A1EOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | sing | 1.46Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N6 | sing | 1.49Å | 1.45Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | O9 | sing | 1.34Å | 1.26Å | |
| C8 | O10 | doub | 1.21Å | 1.25Å | |
| C7 | C11 | sing | 1.54Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | S14 | sing | 1.84Å | 1.84Å | |
| C4 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | O16 | sing | 1.34Å | 1.26Å | |
| C15 | O17 | doub | 1.21Å | 1.23Å | |
| C2 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | N19 | sing | 1.47Å | 1.26Å | |
| C18 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.37Å | |
| C23 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| S14 | C5 | sing | 1.84Å | 1.83Å | |
| C26 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 1.01Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12C | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N19 | H19B | sing | 1.01Å | 1.00Å | |
| N19 | H9 | sing | 1.01Å | 1.00Å | |
| O16 | H8 | sing | 0.97Å | 0.95Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| O9 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 122.8° | 120.0° |
| O1 | C2 | C18 | 121.2° | 120.1° |
| C2 | N3 | C4 | 124.8° | 120.0° |
| N3 | C2 | C18 | 114.5° | 120.0° |
| C2 | N3 | H3 | 117.6° | 120.0° |
| N3 | C4 | C5 | 114.9° | 109.5° |
| N3 | C4 | C15 | 106.0° | 109.5° |
| N3 | C4 | H4 | 107.8° | 109.5° |
| C4 | N3 | H3 | 117.6° | 120.0° |
| C4 | C5 | N6 | 113.5° | 111.1° |
| C5 | C4 | C15 | 114.2° | 109.5° |
| C4 | C5 | S14 | 112.4° | 111.1° |
| C5 | C4 | H4 | 106.8° | 109.5° |
| C4 | C5 | H5 | 108.1° | 111.0° |
| C5 | N6 | C7 | 109.1° | 111.0° |
| N6 | C5 | S14 | 108.2° | 100.9° |
| C5 | N6 | H6 | 109.6° | 111.0° |
| N6 | C5 | H5 | 109.2° | 111.1° |
| N6 | C7 | C8 | 111.0° | 108.8° |
| N6 | C7 | C11 | 109.7° | 112.8° |
| C7 | N6 | H6 | 109.6° | 111.0° |
| N6 | C7 | H7 | 107.1° | 108.8° |
| C7 | C8 | O9 | 116.3° | 120.0° |
| C7 | C8 | O10 | 117.6° | 120.0° |
| C8 | C7 | C11 | 115.8° | 108.8° |
| C8 | C7 | H7 | 106.3° | 108.8° |
| O9 | C8 | O10 | 126.1° | 119.9° |
| C8 | O9 | H2 | 109.5° | 117.0° |
| C7 | C11 | C12 | 113.3° | 110.6° |
| C7 | C11 | C13 | 113.8° | 110.7° |
| C7 | C11 | S14 | 99.6° | 103.5° |
| C11 | C7 | H7 | 106.5° | 108.7° |
| C12 | C11 | C13 | 110.9° | 110.5° |
| C12 | C11 | S14 | 109.7° | 110.6° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12C | 109.4° | 109.4° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| C13 | C11 | S14 | 108.8° | 110.6° |
| C11 | C13 | H13A | 109.5° | 109.5° |
| C11 | C13 | H13B | 109.5° | 109.5° |
| C11 | C13 | H13C | 109.5° | 109.5° |
| C11 | S14 | C5 | 92.8° | 94.9° |
| C4 | C15 | O16 | 116.8° | 120.0° |
| C4 | C15 | O17 | 118.7° | 120.0° |
| C15 | C4 | H4 | 106.7° | 109.5° |
| O16 | C15 | O17 | 124.3° | 120.1° |
| C15 | O16 | H8 | 109.5° | 117.0° |
| C2 | C18 | N19 | 111.0° | 109.5° |
| C2 | C18 | C20 | 114.2° | 109.5° |
| C2 | C18 | H18 | 106.3° | 109.5° |
| N19 | C18 | C20 | 108.7° | 109.5° |
| N19 | C18 | H18 | 110.0° | 109.4° |
| C18 | N19 | H19B | 109.5° | 111.0° |
| C18 | N19 | H9 | 109.5° | 111.0° |
| C18 | C20 | C21 | 119.6° | 120.0° |
| C18 | C20 | C26 | 122.0° | 119.9° |
| C20 | C18 | H18 | 106.5° | 109.5° |
| C20 | C21 | C22 | 121.1° | 120.1° |
| C21 | C20 | C26 | 118.3° | 120.1° |
| C20 | C21 | H21 | 119.5° | 119.9° |
| C21 | C22 | C23 | 119.8° | 120.0° |
| C22 | C21 | H21 | 119.4° | 120.0° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | O24 | 120.6° | 120.1° |
| C22 | C23 | C25 | 119.6° | 119.9° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| O24 | C23 | C25 | 119.7° | 120.1° |
| C23 | O24 | H24 | 109.5° | 114.1° |
| C23 | C25 | C26 | 119.9° | 119.9° |
| C23 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | C20 | 121.2° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | H26 | 119.4° | 120.0° |
| S14 | C5 | H5 | 105.1° | 111.2° |
| C20 | C26 | H26 | 119.4° | 120.0° |
| H12A | C12 | H12C | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H12C | C12 | H12B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13C | 109.5° | 109.5° |
| H13B | C13 | H13C | 109.5° | 109.5° |
| H19B | N19 | H9 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C18 | 166.3° | 180.0° |
| O1 | C2 | N3 | C4 | 11.7° | 0.0° |
| O1 | C2 | C18 | N19 | 12.9° | 20.0° |
| O1 | C2 | C18 | C20 | 110.4° | 100.0° |
| O1 | C2 | N3 | H3 | 168.3° | 180.0° |
| O1 | C2 | C18 | H18 | 132.4° | 139.9° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 82.2° | 155.0° |
| C2 | N3 | C4 | C15 | 150.7° | 85.0° |
| N3 | C2 | C18 | N19 | 153.6° | 160.0° |
| N3 | C2 | C18 | C20 | 83.1° | 80.0° |
| C2 | N3 | C4 | H4 | 36.7° | 35.0° |
| N3 | C2 | C18 | H18 | 34.1° | 40.0° |
| N3 | C4 | C5 | C15 | 122.8° | 120.0° |
| N3 | C4 | C5 | H4 | 119.5° | 120.0° |
| N3 | C4 | C5 | N6 | 166.4° | 63.1° |
| N3 | C4 | C15 | H4 | 114.7° | 120.0° |
| N3 | C4 | C15 | O16 | 4.5° | 154.9° |
| N3 | C4 | C15 | O17 | 169.9° | 25.0° |
| C4 | N3 | C2 | C18 | 178.0° | 180.0° |
| N3 | C4 | C5 | S14 | 43.2° | 174.7° |
| N3 | C4 | C5 | H5 | 72.3° | 61.1° |
| C4 | C5 | N6 | S14 | 125.5° | 117.9° |
| C4 | C5 | N6 | H5 | 120.6° | 124.1° |
| C4 | C5 | N6 | C7 | 107.0° | 160.4° |
| C4 | C5 | S14 | C11 | 133.9° | 152.5° |
| C5 | C4 | C15 | H4 | 117.8° | 120.0° |
| C5 | C4 | C15 | O16 | 123.0° | 85.1° |
| C5 | C4 | C15 | O17 | 62.5° | 94.9° |
| C4 | C5 | S14 | H5 | 117.3° | 124.2° |
| C5 | C4 | N3 | H3 | 97.9° | 25.0° |
| C4 | C5 | N6 | H6 | 13.0° | 36.5° |
| C5 | N6 | C7 | H6 | 120.0° | 123.9° |
| C5 | N6 | C7 | C8 | 173.8° | 89.0° |
| C5 | N6 | C7 | C11 | 44.6° | 31.8° |
| N6 | C5 | S14 | C11 | 7.8° | 34.6° |
| N6 | C5 | C4 | C15 | 43.6° | 176.9° |
| N6 | C5 | S14 | H5 | 116.6° | 117.9° |
| N6 | C5 | C4 | H4 | 74.2° | 56.9° |
| C5 | N6 | C7 | H7 | 70.7° | 152.6° |
| N6 | C7 | C8 | C11 | 125.9° | 123.3° |
| N6 | C7 | C8 | H7 | 116.1° | 118.4° |
| N6 | C7 | C8 | O9 | 16.9° | 161.5° |
| N6 | C7 | C8 | O10 | 160.3° | 18.5° |
| N6 | C7 | C11 | H7 | 115.6° | 120.8° |
| N6 | C7 | C11 | C12 | 69.7° | 122.4° |
| N6 | C7 | C11 | C13 | 162.3° | 114.7° |
| N6 | C7 | C11 | S14 | 46.7° | 3.8° |
| C7 | N6 | C5 | S14 | 18.5° | 42.5° |
| C7 | N6 | C5 | H5 | 132.4° | 75.5° |
| C7 | C8 | O9 | O10 | 177.0° | 180.0° |
| C8 | C7 | C11 | H7 | 117.9° | 118.3° |
| C8 | C7 | C11 | C12 | 56.9° | 1.5° |
| C8 | C7 | C11 | C13 | 71.1° | 124.4° |
| C8 | C7 | C11 | S14 | 173.3° | 117.0° |
| C8 | C7 | N6 | H6 | 66.3° | 147.1° |
| C7 | C8 | O9 | H2 | 177.0° | 180.0° |
| O9 | C8 | C7 | C11 | 109.0° | 75.2° |
| O9 | C8 | C7 | H7 | 133.0° | 43.1° |
| O10 | C8 | C7 | C11 | 73.7° | 104.7° |
| O10 | C8 | C7 | H7 | 44.3° | 137.0° |
| O10 | C8 | O9 | H2 | 0.0° | 0.0° |
| C7 | C11 | C12 | C13 | 129.5° | 123.0° |
| C7 | C11 | C12 | S14 | 110.3° | 114.1° |
| C7 | C11 | C13 | S14 | 110.1° | 114.2° |
| C7 | C11 | S14 | C5 | 29.7° | 18.4° |
| C11 | C7 | N6 | H6 | 164.5° | 92.1° |
| C7 | C11 | C12 | H12A | 180.0° | 62.3° |
| C7 | C11 | C12 | H12C | 60.0° | 57.7° |
| C7 | C11 | C12 | H12B | 60.0° | 177.7° |
| C7 | C11 | C13 | H13A | 180.0° | 177.7° |
| C7 | C11 | C13 | H13B | 60.0° | 57.8° |
| C7 | C11 | C13 | H13C | 60.0° | 62.3° |
| C12 | C11 | C13 | S14 | 120.7° | 122.9° |
| C12 | C11 | S14 | C5 | 89.5° | 100.2° |
| C11 | C12 | H12A | H12C | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C11 | C12 | H12C | H12B | 120.0° | 120.0° |
| C12 | C11 | C13 | H13A | 50.8° | 59.3° |
| C12 | C11 | C13 | H13B | 170.8° | 179.3° |
| C12 | C11 | C13 | H13C | 69.2° | 60.7° |
| C12 | C11 | C7 | H7 | 174.7° | 116.8° |
| C13 | C11 | S14 | C5 | 149.1° | 137.0° |
| C13 | C11 | C12 | H12A | 50.5° | 60.7° |
| C13 | C11 | C12 | H12C | 69.5° | 179.3° |
| C13 | C11 | C12 | H12B | 170.5° | 59.3° |
| C11 | C13 | H13A | H13B | 120.0° | 120.0° |
| C11 | C13 | H13A | H13C | 120.0° | 120.0° |
| C11 | C13 | H13B | H13C | 120.0° | 120.0° |
| C13 | C11 | C7 | H7 | 46.7° | 6.1° |
| C11 | S14 | C5 | H5 | 108.8° | 83.3° |
| S14 | C11 | C12 | H12A | 69.7° | 176.4° |
| S14 | C11 | C12 | H12C | 170.3° | 56.4° |
| S14 | C11 | C12 | H12B | 50.3° | 63.6° |
| S14 | C11 | C13 | H13A | 69.9° | 63.5° |
| S14 | C11 | C13 | H13B | 50.1° | 56.4° |
| S14 | C11 | C13 | H13C | 170.1° | 176.4° |
| S14 | C11 | C7 | H7 | 68.8° | 124.7° |
| C4 | C15 | O16 | O17 | 174.1° | 180.0° |
| C15 | C4 | C5 | S14 | 79.6° | 65.4° |
| C15 | C4 | N3 | H3 | 29.3° | 95.0° |
| C15 | C4 | C5 | H5 | 164.8° | 58.9° |
| C4 | C15 | O16 | H8 | 174.1° | 180.0° |
| O16 | C15 | C4 | H4 | 119.2° | 34.9° |
| O17 | C15 | C4 | H4 | 55.2° | 145.0° |
| O17 | C15 | O16 | H8 | 0.0° | 0.1° |
| C2 | C18 | N19 | C20 | 126.4° | 120.0° |
| C2 | C18 | N19 | H18 | 117.3° | 120.0° |
| C2 | C18 | C20 | H18 | 117.0° | 120.1° |
| C2 | C18 | C20 | C21 | 162.3° | 100.0° |
| C2 | C18 | C20 | C26 | 18.6° | 79.7° |
| C18 | C2 | N3 | H3 | 2.0° | 0.0° |
| C2 | C18 | N19 | H19B | 180.0° | 176.1° |
| C2 | C18 | N19 | H9 | 60.0° | 60.0° |
| N19 | C18 | C20 | H18 | 118.5° | 120.0° |
| N19 | C18 | C20 | C21 | 73.1° | 140.0° |
| N19 | C18 | C20 | C26 | 105.9° | 40.3° |
| C18 | N19 | H19B | H9 | 120.0° | 123.9° |
| C18 | C20 | C21 | C26 | 179.1° | 179.7° |
| C18 | C20 | C21 | C22 | 179.2° | 180.0° |
| C18 | C20 | C26 | C25 | 179.1° | 179.8° |
| C18 | C20 | C21 | H21 | 0.8° | 0.1° |
| C18 | C20 | C26 | H26 | 0.8° | 0.3° |
| C20 | C18 | N19 | H19B | 53.5° | 63.9° |
| C20 | C18 | N19 | H9 | 66.4° | 60.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C20 | C26 | C25 | 0.1° | 0.5° |
| C21 | C20 | C18 | H18 | 45.3° | 20.1° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C26 | H26 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | O24 | 179.8° | 179.9° |
| C21 | C22 | C23 | C25 | 0.1° | 0.0° |
| C22 | C21 | C20 | C26 | 0.2° | 0.3° |
| C22 | C23 | O24 | C25 | 179.7° | 180.0° |
| C22 | C23 | C25 | C26 | 0.0° | 0.2° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| C22 | C23 | C25 | H25 | 180.0° | 180.0° |
| C22 | C23 | O24 | H24 | 180.0° | 90.0° |
| O24 | C23 | C25 | C26 | 179.7° | 179.7° |
| O24 | C23 | C22 | H22 | 0.3° | 0.0° |
| O24 | C23 | C25 | H25 | 0.2° | 0.1° |
| C23 | C25 | C26 | H25 | 180.0° | 179.8° |
| C23 | C25 | C26 | C20 | 0.0° | 0.5° |
| C25 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C23 | O24 | H24 | 0.3° | 90.0° |
| C25 | C26 | C20 | H26 | 180.0° | 179.5° |
| S14 | C5 | C4 | H4 | 162.6° | 54.7° |
| S14 | C5 | N6 | H6 | 138.5° | 81.4° |
| C26 | C20 | C18 | H18 | 135.6° | 160.2° |
| C26 | C20 | C21 | H21 | 179.8° | 179.8° |
| C20 | C26 | C25 | H25 | 180.0° | 179.7° |
| H4 | C4 | N3 | H3 | 143.3° | 145.0° |
| H4 | C4 | C5 | H5 | 47.1° | 178.9° |
| H6 | N6 | C5 | H5 | 107.7° | 160.6° |
| H6 | N6 | C7 | H7 | 49.3° | 28.7° |
| H12A | C12 | H12C | H12B | 120.0° | 120.0° |
| H13A | C13 | H13B | H13C | 120.0° | 120.0° |
| H18 | C18 | N19 | H19B | 62.7° | 56.1° |
| H18 | C18 | N19 | H9 | 177.4° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H25 | C25 | C26 | H26 | 0.1° | 0.2° |
