A1JE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | sing | 1.43Å | 1.46Å | |
| C01 | C02 | sing | 1.54Å | 1.52Å | |
| C01 | C04 | sing | 1.54Å | 1.52Å | |
| C02 | N01 | sing | 1.49Å | 1.49Å | |
| N01 | C03 | sing | 1.49Å | 1.50Å | |
| C03 | C04 | sing | 1.54Å | 1.54Å | |
| C03 | C05 | sing | 1.51Å | 1.49Å | |
| C05 | N02 | doub | 1.31Å | 1.35Å | Aromatic |
| C05 | O02 | sing | 1.34Å | 1.39Å | Aromatic |
| N02 | C06 | sing | 1.35Å | 1.36Å | Aromatic |
| C06 | N03 | doub | 1.31Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.49Å | 1.42Å | |
| N03 | O02 | sing | 1.21Å | 1.48Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.36Å | Aromatic |
| C07 | N05 | sing | 1.33Å | 1.41Å | Aromatic |
| C08 | N04 | sing | 1.32Å | 1.34Å | Aromatic |
| N04 | C09 | doub | 1.32Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N05 | doub | 1.32Å | 1.36Å | 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 | |
| C10 | H11 | 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 | 110.6° | 110.3° |
| O01 | C01 | C04 | 108.6° | 110.3° |
| O01 | C01 | H02 | 112.4° | 110.3° |
| C01 | O01 | H01 | 109.5° | 114.0° |
| C02 | C01 | C04 | 102.0° | 105.1° |
| C01 | C02 | N01 | 104.6° | 104.6° |
| C02 | C01 | H02 | 111.4° | 110.3° |
| C01 | C02 | H04 | 110.7° | 110.4° |
| C01 | C02 | H03 | 110.7° | 110.4° |
| C01 | C04 | C03 | 100.9° | 105.0° |
| C04 | C01 | H02 | 111.4° | 110.3° |
| C01 | C04 | H07 | 111.6° | 110.4° |
| C01 | C04 | H08 | 111.5° | 110.3° |
| C02 | N01 | C03 | 107.6° | 104.2° |
| N01 | C02 | H04 | 110.7° | 110.4° |
| N01 | C02 | H03 | 110.7° | 110.5° |
| C02 | N01 | H1 | 109.9° | 111.0° |
| N01 | C03 | C04 | 104.5° | 104.6° |
| N01 | C03 | C05 | 111.6° | 110.4° |
| N01 | C03 | H06 | 109.7° | 110.5° |
| C03 | N01 | H1 | 109.9° | 111.0° |
| C04 | C03 | C05 | 112.0° | 110.4° |
| C04 | C03 | H06 | 109.1° | 110.4° |
| C03 | C04 | H07 | 111.6° | 110.3° |
| C03 | C04 | H08 | 111.6° | 110.3° |
| C03 | C05 | N02 | 133.5° | 126.5° |
| C03 | C05 | O02 | 117.7° | 126.4° |
| C05 | C03 | H06 | 109.8° | 110.4° |
| N02 | C05 | O02 | 108.7° | 107.1° |
| C05 | N02 | C06 | 108.5° | 105.6° |
| C05 | O02 | N03 | 106.9° | 110.0° |
| N02 | C06 | N03 | 112.1° | 107.2° |
| N02 | C06 | C07 | 129.6° | 126.4° |
| N03 | C06 | C07 | 118.3° | 126.4° |
| C06 | N03 | O02 | 103.7° | 110.1° |
| C06 | C07 | C08 | 128.8° | 120.1° |
| C06 | C07 | N05 | 112.2° | 120.1° |
| C08 | C07 | N05 | 118.9° | 119.8° |
| C07 | C08 | N04 | 126.3° | 119.9° |
| C07 | C08 | H09 | 116.8° | 120.1° |
| C07 | N05 | C10 | 114.6° | 119.9° |
| C08 | N04 | C09 | 116.4° | 120.1° |
| N04 | C08 | H09 | 116.8° | 120.1° |
| N04 | C09 | C10 | 117.5° | 120.2° |
| N04 | C09 | H10 | 121.3° | 119.9° |
| C09 | C10 | N05 | 126.2° | 120.1° |
| C10 | C09 | H10 | 121.3° | 119.9° |
| C09 | C10 | H11 | 116.9° | 119.9° |
| N05 | C10 | H11 | 116.8° | 120.0° |
| H04 | C02 | H03 | 109.4° | 110.5° |
| H07 | C04 | H08 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | C04 | 115.3° | 118.9° |
| O01 | C01 | C02 | H02 | 125.7° | 122.2° |
| O01 | C01 | C04 | H02 | 124.3° | 122.2° |
| O01 | C01 | C02 | N01 | 78.1° | 142.8° |
| O01 | C01 | C04 | C03 | 72.0° | 118.9° |
| O01 | C01 | C02 | H04 | 162.6° | 98.5° |
| O01 | C01 | C02 | H03 | 41.1° | 24.0° |
| O01 | C01 | C04 | H07 | 46.6° | 0.0° |
| O01 | C01 | C04 | H08 | 169.4° | 122.2° |
| C02 | C01 | C04 | H02 | 118.9° | 118.9° |
| C01 | C02 | N01 | H04 | 119.2° | 118.7° |
| C01 | C02 | N01 | H03 | 119.3° | 118.8° |
| C01 | C02 | N01 | C03 | 14.5° | 39.5° |
| C02 | C01 | C04 | C03 | 44.8° | 0.0° |
| C01 | C02 | H04 | H03 | 122.3° | 122.4° |
| C02 | C01 | C04 | H07 | 163.4° | 118.9° |
| C02 | C01 | C04 | H08 | 73.8° | 118.9° |
| C01 | C02 | N01 | H1 | 134.2° | 80.1° |
| C02 | C01 | O01 | H01 | 180.0° | 61.4° |
| C04 | C01 | C02 | N01 | 37.2° | 23.9° |
| C01 | C04 | C03 | N01 | 36.2° | 23.8° |
| C01 | C04 | C03 | H07 | 118.6° | 118.9° |
| C01 | C04 | C03 | H08 | 118.6° | 118.9° |
| C01 | C04 | C03 | C05 | 157.2° | 142.6° |
| C04 | C01 | C02 | H04 | 82.1° | 142.6° |
| C04 | C01 | C02 | H03 | 156.4° | 94.9° |
| C01 | C04 | C03 | H06 | 81.0° | 95.0° |
| C01 | C04 | H07 | H08 | 123.9° | 122.2° |
| C04 | C01 | O01 | H01 | 68.9° | 177.1° |
| C02 | N01 | C03 | H1 | 119.7° | 119.6° |
| C02 | N01 | C03 | C04 | 13.6° | 39.5° |
| C02 | N01 | C03 | C05 | 134.9° | 158.3° |
| N01 | C02 | C01 | H02 | 156.1° | 95.0° |
| N01 | C02 | H04 | H03 | 122.2° | 122.5° |
| C02 | N01 | C03 | H06 | 103.2° | 79.3° |
| N01 | C03 | C04 | C05 | 121.0° | 118.8° |
| N01 | C03 | C04 | H06 | 117.2° | 118.9° |
| N01 | C03 | C05 | H06 | 121.8° | 122.5° |
| N01 | C03 | C05 | N02 | 108.6° | 139.8° |
| N01 | C03 | C05 | O02 | 75.2° | 40.5° |
| C03 | N01 | C02 | H04 | 104.8° | 158.2° |
| C03 | N01 | C02 | H03 | 133.7° | 79.3° |
| N01 | C03 | C04 | H07 | 154.8° | 142.8° |
| N01 | C03 | C04 | H08 | 82.4° | 95.0° |
| C04 | C03 | C05 | H06 | 121.4° | 122.3° |
| C04 | C03 | C05 | N02 | 8.2° | 105.0° |
| C04 | C03 | C05 | O02 | 167.9° | 74.7° |
| C03 | C04 | C01 | H02 | 163.7° | 118.9° |
| C03 | C04 | H07 | H08 | 124.0° | 122.1° |
| C04 | C03 | N01 | H1 | 106.1° | 80.1° |
| C03 | C05 | N02 | O02 | 176.4° | 179.7° |
| C03 | C05 | N02 | C06 | 176.5° | 180.0° |
| C03 | C05 | O02 | N03 | 176.7° | 180.0° |
| C05 | C03 | C04 | H07 | 84.2° | 98.4° |
| C05 | C03 | C04 | H08 | 38.6° | 23.8° |
| C05 | C03 | N01 | H1 | 15.2° | 38.7° |
| C05 | N02 | C06 | N03 | 0.6° | 0.2° |
| C05 | N02 | C06 | C07 | 178.8° | 179.8° |
| N02 | C05 | O02 | N03 | 0.4° | 0.3° |
| N02 | C05 | C03 | H06 | 129.6° | 17.4° |
| O02 | C05 | N02 | C06 | 0.1° | 0.3° |
| C05 | O02 | N03 | C06 | 0.7° | 0.1° |
| O02 | C05 | C03 | H06 | 46.5° | 163.0° |
| N02 | C06 | N03 | C07 | 179.5° | 180.0° |
| N02 | C06 | N03 | O02 | 0.8° | 0.0° |
| N02 | C06 | C07 | C08 | 170.4° | 180.0° |
| N02 | C06 | C07 | N05 | 7.2° | 0.3° |
| N03 | C06 | C07 | C08 | 9.0° | 0.0° |
| N03 | C06 | C07 | N05 | 173.5° | 179.7° |
| C07 | C06 | N03 | O02 | 178.7° | 179.9° |
| C06 | C07 | C08 | N05 | 177.4° | 179.7° |
| C06 | C07 | C08 | N04 | 179.5° | 180.0° |
| C06 | C07 | N05 | C10 | 179.3° | 180.0° |
| C06 | C07 | C08 | H09 | 0.5° | 0.0° |
| C07 | C08 | N04 | H09 | 180.0° | 179.9° |
| C07 | C08 | N04 | C09 | 2.1° | 0.1° |
| C08 | C07 | N05 | C10 | 1.5° | 0.3° |
| N05 | C07 | C08 | N04 | 2.1° | 0.3° |
| C07 | N05 | C10 | C09 | 1.2° | 0.1° |
| N05 | C07 | C08 | H09 | 177.9° | 179.7° |
| C07 | N05 | C10 | H11 | 178.8° | 179.9° |
| C08 | N04 | C09 | C10 | 1.6° | 0.2° |
| C08 | N04 | C09 | H10 | 178.4° | 179.9° |
| N04 | C09 | C10 | H10 | 180.0° | 179.8° |
| N04 | C09 | C10 | N05 | 1.3° | 0.2° |
| C09 | N04 | C08 | H09 | 177.8° | 180.0° |
| N04 | C09 | C10 | H11 | 178.7° | 179.8° |
| C09 | C10 | N05 | H11 | 180.0° | 180.0° |
| N05 | C10 | C09 | H10 | 178.7° | 179.9° |
| H02 | C01 | C02 | H04 | 36.9° | 23.7° |
| H02 | C01 | C02 | H03 | 84.6° | 146.1° |
| H02 | C01 | C04 | H07 | 77.7° | 122.2° |
| H02 | C01 | C04 | H08 | 45.1° | 0.0° |
| H02 | C01 | O01 | H01 | 54.8° | 60.7° |
| H04 | C02 | N01 | H1 | 14.9° | 38.6° |
| H03 | C02 | N01 | H1 | 106.6° | 161.1° |
| H06 | C03 | C04 | H07 | 37.6° | 23.9° |
| H06 | C03 | C04 | H08 | 160.4° | 146.1° |
| H06 | C03 | N01 | H1 | 137.1° | 161.1° |
| H10 | C09 | C10 | H11 | 1.3° | 0.0° |
