AQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | sing | 1.36Å | 1.41Å | |
| O21 | N19 | sing | 1.22Å | 1.18Å | |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| C15 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N19 | C17 | sing | 1.48Å | 1.44Å | |
| N19 | O20 | doub | 1.22Å | 1.40Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.47Å | 1.53Å | |
| C09 | O10 | doub | 1.22Å | 1.19Å | |
| C09 | C07 | sing | 1.48Å | 1.51Å | |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| F05 | C04 | sing | 1.35Å | 1.34Å | |
| C04 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.35Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| O14 | H7 | sing | 0.97Å | 0.95Å | |
| O16 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C13 | 120.6° | 119.9° |
| O16 | C15 | C17 | 120.3° | 119.9° |
| C15 | O16 | H8 | 109.5° | 114.0° |
| O21 | N19 | C17 | 119.2° | 120.0° |
| O21 | N19 | O20 | 120.8° | 120.0° |
| O14 | C13 | C15 | 119.2° | 120.0° |
| O14 | C13 | C12 | 119.7° | 120.0° |
| C13 | O14 | H7 | 109.5° | 114.0° |
| C13 | C15 | C17 | 119.1° | 120.2° |
| C15 | C13 | C12 | 121.1° | 120.0° |
| C15 | C17 | N19 | 118.2° | 119.9° |
| C15 | C17 | C18 | 120.4° | 120.2° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C13 | C12 | H5 | 119.9° | 120.1° |
| C17 | N19 | O20 | 119.9° | 120.0° |
| N19 | C17 | C18 | 121.4° | 119.9° |
| C17 | C18 | C11 | 120.5° | 120.0° |
| C17 | C18 | H1 | 119.7° | 120.0° |
| C12 | C11 | C18 | 118.6° | 119.8° |
| C12 | C11 | C09 | 118.8° | 120.1° |
| C11 | C12 | H5 | 119.8° | 120.1° |
| C18 | C11 | C09 | 122.5° | 120.1° |
| C11 | C18 | H1 | 119.7° | 120.0° |
| C11 | C09 | O10 | 120.9° | 120.0° |
| C11 | C09 | C07 | 122.9° | 120.0° |
| O10 | C09 | C07 | 116.2° | 120.0° |
| C09 | C07 | C06 | 123.0° | 120.2° |
| C09 | C07 | C08 | 116.6° | 120.1° |
| C07 | C06 | C04 | 116.8° | 119.9° |
| C06 | C07 | C08 | 120.4° | 119.8° |
| C07 | C06 | H3 | 121.6° | 120.0° |
| C06 | C04 | F05 | 118.3° | 119.9° |
| C06 | C04 | C03 | 123.6° | 120.2° |
| C04 | C06 | H3 | 121.6° | 120.1° |
| C07 | C08 | C02 | 119.8° | 119.8° |
| C07 | C08 | H4 | 120.1° | 120.1° |
| F05 | C04 | C03 | 118.0° | 120.0° |
| C04 | C03 | C02 | 118.8° | 120.2° |
| C04 | C03 | H2 | 120.6° | 119.8° |
| C08 | C02 | C03 | 120.6° | 120.1° |
| C08 | C02 | O01 | 118.9° | 119.9° |
| C02 | C08 | H4 | 120.1° | 120.1° |
| C03 | C02 | O01 | 120.5° | 119.9° |
| C02 | C03 | H2 | 120.6° | 120.0° |
| C02 | O01 | H6 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C13 | O14 | 0.7° | 0.3° |
| O16 | C15 | C13 | C17 | 179.6° | 179.9° |
| O16 | C15 | C13 | C12 | 179.5° | 180.0° |
| O16 | C15 | C17 | N19 | 1.6° | 0.0° |
| O16 | C15 | C17 | C18 | 179.5° | 180.0° |
| O21 | N19 | C17 | C15 | 10.3° | 180.0° |
| O21 | N19 | C17 | O20 | 177.7° | 180.0° |
| O21 | N19 | C17 | C18 | 167.6° | 0.1° |
| O14 | C13 | C15 | C12 | 178.8° | 179.7° |
| O14 | C13 | C15 | C17 | 179.7° | 179.7° |
| O14 | C13 | C12 | C11 | 180.0° | 179.7° |
| O14 | C13 | C12 | H5 | 0.0° | 0.3° |
| C13 | C15 | C17 | N19 | 178.8° | 180.0° |
| C13 | C15 | C17 | C18 | 0.9° | 0.1° |
| C15 | C13 | C12 | C11 | 1.2° | 0.0° |
| C15 | C13 | C12 | H5 | 178.8° | 180.0° |
| C15 | C13 | O14 | H7 | 180.0° | 89.7° |
| C13 | C15 | O16 | H8 | 174.4° | 90.0° |
| C17 | C15 | C13 | C12 | 0.9° | 0.0° |
| C15 | C17 | N19 | C18 | 177.8° | 180.0° |
| C15 | C17 | N19 | O20 | 172.1° | 0.0° |
| C15 | C17 | C18 | C11 | 1.2° | 0.1° |
| C15 | C17 | C18 | H1 | 178.8° | 180.0° |
| C17 | C15 | O16 | H8 | 6.0° | 90.1° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C18 | 1.4° | 0.0° |
| C13 | C12 | C11 | C09 | 179.5° | 180.0° |
| C12 | C13 | O14 | H7 | 1.2° | 90.0° |
| N19 | C17 | C18 | C11 | 179.0° | 180.0° |
| N19 | C17 | C18 | H1 | 1.0° | 0.1° |
| O20 | N19 | C17 | C18 | 10.1° | 180.0° |
| C17 | C18 | C11 | C12 | 1.4° | 0.0° |
| C17 | C18 | C11 | H1 | 180.0° | 179.9° |
| C17 | C18 | C11 | C09 | 179.4° | 180.0° |
| C12 | C11 | C18 | C09 | 178.0° | 180.0° |
| C12 | C11 | C09 | O10 | 24.3° | 172.2° |
| C12 | C11 | C09 | C07 | 157.8° | 7.8° |
| C12 | C11 | C18 | H1 | 178.6° | 179.9° |
| C18 | C11 | C09 | O10 | 153.7° | 7.8° |
| C18 | C11 | C09 | C07 | 24.2° | 172.2° |
| C18 | C11 | C12 | H5 | 178.5° | 180.0° |
| C11 | C09 | O10 | C07 | 178.1° | 180.0° |
| C11 | C09 | C07 | C06 | 28.4° | 145.7° |
| C11 | C09 | C07 | C08 | 153.9° | 34.0° |
| C09 | C11 | C18 | H1 | 0.6° | 0.1° |
| C09 | C11 | C12 | H5 | 0.5° | 0.0° |
| O10 | C09 | C07 | C06 | 153.6° | 34.3° |
| O10 | C09 | C07 | C08 | 24.1° | 146.0° |
| C09 | C07 | C06 | C08 | 177.6° | 179.7° |
| C09 | C07 | C06 | C04 | 180.0° | 180.0° |
| C09 | C07 | C08 | C02 | 179.4° | 179.7° |
| C09 | C07 | C06 | H3 | 0.0° | 0.3° |
| C09 | C07 | C08 | H4 | 0.6° | 0.3° |
| C07 | C06 | C04 | H3 | 180.0° | 179.7° |
| C07 | C06 | C04 | F05 | 178.0° | 180.0° |
| C07 | C06 | C04 | C03 | 0.4° | 0.0° |
| C06 | C07 | C08 | C02 | 1.6° | 0.6° |
| C06 | C07 | C08 | H4 | 178.4° | 179.9° |
| C04 | C06 | C07 | C08 | 2.4° | 0.3° |
| C06 | C04 | F05 | C03 | 178.5° | 180.0° |
| C06 | C04 | C03 | C02 | 2.5° | 0.0° |
| C06 | C04 | C03 | H2 | 177.5° | 180.0° |
| C07 | C08 | C02 | H4 | 180.0° | 179.3° |
| C07 | C08 | C02 | C03 | 1.3° | 0.6° |
| C07 | C08 | C02 | O01 | 178.9° | 179.7° |
| C08 | C07 | C06 | H3 | 177.6° | 180.0° |
| F05 | C04 | C03 | C02 | 179.2° | 180.0° |
| F05 | C04 | C03 | H2 | 0.8° | 0.0° |
| F05 | C04 | C06 | H3 | 2.0° | 0.3° |
| C04 | C03 | C02 | C08 | 3.3° | 0.3° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.2° | 180.0° |
| C03 | C04 | C06 | H3 | 179.6° | 179.7° |
| C08 | C02 | C03 | O01 | 177.6° | 179.7° |
| C08 | C02 | C03 | H2 | 176.7° | 179.7° |
| C08 | C02 | O01 | H6 | 180.0° | 90.3° |
| C03 | C02 | C08 | H4 | 178.7° | 179.9° |
| C03 | C02 | O01 | H6 | 2.4° | 90.0° |
| O01 | C02 | C03 | H2 | 0.8° | 0.0° |
| O01 | C02 | C08 | H4 | 1.1° | 0.4° |
