QAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | sing | 1.36Å | 1.40Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.82Å | |
| O04 | S02 | doub | 1.42Å | 1.47Å | |
| S02 | O03 | doub | 1.42Å | 1.46Å | |
| S02 | N01 | sing | 1.66Å | 1.71Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| O10 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | C08 | 120.4° | 120.0° |
| O10 | C09 | C11 | 119.7° | 120.1° |
| C09 | O10 | H7 | 109.5° | 114.0° |
| C08 | C09 | C11 | 119.9° | 119.9° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C09 | C08 | H3 | 120.0° | 120.0° |
| C09 | C11 | C05 | 120.0° | 119.9° |
| C09 | C11 | H4 | 120.0° | 120.0° |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C08 | C07 | H2 | 120.0° | 120.0° |
| C07 | C08 | H3 | 119.9° | 120.0° |
| C11 | C05 | C06 | 120.2° | 120.1° |
| C11 | C05 | S02 | 119.5° | 120.0° |
| C05 | C11 | H4 | 120.0° | 120.1° |
| C07 | C06 | C05 | 119.9° | 120.1° |
| C07 | C06 | H1 | 120.1° | 119.9° |
| C06 | C07 | H2 | 120.1° | 120.0° |
| C06 | C05 | S02 | 120.3° | 119.9° |
| C05 | C06 | H1 | 120.1° | 120.0° |
| C05 | S02 | O04 | 110.6° | 106.4° |
| C05 | S02 | O03 | 111.3° | 106.4° |
| C05 | S02 | N01 | 110.2° | 107.2° |
| O04 | S02 | O03 | 101.8° | 123.2° |
| O04 | S02 | N01 | 111.8° | 106.4° |
| O03 | S02 | N01 | 110.9° | 106.4° |
| S02 | N01 | H5 | 109.5° | 120.0° |
| S02 | N01 | H6 | 109.5° | 120.0° |
| H5 | N01 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | C08 | C11 | 180.0° | 179.8° |
| O10 | C09 | C08 | C07 | 180.0° | 179.9° |
| O10 | C09 | C11 | C05 | 179.9° | 179.6° |
| O10 | C09 | C08 | H3 | 0.0° | 0.0° |
| O10 | C09 | C11 | H4 | 0.1° | 0.1° |
| C09 | C08 | C07 | H3 | 180.0° | 180.0° |
| C08 | C09 | C11 | C05 | 0.1° | 0.5° |
| C09 | C08 | C07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C07 | H2 | 179.9° | 180.0° |
| C08 | C09 | C11 | H4 | 179.9° | 180.0° |
| C08 | C09 | O10 | H7 | 180.0° | 90.0° |
| C11 | C09 | C08 | C07 | 0.0° | 0.2° |
| C09 | C11 | C05 | H4 | 180.0° | 179.5° |
| C09 | C11 | C05 | C06 | 0.1° | 0.6° |
| C09 | C11 | C05 | S02 | 180.0° | 179.8° |
| C11 | C09 | C08 | H3 | 180.0° | 179.8° |
| C11 | C09 | O10 | H7 | 0.1° | 89.8° |
| C08 | C07 | C06 | H2 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.2° | 0.1° |
| C08 | C07 | C06 | H1 | 179.9° | 179.9° |
| C11 | C05 | C06 | C07 | 0.1° | 0.3° |
| C11 | C05 | C06 | S02 | 180.0° | 179.7° |
| C11 | C05 | S02 | O04 | 61.9° | 156.2° |
| C11 | C05 | S02 | O03 | 174.3° | 23.2° |
| C11 | C05 | S02 | N01 | 62.3° | 90.3° |
| C11 | C05 | C06 | H1 | 180.0° | 179.8° |
| C07 | C06 | C05 | H1 | 180.0° | 179.9° |
| C07 | C06 | C05 | S02 | 179.9° | 180.0° |
| C06 | C07 | C08 | H3 | 179.9° | 180.0° |
| C06 | C05 | S02 | O04 | 118.1° | 23.5° |
| C06 | C05 | S02 | O03 | 5.7° | 156.5° |
| C06 | C05 | S02 | N01 | 117.7° | 90.0° |
| C05 | C06 | C07 | H2 | 179.9° | 180.0° |
| C06 | C05 | C11 | H4 | 179.9° | 179.9° |
| C05 | S02 | O04 | O03 | 118.4° | 122.9° |
| C05 | S02 | O04 | N01 | 123.2° | 114.1° |
| C05 | S02 | O03 | N01 | 123.0° | 114.0° |
| S02 | C05 | C06 | H1 | 0.1° | 0.1° |
| S02 | C05 | C11 | H4 | 0.0° | 0.2° |
| C05 | S02 | N01 | H5 | 180.0° | 0.0° |
| C05 | S02 | N01 | H6 | 60.0° | 179.9° |
| O04 | S02 | O03 | N01 | 119.1° | 123.0° |
| O04 | S02 | N01 | H5 | 56.5° | 113.5° |
| O04 | S02 | N01 | H6 | 63.5° | 66.5° |
| O03 | S02 | N01 | H5 | 56.3° | 113.5° |
| O03 | S02 | N01 | H6 | 176.3° | 66.5° |
| S02 | N01 | H5 | H6 | 120.0° | 179.9° |
| H1 | C06 | C07 | H2 | 0.1° | 0.1° |
| H2 | C07 | C08 | H3 | 0.1° | 0.1° |
