J5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.31Å | |
| C | C1 | sing | 1.51Å | 1.39Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| N | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.33Å | 1.39Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.79Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.75Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | BR | sing | 1.89Å | 2.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 122.6° | 120.0° |
| O | C1 | N | 113.4° | 120.0° |
| C | C1 | N | 124.0° | 120.0° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | N | C2 | 125.2° | 120.0° |
| C1 | N | H8 | 117.4° | 120.0° |
| N | C2 | C3 | 112.0° | 109.5° |
| N | C2 | H4 | 108.8° | 109.5° |
| N | C2 | H5 | 108.8° | 109.5° |
| C2 | N | H8 | 117.4° | 120.0° |
| C2 | C3 | C4 | 130.6° | 125.2° |
| C2 | C3 | S | 111.0° | 125.2° |
| C3 | C2 | H4 | 108.8° | 109.4° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C4 | C3 | S | 118.3° | 109.6° |
| C3 | C4 | C5 | 105.4° | 114.9° |
| C3 | C4 | H6 | 127.3° | 122.6° |
| C3 | S | C6 | 85.2° | 91.0° |
| C4 | C5 | C6 | 117.4° | 114.9° |
| C4 | C5 | BR | 127.6° | 122.5° |
| C5 | C4 | H6 | 127.3° | 122.5° |
| S | C6 | C5 | 113.6° | 109.6° |
| S | C6 | H7 | 123.2° | 125.2° |
| C6 | C5 | BR | 114.9° | 122.5° |
| C5 | C6 | H7 | 123.2° | 125.3° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 178.0° | 180.0° |
| O | C1 | N | C2 | 8.8° | 0.0° |
| O | C1 | C | H1 | 0.0° | 0.0° |
| O | C1 | C | H2 | 120.0° | 120.0° |
| O | C1 | C | H3 | 120.0° | 120.0° |
| O | C1 | N | H8 | 171.2° | 180.0° |
| C | C1 | N | C2 | 169.4° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | N | H8 | 10.6° | 0.0° |
| C1 | N | C2 | H8 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 165.6° | 180.0° |
| N | C1 | C | H1 | 178.0° | 180.0° |
| N | C1 | C | H2 | 62.0° | 60.0° |
| N | C1 | C | H3 | 58.0° | 60.0° |
| C1 | N | C2 | H4 | 45.2° | 60.0° |
| C1 | N | C2 | H5 | 74.0° | 60.0° |
| N | C2 | C3 | H4 | 120.4° | 120.0° |
| N | C2 | C3 | H5 | 120.4° | 120.1° |
| N | C2 | C3 | C4 | 119.0° | 90.0° |
| N | C2 | C3 | S | 62.3° | 90.3° |
| N | C2 | H4 | H5 | 118.9° | 120.0° |
| C2 | C3 | C4 | S | 178.6° | 179.8° |
| C2 | C3 | C4 | C5 | 177.1° | 180.0° |
| C2 | C3 | S | C6 | 179.0° | 179.9° |
| C3 | C2 | H4 | H5 | 118.8° | 120.0° |
| C2 | C3 | C4 | H6 | 2.9° | 0.1° |
| C3 | C2 | N | H8 | 14.4° | 0.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C4 | C3 | S | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C6 | 2.9° | 0.0° |
| C3 | C4 | C5 | BR | 178.2° | 180.0° |
| C4 | C3 | C2 | H4 | 120.6° | 150.0° |
| C4 | C3 | C2 | H5 | 1.4° | 30.1° |
| S | C3 | C4 | C5 | 1.5° | 0.2° |
| C3 | S | C6 | C5 | 1.8° | 0.2° |
| S | C3 | C2 | H4 | 58.0° | 29.7° |
| S | C3 | C2 | H5 | 177.3° | 149.7° |
| S | C3 | C4 | H6 | 178.5° | 179.8° |
| C3 | S | C6 | H7 | 178.2° | 179.9° |
| C4 | C5 | C6 | S | 3.3° | 0.2° |
| C4 | C5 | C6 | BR | 175.9° | 180.0° |
| C4 | C5 | C6 | H7 | 176.7° | 180.0° |
| S | C6 | C5 | H7 | 180.0° | 179.8° |
| S | C6 | C5 | BR | 179.2° | 179.8° |
| C6 | C5 | C4 | H6 | 177.1° | 180.0° |
| BR | C5 | C4 | H6 | 1.8° | 0.0° |
| BR | C5 | C6 | H7 | 0.9° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | N | H8 | 134.8° | 120.0° |
| H5 | C2 | N | H8 | 106.0° | 120.0° |
