HCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | B08 | sing | 1.37Å | 1.67Å | |
| O09 | B08 | sing | 1.37Å | 1.67Å | |
| B08 | O11 | sing | 1.37Å | 1.67Å | |
| B08 | C07 | sing | 1.56Å | 1.67Å | |
| C12 | C07 | doub | 1.32Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.45Å | 1.60Å | Aromatic |
| C07 | S06 | sing | 1.75Å | 1.56Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.54Å | Aromatic |
| C13 | C05 | sing | 1.40Å | 1.46Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.52Å | Aromatic |
| S06 | C05 | sing | 1.76Å | 1.56Å | Aromatic |
| C05 | C01 | doub | 1.41Å | 1.54Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.51Å | Aromatic |
| C01 | C16 | sing | 1.39Å | 1.52Å | Aromatic |
| C01 | C02 | sing | 1.47Å | 1.53Å | |
| O04 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O09 | H2 | sing | 0.97Å | 0.95Å | |
| O10 | H3 | sing | 0.97Å | 0.95Å | |
| O11 | H4 | sing | 0.97Å | 0.95Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | B08 | O09 | 109.4° | 109.5° |
| O10 | B08 | O11 | 109.5° | 109.5° |
| O10 | B08 | C07 | 109.5° | 109.5° |
| B08 | O10 | H3 | 109.5° | 114.0° |
| O09 | B08 | O11 | 109.4° | 109.5° |
| O09 | B08 | C07 | 109.5° | 109.5° |
| B08 | O09 | H2 | 109.5° | 114.0° |
| O11 | B08 | C07 | 109.5° | 109.5° |
| B08 | O11 | H4 | 109.5° | 114.1° |
| B08 | C07 | C12 | 126.0° | 124.3° |
| B08 | C07 | S06 | 126.1° | 124.3° |
| C07 | C12 | C13 | 108.3° | 115.0° |
| C12 | C07 | S06 | 107.9° | 111.4° |
| C07 | C12 | H5 | 125.8° | 122.6° |
| C12 | C13 | C14 | 131.4° | 129.4° |
| C12 | C13 | C05 | 108.4° | 111.8° |
| C13 | C12 | H5 | 125.9° | 122.5° |
| C07 | S06 | C05 | 107.5° | 92.2° |
| C14 | C13 | C05 | 120.2° | 118.9° |
| C13 | C14 | C15 | 120.1° | 120.8° |
| C13 | C14 | H6 | 119.9° | 119.6° |
| C13 | C05 | S06 | 107.9° | 109.7° |
| C13 | C05 | C01 | 120.2° | 119.7° |
| C14 | C15 | C16 | 119.7° | 120.6° |
| C15 | C14 | H6 | 120.0° | 119.6° |
| C14 | C15 | H7 | 120.1° | 119.7° |
| S06 | C05 | C01 | 131.9° | 130.6° |
| C05 | C01 | C16 | 120.1° | 120.0° |
| C05 | C01 | C02 | 119.9° | 120.0° |
| C15 | C16 | C01 | 119.7° | 120.0° |
| C16 | C15 | H7 | 120.2° | 119.6° |
| C15 | C16 | H8 | 120.2° | 120.0° |
| C16 | C01 | C02 | 120.0° | 120.0° |
| C01 | C16 | H8 | 120.2° | 120.1° |
| C01 | C02 | O04 | 120.0° | 120.0° |
| C01 | C02 | O03 | 120.0° | 120.0° |
| O04 | C02 | O03 | 120.0° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | B08 | O09 | O11 | 120.0° | 120.0° |
| O10 | B08 | O09 | C07 | 120.0° | 120.0° |
| O10 | B08 | O11 | C07 | 120.1° | 120.0° |
| O10 | B08 | C07 | C12 | 18.8° | 60.0° |
| O10 | B08 | C07 | S06 | 161.1° | 120.0° |
| O10 | B08 | O09 | H2 | 180.0° | 60.0° |
| O10 | B08 | O11 | H4 | 180.0° | 180.0° |
| O09 | B08 | O11 | C07 | 120.0° | 120.0° |
| O09 | B08 | C07 | C12 | 101.1° | 60.0° |
| O09 | B08 | C07 | S06 | 78.9° | 120.0° |
| O09 | B08 | O10 | H3 | 180.0° | 60.0° |
| O09 | B08 | O11 | H4 | 60.1° | 60.0° |
| O11 | B08 | C07 | C12 | 139.0° | 180.0° |
| O11 | B08 | C07 | S06 | 41.0° | 0.0° |
| O11 | B08 | O09 | H2 | 60.0° | 60.0° |
| O11 | B08 | O10 | H3 | 60.0° | 180.0° |
| B08 | C07 | C12 | S06 | 180.0° | 180.0° |
| B08 | C07 | C12 | C13 | 180.0° | 180.0° |
| B08 | C07 | S06 | C05 | 180.0° | 180.0° |
| C07 | B08 | O09 | H2 | 60.0° | 180.0° |
| C07 | B08 | O10 | H3 | 60.1° | 60.0° |
| C07 | B08 | O11 | H4 | 59.9° | 60.0° |
| B08 | C07 | C12 | H5 | 0.0° | 0.0° |
| C07 | C12 | C13 | H5 | 180.0° | 180.0° |
| C07 | C12 | C13 | C14 | 179.9° | 180.0° |
| C07 | C12 | C13 | C05 | 0.1° | 0.0° |
| C12 | C07 | S06 | C05 | 0.0° | 0.0° |
| C13 | C12 | C07 | S06 | 0.0° | 0.0° |
| C12 | C13 | C14 | C05 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 180.0° | 180.0° |
| C12 | C13 | C05 | S06 | 0.1° | 0.0° |
| C12 | C13 | C05 | C01 | 180.0° | 179.9° |
| C12 | C13 | C14 | H6 | 0.0° | 0.0° |
| C07 | S06 | C05 | C13 | 0.0° | 0.0° |
| C07 | S06 | C05 | C01 | 180.0° | 179.9° |
| S06 | C07 | C12 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C05 | S06 | 179.9° | 179.9° |
| C14 | C13 | C05 | C01 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H5 | 0.1° | 0.0° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C05 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C05 | S06 | C01 | 179.9° | 179.9° |
| C13 | C05 | C01 | C16 | 0.1° | 0.1° |
| C13 | C05 | C01 | C02 | 180.0° | 179.8° |
| C05 | C13 | C12 | H5 | 179.9° | 180.0° |
| C05 | C13 | C14 | H6 | 179.9° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | C01 | 0.1° | 0.1° |
| C14 | C15 | C16 | H8 | 179.9° | 179.7° |
| S06 | C05 | C01 | C16 | 180.0° | 179.9° |
| S06 | C05 | C01 | C02 | 0.1° | 0.4° |
| C05 | C01 | C16 | C15 | 0.1° | 0.0° |
| C05 | C01 | C16 | C02 | 179.9° | 179.7° |
| C05 | C01 | C02 | O04 | 9.7° | 0.3° |
| C05 | C01 | C02 | O03 | 170.2° | 179.7° |
| C05 | C01 | C16 | H8 | 179.9° | 179.7° |
| C15 | C16 | C01 | H8 | 180.0° | 179.7° |
| C15 | C16 | C01 | C02 | 180.0° | 179.7° |
| C16 | C15 | C14 | H6 | 179.9° | 179.9° |
| C16 | C01 | C02 | O04 | 170.2° | 180.0° |
| C16 | C01 | C02 | O03 | 9.9° | 0.0° |
| C01 | C16 | C15 | H7 | 179.9° | 180.0° |
| C01 | C02 | O04 | O03 | 179.9° | 180.0° |
| C01 | C02 | O03 | H1 | 179.9° | 180.0° |
| C02 | C01 | C16 | H8 | 0.0° | 0.0° |
| O04 | C02 | O03 | H1 | 0.0° | 0.0° |
| H6 | C14 | C15 | H7 | 0.1° | 0.0° |
| H7 | C15 | C16 | H8 | 0.1° | 0.4° |
