A1JEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | S01 | doub | 1.42Å | 1.45Å | |
| O02 | S01 | doub | 1.42Å | 1.45Å | |
| C01 | N01 | sing | 1.48Å | 1.46Å | |
| C01 | C08 | sing | 1.55Å | 1.53Å | |
| N01 | C02 | sing | 1.49Å | 1.47Å | |
| C02 | C07 | sing | 1.54Å | 1.54Å | |
| C03 | C04 | doub | 1.39Å | 1.45Å | Aromatic |
| C03 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | N02 | doub | 1.31Å | 1.38Å | Aromatic |
| N02 | C06 | sing | 1.34Å | 1.39Å | Aromatic |
| C06 | O03 | sing | 1.36Å | 1.37Å | |
| C06 | C09 | doub | 1.38Å | 1.35Å | Aromatic |
| O03 | C07 | sing | 1.42Å | 1.43Å | |
| C07 | C08 | sing | 1.56Å | 1.54Å | |
| C08 | N03 | sing | 1.46Å | 1.48Å | |
| N03 | S01 | sing | 1.65Å | 1.69Å | |
| S01 | C09 | sing | 1.76Å | 1.73Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C02 | H05 | sing | 1.09Å | 1.10Å | |
| C03 | H06 | sing | 1.08Å | 1.08Å | |
| C04 | H07 | sing | 1.08Å | 1.08Å | |
| C05 | H08 | sing | 1.08Å | 1.08Å | |
| C07 | H09 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| N01 | H03 | sing | 1.01Å | 1.00Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S01 | O02 | 119.7° | 123.2° |
| O01 | S01 | N03 | 106.1° | 106.5° |
| O01 | S01 | C09 | 107.8° | 106.5° |
| O02 | S01 | N03 | 104.7° | 106.5° |
| O02 | S01 | C09 | 108.5° | 106.6° |
| N01 | C01 | C08 | 102.7° | 107.5° |
| C01 | N01 | C02 | 105.6° | 106.1° |
| N01 | C01 | H02 | 111.1° | 109.9° |
| N01 | C01 | H01 | 111.1° | 109.8° |
| C01 | N01 | H03 | 110.4° | 110.9° |
| C01 | C08 | C07 | 102.3° | 103.3° |
| C01 | C08 | N03 | 109.0° | 106.5° |
| C08 | C01 | H02 | 111.1° | 109.9° |
| C08 | C01 | H01 | 111.1° | 109.8° |
| C01 | C08 | H10 | 111.0° | 112.8° |
| N01 | C02 | C07 | 105.7° | 102.2° |
| N01 | C02 | H04 | 110.4° | 110.9° |
| N01 | C02 | H05 | 110.4° | 111.1° |
| C02 | N01 | H03 | 110.5° | 111.0° |
| C02 | C07 | O03 | 107.0° | 112.2° |
| C02 | C07 | C08 | 105.0° | 102.5° |
| C07 | C02 | H04 | 110.4° | 110.8° |
| C07 | C02 | H05 | 110.4° | 110.8° |
| C02 | C07 | H09 | 110.3° | 110.5° |
| C04 | C03 | C09 | 120.0° | 118.4° |
| C03 | C04 | C05 | 118.5° | 118.7° |
| C04 | C03 | H06 | 120.0° | 120.8° |
| C03 | C04 | H07 | 120.8° | 120.6° |
| C03 | C09 | C06 | 120.1° | 120.4° |
| C03 | C09 | S01 | 117.7° | 119.8° |
| C09 | C03 | H06 | 120.0° | 120.8° |
| C04 | C05 | N02 | 120.9° | 121.1° |
| C05 | C04 | H07 | 120.8° | 120.7° |
| C04 | C05 | H08 | 119.6° | 119.5° |
| C05 | N02 | C06 | 119.6° | 122.3° |
| N02 | C05 | H08 | 119.5° | 119.4° |
| N02 | C06 | O03 | 115.6° | 116.0° |
| N02 | C06 | C09 | 120.9° | 118.9° |
| O03 | C06 | C09 | 123.5° | 125.0° |
| C06 | O03 | C07 | 113.3° | 120.2° |
| C06 | C09 | S01 | 122.2° | 119.7° |
| O03 | C07 | C08 | 112.3° | 109.8° |
| O03 | C07 | H09 | 111.9° | 111.0° |
| C07 | C08 | N03 | 111.6° | 107.7° |
| C08 | C07 | H09 | 110.2° | 110.5° |
| C07 | C08 | H10 | 110.8° | 112.8° |
| C08 | N03 | S01 | 116.0° | 118.6° |
| N03 | C08 | H10 | 111.7° | 113.2° |
| C08 | N03 | H11 | 107.8° | 120.8° |
| N03 | S01 | C09 | 109.8° | 106.7° |
| S01 | N03 | H11 | 107.8° | 120.7° |
| H02 | C01 | H01 | 109.5° | 109.9° |
| H04 | C02 | H05 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S01 | O02 | N03 | 118.7° | 123.2° |
| O01 | S01 | O02 | C09 | 124.1° | 123.3° |
| O01 | S01 | C09 | C03 | 44.5° | 41.6° |
| O01 | S01 | C09 | C06 | 135.2° | 141.0° |
| O01 | S01 | N03 | C08 | 74.5° | 162.2° |
| O01 | S01 | N03 | C09 | 116.2° | 113.4° |
| O01 | S01 | N03 | H11 | 46.5° | 17.9° |
| O02 | S01 | C09 | C03 | 86.5° | 91.6° |
| O02 | S01 | C09 | C06 | 93.8° | 85.9° |
| O02 | S01 | N03 | C08 | 158.0° | 29.1° |
| O02 | S01 | N03 | C09 | 116.3° | 113.5° |
| O02 | S01 | N03 | H11 | 81.1° | 151.0° |
| N01 | C01 | C08 | H02 | 118.9° | 119.6° |
| N01 | C01 | C08 | H01 | 118.9° | 119.5° |
| C01 | N01 | C02 | H03 | 119.4° | 120.6° |
| C01 | N01 | C02 | C07 | 29.4° | 39.9° |
| N01 | C01 | C08 | C07 | 39.5° | 4.9° |
| N01 | C01 | C08 | N03 | 78.8° | 108.4° |
| N01 | C01 | H02 | H01 | 123.1° | 121.0° |
| C01 | N01 | C02 | H04 | 148.8° | 158.0° |
| C01 | N01 | C02 | H05 | 89.9° | 78.4° |
| N01 | C01 | C08 | H10 | 157.8° | 126.9° |
| C08 | C01 | N01 | C02 | 43.5° | 21.8° |
| C01 | C08 | C07 | C02 | 21.5° | 28.5° |
| C01 | C08 | C07 | O03 | 137.4° | 148.0° |
| C01 | C08 | C07 | N03 | 116.4° | 112.4° |
| C01 | C08 | C07 | H10 | 118.4° | 122.0° |
| C01 | C08 | N03 | H10 | 123.0° | 124.5° |
| C01 | C08 | N03 | S01 | 165.2° | 54.7° |
| C08 | C01 | H02 | H01 | 123.2° | 120.9° |
| C01 | C08 | C07 | H09 | 97.2° | 89.2° |
| C08 | C01 | N01 | H03 | 75.9° | 142.5° |
| C01 | C08 | N03 | H11 | 44.2° | 125.4° |
| N01 | C02 | C07 | H04 | 119.4° | 118.2° |
| N01 | C02 | C07 | H05 | 119.4° | 118.4° |
| N01 | C02 | C07 | O03 | 115.6° | 159.8° |
| N01 | C02 | C07 | C08 | 3.9° | 42.0° |
| C02 | N01 | C01 | H02 | 75.4° | 97.8° |
| C02 | N01 | C01 | H01 | 162.4° | 141.2° |
| N01 | C02 | H04 | H05 | 121.8° | 123.7° |
| N01 | C02 | C07 | H09 | 122.6° | 75.7° |
| C02 | C07 | O03 | C06 | 172.5° | 14.6° |
| C02 | C07 | O03 | C08 | 114.6° | 113.4° |
| C02 | C07 | O03 | H09 | 120.8° | 124.2° |
| C02 | C07 | C08 | H09 | 118.7° | 117.7° |
| C02 | C07 | C08 | N03 | 94.9° | 83.9° |
| C07 | C02 | H04 | H05 | 121.7° | 123.4° |
| C02 | C07 | C08 | H10 | 139.9° | 150.5° |
| C07 | C02 | N01 | H03 | 89.9° | 160.5° |
| C04 | C03 | C09 | H06 | 180.0° | 179.9° |
| C03 | C04 | C05 | H07 | 180.0° | 180.0° |
| C03 | C04 | C05 | N02 | 0.2° | 1.3° |
| C04 | C03 | C09 | C06 | 0.0° | 2.6° |
| C04 | C03 | C09 | S01 | 179.8° | 174.8° |
| C03 | C04 | C05 | H08 | 179.8° | 178.7° |
| C09 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C09 | C06 | N02 | 0.2° | 3.7° |
| C03 | C09 | C06 | O03 | 179.3° | 175.3° |
| C03 | C09 | C06 | S01 | 179.7° | 177.4° |
| C03 | C09 | S01 | N03 | 159.7° | 155.0° |
| C09 | C03 | C04 | H07 | 179.8° | 179.9° |
| C04 | C05 | N02 | H08 | 180.0° | 180.0° |
| C04 | C05 | N02 | C06 | 0.0° | 0.1° |
| C05 | C04 | C03 | H06 | 179.8° | 180.0° |
| C05 | N02 | C06 | O03 | 179.4° | 176.8° |
| C05 | N02 | C06 | C09 | 0.2° | 2.4° |
| N02 | C05 | C04 | H07 | 179.8° | 178.7° |
| N02 | C06 | O03 | C09 | 179.1° | 179.1° |
| N02 | C06 | O03 | C07 | 101.1° | 124.9° |
| N02 | C06 | C09 | S01 | 180.0° | 173.7° |
| C06 | N02 | C05 | H08 | 180.0° | 179.8° |
| C06 | O03 | C07 | C08 | 72.8° | 98.8° |
| O03 | C06 | C09 | S01 | 0.9° | 7.3° |
| C06 | O03 | C07 | H09 | 51.7° | 138.7° |
| C09 | C06 | O03 | C07 | 79.8° | 56.0° |
| C06 | C09 | S01 | N03 | 20.1° | 27.6° |
| C06 | C09 | C03 | H06 | 180.0° | 177.5° |
| O03 | C07 | C08 | H09 | 125.4° | 122.8° |
| O03 | C07 | C08 | N03 | 21.0° | 35.6° |
| O03 | C07 | C02 | H04 | 3.8° | 82.0° |
| O03 | C07 | C02 | H05 | 125.0° | 41.4° |
| O03 | C07 | C08 | H10 | 104.2° | 90.0° |
| C07 | C08 | N03 | H10 | 124.7° | 125.3° |
| C07 | C08 | N03 | S01 | 82.5° | 55.6° |
| C07 | C08 | C01 | H02 | 79.4° | 124.5° |
| C07 | C08 | C01 | H01 | 158.4° | 114.5° |
| C08 | C07 | C02 | H04 | 123.3° | 160.2° |
| C08 | C07 | C02 | H05 | 115.5° | 76.4° |
| C07 | C08 | N03 | H11 | 156.5° | 124.4° |
| C08 | N03 | S01 | H11 | 121.0° | 179.9° |
| C08 | N03 | S01 | C09 | 41.7° | 84.4° |
| N03 | C08 | C01 | H02 | 162.3° | 11.2° |
| N03 | C08 | C01 | H01 | 40.1° | 132.2° |
| N03 | C08 | C07 | H09 | 146.4° | 158.4° |
| S01 | N03 | C08 | H10 | 42.2° | 179.1° |
| S01 | C09 | C03 | H06 | 0.3° | 5.1° |
| C09 | S01 | N03 | H11 | 162.6° | 95.5° |
| H02 | C01 | C08 | H10 | 38.9° | 113.5° |
| H02 | C01 | N01 | H03 | 165.2° | 22.9° |
| H01 | C01 | C08 | H10 | 83.3° | 7.5° |
| H01 | C01 | N01 | H03 | 43.0° | 98.1° |
| H04 | C02 | C07 | H09 | 118.0° | 42.5° |
| H04 | C02 | N01 | H03 | 29.4° | 81.3° |
| H05 | C02 | C07 | H09 | 3.1° | 165.9° |
| H05 | C02 | N01 | H03 | 150.7° | 42.2° |
| H06 | C03 | C04 | H07 | 0.2° | 0.0° |
| H07 | C04 | C05 | H08 | 0.2° | 1.3° |
| H09 | C07 | C08 | H10 | 21.2° | 32.8° |
| H10 | C08 | N03 | H11 | 78.8° | 1.0° |
