A1JEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.45Å | 1.42Å | |
| O01 | C02 | sing | 1.35Å | 1.36Å | |
| C02 | O02 | doub | 1.22Å | 1.23Å | |
| C02 | C03 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.34Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.36Å | Aromatic |
| C05 | N02 | sing | 1.36Å | 1.39Å | Aromatic |
| C06 | N01 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C12 | sing | 1.39Å | 1.34Å | Aromatic |
| N01 | C07 | sing | 1.36Å | 1.44Å | Aromatic |
| C07 | N02 | doub | 1.30Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.49Å | |
| C08 | C09 | sing | 1.55Å | 1.53Å | |
| C08 | C11 | sing | 1.55Å | 1.53Å | |
| C09 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C11 | sing | 1.48Å | 1.46Å | |
| C12 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H09 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C08 | H06 | sing | 1.09Å | 1.10Å | |
| C09 | H08 | sing | 1.09Å | 1.10Å | |
| C09 | H07 | sing | 1.09Å | 1.10Å | |
| N01 | H05 | sing | 0.97Å | 1.00Å | |
| N03 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O01 | C02 | 117.2° | 117.0° |
| O01 | C01 | H02 | 109.5° | 109.5° |
| O01 | C01 | H01 | 109.5° | 109.5° |
| O01 | C01 | H03 | 109.5° | 109.5° |
| O01 | C02 | O02 | 123.8° | 120.0° |
| O01 | C02 | C03 | 110.0° | 120.0° |
| O02 | C02 | C03 | 126.0° | 120.0° |
| C02 | C03 | C04 | 121.8° | 119.9° |
| C02 | C03 | C13 | 117.2° | 119.9° |
| C04 | C03 | C13 | 120.9° | 120.2° |
| C03 | C04 | C05 | 117.5° | 119.5° |
| C03 | C04 | H04 | 121.3° | 120.2° |
| C03 | C13 | C12 | 120.5° | 120.5° |
| C03 | C13 | H15 | 119.7° | 119.8° |
| C04 | C05 | C06 | 120.7° | 119.5° |
| C04 | C05 | N02 | 128.9° | 133.5° |
| C05 | C04 | H04 | 121.2° | 120.3° |
| C06 | C05 | N02 | 110.4° | 107.0° |
| C05 | C06 | N01 | 109.2° | 105.9° |
| C05 | C06 | C12 | 123.1° | 120.2° |
| C05 | N02 | C07 | 106.5° | 109.6° |
| N01 | C06 | C12 | 127.7° | 133.9° |
| C06 | N01 | C07 | 104.2° | 107.4° |
| C06 | N01 | H05 | 127.9° | 126.3° |
| C06 | C12 | C13 | 117.2° | 120.1° |
| C06 | C12 | H14 | 121.4° | 119.9° |
| N01 | C07 | N02 | 109.6° | 110.1° |
| N01 | C07 | C08 | 125.4° | 124.9° |
| C07 | N01 | H05 | 127.9° | 126.3° |
| N02 | C07 | C08 | 124.9° | 125.0° |
| C07 | C08 | C09 | 111.3° | 111.0° |
| C07 | C08 | C11 | 112.4° | 111.0° |
| C07 | C08 | H06 | 109.8° | 110.9° |
| C09 | C08 | C11 | 104.7° | 101.7° |
| C08 | C09 | C10 | 100.2° | 103.0° |
| C09 | C08 | H06 | 109.3° | 111.0° |
| C08 | C09 | H08 | 111.7° | 110.7° |
| C08 | C09 | H07 | 111.7° | 110.7° |
| C08 | C11 | N03 | 104.6° | 104.8° |
| C08 | C11 | H12 | 110.7° | 110.4° |
| C08 | C11 | H13 | 110.7° | 110.4° |
| C11 | C08 | H06 | 109.2° | 111.0° |
| C09 | C10 | N03 | 100.7° | 107.3° |
| C09 | C10 | H10 | 111.6° | 109.9° |
| C09 | C10 | H09 | 111.6° | 110.0° |
| C10 | C09 | H08 | 111.8° | 110.7° |
| C10 | C09 | H07 | 111.8° | 110.7° |
| C10 | N03 | C11 | 104.2° | 108.5° |
| N03 | C10 | H10 | 111.6° | 109.9° |
| N03 | C10 | H09 | 111.6° | 109.9° |
| C10 | N03 | H2 | 110.8° | 111.1° |
| N03 | C11 | H12 | 110.7° | 110.3° |
| N03 | C11 | H13 | 110.7° | 110.5° |
| C11 | N03 | H2 | 110.8° | 111.0° |
| C12 | C13 | H15 | 119.7° | 119.8° |
| C13 | C12 | H14 | 121.4° | 119.9° |
| H10 | C10 | H09 | 109.5° | 109.8° |
| H12 | C11 | H13 | 109.5° | 110.3° |
| H02 | C01 | H01 | 109.4° | 109.5° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| H01 | C01 | H03 | 109.5° | 109.5° |
| H08 | C09 | H07 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O01 | C02 | O02 | 0.1° | 0.0° |
| C01 | O01 | C02 | C03 | 174.9° | 180.0° |
| O01 | C01 | H02 | H01 | 120.0° | 120.0° |
| O01 | C01 | H02 | H03 | 120.0° | 120.0° |
| O01 | C01 | H01 | H03 | 120.0° | 120.0° |
| O01 | C02 | O02 | C03 | 173.9° | 179.9° |
| O01 | C02 | C03 | C04 | 5.2° | 180.0° |
| O01 | C02 | C03 | C13 | 177.8° | 0.1° |
| C02 | O01 | C01 | H02 | 180.0° | 60.0° |
| C02 | O01 | C01 | H01 | 60.0° | 60.0° |
| C02 | O01 | C01 | H03 | 60.0° | 180.0° |
| O02 | C02 | C03 | C04 | 169.4° | 0.1° |
| O02 | C02 | C03 | C13 | 7.6° | 180.0° |
| C02 | C03 | C04 | C13 | 176.9° | 179.9° |
| C02 | C03 | C04 | C05 | 176.5° | 180.0° |
| C02 | C03 | C13 | C12 | 177.1° | 179.8° |
| C02 | C03 | C13 | H15 | 2.9° | 0.1° |
| C02 | C03 | C04 | H04 | 3.5° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.5° | 0.2° |
| C03 | C04 | C05 | N02 | 179.6° | 180.0° |
| C04 | C03 | C13 | C12 | 0.1° | 0.3° |
| C04 | C03 | C13 | H15 | 179.9° | 179.9° |
| C13 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C13 | C12 | C06 | 0.4° | 0.2° |
| C03 | C13 | C12 | H15 | 180.0° | 179.8° |
| C03 | C13 | C12 | H14 | 179.6° | 179.7° |
| C13 | C03 | C04 | H04 | 179.7° | 180.0° |
| C04 | C05 | C06 | N02 | 179.9° | 179.8° |
| C04 | C05 | C06 | N01 | 179.7° | 180.0° |
| C04 | C05 | C06 | C12 | 0.2° | 0.2° |
| C04 | C05 | N02 | C07 | 179.6° | 179.9° |
| C05 | C06 | N01 | C12 | 179.5° | 179.8° |
| C05 | C06 | N01 | C07 | 0.8° | 0.0° |
| C06 | C05 | N02 | C07 | 0.3° | 0.3° |
| C05 | C06 | C12 | C13 | 0.3° | 0.0° |
| C05 | C06 | C12 | H14 | 179.7° | 180.0° |
| C06 | C05 | C04 | H04 | 179.5° | 179.7° |
| C05 | C06 | N01 | H05 | 179.2° | 179.9° |
| N02 | C05 | C06 | N01 | 0.4° | 0.1° |
| N02 | C05 | C06 | C12 | 179.9° | 179.9° |
| C05 | N02 | C07 | N01 | 0.8° | 0.3° |
| C05 | N02 | C07 | C08 | 178.9° | 180.0° |
| N02 | C05 | C04 | H04 | 0.4° | 0.0° |
| C06 | N01 | C07 | H05 | 180.0° | 179.9° |
| C06 | N01 | C07 | N02 | 1.0° | 0.2° |
| C06 | N01 | C07 | C08 | 178.7° | 179.9° |
| N01 | C06 | C12 | C13 | 179.2° | 179.7° |
| N01 | C06 | C12 | H14 | 0.8° | 0.3° |
| C12 | C06 | N01 | C07 | 179.7° | 179.7° |
| C06 | C12 | C13 | H14 | 180.0° | 180.0° |
| C06 | C12 | C13 | H15 | 179.6° | 180.0° |
| C12 | C06 | N01 | H05 | 0.3° | 0.2° |
| N01 | C07 | N02 | C08 | 179.7° | 179.7° |
| N01 | C07 | C08 | C09 | 44.0° | 85.4° |
| N01 | C07 | C08 | C11 | 161.0° | 26.9° |
| N01 | C07 | C08 | H06 | 77.2° | 150.8° |
| N02 | C07 | C08 | C09 | 136.3° | 95.0° |
| N02 | C07 | C08 | C11 | 19.3° | 152.8° |
| N02 | C07 | C08 | H06 | 102.5° | 28.8° |
| N02 | C07 | N01 | H05 | 179.0° | 179.9° |
| C07 | C08 | C09 | C11 | 121.6° | 118.1° |
| C07 | C08 | C09 | H06 | 121.5° | 123.7° |
| C07 | C08 | C11 | H06 | 122.1° | 123.8° |
| C07 | C08 | C09 | C10 | 92.6° | 153.8° |
| C07 | C08 | C11 | N03 | 120.5° | 155.2° |
| C07 | C08 | C11 | H12 | 1.3° | 36.3° |
| C07 | C08 | C11 | H13 | 120.3° | 85.9° |
| C07 | C08 | C09 | H08 | 148.9° | 35.4° |
| C07 | C08 | C09 | H07 | 25.9° | 87.9° |
| C08 | C07 | N01 | H05 | 1.3° | 0.2° |
| C09 | C08 | C11 | H06 | 117.0° | 118.1° |
| C08 | C09 | C10 | H08 | 118.5° | 118.4° |
| C08 | C09 | C10 | H07 | 118.5° | 118.3° |
| C08 | C09 | C10 | N03 | 47.5° | 22.3° |
| C09 | C08 | C11 | N03 | 0.4° | 37.1° |
| C08 | C09 | C10 | H10 | 166.0° | 97.2° |
| C08 | C09 | C10 | H09 | 71.1° | 141.8° |
| C09 | C08 | C11 | H12 | 119.6° | 81.7° |
| C09 | C08 | C11 | H13 | 118.8° | 156.0° |
| C08 | C09 | H08 | H07 | 124.3° | 123.2° |
| C11 | C08 | C09 | C10 | 29.0° | 35.7° |
| C08 | C11 | N03 | C10 | 30.0° | 24.1° |
| C08 | C11 | N03 | H12 | 119.2° | 118.8° |
| C08 | C11 | N03 | H13 | 119.3° | 118.9° |
| C08 | C11 | H12 | H13 | 122.3° | 122.3° |
| C11 | C08 | C09 | H08 | 89.5° | 82.8° |
| C11 | C08 | C09 | H07 | 147.5° | 154.0° |
| C08 | C11 | N03 | H2 | 89.2° | 98.2° |
| C09 | C10 | N03 | H10 | 118.6° | 119.4° |
| C09 | C10 | N03 | H09 | 118.5° | 119.6° |
| C09 | C10 | N03 | C11 | 49.1° | 1.0° |
| C09 | C10 | H10 | H09 | 124.1° | 121.2° |
| C10 | C09 | C08 | H06 | 145.9° | 82.5° |
| C10 | C09 | H08 | H07 | 124.4° | 123.2° |
| C09 | C10 | N03 | H2 | 70.1° | 121.3° |
| C10 | N03 | C11 | H2 | 119.2° | 122.3° |
| N03 | C10 | H10 | H09 | 124.1° | 121.0° |
| C10 | N03 | C11 | H12 | 89.2° | 94.7° |
| C10 | N03 | C11 | H13 | 149.2° | 143.0° |
| N03 | C10 | C09 | H08 | 71.0° | 96.1° |
| N03 | C10 | C09 | H07 | 166.0° | 140.6° |
| C11 | N03 | C10 | H10 | 167.6° | 120.4° |
| C11 | N03 | C10 | H09 | 69.5° | 118.6° |
| N03 | C11 | H12 | H13 | 122.2° | 122.4° |
| N03 | C11 | C08 | H06 | 117.4° | 81.0° |
| H10 | C10 | C09 | H08 | 47.6° | 144.4° |
| H10 | C10 | C09 | H07 | 75.5° | 21.2° |
| H10 | C10 | N03 | H2 | 48.5° | 1.8° |
| H09 | C10 | C09 | H08 | 170.5° | 23.4° |
| H09 | C10 | C09 | H07 | 47.4° | 99.9° |
| H09 | C10 | N03 | H2 | 171.3° | 119.2° |
| H15 | C13 | C12 | H14 | 0.4° | 0.1° |
| H12 | C11 | C08 | H06 | 123.4° | 160.2° |
| H12 | C11 | N03 | H2 | 151.6° | 143.0° |
| H13 | C11 | C08 | H06 | 1.9° | 37.9° |
| H13 | C11 | N03 | H2 | 30.1° | 20.7° |
| H02 | C01 | H01 | H03 | 120.0° | 120.0° |
| H06 | C08 | C09 | H08 | 27.4° | 159.1° |
| H06 | C08 | C09 | H07 | 95.6° | 35.9° |
