A1JE8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | sing | 1.43Å | 1.45Å | |
| C01 | C02 | sing | 1.54Å | 1.54Å | |
| C01 | C04 | sing | 1.54Å | 1.54Å | |
| C02 | N01 | sing | 1.48Å | 1.48Å | |
| N01 | C03 | sing | 1.48Å | 1.49Å | |
| C03 | C04 | sing | 1.54Å | 1.55Å | |
| C03 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | N02 | doub | 1.31Å | 1.37Å | Aromatic |
| C05 | O02 | sing | 1.34Å | 1.43Å | Aromatic |
| N02 | C06 | sing | 1.35Å | 1.39Å | Aromatic |
| C06 | N03 | doub | 1.31Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.44Å | |
| N03 | O02 | sing | 1.21Å | 1.53Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.35Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | F01 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.39Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | 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 | |
| C04 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H09 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| O01 | H01 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C02 | 109.7° | 110.4° |
| O01 | C01 | C04 | 113.1° | 110.3° |
| O01 | C01 | H02 | 111.2° | 110.4° |
| C01 | O01 | H01 | 109.5° | 114.0° |
| C02 | C01 | C04 | 102.8° | 105.0° |
| C01 | C02 | N01 | 106.0° | 104.6° |
| C02 | C01 | H02 | 109.9° | 110.3° |
| C01 | C02 | H04 | 110.3° | 110.4° |
| C01 | C02 | H03 | 110.3° | 110.4° |
| C01 | C04 | C03 | 100.7° | 105.1° |
| C04 | C01 | H02 | 109.8° | 110.3° |
| C01 | C04 | H07 | 111.6° | 110.3° |
| C01 | C04 | H08 | 111.6° | 110.3° |
| C02 | N01 | C03 | 107.7° | 104.2° |
| N01 | C02 | H04 | 110.3° | 110.4° |
| N01 | C02 | H03 | 110.3° | 110.4° |
| C02 | N01 | H1 | 109.9° | 111.0° |
| N01 | C03 | C04 | 106.3° | 104.6° |
| N01 | C03 | C05 | 112.6° | 110.5° |
| N01 | C03 | H06 | 105.8° | 110.5° |
| C03 | N01 | H1 | 109.9° | 111.0° |
| C04 | C03 | C05 | 120.2° | 110.4° |
| C04 | C03 | H06 | 105.3° | 110.4° |
| C03 | C04 | H07 | 111.6° | 110.4° |
| C03 | C04 | H08 | 111.6° | 110.3° |
| C03 | C05 | N02 | 129.3° | 126.5° |
| C03 | C05 | O02 | 119.4° | 126.4° |
| C05 | C03 | H06 | 105.6° | 110.3° |
| N02 | C05 | O02 | 111.3° | 107.1° |
| C05 | N02 | C06 | 106.2° | 105.6° |
| C05 | O02 | N03 | 104.5° | 110.1° |
| N02 | C06 | N03 | 114.7° | 107.2° |
| N02 | C06 | C07 | 124.5° | 126.4° |
| N03 | C06 | C07 | 120.6° | 126.4° |
| C06 | N03 | O02 | 103.4° | 110.0° |
| C06 | C07 | C08 | 120.9° | 120.1° |
| C06 | C07 | C12 | 119.4° | 120.1° |
| C08 | C07 | C12 | 119.6° | 119.8° |
| C07 | C08 | C09 | 119.7° | 119.9° |
| C07 | C08 | H09 | 120.2° | 120.0° |
| C07 | C12 | C11 | 120.2° | 119.9° |
| C07 | C12 | H12 | 119.9° | 120.1° |
| C08 | C09 | C10 | 119.6° | 120.1° |
| C09 | C08 | H09 | 120.1° | 120.1° |
| C08 | C09 | H10 | 120.2° | 120.0° |
| C09 | C10 | F01 | 119.7° | 119.9° |
| C09 | C10 | C11 | 121.7° | 120.2° |
| C10 | C09 | H10 | 120.2° | 119.9° |
| F01 | C10 | C11 | 118.7° | 119.9° |
| C10 | C11 | C12 | 119.1° | 120.1° |
| C10 | C11 | H11 | 120.5° | 119.9° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| H04 | C02 | H03 | 109.5° | 110.4° |
| H07 | C04 | H08 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | C04 | 120.6° | 118.9° |
| O01 | C01 | C02 | H02 | 122.5° | 122.3° |
| O01 | C01 | C04 | H02 | 124.9° | 122.2° |
| O01 | C01 | C02 | N01 | 88.1° | 142.7° |
| O01 | C01 | C04 | C03 | 78.2° | 118.9° |
| O01 | C01 | C02 | H04 | 152.5° | 98.5° |
| O01 | C01 | C02 | H03 | 31.4° | 23.9° |
| O01 | C01 | C04 | H07 | 40.3° | 0.1° |
| O01 | C01 | C04 | H08 | 163.2° | 122.2° |
| C02 | C01 | C04 | H02 | 117.0° | 118.9° |
| C01 | C02 | N01 | H04 | 119.5° | 118.8° |
| C01 | C02 | N01 | H03 | 119.4° | 118.8° |
| C01 | C02 | N01 | C03 | 11.2° | 39.4° |
| C02 | C01 | C04 | C03 | 39.9° | 0.0° |
| C01 | C02 | H04 | H03 | 121.6° | 122.4° |
| C02 | C01 | C04 | H07 | 158.5° | 119.0° |
| C02 | C01 | C04 | H08 | 78.7° | 118.9° |
| C01 | C02 | N01 | H1 | 130.9° | 80.1° |
| C02 | C01 | O01 | H01 | 180.0° | 61.5° |
| C04 | C01 | C02 | N01 | 32.5° | 23.8° |
| C01 | C04 | C03 | N01 | 34.0° | 23.8° |
| C01 | C04 | C03 | H07 | 118.6° | 119.0° |
| C01 | C04 | C03 | H08 | 118.6° | 118.9° |
| C01 | C04 | C03 | C05 | 163.3° | 142.7° |
| C04 | C01 | C02 | H04 | 86.9° | 142.7° |
| C04 | C01 | C02 | H03 | 151.9° | 94.9° |
| C01 | C04 | C03 | H06 | 78.0° | 95.1° |
| C01 | C04 | H07 | H08 | 124.1° | 122.1° |
| C04 | C01 | O01 | H01 | 65.9° | 177.1° |
| C02 | N01 | C03 | H1 | 119.8° | 119.5° |
| C02 | N01 | C03 | C04 | 14.6° | 39.4° |
| C02 | N01 | C03 | C05 | 148.2° | 158.3° |
| N01 | C02 | C01 | H02 | 149.4° | 95.0° |
| N01 | C02 | H04 | H03 | 121.6° | 122.4° |
| C02 | N01 | C03 | H06 | 97.0° | 79.4° |
| N01 | C03 | C04 | C05 | 129.3° | 118.9° |
| N01 | C03 | C04 | H06 | 112.0° | 118.9° |
| N01 | C03 | C05 | H06 | 115.0° | 122.5° |
| N01 | C03 | C05 | N02 | 154.8° | 139.8° |
| N01 | C03 | C05 | O02 | 27.0° | 40.5° |
| C03 | N01 | C02 | H04 | 108.3° | 158.3° |
| C03 | N01 | C02 | H03 | 130.6° | 79.3° |
| N01 | C03 | C04 | H07 | 152.5° | 142.8° |
| N01 | C03 | C04 | H08 | 84.6° | 95.1° |
| C04 | C03 | C05 | H06 | 118.6° | 122.2° |
| C04 | C03 | C05 | N02 | 28.5° | 105.0° |
| C04 | C03 | C05 | O02 | 153.3° | 74.8° |
| C03 | C04 | C01 | H02 | 156.9° | 118.8° |
| C03 | C04 | H07 | H08 | 124.1° | 122.2° |
| C04 | C03 | N01 | H1 | 105.1° | 80.1° |
| C03 | C05 | N02 | O02 | 178.3° | 179.8° |
| C03 | C05 | N02 | C06 | 176.7° | 180.0° |
| C03 | C05 | O02 | N03 | 178.1° | 180.0° |
| C05 | C03 | C04 | H07 | 78.2° | 98.4° |
| C05 | C03 | C04 | H08 | 44.7° | 23.8° |
| C05 | C03 | N01 | H1 | 28.4° | 38.7° |
| C05 | N02 | C06 | N03 | 2.5° | 0.2° |
| C05 | N02 | C06 | C07 | 177.2° | 179.9° |
| N02 | C05 | O02 | N03 | 0.4° | 0.2° |
| N02 | C05 | C03 | H06 | 90.2° | 17.3° |
| O02 | C05 | N02 | C06 | 1.6° | 0.2° |
| C05 | O02 | N03 | C06 | 1.0° | 0.1° |
| O02 | C05 | C03 | H06 | 88.0° | 163.0° |
| N02 | C06 | N03 | C07 | 174.9° | 179.9° |
| N02 | C06 | N03 | O02 | 2.2° | 0.1° |
| N02 | C06 | C07 | C08 | 32.8° | 179.9° |
| N02 | C06 | C07 | C12 | 145.6° | 0.4° |
| N03 | C06 | C07 | C08 | 152.8° | 0.1° |
| N03 | C06 | C07 | C12 | 28.8° | 179.7° |
| C07 | C06 | N03 | O02 | 177.1° | 179.9° |
| C06 | C07 | C08 | C12 | 178.4° | 179.7° |
| C06 | C07 | C08 | C09 | 178.7° | 180.0° |
| C06 | C07 | C12 | C11 | 178.1° | 179.7° |
| C06 | C07 | C08 | H09 | 1.3° | 0.1° |
| C06 | C07 | C12 | H12 | 2.0° | 0.0° |
| C07 | C08 | C09 | H09 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 1.3° | 0.0° |
| C08 | C07 | C12 | C11 | 0.3° | 0.6° |
| C07 | C08 | C09 | H10 | 178.7° | 180.0° |
| C08 | C07 | C12 | H12 | 179.7° | 179.7° |
| C12 | C07 | C08 | C09 | 0.3° | 0.3° |
| C07 | C12 | C11 | C10 | 0.0° | 0.6° |
| C07 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C07 | C08 | H09 | 179.7° | 179.7° |
| C07 | C12 | C11 | H11 | 180.0° | 179.7° |
| C08 | C09 | C10 | H10 | 180.0° | 179.9° |
| C08 | C09 | C10 | F01 | 178.9° | 180.0° |
| C08 | C09 | C10 | C11 | 1.6° | 0.0° |
| C09 | C10 | F01 | C11 | 179.5° | 180.0° |
| C09 | C10 | C11 | C12 | 0.9° | 0.3° |
| C10 | C09 | C08 | H09 | 178.8° | 179.9° |
| C09 | C10 | C11 | H11 | 179.1° | 180.0° |
| F01 | C10 | C11 | C12 | 179.5° | 179.7° |
| F01 | C10 | C09 | H10 | 1.1° | 0.1° |
| F01 | C10 | C11 | H11 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C09 | H10 | 178.4° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| H02 | C01 | C02 | H04 | 30.0° | 23.8° |
| H02 | C01 | C02 | H03 | 91.1° | 146.2° |
| H02 | C01 | C04 | H07 | 84.6° | 122.2° |
| H02 | C01 | C04 | H08 | 38.3° | 0.0° |
| H02 | C01 | O01 | H01 | 58.3° | 60.8° |
| H04 | C02 | N01 | H1 | 11.4° | 38.7° |
| H03 | C02 | N01 | H1 | 109.7° | 161.2° |
| H06 | C03 | C04 | H07 | 40.6° | 23.8° |
| H06 | C03 | C04 | H08 | 163.4° | 146.0° |
| H06 | C03 | N01 | H1 | 143.3° | 161.1° |
| H09 | C08 | C09 | H10 | 1.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
