A1JBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | S07 | sing | 1.66Å | 0.00Å | |
| C01 | C02 | doub | 1.38Å | 0.00Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 0.00Å | Aromatic |
| S07 | O08 | doub | 1.42Å | 0.00Å | |
| S07 | C06 | sing | 1.76Å | 0.00Å | |
| S07 | O09 | doub | 1.42Å | 0.00Å | |
| C02 | C03 | sing | 1.38Å | 0.00Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 0.00Å | Aromatic |
| C03 | CL12 | sing | 1.74Å | 0.00Å | |
| C03 | C04 | doub | 1.38Å | 0.00Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 0.00Å | Aromatic |
| C04 | CL11 | sing | 1.74Å | 0.00Å | |
| C01 | H1 | sing | 1.08Å | 0.00Å | |
| C02 | H2 | sing | 1.08Å | 0.00Å | |
| C05 | H3 | sing | 1.08Å | 0.00Å | |
| N10 | H4 | sing | 0.97Å | 0.00Å | |
| N10 | H5 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | S07 | O08 | 90.0° | 106.4° |
| N10 | S07 | C06 | 90.0° | 107.2° |
| N10 | S07 | O09 | 90.0° | 106.4° |
| S07 | N10 | H4 | 90.0° | 120.0° |
| S07 | N10 | H5 | 90.0° | 120.0° |
| C02 | C01 | C06 | 90.0° | 120.0° |
| C01 | C02 | C03 | 90.0° | 120.0° |
| C02 | C01 | H1 | 90.0° | 119.9° |
| C01 | C02 | H2 | 90.0° | 120.0° |
| C01 | C06 | S07 | 90.0° | 120.0° |
| C01 | C06 | C05 | 90.0° | 120.1° |
| C06 | C01 | H1 | 90.0° | 120.1° |
| O08 | S07 | C06 | 90.0° | 106.4° |
| O08 | S07 | O09 | 90.0° | 123.1° |
| C06 | S07 | O09 | 90.0° | 106.4° |
| S07 | C06 | C05 | 90.0° | 119.9° |
| C02 | C03 | CL12 | 90.0° | 120.0° |
| C02 | C03 | C04 | 90.0° | 120.0° |
| C03 | C02 | H2 | 90.0° | 120.0° |
| C06 | C05 | C04 | 90.0° | 119.9° |
| C06 | C05 | H3 | 90.0° | 120.0° |
| CL12 | C03 | C04 | 90.0° | 120.0° |
| C03 | C04 | C05 | 90.0° | 120.0° |
| C03 | C04 | CL11 | 90.0° | 120.0° |
| C05 | C04 | CL11 | 90.0° | 120.0° |
| C04 | C05 | H3 | 90.0° | 120.0° |
| H4 | N10 | H5 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | S07 | C06 | C01 | 90.0° | 90.0° |
| N10 | S07 | O08 | C06 | 90.0° | 114.2° |
| N10 | S07 | O08 | O09 | 90.0° | 122.9° |
| N10 | S07 | C06 | O09 | 90.0° | 113.5° |
| N10 | S07 | C06 | C05 | 90.0° | 90.0° |
| S07 | N10 | H4 | H5 | 90.0° | 180.0° |
| C02 | C01 | C06 | H1 | 90.0° | 179.7° |
| C02 | C01 | C06 | S07 | 90.0° | 180.0° |
| C01 | C02 | C03 | H2 | 90.0° | 179.9° |
| C02 | C01 | C06 | C05 | 90.0° | 0.1° |
| C01 | C02 | C03 | CL12 | 90.0° | 180.0° |
| C01 | C02 | C03 | C04 | 90.0° | 0.0° |
| C01 | C06 | S07 | O08 | 90.0° | 156.4° |
| C01 | C06 | S07 | C05 | 90.0° | 180.0° |
| C01 | C06 | S07 | O09 | 90.0° | 23.6° |
| C06 | C01 | C02 | C03 | 90.0° | 0.0° |
| C01 | C06 | C05 | C04 | 90.0° | 0.0° |
| C06 | C01 | C02 | H2 | 90.0° | 180.0° |
| C01 | C06 | C05 | H3 | 90.0° | 179.9° |
| O08 | S07 | C06 | O09 | 90.0° | 132.9° |
| O08 | S07 | C06 | C05 | 90.0° | 23.6° |
| O08 | S07 | N10 | H4 | 90.0° | 156.4° |
| O08 | S07 | N10 | H5 | 90.0° | 23.6° |
| S07 | C06 | C05 | C04 | 90.0° | 180.0° |
| S07 | C06 | C01 | H1 | 90.0° | 0.3° |
| S07 | C06 | C05 | H3 | 90.0° | 0.0° |
| C06 | S07 | N10 | H4 | 90.0° | 90.0° |
| C06 | S07 | N10 | H5 | 90.0° | 90.0° |
| O09 | S07 | C06 | C05 | 90.0° | 156.5° |
| O09 | S07 | N10 | H4 | 90.0° | 23.6° |
| O09 | S07 | N10 | H5 | 90.0° | 156.4° |
| C02 | C03 | CL12 | C04 | 90.0° | 180.0° |
| C02 | C03 | C04 | C05 | 90.0° | 0.0° |
| C02 | C03 | C04 | CL11 | 90.0° | 180.0° |
| C03 | C02 | C01 | H1 | 90.0° | 179.8° |
| C06 | C05 | C04 | C03 | 90.0° | 0.0° |
| C06 | C05 | C04 | H3 | 90.0° | 180.0° |
| C06 | C05 | C04 | CL11 | 90.0° | 180.0° |
| C05 | C06 | C01 | H1 | 90.0° | 179.8° |
| CL12 | C03 | C04 | C05 | 90.0° | 180.0° |
| CL12 | C03 | C04 | CL11 | 90.0° | 0.1° |
| CL12 | C03 | C02 | H2 | 90.0° | 0.0° |
| C03 | C04 | C05 | CL11 | 90.0° | 179.9° |
| C04 | C03 | C02 | H2 | 90.0° | 179.9° |
| C03 | C04 | C05 | H3 | 90.0° | 180.0° |
| CL11 | C04 | C05 | H3 | 90.0° | 0.1° |
| H1 | C01 | C02 | H2 | 90.0° | 0.3° |
