A1JE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.43Å | 1.42Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| O01 | C02 | sing | 1.36Å | 1.39Å | |
| C02 | C03 | doub | 1.39Å | 1.35Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.35Å | Aromatic |
| C03 | H04 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.39Å | 1.36Å | Aromatic |
| C04 | H05 | sing | 1.08Å | 1.08Å | |
| C05 | C06 | sing | 1.39Å | 1.36Å | Aromatic |
| C05 | C08 | sing | 1.48Å | 1.45Å | |
| C06 | C07 | doub | 1.38Å | 1.35Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | N01 | doub | 1.31Å | 1.37Å | Aromatic |
| C08 | N02 | sing | 1.35Å | 1.36Å | Aromatic |
| N01 | O02 | sing | 1.21Å | 1.55Å | Aromatic |
| O02 | C09 | sing | 1.34Å | 1.41Å | Aromatic |
| C09 | N02 | doub | 1.31Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | N03 | sing | 1.49Å | 1.48Å | |
| C10 | H08 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | H09 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | O03 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O03 | H12 | sing | 0.97Å | 0.95Å | |
| C13 | N03 | sing | 1.49Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N03 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | H01 | 109.5° | 109.5° |
| O01 | C01 | H02 | 109.4° | 109.5° |
| O01 | C01 | H03 | 109.4° | 109.5° |
| C01 | O01 | C02 | 118.3° | 117.0° |
| H01 | C01 | H02 | 109.5° | 109.4° |
| H01 | C01 | H03 | 109.5° | 109.4° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| O01 | C02 | C03 | 116.6° | 120.0° |
| O01 | C02 | C07 | 125.4° | 119.9° |
| C03 | C02 | C07 | 118.1° | 120.1° |
| C02 | C03 | C04 | 121.3° | 120.1° |
| C02 | C03 | H04 | 119.4° | 120.0° |
| C02 | C07 | C06 | 120.8° | 120.0° |
| C02 | C07 | H07 | 119.6° | 120.0° |
| C04 | C03 | H04 | 119.3° | 120.0° |
| C03 | C04 | C05 | 120.9° | 120.0° |
| C03 | C04 | H05 | 119.5° | 120.0° |
| C05 | C04 | H05 | 119.6° | 120.0° |
| C04 | C05 | C06 | 117.8° | 119.8° |
| C04 | C05 | C08 | 120.9° | 120.1° |
| C06 | C05 | C08 | 121.2° | 120.0° |
| C05 | C06 | C07 | 121.1° | 120.0° |
| C05 | C06 | H06 | 119.5° | 120.0° |
| C05 | C08 | N01 | 123.3° | 126.3° |
| C05 | C08 | N02 | 123.1° | 126.5° |
| C07 | C06 | H06 | 119.4° | 120.0° |
| C06 | C07 | H07 | 119.6° | 120.0° |
| N01 | C08 | N02 | 113.2° | 107.2° |
| C08 | N01 | O02 | 104.7° | 110.0° |
| C08 | N02 | C09 | 107.0° | 105.6° |
| N01 | O02 | C09 | 102.0° | 110.1° |
| O02 | C09 | N02 | 113.1° | 107.1° |
| O02 | C09 | C10 | 122.0° | 126.4° |
| N02 | C09 | C10 | 124.3° | 126.4° |
| C09 | C10 | C11 | 112.6° | 110.4° |
| C09 | C10 | N03 | 114.2° | 110.4° |
| C09 | C10 | H08 | 108.3° | 110.4° |
| C11 | C10 | N03 | 104.9° | 104.5° |
| C11 | C10 | H08 | 107.9° | 110.4° |
| C10 | C11 | C12 | 105.0° | 105.1° |
| C10 | C11 | H09 | 110.6° | 110.3° |
| C10 | C11 | H10 | 110.6° | 110.3° |
| N03 | C10 | H08 | 108.7° | 110.5° |
| C10 | N03 | C13 | 105.8° | 104.2° |
| C10 | N03 | H15 | 110.4° | 111.0° |
| C12 | C11 | H09 | 110.6° | 110.3° |
| C12 | C11 | H10 | 110.6° | 110.4° |
| C11 | C12 | O03 | 109.1° | 110.3° |
| C11 | C12 | C13 | 104.4° | 105.1° |
| C11 | C12 | H11 | 110.6° | 110.3° |
| H09 | C11 | H10 | 109.5° | 110.4° |
| O03 | C12 | C13 | 109.5° | 110.3° |
| O03 | C12 | H11 | 112.2° | 110.3° |
| C12 | O03 | H12 | 109.5° | 114.0° |
| C13 | C12 | H11 | 110.7° | 110.4° |
| C12 | C13 | N03 | 101.7° | 104.6° |
| C12 | C13 | H13 | 111.4° | 110.4° |
| C12 | C13 | H14 | 111.4° | 110.5° |
| N03 | C13 | H13 | 111.4° | 110.4° |
| N03 | C13 | H14 | 111.4° | 110.4° |
| C13 | N03 | H15 | 110.4° | 111.0° |
| H13 | C13 | H14 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | H01 | H02 | 120.0° | 120.0° |
| O01 | C01 | H01 | H03 | 120.0° | 120.1° |
| O01 | C01 | H02 | H03 | 119.9° | 120.1° |
| C01 | O01 | C02 | C03 | 178.7° | 180.0° |
| C01 | O01 | C02 | C07 | 1.7° | 0.2° |
| H01 | C01 | H02 | H03 | 120.0° | 119.9° |
| H01 | C01 | O01 | C02 | 180.0° | 180.0° |
| H02 | C01 | O01 | C02 | 60.0° | 60.1° |
| H03 | C01 | O01 | C02 | 60.0° | 60.0° |
| O01 | C02 | C03 | C07 | 179.7° | 179.8° |
| O01 | C02 | C03 | C04 | 179.2° | 180.0° |
| O01 | C02 | C03 | H04 | 0.8° | 0.0° |
| O01 | C02 | C07 | C06 | 179.4° | 179.8° |
| O01 | C02 | C07 | H07 | 0.6° | 0.1° |
| C02 | C03 | C04 | H04 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | H05 | 179.7° | 180.0° |
| C03 | C02 | C07 | C06 | 0.3° | 0.4° |
| C03 | C02 | C07 | H07 | 179.7° | 179.7° |
| C07 | C02 | C03 | C04 | 0.4° | 0.2° |
| C07 | C02 | C03 | H04 | 179.5° | 179.8° |
| C02 | C07 | C06 | C05 | 0.0° | 0.4° |
| C02 | C07 | C06 | H07 | 180.0° | 179.8° |
| C02 | C07 | C06 | H06 | 179.9° | 179.7° |
| C03 | C04 | C05 | H05 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | C08 | 180.0° | 180.0° |
| H04 | C03 | C04 | C05 | 179.7° | 180.0° |
| H04 | C03 | C04 | H05 | 0.3° | 0.0° |
| C04 | C05 | C06 | C08 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.2° |
| C04 | C05 | C06 | H06 | 179.8° | 179.9° |
| C04 | C05 | C08 | N01 | 13.7° | 0.0° |
| C04 | C05 | C08 | N02 | 158.6° | 179.8° |
| H05 | C04 | C05 | C06 | 179.9° | 180.0° |
| H05 | C04 | C05 | C08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.8° |
| C05 | C06 | C07 | H07 | 180.0° | 179.7° |
| C06 | C05 | C08 | N01 | 166.4° | 180.0° |
| C06 | C05 | C08 | N02 | 21.3° | 0.3° |
| C08 | C05 | C06 | C07 | 179.9° | 179.8° |
| C08 | C05 | C06 | H06 | 0.2° | 0.0° |
| C05 | C08 | N01 | N02 | 173.0° | 179.8° |
| C05 | C08 | N01 | O02 | 172.4° | 180.0° |
| C05 | C08 | N02 | C09 | 172.9° | 179.8° |
| H06 | C06 | C07 | H07 | 0.1° | 0.1° |
| C08 | N01 | O02 | C09 | 0.8° | 0.0° |
| N01 | C08 | N02 | C09 | 0.1° | 0.4° |
| N02 | C08 | N01 | O02 | 0.6° | 0.3° |
| C08 | N02 | C09 | O02 | 0.5° | 0.4° |
| C08 | N02 | C09 | C10 | 171.5° | 179.9° |
| N01 | O02 | C09 | N02 | 0.8° | 0.3° |
| N01 | O02 | C09 | C10 | 172.0° | 180.0° |
| O02 | C09 | N02 | C10 | 171.0° | 179.7° |
| O02 | C09 | C10 | C11 | 134.4° | 75.0° |
| O02 | C09 | C10 | N03 | 106.1° | 40.1° |
| O02 | C09 | C10 | H08 | 15.1° | 162.6° |
| N02 | C09 | C10 | C11 | 55.4° | 104.7° |
| N02 | C09 | C10 | N03 | 64.1° | 140.2° |
| N02 | C09 | C10 | H08 | 174.7° | 17.7° |
| C09 | C10 | C11 | N03 | 124.7° | 118.7° |
| C09 | C10 | C11 | H08 | 119.5° | 122.4° |
| C09 | C10 | N03 | H08 | 121.0° | 122.5° |
| C09 | C10 | C11 | C12 | 117.3° | 142.6° |
| C09 | C10 | C11 | H09 | 1.9° | 23.7° |
| C09 | C10 | C11 | H10 | 123.4° | 98.5° |
| C09 | C10 | N03 | C13 | 92.0° | 158.3° |
| C09 | C10 | N03 | H15 | 148.6° | 82.2° |
| C11 | C10 | N03 | H08 | 115.2° | 118.8° |
| C10 | C11 | C12 | H09 | 119.3° | 118.9° |
| C10 | C11 | C12 | H10 | 119.3° | 118.9° |
| C10 | C11 | H09 | H10 | 122.1° | 122.1° |
| C10 | C11 | C12 | O03 | 98.6° | 118.9° |
| C10 | C11 | C12 | C13 | 18.4° | 0.0° |
| C10 | C11 | C12 | H11 | 137.6° | 119.0° |
| C11 | C10 | N03 | C13 | 31.8° | 39.5° |
| C11 | C10 | N03 | H15 | 87.6° | 159.0° |
| N03 | C10 | C11 | C12 | 7.4° | 23.9° |
| N03 | C10 | C11 | H09 | 126.7° | 95.0° |
| N03 | C10 | C11 | H10 | 111.9° | 142.8° |
| C10 | N03 | C13 | C12 | 43.2° | 39.6° |
| C10 | N03 | C13 | H15 | 119.4° | 119.5° |
| C10 | N03 | C13 | H13 | 75.5° | 158.3° |
| C10 | N03 | C13 | H14 | 161.9° | 79.3° |
| H08 | C10 | C11 | C12 | 123.1° | 95.0° |
| H08 | C10 | C11 | H09 | 117.6° | 146.1° |
| H08 | C10 | C11 | H10 | 3.9° | 23.9° |
| H08 | C10 | N03 | C13 | 147.0° | 79.3° |
| H08 | C10 | N03 | H15 | 27.6° | 40.2° |
| C12 | C11 | H09 | H10 | 122.1° | 122.2° |
| C11 | C12 | O03 | C13 | 113.7° | 115.6° |
| C11 | C12 | O03 | H11 | 122.9° | 122.1° |
| C11 | C12 | C13 | H11 | 119.1° | 119.0° |
| C11 | C12 | O03 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N03 | 37.4° | 23.9° |
| C11 | C12 | C13 | H13 | 81.3° | 142.6° |
| C11 | C12 | C13 | H14 | 156.2° | 94.9° |
| H09 | C11 | C12 | O03 | 142.1° | 122.2° |
| H09 | C11 | C12 | C13 | 100.9° | 118.9° |
| H09 | C11 | C12 | H11 | 18.3° | 0.1° |
| H10 | C11 | C12 | O03 | 20.7° | 0.0° |
| H10 | C11 | C12 | C13 | 137.7° | 118.8° |
| H10 | C11 | C12 | H11 | 103.2° | 122.1° |
| O03 | C12 | C13 | H11 | 124.2° | 122.2° |
| O03 | C12 | C13 | N03 | 79.3° | 142.8° |
| O03 | C12 | C13 | H13 | 162.0° | 98.5° |
| O03 | C12 | C13 | H14 | 39.5° | 24.0° |
| C13 | C12 | O03 | H12 | 66.3° | 64.4° |
| C12 | C13 | N03 | H13 | 118.7° | 118.8° |
| C12 | C13 | N03 | H14 | 118.7° | 118.8° |
| C12 | C13 | H13 | H14 | 123.6° | 122.5° |
| C12 | C13 | N03 | H15 | 76.3° | 159.1° |
| H11 | C12 | O03 | H12 | 57.1° | 57.9° |
| H11 | C12 | C13 | N03 | 156.5° | 95.1° |
| H11 | C12 | C13 | H13 | 37.8° | 23.6° |
| H11 | C12 | C13 | H14 | 84.7° | 146.1° |
| N03 | C13 | H13 | H14 | 123.6° | 122.4° |
| H13 | C13 | N03 | H15 | 165.0° | 82.2° |
| H14 | C13 | N03 | H15 | 42.5° | 40.2° |
