A1JBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL12 | C03 | sing | 1.74Å | 1.75Å | |
| S04 | C03 | sing | 1.76Å | 1.63Å | Aromatic |
| S04 | C05 | sing | 1.76Å | 1.64Å | Aromatic |
| C03 | C02 | doub | 1.33Å | 1.44Å | Aromatic |
| C05 | CL11 | sing | 1.74Å | 1.75Å | |
| C05 | C06 | doub | 1.33Å | 1.43Å | Aromatic |
| C02 | C06 | sing | 1.39Å | 1.49Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C06 | S07 | sing | 1.76Å | 1.82Å | |
| S07 | N10 | sing | 1.66Å | 1.70Å | |
| S07 | O09 | doub | 1.42Å | 1.44Å | |
| S07 | O08 | doub | 1.42Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL12 | C03 | S04 | 124.7° | 125.2° |
| CL12 | C03 | C02 | 120.5° | 125.2° |
| C03 | S04 | C05 | 94.5° | 91.0° |
| S04 | C03 | C02 | 114.8° | 109.6° |
| S04 | C05 | CL11 | 126.5° | 125.2° |
| S04 | C05 | C06 | 113.9° | 109.6° |
| C03 | C02 | C06 | 107.5° | 114.9° |
| C03 | C02 | C01 | 128.3° | 122.6° |
| CL11 | C05 | C06 | 119.6° | 125.2° |
| C05 | C06 | C02 | 109.4° | 114.9° |
| C05 | C06 | S07 | 128.0° | 122.6° |
| C06 | C02 | C01 | 124.2° | 122.6° |
| C02 | C06 | S07 | 122.5° | 122.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C06 | S07 | N10 | 107.4° | 107.2° |
| C06 | S07 | O09 | 107.7° | 106.4° |
| C06 | S07 | O08 | 105.2° | 106.4° |
| N10 | S07 | O09 | 111.2° | 106.4° |
| N10 | S07 | O08 | 118.9° | 106.4° |
| S07 | N10 | H4 | 109.5° | 120.0° |
| S07 | N10 | H5 | 109.4° | 120.0° |
| O09 | S07 | O08 | 105.9° | 123.2° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | N10 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL12 | C03 | S04 | C02 | 179.1° | 179.9° |
| CL12 | C03 | S04 | C05 | 179.1° | 179.8° |
| CL12 | C03 | C02 | C06 | 179.9° | 179.9° |
| CL12 | C03 | C02 | C01 | 0.9° | 0.2° |
| C03 | S04 | C05 | CL11 | 179.1° | 179.9° |
| C03 | S04 | C05 | C06 | 1.0° | 0.4° |
| S04 | C03 | C02 | C06 | 0.8° | 0.0° |
| S04 | C03 | C02 | C01 | 180.0° | 179.7° |
| C05 | S04 | C03 | C02 | 0.0° | 0.2° |
| S04 | C05 | CL11 | C06 | 178.0° | 179.5° |
| S04 | C05 | C06 | C02 | 1.5° | 0.5° |
| S04 | C05 | C06 | S07 | 179.6° | 179.6° |
| C03 | C02 | C06 | C05 | 1.4° | 0.3° |
| C03 | C02 | C06 | C01 | 179.2° | 179.7° |
| C03 | C02 | C06 | S07 | 179.6° | 179.7° |
| C03 | C02 | C01 | H1 | 90.5° | 89.7° |
| C03 | C02 | C01 | H2 | 149.5° | 30.3° |
| C03 | C02 | C01 | H3 | 29.5° | 150.3° |
| CL11 | C05 | C06 | C02 | 179.8° | 180.0° |
| CL11 | C05 | C06 | S07 | 2.1° | 0.0° |
| C05 | C06 | C02 | S07 | 178.2° | 179.9° |
| C05 | C06 | C02 | C01 | 179.4° | 180.0° |
| C05 | C06 | S07 | N10 | 12.8° | 90.0° |
| C05 | C06 | S07 | O09 | 107.0° | 156.5° |
| C05 | C06 | S07 | O08 | 140.4° | 23.5° |
| C02 | C06 | S07 | N10 | 165.0° | 90.0° |
| C02 | C06 | S07 | O09 | 75.2° | 23.6° |
| C02 | C06 | S07 | O08 | 37.5° | 156.5° |
| C06 | C02 | C01 | H1 | 90.5° | 90.0° |
| C06 | C02 | C01 | H2 | 29.5° | 150.0° |
| C06 | C02 | C01 | H3 | 149.5° | 30.0° |
| C01 | C02 | C06 | S07 | 1.2° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C06 | S07 | N10 | O09 | 117.5° | 113.6° |
| C06 | S07 | N10 | O08 | 119.1° | 113.5° |
| C06 | S07 | O09 | O08 | 112.1° | 123.0° |
| C06 | S07 | N10 | H4 | 180.0° | 0.0° |
| C06 | S07 | N10 | H5 | 60.0° | 180.0° |
| N10 | S07 | O09 | O08 | 130.5° | 122.9° |
| S07 | N10 | H4 | H5 | 120.0° | 180.0° |
| O09 | S07 | N10 | H4 | 62.5° | 113.6° |
| O09 | S07 | N10 | H5 | 177.5° | 66.4° |
| O08 | S07 | N10 | H4 | 60.9° | 113.5° |
| O08 | S07 | N10 | H5 | 59.1° | 66.5° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
