A1JEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.44Å | 1.49Å | |
| C01 | C02 | sing | 1.55Å | 1.54Å | |
| C02 | N01 | sing | 1.47Å | 1.48Å | |
| C02 | C03 | sing | 1.55Å | 1.57Å | |
| C03 | O02 | sing | 1.43Å | 1.44Å | |
| C03 | C04 | sing | 1.54Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C04 | O01 | sing | 1.44Å | 1.46Å | |
| C05 | N02 | sing | 1.47Å | 1.49Å | |
| N02 | C06 | sing | 1.47Å | 1.50Å | |
| N02 | C14 | sing | 1.47Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H06 | sing | 1.09Å | 1.10Å | |
| C04 | H07 | sing | 1.09Å | 1.10Å | |
| C05 | H08 | sing | 1.09Å | 1.10Å | |
| C05 | H09 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| N01 | H05 | sing | 1.01Å | 1.00Å | |
| N01 | H04 | sing | 1.01Å | 1.00Å | |
| O02 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C02 | 105.9° | 103.5° |
| C01 | O01 | C04 | 108.5° | 107.0° |
| O01 | C01 | H02 | 110.3° | 110.6° |
| O01 | C01 | H01 | 110.4° | 110.6° |
| C01 | C02 | N01 | 112.2° | 110.9° |
| C01 | C02 | C03 | 101.6° | 102.1° |
| C02 | C01 | H02 | 110.3° | 110.6° |
| C02 | C01 | H01 | 110.3° | 110.6° |
| C01 | C02 | H03 | 109.3° | 111.0° |
| N01 | C02 | C03 | 114.1° | 110.9° |
| N01 | C02 | H03 | 110.2° | 110.8° |
| C02 | N01 | H05 | 109.5° | 111.0° |
| C02 | N01 | H04 | 109.5° | 111.0° |
| C02 | C03 | O02 | 110.6° | 110.5° |
| C02 | C03 | C04 | 103.9° | 104.2° |
| C03 | C02 | H03 | 109.0° | 110.9° |
| C02 | C03 | H06 | 111.6° | 110.5° |
| O02 | C03 | C04 | 104.2° | 110.5° |
| O02 | C03 | H06 | 113.6° | 110.4° |
| C03 | O02 | H22 | 109.5° | 114.0° |
| C03 | C04 | C05 | 111.0° | 109.9° |
| C03 | C04 | O01 | 99.5° | 107.3° |
| C04 | C03 | H06 | 112.2° | 110.6° |
| C03 | C04 | H07 | 110.7° | 109.9° |
| C05 | C04 | O01 | 113.4° | 109.8° |
| C04 | C05 | N02 | 117.9° | 109.5° |
| C05 | C04 | H07 | 110.2° | 109.9° |
| C04 | C05 | H08 | 107.3° | 109.5° |
| C04 | C05 | H09 | 107.3° | 109.5° |
| O01 | C04 | H07 | 111.8° | 110.0° |
| C05 | N02 | C06 | 105.5° | 111.0° |
| C05 | N02 | C14 | 113.0° | 111.0° |
| N02 | C05 | H08 | 107.3° | 109.5° |
| N02 | C05 | H09 | 107.3° | 109.4° |
| C06 | N02 | C14 | 111.3° | 111.0° |
| N02 | C06 | C07 | 112.4° | 109.5° |
| N02 | C06 | H10 | 108.8° | 109.5° |
| N02 | C06 | H11 | 108.8° | 109.4° |
| N02 | C14 | H21 | 109.5° | 109.5° |
| N02 | C14 | H20 | 109.5° | 109.5° |
| N02 | C14 | H19 | 109.5° | 109.5° |
| C06 | C07 | C08 | 114.1° | 109.4° |
| C07 | C06 | H10 | 108.7° | 109.5° |
| C07 | C06 | H11 | 108.7° | 109.5° |
| C06 | C07 | H13 | 108.3° | 109.5° |
| C06 | C07 | H12 | 108.3° | 109.5° |
| C07 | C08 | C09 | 123.7° | 120.0° |
| C07 | C08 | C13 | 118.9° | 120.0° |
| C08 | C07 | H13 | 108.3° | 109.5° |
| C08 | C07 | H12 | 108.3° | 109.4° |
| C09 | C08 | C13 | 117.5° | 120.0° |
| C08 | C09 | C10 | 123.6° | 120.0° |
| C08 | C09 | H14 | 118.2° | 120.0° |
| C08 | C13 | C12 | 119.6° | 120.1° |
| C08 | C13 | H18 | 120.2° | 120.0° |
| C09 | C10 | C11 | 117.1° | 120.0° |
| C09 | C10 | H15 | 121.5° | 120.0° |
| C10 | C09 | H14 | 118.2° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H15 | 121.4° | 120.0° |
| C10 | C11 | H16 | 119.8° | 120.0° |
| C11 | C12 | C13 | 122.0° | 120.0° |
| C12 | C11 | H16 | 119.8° | 120.0° |
| C11 | C12 | H17 | 119.0° | 120.0° |
| C13 | C12 | H17 | 119.0° | 120.0° |
| C12 | C13 | H18 | 120.2° | 120.0° |
| H21 | C14 | H20 | 109.5° | 109.5° |
| H21 | C14 | H19 | 109.5° | 109.4° |
| H20 | C14 | H19 | 109.5° | 109.4° |
| H02 | C01 | H01 | 109.5° | 110.7° |
| H08 | C05 | H09 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.4° | 109.5° |
| H13 | C07 | H12 | 109.5° | 109.5° |
| H05 | N01 | H04 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | H02 | 119.4° | 118.5° |
| O01 | C01 | C02 | H01 | 119.5° | 118.5° |
| O01 | C01 | C02 | N01 | 129.2° | 81.2° |
| O01 | C01 | C02 | C03 | 7.0° | 37.0° |
| C01 | O01 | C04 | C03 | 41.2° | 26.5° |
| C01 | O01 | C04 | C05 | 159.1° | 146.0° |
| O01 | C01 | H02 | H01 | 121.6° | 123.0° |
| O01 | C01 | C02 | H03 | 108.2° | 155.2° |
| C01 | O01 | C04 | H07 | 75.7° | 93.0° |
| C01 | C02 | N01 | C03 | 114.9° | 112.7° |
| C01 | C02 | N01 | H03 | 122.1° | 123.7° |
| C01 | C02 | C03 | H03 | 115.3° | 118.3° |
| C01 | C02 | C03 | O02 | 143.1° | 97.8° |
| C01 | C02 | C03 | C04 | 31.7° | 20.8° |
| C02 | C01 | O01 | C04 | 21.8° | 40.0° |
| C02 | C01 | H02 | H01 | 121.6° | 122.9° |
| C01 | C02 | C03 | H06 | 89.4° | 139.7° |
| C01 | C02 | N01 | H05 | 180.0° | 61.5° |
| C01 | C02 | N01 | H04 | 60.0° | 174.6° |
| N01 | C02 | C03 | H03 | 123.7° | 123.6° |
| N01 | C02 | C03 | O02 | 95.9° | 144.0° |
| N01 | C02 | C03 | C04 | 152.7° | 97.3° |
| N01 | C02 | C01 | H02 | 9.8° | 160.4° |
| N01 | C02 | C01 | H01 | 111.3° | 37.4° |
| N01 | C02 | C03 | H06 | 31.6° | 21.5° |
| C02 | N01 | H05 | H04 | 120.0° | 123.9° |
| C02 | C03 | O02 | C04 | 111.1° | 114.7° |
| C02 | C03 | O02 | H06 | 126.5° | 122.6° |
| C02 | C03 | C04 | H06 | 120.7° | 118.8° |
| C02 | C03 | C04 | C05 | 164.2° | 121.5° |
| C02 | C03 | C04 | O01 | 44.6° | 2.1° |
| C03 | C02 | C01 | H02 | 112.5° | 81.5° |
| C03 | C02 | C01 | H01 | 126.4° | 155.5° |
| C02 | C03 | C04 | H07 | 73.1° | 117.5° |
| C03 | C02 | N01 | H05 | 65.1° | 174.2° |
| C03 | C02 | N01 | H04 | 54.9° | 61.9° |
| C02 | C03 | O02 | H22 | 180.0° | 61.5° |
| O02 | C03 | C04 | H06 | 123.4° | 122.6° |
| O02 | C03 | C04 | C05 | 79.9° | 119.9° |
| O02 | C03 | C04 | O01 | 160.5° | 120.7° |
| O02 | C03 | C02 | H03 | 27.7° | 20.5° |
| O02 | C03 | C04 | H07 | 42.8° | 1.1° |
| C03 | C04 | C05 | O01 | 110.9° | 117.9° |
| C03 | C04 | C05 | H07 | 123.0° | 121.0° |
| C03 | C04 | O01 | H07 | 116.9° | 119.5° |
| C03 | C04 | C05 | N02 | 171.3° | 174.8° |
| C04 | C03 | C02 | H03 | 83.6° | 139.1° |
| C03 | C04 | C05 | H08 | 67.5° | 65.3° |
| C03 | C04 | C05 | H09 | 50.1° | 54.8° |
| C04 | C03 | O02 | H22 | 68.9° | 176.3° |
| C05 | C04 | O01 | H07 | 125.3° | 121.0° |
| C04 | C05 | N02 | H08 | 121.2° | 120.0° |
| C04 | C05 | N02 | H09 | 121.2° | 120.0° |
| C04 | C05 | N02 | C06 | 174.5° | 75.9° |
| C04 | C05 | N02 | C14 | 63.7° | 160.2° |
| C05 | C04 | C03 | H06 | 43.5° | 2.7° |
| C04 | C05 | H08 | H09 | 116.2° | 120.0° |
| O01 | C04 | C05 | N02 | 77.8° | 67.4° |
| C04 | O01 | C01 | H02 | 141.2° | 78.4° |
| C04 | O01 | C01 | H01 | 97.6° | 158.5° |
| O01 | C04 | C03 | H06 | 76.1° | 116.7° |
| O01 | C04 | C05 | H08 | 43.4° | 52.6° |
| O01 | C04 | C05 | H09 | 161.0° | 172.6° |
| C05 | N02 | C06 | C14 | 122.9° | 124.0° |
| C05 | N02 | C06 | C07 | 161.9° | 170.0° |
| C05 | N02 | C14 | H21 | 180.0° | 66.0° |
| C05 | N02 | C14 | H20 | 60.0° | 174.0° |
| C05 | N02 | C14 | H19 | 60.0° | 54.0° |
| N02 | C05 | C04 | H07 | 48.3° | 53.7° |
| N02 | C05 | H08 | H09 | 116.2° | 120.0° |
| C05 | N02 | C06 | H10 | 77.6° | 50.0° |
| C05 | N02 | C06 | H11 | 41.5° | 70.0° |
| N02 | C06 | C07 | H10 | 120.5° | 120.0° |
| N02 | C06 | C07 | H11 | 120.5° | 120.0° |
| N02 | C06 | C07 | C08 | 174.2° | 180.0° |
| C06 | N02 | C14 | H21 | 61.5° | 58.0° |
| C06 | N02 | C14 | H20 | 178.5° | 62.1° |
| C06 | N02 | C14 | H19 | 58.5° | 177.9° |
| C06 | N02 | C05 | H08 | 64.3° | 164.1° |
| C06 | N02 | C05 | H09 | 53.2° | 44.1° |
| N02 | C06 | H10 | H11 | 118.7° | 120.0° |
| N02 | C06 | C07 | H13 | 53.5° | 60.0° |
| N02 | C06 | C07 | H12 | 65.1° | 60.0° |
| C14 | N02 | C06 | C07 | 75.2° | 66.0° |
| N02 | C14 | H21 | H20 | 120.0° | 120.1° |
| N02 | C14 | H21 | H19 | 120.0° | 120.0° |
| N02 | C14 | H20 | H19 | 120.0° | 120.0° |
| C14 | N02 | C05 | H08 | 57.5° | 40.2° |
| C14 | N02 | C05 | H09 | 175.1° | 79.8° |
| C14 | N02 | C06 | H10 | 45.3° | 174.0° |
| C14 | N02 | C06 | H11 | 164.4° | 54.0° |
| C06 | C07 | C08 | H13 | 120.7° | 120.0° |
| C06 | C07 | C08 | H12 | 120.7° | 120.0° |
| C06 | C07 | C08 | C09 | 91.1° | 90.0° |
| C06 | C07 | C08 | C13 | 89.4° | 90.5° |
| C07 | C06 | H10 | H11 | 118.6° | 120.0° |
| C06 | C07 | H13 | H12 | 117.9° | 120.1° |
| C07 | C08 | C09 | C13 | 179.5° | 179.5° |
| C07 | C08 | C09 | C10 | 179.2° | 180.0° |
| C07 | C08 | C13 | C12 | 179.5° | 179.7° |
| C07 | C08 | C13 | H18 | 0.5° | 0.3° |
| C08 | C07 | C06 | H10 | 65.3° | 60.0° |
| C08 | C07 | C06 | H11 | 53.8° | 60.0° |
| C08 | C07 | H13 | H12 | 117.9° | 120.0° |
| C07 | C08 | C09 | H14 | 0.8° | 0.0° |
| C08 | C09 | C10 | H14 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.9° | 0.5° |
| C09 | C08 | C13 | C12 | 1.0° | 0.3° |
| C08 | C09 | C10 | H15 | 179.1° | 179.8° |
| C09 | C08 | C13 | H18 | 179.0° | 179.8° |
| C09 | C08 | C07 | H13 | 148.2° | 30.0° |
| C09 | C08 | C07 | H12 | 29.6° | 150.0° |
| C13 | C08 | C09 | C10 | 0.2° | 0.5° |
| C08 | C13 | C12 | C11 | 1.5° | 0.0° |
| C08 | C13 | C12 | H18 | 180.0° | 180.0° |
| C08 | C13 | C12 | H17 | 178.5° | 180.0° |
| C13 | C08 | C07 | H13 | 31.3° | 149.5° |
| C13 | C08 | C07 | H12 | 149.9° | 29.5° |
| C13 | C08 | C09 | H14 | 179.8° | 179.5° |
| C09 | C10 | C11 | H15 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C09 | C10 | C11 | H16 | 179.6° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C12 | H17 | 179.2° | 179.9° |
| C11 | C10 | C09 | H14 | 179.1° | 179.5° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | H15 | 179.6° | 180.0° |
| C11 | C12 | C13 | H18 | 178.5° | 180.0° |
| C13 | C12 | C11 | H16 | 179.2° | 180.0° |
| H15 | C10 | C11 | H16 | 0.4° | 0.1° |
| H15 | C10 | C09 | H14 | 0.9° | 0.2° |
| H16 | C11 | C12 | H17 | 0.8° | 0.0° |
| H17 | C12 | C13 | H18 | 1.5° | 0.0° |
| H21 | C14 | H20 | H19 | 120.0° | 120.0° |
| H02 | C01 | C02 | H03 | 132.4° | 36.7° |
| H01 | C01 | C02 | H03 | 11.3° | 86.2° |
| H03 | C02 | C03 | H06 | 155.3° | 102.1° |
| H03 | C02 | N01 | H05 | 57.9° | 62.2° |
| H03 | C02 | N01 | H04 | 177.9° | 61.7° |
| H06 | C03 | C04 | H07 | 166.2° | 123.7° |
| H06 | C03 | O02 | H22 | 53.5° | 61.0° |
| H07 | C04 | C05 | H08 | 169.5° | 173.7° |
| H07 | C04 | C05 | H09 | 72.9° | 66.3° |
| H10 | C06 | C07 | H13 | 174.0° | 60.0° |
| H10 | C06 | C07 | H12 | 55.4° | 180.0° |
| H11 | C06 | C07 | H13 | 66.9° | 180.0° |
| H11 | C06 | C07 | H12 | 174.4° | 59.9° |
