A1ACJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C10 | sing | 1.89Å | 1.90Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C7 | sing | 1.36Å | 1.39Å | |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O3 | sing | 1.43Å | 1.45Å | |
| C13 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C2 | O1 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.34Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.32Å | |
| C5 | N3 | sing | 1.37Å | 1.38Å | |
| C1 | N | sing | 1.41Å | 1.40Å | |
| C1 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.34Å | 1.38Å | |
| N | C | sing | 1.35Å | 1.36Å | |
| N1 | C3 | doub | 1.30Å | 1.29Å | Aromatic |
| C16 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C15 | sing | 1.35Å | 1.41Å | |
| C4 | C | sing | 1.48Å | 1.49Å | |
| C4 | C14 | doub | 1.39Å | 1.36Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C15 | C14 | sing | 1.42Å | 1.44Å | |
| C15 | O5 | doub | 1.22Å | 1.24Å | |
| C14 | O4 | sing | 1.36Å | 1.29Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C10 | C11 | 119.6° | 120.0° |
| BR | C10 | C7 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.4° |
| C11 | C10 | C7 | 121.1° | 120.0° |
| C10 | C11 | H12 | 120.4° | 119.8° |
| C11 | C12 | C13 | 120.5° | 120.3° |
| C11 | C12 | H11 | 119.8° | 119.9° |
| C12 | C11 | H12 | 120.4° | 119.8° |
| C10 | C7 | O2 | 119.7° | 120.2° |
| C10 | C7 | C6 | 119.9° | 119.7° |
| C7 | O2 | C8 | 116.9° | 117.0° |
| O2 | C7 | C6 | 120.4° | 120.1° |
| O2 | C8 | C9 | 106.9° | 109.5° |
| O2 | C8 | H1 | 110.1° | 109.5° |
| O2 | C8 | H2 | 110.1° | 109.4° |
| C12 | C13 | C6 | 120.4° | 119.9° |
| C12 | C13 | H10 | 119.8° | 120.0° |
| C13 | C12 | H11 | 119.7° | 119.8° |
| C7 | C6 | C13 | 118.9° | 119.6° |
| C7 | C6 | C5 | 120.0° | 120.2° |
| C8 | C9 | O3 | 111.8° | 109.5° |
| C9 | C8 | H1 | 110.1° | 109.5° |
| C9 | C8 | H2 | 110.1° | 109.5° |
| C8 | C9 | H13 | 108.9° | 109.4° |
| C8 | C9 | H14 | 108.9° | 109.5° |
| O3 | C9 | H13 | 108.9° | 109.4° |
| O3 | C9 | H14 | 108.9° | 109.5° |
| C9 | O3 | H15 | 109.5° | 114.0° |
| C13 | C6 | C5 | 121.1° | 120.2° |
| C6 | C13 | H10 | 119.8° | 120.1° |
| C6 | C5 | N2 | 116.6° | 119.2° |
| C6 | C5 | N3 | 119.8° | 119.2° |
| O1 | C2 | C1 | 109.3° | 106.3° |
| C2 | O1 | N1 | 108.7° | 111.7° |
| O1 | C2 | H3 | 125.4° | 126.9° |
| C2 | C1 | N | 127.8° | 128.1° |
| C2 | C1 | C3 | 105.1° | 103.9° |
| C1 | C2 | H3 | 125.4° | 126.8° |
| O1 | N1 | C3 | 105.0° | 111.7° |
| N2 | C5 | N3 | 123.6° | 121.7° |
| C5 | N2 | C4 | 117.4° | 121.4° |
| C5 | N3 | C16 | 121.1° | 120.0° |
| C5 | N3 | C15 | 121.0° | 120.1° |
| N | C1 | C3 | 126.9° | 128.1° |
| C1 | N | C | 127.6° | 120.0° |
| C1 | N | H5 | 116.2° | 120.0° |
| C1 | C3 | N1 | 111.9° | 106.4° |
| C1 | C3 | H6 | 124.0° | 126.8° |
| N2 | C4 | C | 114.8° | 120.1° |
| N2 | C4 | C14 | 122.9° | 119.7° |
| N | C | C4 | 113.6° | 120.0° |
| N | C | O | 122.8° | 120.0° |
| C | N | H5 | 116.2° | 120.0° |
| N1 | C3 | H6 | 124.1° | 126.8° |
| C16 | N3 | C15 | 117.8° | 120.0° |
| N3 | C16 | H7 | 109.5° | 109.4° |
| N3 | C16 | H8 | 109.5° | 109.4° |
| N3 | C16 | H9 | 109.5° | 109.5° |
| N3 | C15 | C14 | 114.8° | 118.6° |
| N3 | C15 | O5 | 122.2° | 120.7° |
| C | C4 | C14 | 122.3° | 120.2° |
| C4 | C | O | 123.2° | 120.0° |
| C4 | C14 | C15 | 120.3° | 118.5° |
| C4 | C14 | O4 | 125.4° | 120.7° |
| C14 | C15 | O5 | 122.9° | 120.7° |
| C15 | C14 | O4 | 114.2° | 120.8° |
| C14 | O4 | H4 | 109.5° | 114.0° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C10 | C11 | C7 | 178.6° | 179.8° |
| BR | C10 | C11 | C12 | 178.9° | 180.0° |
| BR | C10 | C7 | O2 | 1.4° | 0.3° |
| BR | C10 | C7 | C6 | 178.4° | 179.7° |
| BR | C10 | C11 | H12 | 1.1° | 0.2° |
| C10 | C11 | C12 | H12 | 180.0° | 179.8° |
| C11 | C10 | C7 | O2 | 177.2° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.1° |
| C11 | C10 | C7 | C6 | 0.1° | 0.5° |
| C10 | C11 | C12 | H11 | 178.8° | 180.0° |
| C12 | C11 | C10 | C7 | 0.3° | 0.2° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C6 | 1.7° | 0.1° |
| C11 | C12 | C13 | H10 | 178.3° | 180.0° |
| C10 | C7 | O2 | C6 | 177.1° | 179.4° |
| C10 | C7 | O2 | C8 | 101.0° | 94.5° |
| C10 | C7 | C6 | C13 | 0.3° | 0.5° |
| C10 | C7 | C6 | C5 | 180.0° | 179.7° |
| C7 | C10 | C11 | H12 | 179.7° | 180.0° |
| C7 | O2 | C8 | C9 | 171.6° | 175.1° |
| O2 | C7 | C6 | C13 | 176.8° | 180.0° |
| O2 | C7 | C6 | C5 | 3.0° | 0.3° |
| C7 | O2 | C8 | H1 | 68.8° | 55.0° |
| C7 | O2 | C8 | H2 | 52.1° | 64.9° |
| C8 | O2 | C7 | C6 | 82.0° | 86.1° |
| O2 | C8 | C9 | H1 | 119.6° | 120.0° |
| O2 | C8 | C9 | H2 | 119.6° | 120.0° |
| O2 | C8 | C9 | O3 | 69.7° | 65.2° |
| O2 | C8 | H1 | H2 | 121.2° | 120.0° |
| O2 | C8 | C9 | H13 | 50.6° | 174.9° |
| O2 | C8 | C9 | H14 | 169.9° | 54.8° |
| C12 | C13 | C6 | C7 | 1.2° | 0.2° |
| C12 | C13 | C6 | H10 | 180.0° | 179.9° |
| C12 | C13 | C6 | C5 | 179.1° | 180.0° |
| C13 | C12 | C11 | H12 | 178.8° | 179.7° |
| C7 | C6 | C13 | C5 | 179.7° | 179.7° |
| C7 | C6 | C5 | N2 | 61.8° | 121.7° |
| C7 | C6 | C5 | N3 | 116.3° | 58.6° |
| C7 | C6 | C13 | H10 | 178.8° | 179.7° |
| C8 | C9 | O3 | H13 | 120.3° | 120.0° |
| C8 | C9 | O3 | H14 | 120.3° | 120.0° |
| C9 | C8 | H1 | H2 | 121.2° | 120.0° |
| C8 | C9 | H13 | H14 | 118.9° | 120.0° |
| C8 | C9 | O3 | H15 | 180.0° | 180.0° |
| O3 | C9 | C8 | H1 | 170.7° | 54.8° |
| O3 | C9 | C8 | H2 | 49.9° | 174.8° |
| O3 | C9 | H13 | H14 | 118.9° | 120.0° |
| C13 | C6 | C5 | N2 | 117.9° | 58.0° |
| C13 | C6 | C5 | N3 | 64.0° | 121.7° |
| C6 | C13 | C12 | H11 | 178.3° | 180.0° |
| C6 | C5 | N2 | N3 | 178.0° | 179.7° |
| C6 | C5 | N2 | C4 | 176.7° | 179.7° |
| C6 | C5 | N3 | C16 | 2.1° | 0.3° |
| C6 | C5 | N3 | C15 | 179.2° | 179.7° |
| C5 | C6 | C13 | H10 | 0.9° | 0.0° |
| O1 | C2 | C1 | H3 | 180.0° | 180.0° |
| O1 | C2 | C1 | N | 174.8° | 180.0° |
| O1 | C2 | C1 | C3 | 0.0° | 0.1° |
| C2 | O1 | N1 | C3 | 0.5° | 0.1° |
| C1 | C2 | O1 | N1 | 0.3° | 0.1° |
| C2 | C1 | N | C3 | 173.7° | 179.9° |
| C2 | C1 | N | C | 169.0° | 179.9° |
| C2 | C1 | C3 | N1 | 0.3° | 0.0° |
| C2 | C1 | N | H5 | 11.0° | 0.0° |
| C2 | C1 | C3 | H6 | 179.7° | 180.0° |
| O1 | N1 | C3 | C1 | 0.4° | 0.0° |
| N1 | O1 | C2 | H3 | 179.7° | 180.0° |
| O1 | N1 | C3 | H6 | 179.6° | 179.9° |
| N2 | C5 | N3 | C16 | 175.8° | 180.0° |
| N2 | C5 | N3 | C15 | 1.2° | 0.0° |
| C5 | N2 | C4 | C | 179.5° | 179.9° |
| C5 | N2 | C4 | C14 | 2.8° | 0.0° |
| N3 | C5 | N2 | C4 | 1.3° | 0.1° |
| C5 | N3 | C16 | C15 | 177.2° | 180.0° |
| C5 | N3 | C15 | C14 | 2.2° | 0.0° |
| C5 | N3 | C15 | O5 | 174.7° | 180.0° |
| C5 | N3 | C16 | H7 | 180.0° | 87.9° |
| C5 | N3 | C16 | H8 | 60.0° | 152.1° |
| C5 | N3 | C16 | H9 | 60.0° | 32.2° |
| C1 | N | C | H5 | 180.0° | 179.9° |
| N | C1 | C3 | N1 | 174.5° | 180.0° |
| C1 | N | C | C4 | 177.5° | 175.1° |
| C1 | N | C | O | 4.6° | 4.9° |
| N | C1 | C2 | H3 | 5.2° | 0.0° |
| N | C1 | C3 | H6 | 5.5° | 0.1° |
| C3 | C1 | N | C | 4.7° | 0.0° |
| C1 | C3 | N1 | H6 | 180.0° | 179.9° |
| C3 | C1 | C2 | H3 | 180.0° | 180.0° |
| C3 | C1 | N | H5 | 175.3° | 179.9° |
| N2 | C4 | C | N | 12.8° | 5.5° |
| N2 | C4 | C | C14 | 176.7° | 180.0° |
| N2 | C4 | C | O | 160.1° | 174.5° |
| N2 | C4 | C14 | C15 | 1.8° | 0.0° |
| N2 | C4 | C14 | O4 | 173.4° | 180.0° |
| N | C | C4 | O | 172.8° | 180.0° |
| N | C | C4 | C14 | 170.5° | 174.5° |
| C16 | N3 | C15 | C14 | 175.0° | 180.0° |
| C16 | N3 | C15 | O5 | 8.1° | 0.0° |
| N3 | C16 | H7 | H8 | 120.0° | 120.0° |
| N3 | C16 | H7 | H9 | 120.0° | 120.0° |
| N3 | C16 | H8 | H9 | 120.0° | 120.0° |
| N3 | C15 | C14 | C4 | 0.8° | 0.0° |
| N3 | C15 | C14 | O5 | 176.9° | 180.0° |
| N3 | C15 | C14 | O4 | 176.5° | 179.9° |
| C15 | N3 | C16 | H7 | 2.8° | 92.2° |
| C15 | N3 | C16 | H8 | 117.2° | 27.9° |
| C15 | N3 | C16 | H9 | 122.8° | 147.8° |
| C | C4 | C14 | C15 | 178.2° | 180.0° |
| C | C4 | C14 | O4 | 3.0° | 0.0° |
| C4 | C | N | H5 | 2.6° | 4.8° |
| C14 | C4 | C | O | 16.6° | 5.5° |
| C4 | C14 | C15 | O4 | 175.7° | 180.0° |
| C4 | C14 | C15 | O5 | 176.2° | 180.0° |
| C4 | C14 | O4 | H4 | 175.7° | 180.0° |
| O | C | N | H5 | 175.4° | 175.1° |
| C15 | C14 | O4 | H4 | 0.2° | 0.1° |
| O5 | C15 | C14 | O4 | 0.4° | 0.1° |
| H1 | C8 | C9 | H13 | 69.0° | 65.1° |
| H1 | C8 | C9 | H14 | 50.3° | 174.9° |
| H2 | C8 | C9 | H13 | 170.2° | 54.9° |
| H2 | C8 | C9 | H14 | 70.5° | 65.1° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C12 | H11 | 1.6° | 0.1° |
| H11 | C12 | C11 | H12 | 1.2° | 0.2° |
| H13 | C9 | O3 | H15 | 59.7° | 60.1° |
| H14 | C9 | O3 | H15 | 59.7° | 59.9° |
