YYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.40Å | 1.33Å | |
| C5 | N | doub | 1.31Å | 1.36Å | |
| C5 | C1 | sing | 1.46Å | 1.34Å | |
| O | C | sing | 1.43Å | 1.36Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C | F1 | sing | 1.40Å | 1.33Å | |
| N | C4 | sing | 1.34Å | 1.37Å | |
| C1 | C2 | doub | 1.35Å | 1.43Å | |
| C4 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | C3 | sing | 1.51Å | 1.44Å | |
| C2 | C3 | sing | 1.52Å | 1.35Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | O | 111.7° | 109.5° |
| F | C | F1 | 97.8° | 109.5° |
| F | C | H5 | 112.7° | 109.5° |
| N | C5 | C1 | 119.8° | 123.3° |
| C5 | N | C4 | 124.3° | 122.7° |
| N | C5 | H1 | 120.1° | 118.3° |
| C5 | C1 | O | 125.5° | 119.8° |
| C5 | C1 | C2 | 119.3° | 120.5° |
| C1 | C5 | H1 | 120.1° | 118.4° |
| C | O | C1 | 112.4° | 117.0° |
| O | C | F1 | 108.5° | 109.4° |
| O | C | H5 | 112.4° | 109.5° |
| O | C1 | C2 | 115.1° | 119.8° |
| F1 | C | H5 | 112.8° | 109.5° |
| N | C4 | O1 | 119.2° | 120.5° |
| N | C4 | C3 | 115.5° | 118.9° |
| C1 | C2 | C3 | 120.4° | 117.4° |
| C1 | C2 | H4 | 119.8° | 121.3° |
| O1 | C4 | C3 | 125.2° | 120.5° |
| C4 | C3 | C2 | 120.6° | 117.2° |
| C4 | C3 | H2 | 106.6° | 107.9° |
| C4 | C3 | H3 | 106.6° | 108.0° |
| C2 | C3 | H2 | 106.6° | 107.9° |
| C2 | C3 | H3 | 106.6° | 107.8° |
| C3 | C2 | H4 | 119.8° | 121.3° |
| H2 | C3 | H3 | 109.5° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | O | F1 | 106.7° | 120.0° |
| F | C | O | H5 | 127.8° | 120.0° |
| F | C | O | C1 | 164.5° | 60.0° |
| F | C | F1 | H5 | 118.7° | 120.1° |
| N | C5 | C1 | H1 | 180.0° | 180.0° |
| N | C5 | C1 | O | 174.0° | 180.0° |
| N | C5 | C1 | C2 | 2.1° | 0.3° |
| C5 | N | C4 | O1 | 175.1° | 180.0° |
| C5 | N | C4 | C3 | 2.3° | 0.3° |
| C5 | C1 | O | C | 73.5° | 180.0° |
| C5 | C1 | O | C2 | 176.3° | 179.7° |
| C1 | C5 | N | C4 | 0.1° | 0.0° |
| C5 | C1 | C2 | C3 | 1.9° | 0.3° |
| C5 | C1 | C2 | H4 | 178.0° | 179.8° |
| O | C | F1 | H5 | 125.2° | 120.0° |
| C | O | C1 | C2 | 102.8° | 0.3° |
| C1 | O | C | F1 | 88.8° | 60.0° |
| O | C1 | C2 | C3 | 174.6° | 179.9° |
| O | C1 | C5 | H1 | 6.0° | 0.0° |
| O | C1 | C2 | H4 | 5.4° | 0.1° |
| C1 | O | C | H5 | 36.7° | 180.0° |
| N | C4 | O1 | C3 | 177.1° | 179.7° |
| N | C4 | C3 | C2 | 2.4° | 0.3° |
| C4 | N | C5 | H1 | 179.9° | 180.0° |
| N | C4 | C3 | H2 | 123.9° | 122.2° |
| N | C4 | C3 | H3 | 119.2° | 121.6° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C2 | C1 | C5 | H1 | 177.9° | 179.7° |
| C1 | C2 | C3 | H2 | 121.9° | 121.9° |
| C1 | C2 | C3 | H3 | 121.2° | 122.0° |
| O1 | C4 | C3 | C2 | 174.8° | 180.0° |
| O1 | C4 | C3 | H2 | 53.2° | 58.1° |
| O1 | C4 | C3 | H3 | 63.7° | 58.1° |
| C4 | C3 | C2 | H2 | 121.6° | 122.0° |
| C4 | C3 | C2 | H3 | 121.6° | 122.0° |
| C4 | C3 | H2 | H3 | 115.0° | 116.3° |
| C4 | C3 | C2 | H4 | 179.6° | 180.0° |
| C2 | C3 | H2 | H3 | 114.9° | 116.2° |
| H2 | C3 | C2 | H4 | 58.1° | 58.0° |
| H3 | C3 | C2 | H4 | 58.8° | 58.1° |
