A1IKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| BR1 | C16 | sing | 1.89Å | 1.90Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.77Å | |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.43Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.66Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| N1 | C6 | sing | 1.47Å | 1.49Å | |
| O4 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | doub | 1.21Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C1 | C2 | C16 | 122.4° | 120.2° |
| C2 | C1 | H1 | 114.3° | 120.0° |
| C2 | C1 | O1 | 131.4° | 120.0° |
| C3 | C2 | C16 | 117.8° | 119.7° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C2 | C3 | H9 | 119.6° | 120.1° |
| C2 | C16 | BR1 | 120.4° | 120.1° |
| C2 | C16 | C15 | 121.9° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C3 | H9 | 119.6° | 120.1° |
| C3 | C4 | H10 | 119.9° | 119.9° |
| BR1 | C16 | C15 | 117.7° | 120.1° |
| C16 | C15 | C5 | 119.5° | 120.2° |
| C16 | C15 | H8 | 120.2° | 120.0° |
| C4 | C5 | C15 | 119.9° | 120.4° |
| C4 | C5 | S1 | 120.5° | 119.8° |
| C5 | C4 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C11 | C10 | C9 | 120.9° | 120.3° |
| C11 | C10 | H4 | 119.6° | 119.8° |
| C10 | C11 | H5 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C12 | C11 | H5 | 120.0° | 119.9° |
| C11 | C12 | H6 | 119.8° | 120.0° |
| C10 | C9 | C14 | 118.4° | 119.6° |
| C10 | C9 | C8 | 122.4° | 118.9° |
| C9 | C10 | H4 | 119.5° | 119.8° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C13 | C12 | H6 | 119.8° | 120.0° |
| C12 | C13 | H7 | 120.3° | 120.0° |
| C15 | C5 | S1 | 119.6° | 119.8° |
| C5 | C15 | H8 | 120.2° | 119.9° |
| C5 | S1 | O3 | 107.5° | 106.4° |
| C5 | S1 | N1 | 107.9° | 107.2° |
| C5 | S1 | O2 | 108.5° | 106.4° |
| C14 | C9 | C8 | 119.2° | 121.5° |
| C9 | C14 | C13 | 120.9° | 120.0° |
| C9 | C14 | N1 | 116.6° | 120.8° |
| C9 | C8 | C7 | 116.1° | 110.4° |
| C9 | C8 | H14 | 107.8° | 109.1° |
| C9 | C8 | H15 | 107.8° | 109.4° |
| C13 | C14 | N1 | 122.4° | 119.2° |
| C14 | C13 | H7 | 120.3° | 119.9° |
| C14 | N1 | S1 | 127.1° | 120.5° |
| C14 | N1 | C6 | 111.4° | 118.9° |
| C8 | C7 | O4 | 106.5° | 109.9° |
| C8 | C7 | C6 | 113.3° | 108.7° |
| C8 | C7 | H13 | 108.5° | 109.5° |
| C7 | C8 | H14 | 107.8° | 109.3° |
| C7 | C8 | H15 | 107.8° | 109.3° |
| O3 | S1 | N1 | 106.4° | 106.4° |
| O3 | S1 | O2 | 119.2° | 123.1° |
| N1 | S1 | O2 | 106.9° | 106.4° |
| S1 | N1 | C6 | 121.4° | 120.5° |
| N1 | C6 | C7 | 110.5° | 107.8° |
| N1 | C6 | H11 | 109.2° | 109.8° |
| N1 | C6 | H12 | 109.2° | 109.8° |
| O4 | C7 | C6 | 110.0° | 109.6° |
| O4 | C7 | H13 | 110.0° | 109.6° |
| C7 | O4 | H16 | 109.5° | 114.0° |
| C7 | C6 | H11 | 109.2° | 109.8° |
| C7 | C6 | H12 | 109.2° | 109.8° |
| C6 | C7 | H13 | 108.5° | 109.6° |
| H1 | C1 | O1 | 114.3° | 120.0° |
| H11 | C6 | H12 | 109.5° | 109.7° |
| H14 | C8 | H15 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C16 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 179.2° | 179.9° |
| C1 | C2 | C16 | BR1 | 1.4° | 0.0° |
| C1 | C2 | C16 | C15 | 178.6° | 179.9° |
| C2 | C1 | H1 | O1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H9 | 0.8° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C3 | C2 | C16 | BR1 | 179.3° | 180.0° |
| C3 | C2 | C16 | C15 | 0.7° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 177.9° | 179.9° |
| C2 | C3 | C4 | H10 | 179.8° | 179.9° |
| C3 | C2 | C1 | O1 | 2.1° | 0.3° |
| C16 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C16 | BR1 | C15 | 180.0° | 180.0° |
| C2 | C16 | C15 | C5 | 1.3° | 0.0° |
| C16 | C2 | C1 | H1 | 1.4° | 0.1° |
| C2 | C16 | C15 | H8 | 178.7° | 179.7° |
| C16 | C2 | C3 | H9 | 179.8° | 179.9° |
| C16 | C2 | C1 | O1 | 178.5° | 179.7° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C15 | 0.7° | 0.0° |
| C3 | C4 | C5 | S1 | 180.0° | 179.7° |
| BR1 | C16 | C15 | C5 | 178.8° | 180.0° |
| BR1 | C16 | C15 | H8 | 1.2° | 0.3° |
| C16 | C15 | C5 | C4 | 1.2° | 0.0° |
| C16 | C15 | C5 | H8 | 180.0° | 179.7° |
| C16 | C15 | C5 | S1 | 179.4° | 179.7° |
| C4 | C5 | C15 | S1 | 179.4° | 179.7° |
| C4 | C5 | S1 | O3 | 18.8° | 156.2° |
| C4 | C5 | S1 | N1 | 95.6° | 90.3° |
| C4 | C5 | S1 | O2 | 148.9° | 23.3° |
| C4 | C5 | C15 | H8 | 178.8° | 179.7° |
| C5 | C4 | C3 | H9 | 179.9° | 179.9° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C11 | C10 | C9 | C14 | 0.6° | 0.2° |
| C11 | C10 | C9 | C8 | 179.7° | 179.4° |
| C10 | C11 | C12 | H6 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.8° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.8° |
| C11 | C12 | C13 | H7 | 178.1° | 179.9° |
| C10 | C9 | C14 | C8 | 179.7° | 179.5° |
| C10 | C9 | C14 | C13 | 1.9° | 0.2° |
| C10 | C9 | C14 | N1 | 179.8° | 179.7° |
| C10 | C9 | C8 | C7 | 151.8° | 159.4° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H14 | 30.8° | 39.2° |
| C10 | C9 | C8 | H15 | 87.2° | 80.3° |
| C12 | C13 | C14 | C9 | 2.5° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | N1 | 179.7° | 179.8° |
| C13 | C12 | C11 | H5 | 179.4° | 179.9° |
| C15 | C5 | S1 | O3 | 160.5° | 23.5° |
| C15 | C5 | S1 | N1 | 85.0° | 90.0° |
| C15 | C5 | S1 | O2 | 30.4° | 156.4° |
| C15 | C5 | C4 | H10 | 179.3° | 180.0° |
| C5 | S1 | N1 | C14 | 6.7° | 84.9° |
| C5 | S1 | O3 | N1 | 115.4° | 114.1° |
| C5 | S1 | O3 | O2 | 123.8° | 122.9° |
| C5 | S1 | N1 | O2 | 116.5° | 113.5° |
| C5 | S1 | N1 | C6 | 167.4° | 95.1° |
| S1 | C5 | C15 | H8 | 0.6° | 0.0° |
| S1 | C5 | C4 | H10 | 0.1° | 0.3° |
| C9 | C14 | C13 | N1 | 177.7° | 179.9° |
| C14 | C9 | C8 | C7 | 28.5° | 21.1° |
| C9 | C14 | N1 | S1 | 128.2° | 166.4° |
| C9 | C14 | N1 | C6 | 46.3° | 13.6° |
| C14 | C9 | C10 | H4 | 179.4° | 180.0° |
| C9 | C14 | C13 | H7 | 177.5° | 179.9° |
| C14 | C9 | C8 | H14 | 149.5° | 141.3° |
| C14 | C9 | C8 | H15 | 92.5° | 99.2° |
| C8 | C9 | C14 | C13 | 178.4° | 179.3° |
| C8 | C9 | C14 | N1 | 0.5° | 0.8° |
| C9 | C8 | C7 | H14 | 121.0° | 120.0° |
| C9 | C8 | C7 | H15 | 121.0° | 120.4° |
| C9 | C8 | C7 | O4 | 129.6° | 68.2° |
| C9 | C8 | C7 | C6 | 8.5° | 51.7° |
| C8 | C9 | C10 | H4 | 0.3° | 0.4° |
| C9 | C8 | C7 | H13 | 112.1° | 171.4° |
| C9 | C8 | H14 | H15 | 116.9° | 119.6° |
| C13 | C14 | N1 | S1 | 53.9° | 13.5° |
| C13 | C14 | N1 | C6 | 131.5° | 166.5° |
| C14 | C13 | C12 | H6 | 178.2° | 180.0° |
| C14 | N1 | S1 | O3 | 121.8° | 161.5° |
| C14 | N1 | S1 | C6 | 174.1° | 180.0° |
| C14 | N1 | S1 | O2 | 109.8° | 28.6° |
| C14 | N1 | C6 | C7 | 64.7° | 44.7° |
| N1 | C14 | C13 | H7 | 0.3° | 0.2° |
| C14 | N1 | C6 | H11 | 175.2° | 74.9° |
| C14 | N1 | C6 | H12 | 55.5° | 164.3° |
| C8 | C7 | C6 | N1 | 35.2° | 63.4° |
| C8 | C7 | O4 | C6 | 123.2° | 119.4° |
| C8 | C7 | O4 | H13 | 117.4° | 120.3° |
| C8 | C7 | C6 | H13 | 120.6° | 119.6° |
| C8 | C7 | C6 | H11 | 155.4° | 56.3° |
| C8 | C7 | C6 | H12 | 84.9° | 177.1° |
| C7 | C8 | H14 | H15 | 117.0° | 119.6° |
| C8 | C7 | O4 | H16 | 180.0° | 60.6° |
| O3 | S1 | N1 | O2 | 128.4° | 132.9° |
| O3 | S1 | N1 | C6 | 52.2° | 18.5° |
| S1 | N1 | C6 | C7 | 110.2° | 135.3° |
| S1 | N1 | C6 | H11 | 9.9° | 105.1° |
| S1 | N1 | C6 | H12 | 129.6° | 15.7° |
| O2 | S1 | N1 | C6 | 76.1° | 151.4° |
| N1 | C6 | C7 | O4 | 83.8° | 56.7° |
| N1 | C6 | C7 | H11 | 120.2° | 119.7° |
| N1 | C6 | C7 | H12 | 120.2° | 119.6° |
| N1 | C6 | H11 | H12 | 119.5° | 120.8° |
| N1 | C6 | C7 | H13 | 155.8° | 177.0° |
| O4 | C7 | C6 | H13 | 120.3° | 120.3° |
| O4 | C7 | C6 | H11 | 36.3° | 176.4° |
| O4 | C7 | C6 | H12 | 156.0° | 62.9° |
| O4 | C7 | C8 | H14 | 109.5° | 51.8° |
| O4 | C7 | C8 | H15 | 8.6° | 171.3° |
| C7 | C6 | H11 | H12 | 119.5° | 120.8° |
| C6 | C7 | C8 | H14 | 129.5° | 171.7° |
| C6 | C7 | C8 | H15 | 112.5° | 68.7° |
| C6 | C7 | O4 | H16 | 56.9° | 180.0° |
| H4 | C10 | C11 | H5 | 0.0° | 0.3° |
| H5 | C11 | C12 | H6 | 0.6° | 0.1° |
| H6 | C12 | C13 | H7 | 1.9° | 0.0° |
| H9 | C3 | C4 | H10 | 0.2° | 0.0° |
| H11 | C6 | C7 | H13 | 84.0° | 63.3° |
| H12 | C6 | C7 | H13 | 35.7° | 57.4° |
| H13 | C7 | C8 | H14 | 8.9° | 68.6° |
| H13 | C7 | C8 | H15 | 127.0° | 50.9° |
| H13 | C7 | O4 | H16 | 62.6° | 59.7° |
