A1JEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S01 | sing | 1.81Å | 1.76Å | |
| S01 | O01 | doub | 1.42Å | 1.48Å | |
| S01 | O02 | doub | 1.42Å | 1.46Å | |
| S01 | C02 | sing | 1.76Å | 1.75Å | |
| C02 | C03 | doub | 1.38Å | 1.35Å | Aromatic |
| C02 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.33Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.34Å | Aromatic |
| C05 | O03 | sing | 1.36Å | 1.36Å | |
| C05 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| O03 | C06 | sing | 1.43Å | 1.42Å | |
| C06 | C07 | sing | 1.54Å | 1.54Å | |
| C06 | C10 | sing | 1.51Å | 1.55Å | |
| C07 | N01 | sing | 1.40Å | 1.44Å | |
| N01 | C08 | sing | 1.48Å | 1.46Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | O04 | sing | 1.44Å | 1.41Å | |
| O04 | C10 | sing | 1.44Å | 1.42Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| 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 | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| N01 | H09 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S01 | O01 | 108.9° | 110.6° |
| C01 | S01 | O02 | 108.5° | 110.6° |
| C01 | S01 | C02 | 104.1° | 104.4° |
| S01 | C01 | H01 | 109.5° | 109.5° |
| S01 | C01 | H03 | 109.5° | 109.5° |
| S01 | C01 | H02 | 109.5° | 109.5° |
| O01 | S01 | O02 | 118.9° | 121.0° |
| O01 | S01 | C02 | 107.9° | 104.2° |
| O02 | S01 | C02 | 107.5° | 104.3° |
| S01 | C02 | C03 | 117.7° | 120.0° |
| S01 | C02 | C12 | 121.6° | 120.0° |
| C03 | C02 | C12 | 120.7° | 120.1° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C02 | C03 | H04 | 120.0° | 120.0° |
| C02 | C12 | C11 | 119.2° | 120.1° |
| C02 | C12 | H17 | 120.4° | 120.0° |
| C03 | C04 | C05 | 120.4° | 119.9° |
| C04 | C03 | H04 | 120.0° | 119.9° |
| C03 | C04 | H05 | 119.8° | 120.0° |
| C04 | C05 | O03 | 117.8° | 120.0° |
| C04 | C05 | C11 | 121.3° | 119.9° |
| C05 | C04 | H05 | 119.8° | 120.0° |
| O03 | C05 | C11 | 120.9° | 120.0° |
| C05 | O03 | C06 | 122.4° | 117.0° |
| C05 | C11 | C12 | 118.4° | 119.9° |
| C05 | C11 | H16 | 120.8° | 120.1° |
| O03 | C06 | C07 | 103.2° | 109.5° |
| O03 | C06 | C10 | 110.0° | 109.5° |
| O03 | C06 | H06 | 111.6° | 109.6° |
| C07 | C06 | C10 | 112.2° | 109.2° |
| C06 | C07 | N01 | 119.8° | 111.5° |
| C07 | C06 | H06 | 109.9° | 109.5° |
| C06 | C07 | H08 | 106.8° | 109.1° |
| C06 | C07 | H07 | 106.8° | 109.1° |
| C06 | C10 | O04 | 112.1° | 112.9° |
| C10 | C06 | H06 | 109.8° | 109.5° |
| C06 | C10 | H14 | 108.8° | 108.8° |
| C06 | C10 | H15 | 108.8° | 108.8° |
| C07 | N01 | C08 | 111.6° | 114.4° |
| N01 | C07 | H08 | 106.8° | 109.0° |
| N01 | C07 | H07 | 106.9° | 109.1° |
| C07 | N01 | H09 | 108.9° | 111.0° |
| N01 | C08 | C09 | 113.5° | 108.5° |
| N01 | C08 | H11 | 108.4° | 109.6° |
| N01 | C08 | H10 | 108.4° | 109.8° |
| C08 | N01 | H09 | 108.9° | 111.0° |
| C08 | C09 | O04 | 112.7° | 111.9° |
| C09 | C08 | H11 | 108.4° | 109.7° |
| C09 | C08 | H10 | 108.4° | 109.7° |
| C08 | C09 | H13 | 108.7° | 109.0° |
| C08 | C09 | H12 | 108.7° | 109.0° |
| C09 | O04 | C10 | 115.0° | 116.1° |
| O04 | C09 | H13 | 108.7° | 109.0° |
| O04 | C09 | H12 | 108.7° | 109.0° |
| O04 | C10 | H14 | 108.8° | 108.8° |
| O04 | C10 | H15 | 108.8° | 108.7° |
| C11 | C12 | H17 | 120.5° | 119.9° |
| C12 | C11 | H16 | 120.8° | 120.0° |
| H01 | C01 | H03 | 109.5° | 109.5° |
| H01 | C01 | H02 | 109.5° | 109.5° |
| H03 | C01 | H02 | 109.5° | 109.5° |
| H08 | C07 | H07 | 109.5° | 109.0° |
| H11 | C08 | H10 | 109.5° | 109.6° |
| H13 | C09 | H12 | 109.4° | 108.9° |
| H14 | C10 | H15 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S01 | O01 | O02 | 124.9° | 131.6° |
| C01 | S01 | O01 | C02 | 112.4° | 111.7° |
| C01 | S01 | O02 | C02 | 112.0° | 111.7° |
| C01 | S01 | C02 | C03 | 123.1° | 90.0° |
| C01 | S01 | C02 | C12 | 56.7° | 90.0° |
| S01 | C01 | H01 | H03 | 120.0° | 120.0° |
| S01 | C01 | H01 | H02 | 120.0° | 120.0° |
| S01 | C01 | H03 | H02 | 120.0° | 120.0° |
| O01 | S01 | O02 | C02 | 122.9° | 116.7° |
| O01 | S01 | C02 | C03 | 121.3° | 26.0° |
| O01 | S01 | C02 | C12 | 59.0° | 153.9° |
| O01 | S01 | C01 | H01 | 180.0° | 51.6° |
| O01 | S01 | C01 | H03 | 60.0° | 171.6° |
| O01 | S01 | C01 | H02 | 60.0° | 68.4° |
| O02 | S01 | C02 | C03 | 8.1° | 153.9° |
| O02 | S01 | C02 | C12 | 171.6° | 26.1° |
| O02 | S01 | C01 | H01 | 49.2° | 171.6° |
| O02 | S01 | C01 | H03 | 70.8° | 51.6° |
| O02 | S01 | C01 | H02 | 169.2° | 68.3° |
| S01 | C02 | C03 | C12 | 179.7° | 180.0° |
| S01 | C02 | C03 | C04 | 179.8° | 180.0° |
| S01 | C02 | C12 | C11 | 179.4° | 179.7° |
| S01 | C02 | C12 | H17 | 0.6° | 0.0° |
| C02 | S01 | C01 | H01 | 65.1° | 60.0° |
| C02 | S01 | C01 | H03 | 174.9° | 60.0° |
| C02 | S01 | C01 | H02 | 55.0° | 180.0° |
| S01 | C02 | C03 | H04 | 0.2° | 0.1° |
| C02 | C03 | C04 | H04 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C02 | C12 | C11 | 0.4° | 0.3° |
| C03 | C02 | C12 | H17 | 179.6° | 179.9° |
| C02 | C03 | C04 | H05 | 179.6° | 179.9° |
| C12 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C12 | C11 | C05 | 1.1° | 0.6° |
| C02 | C12 | C11 | H17 | 180.0° | 179.7° |
| C12 | C02 | C03 | H04 | 179.6° | 179.9° |
| C02 | C12 | C11 | H16 | 178.8° | 179.9° |
| C03 | C04 | C05 | H05 | 180.0° | 179.9° |
| C03 | C04 | C05 | O03 | 179.8° | 180.0° |
| C03 | C04 | C05 | C11 | 0.4° | 0.3° |
| C04 | C05 | O03 | C11 | 179.4° | 179.7° |
| C04 | C05 | O03 | C06 | 179.6° | 174.6° |
| C04 | C05 | C11 | C12 | 1.2° | 0.6° |
| C05 | C04 | C03 | H04 | 179.6° | 179.9° |
| C04 | C05 | C11 | H16 | 178.8° | 179.9° |
| C05 | O03 | C06 | C07 | 160.0° | 155.7° |
| C05 | O03 | C06 | C10 | 80.1° | 84.7° |
| O03 | C05 | C11 | C12 | 179.5° | 179.7° |
| O03 | C05 | C04 | H05 | 0.2° | 0.1° |
| C05 | O03 | C06 | H06 | 42.1° | 35.5° |
| O03 | C05 | C11 | H16 | 0.6° | 0.2° |
| C11 | C05 | O03 | C06 | 0.2° | 5.1° |
| C05 | C11 | C12 | H16 | 180.0° | 179.5° |
| C05 | C11 | C12 | H17 | 178.9° | 179.8° |
| C11 | C05 | C04 | H05 | 179.6° | 179.8° |
| O03 | C06 | C07 | C10 | 118.4° | 119.9° |
| O03 | C06 | C07 | H06 | 119.2° | 120.2° |
| O03 | C06 | C10 | H06 | 123.2° | 120.2° |
| O03 | C06 | C07 | N01 | 153.7° | 164.6° |
| O03 | C06 | C10 | O04 | 72.9° | 148.6° |
| O03 | C06 | C07 | H08 | 32.3° | 74.9° |
| O03 | C06 | C07 | H07 | 84.8° | 44.2° |
| O03 | C06 | C10 | H14 | 166.7° | 27.7° |
| O03 | C06 | C10 | H15 | 47.5° | 90.7° |
| C07 | C06 | C10 | H06 | 122.5° | 119.9° |
| C06 | C07 | N01 | H08 | 121.4° | 120.5° |
| C06 | C07 | N01 | H07 | 121.5° | 120.5° |
| C06 | C07 | N01 | C08 | 85.9° | 61.2° |
| C07 | C06 | C10 | O04 | 41.4° | 91.5° |
| C06 | C07 | H08 | H07 | 115.3° | 119.1° |
| C07 | C06 | C10 | H14 | 79.0° | 147.6° |
| C07 | C06 | C10 | H15 | 161.8° | 29.2° |
| C06 | C07 | N01 | H09 | 153.8° | 172.2° |
| C10 | C06 | C07 | N01 | 35.3° | 75.4° |
| C06 | C10 | O04 | C09 | 93.4° | 41.3° |
| C06 | C10 | O04 | H14 | 120.4° | 120.9° |
| C06 | C10 | O04 | H15 | 120.4° | 120.8° |
| C10 | C06 | C07 | H08 | 86.1° | 45.0° |
| C10 | C06 | C07 | H07 | 156.8° | 164.1° |
| C06 | C10 | H14 | H15 | 118.8° | 118.4° |
| C07 | N01 | C08 | H09 | 120.3° | 126.6° |
| C07 | N01 | C08 | C09 | 73.4° | 80.4° |
| N01 | C07 | C06 | H06 | 87.1° | 44.4° |
| N01 | C07 | H08 | H07 | 115.4° | 119.0° |
| C07 | N01 | C08 | H11 | 47.2° | 159.8° |
| C07 | N01 | C08 | H10 | 166.0° | 39.4° |
| N01 | C08 | C09 | H11 | 120.6° | 119.7° |
| N01 | C08 | C09 | H10 | 120.6° | 119.9° |
| N01 | C08 | C09 | O04 | 58.9° | 93.3° |
| C08 | N01 | C07 | H08 | 35.6° | 59.3° |
| C08 | N01 | C07 | H07 | 152.7° | 178.3° |
| N01 | C08 | H11 | H10 | 118.1° | 120.6° |
| N01 | C08 | C09 | H13 | 179.4° | 146.0° |
| N01 | C08 | C09 | H12 | 61.6° | 27.3° |
| C08 | C09 | O04 | H13 | 120.5° | 120.6° |
| C08 | C09 | O04 | H12 | 120.5° | 120.6° |
| C08 | C09 | O04 | C10 | 80.5° | 40.7° |
| C09 | C08 | H11 | H10 | 118.2° | 120.4° |
| C08 | C09 | H13 | H12 | 118.5° | 118.8° |
| C09 | C08 | N01 | H09 | 166.3° | 153.0° |
| O04 | C09 | C08 | H11 | 61.7° | 147.0° |
| O04 | C09 | C08 | H10 | 179.5° | 26.6° |
| O04 | C09 | H13 | H12 | 118.6° | 118.8° |
| C09 | O04 | C10 | H14 | 27.0° | 162.2° |
| C09 | O04 | C10 | H15 | 146.2° | 79.5° |
| O04 | C10 | C06 | H06 | 163.9° | 28.4° |
| C10 | O04 | C09 | H13 | 159.0° | 161.4° |
| C10 | O04 | C09 | H12 | 40.0° | 79.9° |
| O04 | C10 | H14 | H15 | 118.8° | 118.3° |
| H17 | C12 | C11 | H16 | 1.1° | 0.2° |
| H01 | C01 | H03 | H02 | 120.0° | 120.1° |
| H04 | C03 | C04 | H05 | 0.4° | 0.0° |
| H06 | C06 | C07 | H08 | 151.4° | 164.9° |
| H06 | C06 | C07 | H07 | 34.4° | 76.1° |
| H06 | C06 | C10 | H14 | 43.5° | 92.5° |
| H06 | C06 | C10 | H15 | 75.7° | 149.1° |
| H08 | C07 | N01 | H09 | 84.7° | 67.3° |
| H07 | C07 | N01 | H09 | 32.4° | 51.7° |
| H11 | C08 | C09 | H13 | 58.8° | 26.3° |
| H11 | C08 | C09 | H12 | 177.8° | 92.5° |
| H11 | C08 | N01 | H09 | 73.2° | 33.3° |
| H10 | C08 | C09 | H13 | 60.0° | 94.1° |
| H10 | C08 | C09 | H12 | 59.0° | 147.1° |
| H10 | C08 | N01 | H09 | 45.7° | 87.2° |
