X79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C06 | doub | 1.21Å | 1.25Å | |
| C06 | C05 | sing | 1.51Å | 1.57Å | |
| C06 | O07 | sing | 1.34Å | 1.24Å | |
| C05 | S04 | sing | 1.81Å | 1.88Å | |
| S04 | C03 | sing | 1.81Å | 1.87Å | |
| C01 | C02 | trip | 1.17Å | 1.18Å | |
| C02 | C03 | sing | 1.47Å | 1.42Å | |
| C01 | H1 | sing | 1.05Å | 1.06Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| O07 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C06 | C05 | 116.9° | 120.0° |
| O08 | C06 | O07 | 126.7° | 120.0° |
| C05 | C06 | O07 | 116.4° | 120.0° |
| C06 | C05 | S04 | 111.9° | 109.5° |
| C06 | C05 | H4 | 108.9° | 109.5° |
| C06 | C05 | H5 | 108.9° | 109.5° |
| C06 | O07 | H6 | 109.5° | 117.0° |
| C05 | S04 | C03 | 111.5° | 103.0° |
| S04 | C05 | H4 | 108.9° | 109.5° |
| S04 | C05 | H5 | 108.8° | 109.5° |
| S04 | C03 | C02 | 108.2° | 109.5° |
| S04 | C03 | H2 | 109.8° | 109.5° |
| S04 | C03 | H3 | 109.8° | 109.5° |
| C01 | C02 | C03 | 178.8° | 180.0° |
| C02 | C01 | H1 | 180.0° | 180.0° |
| C02 | C03 | H2 | 109.8° | 109.4° |
| C02 | C03 | H3 | 109.8° | 109.4° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C06 | C05 | O07 | 178.3° | 180.0° |
| O08 | C06 | C05 | S04 | 148.7° | 0.0° |
| O08 | C06 | C05 | H4 | 28.3° | 120.0° |
| O08 | C06 | C05 | H5 | 91.0° | 120.0° |
| O08 | C06 | O07 | H6 | 0.0° | 0.0° |
| C06 | C05 | S04 | H4 | 120.4° | 120.0° |
| C06 | C05 | S04 | H5 | 120.4° | 120.0° |
| C06 | C05 | S04 | C03 | 51.3° | 180.0° |
| C06 | C05 | H4 | H5 | 118.9° | 120.0° |
| C05 | C06 | O07 | H6 | 178.1° | 180.0° |
| O07 | C06 | C05 | S04 | 29.6° | 180.0° |
| O07 | C06 | C05 | H4 | 150.0° | 60.0° |
| O07 | C06 | C05 | H5 | 90.7° | 60.0° |
| C05 | S04 | C03 | C02 | 19.4° | 180.0° |
| C05 | S04 | C03 | H2 | 139.2° | 60.0° |
| C05 | S04 | C03 | H3 | 100.5° | 60.0° |
| S04 | C05 | H4 | H5 | 118.8° | 120.0° |
| S04 | C03 | C02 | C01 | 62.9° | 0.0° |
| S04 | C03 | C02 | H2 | 119.8° | 120.0° |
| S04 | C03 | C02 | H3 | 119.8° | 120.0° |
| S04 | C03 | H2 | H3 | 120.6° | 120.0° |
| C03 | S04 | C05 | H4 | 69.1° | 60.0° |
| C03 | S04 | C05 | H5 | 171.6° | 60.0° |
| C01 | C02 | C03 | H2 | 177.4° | 120.0° |
| C01 | C02 | C03 | H3 | 57.0° | 120.0° |
| C03 | C02 | C01 | H1 | 38.4° | 0.0° |
| C02 | C03 | H2 | H3 | 120.6° | 119.9° |
