SY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| N1 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.4° | 120.0° |
| C | C1 | C6 | 121.8° | 120.0° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C2 | C1 | C6 | 117.7° | 120.0° |
| C1 | C2 | C3 | 121.9° | 120.1° |
| C1 | C2 | H9 | 119.0° | 120.0° |
| C1 | C6 | N | 119.4° | 120.1° |
| C1 | C6 | C5 | 120.9° | 119.8° |
| C2 | C3 | C4 | 118.2° | 120.1° |
| C3 | C2 | H9 | 119.1° | 119.9° |
| C2 | C3 | H10 | 120.9° | 120.0° |
| C9 | C10 | N1 | 123.7° | 120.8° |
| C10 | C9 | C8 | 118.8° | 119.0° |
| C9 | C10 | H2 | 118.1° | 119.6° |
| C10 | C9 | H11 | 120.6° | 120.5° |
| C10 | N1 | C11 | 116.9° | 122.1° |
| N1 | C10 | H2 | 118.1° | 119.6° |
| C9 | C8 | C7 | 121.7° | 120.9° |
| C9 | C8 | C12 | 118.1° | 118.1° |
| C8 | C9 | H11 | 120.6° | 120.5° |
| C6 | N | C7 | 124.0° | 120.0° |
| N | C6 | C5 | 119.6° | 120.1° |
| C6 | N | H3 | 118.0° | 120.0° |
| N | C7 | C8 | 116.0° | 120.0° |
| N | C7 | O | 122.8° | 120.0° |
| C7 | N | H3 | 118.0° | 120.0° |
| C6 | C5 | C4 | 118.2° | 119.9° |
| C6 | C5 | H1 | 120.9° | 120.0° |
| C3 | C4 | C5 | 123.1° | 120.0° |
| C3 | C4 | F | 118.7° | 120.0° |
| C4 | C3 | H10 | 120.9° | 119.9° |
| N1 | C11 | C12 | 123.7° | 120.9° |
| N1 | C11 | H7 | 118.1° | 119.6° |
| C7 | C8 | C12 | 120.2° | 120.9° |
| C8 | C7 | O | 121.2° | 120.0° |
| C8 | C12 | C11 | 118.8° | 119.0° |
| C8 | C12 | H8 | 120.6° | 120.5° |
| C5 | C4 | F | 118.2° | 120.0° |
| C4 | C5 | H1 | 121.0° | 120.0° |
| C12 | C11 | H7 | 118.2° | 119.5° |
| C11 | C12 | H8 | 120.6° | 120.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 177.7° | 179.9° |
| C | C1 | C2 | C3 | 176.3° | 179.7° |
| C | C1 | C6 | N | 0.8° | 0.1° |
| C | C1 | C6 | C5 | 176.9° | 180.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | C2 | H9 | 3.7° | 0.0° |
| C1 | C2 | C3 | H9 | 180.0° | 179.7° |
| C2 | C1 | C6 | N | 178.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C2 | C1 | C | H4 | 88.8° | 90.0° |
| C2 | C1 | C | H5 | 151.2° | 150.0° |
| C2 | C1 | C | H6 | 31.2° | 30.0° |
| C1 | C2 | C3 | H10 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.2° |
| C1 | C6 | N | C5 | 177.7° | 179.9° |
| C1 | C6 | N | C7 | 90.3° | 155.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H1 | 179.5° | 180.0° |
| C1 | C6 | N | H3 | 89.6° | 24.8° |
| C6 | C1 | C | H4 | 88.8° | 90.1° |
| C6 | C1 | C | H5 | 31.2° | 29.9° |
| C6 | C1 | C | H6 | 151.2° | 149.9° |
| C6 | C1 | C2 | H9 | 178.6° | 179.9° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C2 | C3 | C4 | F | 178.1° | 179.7° |
| C9 | C10 | N1 | H2 | 180.0° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | C10 | N1 | C11 | 0.1° | 0.1° |
| C10 | C9 | C8 | C7 | 178.8° | 179.9° |
| C10 | C9 | C8 | C12 | 0.1° | 0.1° |
| N1 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | N1 | C11 | C12 | 0.0° | 0.0° |
| C10 | N1 | C11 | H7 | 180.0° | 180.0° |
| N1 | C10 | C9 | H11 | 179.9° | 180.0° |
| C9 | C8 | C7 | N | 59.9° | 0.0° |
| C9 | C8 | C7 | C12 | 178.9° | 180.0° |
| C9 | C8 | C7 | O | 121.1° | 179.9° |
| C9 | C8 | C12 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H2 | 179.9° | 180.0° |
| C9 | C8 | C12 | H8 | 179.9° | 180.0° |
| C6 | N | C7 | H3 | 180.0° | 179.9° |
| C6 | N | C7 | C8 | 177.2° | 174.5° |
| C6 | N | C7 | O | 1.7° | 5.4° |
| N | C6 | C5 | C4 | 177.2° | 180.0° |
| N | C6 | C5 | H1 | 2.8° | 0.0° |
| C7 | N | C6 | C5 | 87.4° | 25.0° |
| N | C7 | C8 | O | 179.0° | 179.9° |
| N | C7 | C8 | C12 | 121.2° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | F | 177.5° | 179.9° |
| C5 | C6 | N | H3 | 92.7° | 155.1° |
| C3 | C4 | C5 | F | 178.7° | 179.7° |
| C3 | C4 | C5 | H1 | 178.8° | 179.7° |
| C4 | C3 | C2 | H9 | 179.2° | 179.8° |
| N1 | C11 | C12 | C8 | 0.0° | 0.0° |
| N1 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | N1 | C10 | H2 | 179.9° | 180.0° |
| N1 | C11 | C12 | H8 | 180.0° | 180.0° |
| C7 | C8 | C12 | C11 | 178.9° | 180.0° |
| C8 | C7 | N | H3 | 2.8° | 5.6° |
| C7 | C8 | C12 | H8 | 1.1° | 0.1° |
| C7 | C8 | C9 | H11 | 1.1° | 0.1° |
| C12 | C8 | C7 | O | 57.8° | 0.1° |
| C8 | C12 | C11 | H8 | 180.0° | 180.0° |
| C8 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C8 | C9 | H11 | 179.9° | 179.9° |
| O | C7 | N | H3 | 178.2° | 174.5° |
| C5 | C4 | C3 | H10 | 179.4° | 180.0° |
| F | C4 | C5 | H1 | 2.5° | 0.0° |
| F | C4 | C3 | H10 | 1.9° | 0.3° |
| H2 | C10 | C9 | H11 | 0.1° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H7 | C11 | C12 | H8 | 0.0° | 0.0° |
| H9 | C2 | C3 | H10 | 0.8° | 0.3° |
