R3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| H02 | C02 | sing | 1.08Å | 1.08Å | |
| C07 | C03 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| H04 | C04 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | O17 | sing | 1.36Å | 1.36Å | |
| C08 | C07 | doub | 1.34Å | 1.34Å | |
| H07 | C07 | sing | 1.08Å | 1.08Å | |
| C09 | C08 | sing | 1.47Å | 1.50Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C14 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O16 | C11 | sing | 1.36Å | 1.36Å | |
| H12 | C12 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O15 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O15 | S18 | sing | 1.52Å | 1.54Å | |
| HO16 | O16 | sing | 0.97Å | 0.95Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| O21 | S18 | doub | 1.42Å | 1.47Å | |
| S18 | O19 | doub | 1.42Å | 1.48Å | |
| S18 | O20 | sing | 1.52Å | 1.48Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 120.2° | 120.0° |
| C02 | C01 | C06 | 119.7° | 120.1° |
| C01 | C02 | C03 | 121.2° | 119.9° |
| C01 | C02 | H02 | 119.4° | 120.0° |
| H01 | C01 | C06 | 120.2° | 119.9° |
| C01 | C06 | C05 | 119.8° | 120.2° |
| C01 | C06 | O17 | 119.7° | 119.9° |
| C03 | C02 | H02 | 119.4° | 120.1° |
| C02 | C03 | C07 | 115.6° | 120.1° |
| C02 | C03 | C04 | 119.0° | 119.8° |
| C07 | C03 | C04 | 125.4° | 120.1° |
| C03 | C07 | C08 | 123.1° | 120.0° |
| C03 | C07 | H07 | 118.5° | 120.0° |
| C03 | C04 | H04 | 120.1° | 120.1° |
| C03 | C04 | C05 | 119.7° | 119.9° |
| H04 | C04 | C05 | 120.1° | 120.0° |
| C04 | C05 | H05 | 119.7° | 120.0° |
| C04 | C05 | C06 | 120.5° | 120.1° |
| H05 | C05 | C06 | 119.7° | 119.9° |
| C05 | C06 | O17 | 120.5° | 119.9° |
| C06 | O17 | HO17 | 109.5° | 114.0° |
| C08 | C07 | H07 | 118.4° | 120.0° |
| C07 | C08 | C09 | 124.4° | 120.0° |
| C07 | C08 | H08 | 117.8° | 120.0° |
| C09 | C08 | H08 | 117.8° | 120.0° |
| C08 | C09 | C14 | 121.8° | 120.1° |
| C08 | C09 | C10 | 119.4° | 120.1° |
| C14 | C09 | C10 | 118.8° | 119.8° |
| C09 | C14 | C13 | 120.6° | 119.9° |
| C09 | C14 | H14 | 119.7° | 120.0° |
| C09 | C10 | C11 | 120.9° | 119.9° |
| C09 | C10 | H10 | 119.5° | 120.1° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | O16 | 120.0° | 120.0° |
| C12 | C11 | O16 | 120.2° | 119.9° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| C11 | O16 | HO16 | 109.5° | 114.0° |
| H12 | C12 | C13 | 120.1° | 119.8° |
| C12 | C13 | O15 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| O15 | C13 | C14 | 119.8° | 120.0° |
| C13 | O15 | S18 | 121.6° | 114.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| O15 | S18 | O21 | 108.7° | 106.4° |
| O15 | S18 | O19 | 110.6° | 106.4° |
| O15 | S18 | O20 | 109.6° | 107.2° |
| O21 | S18 | O19 | 108.8° | 123.2° |
| O21 | S18 | O20 | 110.0° | 106.4° |
| O19 | S18 | O20 | 109.0° | 106.4° |
| S18 | O20 | HO20 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | C06 | 180.0° | 179.8° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C01 | C02 | C03 | C07 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.5° |
| C02 | C01 | C06 | O17 | 179.9° | 179.7° |
| H01 | C01 | C02 | C03 | 179.8° | 180.0° |
| H01 | C01 | C02 | H02 | 0.2° | 0.1° |
| H01 | C01 | C06 | C05 | 180.0° | 179.7° |
| H01 | C01 | C06 | O17 | 0.0° | 0.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.3° |
| C06 | C01 | C02 | H02 | 179.8° | 179.8° |
| C01 | C06 | C05 | C04 | 0.0° | 0.5° |
| C01 | C06 | C05 | H05 | 180.0° | 179.8° |
| C01 | C06 | C05 | O17 | 180.0° | 179.7° |
| C01 | C06 | O17 | HO17 | 180.0° | 90.0° |
| C02 | C03 | C07 | C04 | 179.6° | 180.0° |
| C02 | C03 | C04 | H04 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C07 | C08 | 160.7° | 180.0° |
| C02 | C03 | C07 | H07 | 19.3° | 0.0° |
| H02 | C02 | C03 | C07 | 0.0° | 0.0° |
| H02 | C02 | C03 | C04 | 179.7° | 179.9° |
| C07 | C03 | C04 | H04 | 0.1° | 0.0° |
| C07 | C03 | C04 | C05 | 179.9° | 179.9° |
| C03 | C07 | C08 | H07 | 180.0° | 179.9° |
| C03 | C07 | C08 | C09 | 175.5° | 180.0° |
| C03 | C07 | C08 | H08 | 4.5° | 0.0° |
| C03 | C04 | H04 | C05 | 180.0° | 179.9° |
| C03 | C04 | C05 | H05 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C07 | C08 | 19.7° | 0.1° |
| C04 | C03 | C07 | H07 | 160.3° | 180.0° |
| H04 | C04 | C05 | H05 | 0.1° | 0.1° |
| H04 | C04 | C05 | C06 | 179.9° | 179.8° |
| C04 | C05 | H05 | C06 | 180.0° | 179.7° |
| C04 | C05 | C06 | O17 | 180.0° | 179.7° |
| H05 | C05 | C06 | O17 | 0.0° | 0.0° |
| C05 | C06 | O17 | HO17 | 0.0° | 89.8° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C14 | 170.9° | 179.7° |
| C07 | C08 | C09 | C10 | 9.2° | 0.0° |
| H07 | C07 | C08 | C09 | 4.5° | 0.0° |
| H07 | C07 | C08 | H08 | 175.5° | 180.0° |
| C08 | C09 | C14 | C10 | 179.9° | 179.8° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C10 | H10 | 0.1° | 0.0° |
| C08 | C09 | C14 | C13 | 179.9° | 179.7° |
| C08 | C09 | C14 | H14 | 0.1° | 0.3° |
| H08 | C08 | C09 | C14 | 9.1° | 0.2° |
| H08 | C08 | C09 | C10 | 170.8° | 180.0° |
| C14 | C09 | C10 | C11 | 0.2° | 0.2° |
| C14 | C09 | C10 | H10 | 179.8° | 179.8° |
| C09 | C14 | C13 | C12 | 0.0° | 0.5° |
| C09 | C14 | C13 | O15 | 180.0° | 179.7° |
| C09 | C14 | C13 | H14 | 180.0° | 179.5° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C09 | C10 | C11 | O16 | 179.9° | 180.0° |
| C10 | C09 | C14 | C13 | 0.1° | 0.5° |
| C10 | C09 | C14 | H14 | 179.9° | 180.0° |
| C10 | C11 | C12 | O16 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | O16 | HO16 | 180.0° | 90.0° |
| H10 | C10 | C11 | C12 | 179.8° | 179.9° |
| H10 | C10 | C11 | O16 | 0.1° | 0.1° |
| C11 | C12 | H12 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | O15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C11 | O16 | HO16 | 0.2° | 90.0° |
| O16 | C11 | C12 | H12 | 0.0° | 0.0° |
| O16 | C11 | C12 | C13 | 180.0° | 180.0° |
| H12 | C12 | C13 | O15 | 0.0° | 0.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.8° |
| C12 | C13 | O15 | C14 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | O15 | S18 | 127.9° | 90.0° |
| O15 | C13 | C14 | H14 | 0.0° | 0.3° |
| C13 | O15 | S18 | O21 | 160.6° | 171.5° |
| C13 | O15 | S18 | O19 | 41.2° | 38.5° |
| C13 | O15 | S18 | O20 | 79.1° | 75.0° |
| C14 | C13 | O15 | S18 | 52.1° | 89.8° |
| O15 | S18 | O21 | O19 | 120.6° | 122.9° |
| O15 | S18 | O21 | O20 | 120.0° | 114.1° |
| O15 | S18 | O19 | O20 | 120.6° | 114.1° |
| O15 | S18 | O20 | HO20 | 121.3° | 180.0° |
| O21 | S18 | O19 | O20 | 120.0° | 123.0° |
| O21 | S18 | O20 | HO20 | 119.3° | 66.5° |
| O19 | S18 | O20 | HO20 | 0.0° | 66.4° |
