1U1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | S10 | sing | 1.66Å | 1.67Å | |
| O11 | S10 | doub | 1.42Å | 1.43Å | |
| O12 | S10 | doub | 1.42Å | 1.42Å | |
| S10 | C02 | sing | 1.76Å | 1.66Å | |
| O09 | C07 | doub | 1.22Å | 1.23Å | |
| C02 | C03 | doub | 1.37Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.37Å | 1.44Å | Aromatic |
| C07 | C03 | sing | 1.46Å | 1.59Å | |
| C07 | O08 | sing | 1.35Å | 1.25Å | |
| C03 | S04 | sing | 1.76Å | 1.71Å | Aromatic |
| C01 | C05 | doub | 1.34Å | 1.35Å | Aromatic |
| C05 | S04 | sing | 1.71Å | 1.72Å | Aromatic |
| C05 | CL6 | sing | 1.74Å | 1.69Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| O08 | H2 | sing | 0.97Å | 0.95Å | |
| N13 | H3 | sing | 0.97Å | 1.00Å | |
| N13 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | S10 | O11 | 102.9° | 106.4° |
| N13 | S10 | O12 | 109.0° | 106.4° |
| N13 | S10 | C02 | 107.2° | 107.2° |
| S10 | N13 | H3 | 109.5° | 120.0° |
| S10 | N13 | H4 | 109.5° | 120.0° |
| O11 | S10 | O12 | 117.2° | 123.1° |
| O11 | S10 | C02 | 108.8° | 106.4° |
| O12 | S10 | C02 | 111.0° | 106.4° |
| S10 | C02 | C03 | 128.4° | 123.3° |
| S10 | C02 | C01 | 122.3° | 123.3° |
| O09 | C07 | C03 | 118.8° | 120.0° |
| O09 | C07 | O08 | 129.0° | 120.0° |
| C03 | C02 | C01 | 109.2° | 113.3° |
| C02 | C03 | C07 | 128.9° | 125.5° |
| C02 | C03 | S04 | 112.8° | 109.1° |
| C02 | C01 | C05 | 115.1° | 115.1° |
| C02 | C01 | H1 | 122.4° | 122.5° |
| C03 | C07 | O08 | 111.8° | 120.0° |
| C07 | C03 | S04 | 118.1° | 125.4° |
| C07 | O08 | H2 | 109.5° | 113.9° |
| C03 | S04 | C05 | 92.0° | 91.6° |
| C01 | C05 | S04 | 110.8° | 110.9° |
| C01 | C05 | CL6 | 130.3° | 124.6° |
| C05 | C01 | H1 | 122.5° | 122.5° |
| S04 | C05 | CL6 | 118.9° | 124.5° |
| H3 | N13 | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | S10 | O11 | O12 | 119.6° | 123.0° |
| N13 | S10 | O11 | C02 | 113.5° | 114.1° |
| N13 | S10 | O12 | C02 | 117.9° | 114.1° |
| N13 | S10 | C02 | C03 | 70.4° | 65.0° |
| N13 | S10 | C02 | C01 | 112.1° | 115.1° |
| S10 | N13 | H3 | H4 | 120.0° | 179.9° |
| O11 | S10 | O12 | C02 | 125.9° | 122.9° |
| O11 | S10 | C02 | C03 | 179.0° | 48.6° |
| O11 | S10 | C02 | C01 | 1.5° | 131.4° |
| O11 | S10 | N13 | H3 | 180.0° | 113.6° |
| O11 | S10 | N13 | H4 | 60.0° | 66.5° |
| O12 | S10 | C02 | C03 | 48.6° | 178.6° |
| O12 | S10 | C02 | C01 | 128.9° | 1.5° |
| O12 | S10 | N13 | H3 | 54.9° | 113.5° |
| O12 | S10 | N13 | H4 | 65.1° | 66.4° |
| S10 | C02 | C03 | C01 | 177.8° | 179.9° |
| S10 | C02 | C03 | C07 | 6.4° | 0.0° |
| S10 | C02 | C03 | S04 | 177.8° | 180.0° |
| S10 | C02 | C01 | C05 | 178.2° | 180.0° |
| S10 | C02 | C01 | H1 | 1.9° | 0.4° |
| C02 | S10 | N13 | H3 | 65.3° | 0.0° |
| C02 | S10 | N13 | H4 | 174.7° | 179.9° |
| O09 | C07 | C03 | C02 | 8.9° | 0.0° |
| O09 | C07 | C03 | O08 | 173.6° | 180.0° |
| O09 | C07 | C03 | S04 | 166.7° | 179.9° |
| O09 | C07 | O08 | H2 | 0.0° | 0.0° |
| C02 | C03 | C07 | S04 | 175.6° | 179.9° |
| C02 | C03 | C07 | O08 | 164.7° | 180.0° |
| C03 | C02 | C01 | C05 | 0.2° | 0.1° |
| C02 | C03 | S04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C01 | C02 | C03 | C07 | 175.8° | 179.9° |
| C01 | C02 | C03 | S04 | 0.0° | 0.0° |
| C02 | C01 | C05 | H1 | 180.0° | 179.6° |
| C02 | C01 | C05 | S04 | 0.3° | 0.1° |
| C02 | C01 | C05 | CL6 | 179.4° | 179.7° |
| C07 | C03 | S04 | C05 | 176.2° | 180.0° |
| C03 | C07 | O08 | H2 | 172.7° | 180.0° |
| O08 | C07 | C03 | S04 | 19.8° | 0.1° |
| C03 | S04 | C05 | C01 | 0.2° | 0.1° |
| C03 | S04 | C05 | CL6 | 179.5° | 179.7° |
| C01 | C05 | S04 | CL6 | 179.7° | 179.8° |
| S04 | C05 | C01 | H1 | 179.8° | 179.7° |
| CL6 | C05 | C01 | H1 | 0.6° | 0.1° |
