A1BKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S2 | doub | 1.42Å | 1.42Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C1 | S2 | sing | 1.81Å | 1.80Å | |
| S2 | N5 | sing | 1.66Å | 1.64Å | |
| N5 | C6 | sing | 1.40Å | 1.39Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| BR9 | C8 | sing | 1.89Å | 1.86Å | |
| C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.41Å | |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| O14 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | doub | 1.36Å | 1.35Å | Aromatic |
| C15 | S19 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| S19 | C18 | sing | 1.71Å | 1.71Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S2 | O3 | 121.6° | 121.0° |
| O4 | S2 | C1 | 114.2° | 110.5° |
| O4 | S2 | N5 | 102.8° | 104.3° |
| O3 | S2 | C1 | 107.0° | 110.6° |
| O3 | S2 | N5 | 104.4° | 104.3° |
| C1 | S2 | N5 | 105.1° | 104.5° |
| S2 | C1 | H8 | 109.5° | 109.5° |
| S2 | C1 | H9 | 109.5° | 109.5° |
| S2 | C1 | H10 | 109.4° | 109.5° |
| S2 | N5 | C6 | 123.1° | 120.0° |
| S2 | N5 | H11 | 106.0° | 120.0° |
| N5 | C6 | C7 | 123.5° | 120.0° |
| N5 | C6 | C26 | 115.9° | 120.1° |
| C6 | N5 | H11 | 105.9° | 120.0° |
| C6 | C7 | C8 | 118.4° | 120.1° |
| C7 | C6 | C26 | 120.6° | 119.9° |
| C6 | C7 | H1 | 120.8° | 120.0° |
| C7 | C8 | BR9 | 120.7° | 120.0° |
| C7 | C8 | C10 | 121.9° | 120.1° |
| C8 | C7 | H1 | 120.8° | 120.0° |
| C6 | C26 | C11 | 121.2° | 119.9° |
| C6 | C26 | H7 | 119.4° | 120.1° |
| BR9 | C8 | C10 | 117.3° | 120.0° |
| C8 | C10 | C11 | 120.0° | 120.1° |
| C8 | C10 | H2 | 120.0° | 119.9° |
| C26 | C11 | C10 | 117.8° | 119.9° |
| C26 | C11 | N12 | 116.8° | 120.1° |
| C11 | C26 | H7 | 119.4° | 120.0° |
| C10 | C11 | N12 | 125.3° | 120.0° |
| C11 | C10 | H2 | 120.0° | 120.0° |
| C11 | N12 | C13 | 125.1° | 120.0° |
| C11 | N12 | H3 | 117.4° | 120.0° |
| N12 | C13 | O14 | 122.6° | 120.0° |
| N12 | C13 | C15 | 119.8° | 120.0° |
| C13 | N12 | H3 | 117.4° | 120.0° |
| O14 | C13 | C15 | 117.5° | 120.0° |
| C13 | C15 | C16 | 129.7° | 125.2° |
| C13 | C15 | S19 | 120.8° | 125.2° |
| C16 | C15 | S19 | 109.5° | 109.6° |
| C15 | C16 | C17 | 114.6° | 113.4° |
| C15 | C16 | H12 | 122.7° | 123.3° |
| C15 | S19 | C18 | 92.3° | 91.8° |
| C16 | C17 | C20 | 122.9° | 122.8° |
| C16 | C17 | C18 | 113.1° | 114.4° |
| C17 | C16 | H12 | 122.7° | 123.3° |
| S19 | C18 | C17 | 110.5° | 110.8° |
| S19 | C18 | H13 | 124.8° | 124.6° |
| C24 | C25 | C20 | 120.1° | 119.9° |
| C25 | C24 | C23 | 120.4° | 120.1° |
| C25 | C24 | H6 | 119.8° | 120.0° |
| C24 | C25 | H15 | 119.9° | 120.0° |
| C25 | C20 | C17 | 121.0° | 120.1° |
| C25 | C20 | C21 | 119.0° | 119.7° |
| C20 | C25 | H15 | 120.0° | 120.0° |
| C20 | C17 | C18 | 123.9° | 122.8° |
| C17 | C20 | C21 | 120.0° | 120.1° |
| C17 | C18 | H13 | 124.7° | 124.6° |
| C24 | C23 | C22 | 120.1° | 120.3° |
| C23 | C24 | H6 | 119.8° | 119.9° |
| C24 | C23 | H14 | 119.9° | 119.9° |
| C20 | C21 | C22 | 120.4° | 119.9° |
| C20 | C21 | H4 | 119.8° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.1° |
| C23 | C22 | H5 | 120.0° | 120.0° |
| C22 | C23 | H14 | 119.9° | 119.9° |
| C22 | C21 | H4 | 119.8° | 120.1° |
| C21 | C22 | H5 | 120.1° | 119.9° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S2 | O3 | C1 | 133.7° | 131.5° |
| O4 | S2 | O3 | N5 | 115.2° | 116.7° |
| O4 | S2 | C1 | N5 | 111.8° | 111.6° |
| O4 | S2 | N5 | C6 | 57.2° | 179.8° |
| O4 | S2 | C1 | H8 | 180.0° | 56.7° |
| O4 | S2 | C1 | H9 | 60.0° | 63.3° |
| O4 | S2 | C1 | H10 | 60.0° | 176.7° |
| O4 | S2 | N5 | H11 | 64.7° | 0.1° |
| O3 | S2 | C1 | N5 | 110.6° | 111.6° |
| O3 | S2 | N5 | C6 | 175.0° | 52.3° |
| O3 | S2 | C1 | H8 | 42.5° | 166.6° |
| O3 | S2 | C1 | H9 | 77.5° | 73.4° |
| O3 | S2 | C1 | H10 | 162.5° | 46.6° |
| O3 | S2 | N5 | H11 | 63.1° | 127.7° |
| C1 | S2 | N5 | C6 | 62.6° | 63.8° |
| S2 | C1 | H8 | H9 | 120.0° | 120.0° |
| S2 | C1 | H8 | H10 | 120.0° | 120.0° |
| S2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | S2 | N5 | H11 | 175.6° | 116.2° |
| S2 | N5 | C6 | H11 | 121.9° | 179.9° |
| S2 | N5 | C6 | C7 | 55.1° | 75.3° |
| S2 | N5 | C6 | C26 | 126.8° | 104.9° |
| N5 | S2 | C1 | H8 | 68.1° | 54.9° |
| N5 | S2 | C1 | H9 | 171.8° | 174.9° |
| N5 | S2 | C1 | H10 | 51.8° | 65.1° |
| N5 | C6 | C7 | C26 | 178.0° | 179.7° |
| N5 | C6 | C7 | C8 | 179.7° | 179.8° |
| N5 | C6 | C26 | C11 | 179.8° | 179.8° |
| N5 | C6 | C7 | H1 | 0.2° | 0.2° |
| N5 | C6 | C26 | H7 | 0.2° | 0.2° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | BR9 | 179.6° | 180.0° |
| C6 | C7 | C8 | C10 | 2.8° | 0.0° |
| C7 | C6 | C26 | C11 | 1.7° | 0.0° |
| C7 | C6 | C26 | H7 | 178.3° | 179.9° |
| C7 | C6 | N5 | H11 | 66.7° | 104.8° |
| C8 | C7 | C6 | C26 | 2.3° | 0.1° |
| C7 | C8 | BR9 | C10 | 177.8° | 180.0° |
| C7 | C8 | C10 | C11 | 2.7° | 0.0° |
| C7 | C8 | C10 | H2 | 177.3° | 180.0° |
| C6 | C26 | C11 | H7 | 180.0° | 180.0° |
| C6 | C26 | C11 | C10 | 1.5° | 0.0° |
| C6 | C26 | C11 | N12 | 178.7° | 180.0° |
| C26 | C6 | C7 | H1 | 177.7° | 180.0° |
| C26 | C6 | N5 | H11 | 111.3° | 75.0° |
| BR9 | C8 | C10 | C11 | 179.6° | 180.0° |
| BR9 | C8 | C7 | H1 | 0.4° | 0.0° |
| BR9 | C8 | C10 | H2 | 0.4° | 0.1° |
| C8 | C10 | C11 | C26 | 2.0° | 0.0° |
| C8 | C10 | C11 | H2 | 180.0° | 180.0° |
| C8 | C10 | C11 | N12 | 178.9° | 180.0° |
| C10 | C8 | C7 | H1 | 177.2° | 180.0° |
| C26 | C11 | C10 | N12 | 176.9° | 180.0° |
| C26 | C11 | N12 | C13 | 176.6° | 36.0° |
| C26 | C11 | C10 | H2 | 178.0° | 180.0° |
| C26 | C11 | N12 | H3 | 3.4° | 144.0° |
| C10 | C11 | N12 | C13 | 6.5° | 144.0° |
| C10 | C11 | N12 | H3 | 173.5° | 36.0° |
| C10 | C11 | C26 | H7 | 178.5° | 180.0° |
| C11 | N12 | C13 | H3 | 180.0° | 180.0° |
| C11 | N12 | C13 | O14 | 1.2° | 4.8° |
| C11 | N12 | C13 | C15 | 178.2° | 175.2° |
| N12 | C11 | C10 | H2 | 1.1° | 0.1° |
| N12 | C11 | C26 | H7 | 1.3° | 0.0° |
| N12 | C13 | O14 | C15 | 179.4° | 180.0° |
| N12 | C13 | C15 | C16 | 3.7° | 180.0° |
| N12 | C13 | C15 | S19 | 174.8° | 0.3° |
| O14 | C13 | C15 | C16 | 176.8° | 0.0° |
| O14 | C13 | C15 | S19 | 4.6° | 179.7° |
| O14 | C13 | N12 | H3 | 178.8° | 175.2° |
| C13 | C15 | C16 | S19 | 178.6° | 179.7° |
| C13 | C15 | C16 | C17 | 179.8° | 180.0° |
| C13 | C15 | S19 | C18 | 179.7° | 180.0° |
| C15 | C13 | N12 | H3 | 1.8° | 4.8° |
| C13 | C15 | C16 | H12 | 0.2° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | S19 | C18 | 0.9° | 0.2° |
| C15 | C16 | C17 | C20 | 179.1° | 179.8° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| S19 | C15 | C16 | C17 | 1.1° | 0.2° |
| C15 | S19 | C18 | C17 | 0.5° | 0.2° |
| S19 | C15 | C16 | H12 | 178.8° | 179.8° |
| C15 | S19 | C18 | H13 | 179.5° | 179.8° |
| C16 | C17 | C18 | S19 | 0.0° | 0.1° |
| C16 | C17 | C20 | C25 | 32.9° | 0.2° |
| C16 | C17 | C20 | C18 | 178.2° | 179.9° |
| C16 | C17 | C20 | C21 | 145.3° | 179.9° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| S19 | C18 | C17 | C20 | 178.4° | 180.0° |
| S19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C24 | C25 | C20 | H15 | 180.0° | 179.4° |
| C24 | C25 | C20 | C17 | 179.4° | 179.7° |
| C25 | C24 | C23 | H6 | 180.0° | 179.7° |
| C24 | C25 | C20 | C21 | 1.1° | 0.6° |
| C25 | C24 | C23 | C22 | 0.0° | 0.3° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C25 | C20 | C17 | C21 | 178.3° | 179.7° |
| C25 | C20 | C17 | C18 | 148.8° | 179.7° |
| C20 | C25 | C24 | C23 | 0.5° | 0.6° |
| C25 | C20 | C21 | C22 | 1.3° | 0.3° |
| C25 | C20 | C21 | H4 | 178.7° | 179.8° |
| C20 | C25 | C24 | H6 | 179.5° | 179.7° |
| C17 | C20 | C21 | C22 | 179.6° | 180.0° |
| C17 | C20 | C21 | H4 | 0.4° | 0.1° |
| C20 | C17 | C16 | H12 | 0.8° | 0.2° |
| C20 | C17 | C18 | H13 | 1.6° | 0.0° |
| C17 | C20 | C25 | H15 | 0.6° | 0.3° |
| C18 | C17 | C20 | C21 | 32.9° | 0.0° |
| C18 | C17 | C16 | H12 | 179.2° | 180.0° |
| C24 | C23 | C22 | H14 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | H5 | 179.8° | 179.9° |
| C23 | C24 | C25 | H15 | 179.5° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | H4 | 180.0° | 179.9° |
| C20 | C21 | C22 | H5 | 179.1° | 179.9° |
| C21 | C20 | C25 | H15 | 178.8° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | H4 | 179.1° | 180.0° |
| C22 | C23 | C24 | H6 | 180.0° | 180.0° |
| C21 | C22 | C23 | H14 | 179.8° | 179.7° |
| H4 | C21 | C22 | H5 | 0.9° | 0.0° |
| H5 | C22 | C23 | H14 | 0.2° | 0.3° |
| H6 | C24 | C23 | H14 | 0.0° | 0.3° |
| H6 | C24 | C25 | H15 | 0.5° | 0.3° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
