A1EU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | S28 | doub | 1.42Å | 1.46Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N27 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | N27 | sing | 1.32Å | 1.31Å | Aromatic |
| C15 | S28 | sing | 1.76Å | 1.81Å | |
| O25 | S28 | doub | 1.42Å | 1.46Å | |
| S28 | N26 | sing | 1.66Å | 1.70Å | |
| N26 | C12 | sing | 1.48Å | 1.49Å | |
| N26 | C07 | sing | 1.47Å | 1.48Å | |
| C12 | C09 | sing | 1.52Å | 1.49Å | |
| C07 | C09 | sing | 1.52Å | 1.49Å | |
| C09 | C05 | doub | 1.31Å | 1.32Å | |
| C05 | C03 | sing | 1.51Å | 1.49Å | |
| C05 | C06 | sing | 1.51Å | 1.48Å | |
| C03 | N23 | sing | 1.47Å | 1.49Å | |
| C06 | N23 | sing | 1.47Å | 1.48Å | |
| N23 | C02 | sing | 1.35Å | 1.46Å | |
| C02 | O21 | doub | 1.21Å | 1.18Å | |
| C02 | C04 | sing | 1.51Å | 1.56Å | |
| C04 | C08 | sing | 1.51Å | 1.57Å | |
| C04 | C01 | sing | 1.53Å | 1.57Å | |
| F24 | C10 | sing | 1.35Å | 1.37Å | |
| C08 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | F30 | sing | 1.35Å | 1.37Å | |
| C01 | O22 | sing | 1.43Å | 1.41Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| O22 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | S28 | C15 | 112.6° | 106.4° |
| O29 | S28 | O25 | 101.8° | 123.2° |
| O29 | S28 | N26 | 109.3° | 106.4° |
| C19 | C20 | C18 | 118.4° | 118.4° |
| C20 | C19 | C16 | 118.7° | 119.1° |
| C19 | C20 | H2 | 120.8° | 120.8° |
| C20 | C19 | H18 | 120.6° | 120.4° |
| C20 | C18 | C15 | 118.8° | 119.2° |
| C18 | C20 | H2 | 120.8° | 120.8° |
| C20 | C18 | H17 | 120.6° | 120.4° |
| C19 | C16 | N27 | 121.8° | 120.8° |
| C19 | C16 | H16 | 119.1° | 119.6° |
| C16 | C19 | H18 | 120.6° | 120.5° |
| C18 | C15 | N27 | 121.8° | 120.8° |
| C18 | C15 | S28 | 119.4° | 119.6° |
| C15 | C18 | H17 | 120.6° | 120.4° |
| C16 | N27 | C15 | 120.5° | 121.8° |
| N27 | C16 | H16 | 119.1° | 119.6° |
| N27 | C15 | S28 | 118.8° | 119.6° |
| C15 | S28 | O25 | 110.4° | 106.4° |
| C15 | S28 | N26 | 111.4° | 107.2° |
| O25 | S28 | N26 | 111.0° | 106.4° |
| S28 | N26 | C12 | 135.8° | 135.2° |
| S28 | N26 | C07 | 133.3° | 135.2° |
| C12 | N26 | C07 | 89.8° | 89.6° |
| N26 | C12 | C09 | 88.2° | 86.5° |
| N26 | C12 | H13 | 114.5° | 113.7° |
| N26 | C12 | H14 | 114.5° | 113.8° |
| N26 | C07 | C09 | 88.4° | 86.5° |
| N26 | C07 | H10 | 114.5° | 113.7° |
| N26 | C07 | H11 | 114.5° | 113.8° |
| C12 | C09 | C07 | 89.6° | 86.6° |
| C12 | C09 | C05 | 137.0° | 136.7° |
| C09 | C12 | H13 | 114.5° | 113.7° |
| C09 | C12 | H14 | 114.5° | 113.7° |
| C07 | C09 | C05 | 133.3° | 136.7° |
| C09 | C07 | H10 | 114.4° | 113.8° |
| C09 | C07 | H11 | 114.4° | 113.7° |
| C09 | C05 | C03 | 137.0° | 137.7° |
| C09 | C05 | C06 | 132.8° | 137.6° |
| C03 | C05 | C06 | 90.2° | 84.7° |
| C05 | C03 | N23 | 89.4° | 87.7° |
| C05 | C03 | H5 | 114.2° | 113.6° |
| C05 | C03 | H6 | 114.3° | 113.5° |
| C05 | C06 | N23 | 89.8° | 87.7° |
| C05 | C06 | H8 | 114.1° | 113.5° |
| C05 | C06 | H9 | 114.1° | 113.5° |
| C03 | N23 | C06 | 90.5° | 87.6° |
| C03 | N23 | C02 | 137.2° | 136.2° |
| N23 | C03 | H5 | 114.2° | 113.5° |
| N23 | C03 | H6 | 114.2° | 113.5° |
| C06 | N23 | C02 | 132.3° | 136.2° |
| N23 | C06 | H8 | 114.2° | 113.5° |
| N23 | C06 | H9 | 114.1° | 113.5° |
| N23 | C02 | O21 | 121.0° | 120.0° |
| N23 | C02 | C04 | 116.2° | 120.0° |
| O21 | C02 | C04 | 122.8° | 120.0° |
| C02 | C04 | C08 | 125.7° | 109.5° |
| C02 | C04 | C01 | 78.4° | 109.5° |
| C02 | C04 | H7 | 117.2° | 109.5° |
| C08 | C04 | C01 | 81.7° | 109.5° |
| C04 | C08 | C10 | 120.4° | 120.0° |
| C04 | C08 | C11 | 119.8° | 120.0° |
| C08 | C04 | H7 | 117.0° | 109.5° |
| C04 | C01 | O22 | 107.5° | 109.5° |
| C04 | C01 | H3 | 110.0° | 109.5° |
| C04 | C01 | H4 | 110.0° | 109.5° |
| C01 | C04 | H7 | 116.9° | 109.4° |
| F24 | C10 | C08 | 119.8° | 120.0° |
| F24 | C10 | C13 | 120.2° | 120.0° |
| C10 | C08 | C11 | 119.8° | 120.1° |
| C08 | C10 | C13 | 120.0° | 119.9° |
| C08 | C11 | C14 | 120.2° | 120.0° |
| C08 | C11 | H12 | 119.9° | 120.0° |
| C10 | C13 | C17 | 120.3° | 120.0° |
| C10 | C13 | H1 | 119.8° | 120.0° |
| C11 | C14 | C17 | 119.8° | 120.1° |
| C14 | C11 | H12 | 119.9° | 120.0° |
| C11 | C14 | H15 | 120.1° | 120.0° |
| C13 | C17 | C14 | 119.9° | 119.9° |
| C13 | C17 | F30 | 120.1° | 120.0° |
| C17 | C13 | H1 | 119.9° | 120.0° |
| C14 | C17 | F30 | 120.1° | 120.1° |
| C17 | C14 | H15 | 120.1° | 119.9° |
| O22 | C01 | H3 | 110.0° | 109.5° |
| O22 | C01 | H4 | 110.0° | 109.5° |
| C01 | O22 | H19 | 109.5° | 114.0° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 112.8° |
| H8 | C06 | H9 | 109.5° | 112.8° |
| H10 | C07 | H11 | 109.5° | 113.0° |
| H13 | C12 | H14 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | S28 | C15 | C18 | 48.7° | 36.7° |
| O29 | S28 | C15 | N27 | 131.6° | 143.5° |
| O29 | S28 | C15 | O25 | 113.0° | 132.9° |
| O29 | S28 | C15 | N26 | 123.2° | 113.5° |
| O29 | S28 | O25 | N26 | 116.3° | 123.0° |
| O29 | S28 | N26 | C12 | 83.4° | 156.4° |
| O29 | S28 | N26 | C07 | 112.6° | 23.5° |
| C19 | C20 | C18 | H2 | 180.0° | 179.7° |
| C20 | C19 | C16 | H18 | 180.0° | 179.7° |
| C19 | C20 | C18 | C15 | 0.1° | 0.0° |
| C20 | C19 | C16 | N27 | 0.0° | 0.5° |
| C20 | C19 | C16 | H16 | 180.0° | 180.0° |
| C19 | C20 | C18 | H17 | 179.9° | 180.0° |
| C18 | C20 | C19 | C16 | 0.1° | 0.3° |
| C20 | C18 | C15 | H17 | 180.0° | 180.0° |
| C20 | C18 | C15 | N27 | 0.2° | 0.0° |
| C20 | C18 | C15 | S28 | 179.8° | 179.7° |
| C18 | C20 | C19 | H18 | 179.9° | 180.0° |
| C19 | C16 | N27 | H16 | 180.0° | 179.5° |
| C19 | C16 | N27 | C15 | 0.0° | 0.5° |
| C16 | C19 | C20 | H2 | 179.9° | 180.0° |
| C18 | C15 | N27 | C16 | 0.1° | 0.2° |
| C18 | C15 | N27 | S28 | 179.6° | 179.8° |
| C18 | C15 | S28 | O25 | 161.7° | 96.2° |
| C18 | C15 | S28 | N26 | 74.5° | 150.2° |
| C15 | C18 | C20 | H2 | 179.8° | 179.7° |
| C16 | N27 | C15 | S28 | 179.8° | 180.0° |
| N27 | C16 | C19 | H18 | 180.0° | 179.7° |
| N27 | C15 | S28 | O25 | 18.6° | 83.6° |
| N27 | C15 | S28 | N26 | 105.2° | 30.0° |
| C15 | N27 | C16 | H16 | 180.0° | 180.0° |
| N27 | C15 | C18 | H17 | 179.8° | 180.0° |
| C15 | S28 | O25 | N26 | 124.0° | 114.1° |
| C15 | S28 | N26 | C12 | 41.6° | 90.0° |
| C15 | S28 | N26 | C07 | 122.4° | 90.1° |
| S28 | C15 | C18 | H17 | 0.2° | 0.3° |
| O25 | S28 | N26 | C12 | 165.0° | 23.5° |
| O25 | S28 | N26 | C07 | 1.1° | 156.4° |
| S28 | N26 | C12 | C07 | 168.4° | 179.9° |
| S28 | N26 | C12 | C09 | 153.4° | 155.2° |
| S28 | N26 | C07 | C09 | 153.9° | 155.2° |
| S28 | N26 | C07 | H10 | 37.6° | 40.8° |
| S28 | N26 | C07 | H11 | 89.9° | 90.4° |
| S28 | N26 | C12 | H13 | 90.4° | 90.4° |
| S28 | N26 | C12 | H14 | 37.2° | 40.9° |
| N26 | C12 | C09 | H13 | 116.2° | 114.4° |
| N26 | C12 | C09 | H14 | 116.2° | 114.4° |
| C12 | N26 | C07 | C09 | 15.0° | 24.8° |
| N26 | C12 | C09 | C05 | 164.9° | 155.9° |
| C12 | N26 | C07 | H10 | 131.3° | 139.3° |
| C12 | N26 | C07 | H11 | 101.2° | 89.5° |
| N26 | C12 | H13 | H14 | 130.1° | 131.6° |
| N26 | C07 | C09 | H10 | 116.2° | 114.4° |
| N26 | C07 | C09 | H11 | 116.2° | 114.5° |
| N26 | C07 | C09 | C05 | 164.9° | 155.9° |
| N26 | C07 | H10 | H11 | 130.1° | 131.6° |
| C07 | N26 | C12 | H13 | 101.2° | 89.6° |
| C07 | N26 | C12 | H14 | 131.2° | 139.2° |
| C12 | C09 | C07 | C05 | 179.9° | 180.0° |
| C12 | C09 | C05 | C03 | 0.0° | 0.1° |
| C12 | C09 | C05 | C06 | 180.0° | 179.9° |
| C12 | C09 | C07 | H10 | 131.3° | 138.5° |
| C12 | C09 | C07 | H11 | 101.2° | 90.3° |
| C09 | C12 | H13 | H14 | 130.1° | 131.5° |
| C07 | C09 | C05 | C03 | 179.9° | 179.9° |
| C07 | C09 | C05 | C06 | 0.2° | 0.0° |
| C09 | C07 | H10 | H11 | 130.0° | 131.5° |
| C07 | C09 | C12 | H13 | 101.2° | 90.2° |
| C07 | C09 | C12 | H14 | 131.2° | 138.6° |
| C09 | C05 | C03 | C06 | 180.0° | 180.0° |
| C09 | C05 | C03 | N23 | 178.1° | 154.3° |
| C09 | C05 | C06 | N23 | 178.1° | 154.3° |
| C09 | C05 | C03 | H5 | 65.5° | 91.0° |
| C09 | C05 | C03 | H6 | 61.7° | 39.6° |
| C09 | C05 | C06 | H8 | 61.5° | 39.5° |
| C09 | C05 | C06 | H9 | 65.4° | 91.1° |
| C05 | C09 | C07 | H10 | 48.6° | 41.5° |
| C05 | C09 | C07 | H11 | 78.9° | 89.7° |
| C05 | C09 | C12 | H13 | 78.9° | 89.7° |
| C05 | C09 | C12 | H14 | 48.7° | 41.4° |
| C05 | C03 | N23 | H5 | 116.4° | 114.8° |
| C05 | C03 | N23 | H6 | 116.5° | 114.7° |
| C03 | C05 | C06 | N23 | 1.9° | 25.8° |
| C05 | C03 | N23 | C02 | 177.4° | 153.5° |
| C05 | C03 | H5 | H6 | 129.6° | 131.0° |
| C03 | C05 | C06 | H8 | 118.5° | 140.5° |
| C03 | C05 | C06 | H9 | 114.6° | 88.9° |
| C05 | C06 | N23 | H8 | 116.5° | 114.7° |
| C05 | C06 | N23 | H9 | 116.5° | 114.7° |
| C05 | C06 | N23 | C02 | 177.5° | 153.5° |
| C06 | C05 | C03 | H5 | 114.5° | 88.9° |
| C06 | C05 | C03 | H6 | 118.4° | 140.5° |
| C05 | C06 | H8 | H9 | 129.3° | 130.9° |
| C03 | N23 | C06 | C02 | 179.4° | 179.9° |
| C03 | N23 | C02 | O21 | 1.1° | 4.9° |
| C03 | N23 | C02 | C04 | 179.2° | 175.0° |
| N23 | C03 | H5 | H6 | 129.5° | 130.9° |
| C03 | N23 | C06 | H8 | 118.5° | 141.2° |
| C03 | N23 | C06 | H9 | 114.6° | 88.3° |
| C06 | N23 | C02 | O21 | 179.8° | 175.0° |
| C06 | N23 | C02 | C04 | 1.6° | 5.0° |
| C06 | N23 | C03 | H5 | 114.5° | 88.3° |
| C06 | N23 | C03 | H6 | 118.4° | 141.2° |
| N23 | C06 | H8 | H9 | 129.3° | 130.9° |
| N23 | C02 | O21 | C04 | 178.0° | 180.0° |
| N23 | C02 | C04 | C08 | 65.8° | 94.5° |
| N23 | C02 | C04 | C01 | 136.5° | 145.4° |
| C02 | N23 | C03 | H5 | 66.1° | 91.7° |
| C02 | N23 | C03 | H6 | 61.0° | 38.7° |
| N23 | C02 | C04 | H7 | 109.0° | 25.5° |
| C02 | N23 | C06 | H8 | 61.0° | 38.8° |
| C02 | N23 | C06 | H9 | 66.0° | 91.8° |
| O21 | C02 | C04 | C08 | 112.3° | 85.4° |
| O21 | C02 | C04 | C01 | 41.6° | 34.6° |
| O21 | C02 | C04 | H7 | 72.9° | 154.6° |
| C02 | C04 | C08 | C01 | 69.1° | 120.0° |
| C02 | C04 | C08 | H7 | 174.8° | 120.0° |
| C02 | C04 | C01 | H7 | 114.7° | 120.0° |
| C02 | C04 | C08 | C10 | 144.3° | 120.0° |
| C02 | C04 | C08 | C11 | 33.7° | 60.0° |
| C02 | C04 | C01 | O22 | 108.4° | 65.3° |
| C02 | C04 | C01 | H3 | 131.9° | 174.7° |
| C02 | C04 | C01 | H4 | 11.3° | 54.6° |
| C08 | C04 | C01 | H7 | 116.1° | 120.0° |
| C04 | C08 | C10 | F24 | 1.5° | 0.3° |
| C04 | C08 | C10 | C11 | 178.0° | 180.0° |
| C04 | C08 | C10 | C13 | 179.0° | 180.0° |
| C04 | C08 | C11 | C14 | 179.0° | 180.0° |
| C08 | C04 | C01 | O22 | 122.4° | 174.6° |
| C08 | C04 | C01 | H3 | 2.7° | 54.6° |
| C08 | C04 | C01 | H4 | 117.9° | 65.4° |
| C04 | C08 | C11 | H12 | 1.0° | 0.0° |
| C01 | C04 | C08 | C10 | 146.6° | 120.0° |
| C01 | C04 | C08 | C11 | 35.4° | 60.0° |
| C04 | C01 | O22 | H3 | 119.7° | 120.1° |
| C04 | C01 | O22 | H4 | 119.7° | 120.0° |
| C04 | C01 | H3 | H4 | 120.9° | 120.0° |
| C04 | C01 | O22 | H19 | 79.8° | 179.9° |
| F24 | C10 | C08 | C13 | 179.5° | 179.7° |
| F24 | C10 | C08 | C11 | 179.4° | 179.7° |
| F24 | C10 | C13 | C17 | 180.0° | 179.7° |
| F24 | C10 | C13 | H1 | 0.0° | 0.3° |
| C10 | C08 | C11 | C14 | 1.0° | 0.0° |
| C08 | C10 | C13 | C17 | 0.5° | 0.0° |
| C08 | C10 | C13 | H1 | 179.5° | 180.0° |
| C10 | C08 | C04 | H7 | 30.6° | 0.0° |
| C10 | C08 | C11 | H12 | 179.0° | 180.0° |
| C11 | C08 | C10 | C13 | 1.1° | 0.0° |
| C08 | C11 | C14 | H12 | 180.0° | 180.0° |
| C08 | C11 | C14 | C17 | 0.4° | 0.0° |
| C11 | C08 | C04 | H7 | 151.4° | 180.0° |
| C08 | C11 | C14 | H15 | 179.6° | 180.0° |
| C10 | C13 | C17 | H1 | 180.0° | 180.0° |
| C10 | C13 | C17 | C14 | 0.1° | 0.0° |
| C10 | C13 | C17 | F30 | 179.9° | 179.9° |
| C11 | C14 | C17 | C13 | 0.1° | 0.0° |
| C11 | C14 | C17 | H15 | 180.0° | 180.0° |
| C11 | C14 | C17 | F30 | 179.8° | 180.0° |
| C13 | C17 | C14 | F30 | 179.9° | 179.9° |
| C13 | C17 | C14 | H15 | 179.9° | 180.0° |
| C14 | C17 | C13 | H1 | 179.9° | 180.0° |
| C17 | C14 | C11 | H12 | 179.6° | 180.0° |
| F30 | C17 | C13 | H1 | 0.1° | 0.0° |
| F30 | C17 | C14 | H15 | 0.2° | 0.0° |
| O22 | C01 | H3 | H4 | 120.9° | 120.0° |
| O22 | C01 | C04 | H7 | 6.3° | 54.7° |
| H2 | C20 | C18 | H17 | 0.2° | 0.2° |
| H2 | C20 | C19 | H18 | 0.1° | 0.3° |
| H3 | C01 | C04 | H7 | 113.4° | 65.4° |
| H3 | C01 | O22 | H19 | 160.5° | 60.0° |
| H4 | C01 | C04 | H7 | 126.1° | 174.6° |
| H4 | C01 | O22 | H19 | 39.9° | 60.0° |
| H12 | C11 | C14 | H15 | 0.4° | 0.0° |
| H16 | C16 | C19 | H18 | 0.0° | 0.2° |
