ENG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR16 | C15 | sing | 1.89Å | 1.94Å | |
| O08 | C07 | doub | 1.22Å | 1.22Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| O05 | C04 | sing | 1.35Å | 1.36Å | |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.49Å | |
| C07 | C06 | sing | 1.47Å | 1.41Å | |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.35Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C04 | doub | 1.35Å | 1.34Å | |
| C04 | C02 | sing | 1.48Å | 1.56Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.25Å | |
| C02 | O01 | sing | 1.35Å | 1.24Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| O05 | H8 | sing | 0.97Å | 0.95Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR16 | C15 | C14 | 116.2° | 120.0° |
| BR16 | C15 | C09 | 119.5° | 120.1° |
| O08 | C07 | C09 | 118.6° | 120.0° |
| O08 | C07 | C06 | 122.4° | 120.0° |
| C14 | C15 | C09 | 124.3° | 119.9° |
| C15 | C14 | C12 | 117.2° | 120.1° |
| C15 | C14 | H6 | 121.4° | 120.0° |
| C15 | C09 | C07 | 123.3° | 120.1° |
| C15 | C09 | C10 | 116.7° | 119.8° |
| O05 | C04 | C06 | 116.5° | 120.0° |
| O05 | C04 | C02 | 119.4° | 120.0° |
| C04 | O05 | H8 | 109.5° | 114.0° |
| C14 | C12 | O13 | 118.9° | 119.9° |
| C14 | C12 | C11 | 121.0° | 120.2° |
| C12 | C14 | H6 | 121.4° | 119.9° |
| C09 | C07 | C06 | 118.9° | 120.0° |
| C07 | C09 | C10 | 119.9° | 120.1° |
| C07 | C06 | C04 | 120.0° | 120.0° |
| C07 | C06 | H3 | 120.0° | 120.0° |
| C09 | C10 | C11 | 121.4° | 119.9° |
| C09 | C10 | H1 | 119.3° | 120.1° |
| O13 | C12 | C11 | 120.1° | 119.9° |
| C12 | O13 | H9 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H5 | 120.3° | 120.0° |
| C06 | C04 | C02 | 119.9° | 120.0° |
| C04 | C06 | H3 | 120.0° | 120.0° |
| C04 | C02 | O03 | 118.6° | 120.0° |
| C04 | C02 | O01 | 113.7° | 120.0° |
| C11 | C10 | H1 | 119.3° | 120.0° |
| C10 | C11 | H5 | 120.3° | 119.9° |
| O03 | C02 | O01 | 127.8° | 120.0° |
| C02 | O01 | H7 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR16 | C15 | C14 | C09 | 179.1° | 179.2° |
| BR16 | C15 | C14 | C12 | 179.6° | 180.0° |
| BR16 | C15 | C09 | C07 | 2.0° | 0.3° |
| BR16 | C15 | C09 | C10 | 179.8° | 179.7° |
| BR16 | C15 | C14 | H6 | 0.4° | 0.8° |
| O08 | C07 | C09 | C15 | 71.7° | 0.0° |
| O08 | C07 | C09 | C06 | 177.1° | 179.9° |
| O08 | C07 | C09 | C10 | 106.5° | 179.9° |
| O08 | C07 | C06 | C04 | 26.1° | 5.7° |
| O08 | C07 | C06 | H3 | 153.9° | 174.2° |
| C15 | C14 | C12 | H6 | 180.0° | 179.1° |
| C14 | C15 | C09 | C07 | 179.0° | 179.4° |
| C14 | C15 | C09 | C10 | 0.7° | 0.5° |
| C15 | C14 | C12 | O13 | 179.9° | 179.4° |
| C15 | C14 | C12 | C11 | 0.3° | 0.6° |
| C09 | C15 | C14 | C12 | 0.5° | 0.8° |
| C15 | C09 | C07 | C10 | 178.2° | 179.9° |
| C15 | C09 | C07 | C06 | 111.2° | 180.0° |
| C15 | C09 | C10 | C11 | 0.1° | 0.1° |
| C15 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C15 | C14 | H6 | 179.5° | 180.0° |
| O05 | C04 | C06 | C07 | 60.6° | 5.3° |
| O05 | C04 | C06 | C02 | 156.8° | 180.0° |
| O05 | C04 | C02 | O03 | 47.9° | 180.0° |
| O05 | C04 | C02 | O01 | 134.0° | 0.0° |
| O05 | C04 | C06 | H3 | 119.4° | 174.7° |
| C14 | C12 | O13 | C11 | 179.6° | 180.0° |
| C14 | C12 | C11 | C10 | 0.8° | 0.0° |
| C14 | C12 | C11 | H5 | 179.2° | 180.0° |
| C14 | C12 | O13 | H9 | 180.0° | 90.0° |
| C09 | C07 | C06 | C04 | 150.9° | 174.2° |
| C07 | C09 | C10 | C11 | 178.5° | 180.0° |
| C07 | C09 | C10 | H1 | 1.5° | 0.4° |
| C09 | C07 | C06 | H3 | 29.1° | 5.9° |
| C06 | C07 | C09 | C10 | 70.6° | 0.0° |
| C07 | C06 | C04 | H3 | 180.0° | 179.9° |
| C07 | C06 | C04 | C02 | 96.3° | 174.7° |
| C09 | C10 | C11 | C12 | 0.6° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.6° |
| C09 | C10 | C11 | H5 | 179.4° | 179.7° |
| O13 | C12 | C11 | C10 | 179.6° | 180.0° |
| O13 | C12 | C11 | H5 | 0.4° | 0.0° |
| O13 | C12 | C14 | H6 | 0.1° | 0.3° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.4° | 180.0° |
| C11 | C12 | C14 | H6 | 179.7° | 179.7° |
| C11 | C12 | O13 | H9 | 0.4° | 90.0° |
| C06 | C04 | C02 | O03 | 108.3° | 0.1° |
| C06 | C04 | C02 | O01 | 69.8° | 180.0° |
| C06 | C04 | O05 | H8 | 39.9° | 5.6° |
| C04 | C02 | O03 | O01 | 177.9° | 180.0° |
| C02 | C04 | C06 | H3 | 83.8° | 5.4° |
| C04 | C02 | O01 | H7 | 178.0° | 180.0° |
| C02 | C04 | O05 | H8 | 117.0° | 174.4° |
| O03 | C02 | O01 | H7 | 0.0° | 0.0° |
| H1 | C10 | C11 | H5 | 0.6° | 0.1° |
