A1JVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C14 | sing | 1.89Å | 1.89Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.37Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| O4 | C10 | sing | 1.43Å | 1.40Å | |
| C16 | N1 | sing | 1.40Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C10 | F | sing | 1.40Å | 1.34Å | |
| C10 | F1 | sing | 1.40Å | 1.33Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C9 | O3 | doub | 1.21Å | 1.21Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.55Å | |
| O1 | C | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.34Å | 1.31Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C14 | C13 | 119.5° | 119.9° |
| BR | C14 | C15 | 118.2° | 119.9° |
| C14 | C13 | C12 | 119.3° | 120.3° |
| C13 | C14 | C15 | 122.4° | 120.2° |
| C14 | C13 | H9 | 120.3° | 119.9° |
| C13 | C12 | C11 | 119.2° | 119.8° |
| C12 | C13 | H9 | 120.3° | 119.8° |
| C13 | C12 | H11 | 120.4° | 120.0° |
| C14 | C15 | C16 | 118.6° | 119.8° |
| C14 | C15 | H10 | 120.7° | 120.1° |
| C12 | C11 | O4 | 116.7° | 120.6° |
| C12 | C11 | C16 | 120.7° | 119.9° |
| C11 | C12 | H11 | 120.4° | 120.1° |
| C15 | C16 | C11 | 119.7° | 120.0° |
| C15 | C16 | N1 | 121.5° | 120.7° |
| C16 | C15 | H10 | 120.7° | 120.1° |
| O4 | C11 | C16 | 122.5° | 119.4° |
| C11 | O4 | C10 | 118.7° | 116.7° |
| C11 | C16 | N1 | 118.8° | 119.3° |
| O4 | C10 | F | 105.8° | 109.4° |
| O4 | C10 | F1 | 106.8° | 109.5° |
| O4 | C10 | C9 | 116.5° | 109.6° |
| C16 | N1 | C9 | 121.1° | 119.0° |
| C16 | N1 | C8 | 120.5° | 120.5° |
| C4 | C5 | C6 | 111.1° | 109.5° |
| C5 | C4 | C3 | 110.8° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.4° |
| C4 | C5 | H3 | 109.1° | 109.5° |
| C4 | C5 | H4 | 109.1° | 109.4° |
| C5 | C6 | C1 | 112.1° | 109.5° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 109.1° | 109.4° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C4 | C3 | C2 | 111.3° | 109.5° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | H14 | 109.1° | 109.5° |
| C4 | C3 | H15 | 109.0° | 109.4° |
| C6 | C1 | N | 109.6° | 109.4° |
| C6 | C1 | C2 | 109.8° | 109.5° |
| C6 | C1 | C | 109.6° | 109.5° |
| C1 | C6 | H5 | 108.8° | 109.5° |
| C1 | C6 | H6 | 108.8° | 109.5° |
| F | C10 | F1 | 104.6° | 109.5° |
| F | C10 | C9 | 110.7° | 109.5° |
| F1 | C10 | C9 | 111.7° | 109.4° |
| C10 | C9 | N1 | 118.3° | 119.7° |
| C10 | C9 | O3 | 118.2° | 120.1° |
| C9 | N1 | C8 | 118.4° | 120.5° |
| N1 | C9 | O3 | 123.5° | 120.1° |
| N1 | C8 | C7 | 110.2° | 109.5° |
| N1 | C8 | H7 | 109.3° | 109.5° |
| N1 | C8 | H8 | 109.3° | 109.5° |
| C3 | C2 | C1 | 113.0° | 109.5° |
| C2 | C3 | H14 | 109.0° | 109.5° |
| C2 | C3 | H15 | 109.0° | 109.4° |
| C3 | C2 | H16 | 108.6° | 109.5° |
| C3 | C2 | H17 | 108.6° | 109.5° |
| C8 | C7 | N | 117.0° | 120.0° |
| C8 | C7 | O2 | 120.2° | 120.0° |
| C7 | C8 | H7 | 109.3° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| N | C7 | O2 | 122.8° | 120.0° |
| C7 | N | C1 | 122.5° | 120.0° |
| C7 | N | H12 | 118.8° | 120.0° |
| N | C1 | C2 | 111.3° | 109.5° |
| N | C1 | C | 109.5° | 109.5° |
| C1 | N | H12 | 118.7° | 120.0° |
| C2 | C1 | C | 106.9° | 109.5° |
| C1 | C2 | H16 | 108.6° | 109.4° |
| C1 | C2 | H17 | 108.6° | 109.4° |
| C1 | C | O1 | 123.6° | 120.1° |
| C1 | C | O | 113.0° | 120.0° |
| O1 | C | O | 123.4° | 119.9° |
| C | O | H13 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C14 | C13 | C15 | 179.5° | 180.0° |
| BR | C14 | C13 | C12 | 178.6° | 180.0° |
| BR | C14 | C15 | C16 | 179.3° | 180.0° |
| BR | C14 | C13 | H9 | 1.4° | 0.0° |
| BR | C14 | C15 | H10 | 0.7° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C14 | C13 | C12 | H11 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | O4 | 176.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.8° | 0.0° |
| C14 | C15 | C16 | N1 | 178.9° | 179.9° |
| C15 | C14 | C13 | H9 | 179.1° | 180.0° |
| C12 | C11 | C16 | C15 | 1.1° | 0.0° |
| C12 | C11 | O4 | C16 | 176.6° | 179.9° |
| C12 | C11 | O4 | C10 | 162.5° | 147.2° |
| C12 | C11 | C16 | N1 | 178.6° | 179.9° |
| C11 | C12 | C13 | H9 | 179.4° | 180.0° |
| C15 | C16 | C11 | O4 | 175.3° | 179.9° |
| C15 | C16 | C11 | N1 | 179.8° | 179.9° |
| C15 | C16 | N1 | C9 | 172.5° | 164.6° |
| C15 | C16 | N1 | C8 | 3.4° | 15.1° |
| O4 | C11 | C16 | N1 | 4.9° | 0.1° |
| C11 | O4 | C10 | F | 100.0° | 73.6° |
| C11 | O4 | C10 | F1 | 149.0° | 166.4° |
| C11 | O4 | C10 | C9 | 23.5° | 46.4° |
| O4 | C11 | C12 | H11 | 3.8° | 0.1° |
| C16 | C11 | O4 | C10 | 20.9° | 32.8° |
| C11 | C16 | N1 | C9 | 7.3° | 15.5° |
| C11 | C16 | N1 | C8 | 176.8° | 164.8° |
| C11 | C16 | C15 | H10 | 179.1° | 180.0° |
| C16 | C11 | C12 | H11 | 179.5° | 180.0° |
| O4 | C10 | F | F1 | 112.5° | 120.0° |
| O4 | C10 | F | C9 | 127.0° | 120.1° |
| O4 | C10 | F1 | C9 | 128.4° | 120.1° |
| O4 | C10 | C9 | N1 | 11.9° | 31.3° |
| O4 | C10 | C9 | O3 | 170.2° | 149.0° |
| C16 | N1 | C9 | C10 | 3.5° | 1.7° |
| C16 | N1 | C9 | C8 | 176.0° | 179.7° |
| C16 | N1 | C9 | O3 | 174.4° | 178.6° |
| C16 | N1 | C8 | C7 | 77.3° | 89.7° |
| C16 | N1 | C8 | H7 | 42.8° | 30.3° |
| C16 | N1 | C8 | H8 | 162.5° | 150.3° |
| N1 | C16 | C15 | H10 | 1.1° | 0.1° |
| C4 | C5 | C6 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | H4 | 120.2° | 119.9° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.2° | 120.0° |
| C4 | C5 | C6 | C1 | 57.1° | 60.0° |
| C5 | C4 | C3 | C2 | 55.7° | 60.0° |
| C5 | C4 | H1 | H2 | 119.4° | 119.9° |
| C4 | C5 | H3 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | H5 | 177.4° | 180.0° |
| C4 | C5 | C6 | H6 | 63.3° | 60.0° |
| C5 | C4 | C3 | H14 | 176.0° | 180.0° |
| C5 | C4 | C3 | H15 | 64.6° | 60.0° |
| C6 | C5 | C4 | C3 | 57.4° | 60.0° |
| C5 | C6 | C1 | H5 | 120.4° | 120.0° |
| C5 | C6 | C1 | H6 | 120.4° | 120.0° |
| C5 | C6 | C1 | N | 68.9° | 60.0° |
| C5 | C6 | C1 | C2 | 53.7° | 60.0° |
| C5 | C6 | C1 | C | 170.8° | 180.0° |
| C6 | C5 | C4 | H1 | 62.9° | 60.0° |
| C6 | C5 | C4 | H2 | 177.5° | 180.0° |
| C6 | C5 | H3 | H4 | 119.3° | 120.0° |
| C5 | C6 | H5 | H6 | 118.8° | 120.0° |
| C4 | C3 | C2 | H14 | 120.3° | 120.0° |
| C4 | C3 | C2 | H15 | 120.3° | 119.9° |
| C4 | C3 | C2 | C1 | 54.3° | 60.0° |
| C3 | C4 | H1 | H2 | 119.4° | 120.1° |
| C3 | C4 | C5 | H3 | 62.9° | 60.0° |
| C3 | C4 | C5 | H4 | 177.6° | 179.9° |
| C4 | C3 | H14 | H15 | 119.2° | 120.0° |
| C4 | C3 | C2 | H16 | 66.3° | 180.0° |
| C4 | C3 | C2 | H17 | 174.8° | 60.0° |
| C6 | C1 | C2 | C3 | 52.5° | 60.0° |
| C6 | C1 | N | C7 | 75.0° | 180.0° |
| C6 | C1 | N | C2 | 121.7° | 120.0° |
| C6 | C1 | N | C | 120.3° | 120.0° |
| C6 | C1 | C2 | C | 118.9° | 120.0° |
| C6 | C1 | C | O1 | 13.6° | 25.0° |
| C6 | C1 | C | O | 164.9° | 155.0° |
| C1 | C6 | C5 | H3 | 63.2° | 60.0° |
| C1 | C6 | C5 | H4 | 177.3° | 179.9° |
| C1 | C6 | H5 | H6 | 118.8° | 120.0° |
| C6 | C1 | N | H12 | 104.9° | 0.0° |
| C6 | C1 | C2 | H16 | 68.1° | 180.0° |
| C6 | C1 | C2 | H17 | 173.0° | 60.1° |
| F | C10 | F1 | C9 | 119.8° | 119.9° |
| F | C10 | C9 | N1 | 109.0° | 88.7° |
| F | C10 | C9 | O3 | 68.9° | 91.0° |
| F1 | C10 | C9 | N1 | 134.9° | 151.4° |
| F1 | C10 | C9 | O3 | 47.2° | 29.0° |
| C10 | C9 | N1 | O3 | 177.8° | 179.7° |
| C10 | C9 | N1 | C8 | 179.4° | 178.0° |
| C9 | N1 | C8 | C7 | 98.7° | 90.0° |
| C9 | N1 | C8 | H7 | 141.2° | 150.0° |
| C9 | N1 | C8 | H8 | 21.4° | 30.0° |
| C8 | N1 | C9 | O3 | 1.6° | 1.7° |
| N1 | C8 | C7 | H7 | 120.1° | 120.0° |
| N1 | C8 | C7 | H8 | 120.1° | 120.0° |
| N1 | C8 | C7 | N | 147.9° | 180.0° |
| N1 | C8 | C7 | O2 | 30.2° | 0.0° |
| N1 | C8 | H7 | H8 | 119.7° | 120.0° |
| C3 | C2 | C1 | N | 69.1° | 60.0° |
| C3 | C2 | C1 | H16 | 120.5° | 120.0° |
| C3 | C2 | C1 | H17 | 120.5° | 120.1° |
| C3 | C2 | C1 | C | 171.3° | 180.0° |
| C2 | C3 | C4 | H1 | 64.5° | 60.0° |
| C2 | C3 | C4 | H2 | 175.9° | 180.0° |
| C2 | C3 | H14 | H15 | 119.1° | 120.0° |
| C3 | C2 | H16 | H17 | 118.4° | 120.1° |
| C8 | C7 | N | O2 | 178.0° | 180.0° |
| C8 | C7 | N | C1 | 177.9° | 180.0° |
| C7 | C8 | H7 | H8 | 119.6° | 120.0° |
| C8 | C7 | N | H12 | 2.1° | 0.0° |
| C7 | N | C1 | H12 | 180.0° | 180.0° |
| C7 | N | C1 | C2 | 163.3° | 60.0° |
| C7 | N | C1 | C | 45.3° | 60.0° |
| N | C7 | C8 | H7 | 27.7° | 60.0° |
| N | C7 | C8 | H8 | 92.0° | 59.9° |
| O2 | C7 | N | C1 | 4.1° | 0.0° |
| O2 | C7 | C8 | H7 | 150.4° | 120.0° |
| O2 | C7 | C8 | H8 | 89.9° | 120.0° |
| O2 | C7 | N | H12 | 175.9° | 180.0° |
| N | C1 | C2 | C | 119.6° | 120.0° |
| N | C1 | C | O1 | 133.9° | 145.0° |
| N | C1 | C | O | 44.5° | 35.0° |
| N | C1 | C6 | H5 | 51.5° | 60.0° |
| N | C1 | C6 | H6 | 170.7° | 180.0° |
| N | C1 | C2 | H16 | 170.4° | 60.1° |
| N | C1 | C2 | H17 | 51.4° | 180.0° |
| C2 | C1 | C | O1 | 105.4° | 95.0° |
| C2 | C1 | C | O | 76.2° | 85.0° |
| C2 | C1 | C6 | H5 | 174.1° | 180.0° |
| C2 | C1 | C6 | H6 | 66.7° | 60.0° |
| C2 | C1 | N | H12 | 16.7° | 120.0° |
| C1 | C2 | C3 | H14 | 174.6° | 180.0° |
| C1 | C2 | C3 | H15 | 66.0° | 60.0° |
| C1 | C2 | H16 | H17 | 118.4° | 119.9° |
| C1 | C | O1 | O | 178.3° | 179.9° |
| C | C1 | C6 | H5 | 68.8° | 60.0° |
| C | C1 | C6 | H6 | 50.5° | 60.0° |
| C | C1 | N | H12 | 134.7° | 120.0° |
| C1 | C | O | H13 | 178.5° | 180.0° |
| C | C1 | C2 | H16 | 50.8° | 60.0° |
| C | C1 | C2 | H17 | 68.1° | 59.9° |
| O1 | C | O | H13 | 0.0° | 0.0° |
| H1 | C4 | C5 | H3 | 176.9° | 180.0° |
| H1 | C4 | C5 | H4 | 57.4° | 60.0° |
| H1 | C4 | C3 | H14 | 55.8° | 60.0° |
| H1 | C4 | C3 | H15 | 175.2° | 180.0° |
| H2 | C4 | C5 | H3 | 57.3° | 60.0° |
| H2 | C4 | C5 | H4 | 62.2° | 60.0° |
| H2 | C4 | C3 | H14 | 63.8° | 60.0° |
| H2 | C4 | C3 | H15 | 55.6° | 60.0° |
| H3 | C5 | C6 | H5 | 57.2° | 60.0° |
| H3 | C5 | C6 | H6 | 176.5° | 180.0° |
| H4 | C5 | C6 | H5 | 62.3° | 60.1° |
| H4 | C5 | C6 | H6 | 56.9° | 59.9° |
| H9 | C13 | C12 | H11 | 0.5° | 0.0° |
| H14 | C3 | C2 | H16 | 54.0° | 60.0° |
| H14 | C3 | C2 | H17 | 64.9° | 60.0° |
| H15 | C3 | C2 | H16 | 173.4° | 60.0° |
| H15 | C3 | C2 | H17 | 54.5° | 180.0° |
