A1AK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | O01 | doub | 1.42Å | 1.46Å | |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| C04 | S02 | sing | 1.76Å | 1.80Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.46Å | |
| O11 | S09 | doub | 1.42Å | 1.46Å | |
| N12 | S09 | sing | 1.66Å | 1.72Å | |
| C13 | N12 | sing | 1.40Å | 1.45Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| S09 | C08 | sing | 1.76Å | 1.81Å | |
| C19 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| S02 | H021 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O03 | 120.0° | 123.2° |
| O01 | S02 | C04 | 109.8° | 106.4° |
| O01 | S02 | H021 | 106.6° | 106.4° |
| O03 | S02 | C04 | 109.2° | 106.4° |
| O03 | S02 | H021 | 106.5° | 106.4° |
| S02 | C04 | C05 | 121.9° | 120.0° |
| S02 | C04 | C19 | 117.3° | 120.0° |
| C04 | S02 | H021 | 103.4° | 107.2° |
| C04 | C05 | C06 | 119.3° | 120.0° |
| C05 | C04 | C19 | 120.9° | 120.0° |
| C04 | C05 | H051 | 120.4° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | H051 | 120.3° | 120.0° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C06 | C07 | C08 | 119.8° | 120.0° |
| C07 | C06 | H061 | 120.0° | 120.0° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C07 | C08 | S09 | 121.6° | 120.0° |
| C07 | C08 | C19 | 120.4° | 120.0° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| O10 | S09 | O11 | 103.5° | 123.2° |
| O10 | S09 | N12 | 110.8° | 106.5° |
| O10 | S09 | C08 | 110.1° | 106.4° |
| O11 | S09 | N12 | 115.0° | 106.4° |
| O11 | S09 | C08 | 109.6° | 106.4° |
| S09 | N12 | C13 | 121.8° | 120.0° |
| N12 | S09 | C08 | 107.7° | 107.2° |
| S09 | N12 | H121 | 106.3° | 120.0° |
| N12 | C13 | C14 | 120.6° | 120.1° |
| N12 | C13 | C18 | 119.3° | 120.1° |
| C13 | N12 | H121 | 106.3° | 120.0° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C14 | C13 | C18 | 120.1° | 119.8° |
| C13 | C14 | H141 | 120.0° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H151 | 119.9° | 119.9° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C17 | C16 | H161 | 120.1° | 119.8° |
| C17 | C18 | C13 | 119.6° | 119.9° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C17 | C18 | H181 | 120.3° | 120.0° |
| S09 | C08 | C19 | 118.0° | 120.0° |
| C08 | C19 | C04 | 119.6° | 120.0° |
| C08 | C19 | H191 | 120.2° | 120.0° |
| C04 | C19 | H191 | 120.2° | 120.0° |
| C13 | C18 | H181 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O03 | C04 | 128.0° | 122.9° |
| O01 | S02 | O03 | H021 | 121.0° | 123.0° |
| O01 | S02 | C04 | H021 | 113.4° | 113.5° |
| O01 | S02 | C04 | C05 | 33.3° | 137.4° |
| O01 | S02 | C04 | C19 | 146.9° | 42.9° |
| O03 | S02 | C04 | H021 | 113.1° | 113.5° |
| O03 | S02 | C04 | C05 | 166.7° | 89.7° |
| O03 | S02 | C04 | C19 | 13.4° | 90.0° |
| S02 | C04 | C05 | C19 | 179.9° | 179.7° |
| S02 | C04 | C05 | C06 | 179.9° | 180.0° |
| S02 | C04 | C19 | C08 | 179.5° | 179.7° |
| S02 | C04 | C05 | H051 | 0.1° | 0.1° |
| S02 | C04 | C19 | H191 | 0.5° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.8° | 0.0° |
| C05 | C04 | C19 | C08 | 0.3° | 0.6° |
| C04 | C05 | C06 | H061 | 179.3° | 179.9° |
| C05 | C04 | C19 | H191 | 179.7° | 179.7° |
| C05 | C04 | S02 | H021 | 80.2° | 23.8° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C04 | C19 | 0.3° | 0.3° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | S09 | 179.7° | 180.0° |
| C06 | C07 | C08 | C19 | 0.0° | 0.3° |
| C07 | C06 | C05 | H051 | 179.3° | 179.9° |
| C07 | C08 | S09 | O10 | 107.1° | 18.0° |
| C07 | C08 | S09 | O11 | 6.2° | 150.9° |
| C07 | C08 | S09 | N12 | 131.9° | 95.6° |
| C07 | C08 | S09 | C19 | 179.8° | 179.7° |
| C07 | C08 | C19 | C04 | 0.4° | 0.5° |
| C08 | C07 | C06 | H061 | 179.4° | 179.9° |
| C07 | C08 | C19 | H191 | 179.6° | 179.7° |
| O10 | S09 | O11 | N12 | 121.0° | 123.0° |
| O10 | S09 | O11 | C08 | 117.5° | 122.9° |
| O10 | S09 | N12 | C08 | 120.5° | 113.5° |
| O10 | S09 | N12 | C13 | 162.7° | 50.7° |
| O10 | S09 | C08 | C19 | 72.7° | 162.3° |
| O10 | S09 | N12 | H121 | 75.6° | 129.0° |
| O11 | S09 | N12 | C08 | 122.5° | 113.5° |
| O11 | S09 | N12 | C13 | 45.8° | 176.3° |
| O11 | S09 | C08 | C19 | 174.1° | 29.4° |
| O11 | S09 | N12 | H121 | 167.5° | 4.0° |
| S09 | N12 | C13 | H121 | 121.7° | 179.6° |
| S09 | N12 | C13 | C14 | 15.6° | 45.0° |
| N12 | S09 | C08 | C19 | 48.3° | 84.1° |
| S09 | N12 | C13 | C18 | 164.2° | 134.7° |
| N12 | C13 | C14 | C18 | 179.8° | 179.7° |
| N12 | C13 | C14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C18 | C17 | 179.1° | 180.0° |
| C13 | N12 | S09 | C08 | 76.8° | 62.9° |
| N12 | C13 | C14 | H141 | 0.0° | 0.0° |
| N12 | C13 | C18 | H181 | 0.9° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C14 | C13 | C18 | C17 | 0.7° | 0.3° |
| C14 | C13 | N12 | H121 | 106.1° | 134.7° |
| C13 | C14 | C15 | H151 | 179.3° | 180.0° |
| C14 | C13 | C18 | H181 | 179.3° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C14 | C13 | C18 | 0.3° | 0.2° |
| C14 | C15 | C16 | H161 | 179.8° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.3° |
| C15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C16 | C15 | C14 | H141 | 179.3° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 1.2° | 0.0° |
| C17 | C16 | C15 | H151 | 179.8° | 179.7° |
| C16 | C17 | C18 | H181 | 178.8° | 180.0° |
| C17 | C18 | C13 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.3° | 179.7° |
| S09 | C08 | C19 | C04 | 179.8° | 179.8° |
| C08 | S09 | N12 | H121 | 44.9° | 117.5° |
| S09 | C08 | C07 | H071 | 0.3° | 0.0° |
| S09 | C08 | C19 | H191 | 0.2° | 0.0° |
| C08 | C19 | C04 | H191 | 180.0° | 179.7° |
| C19 | C08 | C07 | H071 | 180.0° | 179.7° |
| C19 | C04 | C05 | H051 | 179.7° | 179.8° |
| C19 | C04 | S02 | H021 | 99.7° | 156.4° |
| C18 | C13 | N12 | H121 | 74.1° | 45.6° |
| C13 | C18 | C17 | H171 | 178.8° | 179.7° |
| C18 | C13 | C14 | H141 | 179.7° | 179.7° |
| H151 | C15 | C14 | H141 | 0.7° | 0.0° |
| H151 | C15 | C16 | H161 | 0.2° | 0.3° |
| H171 | C17 | C16 | H161 | 0.8° | 0.0° |
| H171 | C17 | C18 | H181 | 1.2° | 0.3° |
| H051 | C05 | C06 | H061 | 0.7° | 0.0° |
| H061 | C06 | C07 | H071 | 0.6° | 0.1° |
