4JE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.77Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.1° | 109.5° |
| C | C1 | H1 | 108.6° | 109.5° |
| C | C1 | H2 | 108.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 114.3° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | C8 | 120.7° | 120.0° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C3 | C2 | H5 | 108.2° | 109.5° |
| C4 | C3 | C8 | 118.4° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C3 | C4 | H9 | 119.4° | 120.0° |
| C3 | C8 | C7 | 121.2° | 120.0° |
| C3 | C8 | H6 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H3 | 120.3° | 120.0° |
| C5 | C4 | H9 | 119.4° | 120.0° |
| C8 | C7 | C6 | 119.4° | 120.0° |
| C7 | C8 | H6 | 119.4° | 120.0° |
| C8 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C5 | C6 | S | 119.7° | 120.0° |
| C6 | C5 | H3 | 120.3° | 120.0° |
| C7 | C6 | S | 120.0° | 120.0° |
| C6 | C7 | H10 | 120.3° | 120.0° |
| C6 | S | O1 | 107.1° | 106.4° |
| C6 | S | O | 107.4° | 106.4° |
| C6 | S | N | 108.6° | 107.3° |
| O1 | S | O | 119.0° | 123.1° |
| O1 | S | N | 107.0° | 106.4° |
| O | S | N | 107.3° | 106.4° |
| S | N | H7 | 109.5° | 120.0° |
| S | N | H8 | 109.4° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H7 | N | H8 | 109.5° | 120.1° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 120.5° | 120.0° |
| C | C1 | C2 | H2 | 120.5° | 120.0° |
| C | C1 | C2 | C3 | 178.5° | 180.0° |
| C | C1 | H1 | H2 | 118.3° | 119.9° |
| C | C1 | C2 | H4 | 60.8° | 60.0° |
| C | C1 | C2 | H5 | 57.8° | 60.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 50.5° | 90.0° |
| C1 | C2 | C3 | C8 | 129.7° | 89.5° |
| C2 | C1 | H1 | H2 | 118.4° | 120.0° |
| C1 | C2 | H4 | H5 | 117.8° | 120.0° |
| C2 | C1 | C | H11 | 180.0° | 59.9° |
| C2 | C1 | C | H12 | 60.0° | 180.0° |
| C2 | C1 | C | H13 | 60.0° | 60.0° |
| C2 | C3 | C4 | C8 | 179.7° | 179.4° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C2 | C3 | C8 | C7 | 179.8° | 179.8° |
| C3 | C2 | C1 | H1 | 58.0° | 60.0° |
| C3 | C2 | C1 | H2 | 61.0° | 60.0° |
| C3 | C2 | H4 | H5 | 117.8° | 120.0° |
| C2 | C3 | C8 | H6 | 0.2° | 0.2° |
| C2 | C3 | C4 | H9 | 0.4° | 0.0° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H4 | 171.3° | 30.0° |
| C4 | C3 | C2 | H5 | 70.2° | 150.0° |
| C4 | C3 | C8 | H6 | 180.0° | 179.6° |
| C8 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C8 | C7 | H6 | 180.0° | 179.6° |
| C3 | C8 | C7 | C6 | 0.2° | 0.4° |
| C8 | C3 | C2 | H4 | 9.0° | 150.5° |
| C8 | C3 | C2 | H5 | 109.6° | 30.6° |
| C8 | C3 | C4 | H9 | 179.9° | 179.5° |
| C3 | C8 | C7 | H10 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | S | 179.3° | 179.7° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H10 | 180.0° | 179.5° |
| C8 | C7 | C6 | S | 179.1° | 179.9° |
| C5 | C6 | C7 | S | 179.4° | 180.0° |
| C5 | C6 | S | O1 | 25.9° | 23.6° |
| C5 | C6 | S | O | 154.8° | 156.5° |
| C5 | C6 | S | N | 89.4° | 90.0° |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | H10 | 179.7° | 179.4° |
| C7 | C6 | S | O1 | 154.6° | 156.4° |
| C7 | C6 | S | O | 25.7° | 23.5° |
| C7 | C6 | S | N | 90.1° | 90.0° |
| C7 | C6 | C5 | H3 | 179.8° | 179.9° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C6 | S | O1 | O | 121.9° | 122.9° |
| C6 | S | O1 | N | 116.4° | 114.1° |
| C6 | S | O | N | 116.7° | 114.1° |
| S | C6 | C5 | H3 | 0.7° | 0.1° |
| C6 | S | N | H7 | 180.0° | 120.0° |
| C6 | S | N | H8 | 60.0° | 60.0° |
| S | C6 | C7 | H10 | 0.9° | 0.6° |
| O1 | S | O | N | 121.6° | 123.0° |
| O1 | S | N | H7 | 64.7° | 6.4° |
| O1 | S | N | H8 | 175.4° | 173.5° |
| O | S | N | H7 | 64.2° | 126.5° |
| O | S | N | H8 | 55.8° | 53.6° |
| S | N | H7 | H8 | 120.0° | 179.9° |
| H1 | C1 | C2 | H4 | 178.7° | 60.0° |
| H1 | C1 | C2 | H5 | 62.7° | 180.0° |
| H1 | C1 | C | H11 | 59.5° | 60.1° |
| H1 | C1 | C | H12 | 60.6° | 60.0° |
| H1 | C1 | C | H13 | 179.5° | 180.0° |
| H2 | C1 | C2 | H4 | 59.8° | 180.0° |
| H2 | C1 | C2 | H5 | 178.3° | 60.0° |
| H2 | C1 | C | H11 | 59.5° | 180.0° |
| H2 | C1 | C | H12 | 179.5° | 60.0° |
| H2 | C1 | C | H13 | 60.5° | 60.0° |
| H3 | C5 | C4 | H9 | 0.0° | 0.2° |
| H6 | C8 | C7 | H10 | 0.2° | 0.5° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
