A1JBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | S06 | sing | 1.66Å | 1.72Å | |
| O07 | S06 | doub | 1.42Å | 1.46Å | |
| O08 | S06 | doub | 1.42Å | 1.48Å | |
| S06 | C05 | sing | 1.76Å | 1.82Å | |
| C05 | C01 | sing | 1.38Å | 1.52Å | Aromatic |
| C05 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
| C01 | C02 | doub | 1.33Å | 1.44Å | Aromatic |
| C04 | S03 | sing | 1.76Å | 1.60Å | Aromatic |
| C02 | S03 | sing | 1.76Å | 1.62Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å | |
| N09 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | S06 | O07 | 110.9° | 106.4° |
| N09 | S06 | O08 | 112.8° | 106.4° |
| N09 | S06 | C05 | 112.8° | 107.2° |
| S06 | N09 | H4 | 109.5° | 120.0° |
| S06 | N09 | H5 | 109.5° | 120.0° |
| O07 | S06 | O08 | 104.3° | 123.2° |
| O07 | S06 | C05 | 108.4° | 106.4° |
| O08 | S06 | C05 | 107.1° | 106.4° |
| S06 | C05 | C01 | 126.4° | 122.5° |
| S06 | C05 | C04 | 121.7° | 122.5° |
| C01 | C05 | C04 | 111.9° | 115.0° |
| C05 | C01 | C02 | 109.6° | 114.9° |
| C05 | C01 | H1 | 125.2° | 122.6° |
| C05 | C04 | S03 | 107.3° | 109.6° |
| C05 | C04 | H3 | 126.4° | 125.2° |
| C01 | C02 | S03 | 107.5° | 109.6° |
| C02 | C01 | H1 | 125.2° | 122.5° |
| C01 | C02 | H2 | 126.2° | 125.2° |
| C04 | S03 | C02 | 103.8° | 91.0° |
| S03 | C04 | H3 | 126.4° | 125.2° |
| S03 | C02 | H2 | 126.3° | 125.2° |
| H4 | N09 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | S06 | O07 | O08 | 121.7° | 123.0° |
| N09 | S06 | O07 | C05 | 124.4° | 114.0° |
| N09 | S06 | O08 | C05 | 124.8° | 114.1° |
| N09 | S06 | C05 | C01 | 56.9° | 90.0° |
| N09 | S06 | C05 | C04 | 124.4° | 90.0° |
| S06 | N09 | H4 | H5 | 120.0° | 180.0° |
| O07 | S06 | O08 | C05 | 114.8° | 123.0° |
| O07 | S06 | C05 | C01 | 66.3° | 156.5° |
| O07 | S06 | C05 | C04 | 112.4° | 23.5° |
| O07 | S06 | N09 | H4 | 180.0° | 156.5° |
| O07 | S06 | N09 | H5 | 60.0° | 23.5° |
| O08 | S06 | C05 | C01 | 178.4° | 23.5° |
| O08 | S06 | C05 | C04 | 0.4° | 156.4° |
| O08 | S06 | N09 | H4 | 63.4° | 23.5° |
| O08 | S06 | N09 | H5 | 176.6° | 156.5° |
| S06 | C05 | C01 | C04 | 178.9° | 179.9° |
| S06 | C05 | C01 | C02 | 179.5° | 180.0° |
| S06 | C05 | C04 | S03 | 180.0° | 179.8° |
| S06 | C05 | C01 | H1 | 0.5° | 0.2° |
| S06 | C05 | C04 | H3 | 0.1° | 0.1° |
| C05 | S06 | N09 | H4 | 58.2° | 90.0° |
| C05 | S06 | N09 | H5 | 61.8° | 90.0° |
| C05 | C01 | C02 | H1 | 180.0° | 179.8° |
| C01 | C05 | C04 | S03 | 1.1° | 0.2° |
| C05 | C01 | C02 | S03 | 0.1° | 0.2° |
| C05 | C01 | C02 | H2 | 179.9° | 179.8° |
| C01 | C05 | C04 | H3 | 178.9° | 180.0° |
| C04 | C05 | C01 | C02 | 0.6° | 0.0° |
| C05 | C04 | S03 | H3 | 180.0° | 179.7° |
| C05 | C04 | S03 | C02 | 1.1° | 0.3° |
| C04 | C05 | C01 | H1 | 179.4° | 179.7° |
| C01 | C02 | S03 | C04 | 0.7° | 0.3° |
| C01 | C02 | S03 | H2 | 180.0° | 180.0° |
| C04 | S03 | C02 | H2 | 179.3° | 179.7° |
| S03 | C02 | C01 | H1 | 179.9° | 180.0° |
| C02 | S03 | C04 | H3 | 178.9° | 179.9° |
| H1 | C01 | C02 | H2 | 0.1° | 0.1° |
