I92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.35Å | 1.30Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C04 | C02 | sing | 1.49Å | 1.51Å | |
| O03 | C02 | doub | 1.21Å | 1.17Å | |
| O05 | C04 | doub | 1.21Å | 1.24Å | |
| C04 | C06 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | sing | 1.51Å | 1.30Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| O08 | C07 | doub | 1.21Å | 1.29Å | |
| C07 | C09 | sing | 1.47Å | 1.49Å | |
| C14 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| BR15 | C14 | sing | 1.89Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | O01 | HO01 | 109.5° | 117.0° |
| O01 | C02 | C04 | 117.3° | 120.0° |
| O01 | C02 | O03 | 126.7° | 120.0° |
| C04 | C02 | O03 | 114.8° | 120.0° |
| C02 | C04 | O05 | 117.3° | 120.0° |
| C02 | C04 | C06 | 116.7° | 120.0° |
| O05 | C04 | C06 | 125.7° | 120.0° |
| C04 | C06 | C07 | 123.6° | 109.5° |
| C04 | C06 | H06 | 105.0° | 109.5° |
| C04 | C06 | H06A | 105.0° | 109.5° |
| C07 | C06 | H06 | 105.0° | 109.5° |
| C07 | C06 | H06A | 105.0° | 109.4° |
| C06 | C07 | O08 | 123.5° | 120.0° |
| C06 | C07 | C09 | 122.2° | 120.0° |
| H06 | C06 | H06A | 113.5° | 109.4° |
| O08 | C07 | C09 | 114.2° | 120.1° |
| C07 | C09 | C14 | 124.8° | 120.2° |
| C07 | C09 | C10 | 116.6° | 120.2° |
| C14 | C09 | C10 | 118.6° | 119.6° |
| C09 | C14 | C13 | 125.4° | 119.8° |
| C09 | C14 | BR15 | 118.6° | 120.1° |
| C09 | C10 | C11 | 119.8° | 119.8° |
| C09 | C10 | H10 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | C13 | 124.8° | 120.3° |
| C11 | C12 | H12 | 117.6° | 119.8° |
| C13 | C12 | H12 | 117.6° | 119.8° |
| C12 | C13 | C14 | 111.0° | 120.2° |
| C12 | C13 | H13 | 124.5° | 119.9° |
| C14 | C13 | H13 | 124.5° | 119.9° |
| C13 | C14 | BR15 | 116.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | O03 | 168.8° | 179.9° |
| O01 | C02 | C04 | O05 | 151.7° | 0.1° |
| O01 | C02 | C04 | C06 | 34.6° | 179.9° |
| HO01 | O01 | C02 | C04 | 167.3° | 180.0° |
| HO01 | O01 | C02 | O03 | 0.0° | 0.1° |
| C02 | C04 | O05 | C06 | 173.1° | 180.0° |
| C02 | C04 | C06 | C07 | 147.5° | 180.0° |
| C02 | C04 | C06 | H06 | 27.5° | 60.0° |
| C02 | C04 | C06 | H06A | 92.5° | 60.0° |
| O03 | C02 | C04 | O05 | 39.5° | 180.0° |
| O03 | C02 | C04 | C06 | 134.2° | 0.0° |
| O05 | C04 | C06 | C07 | 25.6° | 0.0° |
| O05 | C04 | C06 | H06 | 145.6° | 120.1° |
| O05 | C04 | C06 | H06A | 94.4° | 120.0° |
| C04 | C06 | C07 | H06 | 120.0° | 120.1° |
| C04 | C06 | C07 | H06A | 120.0° | 120.0° |
| C04 | C06 | H06 | H06A | 114.2° | 120.0° |
| C04 | C06 | C07 | O08 | 18.3° | 0.0° |
| C04 | C06 | C07 | C09 | 161.5° | 180.0° |
| C07 | C06 | H06 | H06A | 114.1° | 119.9° |
| C06 | C07 | O08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C09 | C14 | 143.8° | 179.7° |
| C06 | C07 | C09 | C10 | 35.7° | 0.1° |
| H06 | C06 | C07 | O08 | 138.4° | 120.0° |
| H06 | C06 | C07 | C09 | 41.5° | 59.9° |
| H06A | C06 | C07 | O08 | 101.7° | 120.0° |
| H06A | C06 | C07 | C09 | 78.5° | 60.0° |
| O08 | C07 | C09 | C14 | 36.3° | 0.3° |
| O08 | C07 | C09 | C10 | 144.2° | 180.0° |
| C07 | C09 | C14 | C10 | 179.5° | 179.7° |
| C07 | C09 | C10 | C11 | 179.6° | 180.0° |
| C07 | C09 | C10 | H10 | 0.4° | 0.1° |
| C07 | C09 | C14 | C13 | 179.2° | 179.8° |
| C07 | C09 | C14 | BR15 | 0.1° | 0.1° |
| C14 | C09 | C10 | C11 | 0.1° | 0.3° |
| C14 | C09 | C10 | H10 | 179.9° | 179.8° |
| C09 | C14 | C13 | C12 | 2.5° | 0.6° |
| C09 | C14 | C13 | BR15 | 179.3° | 179.7° |
| C09 | C14 | C13 | H13 | 177.5° | 179.7° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C09 | C10 | C11 | H11 | 179.6° | 179.9° |
| C10 | C09 | C14 | C13 | 1.3° | 0.6° |
| C10 | C09 | C14 | BR15 | 179.4° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.9° | 0.0° |
| C10 | C11 | C12 | H12 | 178.1° | 180.0° |
| H10 | C10 | C11 | C12 | 179.6° | 179.9° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.8° | 0.3° |
| C11 | C12 | C13 | H13 | 177.2° | 180.0° |
| H11 | C11 | C12 | C13 | 178.1° | 179.9° |
| H11 | C11 | C12 | H12 | 2.0° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | BR15 | 178.2° | 179.7° |
| H12 | C12 | C13 | C14 | 177.2° | 179.7° |
| H12 | C12 | C13 | H13 | 2.8° | 0.0° |
| H13 | C13 | C14 | BR15 | 1.8° | 0.0° |
