A1CQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| O01 | S02 | doub | 1.42Å | 1.47Å | |
| C04 | S02 | sing | 1.81Å | 1.82Å | |
| BR13 | C12 | sing | 1.89Å | 1.94Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| S02 | O03 | doub | 1.42Å | 1.46Å | |
| S02 | C08 | sing | 1.81Å | 1.82Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| O07 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C05 | 107.8° | 109.5° |
| O07 | C06 | H7 | 109.9° | 109.5° |
| O07 | C06 | H8 | 109.9° | 109.5° |
| C06 | O07 | H13 | 109.5° | 113.9° |
| C06 | C05 | C04 | 110.5° | 109.5° |
| C06 | C05 | H5 | 109.2° | 109.4° |
| C06 | C05 | H6 | 109.2° | 109.5° |
| C05 | C06 | H7 | 109.9° | 109.4° |
| C05 | C06 | H8 | 109.9° | 109.5° |
| C05 | C04 | S02 | 111.3° | 109.5° |
| C05 | C04 | H3 | 109.0° | 109.5° |
| C05 | C04 | H4 | 109.0° | 109.5° |
| C04 | C05 | H5 | 109.2° | 109.5° |
| C04 | C05 | H6 | 109.2° | 109.5° |
| O01 | S02 | C04 | 111.7° | 108.5° |
| O01 | S02 | O03 | 101.1° | 119.3° |
| O01 | S02 | C08 | 111.7° | 108.6° |
| C04 | S02 | O03 | 111.1° | 108.6° |
| C04 | S02 | C08 | 109.5° | 101.9° |
| S02 | C04 | H3 | 109.0° | 109.5° |
| S02 | C04 | H4 | 109.0° | 109.5° |
| BR13 | C12 | C11 | 119.4° | 120.0° |
| BR13 | C12 | C14 | 120.3° | 120.0° |
| C11 | C12 | C14 | 120.3° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C12 | C14 | C15 | 119.9° | 120.0° |
| C12 | C14 | H12 | 120.1° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C11 | C10 | H1 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| O03 | S02 | C08 | 111.5° | 108.6° |
| S02 | C08 | C09 | 108.7° | 109.4° |
| S02 | C08 | H9 | 109.7° | 109.5° |
| S02 | C08 | H10 | 109.6° | 109.5° |
| C14 | C15 | C09 | 120.0° | 120.0° |
| C14 | C15 | H2 | 120.0° | 120.0° |
| C15 | C14 | H12 | 120.0° | 120.0° |
| C10 | C09 | C15 | 119.6° | 120.0° |
| C10 | C09 | C08 | 119.2° | 119.9° |
| C09 | C10 | H1 | 119.7° | 120.1° |
| C15 | C09 | C08 | 121.3° | 120.0° |
| C09 | C15 | H2 | 120.0° | 120.0° |
| C09 | C08 | H9 | 109.7° | 109.4° |
| C09 | C08 | H10 | 109.7° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.4° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C05 | H7 | 119.7° | 120.0° |
| O07 | C06 | C05 | H8 | 119.7° | 120.0° |
| O07 | C06 | C05 | C04 | 51.6° | 180.0° |
| O07 | C06 | C05 | H5 | 68.5° | 60.0° |
| O07 | C06 | C05 | H6 | 171.8° | 60.0° |
| O07 | C06 | H7 | H8 | 120.7° | 120.0° |
| C06 | C05 | C04 | H5 | 120.1° | 119.9° |
| C06 | C05 | C04 | H6 | 120.2° | 120.0° |
| C06 | C05 | C04 | S02 | 163.6° | 180.0° |
| C06 | C05 | C04 | H3 | 43.3° | 60.0° |
| C06 | C05 | C04 | H4 | 76.1° | 60.0° |
| C06 | C05 | H5 | H6 | 119.5° | 120.0° |
| C05 | C06 | H7 | H8 | 120.8° | 120.0° |
| C05 | C06 | O07 | H13 | 180.0° | 179.9° |
| C05 | C04 | S02 | O01 | 83.1° | 65.5° |
| C05 | C04 | S02 | H3 | 120.3° | 120.0° |
| C05 | C04 | S02 | H4 | 120.3° | 120.0° |
| C05 | C04 | S02 | O03 | 29.1° | 65.5° |
| C05 | C04 | S02 | C08 | 152.6° | 180.0° |
| C05 | C04 | H3 | H4 | 119.2° | 120.0° |
| C04 | C05 | H5 | H6 | 119.5° | 120.0° |
| C04 | C05 | C06 | H7 | 171.3° | 60.0° |
| C04 | C05 | C06 | H8 | 68.1° | 60.0° |
| O01 | S02 | C04 | O03 | 112.1° | 131.1° |
| O01 | S02 | C04 | C08 | 124.3° | 114.5° |
| O01 | S02 | O03 | C08 | 118.8° | 125.0° |
| O01 | S02 | C08 | C09 | 70.3° | 65.5° |
| O01 | S02 | C04 | H3 | 156.6° | 174.5° |
| O01 | S02 | C04 | H4 | 37.2° | 54.5° |
| O01 | S02 | C08 | H9 | 49.6° | 54.4° |
| O01 | S02 | C08 | H10 | 169.8° | 174.5° |
| C04 | S02 | O03 | C08 | 122.4° | 110.0° |
| C04 | S02 | C08 | C09 | 54.1° | 180.0° |
| S02 | C04 | H3 | H4 | 119.1° | 120.1° |
| S02 | C04 | C05 | H5 | 76.2° | 60.0° |
| S02 | C04 | C05 | H6 | 43.5° | 60.0° |
| C04 | S02 | C08 | H9 | 173.9° | 60.0° |
| C04 | S02 | C08 | H10 | 65.9° | 60.1° |
| BR13 | C12 | C11 | C14 | 179.9° | 180.0° |
| BR13 | C12 | C11 | C10 | 179.8° | 180.0° |
| BR13 | C12 | C14 | C15 | 179.9° | 179.7° |
| BR13 | C12 | C11 | H11 | 0.1° | 0.1° |
| BR13 | C12 | C14 | H12 | 0.1° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C14 | C15 | 0.2° | 0.3° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | H1 | 179.8° | 179.8° |
| C11 | C12 | C14 | H12 | 179.8° | 180.0° |
| C14 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C14 | C15 | H12 | 180.0° | 179.6° |
| C12 | C14 | C15 | C09 | 0.3° | 0.5° |
| C12 | C14 | C15 | H2 | 179.8° | 180.0° |
| C14 | C12 | C11 | H11 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C15 | 0.1° | 0.3° |
| C11 | C10 | C09 | C08 | 179.9° | 179.8° |
| O03 | S02 | C08 | C09 | 177.4° | 65.6° |
| O03 | S02 | C04 | H3 | 91.2° | 54.5° |
| O03 | S02 | C04 | H4 | 149.3° | 174.5° |
| O03 | S02 | C08 | H9 | 62.7° | 174.5° |
| O03 | S02 | C08 | H10 | 57.5° | 54.4° |
| S02 | C08 | C09 | C10 | 89.6° | 90.0° |
| S02 | C08 | C09 | C15 | 90.1° | 90.0° |
| S02 | C08 | C09 | H9 | 119.9° | 120.0° |
| S02 | C08 | C09 | H10 | 119.9° | 120.0° |
| C08 | S02 | C04 | H3 | 32.3° | 60.0° |
| C08 | S02 | C04 | H4 | 87.1° | 60.0° |
| S02 | C08 | H9 | H10 | 120.3° | 120.0° |
| C14 | C15 | C09 | C10 | 0.1° | 0.5° |
| C14 | C15 | C09 | H2 | 180.0° | 179.5° |
| C14 | C15 | C09 | C08 | 179.7° | 179.5° |
| C10 | C09 | C15 | C08 | 179.8° | 180.0° |
| C10 | C09 | C15 | H2 | 179.9° | 180.0° |
| C10 | C09 | C08 | H9 | 30.3° | 150.0° |
| C10 | C09 | C08 | H10 | 150.5° | 30.0° |
| C09 | C10 | C11 | H11 | 179.8° | 180.0° |
| C15 | C09 | C10 | H1 | 179.9° | 180.0° |
| C15 | C09 | C08 | H9 | 150.0° | 30.0° |
| C15 | C09 | C08 | H10 | 29.7° | 150.0° |
| C09 | C15 | C14 | H12 | 179.7° | 179.8° |
| C08 | C09 | C10 | H1 | 0.1° | 0.0° |
| C08 | C09 | C15 | H2 | 0.3° | 0.0° |
| C09 | C08 | H9 | H10 | 120.4° | 120.0° |
| H1 | C10 | C11 | H11 | 0.2° | 0.3° |
| H2 | C15 | C14 | H12 | 0.3° | 0.3° |
| H3 | C04 | C05 | H5 | 163.5° | 60.0° |
| H3 | C04 | C05 | H6 | 76.8° | 180.0° |
| H4 | C04 | C05 | H5 | 44.0° | 179.9° |
| H4 | C04 | C05 | H6 | 163.7° | 60.0° |
| H5 | C05 | C06 | H7 | 51.2° | 179.9° |
| H5 | C05 | C06 | H8 | 171.7° | 60.0° |
| H6 | C05 | C06 | H7 | 68.5° | 60.0° |
| H6 | C05 | C06 | H8 | 52.0° | 180.0° |
| H7 | C06 | O07 | H13 | 60.2° | 59.9° |
| H8 | C06 | O07 | H13 | 60.3° | 60.1° |
