02B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S20 | O21 | doub | 1.42Å | 1.44Å | |
| S20 | O22 | doub | 1.42Å | 1.44Å | |
| S20 | C11 | sing | 1.76Å | 1.74Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O11 | sing | 1.36Å | 1.42Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | C10 | sing | 1.51Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| O11 | C19 | sing | 1.43Å | 1.45Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| S20 | O1 | sing | 1.52Å | 26.59Å | |
| O1 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | S20 | O22 | 113.2° | 123.2° |
| O21 | S20 | C11 | 117.1° | 106.4° |
| O21 | S20 | O1 | 122.0° | 106.4° |
| O22 | S20 | C11 | 109.2° | 106.4° |
| O22 | S20 | O1 | 55.5° | 106.5° |
| S20 | C11 | C12 | 120.0° | 119.9° |
| S20 | C11 | C16 | 121.6° | 120.0° |
| C11 | S20 | O1 | 119.9° | 107.2° |
| C12 | C11 | C16 | 118.4° | 120.1° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C11 | C12 | C17 | 122.9° | 120.0° |
| C11 | C16 | C15 | 119.4° | 120.1° |
| C11 | C16 | C10 | 128.5° | 119.9° |
| C13 | C12 | C17 | 116.0° | 119.9° |
| C12 | C13 | C14 | 120.0° | 119.9° |
| C12 | C13 | C18 | 123.0° | 120.0° |
| C12 | C17 | H171 | 109.5° | 109.5° |
| C12 | C17 | H172 | 109.5° | 109.5° |
| C12 | C17 | H173 | 109.5° | 109.5° |
| C14 | C13 | C18 | 117.0° | 120.1° |
| C13 | C14 | C15 | 118.6° | 119.9° |
| C13 | C14 | O11 | 119.5° | 120.0° |
| C13 | C18 | H181 | 109.5° | 109.5° |
| C13 | C18 | H182 | 109.5° | 109.4° |
| C13 | C18 | H183 | 109.4° | 109.4° |
| C15 | C14 | O11 | 121.9° | 120.1° |
| C14 | C15 | C16 | 122.5° | 119.9° |
| C14 | C15 | H151 | 118.7° | 120.1° |
| C14 | O11 | C19 | 120.5° | 116.9° |
| C16 | C15 | H151 | 118.7° | 120.0° |
| C15 | C16 | C10 | 112.1° | 120.0° |
| C16 | C10 | H101 | 109.5° | 109.5° |
| C16 | C10 | H102 | 109.5° | 109.4° |
| C16 | C10 | H103 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| O11 | C19 | H191 | 109.5° | 109.5° |
| O11 | C19 | H192 | 109.5° | 109.5° |
| O11 | C19 | H193 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| S20 | O1 | H1 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | S20 | O22 | C11 | 132.4° | 122.9° |
| O21 | S20 | O22 | O1 | 113.9° | 123.0° |
| O21 | S20 | C11 | O1 | 169.1° | 113.5° |
| O21 | S20 | C11 | C12 | 3.9° | 93.1° |
| O21 | S20 | C11 | C16 | 174.2° | 87.2° |
| O21 | S20 | O1 | H1 | 90.0° | 66.5° |
| O22 | S20 | C11 | O1 | 60.5° | 113.6° |
| O22 | S20 | C11 | C12 | 126.5° | 134.0° |
| O22 | S20 | C11 | C16 | 55.4° | 45.7° |
| O22 | S20 | O1 | H1 | 90.0° | 66.4° |
| S20 | C11 | C12 | C16 | 178.2° | 179.7° |
| S20 | C11 | C12 | C13 | 179.1° | 180.0° |
| S20 | C11 | C12 | C17 | 1.5° | 0.0° |
| S20 | C11 | C16 | C15 | 178.5° | 179.7° |
| S20 | C11 | C16 | C10 | 1.7° | 0.0° |
| C11 | S20 | O1 | H1 | 90.0° | 180.0° |
| C11 | C12 | C13 | C17 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | C18 | 179.6° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.5° |
| C12 | C11 | C16 | C10 | 179.9° | 179.7° |
| C11 | C12 | C17 | H171 | 90.3° | 83.8° |
| C11 | C12 | C17 | H172 | 149.7° | 156.1° |
| C11 | C12 | C17 | H173 | 29.7° | 36.1° |
| C12 | C11 | S20 | O1 | 173.0° | 20.4° |
| C16 | C11 | C12 | C13 | 0.9° | 0.3° |
| C16 | C11 | C12 | C17 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.5° | 0.5° |
| C11 | C16 | C15 | C10 | 179.8° | 179.7° |
| C11 | C16 | C15 | H151 | 179.4° | 179.7° |
| C11 | C16 | C10 | H101 | 89.8° | 83.8° |
| C11 | C16 | C10 | H102 | 150.1° | 156.3° |
| C11 | C16 | C10 | H103 | 30.1° | 36.3° |
| C16 | C11 | S20 | O1 | 5.2° | 159.3° |
| C12 | C13 | C14 | C18 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | O11 | 179.6° | 180.0° |
| C13 | C12 | C17 | H171 | 90.2° | 96.2° |
| C13 | C12 | C17 | H172 | 29.7° | 23.8° |
| C13 | C12 | C17 | H173 | 149.7° | 143.8° |
| C12 | C13 | C18 | H181 | 89.9° | 90.0° |
| C12 | C13 | C18 | H182 | 150.0° | 150.0° |
| C12 | C13 | C18 | H183 | 30.1° | 30.0° |
| C17 | C12 | C13 | C14 | 179.9° | 180.0° |
| C17 | C12 | C13 | C18 | 0.2° | 0.1° |
| C12 | C17 | H171 | H172 | 120.0° | 120.1° |
| C12 | C17 | H171 | H173 | 120.0° | 120.0° |
| C12 | C17 | H172 | H173 | 120.0° | 120.0° |
| C13 | C14 | C15 | O11 | 179.2° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | C15 | H151 | 179.0° | 179.9° |
| C14 | C13 | C18 | H181 | 90.0° | 90.0° |
| C14 | C13 | C18 | H182 | 30.1° | 30.0° |
| C14 | C13 | C18 | H183 | 150.0° | 150.0° |
| C13 | C14 | O11 | C19 | 175.7° | 179.9° |
| C18 | C13 | C14 | C15 | 179.5° | 180.0° |
| C18 | C13 | C14 | O11 | 0.3° | 0.0° |
| C13 | C18 | H181 | H182 | 120.0° | 119.9° |
| C13 | C18 | H181 | H183 | 120.0° | 120.0° |
| C13 | C18 | H182 | H183 | 120.0° | 120.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C10 | 179.2° | 179.7° |
| C15 | C14 | O11 | C19 | 3.5° | 0.0° |
| O11 | C14 | C15 | C16 | 179.9° | 179.8° |
| O11 | C14 | C15 | H151 | 0.2° | 0.0° |
| C14 | O11 | C19 | H191 | 180.0° | 60.1° |
| C14 | O11 | C19 | H192 | 60.0° | 60.0° |
| C14 | O11 | C19 | H193 | 60.0° | 180.0° |
| C15 | C16 | C10 | H101 | 89.9° | 96.0° |
| C15 | C16 | C10 | H102 | 30.1° | 24.0° |
| C15 | C16 | C10 | H103 | 150.1° | 144.0° |
| H151 | C15 | C16 | C10 | 0.8° | 0.1° |
| C16 | C10 | H101 | H102 | 120.0° | 119.9° |
| C16 | C10 | H101 | H103 | 120.0° | 120.0° |
| C16 | C10 | H102 | H103 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| O11 | C19 | H191 | H192 | 120.0° | 120.1° |
| O11 | C19 | H191 | H193 | 120.0° | 119.9° |
| O11 | C19 | H192 | H193 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
