A1JEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| C02 | N01 | sing | 1.46Å | 1.46Å | |
| N01 | C03 | sing | 1.35Å | 1.37Å | |
| C03 | O01 | doub | 1.22Å | 1.22Å | |
| C03 | N02 | sing | 1.35Å | 1.36Å | |
| N02 | C04 | sing | 1.47Å | 1.46Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C05 | C06 | sing | 1.53Å | 1.56Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C06 | O02 | sing | 1.43Å | 1.44Å | |
| O02 | C07 | sing | 1.43Å | 1.46Å | |
| C07 | C08 | sing | 1.51Å | 1.49Å | |
| C08 | N03 | doub | 1.30Å | 1.36Å | Aromatic |
| C08 | N04 | sing | 1.37Å | 1.48Å | Aromatic |
| N03 | C09 | sing | 1.35Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.42Å | 1.37Å | Aromatic |
| C09 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.33Å | Aromatic |
| C10 | N04 | sing | 1.36Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | F01 | sing | 1.35Å | 1.37Å | |
| C13 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H05 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H09 | sing | 1.09Å | 1.10Å | |
| C04 | H08 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| N01 | H06 | sing | 0.97Å | 1.00Å | |
| N02 | H07 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N01 | 109.5° | 109.5° |
| C02 | C01 | H01 | 109.5° | 109.4° |
| C02 | C01 | H03 | 109.5° | 109.5° |
| C02 | C01 | H02 | 109.5° | 109.5° |
| C01 | C02 | H05 | 109.5° | 109.5° |
| C01 | C02 | H04 | 109.5° | 109.5° |
| C02 | N01 | C03 | 118.6° | 120.0° |
| N01 | C02 | H05 | 109.4° | 109.4° |
| N01 | C02 | H04 | 109.5° | 109.4° |
| C02 | N01 | H06 | 120.7° | 120.0° |
| N01 | C03 | O01 | 124.3° | 120.0° |
| N01 | C03 | N02 | 113.4° | 120.0° |
| C03 | N01 | H06 | 120.7° | 120.0° |
| O01 | C03 | N02 | 122.3° | 120.0° |
| C03 | N02 | C04 | 122.9° | 120.0° |
| C03 | N02 | H07 | 118.6° | 120.0° |
| N02 | C04 | C05 | 114.8° | 109.4° |
| N02 | C04 | H09 | 108.1° | 109.4° |
| N02 | C04 | H08 | 108.1° | 109.5° |
| C04 | N02 | H07 | 118.6° | 120.0° |
| C04 | C05 | C06 | 116.2° | 109.7° |
| C04 | C05 | N04 | 105.2° | 109.7° |
| C05 | C04 | H09 | 108.1° | 109.5° |
| C05 | C04 | H08 | 108.1° | 109.5° |
| C04 | C05 | H10 | 109.4° | 109.8° |
| C06 | C05 | N04 | 105.5° | 108.2° |
| C05 | C06 | O02 | 112.8° | 109.6° |
| C06 | C05 | H10 | 109.5° | 109.7° |
| C05 | C06 | H12 | 108.6° | 109.4° |
| C05 | C06 | H11 | 108.6° | 109.4° |
| C05 | N04 | C08 | 123.4° | 123.2° |
| C05 | N04 | C10 | 131.6° | 129.4° |
| N04 | C05 | H10 | 110.9° | 109.7° |
| C06 | O02 | C07 | 114.0° | 114.0° |
| O02 | C06 | H12 | 108.6° | 109.5° |
| O02 | C06 | H11 | 108.6° | 109.4° |
| O02 | C07 | C08 | 106.8° | 107.9° |
| O02 | C07 | H13 | 110.2° | 109.8° |
| O02 | C07 | H14 | 110.1° | 109.8° |
| C07 | C08 | N03 | 128.0° | 127.4° |
| C07 | C08 | N04 | 122.7° | 122.6° |
| C08 | C07 | H13 | 110.1° | 109.8° |
| C08 | C07 | H14 | 110.1° | 109.8° |
| N03 | C08 | N04 | 109.2° | 110.0° |
| C08 | N03 | C09 | 107.3° | 109.5° |
| C08 | N04 | C10 | 104.3° | 107.4° |
| N03 | C09 | C10 | 111.7° | 107.2° |
| N03 | C09 | C14 | 129.2° | 132.1° |
| C10 | C09 | C14 | 119.1° | 120.8° |
| C09 | C10 | C11 | 124.5° | 121.1° |
| C09 | C10 | N04 | 107.4° | 105.9° |
| C09 | C14 | C13 | 116.3° | 117.0° |
| C09 | C14 | H17 | 121.8° | 121.5° |
| C11 | C10 | N04 | 128.0° | 132.9° |
| C10 | C11 | C12 | 116.5° | 117.1° |
| C10 | C11 | H15 | 121.7° | 121.4° |
| C11 | C12 | C13 | 119.5° | 122.0° |
| C12 | C11 | H15 | 121.8° | 121.4° |
| C11 | C12 | H16 | 120.3° | 119.0° |
| C12 | C13 | F01 | 115.7° | 119.0° |
| C12 | C13 | C14 | 124.1° | 122.0° |
| C13 | C12 | H16 | 120.2° | 119.0° |
| F01 | C13 | C14 | 120.2° | 119.0° |
| C13 | C14 | H17 | 121.8° | 121.5° |
| H01 | C01 | H03 | 109.4° | 109.4° |
| H01 | C01 | H02 | 109.5° | 109.5° |
| H03 | C01 | H02 | 109.5° | 109.5° |
| H05 | C02 | H04 | 109.5° | 109.5° |
| H09 | C04 | H08 | 109.5° | 109.5° |
| H12 | C06 | H11 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N01 | H05 | 120.0° | 120.0° |
| C01 | C02 | N01 | H04 | 120.0° | 120.0° |
| C01 | C02 | N01 | C03 | 168.0° | 180.0° |
| C02 | C01 | H01 | H03 | 120.0° | 119.9° |
| C02 | C01 | H01 | H02 | 120.0° | 120.0° |
| C02 | C01 | H03 | H02 | 120.0° | 120.0° |
| C01 | C02 | H05 | H04 | 120.0° | 120.0° |
| C01 | C02 | N01 | H06 | 12.0° | 0.0° |
| C02 | N01 | C03 | H06 | 180.0° | 180.0° |
| C02 | N01 | C03 | O01 | 2.3° | 0.0° |
| C02 | N01 | C03 | N02 | 179.8° | 180.0° |
| N01 | C02 | C01 | H01 | 180.0° | 60.0° |
| N01 | C02 | C01 | H03 | 60.0° | 59.9° |
| N01 | C02 | C01 | H02 | 60.0° | 180.0° |
| N01 | C02 | H05 | H04 | 120.0° | 119.9° |
| N01 | C03 | O01 | N02 | 177.7° | 180.0° |
| N01 | C03 | N02 | C04 | 178.9° | 180.0° |
| C03 | N01 | C02 | H05 | 71.9° | 60.0° |
| C03 | N01 | C02 | H04 | 48.0° | 60.0° |
| N01 | C03 | N02 | H07 | 1.1° | 0.0° |
| O01 | C03 | N02 | C04 | 3.1° | 0.1° |
| O01 | C03 | N01 | H06 | 177.7° | 180.0° |
| O01 | C03 | N02 | H07 | 176.9° | 180.0° |
| C03 | N02 | C04 | H07 | 180.0° | 180.0° |
| C03 | N02 | C04 | C05 | 154.8° | 180.0° |
| C03 | N02 | C04 | H09 | 34.0° | 60.0° |
| C03 | N02 | C04 | H08 | 84.5° | 60.0° |
| N02 | C03 | N01 | H06 | 0.2° | 0.0° |
| N02 | C04 | C05 | H09 | 120.7° | 120.0° |
| N02 | C04 | C05 | H08 | 120.8° | 120.0° |
| N02 | C04 | C05 | C06 | 65.0° | 65.0° |
| N02 | C04 | C05 | N04 | 51.2° | 176.2° |
| N02 | C04 | H09 | H08 | 117.6° | 120.0° |
| N02 | C04 | C05 | H10 | 170.4° | 55.6° |
| C04 | C05 | C06 | N04 | 116.0° | 119.7° |
| C04 | C05 | C06 | H10 | 124.5° | 120.7° |
| C04 | C05 | N04 | H10 | 118.2° | 120.6° |
| C04 | C05 | C06 | O02 | 66.5° | 168.3° |
| C04 | C05 | N04 | C08 | 103.3° | 136.1° |
| C04 | C05 | N04 | C10 | 65.9° | 43.9° |
| C05 | C04 | H09 | H08 | 117.6° | 120.1° |
| C04 | C05 | C06 | H12 | 173.1° | 71.6° |
| C04 | C05 | C06 | H11 | 54.0° | 48.3° |
| C05 | C04 | N02 | H07 | 25.2° | 0.0° |
| C06 | C05 | N04 | H10 | 118.5° | 119.7° |
| C05 | C06 | O02 | H12 | 120.5° | 120.0° |
| C05 | C06 | O02 | H11 | 120.5° | 120.0° |
| C05 | C06 | O02 | C07 | 71.4° | 70.6° |
| C06 | C05 | N04 | C08 | 20.1° | 16.4° |
| C06 | C05 | N04 | C10 | 170.7° | 163.6° |
| C06 | C05 | C04 | H09 | 174.2° | 175.0° |
| C06 | C05 | C04 | H08 | 55.8° | 54.9° |
| C05 | C06 | H12 | H11 | 118.5° | 119.9° |
| N04 | C05 | C06 | O02 | 49.6° | 48.6° |
| C05 | N04 | C08 | C07 | 7.6° | 0.2° |
| C05 | N04 | C08 | N03 | 175.7° | 179.9° |
| C05 | N04 | C08 | C10 | 171.7° | 180.0° |
| C05 | N04 | C10 | C09 | 173.8° | 179.8° |
| C05 | N04 | C10 | C11 | 9.7° | 0.1° |
| N04 | C05 | C04 | H09 | 69.5° | 56.3° |
| N04 | C05 | C04 | H08 | 172.0° | 63.8° |
| N04 | C05 | C06 | H12 | 70.9° | 168.7° |
| N04 | C05 | C06 | H11 | 170.1° | 71.4° |
| C06 | O02 | C07 | C08 | 50.9° | 49.9° |
| O02 | C06 | C05 | H10 | 169.0° | 71.0° |
| O02 | C06 | H12 | H11 | 118.4° | 120.0° |
| C06 | O02 | C07 | H13 | 68.7° | 69.7° |
| C06 | O02 | C07 | H14 | 170.5° | 169.6° |
| O02 | C07 | C08 | H13 | 119.6° | 119.6° |
| O02 | C07 | C08 | H14 | 119.6° | 119.7° |
| O02 | C07 | C08 | N03 | 163.7° | 165.3° |
| O02 | C07 | C08 | N04 | 20.3° | 14.6° |
| C07 | O02 | C06 | H12 | 49.1° | 169.4° |
| C07 | O02 | C06 | H11 | 168.1° | 49.4° |
| O02 | C07 | H13 | H14 | 121.2° | 120.8° |
| C07 | C08 | N03 | N04 | 176.5° | 180.0° |
| C07 | C08 | N03 | C09 | 179.7° | 180.0° |
| C07 | C08 | N04 | C10 | 179.3° | 179.9° |
| C08 | C07 | H13 | H14 | 121.2° | 120.7° |
| C08 | N03 | C09 | C10 | 1.2° | 0.1° |
| C08 | N03 | C09 | C14 | 179.2° | 180.0° |
| N03 | C08 | N04 | C10 | 4.0° | 0.1° |
| N03 | C08 | C07 | H13 | 76.7° | 75.0° |
| N03 | C08 | C07 | H14 | 44.1° | 45.7° |
| N04 | C08 | N03 | C09 | 3.3° | 0.0° |
| C08 | N04 | C10 | C09 | 3.2° | 0.1° |
| C08 | N04 | C10 | C11 | 179.7° | 179.9° |
| C08 | N04 | C05 | H10 | 138.6° | 103.3° |
| N04 | C08 | C07 | H13 | 99.3° | 105.0° |
| N04 | C08 | C07 | H14 | 139.9° | 134.3° |
| N03 | C09 | C10 | C14 | 178.2° | 179.9° |
| N03 | C09 | C10 | C11 | 178.0° | 179.9° |
| N03 | C09 | C10 | N04 | 1.4° | 0.2° |
| N03 | C09 | C14 | C13 | 178.5° | 179.9° |
| N03 | C09 | C14 | H17 | 1.5° | 0.1° |
| C09 | C10 | C11 | N04 | 175.9° | 179.9° |
| C09 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C09 | C14 | C13 | 0.7° | 0.0° |
| C09 | C10 | C11 | H15 | 179.4° | 180.0° |
| C10 | C09 | C14 | H17 | 179.4° | 180.0° |
| C14 | C09 | C10 | C11 | 0.2° | 0.0° |
| C14 | C09 | C10 | N04 | 176.8° | 179.9° |
| C09 | C14 | C13 | C12 | 1.1° | 0.1° |
| C09 | C14 | C13 | F01 | 178.2° | 180.0° |
| C09 | C14 | C13 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H16 | 179.7° | 180.0° |
| N04 | C10 | C11 | C12 | 176.6° | 179.9° |
| C10 | N04 | C05 | H10 | 52.3° | 76.8° |
| N04 | C10 | C11 | H15 | 3.5° | 0.1° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | F01 | 178.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C12 | C13 | F01 | C14 | 179.4° | 180.0° |
| C13 | C12 | C11 | H15 | 179.8° | 180.0° |
| C12 | C13 | C14 | H17 | 178.9° | 179.9° |
| F01 | C13 | C12 | H16 | 1.3° | 0.0° |
| F01 | C13 | C14 | H17 | 1.8° | 0.0° |
| C14 | C13 | C12 | H16 | 179.4° | 179.9° |
| H01 | C01 | H03 | H02 | 120.0° | 120.0° |
| H01 | C01 | C02 | H05 | 60.0° | 60.0° |
| H01 | C01 | C02 | H04 | 60.0° | 180.0° |
| H03 | C01 | C02 | H05 | 60.0° | 179.9° |
| H03 | C01 | C02 | H04 | 180.0° | 60.0° |
| H02 | C01 | C02 | H05 | 180.0° | 60.0° |
| H02 | C01 | C02 | H04 | 60.0° | 60.0° |
| H05 | C02 | N01 | H06 | 108.0° | 120.0° |
| H04 | C02 | N01 | H06 | 132.0° | 120.0° |
| H09 | C04 | C05 | H10 | 49.7° | 64.4° |
| H09 | C04 | N02 | H07 | 146.0° | 120.0° |
| H08 | C04 | C05 | H10 | 68.8° | 175.6° |
| H08 | C04 | N02 | H07 | 95.6° | 120.0° |
| H10 | C05 | C06 | H12 | 48.5° | 49.0° |
| H10 | C05 | C06 | H11 | 70.5° | 168.9° |
| H15 | C11 | C12 | H16 | 0.2° | 0.1° |
