A1EPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I14 | C13 | sing | 2.09Å | 2.11Å | |
| O16 | C15 | sing | 1.36Å | 1.40Å | |
| C13 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | I18 | sing | 2.09Å | 2.11Å | |
| C17 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.54Å | |
| C19 | O20 | sing | 1.35Å | 1.44Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.35Å | Aromatic |
| C04 | C09 | sing | 1.50Å | 1.55Å | |
| C03 | C02 | sing | 1.46Å | 1.52Å | |
| O10 | C09 | sing | 1.46Å | 1.43Å | |
| O10 | C02 | sing | 1.35Å | 1.41Å | |
| C09 | C22 | sing | 1.51Å | 1.54Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| O20 | C21 | sing | 1.35Å | 1.44Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | I29 | sing | 2.10Å | 2.11Å | |
| C28 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | I25 | sing | 2.09Å | 2.11Å | |
| C26 | O27 | sing | 1.36Å | 1.40Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| O16 | H6 | sing | 0.97Å | 0.95Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| O27 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I14 | C13 | C15 | 120.0° | 120.0° |
| I14 | C13 | C12 | 120.0° | 120.0° |
| O16 | C15 | C13 | 120.0° | 120.1° |
| O16 | C15 | C17 | 119.9° | 120.0° |
| C15 | O16 | H6 | 109.5° | 114.0° |
| C15 | C13 | C12 | 120.0° | 120.0° |
| C13 | C15 | C17 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.1° | 120.3° |
| C13 | C12 | H1 | 120.0° | 119.9° |
| C15 | C17 | I18 | 119.9° | 120.0° |
| C15 | C17 | C19 | 120.0° | 120.1° |
| C12 | C11 | C19 | 119.9° | 120.0° |
| C12 | C11 | C09 | 119.7° | 119.3° |
| C11 | C12 | H1 | 119.9° | 119.8° |
| I18 | C17 | C19 | 120.0° | 120.0° |
| C17 | C19 | C11 | 120.0° | 119.8° |
| C17 | C19 | O20 | 118.3° | 119.1° |
| C19 | C11 | C09 | 119.9° | 120.7° |
| C11 | C19 | O20 | 120.0° | 121.1° |
| C11 | C09 | C04 | 119.2° | 110.4° |
| C11 | C09 | O10 | 75.7° | 109.5° |
| C11 | C09 | C22 | 113.0° | 110.7° |
| C19 | O20 | C21 | 113.0° | 120.3° |
| C07 | C06 | C05 | 119.8° | 121.8° |
| C06 | C07 | C08 | 120.1° | 121.9° |
| C07 | C06 | H3 | 120.1° | 119.1° |
| C06 | C07 | H4 | 120.0° | 119.0° |
| C06 | C05 | C04 | 120.1° | 116.9° |
| C06 | C05 | H2 | 119.9° | 121.6° |
| C05 | C06 | H3 | 120.1° | 119.1° |
| C07 | C08 | C03 | 120.0° | 116.8° |
| C08 | C07 | H4 | 120.0° | 119.1° |
| C07 | C08 | H5 | 120.0° | 121.6° |
| C05 | C04 | C03 | 120.0° | 121.7° |
| C05 | C04 | C09 | 131.9° | 131.9° |
| C04 | C05 | H2 | 120.0° | 121.5° |
| C08 | C03 | C04 | 120.0° | 120.8° |
| C08 | C03 | C02 | 132.0° | 131.0° |
| C03 | C08 | H5 | 120.0° | 121.6° |
| C03 | C04 | C09 | 108.0° | 106.4° |
| C04 | C03 | C02 | 108.0° | 108.2° |
| C04 | C09 | O10 | 106.0° | 106.3° |
| C04 | C09 | C22 | 127.8° | 110.4° |
| C03 | C02 | O10 | 107.9° | 110.0° |
| C03 | C02 | O01 | 126.0° | 125.0° |
| C09 | O10 | C02 | 108.0° | 109.1° |
| O10 | C09 | C22 | 85.2° | 109.5° |
| O10 | C02 | O01 | 126.1° | 125.0° |
| C09 | C22 | C21 | 120.0° | 120.7° |
| C09 | C22 | C23 | 119.6° | 119.2° |
| O20 | C21 | C22 | 119.9° | 121.1° |
| O20 | C21 | C28 | 118.3° | 119.2° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | C28 | 120.0° | 119.8° |
| C22 | C23 | C24 | 120.0° | 120.3° |
| C22 | C23 | H7 | 120.0° | 119.9° |
| C21 | C28 | I29 | 119.9° | 119.9° |
| C21 | C28 | C26 | 120.1° | 120.1° |
| C23 | C24 | C26 | 120.0° | 119.9° |
| C23 | C24 | I25 | 119.9° | 120.0° |
| C24 | C23 | H7 | 120.0° | 119.8° |
| I29 | C28 | C26 | 120.0° | 120.0° |
| C28 | C26 | C24 | 120.0° | 119.9° |
| C28 | C26 | O27 | 120.0° | 120.0° |
| C26 | C24 | I25 | 120.0° | 120.0° |
| C24 | C26 | O27 | 119.9° | 120.1° |
| C26 | O27 | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I14 | C13 | C15 | O16 | 2.8° | 0.1° |
| I14 | C13 | C15 | C12 | 179.0° | 180.0° |
| I14 | C13 | C15 | C17 | 178.9° | 180.0° |
| I14 | C13 | C12 | C11 | 178.9° | 180.0° |
| I14 | C13 | C12 | H1 | 1.1° | 0.1° |
| O16 | C15 | C13 | C17 | 178.3° | 179.9° |
| O16 | C15 | C13 | C12 | 178.2° | 180.0° |
| O16 | C15 | C17 | I18 | 1.1° | 0.1° |
| O16 | C15 | C17 | C19 | 178.2° | 179.9° |
| C15 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C15 | C17 | I18 | 177.2° | 180.0° |
| C13 | C15 | C17 | C19 | 0.1° | 0.0° |
| C15 | C13 | C12 | H1 | 179.9° | 179.9° |
| C13 | C15 | O16 | H6 | 180.0° | 89.9° |
| C12 | C13 | C15 | C17 | 0.1° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C19 | 0.1° | 0.0° |
| C13 | C12 | C11 | C09 | 172.1° | 179.7° |
| C15 | C17 | I18 | C19 | 177.1° | 180.0° |
| C15 | C17 | C19 | C11 | 0.1° | 0.1° |
| C15 | C17 | C19 | O20 | 165.4° | 179.6° |
| C17 | C15 | O16 | H6 | 1.7° | 90.0° |
| C12 | C11 | C19 | C17 | 0.1° | 0.1° |
| C12 | C11 | C19 | C09 | 171.9° | 179.7° |
| C12 | C11 | C19 | O20 | 165.1° | 179.6° |
| C12 | C11 | C09 | C04 | 4.4° | 74.2° |
| C12 | C11 | C09 | O10 | 96.1° | 42.4° |
| C12 | C11 | C09 | C22 | 174.5° | 163.2° |
| I18 | C17 | C19 | C11 | 177.2° | 179.9° |
| I18 | C17 | C19 | O20 | 17.6° | 0.4° |
| C17 | C19 | C11 | O20 | 165.0° | 179.7° |
| C17 | C19 | C11 | C09 | 172.1° | 179.8° |
| C17 | C19 | O20 | C21 | 153.0° | 160.6° |
| C19 | C11 | C09 | C04 | 176.4° | 105.5° |
| C19 | C11 | C09 | O10 | 75.8° | 137.9° |
| C19 | C11 | C09 | C22 | 2.6° | 17.1° |
| C11 | C19 | O20 | C21 | 41.8° | 19.7° |
| C19 | C11 | C12 | H1 | 179.9° | 180.0° |
| C09 | C11 | C19 | O20 | 23.0° | 0.1° |
| C11 | C09 | C04 | C05 | 89.6° | 61.4° |
| C11 | C09 | C04 | C03 | 93.1° | 118.7° |
| C11 | C09 | C04 | O10 | 82.3° | 118.6° |
| C11 | C09 | C04 | C22 | 178.8° | 122.8° |
| C11 | C09 | O10 | C22 | 115.2° | 121.5° |
| C11 | C09 | O10 | C02 | 131.3° | 119.3° |
| C11 | C09 | C22 | C21 | 2.8° | 17.2° |
| C11 | C09 | C22 | C23 | 174.8° | 163.0° |
| C09 | C11 | C12 | H1 | 7.9° | 0.3° |
| C19 | O20 | C21 | C22 | 42.0° | 19.7° |
| C19 | O20 | C21 | C28 | 153.2° | 160.4° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| C06 | C07 | C08 | H4 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C07 | C08 | C03 | 0.1° | 0.0° |
| C07 | C06 | C05 | H2 | 179.9° | 180.0° |
| C06 | C07 | C08 | H5 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | C09 | 177.0° | 179.9° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C07 | C08 | C03 | H5 | 180.0° | 180.0° |
| C07 | C08 | C03 | C04 | 0.1° | 0.0° |
| C07 | C08 | C03 | C02 | 179.4° | 180.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.0° | 0.0° |
| C05 | C04 | C03 | C09 | 177.7° | 179.9° |
| C05 | C04 | C03 | C02 | 179.5° | 180.0° |
| C05 | C04 | C09 | O10 | 171.9° | 180.0° |
| C05 | C04 | C09 | C22 | 91.6° | 61.4° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C08 | C03 | C04 | C02 | 179.5° | 180.0° |
| C08 | C03 | C04 | C09 | 177.7° | 180.0° |
| C08 | C03 | C02 | O10 | 173.2° | 180.0° |
| C08 | C03 | C02 | O01 | 4.2° | 0.0° |
| C03 | C08 | C07 | H4 | 179.9° | 179.9° |
| C03 | C04 | C09 | O10 | 10.7° | 0.1° |
| C04 | C03 | C02 | O10 | 6.2° | 0.0° |
| C03 | C04 | C09 | C22 | 85.8° | 118.5° |
| C04 | C03 | C02 | O01 | 176.4° | 180.0° |
| C03 | C04 | C05 | H2 | 179.9° | 179.9° |
| C04 | C03 | C08 | H5 | 179.9° | 179.9° |
| C09 | C04 | C03 | C02 | 2.8° | 0.1° |
| C04 | C09 | O10 | C22 | 128.0° | 119.2° |
| C04 | C09 | O10 | C02 | 14.5° | 0.1° |
| C04 | C09 | C22 | C21 | 176.1° | 105.4° |
| C04 | C09 | C22 | C23 | 4.1° | 74.5° |
| C09 | C04 | C05 | H2 | 3.0° | 0.0° |
| C03 | C02 | O10 | C09 | 13.1° | 0.1° |
| C03 | C02 | O10 | O01 | 177.4° | 180.0° |
| C02 | C03 | C08 | H5 | 0.6° | 0.0° |
| C09 | O10 | C02 | O01 | 169.5° | 179.9° |
| O10 | C09 | C22 | C21 | 69.5° | 137.9° |
| O10 | C09 | C22 | C23 | 102.5° | 42.2° |
| C02 | O10 | C09 | C22 | 113.5° | 119.1° |
| C09 | C22 | C21 | O20 | 23.4° | 0.0° |
| C09 | C22 | C21 | C23 | 171.9° | 179.9° |
| C09 | C22 | C21 | C28 | 172.1° | 179.9° |
| C09 | C22 | C23 | C24 | 172.1° | 179.9° |
| C09 | C22 | C23 | H7 | 7.9° | 0.1° |
| O20 | C21 | C22 | C28 | 164.6° | 179.9° |
| O20 | C21 | C22 | C23 | 164.7° | 179.9° |
| O20 | C21 | C28 | I29 | 18.0° | 0.1° |
| O20 | C21 | C28 | C26 | 164.9° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C28 | I29 | 177.2° | 180.0° |
| C22 | C21 | C28 | C26 | 0.1° | 0.0° |
| C21 | C22 | C23 | H7 | 179.9° | 180.0° |
| C23 | C22 | C21 | C28 | 0.1° | 0.0° |
| C22 | C23 | C24 | H7 | 180.0° | 180.0° |
| C22 | C23 | C24 | C26 | 0.1° | 0.0° |
| C22 | C23 | C24 | I25 | 178.9° | 179.9° |
| C21 | C28 | I29 | C26 | 177.1° | 180.0° |
| C21 | C28 | C26 | C24 | 0.1° | 0.0° |
| C21 | C28 | C26 | O27 | 178.1° | 180.0° |
| C23 | C24 | C26 | C28 | 0.0° | 0.0° |
| C23 | C24 | C26 | I25 | 178.9° | 180.0° |
| C23 | C24 | C26 | O27 | 178.1° | 180.0° |
| I29 | C28 | C26 | C24 | 177.1° | 180.0° |
| I29 | C28 | C26 | O27 | 1.0° | 0.0° |
| C28 | C26 | C24 | O27 | 178.2° | 180.0° |
| C28 | C26 | C24 | I25 | 178.9° | 180.0° |
| C28 | C26 | O27 | H8 | 180.0° | 90.1° |
| C26 | C24 | C23 | H7 | 179.9° | 180.0° |
| C24 | C26 | O27 | H8 | 1.9° | 90.0° |
| I25 | C24 | C26 | O27 | 3.0° | 0.0° |
| I25 | C24 | C23 | H7 | 1.1° | 0.1° |
| H2 | C05 | C06 | H3 | 0.1° | 0.1° |
| H3 | C06 | C07 | H4 | 0.0° | 0.0° |
| H4 | C07 | C08 | H5 | 0.0° | 0.1° |
