SYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C | C1 | sing | 1.53Å | 1.57Å | |
| C9 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.46Å | 1.51Å | |
| N | C2 | sing | 1.35Å | 1.33Å | |
| C2 | O | doub | 1.22Å | 1.14Å | |
| C2 | C3 | sing | 1.48Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| N1 | C7 | doub | 1.31Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C9 | 61.1° | 60.0° |
| C11 | C10 | C9 | 57.9° | 60.0° |
| C11 | C10 | H7 | 120.3° | 117.5° |
| C11 | C10 | H8 | 120.4° | 117.5° |
| C10 | C11 | H12 | 119.8° | 117.5° |
| C10 | C11 | H13 | 119.8° | 117.5° |
| C11 | C9 | C10 | 60.9° | 60.0° |
| C11 | C9 | C1 | 117.7° | 117.5° |
| C11 | C9 | H11 | 116.0° | 117.5° |
| C9 | C11 | H12 | 119.8° | 117.5° |
| C9 | C11 | H13 | 119.8° | 117.5° |
| C10 | C9 | C1 | 120.8° | 117.5° |
| C9 | C10 | H7 | 120.3° | 117.5° |
| C9 | C10 | H8 | 120.3° | 117.5° |
| C10 | C9 | H11 | 115.1° | 117.5° |
| C | C1 | C9 | 116.2° | 109.5° |
| C | C1 | N | 111.9° | 109.4° |
| C | C1 | H10 | 107.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C9 | C1 | N | 104.7° | 109.5° |
| C9 | C1 | H10 | 108.0° | 109.5° |
| C1 | C9 | H11 | 115.4° | 115.6° |
| C1 | N | C2 | 118.5° | 120.0° |
| C1 | N | H9 | 120.8° | 120.0° |
| N | C1 | H10 | 108.2° | 109.4° |
| N | C2 | O | 119.1° | 120.0° |
| N | C2 | C3 | 117.7° | 120.0° |
| C2 | N | H9 | 120.7° | 120.0° |
| O | C2 | C3 | 123.2° | 120.0° |
| C2 | C3 | N1 | 113.3° | 119.8° |
| C2 | C3 | C4 | 119.9° | 119.7° |
| C8 | C7 | N1 | 112.9° | 119.5° |
| C8 | C7 | C6 | 122.5° | 119.6° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | N1 | C3 | 113.5° | 121.7° |
| N1 | C7 | C6 | 124.5° | 120.9° |
| N1 | C3 | C4 | 126.4° | 120.5° |
| C7 | C6 | C5 | 119.4° | 119.3° |
| C7 | C6 | H3 | 120.3° | 120.4° |
| C3 | C4 | C5 | 119.4° | 119.1° |
| C3 | C4 | H1 | 120.3° | 120.4° |
| C6 | C5 | C4 | 116.6° | 118.5° |
| C6 | C5 | H2 | 121.7° | 120.8° |
| C5 | C6 | H3 | 120.3° | 120.3° |
| C5 | C4 | H1 | 120.3° | 120.5° |
| C4 | C5 | H2 | 121.7° | 120.7° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.5° | 115.6° |
| H12 | C11 | H13 | 109.5° | 115.5° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C9 | H12 | 109.8° | 107.5° |
| C10 | C11 | C9 | H13 | 109.8° | 107.4° |
| C11 | C10 | C9 | H7 | 108.9° | 107.5° |
| C11 | C10 | C9 | H8 | 108.9° | 107.5° |
| C10 | C11 | C9 | C1 | 111.7° | 107.5° |
| C11 | C10 | H7 | H8 | 145.9° | 145.7° |
| C10 | C11 | C9 | H11 | 105.6° | 107.5° |
| C10 | C11 | H12 | H13 | 144.1° | 145.6° |
| C11 | C9 | C1 | C | 26.9° | 8.6° |
| C11 | C9 | C1 | H11 | 142.9° | 145.7° |
| C11 | C9 | C1 | N | 97.1° | 111.4° |
| C11 | C9 | C1 | H10 | 147.7° | 128.7° |
| C9 | C11 | H12 | H13 | 144.1° | 145.7° |
| C10 | C9 | C1 | C | 44.1° | 60.0° |
| C10 | C9 | C1 | H11 | 146.1° | 145.7° |
| C10 | C9 | C1 | N | 168.1° | 180.0° |
| C9 | C10 | H7 | H8 | 145.8° | 145.7° |
| C10 | C9 | C1 | H10 | 76.7° | 60.0° |
| C | C1 | C9 | N | 124.0° | 120.0° |
| C | C1 | C9 | H10 | 120.8° | 120.0° |
| C | C1 | N | H10 | 118.2° | 120.0° |
| C | C1 | N | C2 | 76.3° | 85.0° |
| C | C1 | N | H9 | 103.7° | 95.0° |
| C | C1 | C9 | H11 | 169.9° | 154.3° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C9 | C1 | N | H10 | 115.1° | 120.0° |
| C9 | C1 | N | C2 | 157.0° | 155.0° |
| C1 | C9 | C10 | H7 | 2.2° | 145.0° |
| C1 | C9 | C10 | H8 | 144.3° | 0.0° |
| C9 | C1 | N | H9 | 23.0° | 25.0° |
| C1 | C9 | C11 | H12 | 138.5° | 145.0° |
| C1 | C9 | C11 | H13 | 1.9° | 0.0° |
| C9 | C1 | C | H14 | 180.0° | 180.0° |
| C9 | C1 | C | H15 | 60.0° | 60.0° |
| C9 | C1 | C | H16 | 60.0° | 60.0° |
| C1 | N | C2 | H9 | 180.0° | 180.0° |
| C1 | N | C2 | O | 2.9° | 0.1° |
| C1 | N | C2 | C3 | 179.3° | 180.0° |
| N | C1 | C9 | H11 | 45.8° | 34.3° |
| N | C1 | C | H14 | 59.8° | 60.0° |
| N | C1 | C | H15 | 60.2° | 60.0° |
| N | C1 | C | H16 | 179.8° | 180.0° |
| N | C2 | O | C3 | 177.7° | 180.0° |
| N | C2 | C3 | N1 | 13.5° | 0.0° |
| N | C2 | C3 | C4 | 173.0° | 179.9° |
| C2 | N | C1 | H10 | 41.9° | 35.0° |
| O | C2 | C3 | N1 | 164.3° | 180.0° |
| O | C2 | C3 | C4 | 9.2° | 0.0° |
| O | C2 | N | H9 | 177.1° | 180.0° |
| C2 | C3 | N1 | C7 | 169.6° | 180.0° |
| C2 | C3 | N1 | C4 | 173.0° | 180.0° |
| C2 | C3 | C4 | C5 | 168.6° | 180.0° |
| C2 | C3 | C4 | H1 | 11.4° | 0.0° |
| C3 | C2 | N | H9 | 0.7° | 0.0° |
| C8 | C7 | N1 | C6 | 177.9° | 180.0° |
| C8 | C7 | N1 | C3 | 177.9° | 180.0° |
| C8 | C7 | C6 | C5 | 174.9° | 179.9° |
| C8 | C7 | C6 | H3 | 5.1° | 0.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.1° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | N1 | C3 | C4 | 3.5° | 0.0° |
| N1 | C7 | C6 | C5 | 2.8° | 0.1° |
| N1 | C7 | C6 | H3 | 177.2° | 180.0° |
| N1 | C7 | C8 | H4 | 0.0° | 90.0° |
| N1 | C7 | C8 | H5 | 120.0° | 150.0° |
| N1 | C7 | C8 | H6 | 120.0° | 30.0° |
| C3 | N1 | C7 | C6 | 0.0° | 0.0° |
| N1 | C3 | C4 | C5 | 4.0° | 0.0° |
| N1 | C3 | C4 | H1 | 175.9° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 2.3° | 0.1° |
| C7 | C6 | C5 | H2 | 177.7° | 180.0° |
| C6 | C7 | C8 | H4 | 178.0° | 90.0° |
| C6 | C7 | C8 | H5 | 62.0° | 30.0° |
| C6 | C7 | C8 | H6 | 57.9° | 150.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.2° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 177.8° | 180.0° |
| H1 | C4 | C5 | H2 | 0.8° | 0.1° |
| H2 | C5 | C6 | H3 | 2.3° | 0.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H11 | 144.0° | 0.0° |
| H7 | C10 | C11 | H12 | 141.3° | 0.1° |
| H7 | C10 | C11 | H13 | 0.9° | 145.0° |
| H8 | C10 | C9 | H11 | 1.9° | 145.0° |
| H8 | C10 | C11 | H12 | 0.9° | 145.0° |
| H8 | C10 | C11 | H13 | 141.3° | 0.0° |
| H9 | N | C1 | H10 | 138.1° | 145.0° |
| H10 | C1 | C9 | H11 | 69.4° | 85.7° |
| H10 | C1 | C | H14 | 58.9° | 60.0° |
| H10 | C1 | C | H15 | 178.9° | 179.9° |
| H10 | C1 | C | H16 | 61.1° | 60.0° |
| H11 | C9 | C11 | H12 | 4.1° | 0.0° |
| H11 | C9 | C11 | H13 | 144.6° | 145.1° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
