A1JE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.43Å | 1.44Å | |
| C01 | C11 | sing | 1.55Å | 1.52Å | |
| C01 | C13 | sing | 1.54Å | 1.53Å | |
| O01 | C02 | sing | 1.44Å | 1.45Å | |
| C02 | C03 | sing | 1.55Å | 1.53Å | |
| C03 | O02 | sing | 1.45Å | 1.45Å | |
| C03 | C11 | sing | 1.55Å | 1.52Å | |
| O02 | C04 | sing | 1.35Å | 1.36Å | |
| C04 | O03 | doub | 1.22Å | 1.23Å | |
| C04 | N01 | sing | 1.35Å | 1.38Å | |
| N01 | C05 | sing | 1.40Å | 1.40Å | |
| C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.36Å | Aromatic |
| C09 | F01 | sing | 1.35Å | 1.37Å | |
| C09 | C10 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | O04 | sing | 1.44Å | 1.45Å | |
| O04 | C12 | sing | 1.44Å | 1.44Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C13 | N02 | sing | 1.47Å | 1.49Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C06 | H07 | sing | 1.08Å | 1.08Å | |
| C07 | H08 | sing | 1.08Å | 1.08Å | |
| C08 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H02 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H06 | sing | 0.97Å | 1.00Å | |
| N02 | H1 | sing | 1.01Å | 1.00Å | |
| N02 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C11 | 106.9° | 107.5° |
| O01 | C01 | C13 | 111.2° | 109.5° |
| C01 | O01 | C02 | 109.1° | 110.1° |
| O01 | C01 | H01 | 112.3° | 111.6° |
| C11 | C01 | C13 | 104.1° | 104.0° |
| C01 | C11 | C03 | 105.8° | 102.3° |
| C01 | C11 | O04 | 108.2° | 104.8° |
| C11 | C01 | H01 | 111.0° | 111.6° |
| C01 | C11 | H02 | 108.8° | 113.4° |
| C01 | C13 | C12 | 98.5° | 104.2° |
| C01 | C13 | N02 | 117.4° | 110.5° |
| C13 | C01 | H01 | 110.9° | 112.3° |
| C01 | C13 | H13 | 107.8° | 110.5° |
| O01 | C02 | C03 | 107.9° | 105.0° |
| O01 | C02 | H04 | 109.9° | 110.3° |
| O01 | C02 | H03 | 109.9° | 110.4° |
| C02 | C03 | O02 | 108.9° | 111.0° |
| C02 | C03 | C11 | 101.1° | 101.3° |
| C03 | C02 | H04 | 109.8° | 110.3° |
| C03 | C02 | H03 | 109.8° | 110.3° |
| C02 | C03 | H05 | 110.9° | 111.1° |
| O02 | C03 | C11 | 112.1° | 111.1° |
| C03 | O02 | C04 | 117.7° | 117.0° |
| O02 | C03 | H05 | 112.2° | 110.9° |
| C03 | C11 | O04 | 115.1° | 108.2° |
| C03 | C11 | H02 | 108.9° | 113.9° |
| C11 | C03 | H05 | 111.1° | 111.1° |
| O02 | C04 | O03 | 124.3° | 120.0° |
| O02 | C04 | N01 | 108.5° | 120.0° |
| O03 | C04 | N01 | 127.2° | 120.0° |
| C04 | N01 | C05 | 126.7° | 120.0° |
| C04 | N01 | H06 | 116.7° | 120.0° |
| N01 | C05 | C06 | 117.4° | 120.1° |
| N01 | C05 | C10 | 124.1° | 120.1° |
| C05 | N01 | H06 | 116.7° | 120.0° |
| C06 | C05 | C10 | 118.5° | 119.8° |
| C05 | C06 | C07 | 120.6° | 120.0° |
| C05 | C06 | H07 | 119.7° | 119.9° |
| C05 | C10 | C09 | 120.3° | 120.0° |
| C05 | C10 | H10 | 119.8° | 120.0° |
| C06 | C07 | C08 | 120.4° | 120.1° |
| C07 | C06 | H07 | 119.7° | 120.1° |
| C06 | C07 | H08 | 119.8° | 120.0° |
| C07 | C08 | C09 | 119.2° | 120.2° |
| C08 | C07 | H08 | 119.8° | 120.0° |
| C07 | C08 | H09 | 120.4° | 119.9° |
| C08 | C09 | F01 | 118.4° | 120.0° |
| C08 | C09 | C10 | 120.9° | 120.0° |
| C09 | C08 | H09 | 120.4° | 119.9° |
| F01 | C09 | C10 | 120.6° | 120.0° |
| C09 | C10 | H10 | 119.8° | 120.0° |
| C11 | O04 | C12 | 104.9° | 105.7° |
| O04 | C11 | H02 | 109.8° | 113.2° |
| O04 | C12 | C13 | 106.8° | 104.8° |
| O04 | C12 | H11 | 110.1° | 110.3° |
| O04 | C12 | H12 | 110.2° | 110.5° |
| C12 | C13 | N02 | 116.3° | 110.5° |
| C13 | C12 | H11 | 110.1° | 110.4° |
| C13 | C12 | H12 | 110.1° | 110.4° |
| C12 | C13 | H13 | 108.0° | 110.5° |
| N02 | C13 | H13 | 108.2° | 110.5° |
| C13 | N02 | H1 | 109.5° | 111.0° |
| C13 | N02 | H14 | 109.5° | 111.0° |
| H04 | C02 | H03 | 109.5° | 110.3° |
| H11 | C12 | H12 | 109.5° | 110.4° |
| H1 | N02 | H14 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C11 | C13 | 117.8° | 116.1° |
| O01 | C01 | C11 | H01 | 122.8° | 122.7° |
| O01 | C01 | C13 | H01 | 125.8° | 124.5° |
| C01 | O01 | C02 | C03 | 16.1° | 25.7° |
| O01 | C01 | C11 | C03 | 21.1° | 19.4° |
| O01 | C01 | C11 | O04 | 102.8° | 93.5° |
| O01 | C01 | C13 | C12 | 81.5° | 115.9° |
| O01 | C01 | C13 | N02 | 153.0° | 125.4° |
| C01 | O01 | C02 | H04 | 135.9° | 93.1° |
| C01 | O01 | C02 | H03 | 103.6° | 144.7° |
| O01 | C01 | C11 | H02 | 137.9° | 142.5° |
| O01 | C01 | C13 | H13 | 30.5° | 2.8° |
| C11 | C01 | C13 | H01 | 119.5° | 120.9° |
| C11 | C01 | O01 | C02 | 3.1° | 3.8° |
| C01 | C11 | C03 | C02 | 29.1° | 33.0° |
| C01 | C11 | C03 | O02 | 145.0° | 151.0° |
| C01 | C11 | C03 | O04 | 119.4° | 110.3° |
| C01 | C11 | C03 | H02 | 116.8° | 122.8° |
| C01 | C11 | O04 | H02 | 118.6° | 124.1° |
| C01 | C11 | O04 | C12 | 11.5° | 39.5° |
| C11 | C01 | C13 | C12 | 33.3° | 1.3° |
| C11 | C01 | C13 | N02 | 92.3° | 119.9° |
| C01 | C11 | C03 | H05 | 88.6° | 85.0° |
| C11 | C01 | C13 | H13 | 145.3° | 117.4° |
| C13 | C01 | O01 | C02 | 116.1° | 108.6° |
| C13 | C01 | C11 | C03 | 138.8° | 135.4° |
| C13 | C01 | C11 | O04 | 15.0° | 22.5° |
| C01 | C13 | C12 | O04 | 42.3° | 24.7° |
| C01 | C13 | C12 | N02 | 126.3° | 118.7° |
| C01 | C13 | C12 | H13 | 111.9° | 118.7° |
| C01 | C13 | N02 | H13 | 122.2° | 122.6° |
| C13 | C01 | C11 | H02 | 104.3° | 101.4° |
| C01 | C13 | C12 | H11 | 161.9° | 143.5° |
| C01 | C13 | C12 | H12 | 77.3° | 94.3° |
| C01 | C13 | N02 | H1 | 180.0° | 179.9° |
| C01 | C13 | N02 | H14 | 60.0° | 56.0° |
| O01 | C02 | C03 | H04 | 119.8° | 118.8° |
| O01 | C02 | C03 | H03 | 119.8° | 119.0° |
| O01 | C02 | C03 | O02 | 146.2° | 154.5° |
| O01 | C02 | C03 | C11 | 28.0° | 36.5° |
| C02 | O01 | C01 | H01 | 118.9° | 126.5° |
| O01 | C02 | H04 | H03 | 120.7° | 122.2° |
| O01 | C02 | C03 | H05 | 89.9° | 81.5° |
| C02 | C03 | O02 | C11 | 111.1° | 111.9° |
| C02 | C03 | O02 | H05 | 123.2° | 124.0° |
| C02 | C03 | C11 | H05 | 117.7° | 118.0° |
| C02 | C03 | O02 | C04 | 140.9° | 91.4° |
| C02 | C03 | C11 | O04 | 90.3° | 77.3° |
| C03 | C02 | H04 | H03 | 120.7° | 122.2° |
| C02 | C03 | C11 | H02 | 145.9° | 155.8° |
| O02 | C03 | C11 | H05 | 126.4° | 124.0° |
| C03 | O02 | C04 | O03 | 9.9° | 0.0° |
| C03 | O02 | C04 | N01 | 169.9° | 180.0° |
| O02 | C03 | C11 | O04 | 25.6° | 40.7° |
| O02 | C03 | C02 | H04 | 94.0° | 35.7° |
| O02 | C03 | C02 | H03 | 26.4° | 86.5° |
| O02 | C03 | C11 | H02 | 98.2° | 86.2° |
| C11 | C03 | O02 | C04 | 108.0° | 156.7° |
| C03 | C11 | O04 | H02 | 123.3° | 127.3° |
| C03 | C11 | O04 | C12 | 106.6° | 148.1° |
| C03 | C11 | C01 | H01 | 101.8° | 103.3° |
| C11 | C03 | C02 | H04 | 147.8° | 82.3° |
| C11 | C03 | C02 | H03 | 91.8° | 155.5° |
| O02 | C04 | O03 | N01 | 179.7° | 179.9° |
| O02 | C04 | N01 | C05 | 170.1° | 175.4° |
| C04 | O02 | C03 | H05 | 17.8° | 32.6° |
| O02 | C04 | N01 | H06 | 9.9° | 4.6° |
| O03 | C04 | N01 | C05 | 10.2° | 4.6° |
| O03 | C04 | N01 | H06 | 169.8° | 175.4° |
| C04 | N01 | C05 | H06 | 180.0° | 180.0° |
| C04 | N01 | C05 | C06 | 178.1° | 35.1° |
| C04 | N01 | C05 | C10 | 0.9° | 144.9° |
| N01 | C05 | C06 | C10 | 179.1° | 179.9° |
| N01 | C05 | C06 | C07 | 179.2° | 180.0° |
| N01 | C05 | C10 | C09 | 178.2° | 179.8° |
| N01 | C05 | C10 | H10 | 1.8° | 0.1° |
| N01 | C05 | C06 | H07 | 0.8° | 0.0° |
| C05 | C06 | C07 | H07 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.1° | 0.0° |
| C06 | C05 | C10 | C09 | 0.8° | 0.3° |
| C06 | C05 | C10 | H10 | 179.2° | 180.0° |
| C05 | C06 | C07 | H08 | 178.9° | 180.0° |
| C06 | C05 | N01 | H06 | 1.9° | 145.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C10 | C09 | C08 | 0.7° | 0.5° |
| C05 | C10 | C09 | F01 | 178.4° | 180.0° |
| C05 | C10 | C09 | H10 | 180.0° | 179.7° |
| C10 | C05 | C06 | H07 | 179.9° | 180.0° |
| C10 | C05 | N01 | H06 | 179.0° | 35.1° |
| C06 | C07 | C08 | H08 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.3° | 0.3° |
| C06 | C07 | C08 | H09 | 178.7° | 179.9° |
| C07 | C08 | C09 | H09 | 180.0° | 179.8° |
| C07 | C08 | C09 | F01 | 179.5° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.5° |
| C08 | C07 | C06 | H07 | 178.8° | 180.0° |
| C08 | C09 | F01 | C10 | 179.1° | 179.5° |
| C08 | C09 | C10 | H10 | 179.3° | 179.8° |
| C09 | C08 | C07 | H08 | 178.7° | 179.7° |
| F01 | C09 | C10 | H10 | 1.6° | 0.3° |
| F01 | C09 | C08 | H09 | 0.5° | 0.2° |
| C10 | C09 | C08 | H09 | 179.6° | 179.7° |
| C11 | O04 | C12 | C13 | 34.5° | 40.5° |
| O04 | C11 | C01 | H01 | 134.4° | 143.8° |
| C11 | O04 | C12 | H11 | 154.1° | 159.3° |
| C11 | O04 | C12 | H12 | 85.1° | 78.4° |
| O04 | C11 | C03 | H05 | 152.0° | 164.7° |
| O04 | C12 | C13 | H11 | 119.6° | 118.8° |
| O04 | C12 | C13 | H12 | 119.6° | 118.9° |
| O04 | C12 | C13 | N02 | 84.0° | 143.4° |
| C12 | O04 | C11 | H02 | 130.1° | 84.6° |
| O04 | C12 | H11 | H12 | 121.2° | 122.4° |
| O04 | C12 | C13 | H13 | 154.2° | 94.0° |
| C12 | C13 | N02 | H13 | 121.7° | 122.6° |
| C12 | C13 | C01 | H01 | 152.7° | 119.6° |
| C13 | C12 | H11 | H12 | 121.2° | 122.3° |
| C12 | C13 | N02 | H1 | 63.9° | 65.3° |
| C12 | C13 | N02 | H14 | 176.1° | 170.8° |
| N02 | C13 | C01 | H01 | 27.2° | 0.9° |
| N02 | C13 | C12 | H11 | 35.6° | 97.9° |
| N02 | C13 | C12 | H12 | 156.4° | 24.4° |
| C13 | N02 | H1 | H14 | 120.0° | 123.9° |
| H01 | C01 | C11 | H02 | 15.1° | 19.9° |
| H01 | C01 | C13 | H13 | 95.2° | 121.7° |
| H04 | C02 | C03 | H05 | 29.9° | 159.7° |
| H03 | C02 | C03 | H05 | 150.4° | 37.5° |
| H07 | C06 | C07 | H08 | 1.1° | 0.0° |
| H08 | C07 | C08 | H09 | 1.3° | 0.0° |
| H02 | C11 | C03 | H05 | 28.2° | 37.8° |
| H11 | C12 | C13 | H13 | 86.2° | 24.8° |
| H12 | C12 | C13 | H13 | 34.6° | 147.1° |
| H13 | C13 | N02 | H1 | 57.7° | 57.3° |
| H13 | C13 | N02 | H14 | 62.2° | 66.5° |
