E9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR16 | C15 | sing | 1.89Å | 1.92Å | |
| O08 | C07 | doub | 1.22Å | 1.17Å | |
| O14 | C13 | sing | 1.36Å | 1.38Å | |
| C15 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| O05 | C04 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.54Å | |
| C07 | C06 | sing | 1.47Å | 1.47Å | |
| C09 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C06 | doub | 1.35Å | 1.39Å | |
| C04 | C02 | sing | 1.48Å | 1.56Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | O01 | sing | 1.35Å | 1.23Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| O05 | H8 | sing | 0.97Å | 0.95Å | |
| O14 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR16 | C15 | C13 | 116.9° | 120.1° |
| BR16 | C15 | C09 | 119.5° | 120.1° |
| O08 | C07 | C09 | 118.0° | 120.0° |
| O08 | C07 | C06 | 122.8° | 120.0° |
| O14 | C13 | C15 | 120.8° | 120.0° |
| O14 | C13 | C12 | 121.0° | 120.0° |
| C13 | O14 | H9 | 109.5° | 114.0° |
| C13 | C15 | C09 | 123.6° | 119.8° |
| C15 | C13 | C12 | 118.2° | 120.0° |
| C15 | C09 | C07 | 120.1° | 120.2° |
| C15 | C09 | C10 | 117.3° | 119.7° |
| O05 | C04 | C06 | 120.3° | 120.0° |
| O05 | C04 | C02 | 117.9° | 120.0° |
| C04 | O05 | H8 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.2° | 120.2° |
| C13 | C12 | H6 | 120.4° | 119.9° |
| C09 | C07 | C06 | 119.2° | 120.0° |
| C07 | C09 | C10 | 122.5° | 120.1° |
| C07 | C06 | C04 | 121.7° | 120.0° |
| C07 | C06 | H3 | 119.1° | 120.0° |
| C09 | C10 | C11 | 119.8° | 119.9° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C12 | C11 | C10 | 121.9° | 120.3° |
| C12 | C11 | H5 | 119.0° | 119.9° |
| C11 | C12 | H6 | 120.4° | 119.9° |
| C06 | C04 | C02 | 119.2° | 120.0° |
| C04 | C06 | H3 | 119.1° | 120.0° |
| C04 | C02 | O03 | 115.4° | 120.0° |
| C04 | C02 | O01 | 117.5° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H5 | 119.1° | 119.8° |
| O03 | C02 | O01 | 127.1° | 120.0° |
| C02 | O01 | H7 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR16 | C15 | C13 | O14 | 2.1° | 0.6° |
| BR16 | C15 | C13 | C09 | 177.6° | 179.1° |
| BR16 | C15 | C13 | C12 | 178.9° | 180.0° |
| BR16 | C15 | C09 | C07 | 2.9° | 0.3° |
| BR16 | C15 | C09 | C10 | 178.6° | 179.7° |
| O08 | C07 | C09 | C15 | 49.7° | 0.0° |
| O08 | C07 | C09 | C06 | 178.6° | 180.0° |
| O08 | C07 | C09 | C10 | 128.7° | 180.0° |
| O08 | C07 | C06 | C04 | 21.6° | 0.0° |
| O08 | C07 | C06 | H3 | 158.4° | 180.0° |
| O14 | C13 | C15 | C12 | 179.0° | 179.4° |
| O14 | C13 | C15 | C09 | 179.7° | 179.7° |
| O14 | C13 | C12 | C11 | 179.9° | 180.0° |
| O14 | C13 | C12 | H6 | 0.1° | 0.6° |
| C13 | C15 | C09 | C07 | 179.5° | 179.4° |
| C13 | C15 | C09 | C10 | 1.1° | 0.6° |
| C15 | C13 | C12 | C11 | 0.9° | 0.6° |
| C15 | C13 | C12 | H6 | 179.1° | 180.0° |
| C15 | C13 | O14 | H9 | 180.0° | 90.6° |
| C09 | C15 | C13 | C12 | 1.3° | 0.9° |
| C15 | C09 | C07 | C10 | 178.4° | 180.0° |
| C15 | C09 | C07 | C06 | 131.7° | 180.0° |
| C15 | C09 | C10 | C11 | 0.4° | 0.0° |
| C15 | C09 | C10 | H1 | 179.6° | 179.7° |
| O05 | C04 | C06 | C07 | 34.3° | 0.0° |
| O05 | C04 | C06 | C02 | 161.4° | 179.9° |
| O05 | C04 | C02 | O03 | 25.0° | 180.0° |
| O05 | C04 | C02 | O01 | 155.5° | 0.1° |
| O05 | C04 | C06 | H3 | 145.6° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H5 | 179.6° | 179.9° |
| C12 | C13 | O14 | H9 | 1.0° | 90.0° |
| C09 | C07 | C06 | C04 | 156.9° | 180.0° |
| C07 | C09 | C10 | C11 | 178.9° | 180.0° |
| C07 | C09 | C10 | H1 | 1.1° | 0.3° |
| C09 | C07 | C06 | H3 | 23.1° | 0.0° |
| C06 | C07 | C09 | C10 | 49.9° | 0.0° |
| C07 | C06 | C04 | H3 | 180.0° | 180.0° |
| C07 | C06 | C04 | C02 | 127.1° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | H5 | 179.9° | 179.6° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C06 | C04 | C02 | O03 | 136.9° | 0.1° |
| C06 | C04 | C02 | O01 | 42.6° | 180.0° |
| C06 | C04 | O05 | H8 | 21.2° | 180.0° |
| C04 | C02 | O03 | O01 | 179.4° | 179.9° |
| C02 | C04 | C06 | H3 | 52.9° | 0.1° |
| C04 | C02 | O01 | H7 | 179.4° | 180.0° |
| C02 | C04 | O05 | H8 | 140.5° | 0.0° |
| C10 | C11 | C12 | H6 | 179.7° | 179.4° |
| O03 | C02 | O01 | H7 | 0.0° | 0.1° |
| H1 | C10 | C11 | H5 | 0.1° | 0.0° |
| H5 | C11 | C12 | H6 | 0.3° | 0.6° |
