A1IMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C14 | sing | 1.89Å | 1.90Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| F1 | C4 | sing | 1.40Å | 1.38Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C16 | N1 | sing | 1.40Å | 1.42Å | |
| O4 | C10 | sing | 1.43Å | 1.42Å | |
| C4 | F | sing | 1.40Å | 1.37Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | O3 | doub | 1.21Å | 1.21Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| O1 | C | doub | 1.21Å | 1.24Å | |
| C | O | sing | 1.34Å | 1.30Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | 118.4° | 120.0° |
| C14 | C13 | C12 | 119.3° | 120.2° |
| C13 | C14 | C15 | 122.1° | 120.1° |
| C14 | C13 | H9 | 120.4° | 119.8° |
| C13 | C12 | C11 | 119.3° | 119.9° |
| C12 | C13 | H9 | 120.4° | 119.9° |
| C13 | C12 | H11 | 120.4° | 120.0° |
| C14 | C15 | C16 | 118.7° | 119.9° |
| C14 | C15 | H10 | 120.7° | 120.1° |
| C12 | C11 | C16 | 120.9° | 119.9° |
| C12 | C11 | O4 | 116.7° | 120.6° |
| C11 | C12 | H11 | 120.3° | 120.1° |
| C15 | C16 | C11 | 119.7° | 119.9° |
| C15 | C16 | N1 | 121.6° | 120.7° |
| C16 | C15 | H10 | 120.7° | 120.1° |
| F1 | C4 | C5 | 109.4° | 109.5° |
| F1 | C4 | F | 104.6° | 109.5° |
| F1 | C4 | C3 | 109.2° | 109.5° |
| C16 | C11 | O4 | 122.1° | 119.4° |
| C11 | C16 | N1 | 118.5° | 119.3° |
| C11 | O4 | C10 | 120.2° | 116.7° |
| C4 | C5 | C6 | 108.1° | 109.5° |
| C5 | C4 | F | 109.3° | 109.4° |
| C5 | C4 | C3 | 114.3° | 109.5° |
| C4 | C5 | H1 | 109.8° | 109.4° |
| C4 | C5 | H2 | 109.8° | 109.5° |
| C5 | C6 | C1 | 111.6° | 109.5° |
| C6 | C5 | H1 | 109.8° | 109.5° |
| C6 | C5 | H2 | 109.8° | 109.5° |
| C5 | C6 | H3 | 108.9° | 109.5° |
| C5 | C6 | H4 | 108.9° | 109.5° |
| C16 | N1 | C8 | 120.0° | 120.5° |
| C16 | N1 | C9 | 122.3° | 119.0° |
| O4 | C10 | C9 | 116.6° | 109.7° |
| O4 | C10 | H7 | 107.6° | 109.8° |
| O4 | C10 | H8 | 107.7° | 109.0° |
| F | C4 | C3 | 109.6° | 109.5° |
| C4 | C3 | C2 | 111.5° | 109.5° |
| C4 | C3 | H14 | 109.0° | 109.4° |
| C4 | C3 | H15 | 109.0° | 109.5° |
| C6 | C1 | N | 109.8° | 109.4° |
| C6 | C1 | C2 | 109.5° | 109.5° |
| C6 | C1 | C | 108.0° | 109.5° |
| C1 | C6 | H3 | 109.0° | 109.5° |
| C1 | C6 | H4 | 109.0° | 109.5° |
| C8 | N1 | C9 | 117.3° | 120.5° |
| N1 | C8 | C7 | 110.3° | 109.5° |
| N1 | C8 | H5 | 109.3° | 109.5° |
| N1 | C8 | H6 | 109.3° | 109.5° |
| N1 | C9 | C10 | 118.1° | 119.8° |
| N1 | C9 | O3 | 123.9° | 120.1° |
| C10 | C9 | O3 | 117.9° | 120.1° |
| C9 | C10 | H7 | 107.7° | 109.4° |
| C9 | C10 | H8 | 107.6° | 109.4° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C2 | C3 | H14 | 109.0° | 109.5° |
| C2 | C3 | H15 | 109.0° | 109.5° |
| C3 | C2 | H16 | 108.9° | 109.5° |
| C3 | C2 | H17 | 108.9° | 109.5° |
| C8 | C7 | N | 117.1° | 120.0° |
| C8 | C7 | O2 | 120.8° | 120.0° |
| C7 | C8 | H5 | 109.3° | 109.5° |
| C7 | C8 | H6 | 109.3° | 109.4° |
| C7 | N | C1 | 120.7° | 120.0° |
| N | C7 | O2 | 122.1° | 120.0° |
| C7 | N | H12 | 119.6° | 120.0° |
| N | C1 | C2 | 109.9° | 109.5° |
| N | C1 | C | 112.6° | 109.5° |
| C1 | N | H12 | 119.7° | 120.0° |
| C2 | C1 | C | 107.0° | 109.5° |
| C1 | C2 | H16 | 108.9° | 109.5° |
| C1 | C2 | H17 | 108.9° | 109.5° |
| C1 | C | O1 | 122.6° | 120.0° |
| C1 | C | O | 113.3° | 120.0° |
| O1 | C | O | 124.2° | 120.0° |
| C | O | H13 | 109.5° | 117.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C14 | C13 | C15 | 179.3° | 180.0° |
| BR | C14 | C13 | C12 | 178.8° | 180.0° |
| BR | C14 | C15 | C16 | 179.1° | 180.0° |
| BR | C14 | C13 | H9 | 1.2° | 0.0° |
| BR | C14 | C15 | H10 | 0.9° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.9° | 0.0° |
| C13 | C12 | C11 | O4 | 172.8° | 179.9° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.6° | 0.1° |
| C14 | C15 | C16 | N1 | 176.8° | 179.9° |
| C15 | C14 | C13 | H9 | 179.5° | 179.9° |
| C12 | C11 | C16 | C15 | 1.2° | 0.0° |
| C12 | C11 | C16 | O4 | 173.3° | 179.8° |
| C12 | C11 | C16 | N1 | 177.5° | 179.9° |
| C12 | C11 | O4 | C10 | 172.7° | 147.1° |
| C11 | C12 | C13 | H9 | 179.9° | 179.9° |
| C15 | C16 | C11 | N1 | 176.3° | 179.9° |
| C15 | C16 | C11 | O4 | 172.1° | 179.9° |
| C15 | C16 | N1 | C8 | 3.3° | 15.4° |
| C15 | C16 | N1 | C9 | 176.8° | 164.3° |
| F1 | C4 | C5 | F | 114.0° | 120.0° |
| F1 | C4 | C5 | C3 | 122.8° | 120.0° |
| F1 | C4 | C5 | C6 | 179.6° | 180.0° |
| F1 | C4 | F | C3 | 116.9° | 120.0° |
| F1 | C4 | C3 | C2 | 177.5° | 180.0° |
| F1 | C4 | C5 | H1 | 60.6° | 60.0° |
| F1 | C4 | C5 | H2 | 59.8° | 60.0° |
| F1 | C4 | C3 | H14 | 62.2° | 60.0° |
| F1 | C4 | C3 | H15 | 57.2° | 60.0° |
| C16 | C11 | O4 | C10 | 13.8° | 32.7° |
| C11 | C16 | N1 | C8 | 172.9° | 164.5° |
| C11 | C16 | N1 | C9 | 0.6° | 15.8° |
| C11 | C16 | C15 | H10 | 179.4° | 180.0° |
| C16 | C11 | C12 | H11 | 179.1° | 180.0° |
| O4 | C11 | C16 | N1 | 4.2° | 0.2° |
| C11 | O4 | C10 | C9 | 17.5° | 46.2° |
| C11 | O4 | C10 | H7 | 103.5° | 166.5° |
| C11 | O4 | C10 | H8 | 138.5° | 73.6° |
| O4 | C11 | C12 | H11 | 7.2° | 0.2° |
| C4 | C5 | C6 | H1 | 119.8° | 119.9° |
| C4 | C5 | C6 | H2 | 119.8° | 120.1° |
| C5 | C4 | F | C3 | 126.0° | 120.0° |
| C4 | C5 | C6 | C1 | 58.9° | 59.9° |
| C5 | C4 | C3 | C2 | 54.6° | 60.0° |
| C4 | C5 | H1 | H2 | 120.6° | 120.0° |
| C4 | C5 | C6 | H3 | 179.2° | 180.0° |
| C4 | C5 | C6 | H4 | 61.4° | 60.1° |
| C5 | C4 | C3 | H14 | 174.9° | 180.0° |
| C5 | C4 | C3 | H15 | 65.7° | 60.1° |
| C6 | C5 | C4 | F | 65.6° | 60.0° |
| C6 | C5 | C4 | C3 | 57.6° | 59.9° |
| C5 | C6 | C1 | H3 | 120.3° | 120.1° |
| C5 | C6 | C1 | H4 | 120.3° | 120.0° |
| C5 | C6 | C1 | N | 62.9° | 60.0° |
| C5 | C6 | C1 | C2 | 57.8° | 60.0° |
| C5 | C6 | C1 | C | 174.0° | 180.0° |
| C6 | C5 | H1 | H2 | 120.6° | 120.0° |
| C5 | C6 | H3 | H4 | 119.0° | 120.0° |
| C16 | N1 | C8 | C9 | 173.8° | 179.7° |
| C16 | N1 | C9 | C10 | 3.9° | 1.2° |
| C16 | N1 | C8 | C7 | 74.2° | 89.7° |
| C16 | N1 | C9 | O3 | 172.6° | 178.6° |
| C16 | N1 | C8 | H5 | 46.0° | 30.3° |
| C16 | N1 | C8 | H6 | 165.7° | 150.3° |
| N1 | C16 | C15 | H10 | 3.2° | 0.1° |
| O4 | C10 | C9 | N1 | 12.7° | 30.9° |
| O4 | C10 | C9 | H7 | 121.0° | 120.5° |
| O4 | C10 | C9 | H8 | 121.0° | 119.6° |
| O4 | C10 | C9 | O3 | 164.0° | 148.9° |
| O4 | C10 | H7 | H8 | 116.8° | 119.6° |
| F | C4 | C3 | C2 | 68.5° | 60.0° |
| F | C4 | C5 | H1 | 174.6° | 180.0° |
| F | C4 | C5 | H2 | 54.2° | 60.1° |
| F | C4 | C3 | H14 | 51.8° | 60.0° |
| F | C4 | C3 | H15 | 171.2° | 180.0° |
| C4 | C3 | C2 | H14 | 120.3° | 120.0° |
| C4 | C3 | C2 | H15 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 51.3° | 60.0° |
| C3 | C4 | C5 | H1 | 62.1° | 60.0° |
| C3 | C4 | C5 | H2 | 177.4° | 180.0° |
| C4 | C3 | H14 | H15 | 119.1° | 120.0° |
| C4 | C3 | C2 | H16 | 69.1° | 180.0° |
| C4 | C3 | C2 | H17 | 171.6° | 60.0° |
| C6 | C1 | C2 | C3 | 53.1° | 60.0° |
| C6 | C1 | N | C7 | 76.6° | 180.0° |
| C6 | C1 | N | C2 | 120.5° | 120.0° |
| C6 | C1 | N | C | 120.3° | 120.0° |
| C6 | C1 | C2 | C | 116.8° | 120.1° |
| C6 | C1 | C | O1 | 16.1° | 25.0° |
| C6 | C1 | C | O | 164.2° | 155.0° |
| C1 | C6 | C5 | H1 | 60.9° | 60.0° |
| C1 | C6 | C5 | H2 | 178.7° | 180.0° |
| C1 | C6 | H3 | H4 | 119.1° | 120.0° |
| C6 | C1 | N | H12 | 103.4° | 0.0° |
| C6 | C1 | C2 | H16 | 67.3° | 180.0° |
| C6 | C1 | C2 | H17 | 173.4° | 60.0° |
| C8 | N1 | C9 | C10 | 177.6° | 178.5° |
| N1 | C8 | C7 | H5 | 120.1° | 120.0° |
| N1 | C8 | C7 | H6 | 120.1° | 120.0° |
| C8 | N1 | C9 | O3 | 1.1° | 1.7° |
| N1 | C8 | C7 | N | 146.7° | 180.0° |
| N1 | C8 | C7 | O2 | 31.1° | 0.0° |
| N1 | C8 | H5 | H6 | 119.6° | 120.0° |
| N1 | C9 | C10 | O3 | 176.7° | 179.8° |
| C9 | N1 | C8 | C7 | 99.7° | 90.0° |
| C9 | N1 | C8 | H5 | 140.2° | 150.0° |
| C9 | N1 | C8 | H6 | 20.4° | 30.0° |
| N1 | C9 | C10 | H7 | 108.4° | 151.4° |
| N1 | C9 | C10 | H8 | 133.7° | 88.7° |
| C9 | C10 | H7 | H8 | 116.7° | 119.9° |
| C3 | C2 | C1 | N | 67.6° | 60.0° |
| C3 | C2 | C1 | H16 | 120.4° | 120.0° |
| C3 | C2 | C1 | H17 | 120.4° | 120.0° |
| C3 | C2 | C1 | C | 169.9° | 180.0° |
| C2 | C3 | H14 | H15 | 119.1° | 120.0° |
| C3 | C2 | H16 | H17 | 118.9° | 120.0° |
| C8 | C7 | N | O2 | 177.8° | 180.0° |
| C8 | C7 | N | C1 | 175.6° | 180.0° |
| C7 | C8 | H5 | H6 | 119.6° | 120.0° |
| C8 | C7 | N | H12 | 4.4° | 0.0° |
| O3 | C9 | C10 | H7 | 74.9° | 28.4° |
| O3 | C9 | C10 | H8 | 43.0° | 91.5° |
| C7 | N | C1 | H12 | 180.0° | 180.0° |
| C7 | N | C1 | C2 | 162.9° | 60.0° |
| C7 | N | C1 | C | 43.7° | 60.0° |
| N | C7 | C8 | H5 | 26.6° | 60.0° |
| N | C7 | C8 | H6 | 93.2° | 60.0° |
| C1 | N | C7 | O2 | 6.6° | 0.0° |
| N | C1 | C2 | C | 122.5° | 120.0° |
| N | C1 | C | O1 | 137.5° | 145.0° |
| N | C1 | C | O | 42.9° | 35.0° |
| N | C1 | C6 | H3 | 57.4° | 60.0° |
| N | C1 | C6 | H4 | 176.8° | 180.0° |
| N | C1 | C2 | H16 | 172.0° | 60.0° |
| N | C1 | C2 | H17 | 52.8° | 180.0° |
| O2 | C7 | C8 | H5 | 151.2° | 120.0° |
| O2 | C7 | C8 | H6 | 89.0° | 120.0° |
| O2 | C7 | N | H12 | 173.3° | 180.0° |
| C2 | C1 | C | O1 | 101.7° | 95.0° |
| C2 | C1 | C | O | 78.0° | 85.0° |
| C2 | C1 | C6 | H3 | 178.1° | 180.0° |
| C2 | C1 | C6 | H4 | 62.5° | 60.0° |
| C2 | C1 | N | H12 | 17.2° | 120.0° |
| C1 | C2 | C3 | H14 | 171.6° | 180.0° |
| C1 | C2 | C3 | H15 | 69.0° | 60.0° |
| C1 | C2 | H16 | H17 | 118.9° | 120.0° |
| C1 | C | O1 | O | 179.7° | 180.0° |
| C | C1 | C6 | H3 | 65.7° | 60.0° |
| C | C1 | C6 | H4 | 53.7° | 60.0° |
| C | C1 | N | H12 | 136.4° | 120.0° |
| C1 | C | O | H13 | 179.7° | 180.0° |
| C | C1 | C2 | H16 | 49.5° | 60.0° |
| C | C1 | C2 | H17 | 69.8° | 60.0° |
| O1 | C | O | H13 | 0.0° | 0.1° |
| H1 | C5 | C6 | H3 | 59.4° | 60.0° |
| H1 | C5 | C6 | H4 | 178.8° | 180.0° |
| H2 | C5 | C6 | H3 | 61.0° | 60.0° |
| H2 | C5 | C6 | H4 | 58.4° | 60.0° |
| H9 | C13 | C12 | H11 | 0.1° | 0.0° |
| H14 | C3 | C2 | H16 | 51.2° | 60.0° |
| H14 | C3 | C2 | H17 | 68.1° | 60.0° |
| H15 | C3 | C2 | H16 | 170.6° | 60.0° |
| H15 | C3 | C2 | H17 | 51.3° | 180.0° |
