4JC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.77Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.0° | 109.5° |
| C | C1 | H7 | 108.3° | 109.5° |
| C | C1 | H8 | 108.3° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.4° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | C7 | 120.8° | 120.0° |
| C2 | C1 | H7 | 108.3° | 109.5° |
| C2 | C1 | H8 | 108.3° | 109.5° |
| C3 | C2 | C7 | 118.5° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C2 | C7 | C6 | 121.2° | 120.0° |
| C2 | C7 | H6 | 119.4° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C3 | C4 | H3 | 120.3° | 120.0° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C7 | C6 | C5 | 119.4° | 120.0° |
| C7 | C6 | H5 | 120.3° | 120.0° |
| C6 | C7 | H6 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | S | 120.1° | 120.0° |
| C5 | C4 | H3 | 120.3° | 119.9° |
| C6 | C5 | S | 119.5° | 120.0° |
| C5 | C6 | H5 | 120.3° | 120.0° |
| C5 | S | O | 107.6° | 106.4° |
| C5 | S | O1 | 107.3° | 106.4° |
| C5 | S | N | 108.5° | 107.2° |
| O | S | O1 | 118.8° | 123.2° |
| O | S | N | 107.4° | 106.4° |
| O1 | S | N | 107.0° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.5° | 120.1° |
| H1 | N | H2 | 109.4° | 119.9° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H7 | 120.6° | 120.0° |
| C | C1 | C2 | H8 | 120.7° | 120.0° |
| C | C1 | C2 | C3 | 19.2° | 90.0° |
| C | C1 | C2 | C7 | 160.4° | 89.7° |
| C | C1 | H7 | H8 | 117.9° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H11 | 119.9° | 120.0° |
| C1 | C2 | C3 | C7 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C7 | C6 | 179.6° | 180.0° |
| C1 | C2 | C3 | H4 | 0.4° | 0.0° |
| C1 | C2 | C7 | H6 | 0.4° | 0.0° |
| C2 | C1 | H7 | H8 | 118.0° | 120.0° |
| C2 | C1 | C | H9 | 180.0° | 60.0° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.3° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C7 | H6 | 180.0° | 179.6° |
| C3 | C2 | C1 | H7 | 139.9° | 150.0° |
| C3 | C2 | C1 | H8 | 101.4° | 30.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C7 | C6 | H5 | 179.9° | 179.9° |
| C7 | C2 | C1 | H7 | 39.8° | 30.4° |
| C7 | C2 | C1 | H8 | 78.9° | 150.3° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | S | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.3° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | S | 179.9° | 180.0° |
| C4 | C5 | C6 | S | 179.9° | 179.7° |
| C4 | C5 | S | O | 21.7° | 156.5° |
| C4 | C5 | S | O1 | 150.6° | 23.5° |
| C4 | C5 | S | N | 94.2° | 90.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.7° |
| C6 | C5 | S | O | 158.4° | 23.2° |
| C6 | C5 | S | O1 | 29.5° | 156.2° |
| C6 | C5 | S | N | 85.7° | 90.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | S | O | O1 | 122.0° | 123.0° |
| C5 | S | O | N | 116.6° | 114.1° |
| C5 | S | O1 | N | 116.2° | 114.1° |
| C5 | S | N | H1 | 180.0° | 120.0° |
| C5 | S | N | H2 | 60.0° | 59.9° |
| S | C5 | C4 | H3 | 0.1° | 0.0° |
| S | C5 | C6 | H5 | 0.1° | 0.1° |
| O | S | O1 | N | 121.6° | 122.9° |
| O | S | N | H1 | 64.0° | 126.5° |
| O | S | N | H2 | 176.0° | 53.6° |
| O1 | S | N | H1 | 64.6° | 6.4° |
| O1 | S | N | H2 | 55.4° | 173.5° |
| S | N | H1 | H2 | 120.0° | 179.9° |
| H3 | C4 | C3 | H4 | 0.0° | 0.0° |
| H5 | C6 | C7 | H6 | 0.1° | 0.1° |
| H7 | C1 | C | H9 | 59.3° | 180.0° |
| H7 | C1 | C | H10 | 60.7° | 60.0° |
| H7 | C1 | C | H11 | 179.4° | 60.0° |
| H8 | C1 | C | H9 | 59.3° | 60.0° |
| H8 | C1 | C | H10 | 179.4° | 179.9° |
| H8 | C1 | C | H11 | 60.7° | 60.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
