A1L50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | S30 | doub | 1.42Å | 1.51Å | |
| O32 | S30 | doub | 1.42Å | 1.51Å | |
| S30 | O31 | sing | 1.52Å | 1.52Å | |
| S30 | C23 | sing | 1.76Å | 1.82Å | |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.42Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| C25 | O29 | sing | 1.36Å | 1.40Å | |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.47Å | |
| C19 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| N18 | C16 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| N09 | C10 | sing | 1.39Å | 1.45Å | |
| N09 | C07 | sing | 1.35Å | 1.44Å | |
| C27 | C28 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.54Å | |
| C16 | O17 | doub | 1.22Å | 1.19Å | |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.54Å | |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | O08 | doub | 1.22Å | 1.19Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å | |
| O31 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | S30 | O32 | 111.7° | 123.2° |
| O33 | S30 | O31 | 110.4° | 106.4° |
| O33 | S30 | C23 | 111.0° | 106.4° |
| O32 | S30 | O31 | 101.2° | 106.4° |
| O32 | S30 | C23 | 111.0° | 106.4° |
| O31 | S30 | C23 | 111.2° | 107.2° |
| S30 | O31 | H1 | 109.5° | 114.0° |
| S30 | C23 | C22 | 121.8° | 119.5° |
| S30 | C23 | C24 | 118.1° | 119.5° |
| C22 | C23 | C24 | 120.1° | 121.0° |
| C23 | C22 | C21 | 120.0° | 119.8° |
| C23 | C22 | H221 | 120.0° | 120.1° |
| C23 | C24 | C25 | 120.4° | 121.0° |
| C23 | C24 | H241 | 119.8° | 119.5° |
| C22 | C21 | C20 | 120.4° | 121.2° |
| C22 | C21 | C26 | 119.2° | 119.4° |
| C21 | C22 | H221 | 120.0° | 120.1° |
| C24 | C25 | C26 | 119.5° | 119.6° |
| C24 | C25 | O29 | 119.9° | 120.2° |
| C25 | C24 | H241 | 119.8° | 119.6° |
| C20 | C21 | C26 | 120.5° | 119.4° |
| C21 | C20 | C19 | 120.2° | 119.5° |
| C21 | C20 | H201 | 119.9° | 120.2° |
| C21 | C26 | C25 | 120.8° | 119.2° |
| C21 | C26 | C27 | 119.7° | 119.6° |
| C20 | C19 | N18 | 121.6° | 119.7° |
| C20 | C19 | C28 | 118.7° | 120.7° |
| C19 | C20 | H201 | 119.9° | 120.3° |
| C26 | C25 | O29 | 120.6° | 120.2° |
| C25 | C26 | C27 | 119.4° | 121.2° |
| C25 | O29 | H291 | 109.5° | 114.0° |
| C26 | C27 | C28 | 119.5° | 119.9° |
| C26 | C27 | H271 | 120.2° | 120.1° |
| N18 | C19 | C28 | 119.4° | 119.7° |
| C19 | N18 | C16 | 122.3° | 120.1° |
| C19 | N18 | H181 | 118.8° | 120.0° |
| C19 | C28 | C27 | 121.3° | 120.9° |
| C19 | C28 | H281 | 119.4° | 119.6° |
| N18 | C16 | C13 | 120.7° | 120.1° |
| N18 | C16 | O17 | 118.9° | 120.0° |
| C16 | N18 | H181 | 118.9° | 120.0° |
| C12 | C11 | C10 | 121.3° | 120.1° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C12 | C11 | H111 | 119.3° | 119.9° |
| C11 | C12 | H121 | 119.7° | 120.1° |
| C11 | C10 | N09 | 115.1° | 119.9° |
| C11 | C10 | C15 | 118.7° | 120.1° |
| C10 | C11 | H111 | 119.3° | 119.9° |
| C12 | C13 | C16 | 118.8° | 120.0° |
| C12 | C13 | C14 | 118.6° | 119.9° |
| C13 | C12 | H121 | 119.6° | 120.1° |
| C03 | C02 | C01 | 121.5° | 120.2° |
| C02 | C03 | C04 | 120.8° | 119.8° |
| C03 | C02 | H021 | 119.3° | 119.9° |
| C02 | C03 | H031 | 119.6° | 120.1° |
| C02 | C01 | C06 | 117.7° | 120.3° |
| C02 | C01 | H011 | 121.2° | 119.8° |
| C01 | C02 | H021 | 119.2° | 120.0° |
| C03 | C04 | C07 | 122.1° | 120.2° |
| C03 | C04 | C05 | 117.3° | 119.7° |
| C04 | C03 | H031 | 119.6° | 120.0° |
| C10 | N09 | C07 | 122.8° | 120.0° |
| N09 | C10 | C15 | 126.2° | 120.0° |
| C10 | N09 | H091 | 118.6° | 120.0° |
| N09 | C07 | C04 | 119.5° | 120.0° |
| N09 | C07 | O08 | 117.5° | 120.0° |
| C07 | N09 | H091 | 118.6° | 120.0° |
| C27 | C28 | H281 | 119.4° | 119.5° |
| C28 | C27 | H271 | 120.2° | 120.0° |
| C10 | C15 | C14 | 120.0° | 120.1° |
| C10 | C15 | H151 | 120.0° | 119.9° |
| C13 | C16 | O17 | 120.4° | 120.0° |
| C16 | C13 | C14 | 122.3° | 120.1° |
| C01 | C06 | C05 | 121.0° | 120.2° |
| C06 | C01 | H011 | 121.1° | 119.9° |
| C01 | C06 | H061 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C13 | C14 | H141 | 119.8° | 120.1° |
| C07 | C04 | C05 | 120.6° | 120.1° |
| C04 | C07 | O08 | 122.9° | 119.9° |
| C04 | C05 | C06 | 121.6° | 119.8° |
| C04 | C05 | H051 | 119.2° | 120.1° |
| C14 | C15 | H151 | 120.0° | 119.9° |
| C15 | C14 | H141 | 119.7° | 120.0° |
| C06 | C05 | H051 | 119.2° | 120.1° |
| C05 | C06 | H061 | 119.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | S30 | O32 | O31 | 117.5° | 123.0° |
| O33 | S30 | O32 | C23 | 124.5° | 123.0° |
| O33 | S30 | O31 | C23 | 123.6° | 113.6° |
| O33 | S30 | C23 | C22 | 0.3° | 23.5° |
| O33 | S30 | C23 | C24 | 179.6° | 156.4° |
| O33 | S30 | O31 | H1 | 118.4° | 66.5° |
| O32 | S30 | O31 | C23 | 117.9° | 113.5° |
| O32 | S30 | C23 | C22 | 124.5° | 156.5° |
| O32 | S30 | C23 | C24 | 55.5° | 23.5° |
| O32 | S30 | O31 | H1 | 0.0° | 66.5° |
| O31 | S30 | C23 | C22 | 123.7° | 90.0° |
| O31 | S30 | C23 | C24 | 56.3° | 90.0° |
| S30 | C23 | C22 | C24 | 180.0° | 180.0° |
| S30 | C23 | C22 | C21 | 179.8° | 180.0° |
| S30 | C23 | C24 | C25 | 179.8° | 180.0° |
| S30 | C23 | C22 | H221 | 0.2° | 0.0° |
| S30 | C23 | C24 | H241 | 0.2° | 0.0° |
| C23 | S30 | O31 | H1 | 118.0° | 180.0° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C21 | C20 | 179.9° | 179.9° |
| C23 | C22 | C21 | C26 | 0.2° | 0.0° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | O29 | 179.8° | 180.0° |
| C24 | C23 | C22 | H221 | 179.8° | 180.0° |
| C22 | C21 | C20 | C26 | 179.9° | 179.9° |
| C22 | C21 | C20 | C19 | 178.1° | 180.0° |
| C22 | C21 | C26 | C25 | 0.1° | 0.0° |
| C22 | C21 | C26 | C27 | 179.9° | 180.0° |
| C22 | C21 | C20 | H201 | 2.0° | 0.2° |
| C24 | C25 | C26 | C21 | 0.1° | 0.0° |
| C24 | C25 | C26 | O29 | 179.6° | 180.0° |
| C24 | C25 | C26 | C27 | 179.9° | 180.0° |
| C24 | C25 | O29 | H291 | 180.0° | 90.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.8° |
| C20 | C21 | C26 | C25 | 180.0° | 180.0° |
| C20 | C21 | C26 | C27 | 0.1° | 0.0° |
| C21 | C20 | C19 | N18 | 178.1° | 179.8° |
| C21 | C20 | C19 | C28 | 3.8° | 0.2° |
| C20 | C21 | C22 | H221 | 0.1° | 0.1° |
| C26 | C21 | C20 | C19 | 2.0° | 0.0° |
| C21 | C26 | C25 | C27 | 179.8° | 180.0° |
| C21 | C26 | C25 | O29 | 179.8° | 180.0° |
| C21 | C26 | C27 | C28 | 0.1° | 0.2° |
| C26 | C21 | C20 | H201 | 177.9° | 179.7° |
| C26 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C26 | C27 | H271 | 179.8° | 179.9° |
| C20 | C19 | N18 | C28 | 174.3° | 180.0° |
| C20 | C19 | N18 | C16 | 150.1° | 144.8° |
| C20 | C19 | C28 | C27 | 3.8° | 0.5° |
| C20 | C19 | C28 | H281 | 176.2° | 180.0° |
| C20 | C19 | N18 | H181 | 29.9° | 35.2° |
| C25 | C26 | C27 | C28 | 179.9° | 179.8° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C26 | C27 | H271 | 0.0° | 0.0° |
| C26 | C25 | O29 | H291 | 0.4° | 90.0° |
| O29 | C25 | C26 | C27 | 0.4° | 0.0° |
| O29 | C25 | C24 | H241 | 0.2° | 0.0° |
| C26 | C27 | C28 | C19 | 2.0° | 0.5° |
| C26 | C27 | C28 | H271 | 180.0° | 179.7° |
| C26 | C27 | C28 | H281 | 178.0° | 180.0° |
| C19 | N18 | C16 | H181 | 180.0° | 180.0° |
| N18 | C19 | C28 | C27 | 178.3° | 179.5° |
| C19 | N18 | C16 | C13 | 175.6° | 175.4° |
| C19 | N18 | C16 | O17 | 2.6° | 4.5° |
| N18 | C19 | C20 | H201 | 1.8° | 0.0° |
| N18 | C19 | C28 | H281 | 1.7° | 0.1° |
| C28 | C19 | N18 | C16 | 35.6° | 35.2° |
| C19 | C28 | C27 | H281 | 180.0° | 179.4° |
| C28 | C19 | C20 | H201 | 176.2° | 180.0° |
| C19 | C28 | C27 | H271 | 178.0° | 179.8° |
| C28 | C19 | N18 | H181 | 144.4° | 144.8° |
| N18 | C16 | C13 | C12 | 10.4° | 0.0° |
| N18 | C16 | C13 | O17 | 178.2° | 180.0° |
| N18 | C16 | C13 | C14 | 163.3° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | N09 | 179.8° | 179.7° |
| C12 | C11 | C10 | C15 | 0.5° | 0.1° |
| C11 | C12 | C13 | C16 | 178.1° | 180.0° |
| C11 | C12 | C13 | C14 | 4.2° | 0.0° |
| C10 | C11 | C12 | C13 | 2.8° | 0.1° |
| C11 | C10 | N09 | C15 | 179.7° | 179.6° |
| C11 | C10 | N09 | C07 | 167.8° | 35.5° |
| C11 | C10 | C15 | C14 | 0.2° | 0.1° |
| C11 | C10 | C15 | H151 | 179.8° | 180.0° |
| C10 | C11 | C12 | H121 | 177.3° | 179.9° |
| C11 | C10 | N09 | H091 | 12.2° | 144.5° |
| C12 | C13 | C16 | C14 | 173.7° | 180.0° |
| C12 | C13 | C16 | O17 | 171.4° | 180.0° |
| C12 | C13 | C14 | C15 | 3.4° | 0.0° |
| C13 | C12 | C11 | H111 | 177.2° | 180.0° |
| C12 | C13 | C14 | H141 | 176.5° | 180.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.5° | 0.0° |
| C02 | C03 | C04 | C07 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.9° | 0.1° |
| C03 | C02 | C01 | H011 | 179.5° | 179.7° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 179.6° | 179.7° |
| C03 | C04 | C07 | N09 | 0.7° | 180.0° |
| C03 | C04 | C07 | C05 | 179.2° | 179.9° |
| C03 | C04 | C07 | O08 | 177.9° | 0.0° |
| C03 | C04 | C05 | C06 | 1.1° | 0.0° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 178.9° | 180.0° |
| C10 | N09 | C07 | H091 | 180.0° | 180.0° |
| C10 | N09 | C07 | C04 | 179.9° | 175.4° |
| C10 | N09 | C07 | O08 | 2.8° | 4.6° |
| N09 | C10 | C15 | C14 | 179.5° | 179.7° |
| N09 | C10 | C15 | H151 | 0.5° | 0.4° |
| N09 | C10 | C11 | H111 | 0.2° | 0.4° |
| C07 | N09 | C10 | C15 | 12.4° | 144.9° |
| N09 | C07 | C04 | O08 | 177.1° | 180.0° |
| N09 | C07 | C04 | C05 | 180.0° | 0.0° |
| C10 | C15 | C14 | C13 | 1.3° | 0.1° |
| C10 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C10 | C11 | H111 | 179.5° | 180.0° |
| C10 | C15 | C14 | H141 | 178.7° | 180.0° |
| C15 | C10 | N09 | H091 | 167.6° | 35.1° |
| C16 | C13 | C14 | C15 | 177.2° | 180.0° |
| C16 | C13 | C12 | H121 | 1.9° | 0.0° |
| C16 | C13 | C14 | H141 | 2.8° | 0.1° |
| C13 | C16 | N18 | H181 | 4.4° | 4.6° |
| O17 | C16 | C13 | C14 | 14.9° | 0.0° |
| O17 | C16 | N18 | H181 | 177.3° | 175.4° |
| C01 | C06 | C05 | C04 | 0.4° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.7° |
| C06 | C01 | C02 | H021 | 179.5° | 180.0° |
| C01 | C06 | C05 | H051 | 179.5° | 179.9° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | H151 | 178.7° | 180.0° |
| C14 | C13 | C12 | H121 | 175.8° | 180.0° |
| C07 | C04 | C05 | C06 | 179.7° | 180.0° |
| C07 | C04 | C03 | H031 | 0.2° | 0.1° |
| C07 | C04 | C05 | H051 | 0.4° | 0.1° |
| C04 | C07 | N09 | H091 | 0.1° | 4.6° |
| C05 | C04 | C07 | O08 | 2.9° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C03 | H031 | 179.1° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 179.7° |
| O08 | C07 | N09 | H091 | 177.2° | 175.4° |
| C05 | C06 | C01 | H011 | 179.7° | 179.7° |
| H151 | C15 | C14 | H141 | 1.3° | 0.1° |
| H281 | C28 | C27 | H271 | 2.0° | 0.3° |
| H011 | C01 | C02 | H021 | 0.5° | 0.3° |
| H011 | C01 | C06 | H061 | 0.4° | 0.0° |
| H021 | C02 | C03 | H031 | 0.1° | 0.0° |
| H051 | C05 | C06 | H061 | 0.5° | 0.2° |
| H111 | C11 | C12 | H121 | 2.8° | 0.0° |
