A1JEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C02 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.35Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.76Å | |
| C06 | C07 | doub | 1.38Å | 1.35Å | Aromatic |
| S01 | O01 | doub | 1.42Å | 1.44Å | |
| S01 | O02 | doub | 1.42Å | 1.44Å | |
| S01 | N01 | sing | 1.66Å | 1.67Å | |
| N01 | C08 | sing | 1.47Å | 1.49Å | |
| C08 | C09 | sing | 1.54Å | 1.51Å | |
| C08 | C12 | sing | 1.55Å | 1.53Å | |
| C09 | O03 | sing | 1.44Å | 1.43Å | |
| O03 | C10 | sing | 1.44Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | O04 | sing | 1.43Å | 1.42Å | |
| C12 | O05 | sing | 1.43Å | 1.44Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H04 | sing | 1.08Å | 1.08Å | |
| C04 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N01 | H08 | sing | 0.97Å | 1.00Å | |
| O04 | H15 | sing | 0.97Å | 0.95Å | |
| O05 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.1° | 120.0° |
| C01 | C02 | C07 | 120.1° | 120.0° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H03 | 109.5° | 109.5° |
| C02 | C01 | H02 | 109.5° | 109.4° |
| C03 | C02 | C07 | 118.8° | 120.0° |
| C02 | C03 | C04 | 120.6° | 120.0° |
| C02 | C03 | H04 | 119.7° | 120.0° |
| C02 | C07 | C06 | 120.5° | 120.0° |
| C02 | C07 | H07 | 119.7° | 120.0° |
| C03 | C04 | C05 | 120.2° | 120.0° |
| C04 | C03 | H04 | 119.7° | 120.0° |
| C03 | C04 | H05 | 119.9° | 120.0° |
| C04 | C05 | C06 | 119.1° | 120.0° |
| C04 | C05 | S01 | 120.1° | 120.0° |
| C05 | C04 | H05 | 119.9° | 119.9° |
| C06 | C05 | S01 | 120.8° | 120.0° |
| C05 | C06 | C07 | 120.7° | 120.0° |
| C05 | C06 | H06 | 119.6° | 120.0° |
| C05 | S01 | O01 | 111.8° | 106.4° |
| C05 | S01 | O02 | 109.9° | 106.4° |
| C05 | S01 | N01 | 105.3° | 107.2° |
| C07 | C06 | H06 | 119.6° | 120.0° |
| C06 | C07 | H07 | 119.8° | 120.0° |
| O01 | S01 | O02 | 119.5° | 123.2° |
| O01 | S01 | N01 | 110.4° | 106.4° |
| O02 | S01 | N01 | 98.4° | 106.4° |
| S01 | N01 | C08 | 105.5° | 120.0° |
| S01 | N01 | H08 | 110.5° | 120.0° |
| N01 | C08 | C09 | 112.1° | 110.5° |
| N01 | C08 | C12 | 113.4° | 110.5° |
| N01 | C08 | H09 | 109.5° | 110.5° |
| C08 | N01 | H08 | 110.5° | 120.0° |
| C09 | C08 | C12 | 103.6° | 104.1° |
| C08 | C09 | O03 | 105.5° | 104.8° |
| C09 | C08 | H09 | 109.1° | 110.6° |
| C08 | C09 | H11 | 110.5° | 110.4° |
| C08 | C09 | H10 | 110.4° | 110.4° |
| C08 | C12 | C10 | 100.3° | 104.1° |
| C08 | C12 | O05 | 112.9° | 110.5° |
| C12 | C08 | H09 | 109.0° | 110.5° |
| C08 | C12 | H16 | 109.0° | 110.5° |
| C09 | O03 | C10 | 105.0° | 105.3° |
| O03 | C09 | H11 | 110.4° | 110.3° |
| O03 | C09 | H10 | 110.4° | 110.4° |
| O03 | C10 | C11 | 111.4° | 110.3° |
| O03 | C10 | C12 | 110.5° | 104.8° |
| O03 | C10 | H12 | 108.4° | 110.4° |
| C11 | C10 | C12 | 111.1° | 110.4° |
| C10 | C11 | O04 | 111.4° | 109.5° |
| C11 | C10 | H12 | 107.8° | 110.4° |
| C10 | C11 | H14 | 109.0° | 109.4° |
| C10 | C11 | H13 | 109.0° | 109.5° |
| C10 | C12 | O05 | 115.0° | 110.5° |
| C12 | C10 | H12 | 107.6° | 110.4° |
| C10 | C12 | H16 | 109.0° | 110.5° |
| O04 | C11 | H14 | 109.0° | 109.5° |
| O04 | C11 | H13 | 109.0° | 109.5° |
| C11 | O04 | H15 | 109.5° | 114.0° |
| O05 | C12 | H16 | 110.2° | 110.6° |
| C12 | O05 | H17 | 109.5° | 114.0° |
| H01 | C01 | H03 | 109.4° | 109.5° |
| H01 | C01 | H02 | 109.5° | 109.5° |
| H03 | C01 | H02 | 109.5° | 109.5° |
| H11 | C09 | H10 | 109.5° | 110.4° |
| H14 | C11 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 178.8° | 179.7° |
| C01 | C02 | C03 | C04 | 179.6° | 180.0° |
| C01 | C02 | C07 | C06 | 178.2° | 179.8° |
| C02 | C01 | H01 | H03 | 120.0° | 120.0° |
| C02 | C01 | H01 | H02 | 120.0° | 120.0° |
| C02 | C01 | H03 | H02 | 120.0° | 120.0° |
| C01 | C02 | C03 | H04 | 0.4° | 0.1° |
| C01 | C02 | C07 | H07 | 1.8° | 0.0° |
| C02 | C03 | C04 | H04 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C03 | C02 | C07 | C06 | 0.6° | 0.5° |
| C03 | C02 | C01 | H01 | 89.4° | 90.0° |
| C03 | C02 | C01 | H03 | 150.6° | 150.0° |
| C03 | C02 | C01 | H02 | 30.6° | 30.0° |
| C02 | C03 | C04 | H05 | 179.4° | 179.9° |
| C03 | C02 | C07 | H07 | 179.4° | 179.7° |
| C07 | C02 | C03 | C04 | 0.8° | 0.3° |
| C02 | C07 | C06 | C05 | 2.2° | 0.4° |
| C02 | C07 | C06 | H07 | 180.0° | 179.8° |
| C07 | C02 | C01 | H01 | 89.4° | 90.3° |
| C07 | C02 | C01 | H03 | 30.6° | 29.7° |
| C07 | C02 | C01 | H02 | 150.6° | 149.8° |
| C07 | C02 | C03 | H04 | 179.2° | 179.8° |
| C02 | C07 | C06 | H06 | 177.8° | 179.7° |
| C03 | C04 | C05 | H05 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C03 | C04 | C05 | S01 | 180.0° | 180.0° |
| C04 | C05 | C06 | S01 | 179.1° | 180.0° |
| C04 | C05 | C06 | C07 | 2.3° | 0.2° |
| C04 | C05 | S01 | O01 | 26.3° | 156.5° |
| C04 | C05 | S01 | O02 | 161.4° | 23.6° |
| C04 | C05 | S01 | N01 | 93.5° | 90.0° |
| C05 | C04 | C03 | H04 | 179.4° | 180.0° |
| C04 | C05 | C06 | H06 | 177.7° | 180.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C06 | C05 | S01 | O01 | 152.7° | 23.5° |
| C06 | C05 | S01 | O02 | 17.6° | 156.4° |
| C06 | C05 | S01 | N01 | 87.4° | 90.0° |
| C06 | C05 | C04 | H05 | 179.1° | 180.0° |
| C05 | C06 | C07 | H07 | 177.8° | 179.7° |
| S01 | C05 | C06 | C07 | 178.7° | 179.8° |
| C05 | S01 | O01 | O02 | 130.3° | 122.9° |
| C05 | S01 | O01 | N01 | 116.8° | 114.1° |
| C05 | S01 | O02 | N01 | 109.7° | 114.1° |
| C05 | S01 | N01 | C08 | 57.5° | 65.0° |
| S01 | C05 | C04 | H05 | 0.0° | 0.0° |
| S01 | C05 | C06 | H06 | 1.4° | 0.0° |
| C05 | S01 | N01 | H08 | 176.9° | 115.0° |
| O01 | S01 | O02 | N01 | 119.2° | 123.0° |
| O01 | S01 | N01 | C08 | 178.3° | 48.5° |
| O01 | S01 | N01 | H08 | 62.3° | 131.5° |
| O02 | S01 | N01 | C08 | 55.9° | 178.5° |
| O02 | S01 | N01 | H08 | 63.5° | 1.5° |
| S01 | N01 | C08 | H08 | 119.4° | 180.0° |
| S01 | N01 | C08 | C09 | 120.4° | 96.5° |
| S01 | N01 | C08 | C12 | 122.8° | 148.9° |
| S01 | N01 | C08 | H09 | 0.9° | 26.3° |
| N01 | C08 | C09 | C12 | 122.6° | 118.6° |
| N01 | C08 | C09 | H09 | 121.5° | 122.7° |
| N01 | C08 | C12 | H09 | 122.3° | 122.7° |
| N01 | C08 | C09 | O03 | 82.2° | 94.7° |
| N01 | C08 | C12 | C10 | 90.3° | 118.6° |
| N01 | C08 | C12 | O05 | 146.9° | 122.7° |
| N01 | C08 | C09 | H11 | 37.1° | 24.2° |
| N01 | C08 | C09 | H10 | 158.4° | 146.5° |
| N01 | C08 | C12 | H16 | 24.1° | 0.0° |
| C09 | C08 | C12 | H09 | 116.1° | 118.7° |
| C08 | C09 | O03 | H11 | 119.4° | 118.8° |
| C08 | C09 | O03 | H10 | 119.3° | 118.9° |
| C08 | C09 | O03 | C10 | 31.0° | 40.5° |
| C09 | C08 | C12 | C10 | 31.4° | 0.0° |
| C09 | C08 | C12 | O05 | 91.4° | 118.7° |
| C08 | C09 | H11 | H10 | 121.8° | 122.3° |
| C09 | C08 | C12 | H16 | 145.7° | 118.6° |
| C09 | C08 | N01 | H08 | 120.2° | 83.5° |
| C12 | C08 | C09 | O03 | 40.4° | 24.0° |
| C08 | C12 | C10 | O03 | 13.7° | 24.0° |
| C08 | C12 | C10 | C11 | 110.4° | 142.8° |
| C08 | C12 | C10 | O05 | 121.4° | 118.6° |
| C08 | C12 | C10 | H16 | 114.3° | 118.6° |
| C08 | C12 | O05 | H16 | 122.1° | 122.6° |
| C12 | C08 | C09 | H11 | 159.7° | 142.8° |
| C12 | C08 | C09 | H10 | 79.0° | 94.9° |
| C08 | C12 | C10 | H12 | 131.8° | 94.9° |
| C12 | C08 | N01 | H08 | 3.4° | 31.1° |
| C08 | C12 | O05 | H17 | 180.0° | 180.0° |
| C09 | O03 | C10 | C11 | 134.5° | 159.3° |
| C09 | O03 | C10 | C12 | 10.5° | 40.5° |
| O03 | C09 | C08 | H09 | 156.3° | 142.6° |
| O03 | C09 | H11 | H10 | 121.8° | 122.3° |
| C09 | O03 | C10 | H12 | 107.1° | 78.4° |
| O03 | C10 | C11 | C12 | 123.6° | 115.4° |
| O03 | C10 | C11 | H12 | 118.8° | 122.3° |
| O03 | C10 | C12 | H12 | 118.1° | 118.9° |
| O03 | C10 | C11 | O04 | 66.4° | 69.6° |
| O03 | C10 | C12 | O05 | 107.7° | 142.6° |
| C10 | O03 | C09 | H11 | 150.4° | 159.3° |
| C10 | O03 | C09 | H10 | 88.3° | 78.4° |
| O03 | C10 | C11 | H14 | 53.9° | 170.4° |
| O03 | C10 | C11 | H13 | 173.4° | 50.4° |
| O03 | C10 | C12 | H16 | 128.0° | 94.6° |
| C11 | C10 | C12 | H12 | 117.7° | 122.3° |
| C10 | C11 | O04 | H14 | 120.3° | 120.0° |
| C10 | C11 | O04 | H13 | 120.3° | 120.0° |
| C11 | C10 | C12 | O05 | 128.2° | 98.6° |
| C10 | C11 | H14 | H13 | 119.1° | 119.9° |
| C11 | C10 | C12 | H16 | 3.9° | 24.2° |
| C10 | C11 | O04 | H15 | 180.0° | 180.0° |
| C12 | C10 | C11 | O04 | 57.3° | 175.0° |
| C10 | C12 | O05 | H16 | 123.6° | 122.7° |
| C10 | C12 | C08 | H09 | 147.5° | 118.7° |
| C12 | C10 | C11 | H14 | 177.6° | 55.0° |
| C12 | C10 | C11 | H13 | 63.0° | 65.0° |
| C10 | C12 | O05 | H17 | 65.8° | 65.4° |
| O04 | C11 | C10 | H12 | 174.9° | 52.7° |
| O04 | C11 | H14 | H13 | 119.1° | 120.0° |
| O05 | C12 | C08 | H09 | 24.6° | 0.0° |
| O05 | C12 | C10 | H12 | 10.4° | 23.7° |
| H01 | C01 | H03 | H02 | 120.0° | 120.0° |
| H04 | C03 | C04 | H05 | 0.6° | 0.0° |
| H06 | C06 | C07 | H07 | 2.2° | 0.1° |
| H09 | C08 | C09 | H11 | 84.3° | 98.6° |
| H09 | C08 | C09 | H10 | 36.9° | 23.8° |
| H09 | C08 | C12 | H16 | 98.2° | 122.6° |
| H09 | C08 | N01 | H08 | 118.5° | 153.7° |
| H12 | C10 | C11 | H14 | 64.8° | 67.3° |
| H12 | C10 | C11 | H13 | 54.6° | 172.7° |
| H12 | C10 | C12 | H16 | 113.8° | 146.5° |
| H14 | C11 | O04 | H15 | 59.7° | 60.0° |
| H13 | C11 | O04 | H15 | 59.7° | 60.0° |
| H16 | C12 | O05 | H17 | 57.8° | 57.3° |
