A1EP2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S10 | doub | 1.42Å | 1.46Å | |
| S10 | O11 | doub | 1.42Å | 1.37Å | |
| S10 | O12 | sing | 1.52Å | 1.34Å | |
| S10 | O9 | sing | 1.52Å | 1.62Å | |
| O9 | N8 | sing | 1.42Å | 1.47Å | |
| O24 | C17 | sing | 1.43Å | 1.41Å | |
| N8 | C7 | doub | 1.29Å | 1.28Å | |
| C16 | O25 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| S14 | C7 | sing | 1.76Å | 1.73Å | |
| S14 | C15 | sing | 1.81Å | 1.81Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| O20 | C15 | sing | 1.43Å | 1.41Å | |
| O20 | C19 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | O23 | sing | 1.43Å | 1.42Å | |
| C21 | C19 | sing | 1.53Å | 1.51Å | |
| C21 | O22 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | S2 | sing | 1.81Å | 1.79Å | |
| C3 | S2 | sing | 1.81Å | 1.80Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| O22 | H19 | sing | 0.97Å | 0.95Å | |
| O23 | H20 | sing | 0.97Å | 0.95Å | |
| O24 | H21 | sing | 0.97Å | 0.95Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å | |
| O12 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S10 | O11 | 110.9° | 123.1° |
| O13 | S10 | O12 | 108.5° | 106.4° |
| O13 | S10 | O9 | 103.6° | 106.4° |
| O11 | S10 | O12 | 124.6° | 106.4° |
| O11 | S10 | O9 | 104.0° | 106.4° |
| O12 | S10 | O9 | 102.8° | 107.2° |
| S10 | O12 | H23 | 109.5° | 114.0° |
| S10 | O9 | N8 | 111.3° | 114.0° |
| O9 | N8 | C7 | 113.1° | 120.0° |
| O24 | C17 | C16 | 107.2° | 109.6° |
| O24 | C17 | C18 | 110.6° | 109.5° |
| O24 | C17 | H8 | 110.2° | 109.5° |
| C17 | O24 | H21 | 109.5° | 114.0° |
| N8 | C7 | S14 | 123.2° | 120.0° |
| N8 | C7 | C6 | 121.6° | 120.0° |
| O25 | C16 | C17 | 108.3° | 109.5° |
| O25 | C16 | C15 | 111.0° | 109.5° |
| O25 | C16 | H16 | 110.5° | 109.5° |
| C16 | O25 | H22 | 109.5° | 114.0° |
| C17 | C16 | C15 | 108.6° | 109.1° |
| C16 | C17 | C18 | 111.2° | 109.0° |
| C16 | C17 | H8 | 108.9° | 109.6° |
| C17 | C16 | H16 | 109.2° | 109.6° |
| C16 | C15 | S14 | 107.6° | 109.4° |
| C16 | C15 | O20 | 109.4° | 109.4° |
| C16 | C15 | H7 | 110.4° | 109.5° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C7 | S14 | C15 | 116.6° | 100.0° |
| S14 | C7 | C6 | 115.2° | 119.9° |
| S14 | C15 | O20 | 110.4° | 109.5° |
| S14 | C15 | H7 | 107.0° | 109.5° |
| C17 | C18 | C19 | 110.9° | 109.1° |
| C17 | C18 | O23 | 109.7° | 109.5° |
| C18 | C17 | H8 | 108.8° | 109.6° |
| C17 | C18 | H17 | 109.0° | 109.6° |
| C7 | C6 | C5 | 112.8° | 109.4° |
| C7 | C6 | H5 | 108.6° | 109.5° |
| C7 | C6 | H6 | 108.6° | 109.5° |
| C15 | O20 | C19 | 112.1° | 114.1° |
| O20 | C15 | H7 | 112.0° | 109.5° |
| O20 | C19 | C18 | 110.1° | 109.4° |
| O20 | C19 | C21 | 106.5° | 109.5° |
| O20 | C19 | H18 | 109.9° | 109.5° |
| C19 | C18 | O23 | 108.0° | 109.5° |
| C18 | C19 | C21 | 112.7° | 109.5° |
| C19 | C18 | H17 | 108.9° | 109.5° |
| C18 | C19 | H18 | 108.7° | 109.5° |
| O23 | C18 | H17 | 110.3° | 109.6° |
| C18 | O23 | H20 | 109.5° | 114.0° |
| C19 | C21 | O22 | 110.5° | 109.4° |
| C19 | C21 | H9 | 109.2° | 109.5° |
| C19 | C21 | H10 | 109.2° | 109.5° |
| C21 | C19 | H18 | 108.9° | 109.5° |
| O22 | C21 | H9 | 109.2° | 109.4° |
| O22 | C21 | H10 | 109.2° | 109.5° |
| C21 | O22 | H19 | 109.5° | 114.0° |
| C6 | C5 | C4 | 111.5° | 109.5° |
| C6 | C5 | H3 | 108.9° | 109.5° |
| C6 | C5 | H4 | 109.0° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.4° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | C4 | C3 | 114.3° | 109.5° |
| C5 | C4 | H1 | 108.3° | 109.5° |
| C5 | C4 | H2 | 108.3° | 109.5° |
| C4 | C5 | H3 | 109.0° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C4 | C3 | S2 | 112.0° | 109.5° |
| C3 | C4 | H1 | 108.3° | 109.5° |
| C3 | C4 | H2 | 108.3° | 109.5° |
| C4 | C3 | H14 | 108.8° | 109.5° |
| C4 | C3 | H15 | 108.8° | 109.5° |
| C1 | S2 | C3 | 100.8° | 103.0° |
| S2 | C1 | H11 | 109.5° | 109.5° |
| S2 | C1 | H12 | 109.5° | 109.4° |
| S2 | C1 | H13 | 109.5° | 109.5° |
| S2 | C3 | H14 | 108.8° | 109.5° |
| S2 | C3 | H15 | 108.8° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S10 | O11 | O12 | 132.5° | 122.9° |
| O13 | S10 | O11 | O9 | 110.8° | 123.0° |
| O13 | S10 | O12 | O9 | 109.3° | 113.5° |
| O13 | S10 | O9 | N8 | 171.2° | 172.4° |
| O13 | S10 | O12 | H23 | 0.0° | 66.5° |
| O11 | S10 | O12 | O9 | 117.2° | 113.6° |
| O11 | S10 | O9 | N8 | 72.7° | 39.4° |
| O11 | S10 | O12 | H23 | 133.5° | 66.4° |
| O12 | S10 | O9 | N8 | 58.3° | 74.1° |
| S10 | O9 | N8 | C7 | 135.1° | 175.0° |
| O9 | S10 | O12 | H23 | 109.3° | 180.0° |
| O9 | N8 | C7 | S14 | 8.4° | 5.2° |
| O9 | N8 | C7 | C6 | 171.5° | 174.8° |
| O24 | C17 | C16 | O25 | 64.3° | 63.2° |
| O24 | C17 | C16 | C18 | 121.0° | 119.9° |
| O24 | C17 | C16 | H8 | 119.2° | 120.2° |
| O24 | C17 | C16 | C15 | 175.0° | 176.9° |
| O24 | C17 | C18 | H8 | 121.2° | 120.2° |
| O24 | C17 | C18 | C19 | 170.0° | 177.0° |
| O24 | C17 | C18 | O23 | 70.8° | 63.2° |
| O24 | C17 | C16 | H16 | 56.1° | 57.0° |
| O24 | C17 | C18 | H17 | 50.1° | 57.0° |
| N8 | C7 | S14 | C6 | 179.9° | 180.0° |
| N8 | C7 | S14 | C15 | 144.7° | 176.2° |
| N8 | C7 | C6 | C5 | 104.6° | 0.0° |
| N8 | C7 | C6 | H5 | 134.9° | 119.9° |
| N8 | C7 | C6 | H6 | 15.9° | 120.0° |
| O25 | C16 | C17 | C15 | 120.7° | 119.9° |
| O25 | C16 | C17 | H16 | 120.5° | 120.2° |
| O25 | C16 | C15 | H16 | 122.1° | 120.1° |
| O25 | C16 | C15 | S14 | 60.6° | 62.5° |
| O25 | C16 | C17 | C18 | 174.7° | 176.9° |
| O25 | C16 | C15 | O20 | 179.4° | 177.5° |
| O25 | C16 | C15 | H7 | 55.8° | 57.5° |
| O25 | C16 | C17 | H8 | 54.9° | 57.0° |
| C17 | C16 | C15 | H16 | 118.9° | 120.0° |
| C17 | C16 | C15 | S14 | 179.6° | 177.6° |
| C16 | C17 | C18 | H8 | 119.9° | 119.9° |
| C17 | C16 | C15 | O20 | 60.4° | 57.6° |
| C16 | C17 | C18 | C19 | 51.0° | 57.0° |
| C16 | C17 | C18 | O23 | 170.3° | 176.9° |
| C17 | C16 | C15 | H7 | 63.2° | 62.4° |
| C16 | C17 | C18 | H17 | 68.8° | 62.9° |
| C16 | C17 | O24 | H21 | 180.0° | 60.4° |
| C17 | C16 | O25 | H22 | 180.0° | 180.0° |
| C16 | C15 | S14 | C7 | 178.0° | 163.9° |
| C16 | C15 | S14 | O20 | 119.4° | 119.9° |
| C16 | C15 | S14 | H7 | 118.6° | 120.0° |
| C15 | C16 | C17 | C18 | 54.0° | 57.0° |
| C16 | C15 | O20 | H7 | 122.7° | 120.0° |
| C16 | C15 | O20 | C19 | 65.3° | 61.2° |
| C15 | C16 | C17 | H8 | 65.8° | 62.9° |
| C15 | C16 | O25 | H22 | 60.9° | 60.3° |
| C7 | S14 | C15 | O20 | 58.7° | 76.2° |
| S14 | C7 | C6 | C5 | 75.3° | 180.0° |
| S14 | C7 | C6 | H5 | 45.2° | 60.1° |
| S14 | C7 | C6 | H6 | 164.2° | 60.0° |
| C7 | S14 | C15 | H7 | 63.4° | 43.9° |
| C15 | S14 | C7 | C6 | 35.4° | 3.8° |
| S14 | C15 | O20 | H7 | 119.1° | 120.1° |
| S14 | C15 | O20 | C19 | 176.5° | 178.9° |
| S14 | C15 | C16 | H16 | 61.5° | 57.6° |
| C17 | C18 | C19 | O20 | 52.8° | 57.6° |
| C17 | C18 | C19 | O23 | 120.2° | 119.9° |
| C17 | C18 | C19 | H17 | 119.9° | 120.0° |
| C17 | C18 | O23 | H17 | 120.1° | 120.2° |
| C17 | C18 | C19 | C21 | 171.5° | 177.6° |
| C18 | C17 | C16 | H16 | 64.9° | 62.9° |
| C17 | C18 | C19 | H18 | 67.7° | 62.3° |
| C17 | C18 | O23 | H20 | 180.0° | 60.1° |
| C18 | C17 | O24 | H21 | 58.7° | 180.0° |
| C7 | C6 | C5 | H5 | 120.5° | 119.9° |
| C7 | C6 | C5 | H6 | 120.5° | 120.0° |
| C7 | C6 | C5 | C4 | 135.3° | 180.0° |
| C7 | C6 | C5 | H3 | 104.4° | 60.0° |
| C7 | C6 | C5 | H4 | 15.0° | 60.0° |
| C7 | C6 | H5 | H6 | 118.5° | 120.1° |
| C15 | O20 | C19 | C18 | 61.1° | 61.2° |
| C15 | O20 | C19 | C21 | 176.4° | 178.9° |
| O20 | C15 | C16 | H16 | 58.5° | 62.3° |
| C15 | O20 | C19 | H18 | 58.6° | 58.8° |
| O20 | C19 | C18 | C21 | 118.7° | 119.9° |
| O20 | C19 | C18 | H18 | 120.4° | 120.0° |
| O20 | C19 | C18 | O23 | 173.0° | 177.5° |
| O20 | C19 | C21 | H18 | 118.5° | 120.1° |
| O20 | C19 | C21 | O22 | 65.8° | 65.1° |
| C19 | O20 | C15 | H7 | 57.4° | 58.8° |
| O20 | C19 | C21 | H9 | 174.1° | 175.0° |
| O20 | C19 | C21 | H10 | 54.4° | 55.0° |
| O20 | C19 | C18 | H17 | 67.2° | 62.3° |
| C19 | C18 | O23 | H17 | 118.9° | 120.2° |
| C18 | C19 | C21 | H18 | 120.7° | 120.1° |
| C18 | C19 | C21 | O22 | 173.4° | 175.0° |
| C19 | C18 | C17 | H8 | 68.8° | 62.9° |
| C18 | C19 | C21 | H9 | 53.2° | 55.1° |
| C18 | C19 | C21 | H10 | 66.4° | 64.9° |
| C19 | C18 | O23 | H20 | 59.0° | 179.7° |
| O23 | C18 | C19 | C21 | 68.3° | 62.6° |
| O23 | C18 | C17 | H8 | 50.4° | 57.0° |
| O23 | C18 | C19 | H18 | 52.6° | 57.5° |
| C19 | C21 | O22 | H9 | 120.2° | 120.0° |
| C19 | C21 | O22 | H10 | 120.2° | 120.0° |
| C19 | C21 | H9 | H10 | 119.5° | 120.0° |
| C21 | C19 | C18 | H17 | 51.6° | 57.6° |
| C19 | C21 | O22 | H19 | 180.0° | 180.0° |
| O22 | C21 | H9 | H10 | 119.5° | 120.0° |
| O22 | C21 | C19 | H18 | 52.7° | 55.0° |
| C6 | C5 | C4 | H3 | 120.3° | 120.0° |
| C6 | C5 | C4 | H4 | 120.3° | 120.0° |
| C6 | C5 | C4 | C3 | 132.4° | 180.0° |
| C6 | C5 | C4 | H1 | 106.9° | 60.0° |
| C6 | C5 | C4 | H2 | 11.7° | 60.0° |
| C6 | C5 | H3 | H4 | 119.1° | 120.0° |
| C5 | C6 | H5 | H6 | 118.5° | 120.0° |
| C5 | C4 | C3 | H1 | 120.7° | 120.0° |
| C5 | C4 | C3 | H2 | 120.7° | 120.0° |
| C5 | C4 | C3 | S2 | 132.7° | 180.0° |
| C5 | C4 | H1 | H2 | 117.8° | 120.0° |
| C4 | C5 | H3 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | H5 | 14.8° | 60.1° |
| C4 | C5 | C6 | H6 | 104.2° | 60.0° |
| C5 | C4 | C3 | H14 | 106.9° | 59.9° |
| C5 | C4 | C3 | H15 | 12.3° | 60.0° |
| C4 | C3 | S2 | C1 | 34.6° | 180.0° |
| C4 | C3 | S2 | H14 | 120.4° | 120.1° |
| C4 | C3 | S2 | H15 | 120.4° | 120.0° |
| C3 | C4 | H1 | H2 | 117.8° | 120.0° |
| C3 | C4 | C5 | H3 | 12.1° | 60.0° |
| C3 | C4 | C5 | H4 | 107.3° | 60.0° |
| C4 | C3 | H14 | H15 | 118.8° | 120.0° |
| S2 | C1 | H11 | H12 | 120.0° | 119.9° |
| S2 | C1 | H11 | H13 | 120.0° | 120.0° |
| S2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | S2 | C3 | H14 | 155.0° | 60.0° |
| C1 | S2 | C3 | H15 | 85.8° | 60.0° |
| S2 | C3 | C4 | H1 | 12.0° | 60.0° |
| S2 | C3 | C4 | H2 | 106.5° | 60.0° |
| C3 | S2 | C1 | H11 | 180.0° | 180.0° |
| C3 | S2 | C1 | H12 | 60.0° | 60.0° |
| C3 | S2 | C1 | H13 | 60.0° | 60.0° |
| S2 | C3 | H14 | H15 | 118.8° | 119.9° |
| H1 | C4 | C5 | H3 | 132.8° | 60.0° |
| H1 | C4 | C5 | H4 | 13.5° | NaN° |
| H1 | C4 | C3 | H14 | 132.4° | 180.0° |
| H1 | C4 | C3 | H15 | 108.4° | 60.0° |
| H2 | C4 | C5 | H3 | 108.6° | 180.0° |
| H2 | C4 | C5 | H4 | 132.0° | 60.0° |
| H2 | C4 | C3 | H14 | 13.9° | 60.1° |
| H2 | C4 | C3 | H15 | 133.1° | 180.0° |
| H3 | C5 | C6 | H5 | 135.1° | 179.9° |
| H3 | C5 | C6 | H6 | 16.1° | 60.0° |
| H4 | C5 | C6 | H5 | 105.5° | 60.0° |
| H4 | C5 | C6 | H6 | 135.5° | NaN° |
| H7 | C15 | C16 | H16 | 177.9° | 177.6° |
| H8 | C17 | C16 | H16 | 175.3° | 177.2° |
| H8 | C17 | C18 | H17 | 171.3° | 177.2° |
| H8 | C17 | O24 | H21 | 61.7° | 59.9° |
| H9 | C21 | C19 | H18 | 67.5° | 65.0° |
| H9 | C21 | O22 | H19 | 59.9° | 60.0° |
| H10 | C21 | C19 | H18 | 172.8° | 175.0° |
| H10 | C21 | O22 | H19 | 59.8° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H16 | C16 | O25 | H22 | 60.3° | 59.8° |
| H17 | C18 | C19 | H18 | 172.4° | 177.7° |
| H17 | C18 | O23 | H20 | 59.9° | 60.2° |
