7EQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.41Å | |
| C02 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.36Å | Aromatic |
| C04 | C08 | sing | 1.40Å | 1.35Å | Aromatic |
| C04 | F05 | sing | 1.35Å | 1.30Å | |
| C08 | C09 | sing | 1.47Å | 1.50Å | |
| C09 | S13 | sing | 1.78Å | 1.61Å | |
| C09 | C10 | doub | 1.35Å | 1.53Å | |
| O14 | S13 | doub | 1.42Å | 1.39Å | |
| S13 | C12 | sing | 1.78Å | 1.57Å | |
| C10 | C11 | sing | 1.39Å | 1.65Å | |
| C12 | C11 | doub | 1.35Å | 1.52Å | |
| C12 | C15 | sing | 1.47Å | 1.50Å | |
| C22 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.30Å | |
| C16 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.39Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| O20 | H8 | sing | 0.97Å | 0.95Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C06 | 118.1° | 119.8° |
| O01 | C02 | C03 | 122.6° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C06 | C02 | C03 | 119.2° | 120.3° |
| C02 | C06 | C07 | 120.3° | 120.1° |
| C02 | C06 | H3 | 119.8° | 119.9° |
| C02 | C03 | C04 | 119.4° | 120.1° |
| C02 | C03 | H2 | 120.3° | 119.9° |
| C06 | C07 | C08 | 120.6° | 119.9° |
| C07 | C06 | H3 | 119.8° | 119.9° |
| C06 | C07 | H4 | 119.7° | 120.0° |
| C03 | C04 | C08 | 121.8° | 119.8° |
| C03 | C04 | F05 | 121.1° | 120.1° |
| C04 | C03 | H2 | 120.3° | 120.0° |
| C07 | C08 | C04 | 118.8° | 119.8° |
| C07 | C08 | C09 | 119.5° | 120.1° |
| C08 | C07 | H4 | 119.7° | 120.1° |
| C08 | C04 | F05 | 117.2° | 120.1° |
| C04 | C08 | C09 | 121.7° | 120.1° |
| C08 | C09 | S13 | 127.2° | 127.9° |
| C08 | C09 | C10 | 129.0° | 127.8° |
| S13 | C09 | C10 | 103.8° | 104.3° |
| C09 | S13 | O14 | 123.8° | 103.0° |
| C09 | S13 | C12 | 112.9° | 96.1° |
| C09 | C10 | C11 | 109.0° | 117.6° |
| C09 | C10 | H5 | 125.5° | 121.2° |
| O14 | S13 | C12 | 123.2° | 103.1° |
| S13 | C12 | C11 | 104.9° | 104.3° |
| S13 | C12 | C15 | 121.9° | 127.9° |
| C10 | C11 | C12 | 109.4° | 117.6° |
| C11 | C10 | H5 | 125.5° | 121.2° |
| C10 | C11 | H6 | 125.3° | 121.2° |
| C11 | C12 | C15 | 133.2° | 127.8° |
| C12 | C11 | H6 | 125.3° | 121.2° |
| C12 | C15 | C22 | 116.0° | 120.1° |
| C12 | C15 | C16 | 124.9° | 120.1° |
| C15 | C22 | C21 | 121.3° | 119.9° |
| C22 | C15 | C16 | 119.2° | 119.7° |
| C15 | C22 | H10 | 119.4° | 120.1° |
| C22 | C21 | C19 | 119.2° | 120.2° |
| C22 | C21 | H9 | 120.4° | 119.9° |
| C21 | C22 | H10 | 119.4° | 120.0° |
| C15 | C16 | F17 | 120.6° | 120.1° |
| C15 | C16 | C18 | 119.6° | 119.9° |
| C21 | C19 | C18 | 119.7° | 120.3° |
| C21 | C19 | O20 | 119.2° | 119.9° |
| C19 | C21 | H9 | 120.4° | 119.9° |
| F17 | C16 | C18 | 119.9° | 120.1° |
| C16 | C18 | C19 | 121.1° | 120.1° |
| C16 | C18 | H7 | 119.4° | 120.0° |
| C18 | C19 | O20 | 121.1° | 119.8° |
| C19 | C18 | H7 | 119.5° | 120.0° |
| C19 | O20 | H8 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C06 | C03 | 179.4° | 179.7° |
| O01 | C02 | C06 | C07 | 179.4° | 179.9° |
| O01 | C02 | C03 | C04 | 179.3° | 180.0° |
| O01 | C02 | C03 | H2 | 0.7° | 0.0° |
| O01 | C02 | C06 | H3 | 0.5° | 0.0° |
| C02 | C06 | C07 | H3 | 180.0° | 180.0° |
| C06 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | C06 | C07 | C08 | 0.9° | 0.1° |
| C06 | C02 | O01 | H1 | 180.0° | 90.1° |
| C06 | C02 | C03 | H2 | 179.9° | 179.8° |
| C02 | C06 | C07 | H4 | 179.1° | 180.0° |
| C03 | C02 | C06 | C07 | 0.0° | 0.2° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C08 | 0.7° | 0.0° |
| C02 | C03 | C04 | F05 | 179.5° | 180.0° |
| C03 | C02 | O01 | H1 | 0.6° | 89.7° |
| C03 | C02 | C06 | H3 | 180.0° | 179.7° |
| C06 | C07 | C08 | H4 | 180.0° | 179.9° |
| C06 | C07 | C08 | C04 | 1.6° | 0.4° |
| C06 | C07 | C08 | C09 | 179.1° | 180.0° |
| C03 | C04 | C08 | C07 | 1.5° | 0.3° |
| C03 | C04 | C08 | F05 | 178.9° | 180.0° |
| C03 | C04 | C08 | C09 | 179.0° | 180.0° |
| C07 | C08 | C04 | C09 | 177.5° | 179.7° |
| C07 | C08 | C04 | F05 | 179.6° | 179.7° |
| C07 | C08 | C09 | S13 | 15.2° | 0.3° |
| C07 | C08 | C09 | C10 | 162.7° | 179.4° |
| C08 | C07 | C06 | H3 | 179.1° | 180.0° |
| C04 | C08 | C09 | S13 | 167.3° | 180.0° |
| C04 | C08 | C09 | C10 | 14.7° | 0.3° |
| C08 | C04 | C03 | H2 | 179.3° | 180.0° |
| C04 | C08 | C07 | H4 | 178.4° | 179.7° |
| F05 | C04 | C08 | C09 | 2.1° | 0.0° |
| F05 | C04 | C03 | H2 | 0.5° | 0.0° |
| C08 | C09 | S13 | C10 | 178.4° | 179.8° |
| C08 | C09 | S13 | O14 | 1.3° | 75.1° |
| C08 | C09 | S13 | C12 | 178.4° | 179.9° |
| C08 | C09 | C10 | C11 | 178.0° | 180.0° |
| C09 | C08 | C07 | H4 | 0.9° | 0.0° |
| C08 | C09 | C10 | H5 | 2.0° | 0.0° |
| C09 | S13 | O14 | C12 | 179.7° | 99.6° |
| S13 | C09 | C10 | C11 | 0.3° | 0.2° |
| C09 | S13 | C12 | C11 | 0.4° | 0.3° |
| C09 | S13 | C12 | C15 | 179.3° | 179.9° |
| S13 | C09 | C10 | H5 | 179.7° | 179.8° |
| C10 | C09 | S13 | O14 | 179.7° | 104.6° |
| C10 | C09 | S13 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | H5 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.6° | 0.0° |
| C09 | C10 | C11 | H6 | 179.4° | 180.0° |
| O14 | S13 | C12 | C11 | 179.3° | 104.6° |
| O14 | S13 | C12 | C15 | 0.4° | 75.2° |
| S13 | C12 | C11 | C10 | 0.6° | 0.2° |
| S13 | C12 | C11 | C15 | 178.8° | 179.8° |
| S13 | C12 | C15 | C22 | 20.9° | 0.1° |
| S13 | C12 | C15 | C16 | 159.5° | 179.7° |
| S13 | C12 | C11 | H6 | 179.4° | 179.8° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 179.3° | 180.0° |
| C11 | C12 | C15 | C22 | 157.6° | 179.8° |
| C11 | C12 | C15 | C16 | 21.9° | 0.0° |
| C12 | C11 | C10 | H5 | 179.4° | 180.0° |
| C12 | C15 | C22 | C16 | 179.6° | 179.8° |
| C12 | C15 | C22 | C21 | 179.8° | 179.7° |
| C12 | C15 | C16 | F17 | 0.1° | 0.0° |
| C12 | C15 | C16 | C18 | 179.7° | 180.0° |
| C15 | C12 | C11 | H6 | 0.7° | 0.0° |
| C12 | C15 | C22 | H10 | 0.2° | 0.1° |
| C15 | C22 | C21 | H10 | 180.0° | 179.8° |
| C15 | C22 | C21 | C19 | 0.0° | 0.5° |
| C22 | C15 | C16 | F17 | 179.4° | 179.7° |
| C22 | C15 | C16 | C18 | 0.2° | 0.2° |
| C15 | C22 | C21 | H9 | 179.9° | 179.7° |
| C21 | C22 | C15 | C16 | 0.2° | 0.5° |
| C22 | C21 | C19 | H9 | 180.0° | 179.8° |
| C22 | C21 | C19 | C18 | 0.2° | 0.2° |
| C22 | C21 | C19 | O20 | 179.5° | 179.7° |
| C15 | C16 | F17 | C18 | 179.6° | 179.9° |
| C15 | C16 | C18 | C19 | 0.1° | 0.1° |
| C15 | C16 | C18 | H7 | 179.9° | 180.0° |
| C16 | C15 | C22 | H10 | 179.8° | 179.7° |
| C21 | C19 | C18 | C16 | 0.2° | 0.1° |
| C21 | C19 | C18 | O20 | 179.3° | 179.9° |
| C21 | C19 | C18 | H7 | 179.7° | 180.0° |
| C21 | C19 | O20 | H8 | 180.0° | 89.9° |
| C19 | C21 | C22 | H10 | 180.0° | 179.7° |
| F17 | C16 | C18 | C19 | 179.7° | 180.0° |
| F17 | C16 | C18 | H7 | 0.3° | 0.1° |
| C16 | C18 | C19 | H7 | 180.0° | 179.9° |
| C16 | C18 | C19 | O20 | 179.5° | 180.0° |
| C18 | C19 | O20 | H8 | 0.7° | 90.0° |
| C18 | C19 | C21 | H9 | 179.8° | 180.0° |
| O20 | C19 | C18 | H7 | 0.4° | 0.1° |
| O20 | C19 | C21 | H9 | 0.5° | 0.1° |
| H3 | C06 | C07 | H4 | 0.9° | 0.0° |
| H5 | C10 | C11 | H6 | 0.6° | NaN° |
| H9 | C21 | C22 | H10 | 0.0° | 0.2° |
