S0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C16 | doub | 1.37Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| O13 | C12 | doub | 1.21Å | 1.27Å | |
| C03 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.56Å | |
| C11 | C10 | sing | 1.51Å | 1.63Å | |
| C15 | C10 | sing | 1.46Å | 1.51Å | Aromatic |
| C15 | C05 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | O14 | sing | 1.34Å | 1.29Å | |
| C10 | C07 | doub | 1.36Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | O06 | sing | 1.35Å | 1.39Å | Aromatic |
| C07 | O06 | sing | 1.35Å | 1.47Å | Aromatic |
| C07 | C08 | sing | 1.43Å | 1.53Å | |
| C08 | C09 | trip | 1.17Å | 1.23Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.05Å | 1.06Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| O14 | H9 | sing | 0.97Å | 0.95Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C16 | 120.1° | 119.8° |
| C01 | C02 | C03 | 122.4° | 119.8° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C16 | C02 | C03 | 117.5° | 120.4° |
| C02 | C16 | C15 | 122.3° | 119.7° |
| C02 | C16 | H10 | 118.8° | 120.1° |
| C02 | C03 | C04 | 121.2° | 120.7° |
| C02 | C03 | H4 | 119.4° | 119.6° |
| C16 | C15 | C10 | 137.3° | 134.2° |
| C16 | C15 | C05 | 120.0° | 120.1° |
| C15 | C16 | H10 | 118.8° | 120.2° |
| O13 | C12 | C11 | 117.7° | 120.0° |
| O13 | C12 | O14 | 127.5° | 120.0° |
| C03 | C04 | C05 | 119.3° | 119.9° |
| C04 | C03 | H4 | 119.4° | 119.6° |
| C03 | C04 | H5 | 120.4° | 120.1° |
| C12 | C11 | C10 | 110.2° | 109.5° |
| C11 | C12 | O14 | 114.6° | 120.0° |
| C12 | C11 | H7 | 109.3° | 109.4° |
| C12 | C11 | H8 | 109.3° | 109.5° |
| C11 | C10 | C15 | 129.2° | 127.0° |
| C11 | C10 | C07 | 120.1° | 126.9° |
| C10 | C11 | H7 | 109.3° | 109.5° |
| C10 | C11 | H8 | 109.3° | 109.5° |
| C10 | C15 | C05 | 102.7° | 105.7° |
| C15 | C10 | C07 | 110.7° | 106.1° |
| C15 | C05 | C04 | 119.6° | 119.2° |
| C15 | C05 | O06 | 111.8° | 107.6° |
| C12 | O14 | H9 | 109.5° | 117.0° |
| C10 | C07 | O06 | 107.3° | 109.8° |
| C10 | C07 | C08 | 134.0° | 125.1° |
| C04 | C05 | O06 | 128.6° | 133.2° |
| C05 | C04 | H5 | 120.3° | 120.1° |
| C05 | O06 | C07 | 107.6° | 110.9° |
| O06 | C07 | C08 | 118.6° | 125.1° |
| C07 | C08 | C09 | 178.2° | 180.0° |
| C08 | C09 | H6 | 180.0° | 180.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C16 | C03 | 179.0° | 180.0° |
| C01 | C02 | C16 | C15 | 179.5° | 180.0° |
| C01 | C02 | C03 | C04 | 179.0° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 1.0° | 0.0° |
| C01 | C02 | C16 | H10 | 0.5° | 0.0° |
| C02 | C16 | C15 | H10 | 180.0° | 180.0° |
| C16 | C02 | C03 | C04 | 2.0° | 0.0° |
| C02 | C16 | C15 | C10 | 178.7° | 179.9° |
| C02 | C16 | C15 | C05 | 0.2° | 0.0° |
| C16 | C02 | C01 | H1 | 90.5° | 90.0° |
| C16 | C02 | C01 | H2 | 149.5° | 150.0° |
| C16 | C02 | C01 | H3 | 29.5° | 30.0° |
| C16 | C02 | C03 | H4 | 178.0° | 180.0° |
| C03 | C02 | C16 | C15 | 1.4° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.4° | 0.0° |
| C03 | C02 | C01 | H1 | 90.5° | 90.0° |
| C03 | C02 | C01 | H2 | 29.5° | 30.0° |
| C03 | C02 | C01 | H3 | 149.5° | 150.0° |
| C02 | C03 | C04 | H5 | 178.6° | 180.0° |
| C03 | C02 | C16 | H10 | 178.6° | 180.0° |
| C16 | C15 | C10 | C11 | 0.1° | 0.3° |
| C16 | C15 | C10 | C05 | 179.1° | 180.0° |
| C16 | C15 | C10 | C07 | 178.3° | 180.0° |
| C16 | C15 | C05 | C04 | 0.5° | 0.0° |
| C16 | C15 | C05 | O06 | 179.1° | 180.0° |
| O13 | C12 | C11 | O14 | 174.9° | 179.9° |
| O13 | C12 | C11 | C10 | 106.3° | 0.1° |
| O13 | C12 | C11 | H7 | 133.6° | 120.0° |
| O13 | C12 | C11 | H8 | 13.8° | 120.0° |
| O13 | C12 | O14 | H9 | 0.0° | 0.1° |
| C03 | C04 | C05 | C15 | 0.1° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | O06 | 179.6° | 180.0° |
| C12 | C11 | C10 | H7 | 120.1° | 120.0° |
| C12 | C11 | C10 | H8 | 120.1° | 120.1° |
| C12 | C11 | C10 | C15 | 69.8° | 89.6° |
| C12 | C11 | C10 | C07 | 108.5° | 90.0° |
| C12 | C11 | H7 | H8 | 119.7° | 120.0° |
| C11 | C12 | O14 | H9 | 174.3° | 180.0° |
| C11 | C10 | C15 | C07 | 178.4° | 179.7° |
| C11 | C10 | C15 | C05 | 179.2° | 179.7° |
| C10 | C11 | C12 | O14 | 68.6° | 180.0° |
| C11 | C10 | C07 | O06 | 179.6° | 179.7° |
| C11 | C10 | C07 | C08 | 2.3° | 0.3° |
| C10 | C11 | H7 | H8 | 119.6° | 120.0° |
| C10 | C15 | C05 | C04 | 179.7° | 180.0° |
| C10 | C15 | C05 | O06 | 0.2° | 0.0° |
| C15 | C10 | C07 | O06 | 1.0° | 0.0° |
| C15 | C10 | C07 | C08 | 179.1° | 180.0° |
| C15 | C10 | C11 | H7 | 170.0° | 30.3° |
| C15 | C10 | C11 | H8 | 50.3° | 150.3° |
| C10 | C15 | C16 | H10 | 1.3° | 0.0° |
| C05 | C15 | C10 | C07 | 0.8° | 0.0° |
| C15 | C05 | C04 | O06 | 179.5° | 180.0° |
| C15 | C05 | O06 | C07 | 0.4° | 0.0° |
| C15 | C05 | C04 | H5 | 179.9° | 179.9° |
| C05 | C15 | C16 | H10 | 179.8° | 180.0° |
| O14 | C12 | C11 | H7 | 51.5° | 60.0° |
| O14 | C12 | C11 | H8 | 171.3° | 59.9° |
| C10 | C07 | O06 | C05 | 0.9° | 0.0° |
| C10 | C07 | O06 | C08 | 178.4° | 180.0° |
| C10 | C07 | C08 | C09 | 9.7° | 145.1° |
| C07 | C10 | C11 | H7 | 11.7° | 150.1° |
| C07 | C10 | C11 | H8 | 131.4° | 30.1° |
| C04 | C05 | O06 | C07 | 179.1° | 180.0° |
| C05 | C04 | C03 | H4 | 178.7° | 179.9° |
| C05 | O06 | C07 | C08 | 179.3° | 180.0° |
| O06 | C05 | C04 | H5 | 0.4° | 0.1° |
| O06 | C07 | C08 | C09 | 172.4° | 34.9° |
| C07 | C08 | C09 | H6 | 141.7° | 59.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 1.4° | 0.0° |
