A1EPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | S14 | doub | 1.42Å | 1.42Å | |
| S14 | O15 | doub | 1.42Å | 1.42Å | |
| S14 | O13 | sing | 1.52Å | 1.62Å | |
| S14 | O17 | sing | 1.52Å | 1.49Å | |
| O13 | N12 | sing | 1.42Å | 1.46Å | |
| S18 | C11 | sing | 1.76Å | 1.74Å | |
| S18 | C19 | sing | 1.81Å | 1.81Å | |
| N12 | C11 | doub | 1.29Å | 1.27Å | |
| O29 | C20 | sing | 1.43Å | 1.42Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| O28 | C21 | sing | 1.43Å | 1.42Å | |
| C19 | O24 | sing | 1.43Å | 1.42Å | |
| O24 | C23 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | O27 | sing | 1.43Å | 1.42Å | |
| C10 | C7 | sing | 1.51Å | 1.50Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C25 | O26 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N9 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| O26 | H16 | sing | 0.97Å | 0.95Å | |
| O27 | H17 | sing | 0.97Å | 0.95Å | |
| O28 | H18 | sing | 0.97Å | 0.95Å | |
| O29 | H19 | sing | 0.97Å | 0.95Å | |
| O17 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | S14 | O15 | 124.3° | 123.2° |
| O16 | S14 | O13 | 105.0° | 106.4° |
| O16 | S14 | O17 | 106.4° | 106.4° |
| O15 | S14 | O13 | 105.2° | 106.4° |
| O15 | S14 | O17 | 109.4° | 106.4° |
| O13 | S14 | O17 | 105.0° | 107.2° |
| S14 | O13 | N12 | 110.9° | 114.0° |
| S14 | O17 | H20 | 109.5° | 114.0° |
| O13 | N12 | C11 | 112.8° | 120.0° |
| C11 | S18 | C19 | 102.0° | 100.0° |
| S18 | C11 | N12 | 123.6° | 120.0° |
| S18 | C11 | C10 | 113.8° | 120.0° |
| S18 | C19 | C20 | 108.0° | 109.5° |
| S18 | C19 | O24 | 109.1° | 109.5° |
| S18 | C19 | H12 | 107.0° | 109.5° |
| N12 | C11 | C10 | 122.6° | 120.0° |
| O29 | C20 | C19 | 110.5° | 109.5° |
| O29 | C20 | C21 | 110.3° | 109.6° |
| O29 | C20 | H5 | 109.8° | 109.6° |
| C20 | O29 | H19 | 109.5° | 114.0° |
| C19 | C20 | C21 | 109.4° | 109.2° |
| C20 | C19 | O24 | 110.5° | 109.5° |
| C19 | C20 | H5 | 108.4° | 109.5° |
| C20 | C19 | H12 | 110.3° | 109.4° |
| C20 | C21 | O28 | 110.0° | 109.5° |
| C20 | C21 | C22 | 110.2° | 109.1° |
| C21 | C20 | H5 | 108.5° | 109.5° |
| C20 | C21 | H6 | 108.5° | 109.5° |
| C11 | C10 | C7 | 113.5° | 109.5° |
| C11 | C10 | H3 | 108.5° | 109.5° |
| C11 | C10 | H4 | 108.5° | 109.4° |
| O28 | C21 | C22 | 109.9° | 109.6° |
| O28 | C21 | H6 | 109.8° | 109.6° |
| C21 | O28 | H18 | 109.5° | 114.0° |
| C19 | O24 | C23 | 113.0° | 114.1° |
| O24 | C19 | H12 | 111.9° | 109.5° |
| O24 | C23 | C22 | 109.9° | 109.5° |
| O24 | C23 | C25 | 106.6° | 109.5° |
| O24 | C23 | H13 | 110.0° | 109.5° |
| C21 | C22 | C23 | 110.3° | 109.1° |
| C21 | C22 | O27 | 109.9° | 109.5° |
| C22 | C21 | H6 | 108.4° | 109.5° |
| C21 | C22 | H7 | 108.7° | 109.5° |
| C23 | C22 | O27 | 109.3° | 109.5° |
| C22 | C23 | C25 | 112.4° | 109.4° |
| C23 | C22 | H7 | 108.6° | 109.5° |
| C22 | C23 | H13 | 108.8° | 109.5° |
| O27 | C22 | H7 | 110.0° | 109.6° |
| C22 | O27 | H17 | 109.5° | 114.0° |
| C10 | C7 | C8 | 127.3° | 126.5° |
| C10 | C7 | C5 | 126.5° | 126.5° |
| C7 | C10 | H3 | 108.5° | 109.5° |
| C7 | C10 | H4 | 108.4° | 109.5° |
| C23 | C25 | O26 | 111.6° | 109.4° |
| C25 | C23 | H13 | 109.0° | 109.5° |
| C23 | C25 | H14 | 108.9° | 109.5° |
| C23 | C25 | H15 | 108.9° | 109.5° |
| O26 | C25 | H14 | 108.9° | 109.4° |
| O26 | C25 | H15 | 108.9° | 109.5° |
| C25 | O26 | H16 | 109.5° | 114.0° |
| C8 | C7 | C5 | 106.2° | 107.0° |
| C7 | C8 | N9 | 110.3° | 109.9° |
| C7 | C8 | H2 | 124.8° | 125.0° |
| C7 | C5 | C6 | 134.4° | 134.0° |
| C7 | C5 | C4 | 107.0° | 106.0° |
| C8 | N9 | C4 | 109.0° | 109.9° |
| N9 | C8 | H2 | 124.9° | 125.0° |
| C8 | N9 | H11 | 125.5° | 125.1° |
| C6 | C5 | C4 | 118.6° | 119.9° |
| C5 | C6 | C1 | 119.8° | 119.7° |
| C5 | C6 | H1 | 120.1° | 120.1° |
| C5 | C4 | N9 | 107.5° | 107.1° |
| C5 | C4 | C3 | 121.8° | 119.4° |
| N9 | C4 | C3 | 130.6° | 133.5° |
| C4 | N9 | H11 | 125.5° | 125.1° |
| C6 | C1 | C2 | 120.8° | 120.6° |
| C1 | C6 | H1 | 120.1° | 120.2° |
| C6 | C1 | H8 | 119.6° | 119.7° |
| C4 | C3 | C2 | 118.3° | 119.7° |
| C4 | C3 | H10 | 120.8° | 120.1° |
| C1 | C2 | C3 | 120.7° | 120.7° |
| C2 | C1 | H8 | 119.6° | 119.7° |
| C1 | C2 | H9 | 119.6° | 119.7° |
| C3 | C2 | H9 | 119.7° | 119.6° |
| C2 | C3 | H10 | 120.8° | 120.2° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | S14 | O15 | O13 | 120.7° | 123.0° |
| O16 | S14 | O15 | O17 | 127.0° | 123.0° |
| O16 | S14 | O13 | O17 | 112.0° | 113.6° |
| O16 | S14 | O13 | N12 | 143.2° | 40.3° |
| O16 | S14 | O17 | H20 | 0.0° | 66.5° |
| O15 | S14 | O13 | O17 | 115.4° | 113.5° |
| O15 | S14 | O13 | N12 | 84.1° | 173.3° |
| O15 | S14 | O17 | H20 | 136.5° | 66.5° |
| S14 | O13 | N12 | C11 | 133.5° | 175.2° |
| O13 | S14 | O17 | H20 | 111.0° | 180.0° |
| O17 | S14 | O13 | N12 | 31.2° | 73.2° |
| O13 | N12 | C11 | S18 | 30.6° | 1.2° |
| O13 | N12 | C11 | C10 | 148.8° | 178.8° |
| S18 | C11 | N12 | C10 | 179.4° | 180.0° |
| C11 | S18 | C19 | C20 | 175.1° | 163.7° |
| C11 | S18 | C19 | O24 | 64.7° | 76.3° |
| S18 | C11 | C10 | C7 | 119.3° | 180.0° |
| S18 | C11 | C10 | H3 | 1.3° | 60.0° |
| S18 | C11 | C10 | H4 | 120.1° | 60.0° |
| C11 | S18 | C19 | H12 | 56.4° | 43.7° |
| C19 | S18 | C11 | N12 | 174.9° | 177.3° |
| S18 | C19 | C20 | O29 | 61.9° | 62.5° |
| S18 | C19 | C20 | O24 | 119.2° | 120.0° |
| S18 | C19 | C20 | H12 | 116.6° | 120.0° |
| S18 | C19 | C20 | C21 | 176.5° | 177.6° |
| C19 | S18 | C11 | C10 | 4.5° | 2.8° |
| S18 | C19 | O24 | H12 | 118.2° | 120.0° |
| S18 | C19 | O24 | C23 | 179.9° | 178.9° |
| S18 | C19 | C20 | H5 | 58.4° | 57.7° |
| N12 | C11 | C10 | C7 | 61.3° | 0.1° |
| N12 | C11 | C10 | H3 | 178.1° | 120.0° |
| N12 | C11 | C10 | H4 | 59.3° | 120.0° |
| O29 | C20 | C19 | C21 | 121.6° | 120.0° |
| O29 | C20 | C19 | H5 | 120.3° | 120.2° |
| O29 | C20 | C21 | H5 | 120.2° | 120.2° |
| O29 | C20 | C21 | O28 | 62.8° | 63.2° |
| O29 | C20 | C19 | O24 | 178.9° | 177.5° |
| O29 | C20 | C21 | C22 | 175.9° | 176.9° |
| O29 | C20 | C21 | H6 | 57.3° | 57.0° |
| O29 | C20 | C19 | H12 | 54.7° | 57.5° |
| C19 | C20 | C21 | H5 | 118.0° | 119.8° |
| C19 | C20 | C21 | O28 | 175.5° | 176.9° |
| C20 | C19 | O24 | H12 | 123.3° | 120.0° |
| C20 | C19 | O24 | C23 | 61.5° | 61.1° |
| C19 | C20 | C21 | C22 | 54.2° | 56.9° |
| C19 | C20 | C21 | H6 | 64.4° | 62.9° |
| C19 | C20 | O29 | H19 | 180.0° | 60.0° |
| C20 | C21 | O28 | C22 | 121.6° | 119.6° |
| C20 | C21 | O28 | H6 | 119.3° | 120.2° |
| C21 | C20 | C19 | O24 | 57.2° | 57.6° |
| C20 | C21 | C22 | H6 | 118.6° | 119.9° |
| C20 | C21 | C22 | C23 | 54.0° | 56.9° |
| C20 | C21 | C22 | O27 | 174.6° | 176.9° |
| C20 | C21 | C22 | H7 | 65.0° | 62.9° |
| C21 | C20 | C19 | H12 | 67.0° | 62.4° |
| C20 | C21 | O28 | H18 | 180.0° | 59.9° |
| C21 | C20 | O29 | H19 | 58.9° | 179.7° |
| C11 | C10 | C7 | H3 | 120.6° | 120.0° |
| C11 | C10 | C7 | H4 | 120.6° | 119.9° |
| C11 | C10 | C7 | C8 | 62.1° | 95.0° |
| C11 | C10 | C7 | C5 | 118.3° | 84.7° |
| C11 | C10 | H3 | H4 | 118.2° | 120.0° |
| O28 | C21 | C22 | H6 | 120.0° | 120.2° |
| O28 | C21 | C22 | C23 | 175.5° | 176.9° |
| O28 | C21 | C22 | O27 | 64.0° | 63.2° |
| O28 | C21 | C20 | H5 | 57.5° | 57.0° |
| O28 | C21 | C22 | H7 | 56.5° | 57.0° |
| C19 | O24 | C23 | C22 | 60.4° | 61.1° |
| C19 | O24 | C23 | C25 | 177.5° | 178.9° |
| O24 | C19 | C20 | H5 | 60.8° | 62.3° |
| C19 | O24 | C23 | H13 | 59.4° | 58.9° |
| O24 | C23 | C22 | C21 | 55.7° | 57.6° |
| O24 | C23 | C22 | C25 | 118.6° | 120.0° |
| O24 | C23 | C22 | H13 | 120.6° | 120.0° |
| O24 | C23 | C22 | O27 | 176.6° | 177.5° |
| O24 | C23 | C25 | H13 | 118.7° | 120.0° |
| O24 | C23 | C25 | O26 | 66.4° | 65.1° |
| O24 | C23 | C22 | H7 | 63.3° | 62.3° |
| C23 | O24 | C19 | H12 | 61.8° | 58.9° |
| O24 | C23 | C25 | H14 | 173.3° | 175.0° |
| O24 | C23 | C25 | H15 | 53.9° | 55.0° |
| C21 | C22 | C23 | O27 | 120.9° | 119.9° |
| C21 | C22 | C23 | H7 | 119.0° | 119.9° |
| C21 | C22 | O27 | H7 | 119.6° | 120.2° |
| C21 | C22 | C23 | C25 | 174.3° | 177.6° |
| C22 | C21 | C20 | H5 | 63.8° | 62.9° |
| C21 | C22 | C23 | H13 | 64.9° | 62.4° |
| C21 | C22 | O27 | H17 | 180.0° | 60.0° |
| C22 | C21 | O28 | H18 | 58.4° | 179.6° |
| C23 | C22 | O27 | H7 | 119.2° | 120.1° |
| C22 | C23 | C25 | H13 | 120.8° | 120.0° |
| C22 | C23 | C25 | O26 | 173.1° | 175.0° |
| C23 | C22 | C21 | H6 | 64.6° | 62.9° |
| C22 | C23 | C25 | H14 | 52.8° | 55.0° |
| C22 | C23 | C25 | H15 | 66.6° | 65.0° |
| C23 | C22 | O27 | H17 | 58.8° | 179.7° |
| O27 | C22 | C23 | C25 | 64.8° | 62.5° |
| O27 | C22 | C21 | H6 | 56.0° | 57.0° |
| O27 | C22 | C23 | H13 | 56.0° | 57.5° |
| C10 | C7 | C8 | C5 | 179.7° | 179.8° |
| C10 | C7 | C8 | N9 | 179.7° | 180.0° |
| C10 | C7 | C5 | C6 | 0.1° | 0.2° |
| C10 | C7 | C5 | C4 | 179.7° | 179.8° |
| C10 | C7 | C8 | H2 | 0.3° | 0.2° |
| C7 | C10 | H3 | H4 | 118.2° | 120.0° |
| C23 | C25 | O26 | H14 | 120.3° | 120.0° |
| C23 | C25 | O26 | H15 | 120.3° | 120.0° |
| C25 | C23 | C22 | H7 | 55.3° | 57.7° |
| C23 | C25 | H14 | H15 | 119.0° | 120.0° |
| C23 | C25 | O26 | H16 | 180.0° | 180.0° |
| O26 | C25 | C23 | H13 | 52.3° | 54.9° |
| O26 | C25 | H14 | H15 | 119.0° | 120.1° |
| C7 | C8 | N9 | H2 | 180.0° | 179.8° |
| C8 | C7 | C5 | C6 | 179.8° | 180.0° |
| C8 | C7 | C5 | C4 | 0.0° | 0.1° |
| C7 | C8 | N9 | C4 | 0.0° | 0.3° |
| C8 | C7 | C10 | H3 | 177.3° | 25.0° |
| C8 | C7 | C10 | H4 | 58.5° | 145.0° |
| C7 | C8 | N9 | H11 | 179.9° | 180.0° |
| C5 | C7 | C8 | N9 | 0.0° | 0.2° |
| C7 | C5 | C6 | C4 | 179.8° | 179.9° |
| C7 | C5 | C4 | N9 | 0.0° | 0.1° |
| C7 | C5 | C6 | C1 | 179.7° | 179.9° |
| C7 | C5 | C4 | C3 | 179.8° | 180.0° |
| C7 | C5 | C6 | H1 | 0.2° | 0.0° |
| C5 | C7 | C8 | H2 | 179.9° | 180.0° |
| C5 | C7 | C10 | H3 | 2.3° | 155.3° |
| C5 | C7 | C10 | H4 | 121.1° | 35.2° |
| C8 | N9 | C4 | C5 | 0.0° | 0.3° |
| C8 | N9 | C4 | H11 | 180.0° | 179.7° |
| C8 | N9 | C4 | C3 | 179.7° | 179.9° |
| C6 | C5 | C4 | N9 | 179.9° | 179.8° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H8 | 180.0° | 180.0° |
| C5 | C4 | N9 | C3 | 179.8° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H10 | 179.9° | 179.9° |
| C5 | C4 | N9 | H11 | 179.9° | 180.0° |
| N9 | C4 | C3 | C2 | 179.8° | 179.8° |
| C4 | N9 | C8 | H2 | 179.9° | 179.9° |
| N9 | C4 | C3 | H10 | 0.2° | 0.3° |
| C6 | C1 | C2 | H8 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H9 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | H9 | 179.9° | 180.0° |
| C3 | C4 | N9 | H11 | 0.3° | 0.2° |
| C1 | C2 | C3 | H9 | 180.0° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H10 | 179.9° | 180.0° |
| C3 | C2 | C1 | H8 | 179.9° | 179.9° |
| H1 | C6 | C1 | H8 | 0.0° | 0.0° |
| H2 | C8 | N9 | H11 | 0.1° | 0.2° |
| H5 | C20 | C21 | H6 | 177.6° | 177.2° |
| H5 | C20 | C19 | H12 | 175.0° | 177.7° |
| H5 | C20 | O29 | H19 | 60.5° | 60.1° |
| H6 | C21 | C22 | H7 | 176.4° | 177.2° |
| H6 | C21 | O28 | H18 | 60.7° | 60.2° |
| H7 | C22 | C23 | H13 | 176.1° | 177.7° |
| H7 | C22 | O27 | H17 | 60.4° | 60.2° |
| H8 | C1 | C2 | H9 | 0.0° | 0.0° |
| H9 | C2 | C3 | H10 | 0.1° | 0.1° |
| H13 | C23 | C25 | H14 | 68.0° | 65.0° |
| H13 | C23 | C25 | H15 | 172.7° | 175.0° |
| H14 | C25 | O26 | H16 | 59.7° | 60.1° |
| H15 | C25 | O26 | H16 | 59.7° | 60.0° |
