X7K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C06 | doub | 1.21Å | 1.24Å | |
| C06 | C05 | sing | 1.51Å | 1.57Å | |
| C06 | O07 | sing | 1.34Å | 1.25Å | |
| C05 | S04 | sing | 1.81Å | 1.83Å | |
| N03 | C02 | trip | 1.14Å | 1.16Å | |
| S04 | C01 | sing | 1.81Å | 1.84Å | |
| C02 | C01 | sing | 1.47Å | 1.48Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| O07 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C06 | C05 | 116.6° | 120.0° |
| O08 | C06 | O07 | 125.2° | 120.0° |
| C05 | C06 | O07 | 118.2° | 120.0° |
| C06 | C05 | S04 | 108.3° | 109.5° |
| C06 | C05 | H3 | 109.8° | 109.5° |
| C06 | C05 | H4 | 109.8° | 109.5° |
| C06 | O07 | H5 | 109.5° | 117.0° |
| C05 | S04 | C01 | 110.1° | 103.0° |
| S04 | C05 | H3 | 109.8° | 109.5° |
| S04 | C05 | H4 | 109.8° | 109.5° |
| N03 | C02 | C01 | 176.0° | 180.0° |
| S04 | C01 | C02 | 110.7° | 109.5° |
| S04 | C01 | H1 | 109.2° | 109.5° |
| S04 | C01 | H2 | 109.2° | 109.5° |
| C02 | C01 | H1 | 109.2° | 109.5° |
| C02 | C01 | H2 | 109.2° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H3 | C05 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C06 | C05 | O07 | 178.6° | 180.0° |
| O08 | C06 | C05 | S04 | 141.3° | 0.0° |
| O08 | C06 | C05 | H3 | 21.5° | 120.0° |
| O08 | C06 | C05 | H4 | 98.9° | 120.0° |
| O08 | C06 | O07 | H5 | 0.0° | 0.0° |
| C06 | C05 | S04 | H3 | 119.8° | 120.0° |
| C06 | C05 | S04 | H4 | 119.8° | 120.0° |
| C06 | C05 | S04 | C01 | 51.9° | 180.0° |
| C06 | C05 | H3 | H4 | 120.5° | 120.0° |
| C05 | C06 | O07 | H5 | 178.5° | 180.0° |
| O07 | C06 | C05 | S04 | 37.4° | 180.0° |
| O07 | C06 | C05 | H3 | 157.2° | 60.0° |
| O07 | C06 | C05 | H4 | 82.5° | 60.0° |
| C05 | S04 | C01 | C02 | 25.9° | 180.0° |
| C05 | S04 | C01 | H1 | 146.0° | 60.0° |
| C05 | S04 | C01 | H2 | 94.3° | 60.0° |
| S04 | C05 | H3 | H4 | 120.5° | 120.0° |
| N03 | C02 | C01 | S04 | 135.2° | 0.0° |
| N03 | C02 | C01 | H1 | 15.1° | 120.0° |
| N03 | C02 | C01 | H2 | 104.6° | 120.0° |
| S04 | C01 | C02 | H1 | 120.2° | 120.0° |
| S04 | C01 | C02 | H2 | 120.2° | 120.0° |
| S04 | C01 | H1 | H2 | 119.5° | 120.0° |
| C01 | S04 | C05 | H3 | 67.9° | 60.0° |
| C01 | S04 | C05 | H4 | 171.8° | 60.0° |
| C02 | C01 | H1 | H2 | 119.4° | 120.0° |
