A1BLB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| O4 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | C11 | sing | 1.81Å | 1.76Å | |
| S1 | C10 | sing | 1.76Å | 1.77Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | O2 | sing | 1.43Å | 1.40Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.40Å | 1.41Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| N1 | C1 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.37Å | 1.39Å | |
| N2 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C16 | sing | 1.46Å | 1.46Å | |
| N3 | C5 | sing | 1.38Å | 1.36Å | |
| C4 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.50Å | |
| C16 | C15 | doub | 1.37Å | 1.37Å | |
| C22 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C13 | sing | 1.32Å | 1.31Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.74Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL2 | sing | 1.74Å | 1.74Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O4 | 118.3° | 121.0° |
| O3 | S1 | C11 | 108.5° | 110.5° |
| O3 | S1 | C10 | 107.9° | 104.2° |
| O4 | S1 | C11 | 108.3° | 110.6° |
| O4 | S1 | C10 | 108.1° | 104.3° |
| C11 | S1 | C10 | 105.0° | 104.5° |
| S1 | C11 | H8 | 109.5° | 109.5° |
| S1 | C11 | H9 | 109.5° | 109.4° |
| S1 | C11 | H10 | 109.5° | 109.5° |
| S1 | C10 | C9 | 119.3° | 120.0° |
| S1 | C10 | C12 | 119.3° | 119.9° |
| C10 | C9 | C8 | 119.0° | 120.1° |
| C9 | C10 | C12 | 121.4° | 120.1° |
| C10 | C9 | H17 | 120.5° | 119.9° |
| C9 | C8 | C7 | 120.4° | 120.1° |
| C9 | C8 | H3 | 119.8° | 120.0° |
| C8 | C9 | H17 | 120.5° | 120.0° |
| C10 | C12 | C6 | 119.1° | 120.0° |
| C10 | C12 | H11 | 120.4° | 120.0° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | H2 | 119.9° | 120.0° |
| C7 | C8 | H3 | 119.8° | 119.9° |
| C12 | C6 | C7 | 120.0° | 119.8° |
| C12 | C6 | N3 | 122.8° | 120.1° |
| C6 | C12 | H11 | 120.5° | 120.0° |
| C2 | C3 | O2 | 111.6° | 109.5° |
| C3 | C2 | N1 | 113.7° | 109.5° |
| C3 | C2 | H13 | 108.4° | 109.4° |
| C3 | C2 | H14 | 108.4° | 109.5° |
| C2 | C3 | H15 | 108.9° | 109.5° |
| C2 | C3 | H16 | 108.9° | 109.4° |
| O2 | C3 | H15 | 108.9° | 109.5° |
| O2 | C3 | H16 | 108.9° | 109.5° |
| C3 | O2 | H18 | 109.5° | 114.0° |
| C2 | N1 | C1 | 116.7° | 119.7° |
| C2 | N1 | C4 | 121.0° | 119.6° |
| N1 | C2 | H13 | 108.4° | 109.5° |
| N1 | C2 | H14 | 108.4° | 109.5° |
| C7 | C6 | N3 | 117.2° | 120.1° |
| C6 | C7 | H2 | 119.9° | 120.1° |
| C6 | N3 | C5 | 134.2° | 120.0° |
| C6 | N3 | H1 | 112.9° | 120.0° |
| O1 | C1 | N1 | 119.5° | 119.8° |
| O1 | C1 | C16 | 121.9° | 119.9° |
| C1 | N1 | C4 | 122.2° | 120.6° |
| N1 | C1 | C16 | 118.5° | 120.3° |
| N1 | C4 | N2 | 118.0° | 120.9° |
| N1 | C4 | C14 | 119.7° | 120.4° |
| C4 | N2 | C5 | 116.4° | 120.5° |
| N2 | C4 | C14 | 122.3° | 118.7° |
| N2 | C5 | N3 | 122.1° | 118.8° |
| N2 | C5 | N4 | 125.3° | 122.4° |
| C1 | C16 | C17 | 120.8° | 120.2° |
| C1 | C16 | C15 | 119.1° | 119.4° |
| N3 | C5 | N4 | 112.2° | 118.8° |
| C5 | N3 | H1 | 112.9° | 120.0° |
| C4 | C14 | C15 | 118.6° | 120.2° |
| C4 | C14 | C13 | 115.9° | 118.6° |
| C5 | N4 | C13 | 117.9° | 121.2° |
| C17 | C16 | C15 | 120.0° | 120.3° |
| C16 | C17 | C22 | 120.5° | 120.1° |
| C16 | C17 | C18 | 122.5° | 120.1° |
| C16 | C15 | C14 | 121.8° | 119.0° |
| C16 | C15 | H5 | 119.1° | 120.5° |
| C17 | C22 | C21 | 121.9° | 119.9° |
| C22 | C17 | C18 | 117.1° | 119.8° |
| C17 | C22 | H7 | 119.1° | 120.1° |
| C22 | C21 | C20 | 119.0° | 120.2° |
| C22 | C21 | H6 | 120.5° | 119.9° |
| C21 | C22 | H7 | 119.1° | 120.1° |
| C15 | C14 | C13 | 125.4° | 121.2° |
| C14 | C15 | H5 | 119.1° | 120.5° |
| C14 | C13 | N4 | 122.1° | 118.6° |
| C14 | C13 | H4 | 118.9° | 120.7° |
| C17 | C18 | C19 | 121.9° | 119.9° |
| C17 | C18 | CL1 | 121.8° | 120.1° |
| C21 | C20 | C19 | 121.3° | 120.2° |
| C21 | C20 | CL2 | 120.2° | 119.9° |
| C20 | C21 | H6 | 120.5° | 119.9° |
| N4 | C13 | H4 | 118.9° | 120.7° |
| C19 | C18 | CL1 | 116.1° | 120.0° |
| C18 | C19 | C20 | 118.8° | 120.1° |
| C18 | C19 | H12 | 120.6° | 120.0° |
| C19 | C20 | CL2 | 118.5° | 119.9° |
| C20 | C19 | H12 | 120.6° | 119.9° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O4 | C11 | 123.9° | 131.5° |
| O3 | S1 | O4 | C10 | 122.8° | 116.7° |
| O3 | S1 | C11 | C10 | 115.2° | 111.6° |
| O3 | S1 | C10 | C9 | 39.1° | 26.1° |
| O3 | S1 | C10 | C12 | 141.3° | 154.0° |
| O3 | S1 | C11 | H8 | 180.0° | 68.4° |
| O3 | S1 | C11 | H9 | 60.0° | 171.6° |
| O3 | S1 | C11 | H10 | 60.0° | 51.7° |
| O4 | S1 | C11 | C10 | 115.3° | 111.7° |
| O4 | S1 | C10 | C9 | 89.9° | 153.9° |
| O4 | S1 | C10 | C12 | 89.7° | 26.2° |
| O4 | S1 | C11 | H8 | 50.4° | 68.3° |
| O4 | S1 | C11 | H9 | 170.4° | 51.7° |
| O4 | S1 | C11 | H10 | 69.6° | 171.6° |
| C11 | S1 | C10 | C9 | 154.7° | 89.9° |
| C11 | S1 | C10 | C12 | 25.7° | 90.0° |
| S1 | C11 | H8 | H9 | 120.0° | 119.9° |
| S1 | C11 | H8 | H10 | 120.0° | 120.1° |
| S1 | C11 | H9 | H10 | 120.0° | 120.0° |
| S1 | C10 | C9 | C12 | 179.6° | 179.9° |
| S1 | C10 | C9 | C8 | 179.8° | 179.7° |
| S1 | C10 | C12 | C6 | 179.2° | 180.0° |
| C10 | S1 | C11 | H8 | 64.9° | 180.0° |
| C10 | S1 | C11 | H9 | 55.1° | 60.0° |
| C10 | S1 | C11 | H10 | 175.2° | 59.9° |
| S1 | C10 | C12 | H11 | 0.8° | 0.1° |
| S1 | C10 | C9 | H17 | 0.2° | 0.1° |
| C10 | C9 | C8 | H17 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.7° | 0.4° |
| C9 | C10 | C12 | C6 | 0.4° | 0.1° |
| C10 | C9 | C8 | H3 | 179.3° | 179.8° |
| C9 | C10 | C12 | H11 | 179.6° | 180.0° |
| C8 | C9 | C10 | C12 | 0.2° | 0.4° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.6° | 0.1° |
| C9 | C8 | C7 | H2 | 179.4° | 180.0° |
| C10 | C12 | C6 | H11 | 180.0° | 179.9° |
| C10 | C12 | C6 | C7 | 0.5° | 0.2° |
| C10 | C12 | C6 | N3 | 179.5° | 180.0° |
| C12 | C10 | C9 | H17 | 179.8° | 180.0° |
| C8 | C7 | C6 | C12 | 0.0° | 0.2° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | N3 | 179.1° | 180.0° |
| C7 | C8 | C9 | H17 | 179.3° | 180.0° |
| C12 | C6 | C7 | N3 | 179.1° | 179.8° |
| C12 | C6 | N3 | C5 | 8.2° | 34.0° |
| C12 | C6 | N3 | H1 | 171.8° | 145.9° |
| C12 | C6 | C7 | H2 | 180.0° | 179.8° |
| C2 | C3 | O2 | H15 | 120.3° | 120.0° |
| C2 | C3 | O2 | H16 | 120.3° | 120.0° |
| C3 | C2 | N1 | H13 | 120.6° | 120.0° |
| C3 | C2 | N1 | H14 | 120.6° | 120.0° |
| C3 | C2 | N1 | C1 | 93.0° | 90.0° |
| C3 | C2 | N1 | C4 | 86.8° | 89.7° |
| C3 | C2 | H13 | H14 | 118.1° | 120.0° |
| C2 | C3 | H15 | H16 | 119.0° | 120.0° |
| C2 | C3 | O2 | H18 | 180.0° | 179.9° |
| O2 | C3 | C2 | N1 | 73.0° | 65.0° |
| O2 | C3 | C2 | H13 | 47.6° | 55.0° |
| O2 | C3 | C2 | H14 | 166.4° | 175.0° |
| O2 | C3 | H15 | H16 | 119.0° | 120.0° |
| C2 | N1 | C1 | O1 | 2.0° | 0.3° |
| C2 | N1 | C1 | C4 | 179.8° | 179.7° |
| C2 | N1 | C4 | N2 | 0.2° | 0.3° |
| C2 | N1 | C1 | C16 | 177.4° | 179.7° |
| C2 | N1 | C4 | C14 | 179.7° | 179.7° |
| N1 | C2 | H13 | H14 | 118.0° | 120.0° |
| N1 | C2 | C3 | H15 | 47.3° | 175.0° |
| N1 | C2 | C3 | H16 | 166.7° | 55.0° |
| C7 | C6 | N3 | C5 | 170.9° | 146.2° |
| C7 | C6 | N3 | H1 | 9.1° | 33.9° |
| C6 | C7 | C8 | H3 | 179.3° | 179.9° |
| C7 | C6 | C12 | H11 | 179.5° | 179.7° |
| C6 | N3 | C5 | N2 | 9.8° | 174.5° |
| C6 | N3 | C5 | H1 | 180.0° | 179.9° |
| C6 | N3 | C5 | N4 | 163.8° | 5.6° |
| N3 | C6 | C7 | H2 | 0.9° | 0.0° |
| N3 | C6 | C12 | H11 | 0.5° | 0.1° |
| O1 | C1 | N1 | C16 | 175.4° | 180.0° |
| O1 | C1 | N1 | C4 | 178.2° | 180.0° |
| O1 | C1 | C16 | C17 | 3.5° | 0.1° |
| O1 | C1 | C16 | C15 | 178.9° | 180.0° |
| C1 | N1 | C4 | N2 | 179.6° | 180.0° |
| C1 | N1 | C4 | C14 | 0.5° | 0.0° |
| N1 | C1 | C16 | C17 | 178.8° | 180.0° |
| N1 | C1 | C16 | C15 | 3.6° | 0.0° |
| C1 | N1 | C2 | H13 | 146.4° | 150.0° |
| C1 | N1 | C2 | H14 | 27.6° | 30.1° |
| N1 | C4 | N2 | C14 | 179.9° | 180.0° |
| N1 | C4 | N2 | C5 | 178.1° | 180.0° |
| C4 | N1 | C1 | C16 | 2.8° | 0.0° |
| N1 | C4 | C14 | C15 | 1.1° | 0.0° |
| N1 | C4 | C14 | C13 | 179.7° | 180.0° |
| C4 | N1 | C2 | H13 | 33.8° | 30.3° |
| C4 | N1 | C2 | H14 | 152.6° | 150.2° |
| C4 | N2 | C5 | N3 | 176.3° | 180.0° |
| C4 | N2 | C5 | N4 | 3.6° | 0.0° |
| N2 | C4 | C14 | C15 | 178.9° | 179.9° |
| N2 | C4 | C14 | C13 | 0.4° | 0.0° |
| N2 | C5 | N3 | N4 | 173.6° | 180.0° |
| C5 | N2 | C4 | C14 | 2.0° | 0.0° |
| N2 | C5 | N4 | C13 | 3.4° | 0.0° |
| N2 | C5 | N3 | H1 | 170.2° | 5.5° |
| C1 | C16 | C17 | C15 | 177.6° | 179.9° |
| C1 | C16 | C17 | C22 | 34.6° | 75.3° |
| C1 | C16 | C15 | C14 | 2.1° | 0.0° |
| C1 | C16 | C17 | C18 | 145.3° | 105.1° |
| C1 | C16 | C15 | H5 | 177.9° | 180.0° |
| N3 | C5 | N4 | C13 | 176.7° | 180.0° |
| C4 | C14 | C15 | C16 | 0.2° | 0.0° |
| C4 | C14 | C15 | C13 | 179.2° | 179.9° |
| C4 | C14 | C13 | N4 | 0.2° | 0.1° |
| C4 | C14 | C13 | H4 | 179.8° | 180.0° |
| C4 | C14 | C15 | H5 | 179.8° | 180.0° |
| C5 | N4 | C13 | C14 | 1.5° | 0.1° |
| N4 | C5 | N3 | H1 | 16.2° | 174.5° |
| C5 | N4 | C13 | H4 | 178.5° | 180.0° |
| C16 | C17 | C22 | C18 | 179.9° | 179.7° |
| C16 | C17 | C22 | C21 | 178.3° | 179.7° |
| C17 | C16 | C15 | C14 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 179.0° | 179.7° |
| C16 | C17 | C18 | CL1 | 4.0° | 0.3° |
| C17 | C16 | C15 | H5 | 0.2° | 0.0° |
| C16 | C17 | C22 | H7 | 1.7° | 0.3° |
| C15 | C16 | C17 | C22 | 143.0° | 104.7° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.4° | 180.0° |
| C15 | C16 | C17 | C18 | 37.0° | 75.0° |
| C17 | C22 | C21 | H7 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 3.0° | 0.0° |
| C22 | C17 | C18 | C19 | 1.0° | 0.0° |
| C22 | C17 | C18 | CL1 | 175.9° | 180.0° |
| C17 | C22 | C21 | H6 | 177.1° | 180.0° |
| C21 | C22 | C17 | C18 | 1.8° | 0.0° |
| C22 | C21 | C20 | H6 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.4° | 0.0° |
| C22 | C21 | C20 | CL2 | 178.8° | 180.0° |
| C15 | C14 | C13 | N4 | 179.1° | 180.0° |
| C15 | C14 | C13 | H4 | 0.9° | 0.1° |
| C14 | C13 | N4 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | H5 | 0.6° | 0.1° |
| C17 | C18 | C19 | CL1 | 175.2° | 180.0° |
| C17 | C18 | C19 | C20 | 2.5° | 0.0° |
| C18 | C17 | C22 | H7 | 178.2° | 180.0° |
| C17 | C18 | C19 | H12 | 177.6° | 179.9° |
| C21 | C20 | C19 | C18 | 1.3° | 0.0° |
| C21 | C20 | C19 | CL2 | 179.8° | 180.0° |
| C20 | C21 | C22 | H7 | 177.0° | 180.0° |
| C21 | C20 | C19 | H12 | 178.8° | 179.9° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | CL2 | 178.6° | 180.0° |
| CL1 | C18 | C19 | C20 | 177.7° | 180.0° |
| CL1 | C18 | C19 | H12 | 2.4° | 0.0° |
| C19 | C20 | C21 | H6 | 178.6° | 180.0° |
| CL2 | C20 | C21 | H6 | 1.2° | 0.0° |
| CL2 | C20 | C19 | H12 | 1.4° | 0.1° |
| H2 | C7 | C8 | H3 | 0.6° | 0.1° |
| H3 | C8 | C9 | H17 | 0.7° | 0.1° |
| H6 | C21 | C22 | H7 | 3.0° | 0.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.1° |
| H13 | C2 | C3 | H15 | 168.0° | 65.0° |
| H13 | C2 | C3 | H16 | 72.7° | 175.0° |
| H14 | C2 | C3 | H15 | 73.3° | 55.0° |
| H14 | C2 | C3 | H16 | 46.1° | 65.1° |
| H15 | C3 | O2 | H18 | 59.7° | 60.0° |
| H16 | C3 | O2 | H18 | 59.7° | 60.0° |
