| F04 | C02 | C05 | 110.3° | 109.4° |
| F04 | C02 | F01 | 108.7° | 109.5° |
| F03 | C02 | C05 | 109.6° | 109.5° |
| F03 | C02 | F01 | 109.7° | 109.5° |
| C05 | C02 | F01 | 109.8° | 109.4° |
| C02 | C05 | N06 | 113.8° | 109.5° |
| C02 | C05 | H1 | 108.4° | 109.5° |
| C02 | C05 | H2 | 108.4° | 109.5° |
| C05 | N06 | C07 | 126.5° | 126.4° |
| C05 | N06 | C10 | 125.0° | 126.4° |
| N06 | C05 | H1 | 108.4° | 109.4° |
| N06 | C05 | H2 | 108.4° | 109.4° |
| N06 | C07 | C08 | 106.6° | 106.9° |
| C07 | N06 | C10 | 108.5° | 107.2° |
| N06 | C07 | H3 | 126.7° | 126.6° |
| C07 | C08 | N09 | 107.4° | 108.0° |
| C08 | C07 | H3 | 126.7° | 126.6° |
| C07 | C08 | H4 | 126.3° | 126.0° |
| N06 | C10 | C11 | 125.0° | 125.6° |
| N06 | C10 | N09 | 109.6° | 108.7° |
| C08 | N09 | C10 | 107.8° | 109.3° |
| N09 | C08 | H4 | 126.3° | 126.0° |
| C11 | C10 | N09 | 125.4° | 125.7° |
| C10 | C11 | C12 | 110.7° | 109.5° |
| C10 | C11 | H5 | 109.2° | 109.5° |
| C10 | C11 | H6 | 109.1° | 109.4° |
| C11 | C12 | N13 | 178.6° | 180.0° |
| C12 | C11 | H5 | 109.1° | 109.5° |
| C12 | C11 | H6 | 109.2° | 109.5° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F04 | C02 | F03 | C05 | 120.6° | 120.0° |
| F04 | C02 | F03 | F01 | 118.8° | 120.1° |
| F04 | C02 | C05 | F01 | 119.8° | 120.0° |
| F04 | C02 | C05 | N06 | 179.0° | 180.0° |
| F04 | C02 | C05 | H1 | 60.3° | 60.1° |
| F04 | C02 | C05 | H2 | 58.4° | 60.0° |
| F03 | C02 | C05 | F01 | 120.5° | 120.0° |
| F03 | C02 | C05 | N06 | 61.3° | 60.0° |
| F03 | C02 | C05 | H1 | 59.4° | 59.9° |
| F03 | C02 | C05 | H2 | 178.1° | 180.0° |
| C02 | C05 | N06 | H1 | 120.6° | 120.0° |
| C02 | C05 | N06 | H2 | 120.6° | 120.0° |
| C02 | C05 | N06 | C07 | 90.6° | 95.0° |
| C02 | C05 | N06 | C10 | 91.6° | 85.0° |
| C02 | C05 | H1 | H2 | 118.0° | 120.1° |
| F01 | C02 | C05 | N06 | 59.3° | 60.0° |
| F01 | C02 | C05 | H1 | 179.9° | 179.9° |
| F01 | C02 | C05 | H2 | 61.4° | 60.0° |
| C05 | N06 | C07 | C10 | 178.2° | 180.0° |
| C05 | N06 | C07 | C08 | 178.7° | 179.9° |
| C05 | N06 | C10 | C11 | 0.9° | 0.0° |
| C05 | N06 | C10 | N09 | 179.1° | 179.7° |
| N06 | C05 | H1 | H2 | 118.1° | 120.0° |
| C05 | N06 | C07 | H3 | 1.4° | 0.1° |
| N06 | C07 | C08 | H3 | 180.0° | 180.0° |
| N06 | C07 | C08 | N09 | 0.1° | 0.2° |
| C07 | N06 | C10 | C11 | 179.1° | 180.0° |
| C07 | N06 | C10 | N09 | 0.9° | 0.3° |
| C07 | N06 | C05 | H1 | 30.1° | 145.1° |
| C07 | N06 | C05 | H2 | 148.8° | 25.1° |
| N06 | C07 | C08 | H4 | 179.9° | 179.9° |
| C08 | C07 | N06 | C10 | 0.5° | 0.0° |
| C07 | C08 | N09 | H4 | 180.0° | 179.8° |
| C07 | C08 | N09 | C10 | 0.6° | 0.4° |
| N06 | C10 | N09 | C08 | 0.9° | 0.4° |
| N06 | C10 | C11 | N09 | 180.0° | 179.7° |
| N06 | C10 | C11 | C12 | 120.4° | 89.7° |
| C10 | N06 | C05 | H1 | 147.8° | 35.0° |
| C10 | N06 | C05 | H2 | 29.1° | 155.0° |
| C10 | N06 | C07 | H3 | 179.5° | 180.0° |
| N06 | C10 | C11 | H5 | 0.3° | 30.3° |
| N06 | C10 | C11 | H6 | 119.3° | 150.3° |
| C08 | N09 | C10 | C11 | 179.1° | 179.9° |
| N09 | C08 | C07 | H3 | 179.9° | 179.8° |
| C10 | C11 | C12 | H5 | 120.2° | 120.1° |
| C10 | C11 | C12 | H6 | 120.2° | 120.0° |
| C10 | C11 | C12 | N13 | 56.1° | 136.4° |
| C10 | C11 | H5 | H6 | 119.4° | 119.9° |
| N09 | C10 | C11 | C12 | 59.6° | 89.9° |
| C10 | N09 | C08 | H4 | 179.4° | 179.8° |
| N09 | C10 | C11 | H5 | 179.7° | 150.0° |
| N09 | C10 | C11 | H6 | 60.6° | 30.1° |
| C12 | C11 | H5 | H6 | 119.4° | 120.0° |
| N13 | C12 | C11 | H5 | 64.1° | 16.4° |
| N13 | C12 | C11 | H6 | 176.3° | 103.6° |
| H3 | C07 | C08 | H4 | 0.1° | 0.0° |
