B82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O26 | doub | 1.42Å | 1.45Å | |
| S1 | C2 | sing | 1.76Å | 1.84Å | |
| O25 | S1 | doub | 1.42Å | 1.45Å | |
| N20 | S1 | sing | 1.66Å | 1.77Å | |
| N20 | C21 | sing | 1.47Å | 1.57Å | |
| C23 | N20 | sing | 1.47Å | 1.52Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C2 | C18 | sing | 1.39Å | 1.50Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C18 | BR | sing | 1.89Å | 1.91Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | C16 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C5 | N6 | sing | 1.35Å | 1.41Å | |
| O15 | C5 | doub | 1.22Å | 1.23Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C7 | N6 | sing | 1.39Å | 1.44Å | |
| C7 | C8 | sing | 1.40Å | 1.48Å | Aromatic |
| C14 | C7 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C8 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.47Å | 1.54Å | |
| C9 | O45 | doub | 1.22Å | 1.27Å | |
| C9 | O10 | sing | 1.35Å | 1.27Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | S1 | C2 | 106.8° | 106.4° |
| O26 | S1 | O25 | 116.9° | 123.2° |
| O26 | S1 | N20 | 109.1° | 106.4° |
| C2 | S1 | O25 | 105.8° | 106.4° |
| C2 | S1 | N20 | 108.6° | 107.2° |
| S1 | C2 | C18 | 125.7° | 119.9° |
| S1 | C2 | C3 | 116.7° | 119.9° |
| O25 | S1 | N20 | 109.5° | 106.4° |
| S1 | N20 | C21 | 109.1° | 120.0° |
| S1 | N20 | C23 | 115.1° | 120.0° |
| C21 | N20 | C23 | 113.2° | 120.0° |
| N20 | C21 | H21 | 106.2° | 109.5° |
| N20 | C21 | C22 | 119.6° | 109.4° |
| N20 | C21 | H18 | 106.2° | 109.5° |
| N20 | C23 | H23 | 108.1° | 109.4° |
| N20 | C23 | H23A | 108.1° | 109.4° |
| N20 | C23 | C24 | 113.6° | 109.5° |
| H23 | C23 | H23A | 110.8° | 109.5° |
| H23 | C23 | C24 | 108.1° | 109.5° |
| H23A | C23 | C24 | 108.1° | 109.5° |
| C23 | C24 | H24 | 109.5° | 109.5° |
| C23 | C24 | H24A | 109.5° | 109.5° |
| C23 | C24 | H24B | 109.4° | 109.5° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| H21 | C21 | C22 | 106.2° | 109.5° |
| H21 | C21 | H18 | 112.5° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H22A | 109.4° | 109.5° |
| C22 | C21 | H18 | 106.2° | 109.5° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H19 | 109.5° | 109.5° |
| H22A | C22 | H19 | 109.5° | 109.4° |
| C2 | C18 | C17 | 119.8° | 120.2° |
| C2 | C18 | BR | 127.4° | 119.9° |
| C18 | C2 | C3 | 117.7° | 120.1° |
| C17 | C18 | BR | 112.8° | 119.9° |
| C18 | C17 | H17 | 119.5° | 119.9° |
| C18 | C17 | C16 | 121.0° | 120.2° |
| H17 | C17 | C16 | 119.5° | 119.9° |
| C17 | C16 | H16 | 119.9° | 120.1° |
| C17 | C16 | C4 | 120.2° | 119.9° |
| H16 | C16 | C4 | 119.9° | 120.1° |
| C16 | C4 | C5 | 121.4° | 120.2° |
| C16 | C4 | C3 | 120.2° | 119.7° |
| C4 | C5 | N6 | 112.7° | 120.0° |
| C4 | C5 | O15 | 119.0° | 120.0° |
| C5 | C4 | C3 | 118.4° | 120.1° |
| N6 | C5 | O15 | 128.3° | 120.0° |
| C5 | N6 | HN6 | 115.3° | 120.0° |
| C5 | N6 | C7 | 129.5° | 120.0° |
| HN6 | N6 | C7 | 115.3° | 120.0° |
| N6 | C7 | C8 | 118.7° | 120.1° |
| N6 | C7 | C14 | 122.8° | 120.2° |
| C8 | C7 | C14 | 118.5° | 119.7° |
| C7 | C8 | C11 | 118.1° | 119.6° |
| C7 | C8 | C9 | 124.5° | 120.3° |
| C7 | C14 | H14 | 119.1° | 120.0° |
| C7 | C14 | C13 | 121.7° | 120.0° |
| H14 | C14 | C13 | 119.2° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.4° |
| C14 | C13 | H13 | 120.0° | 119.7° |
| C12 | C13 | H13 | 120.0° | 119.8° |
| C13 | C12 | C11 | 120.5° | 120.3° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C11 | C12 | H12 | 119.8° | 119.8° |
| C12 | C11 | C8 | 121.3° | 119.9° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| C8 | C11 | H11 | 119.4° | 120.0° |
| C11 | C8 | C9 | 117.5° | 120.2° |
| C8 | C9 | O45 | 117.8° | 120.0° |
| C8 | C9 | O10 | 117.8° | 120.1° |
| O45 | C9 | O10 | 124.4° | 120.0° |
| C9 | O10 | HO10 | 109.5° | 117.0° |
| C2 | C3 | C4 | 121.2° | 119.8° |
| C2 | C3 | H3 | 119.4° | 120.1° |
| C4 | C3 | H3 | 119.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | S1 | C2 | O25 | 125.2° | 133.0° |
| O26 | S1 | C2 | N20 | 117.5° | 113.6° |
| O26 | S1 | O25 | N20 | 124.5° | 123.0° |
| O26 | S1 | N20 | C21 | 51.9° | 152.4° |
| O26 | S1 | N20 | C23 | 179.6° | 27.6° |
| O26 | S1 | C2 | C18 | 30.6° | 51.6° |
| O26 | S1 | C2 | C3 | 149.5° | 128.6° |
| C2 | S1 | O25 | N20 | 116.8° | 114.0° |
| C2 | S1 | N20 | C21 | 64.2° | 94.1° |
| C2 | S1 | N20 | C23 | 64.4° | 85.9° |
| S1 | C2 | C18 | C3 | 180.0° | 179.8° |
| S1 | C2 | C18 | C17 | 180.0° | 180.0° |
| S1 | C2 | C18 | BR | 0.2° | 0.0° |
| S1 | C2 | C3 | C4 | 179.9° | 179.7° |
| S1 | C2 | C3 | H3 | 0.1° | 0.1° |
| O25 | S1 | N20 | C21 | 179.2° | 19.4° |
| O25 | S1 | N20 | C23 | 50.6° | 160.6° |
| O25 | S1 | C2 | C18 | 155.7° | 81.4° |
| O25 | S1 | C2 | C3 | 24.3° | 98.4° |
| S1 | N20 | C21 | C23 | 129.6° | 180.0° |
| S1 | N20 | C23 | H23 | 6.6° | 145.0° |
| S1 | N20 | C23 | H23A | 126.7° | 25.0° |
| S1 | N20 | C23 | C24 | 113.3° | 95.0° |
| S1 | N20 | C21 | H21 | 9.1° | 141.0° |
| S1 | N20 | C21 | C22 | 129.1° | 99.0° |
| N20 | S1 | C2 | C18 | 86.9° | 165.1° |
| N20 | S1 | C2 | C3 | 93.1° | 15.1° |
| S1 | N20 | C21 | H18 | 110.9° | 21.0° |
| C21 | N20 | C23 | H23 | 119.9° | 35.0° |
| C21 | N20 | C23 | H23A | 0.2° | 155.0° |
| C21 | N20 | C23 | C24 | 120.1° | 85.0° |
| N20 | C21 | H21 | C22 | 128.4° | 120.0° |
| N20 | C21 | H21 | H18 | 115.8° | 120.0° |
| N20 | C21 | C22 | H18 | 120.0° | 120.0° |
| N20 | C21 | C22 | H22 | 180.0° | 60.0° |
| N20 | C21 | C22 | H22A | 60.0° | 60.1° |
| N20 | C21 | C22 | H19 | 60.0° | 180.0° |
| N20 | C23 | H23 | H23A | 118.3° | 119.9° |
| N20 | C23 | H23 | C24 | 123.4° | 120.0° |
| N20 | C23 | H23A | C24 | 123.4° | 120.0° |
| N20 | C23 | C24 | H24 | 180.0° | 60.0° |
| N20 | C23 | C24 | H24A | 60.0° | 180.0° |
| N20 | C23 | C24 | H24B | 60.0° | 60.0° |
| C23 | N20 | C21 | H21 | 120.5° | 39.0° |
| C23 | N20 | C21 | C22 | 0.5° | 81.0° |
| C23 | N20 | C21 | H18 | 119.5° | 159.0° |
| H23 | C23 | H23A | C24 | 118.3° | 120.0° |
| H23 | C23 | C24 | H24 | 60.0° | 60.0° |
| H23 | C23 | C24 | H24A | 180.0° | 60.0° |
| H23 | C23 | C24 | H24B | 60.0° | 180.0° |
| H23A | C23 | C24 | H24 | 60.0° | 179.9° |
| H23A | C23 | C24 | H24A | 60.0° | 60.0° |
| H23A | C23 | C24 | H24B | 180.0° | 60.0° |
| C23 | C24 | H24 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 119.9° |
| H21 | C21 | C22 | H18 | 120.0° | 120.0° |
| H21 | C21 | C22 | H22 | 60.0° | 180.0° |
| H21 | C21 | C22 | H22A | 180.0° | 60.0° |
| H21 | C21 | C22 | H19 | 60.0° | 60.0° |
| C21 | C22 | H22 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H19 | 120.0° | 120.0° |
| C21 | C22 | H22A | H19 | 120.0° | 120.0° |
| H22 | C22 | H22A | H19 | 120.0° | 120.0° |
| H22 | C22 | C21 | H18 | 60.0° | 60.0° |
| H22A | C22 | C21 | H18 | 60.0° | 180.0° |
| C2 | C18 | C17 | BR | 179.9° | 179.9° |
| C2 | C18 | C17 | H17 | 179.9° | 179.9° |
| C2 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C2 | C3 | C4 | 0.1° | 0.5° |
| C18 | C2 | C3 | H3 | 179.9° | 179.7° |
| C18 | C17 | H17 | C16 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C18 | C17 | C16 | C4 | 0.0° | 0.1° |
| C17 | C18 | C2 | C3 | 0.1° | 0.2° |
| BR | C18 | C17 | H17 | 0.2° | 0.0° |
| BR | C18 | C17 | C16 | 179.8° | 180.0° |
| BR | C18 | C2 | C3 | 179.8° | 179.8° |
| H17 | C17 | C16 | H16 | 0.0° | 0.0° |
| H17 | C17 | C16 | C4 | 180.0° | 180.0° |
| C17 | C16 | H16 | C4 | 180.0° | 180.0° |
| C17 | C16 | C4 | C5 | 179.4° | 180.0° |
| C17 | C16 | C4 | C3 | 0.1° | 0.2° |
| H16 | C16 | C4 | C5 | 0.6° | 0.0° |
| H16 | C16 | C4 | C3 | 179.8° | 179.7° |
| C16 | C4 | C5 | C3 | 179.5° | 179.7° |
| C16 | C4 | C5 | N6 | 34.1° | 0.0° |
| C16 | C4 | C5 | O15 | 145.6° | 180.0° |
| C16 | C4 | C3 | C2 | 0.2° | 0.5° |
| C16 | C4 | C3 | H3 | 179.8° | 179.7° |
| C4 | C5 | N6 | O15 | 179.6° | 180.0° |
| C4 | C5 | N6 | HN6 | 0.5° | 4.9° |
| C4 | C5 | N6 | C7 | 179.5° | 175.1° |
| C5 | C4 | C3 | C2 | 179.4° | 179.8° |
| C5 | C4 | C3 | H3 | 0.6° | 0.0° |
| C5 | N6 | HN6 | C7 | 180.0° | 179.9° |
| C5 | N6 | C7 | C8 | 179.7° | 153.9° |
| C5 | N6 | C7 | C14 | 0.2° | 25.8° |
| N6 | C5 | C4 | C3 | 146.4° | 179.8° |
| O15 | C5 | N6 | HN6 | 179.9° | 175.1° |
| O15 | C5 | N6 | C7 | 0.1° | 5.0° |
| O15 | C5 | C4 | C3 | 34.0° | 0.3° |
| HN6 | N6 | C7 | C8 | 0.3° | 26.1° |
| HN6 | N6 | C7 | C14 | 179.8° | 154.2° |
| N6 | C7 | C8 | C14 | 179.9° | 179.7° |
| N6 | C7 | C14 | H14 | 0.1° | 0.1° |
| N6 | C7 | C14 | C13 | 179.9° | 179.9° |
| N6 | C7 | C8 | C11 | 179.9° | 179.8° |
| N6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C8 | C7 | C14 | H14 | 179.9° | 179.8° |
| C8 | C7 | C14 | C13 | 0.1° | 0.2° |
| C7 | C8 | C11 | C12 | 0.0° | 0.5° |
| C7 | C8 | C11 | C9 | 180.0° | 179.8° |
| C7 | C8 | C11 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | O45 | 13.2° | 4.8° |
| C7 | C8 | C9 | O10 | 166.8° | 175.2° |
| C7 | C14 | H14 | C13 | 180.0° | 180.0° |
| C7 | C14 | C13 | C12 | 0.0° | 0.0° |
| C7 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C7 | C8 | C11 | 0.1° | 0.5° |
| C14 | C7 | C8 | C9 | 179.9° | 179.7° |
| H14 | C14 | C13 | C12 | 180.0° | 180.0° |
| H14 | C14 | C13 | H13 | 0.0° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C8 | 0.1° | 0.3° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| C12 | C11 | C8 | H11 | 180.0° | 179.8° |
| C12 | C11 | C8 | C9 | 180.0° | 179.7° |
| H12 | C12 | C11 | C8 | 179.9° | 179.8° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| C11 | C8 | C9 | O45 | 166.8° | 174.9° |
| C11 | C8 | C9 | O10 | 13.2° | 5.0° |
| H11 | C11 | C8 | C9 | 0.0° | 0.1° |
| C8 | C9 | O45 | O10 | 180.0° | 179.9° |
| C8 | C9 | O10 | HO10 | 179.9° | 180.0° |
| O45 | C9 | O10 | HO10 | 0.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| H18 | C21 | C22 | H19 | 180.0° | 60.0° |
