A1L5X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S23 | doub | 1.42Å | 1.51Å | |
| O29 | S27 | doub | 1.42Å | 1.51Å | |
| O26 | S23 | doub | 1.42Å | 1.51Å | |
| O30 | S27 | doub | 1.42Å | 1.52Å | |
| O25 | S23 | sing | 1.52Å | 1.52Å | |
| O28 | S27 | sing | 1.52Å | 1.51Å | |
| S23 | C16 | sing | 1.76Å | 1.82Å | |
| S27 | C06 | sing | 1.76Å | 1.82Å | |
| C16 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.37Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C03 | sing | 1.42Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | O22 | sing | 1.36Å | 1.41Å | |
| C04 | C03 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | O31 | sing | 1.36Å | 1.41Å | |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.46Å | |
| C12 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.47Å | |
| C10 | C01 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å | |
| O31 | H311 | sing | 0.97Å | 0.95Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å | |
| O28 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S23 | O26 | 111.6° | 123.2° |
| O24 | S23 | O25 | 101.0° | 106.4° |
| O24 | S23 | C16 | 111.1° | 106.4° |
| O29 | S27 | O30 | 112.1° | 123.1° |
| O29 | S27 | O28 | 100.7° | 106.4° |
| O29 | S27 | C06 | 111.5° | 106.4° |
| O26 | S23 | O25 | 111.9° | 106.4° |
| O26 | S23 | C16 | 109.5° | 106.4° |
| O30 | S27 | O28 | 110.5° | 106.4° |
| O30 | S27 | C06 | 109.4° | 106.4° |
| O25 | S23 | C16 | 111.6° | 107.2° |
| S23 | O25 | H1 | 109.5° | 114.1° |
| O28 | S27 | C06 | 112.5° | 107.2° |
| S27 | O28 | H2 | 109.5° | 114.0° |
| S23 | C16 | C15 | 118.2° | 119.5° |
| S23 | C16 | C17 | 121.6° | 119.5° |
| S27 | C06 | C07 | 119.8° | 119.5° |
| S27 | C06 | C05 | 120.0° | 119.5° |
| C15 | C16 | C17 | 120.2° | 121.1° |
| C16 | C15 | C14 | 120.1° | 119.8° |
| C16 | C15 | H151 | 119.9° | 120.1° |
| C16 | C17 | C18 | 120.0° | 120.9° |
| C16 | C17 | H171 | 120.0° | 119.6° |
| C07 | C06 | C05 | 120.2° | 121.0° |
| C06 | C07 | C08 | 120.3° | 119.8° |
| C06 | C07 | H071 | 119.8° | 120.1° |
| C06 | C05 | C04 | 120.0° | 120.9° |
| C06 | C05 | H051 | 120.0° | 119.5° |
| C15 | C14 | C13 | 119.4° | 121.2° |
| C15 | C14 | C19 | 119.8° | 119.4° |
| C14 | C15 | H151 | 119.9° | 120.1° |
| C07 | C08 | C09 | 120.6° | 121.1° |
| C07 | C08 | C03 | 119.0° | 119.4° |
| C08 | C07 | H071 | 119.8° | 120.1° |
| C17 | C18 | C19 | 119.5° | 119.6° |
| C17 | C18 | O22 | 120.0° | 120.2° |
| C18 | C17 | H171 | 120.0° | 119.5° |
| C05 | C04 | C03 | 119.6° | 119.6° |
| C05 | C04 | O31 | 120.1° | 120.2° |
| C04 | C05 | H051 | 120.0° | 119.5° |
| C13 | C14 | C19 | 120.8° | 119.5° |
| C14 | C13 | C12 | 119.9° | 119.5° |
| C14 | C13 | H131 | 120.1° | 120.3° |
| C14 | C19 | C18 | 120.3° | 119.3° |
| C14 | C19 | C20 | 119.1° | 119.6° |
| C09 | C08 | C03 | 120.4° | 119.4° |
| C08 | C09 | C10 | 119.5° | 119.5° |
| C08 | C09 | H091 | 120.3° | 120.3° |
| C08 | C03 | C04 | 120.7° | 119.3° |
| C08 | C03 | C02 | 119.8° | 119.6° |
| C19 | C18 | O22 | 120.6° | 120.2° |
| C18 | C19 | C20 | 120.6° | 121.1° |
| C18 | O22 | H221 | 109.5° | 114.0° |
| C03 | C04 | O31 | 120.2° | 120.2° |
| C04 | C03 | C02 | 119.5° | 121.1° |
| C04 | O31 | H311 | 109.5° | 114.0° |
| C09 | C10 | N11 | 125.4° | 119.6° |
| C09 | C10 | C01 | 119.4° | 120.7° |
| C10 | C09 | H091 | 120.3° | 120.3° |
| C13 | C12 | N11 | 123.9° | 119.7° |
| C13 | C12 | C21 | 119.3° | 120.7° |
| C12 | C13 | H131 | 120.1° | 120.2° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C19 | C20 | H201 | 119.9° | 120.0° |
| C03 | C02 | C01 | 119.9° | 120.0° |
| C03 | C02 | H021 | 120.0° | 120.1° |
| N11 | C12 | C21 | 116.8° | 119.6° |
| C12 | N11 | C10 | 127.6° | 120.0° |
| C12 | N11 | H111 | 116.2° | 120.0° |
| C12 | C21 | C20 | 120.7° | 120.9° |
| C12 | C21 | H211 | 119.6° | 119.6° |
| N11 | C10 | C01 | 115.2° | 119.7° |
| C10 | N11 | H111 | 116.2° | 120.0° |
| C10 | C01 | C02 | 121.1° | 120.9° |
| C10 | C01 | H011 | 119.5° | 119.5° |
| C21 | C20 | H201 | 119.9° | 120.0° |
| C20 | C21 | H211 | 119.6° | 119.5° |
| C02 | C01 | H011 | 119.4° | 119.6° |
| C01 | C02 | H021 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S23 | O26 | O25 | 112.4° | 122.9° |
| O24 | S23 | O26 | C16 | 123.4° | 123.0° |
| O24 | S23 | O25 | C16 | 118.1° | 113.5° |
| O24 | S23 | C16 | C15 | 81.9° | 23.5° |
| O24 | S23 | C16 | C17 | 98.1° | 156.4° |
| O24 | S23 | O25 | H1 | 0.0° | 66.5° |
| O29 | S27 | O30 | O28 | 111.4° | 123.0° |
| O29 | S27 | O30 | C06 | 124.2° | 122.9° |
| O29 | S27 | O28 | C06 | 118.8° | 113.6° |
| O29 | S27 | C06 | C07 | 2.7° | 156.4° |
| O29 | S27 | C06 | C05 | 176.9° | 23.6° |
| O29 | S27 | O28 | H2 | 0.0° | 66.5° |
| O26 | S23 | O25 | C16 | 123.1° | 113.5° |
| O26 | S23 | C16 | C15 | 41.8° | 156.4° |
| O26 | S23 | C16 | C17 | 138.3° | 23.5° |
| O26 | S23 | O25 | H1 | 118.8° | 66.4° |
| O30 | S27 | O28 | C06 | 122.6° | 113.5° |
| O30 | S27 | C06 | C07 | 127.2° | 23.6° |
| O30 | S27 | C06 | C05 | 52.3° | 156.5° |
| O30 | S27 | O28 | H2 | 118.6° | 66.4° |
| O25 | S23 | C16 | C15 | 166.2° | 90.0° |
| O25 | S23 | C16 | C17 | 13.8° | 90.1° |
| O28 | S27 | C06 | C07 | 109.5° | 90.0° |
| O28 | S27 | C06 | C05 | 70.9° | 89.9° |
| S23 | C16 | C15 | C17 | 179.9° | 179.9° |
| S23 | C16 | C15 | C14 | 179.8° | 180.0° |
| S23 | C16 | C17 | C18 | 179.8° | 179.9° |
| S23 | C16 | C15 | H151 | 0.2° | 0.0° |
| S23 | C16 | C17 | H171 | 0.2° | 0.1° |
| C16 | S23 | O25 | H1 | 118.1° | 180.0° |
| S27 | C06 | C07 | C05 | 179.6° | 179.9° |
| S27 | C06 | C07 | C08 | 179.9° | 179.9° |
| S27 | C06 | C05 | C04 | 179.9° | 180.0° |
| S27 | C06 | C05 | H051 | 0.2° | 0.1° |
| S27 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | S27 | O28 | H2 | 118.7° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.6° | 0.0° |
| C15 | C16 | C17 | H171 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C16 | C17 | C18 | O22 | 179.7° | 180.0° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.6° | 0.1° |
| C06 | C07 | C08 | C09 | 179.6° | 179.7° |
| C06 | C07 | C08 | C03 | 0.2° | 0.1° |
| C07 | C06 | C05 | H051 | 179.4° | 180.0° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C06 | C05 | C04 | O31 | 179.5° | 180.0° |
| C05 | C06 | C07 | H071 | 179.7° | 180.0° |
| C15 | C14 | C13 | C19 | 179.3° | 180.0° |
| C15 | C14 | C19 | C18 | 0.6° | 0.0° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C19 | C20 | 179.9° | 180.0° |
| C15 | C14 | C13 | H131 | 0.0° | 0.2° |
| C07 | C08 | C09 | C03 | 179.3° | 179.8° |
| C07 | C08 | C03 | C04 | 0.5° | 0.1° |
| C07 | C08 | C09 | C10 | 180.0° | 179.7° |
| C07 | C08 | C03 | C02 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 0.0° | 0.0° |
| C17 | C18 | C19 | C14 | 0.2° | 0.1° |
| C17 | C18 | C19 | O22 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 179.7° | 179.9° |
| C17 | C18 | O22 | H221 | 180.0° | 89.9° |
| C05 | C04 | C03 | C08 | 0.2° | 0.1° |
| C05 | C04 | C03 | O31 | 179.9° | 179.9° |
| C05 | C04 | C03 | C02 | 179.6° | 180.0° |
| C05 | C04 | O31 | H311 | 180.0° | 90.0° |
| C13 | C14 | C19 | C18 | 179.9° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C13 | C14 | C19 | C20 | 0.6° | 0.0° |
| C14 | C13 | C12 | N11 | 179.3° | 179.8° |
| C14 | C13 | C12 | C21 | 0.6° | 0.2° |
| C13 | C14 | C15 | H151 | 0.1° | 0.0° |
| C14 | C19 | C18 | C20 | 179.5° | 180.0° |
| C14 | C19 | C18 | O22 | 179.8° | 180.0° |
| C19 | C14 | C13 | C12 | 0.7° | 0.1° |
| C14 | C19 | C20 | C21 | 0.4° | 0.3° |
| C19 | C14 | C13 | H131 | 179.3° | 179.7° |
| C19 | C14 | C15 | H151 | 179.4° | 180.0° |
| C14 | C19 | C20 | H201 | 179.5° | 180.0° |
| C09 | C08 | C03 | C04 | 179.8° | 179.7° |
| C08 | C09 | C10 | H091 | 180.0° | 179.7° |
| C09 | C08 | C03 | C02 | 0.8° | 0.2° |
| C08 | C09 | C10 | N11 | 178.8° | 179.7° |
| C08 | C09 | C10 | C01 | 0.1° | 0.5° |
| C09 | C08 | C07 | H071 | 0.5° | 0.3° |
| C08 | C03 | C04 | C02 | 179.4° | 179.9° |
| C08 | C03 | C04 | O31 | 180.0° | 180.0° |
| C03 | C08 | C09 | C10 | 0.7° | 0.5° |
| C08 | C03 | C02 | C01 | 0.1° | 0.1° |
| C08 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C08 | C07 | H071 | 179.8° | 179.9° |
| C03 | C08 | C09 | H091 | 179.3° | 179.8° |
| C18 | C19 | C20 | C21 | 180.0° | 179.7° |
| C19 | C18 | C17 | H171 | 179.7° | 180.0° |
| C18 | C19 | C20 | H201 | 0.0° | 0.0° |
| C19 | C18 | O22 | H221 | 0.0° | 89.9° |
| O22 | C18 | C19 | C20 | 0.3° | 0.1° |
| O22 | C18 | C17 | H171 | 0.3° | 0.1° |
| C04 | C03 | C02 | C01 | 179.5° | 179.9° |
| C04 | C03 | C02 | H021 | 0.5° | 0.1° |
| C03 | C04 | C05 | H051 | 179.6° | 180.0° |
| C03 | C04 | O31 | H311 | 0.1° | 90.1° |
| O31 | C04 | C03 | C02 | 0.5° | 0.1° |
| O31 | C04 | C05 | H051 | 0.5° | 0.1° |
| C09 | C10 | N11 | C12 | 1.0° | 30.8° |
| C09 | C10 | N11 | C01 | 178.7° | 179.7° |
| C09 | C10 | C01 | C02 | 0.9° | 0.3° |
| C09 | C10 | C01 | H011 | 179.1° | 179.8° |
| C09 | C10 | N11 | H111 | 179.1° | 149.2° |
| C13 | C12 | N11 | C21 | 179.9° | 180.0° |
| C13 | C12 | N11 | C10 | 22.9° | 30.5° |
| C13 | C12 | C21 | C20 | 0.5° | 0.6° |
| C13 | C12 | C21 | H211 | 179.5° | 179.9° |
| C13 | C12 | N11 | H111 | 157.1° | 149.4° |
| C19 | C20 | C21 | C12 | 0.4° | 0.6° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | H211 | 179.6° | 180.0° |
| C03 | C02 | C01 | C10 | 0.8° | 0.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 179.2° | 179.9° |
| C12 | N11 | C10 | H111 | 180.0° | 179.9° |
| C12 | N11 | C10 | C01 | 179.7° | 149.4° |
| N11 | C12 | C21 | C20 | 179.4° | 179.4° |
| N11 | C12 | C13 | H131 | 0.7° | 0.0° |
| N11 | C12 | C21 | H211 | 0.6° | 0.0° |
| C21 | C12 | N11 | C10 | 157.0° | 149.5° |
| C12 | C21 | C20 | H211 | 180.0° | 179.4° |
| C21 | C12 | C13 | H131 | 179.4° | 180.0° |
| C12 | C21 | C20 | H201 | 179.6° | 179.7° |
| C21 | C12 | N11 | H111 | 23.0° | 30.6° |
| N11 | C10 | C01 | C02 | 179.7° | 180.0° |
| N11 | C10 | C01 | H011 | 0.3° | 0.0° |
| N11 | C10 | C09 | H091 | 1.2° | 0.0° |
| C10 | C01 | C02 | H011 | 180.0° | 180.0° |
| C10 | C01 | C02 | H021 | 179.2° | 180.0° |
| C01 | C10 | C09 | H091 | 179.8° | 179.8° |
| C01 | C10 | N11 | H111 | 0.4° | 30.5° |
| H011 | C01 | C02 | H021 | 0.8° | 0.0° |
| H201 | C20 | C21 | H211 | 0.4° | 0.3° |
