V6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| O07 | C04 | sing | 1.36Å | 1.40Å | |
| O07 | C08 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | O16 | sing | 1.36Å | 1.40Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.52Å | |
| O15 | C14 | doub | 1.22Å | 1.26Å | |
| C14 | O17 | sing | 1.35Å | 1.26Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| O16 | H9 | sing | 0.97Å | 0.95Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C03 | C02 | C01 | 120.0° | 120.1° |
| C03 | C02 | H2 | 120.0° | 119.9° |
| C02 | C03 | H3 | 120.0° | 120.0° |
| C03 | C04 | O07 | 119.9° | 120.0° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C04 | C03 | H3 | 120.0° | 120.0° |
| C02 | C01 | C06 | 119.9° | 120.0° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C01 | C02 | H2 | 120.0° | 119.9° |
| C04 | O07 | C08 | 112.4° | 118.0° |
| O07 | C04 | C05 | 120.0° | 120.0° |
| O07 | C08 | C09 | 118.6° | 119.9° |
| O07 | C08 | C13 | 121.6° | 120.0° |
| C04 | C05 | C06 | 119.8° | 119.9° |
| C04 | C05 | H4 | 120.1° | 120.1° |
| C01 | C06 | C05 | 120.2° | 120.0° |
| C01 | C06 | O16 | 119.9° | 120.1° |
| C06 | C01 | H1 | 120.0° | 120.0° |
| C05 | C06 | O16 | 119.9° | 120.0° |
| C06 | C05 | H4 | 120.1° | 120.1° |
| C06 | O16 | H9 | 109.5° | 114.0° |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C09 | C08 | C13 | 119.8° | 120.2° |
| C08 | C09 | H5 | 120.1° | 120.0° |
| C09 | C10 | C11 | 120.2° | 119.8° |
| C10 | C09 | H5 | 120.1° | 119.9° |
| C09 | C10 | H6 | 119.9° | 120.1° |
| C08 | C13 | C12 | 120.4° | 120.1° |
| C08 | C13 | H8 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C10 | C11 | C14 | 119.5° | 120.1° |
| C11 | C10 | H6 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.5° | 119.9° |
| C13 | C12 | H7 | 120.2° | 120.0° |
| C12 | C13 | H8 | 119.8° | 119.9° |
| C12 | C11 | C14 | 120.2° | 120.1° |
| C11 | C12 | H7 | 120.3° | 120.1° |
| C11 | C14 | O15 | 119.4° | 120.0° |
| C11 | C14 | O17 | 120.1° | 120.0° |
| O15 | C14 | O17 | 120.5° | 120.0° |
| C14 | O17 | H10 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | O07 | 179.8° | 179.9° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C04 | C03 | C02 | C01 | 0.5° | 0.0° |
| C03 | C04 | O07 | C05 | 178.9° | 180.0° |
| C03 | C04 | O07 | C08 | 92.3° | 0.4° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C04 | C03 | C02 | H2 | 179.5° | 180.0° |
| C03 | C04 | C05 | H4 | 178.9° | 179.9° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | O16 | 180.0° | 179.7° |
| C01 | C02 | C03 | H3 | 179.5° | 180.0° |
| O07 | C04 | C05 | C06 | 179.9° | 179.9° |
| C04 | O07 | C08 | C09 | 177.8° | 90.1° |
| C04 | O07 | C08 | C13 | 2.3° | 90.3° |
| O07 | C04 | C03 | H3 | 0.2° | 0.0° |
| O07 | C04 | C05 | H4 | 0.1° | 0.0° |
| C08 | O07 | C04 | C05 | 88.8° | 179.6° |
| O07 | C08 | C09 | C13 | 179.9° | 179.6° |
| O07 | C08 | C09 | C10 | 179.7° | 179.7° |
| O07 | C08 | C13 | C12 | 179.7° | 179.7° |
| O07 | C08 | C09 | H5 | 0.3° | 0.3° |
| O07 | C08 | C13 | H8 | 0.3° | 0.4° |
| C04 | C05 | C06 | C01 | 0.7° | 0.1° |
| C04 | C05 | C06 | H4 | 180.0° | 179.9° |
| C04 | C05 | C06 | O16 | 179.6° | 179.7° |
| C05 | C04 | C03 | H3 | 179.0° | 180.0° |
| C01 | C06 | C05 | O16 | 179.7° | 179.7° |
| C06 | C01 | C02 | H2 | 179.8° | 180.0° |
| C01 | C06 | C05 | H4 | 179.3° | 179.9° |
| C01 | C06 | O16 | H9 | 180.0° | 90.0° |
| C05 | C06 | C01 | H1 | 179.7° | 179.7° |
| C05 | C06 | O16 | H9 | 0.3° | 90.3° |
| O16 | C06 | C01 | H1 | 0.1° | 0.0° |
| O16 | C06 | C05 | H4 | 0.4° | 0.4° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C09 | C08 | C13 | C12 | 0.2° | 0.0° |
| C08 | C09 | C10 | H6 | 179.8° | 179.9° |
| C09 | C08 | C13 | H8 | 179.9° | 180.0° |
| C10 | C09 | C08 | C13 | 0.2° | 0.1° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C09 | C10 | C11 | C14 | 179.9° | 179.9° |
| C08 | C13 | C12 | H8 | 180.0° | 179.9° |
| C08 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C08 | C09 | H5 | 179.8° | 180.0° |
| C08 | C13 | C12 | H7 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | C14 | 179.8° | 180.0° |
| C10 | C11 | C14 | O15 | 13.0° | 0.1° |
| C10 | C11 | C14 | O17 | 166.9° | 180.0° |
| C11 | C10 | C09 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 179.8° | 179.9° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C14 | 180.0° | 179.9° |
| C12 | C11 | C14 | O15 | 167.2° | 180.0° |
| C12 | C11 | C14 | O17 | 12.9° | 0.0° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H8 | 179.9° | 179.9° |
| C11 | C14 | O15 | O17 | 179.9° | 180.0° |
| C14 | C11 | C10 | H6 | 0.1° | 0.0° |
| C14 | C11 | C12 | H7 | 0.0° | 0.0° |
| C11 | C14 | O17 | H10 | 179.9° | 180.0° |
| O15 | C14 | O17 | H10 | 0.0° | 0.0° |
| H1 | C01 | C02 | H2 | 0.2° | 0.3° |
| H2 | C02 | C03 | H3 | 0.5° | 0.0° |
| H5 | C09 | C10 | H6 | 0.2° | 0.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.0° |
