043
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| C04 | C02 | sing | 1.49Å | 1.47Å | |
| C02 | O03 | sing | 1.35Å | 1.24Å | |
| O03 | HO03 | sing | 0.97Å | 0.95Å | |
| O05 | C04 | doub | 1.21Å | 1.21Å | |
| C04 | C06 | sing | 1.51Å | 1.54Å | |
| C07 | C06 | sing | 1.51Å | 1.33Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| O08 | C07 | doub | 1.21Å | 1.35Å | |
| C07 | C09 | sing | 1.47Å | 1.49Å | |
| C15 | C09 | doub | 1.40Å | 1.48Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.49Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.51Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| BR14 | C13 | sing | 1.89Å | 1.88Å | |
| C15 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C04 | 113.3° | 120.0° |
| O01 | C02 | O03 | 125.3° | 120.0° |
| C04 | C02 | O03 | 121.4° | 120.0° |
| C02 | C04 | O05 | 122.6° | 120.0° |
| C02 | C04 | C06 | 104.8° | 120.0° |
| C02 | O03 | HO03 | 109.5° | 117.0° |
| O05 | C04 | C06 | 123.5° | 120.0° |
| C04 | C06 | C07 | 122.4° | 109.5° |
| C04 | C06 | H06 | 105.4° | 109.5° |
| C04 | C06 | H06A | 105.4° | 109.5° |
| C07 | C06 | H06 | 105.4° | 109.5° |
| C07 | C06 | H06A | 105.3° | 109.5° |
| C06 | C07 | O08 | 115.9° | 120.0° |
| C06 | C07 | C09 | 123.8° | 120.0° |
| H06 | C06 | H06A | 113.2° | 109.5° |
| O08 | C07 | C09 | 111.8° | 120.0° |
| C07 | C09 | C15 | 115.4° | 120.2° |
| C07 | C09 | C10 | 123.1° | 120.1° |
| C15 | C09 | C10 | 121.6° | 119.7° |
| C09 | C15 | C13 | 110.9° | 119.8° |
| C09 | C15 | H15 | 124.6° | 120.2° |
| C09 | C10 | C11 | 122.1° | 119.8° |
| C09 | C10 | H10 | 118.9° | 120.0° |
| C11 | C10 | H10 | 118.9° | 120.1° |
| C10 | C11 | C12 | 113.9° | 120.2° |
| C10 | C11 | H11 | 123.1° | 119.9° |
| C12 | C11 | H11 | 123.0° | 119.9° |
| C11 | C12 | C13 | 122.7° | 120.3° |
| C11 | C12 | H12 | 118.7° | 119.9° |
| C13 | C12 | H12 | 118.6° | 119.8° |
| C12 | C13 | BR14 | 112.0° | 119.9° |
| C12 | C13 | C15 | 128.9° | 120.1° |
| BR14 | C13 | C15 | 119.1° | 119.9° |
| C13 | C15 | H15 | 124.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | O03 | 176.6° | 179.7° |
| O01 | C02 | O03 | HO03 | 0.0° | 0.1° |
| O01 | C02 | C04 | O05 | 20.0° | 180.0° |
| O01 | C02 | C04 | C06 | 127.9° | 0.0° |
| C04 | C02 | O03 | HO03 | 176.2° | 179.7° |
| C02 | C04 | O05 | C06 | 141.9° | 180.0° |
| C02 | C04 | C06 | C07 | 164.6° | 180.0° |
| C02 | C04 | C06 | H06 | 44.6° | 60.1° |
| C02 | C04 | C06 | H06A | 75.4° | 60.0° |
| O03 | C02 | C04 | O05 | 156.6° | 0.3° |
| O03 | C02 | C04 | C06 | 55.5° | 179.7° |
| O05 | C04 | C06 | C07 | 17.1° | 0.0° |
| O05 | C04 | C06 | H06 | 103.0° | 120.0° |
| O05 | C04 | C06 | H06A | 137.0° | 120.0° |
| C04 | C06 | C07 | H06 | 120.0° | 120.0° |
| C04 | C06 | C07 | H06A | 120.0° | 120.0° |
| C04 | C06 | H06 | H06A | 114.7° | 120.0° |
| C04 | C06 | C07 | O08 | 35.1° | 0.0° |
| C04 | C06 | C07 | C09 | 179.8° | 180.0° |
| C07 | C06 | H06 | H06A | 114.6° | 120.0° |
| C06 | C07 | O08 | C09 | 149.2° | 180.0° |
| C06 | C07 | C09 | C15 | 164.6° | 0.3° |
| C06 | C07 | C09 | C10 | 17.1° | 180.0° |
| H06 | C06 | C07 | O08 | 84.9° | 120.0° |
| H06 | C06 | C07 | C09 | 60.2° | 60.0° |
| H06A | C06 | C07 | O08 | 155.1° | 120.0° |
| H06A | C06 | C07 | C09 | 59.8° | 60.0° |
| O08 | C07 | C09 | C15 | 49.1° | 179.7° |
| O08 | C07 | C09 | C10 | 129.2° | 0.0° |
| C07 | C09 | C15 | C10 | 178.3° | 179.7° |
| C07 | C09 | C10 | C11 | 179.0° | 180.0° |
| C07 | C09 | C10 | H10 | 1.0° | 0.1° |
| C07 | C09 | C15 | C13 | 179.4° | 179.8° |
| C07 | C09 | C15 | H15 | 0.6° | 0.0° |
| C15 | C09 | C10 | C11 | 0.8° | 0.3° |
| C15 | C09 | C10 | H10 | 179.2° | 179.8° |
| C09 | C15 | C13 | C12 | 0.5° | 0.6° |
| C09 | C15 | C13 | BR14 | 178.5° | 179.7° |
| C09 | C15 | C13 | H15 | 180.0° | 179.8° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C09 | C10 | C11 | H11 | 179.6° | 180.0° |
| C10 | C09 | C15 | C13 | 1.1° | 0.6° |
| C10 | C09 | C15 | H15 | 178.9° | 179.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.7° | 179.9° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | BR14 | 179.7° | 180.0° |
| C11 | C12 | C13 | C15 | 0.7° | 0.3° |
| H11 | C11 | C12 | C13 | 179.0° | 180.0° |
| H11 | C11 | C12 | H12 | 1.1° | 0.0° |
| C12 | C13 | BR14 | C15 | 179.1° | 179.7° |
| C12 | C13 | C15 | H15 | 179.5° | 179.6° |
| H12 | C12 | C13 | BR14 | 0.3° | 0.0° |
| H12 | C12 | C13 | C15 | 179.3° | 179.8° |
| BR14 | C13 | C15 | H15 | 1.5° | 0.1° |
