Y3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C13 | sing | 1.40Å | 1.37Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| N04 | C05 | sing | 1.40Å | 1.46Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C13 | F16 | sing | 1.40Å | 1.36Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | F14 | sing | 1.40Å | 1.37Å | |
| C05 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C08 | doub | 1.40Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.43Å | 1.51Å | |
| C09 | N10 | trip | 1.14Å | 1.12Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C13 | F16 | 110.5° | 109.5° |
| F15 | C13 | C12 | 108.5° | 109.5° |
| F15 | C13 | F14 | 110.1° | 109.5° |
| C01 | C02 | N04 | 119.1° | 120.0° |
| C01 | C02 | O03 | 118.9° | 119.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | N04 | C05 | 125.6° | 120.0° |
| N04 | C02 | O03 | 122.0° | 120.1° |
| C02 | N04 | H7 | 117.2° | 120.0° |
| N04 | C05 | C12 | 120.8° | 119.9° |
| N04 | C05 | C06 | 120.4° | 120.0° |
| C05 | N04 | H7 | 117.2° | 120.0° |
| F16 | C13 | C12 | 109.9° | 109.5° |
| F16 | C13 | F14 | 108.5° | 109.5° |
| C12 | C13 | F14 | 109.2° | 109.4° |
| C13 | C12 | C05 | 121.8° | 120.0° |
| C13 | C12 | C11 | 117.5° | 120.0° |
| C12 | C05 | C06 | 118.8° | 120.1° |
| C05 | C12 | C11 | 120.6° | 120.1° |
| C05 | C06 | C07 | 120.6° | 120.1° |
| C05 | C06 | H4 | 119.7° | 119.9° |
| C12 | C11 | C08 | 120.0° | 119.9° |
| C12 | C11 | H6 | 120.0° | 120.0° |
| C06 | C07 | C08 | 119.3° | 119.9° |
| C07 | C06 | H4 | 119.7° | 120.0° |
| C06 | C07 | H5 | 120.4° | 120.0° |
| C11 | C08 | C07 | 120.7° | 119.8° |
| C11 | C08 | C09 | 117.1° | 120.1° |
| C08 | C11 | H6 | 120.0° | 120.0° |
| C07 | C08 | C09 | 122.1° | 120.1° |
| C08 | C07 | H5 | 120.3° | 120.0° |
| C08 | C09 | N10 | 177.2° | 180.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C13 | F16 | C12 | 119.8° | 120.0° |
| F15 | C13 | F16 | F14 | 120.8° | 120.0° |
| F15 | C13 | C12 | F14 | 120.0° | 120.0° |
| F15 | C13 | C12 | C05 | 68.0° | 60.0° |
| F15 | C13 | C12 | C11 | 112.4° | 120.0° |
| C01 | C02 | N04 | O03 | 179.1° | 179.9° |
| C01 | C02 | N04 | C05 | 179.4° | 174.5° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N04 | H7 | 0.6° | 5.4° |
| C02 | N04 | C05 | H7 | 180.0° | 179.9° |
| C02 | N04 | C05 | C12 | 80.6° | 154.9° |
| C02 | N04 | C05 | C06 | 100.7° | 24.9° |
| N04 | C02 | C01 | H1 | 179.1° | 180.0° |
| N04 | C02 | C01 | H2 | 60.9° | 60.0° |
| N04 | C02 | C01 | H3 | 59.1° | 59.9° |
| C05 | N04 | C02 | O03 | 0.3° | 5.6° |
| N04 | C05 | C12 | C13 | 0.8° | 0.3° |
| N04 | C05 | C12 | C06 | 178.7° | 179.7° |
| N04 | C05 | C12 | C11 | 179.7° | 179.7° |
| N04 | C05 | C06 | C07 | 179.7° | 179.8° |
| N04 | C05 | C06 | H4 | 0.3° | 0.2° |
| O03 | C02 | C01 | H1 | 0.0° | 0.1° |
| O03 | C02 | C01 | H2 | 120.0° | 120.0° |
| O03 | C02 | C01 | H3 | 120.0° | 120.0° |
| O03 | C02 | N04 | H7 | 179.7° | 174.5° |
| F16 | C13 | C12 | F14 | 119.0° | 120.0° |
| F16 | C13 | C12 | C05 | 52.9° | 180.0° |
| F16 | C13 | C12 | C11 | 126.6° | 0.0° |
| C13 | C12 | C05 | C11 | 179.5° | 180.0° |
| C13 | C12 | C05 | C06 | 179.5° | 180.0° |
| C13 | C12 | C11 | C08 | 180.0° | 179.9° |
| C13 | C12 | C11 | H6 | 0.0° | 0.0° |
| F14 | C13 | C12 | C05 | 171.9° | 60.0° |
| F14 | C13 | C12 | C11 | 7.6° | 120.0° |
| C12 | C05 | C06 | C07 | 0.9° | 0.0° |
| C05 | C12 | C11 | C08 | 0.5° | 0.1° |
| C12 | C05 | C06 | H4 | 179.1° | 180.0° |
| C05 | C12 | C11 | H6 | 179.5° | 179.9° |
| C12 | C05 | N04 | H7 | 99.4° | 25.2° |
| C06 | C05 | C12 | C11 | 1.0° | 0.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.4° | 0.1° |
| C05 | C06 | C07 | H5 | 179.6° | 180.0° |
| C06 | C05 | N04 | H7 | 79.3° | 155.1° |
| C12 | C11 | C08 | H6 | 180.0° | 179.9° |
| C12 | C11 | C08 | C07 | 0.0° | 0.1° |
| C12 | C11 | C08 | C09 | 179.6° | 180.0° |
| C06 | C07 | C08 | C11 | 0.1° | 0.0° |
| C06 | C07 | C08 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 179.6° | 179.9° |
| C11 | C08 | C07 | C09 | 179.6° | 179.9° |
| C11 | C08 | C09 | N10 | 13.9° | 125.7° |
| C11 | C08 | C07 | H5 | 179.9° | 179.9° |
| C07 | C08 | C09 | N10 | 165.6° | 54.2° |
| C08 | C07 | C06 | H4 | 179.6° | 180.0° |
| C07 | C08 | C11 | H6 | 179.9° | 179.9° |
| C09 | C08 | C07 | H5 | 0.4° | 0.0° |
| C09 | C08 | C11 | H6 | 0.3° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.4° | 0.0° |
