SYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C5 | sing | 1.71Å | 1.73Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.36Å | |
| N1 | C11 | sing | 1.35Å | 1.34Å | |
| O1 | C6 | doub | 1.22Å | 1.21Å | |
| C2 | C3 | doub | 1.37Å | 1.49Å | Aromatic |
| O2 | C6 | sing | 1.35Å | 1.42Å | |
| O2 | C9 | sing | 1.43Å | 1.44Å | |
| S2 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| S2 | C17 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.49Å | |
| O3 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | doub | 1.33Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.33Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | S | C5 | 92.6° | 91.6° |
| S | C3 | C2 | 109.2° | 109.0° |
| S | C3 | C6 | 122.1° | 125.5° |
| S | C5 | C1 | 113.6° | 111.2° |
| S | C5 | H5 | 123.2° | 124.4° |
| C2 | C1 | C5 | 112.0° | 115.1° |
| C1 | C2 | N1 | 132.8° | 123.5° |
| C1 | C2 | C3 | 112.6° | 113.0° |
| C2 | C1 | H1 | 124.0° | 122.5° |
| C5 | C1 | H1 | 124.0° | 122.4° |
| C1 | C5 | H5 | 123.2° | 124.4° |
| C2 | N1 | C11 | 119.5° | 120.0° |
| N1 | C2 | C3 | 114.6° | 123.6° |
| C2 | N1 | HN1 | 120.3° | 119.9° |
| N1 | C11 | O3 | 123.3° | 120.0° |
| N1 | C11 | C12 | 118.3° | 120.0° |
| C11 | N1 | HN1 | 120.2° | 120.0° |
| O1 | C6 | O2 | 114.2° | 120.0° |
| O1 | C6 | C3 | 122.2° | 120.0° |
| C2 | C3 | C6 | 128.7° | 125.5° |
| C6 | O2 | C9 | 112.3° | 117.0° |
| O2 | C6 | C3 | 123.5° | 120.0° |
| O2 | C9 | H9 | 109.5° | 109.4° |
| O2 | C9 | H9A | 109.5° | 109.4° |
| O2 | C9 | H9B | 109.4° | 109.4° |
| C14 | S2 | C17 | 92.9° | 91.0° |
| S2 | C14 | C12 | 114.6° | 125.2° |
| S2 | C14 | C15 | 110.2° | 109.5° |
| S2 | C17 | C16 | 110.6° | 109.6° |
| S2 | C17 | H17 | 124.7° | 125.2° |
| O3 | C11 | C12 | 118.4° | 120.0° |
| C11 | C12 | C14 | 113.4° | 109.4° |
| C11 | C12 | H12 | 108.2° | 109.5° |
| C11 | C12 | H12A | 108.2° | 109.5° |
| C12 | C14 | C15 | 135.3° | 125.2° |
| C14 | C12 | H12 | 108.2° | 109.5° |
| C14 | C12 | H12A | 108.2° | 109.5° |
| C14 | C15 | C16 | 112.9° | 115.0° |
| C14 | C15 | H15 | 123.5° | 122.5° |
| C15 | C16 | C17 | 113.3° | 114.9° |
| C16 | C15 | H15 | 123.5° | 122.5° |
| C15 | C16 | H16 | 123.4° | 122.5° |
| C17 | C16 | H16 | 123.3° | 122.6° |
| C16 | C17 | H17 | 124.7° | 125.2° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H12 | C12 | H12A | 110.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C3 | C2 | C1 | 1.1° | 0.1° |
| C3 | S | C5 | C1 | 0.4° | 0.0° |
| S | C3 | C2 | N1 | 179.5° | 179.9° |
| S | C3 | C6 | O1 | 166.4° | 180.0° |
| S | C3 | C2 | C6 | 179.6° | 179.9° |
| S | C3 | C6 | O2 | 13.5° | 0.0° |
| C3 | S | C5 | H5 | 179.6° | 180.0° |
| S | C5 | C1 | C2 | 0.2° | 0.0° |
| S | C5 | C1 | H5 | 180.0° | 180.0° |
| C5 | S | C3 | C2 | 0.8° | 0.0° |
| C5 | S | C3 | C6 | 179.6° | 179.9° |
| S | C5 | C1 | H1 | 179.8° | 180.0° |
| C2 | C1 | C5 | H1 | 180.0° | 179.9° |
| C1 | C2 | N1 | C3 | 179.3° | 180.0° |
| C1 | C2 | N1 | C11 | 0.7° | 6.3° |
| C1 | C2 | C3 | C6 | 179.4° | 180.0° |
| C1 | C2 | N1 | HN1 | 179.4° | 173.7° |
| C2 | C1 | C5 | H5 | 179.8° | 180.0° |
| C5 | C1 | C2 | N1 | 179.9° | 179.9° |
| C5 | C1 | C2 | C3 | 0.8° | 0.1° |
| C2 | N1 | C11 | HN1 | 180.0° | 180.0° |
| N1 | C2 | C3 | C6 | 0.1° | 0.0° |
| C2 | N1 | C11 | O3 | 0.5° | 5.4° |
| C2 | N1 | C11 | C12 | 179.2° | 174.6° |
| N1 | C2 | C1 | H1 | 0.1° | 0.0° |
| C11 | N1 | C2 | C3 | 178.6° | 173.7° |
| N1 | C11 | O3 | C12 | 178.6° | 180.0° |
| N1 | C11 | C12 | C14 | 3.8° | 180.0° |
| N1 | C11 | C12 | H12 | 123.8° | 60.0° |
| N1 | C11 | C12 | H12A | 116.2° | 60.0° |
| O1 | C6 | C3 | C2 | 14.1° | 0.1° |
| O1 | C6 | O2 | C3 | 179.9° | 180.0° |
| O1 | C6 | O2 | C9 | 10.4° | 0.0° |
| C2 | C3 | C6 | O2 | 166.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C3 | C2 | N1 | HN1 | 1.4° | 6.3° |
| C6 | O2 | C9 | H9 | 180.0° | 60.0° |
| C6 | O2 | C9 | H9A | 60.0° | 60.0° |
| C6 | O2 | C9 | H9B | 60.0° | 180.0° |
| C9 | O2 | C6 | C3 | 169.7° | 180.0° |
| O2 | C9 | H9 | H9A | 120.0° | 120.0° |
| O2 | C9 | H9 | H9B | 120.0° | 119.9° |
| O2 | C9 | H9A | H9B | 120.0° | 120.0° |
| S2 | C14 | C12 | C11 | 100.5° | 90.1° |
| S2 | C14 | C12 | C15 | 179.8° | 179.9° |
| S2 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | S2 | C17 | C16 | 0.5° | 0.0° |
| S2 | C14 | C12 | H12 | 19.5° | 150.0° |
| S2 | C14 | C12 | H12A | 139.5° | 30.0° |
| S2 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | S2 | C17 | H17 | 179.5° | 180.0° |
| C17 | S2 | C14 | C12 | 179.8° | 179.9° |
| C17 | S2 | C14 | C15 | 0.3° | 0.0° |
| S2 | C17 | C16 | C15 | 0.6° | 0.0° |
| S2 | C17 | C16 | H17 | 180.0° | 180.0° |
| S2 | C17 | C16 | H16 | 179.4° | 180.0° |
| O3 | C11 | C12 | C14 | 177.5° | 0.0° |
| O3 | C11 | N1 | HN1 | 179.5° | 174.6° |
| O3 | C11 | C12 | H12 | 57.5° | 120.0° |
| O3 | C11 | C12 | H12A | 62.5° | 120.0° |
| C11 | C12 | C14 | H12 | 120.0° | 120.0° |
| C11 | C12 | C14 | H12A | 120.0° | 120.0° |
| C11 | C12 | C14 | C15 | 79.3° | 90.0° |
| C12 | C11 | N1 | HN1 | 0.8° | 5.4° |
| C11 | C12 | H12 | H12A | 118.4° | 120.0° |
| C12 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | C12 | H12 | H12A | 118.4° | 120.0° |
| C12 | C14 | C15 | H15 | 0.1° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C12 | H12 | 160.7° | 29.9° |
| C15 | C14 | C12 | H12A | 40.7° | 150.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 179.4° | 180.0° |
| C17 | C16 | C15 | H15 | 179.6° | 179.9° |
| H1 | C1 | C5 | H5 | 0.2° | 0.1° |
| H9 | C9 | H9A | H9B | 120.0° | 120.1° |
| H15 | C15 | C16 | H16 | 0.4° | 0.1° |
| H16 | C16 | C17 | H17 | 0.6° | 0.0° |
