A1B1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C11 | N4 | sing | 1.47Å | 1.46Å | |
| S1 | N4 | sing | 1.66Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | C9 | sing | 1.76Å | 1.77Å | |
| N4 | C10 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.42Å | |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | C3 | sing | 1.37Å | 1.38Å | |
| N2 | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C16 | sing | 1.46Å | 1.45Å | |
| N3 | C4 | sing | 1.38Å | 1.36Å | |
| C3 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C16 | C15 | doub | 1.37Å | 1.37Å | |
| C14 | C15 | sing | 1.41Å | 1.41Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| N5 | C13 | sing | 1.32Å | 1.31Å | Aromatic |
| CL1 | C18 | sing | 1.74Å | 1.73Å | |
| C22 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | C21 | sing | 1.43Å | 1.42Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | N4 | 107.5° | 106.4° |
| O2 | S1 | O3 | 120.0° | 123.2° |
| O2 | S1 | C9 | 108.0° | 106.4° |
| C11 | N4 | S1 | 116.2° | 120.0° |
| C11 | N4 | C10 | 114.1° | 120.0° |
| N4 | C11 | H17 | 109.5° | 109.5° |
| N4 | C11 | H18 | 109.4° | 109.4° |
| N4 | C11 | H19 | 109.5° | 109.5° |
| N4 | S1 | O3 | 106.6° | 106.4° |
| N4 | S1 | C9 | 106.4° | 107.2° |
| S1 | N4 | C10 | 115.7° | 120.0° |
| O3 | S1 | C9 | 107.7° | 106.4° |
| S1 | C9 | C8 | 119.6° | 120.0° |
| S1 | C9 | C12 | 119.0° | 119.9° |
| N4 | C10 | H5 | 109.5° | 109.5° |
| N4 | C10 | H6 | 109.5° | 109.5° |
| N4 | C10 | H7 | 109.4° | 109.5° |
| C9 | C8 | C7 | 118.4° | 120.2° |
| C8 | C9 | C12 | 121.4° | 120.1° |
| C9 | C8 | H4 | 120.8° | 120.0° |
| C8 | C7 | C6 | 121.0° | 120.0° |
| C8 | C7 | H3 | 119.5° | 120.0° |
| C7 | C8 | H4 | 120.8° | 119.9° |
| C9 | C12 | C5 | 119.2° | 119.9° |
| C9 | C12 | H20 | 120.4° | 120.1° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| C12 | C5 | C6 | 119.6° | 119.9° |
| C12 | C5 | N3 | 123.3° | 120.1° |
| C5 | C12 | H20 | 120.4° | 120.0° |
| C1 | N1 | C2 | 118.1° | 119.7° |
| C1 | N1 | C3 | 119.9° | 119.6° |
| N1 | C1 | H14 | 109.5° | 109.5° |
| N1 | C1 | H15 | 109.5° | 109.5° |
| N1 | C1 | H16 | 109.5° | 109.5° |
| C6 | C5 | N3 | 117.0° | 120.1° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C5 | N3 | C4 | 131.1° | 120.0° |
| C5 | N3 | H1 | 114.4° | 120.0° |
| O1 | C2 | N1 | 119.4° | 119.8° |
| O1 | C2 | C16 | 122.7° | 119.9° |
| C2 | N1 | C3 | 122.0° | 120.7° |
| N1 | C2 | C16 | 117.8° | 120.3° |
| N1 | C3 | N2 | 117.3° | 121.0° |
| N1 | C3 | C14 | 120.4° | 120.3° |
| C3 | N2 | C4 | 117.1° | 120.5° |
| N2 | C3 | C14 | 122.3° | 118.7° |
| N2 | C4 | N3 | 118.6° | 118.8° |
| N2 | C4 | N5 | 125.0° | 122.4° |
| C2 | C16 | C17 | 119.7° | 120.3° |
| C2 | C16 | C15 | 119.8° | 119.4° |
| N3 | C4 | N5 | 116.2° | 118.8° |
| C4 | N3 | H1 | 114.5° | 120.0° |
| C3 | C14 | C15 | 118.3° | 120.2° |
| C3 | C14 | C13 | 115.4° | 118.5° |
| C4 | N5 | C13 | 117.6° | 121.2° |
| C17 | C16 | C15 | 120.5° | 120.3° |
| C16 | C17 | C23 | 124.2° | 120.1° |
| C16 | C17 | C18 | 118.1° | 120.1° |
| C16 | C15 | C14 | 121.6° | 119.0° |
| C16 | C15 | H9 | 119.2° | 120.5° |
| C15 | C14 | C13 | 126.3° | 121.2° |
| C14 | C15 | H9 | 119.2° | 120.5° |
| C14 | C13 | N5 | 122.5° | 118.6° |
| C14 | C13 | H8 | 118.8° | 120.6° |
| C17 | C23 | C22 | 120.9° | 119.9° |
| C23 | C17 | C18 | 117.5° | 119.8° |
| C17 | C23 | H22 | 119.6° | 120.0° |
| C23 | C22 | C20 | 120.2° | 120.2° |
| C23 | C22 | H13 | 119.9° | 119.9° |
| C22 | C23 | H22 | 119.6° | 120.1° |
| C17 | C18 | CL1 | 119.4° | 120.1° |
| C17 | C18 | C19 | 122.5° | 119.9° |
| N5 | C13 | H8 | 118.7° | 120.7° |
| CL1 | C18 | C19 | 118.0° | 120.0° |
| C22 | C20 | C19 | 119.7° | 120.1° |
| C22 | C20 | O4 | 124.2° | 119.9° |
| C20 | C22 | H13 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.1° | 120.1° |
| C18 | C19 | H21 | 120.5° | 120.0° |
| C19 | C20 | O4 | 116.0° | 120.0° |
| C20 | C19 | H21 | 120.5° | 119.9° |
| C20 | O4 | C21 | 118.4° | 117.0° |
| O4 | C21 | H10 | 109.5° | 109.5° |
| O4 | C21 | H11 | 109.5° | 109.5° |
| O4 | C21 | H12 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.4° | 109.4° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | N4 | C11 | 44.4° | 23.5° |
| O2 | S1 | N4 | O3 | 129.8° | 132.9° |
| O2 | S1 | N4 | C9 | 115.5° | 113.5° |
| O2 | S1 | O3 | C9 | 124.0° | 123.0° |
| O2 | S1 | N4 | C10 | 177.7° | 156.5° |
| O2 | S1 | C9 | C8 | 23.3° | 156.5° |
| O2 | S1 | C9 | C12 | 157.9° | 23.8° |
| C11 | N4 | S1 | C10 | 137.9° | 180.0° |
| C11 | N4 | S1 | O3 | 174.2° | 156.5° |
| C11 | N4 | S1 | C9 | 71.1° | 90.0° |
| C11 | N4 | C10 | H5 | 180.0° | 0.0° |
| C11 | N4 | C10 | H6 | 60.0° | 120.0° |
| C11 | N4 | C10 | H7 | 60.0° | 120.0° |
| N4 | C11 | H17 | H18 | 120.0° | 120.0° |
| N4 | C11 | H17 | H19 | 120.0° | 120.0° |
| N4 | C11 | H18 | H19 | 120.0° | 120.0° |
| N4 | S1 | O3 | C9 | 113.8° | 114.1° |
| N4 | S1 | C9 | C8 | 91.8° | 90.0° |
| N4 | S1 | C9 | C12 | 87.0° | 89.8° |
| S1 | N4 | C10 | H5 | 41.2° | 180.0° |
| S1 | N4 | C10 | H6 | 161.2° | 60.0° |
| S1 | N4 | C10 | H7 | 78.8° | 60.0° |
| S1 | N4 | C11 | H17 | 180.0° | 90.0° |
| S1 | N4 | C11 | H18 | 60.0° | 30.0° |
| S1 | N4 | C11 | H19 | 60.0° | 150.0° |
| O3 | S1 | N4 | C10 | 47.9° | 23.5° |
| O3 | S1 | C9 | C8 | 154.2° | 23.5° |
| O3 | S1 | C9 | C12 | 27.0° | 156.7° |
| C9 | S1 | N4 | C10 | 66.8° | 90.0° |
| S1 | C9 | C8 | C12 | 178.8° | 179.8° |
| S1 | C9 | C8 | C7 | 179.4° | 179.9° |
| S1 | C9 | C12 | C5 | 179.2° | 179.7° |
| S1 | C9 | C8 | H4 | 0.6° | 0.2° |
| S1 | C9 | C12 | H20 | 0.9° | 0.1° |
| N4 | C10 | H5 | H6 | 120.0° | 120.0° |
| N4 | C10 | H5 | H7 | 120.0° | 120.0° |
| N4 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | N4 | C11 | H17 | 41.4° | 90.0° |
| C10 | N4 | C11 | H18 | 161.5° | 150.0° |
| C10 | N4 | C11 | H19 | 78.5° | 30.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.7° | 0.1° |
| C8 | C9 | C12 | C5 | 0.4° | 0.5° |
| C9 | C8 | C7 | H3 | 179.4° | 180.0° |
| C8 | C9 | C12 | H20 | 179.6° | 179.7° |
| C7 | C8 | C9 | C12 | 0.6° | 0.3° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| C9 | C12 | C5 | H20 | 180.0° | 179.8° |
| C9 | C12 | C5 | C6 | 0.1° | 0.5° |
| C9 | C12 | C5 | N3 | 178.4° | 179.8° |
| C12 | C9 | C8 | H4 | 179.4° | 180.0° |
| C7 | C6 | C5 | C12 | 0.1° | 0.3° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | N3 | 178.5° | 180.0° |
| C6 | C7 | C8 | H4 | 179.4° | 179.8° |
| C12 | C5 | C6 | N3 | 178.6° | 179.7° |
| C12 | C5 | N3 | C4 | 10.0° | 146.6° |
| C12 | C5 | N3 | H1 | 170.0° | 33.4° |
| C12 | C5 | C6 | H2 | 179.9° | 179.7° |
| C1 | N1 | C2 | O1 | 2.5° | 0.4° |
| C1 | N1 | C2 | C3 | 178.9° | 179.7° |
| C1 | N1 | C3 | N2 | 1.1° | 0.3° |
| C1 | N1 | C2 | C16 | 179.4° | 179.7° |
| C1 | N1 | C3 | C14 | 179.6° | 179.7° |
| N1 | C1 | H14 | H15 | 120.0° | 120.0° |
| N1 | C1 | H14 | H16 | 120.0° | 120.1° |
| N1 | C1 | H15 | H16 | 120.0° | 120.1° |
| C6 | C5 | N3 | C4 | 168.6° | 33.7° |
| C6 | C5 | N3 | H1 | 11.4° | 146.3° |
| C5 | C6 | C7 | H3 | 179.6° | 180.0° |
| C6 | C5 | C12 | H20 | 179.9° | 179.7° |
| C5 | N3 | C4 | N2 | 10.9° | 174.4° |
| C5 | N3 | C4 | H1 | 180.0° | 180.0° |
| C5 | N3 | C4 | N5 | 163.6° | 5.6° |
| N3 | C5 | C6 | H2 | 1.5° | 0.1° |
| N3 | C5 | C12 | H20 | 1.6° | 0.0° |
| O1 | C2 | N1 | C16 | 177.0° | 179.9° |
| O1 | C2 | N1 | C3 | 178.7° | 180.0° |
| O1 | C2 | C16 | C17 | 0.9° | 0.1° |
| O1 | C2 | C16 | C15 | 178.4° | 180.0° |
| C2 | N1 | C3 | N2 | 179.9° | 180.0° |
| C2 | N1 | C3 | C14 | 0.8° | 0.0° |
| N1 | C2 | C16 | C17 | 175.9° | 180.0° |
| N1 | C2 | C16 | C15 | 1.6° | 0.1° |
| C2 | N1 | C1 | H14 | 180.0° | 0.0° |
| C2 | N1 | C1 | H15 | 60.0° | 120.0° |
| C2 | N1 | C1 | H16 | 60.0° | 120.0° |
| N1 | C3 | N2 | C14 | 179.3° | 180.0° |
| N1 | C3 | N2 | C4 | 178.9° | 180.0° |
| C3 | N1 | C2 | C16 | 1.7° | 0.1° |
| N1 | C3 | C14 | C15 | 0.3° | 0.0° |
| N1 | C3 | C14 | C13 | 179.8° | 180.0° |
| C3 | N1 | C1 | H14 | 1.1° | 179.7° |
| C3 | N1 | C1 | H15 | 118.9° | 60.4° |
| C3 | N1 | C1 | H16 | 121.1° | 59.7° |
| C3 | N2 | C4 | N3 | 176.6° | 180.0° |
| C3 | N2 | C4 | N5 | 2.6° | 0.0° |
| N2 | C3 | C14 | C15 | 179.0° | 180.0° |
| N2 | C3 | C14 | C13 | 0.9° | 0.0° |
| N2 | C4 | N3 | N5 | 174.5° | 180.0° |
| C4 | N2 | C3 | C14 | 1.8° | 0.1° |
| N2 | C4 | N5 | C13 | 2.4° | 0.0° |
| N2 | C4 | N3 | H1 | 169.1° | 5.6° |
| C2 | C16 | C17 | C15 | 177.5° | 179.9° |
| C2 | C16 | C15 | C14 | 0.5° | 0.1° |
| C2 | C16 | C17 | C23 | 50.0° | 75.3° |
| C2 | C16 | C17 | C18 | 125.5° | 105.0° |
| C2 | C16 | C15 | H9 | 179.5° | 180.0° |
| N3 | C4 | N5 | C13 | 176.6° | 180.0° |
| C3 | C14 | C15 | C16 | 0.4° | 0.1° |
| C3 | C14 | C15 | C13 | 179.9° | 180.0° |
| C3 | C14 | C13 | N5 | 0.8° | 0.0° |
| C3 | C14 | C13 | H8 | 179.3° | 180.0° |
| C3 | C14 | C15 | H9 | 179.6° | 180.0° |
| C4 | N5 | C13 | C14 | 1.5° | 0.1° |
| N5 | C4 | N3 | H1 | 16.4° | 174.4° |
| C4 | N5 | C13 | H8 | 178.6° | 180.0° |
| C17 | C16 | C15 | C14 | 176.9° | 180.0° |
| C16 | C17 | C23 | C18 | 175.5° | 179.8° |
| C16 | C17 | C23 | C22 | 179.9° | 179.7° |
| C16 | C17 | C18 | CL1 | 1.6° | 0.0° |
| C16 | C17 | C18 | C19 | 177.0° | 180.0° |
| C17 | C16 | C15 | H9 | 3.0° | 0.0° |
| C16 | C17 | C23 | H22 | 0.1° | 0.2° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C15 | C16 | C17 | C23 | 132.5° | 104.8° |
| C15 | C16 | C17 | C18 | 52.0° | 75.0° |
| C15 | C14 | C13 | N5 | 179.1° | 179.9° |
| C15 | C14 | C13 | H8 | 0.8° | 0.0° |
| C14 | C13 | N5 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 0.3° | 0.0° |
| C17 | C23 | C22 | H22 | 180.0° | 179.9° |
| C23 | C17 | C18 | CL1 | 174.2° | 179.8° |
| C17 | C23 | C22 | C20 | 4.5° | 0.6° |
| C23 | C17 | C18 | C19 | 1.2° | 0.2° |
| C17 | C23 | C22 | H13 | 175.5° | 179.4° |
| C22 | C23 | C17 | C18 | 4.4° | 0.0° |
| C23 | C22 | C20 | H13 | 180.0° | 180.0° |
| C23 | C22 | C20 | C19 | 1.4° | 0.8° |
| C23 | C22 | C20 | O4 | 178.5° | 180.0° |
| C17 | C18 | CL1 | C19 | 175.6° | 180.0° |
| C17 | C18 | C19 | C20 | 1.9° | 0.0° |
| C17 | C18 | C19 | H21 | 178.1° | 179.9° |
| C18 | C17 | C23 | H22 | 175.6° | 180.0° |
| CL1 | C18 | C19 | C20 | 177.3° | 180.0° |
| CL1 | C18 | C19 | H21 | 2.7° | 0.1° |
| C22 | C20 | C19 | C18 | 1.8° | 0.5° |
| C22 | C20 | C19 | O4 | 179.8° | 179.1° |
| C22 | C20 | O4 | C21 | 1.7° | 180.0° |
| C22 | C20 | C19 | H21 | 178.2° | 179.4° |
| C20 | C22 | C23 | H22 | 175.5° | 179.5° |
| C18 | C19 | C20 | H21 | 180.0° | 179.9° |
| C18 | C19 | C20 | O4 | 178.4° | 179.7° |
| C19 | C20 | O4 | C21 | 178.4° | 0.9° |
| C19 | C20 | C22 | H13 | 178.7° | 179.2° |
| C20 | O4 | C21 | H10 | 180.0° | 180.0° |
| C20 | O4 | C21 | H11 | 60.0° | 60.0° |
| C20 | O4 | C21 | H12 | 60.0° | 60.0° |
| O4 | C20 | C22 | H13 | 1.5° | 0.0° |
| O4 | C20 | C19 | H21 | 1.6° | 0.3° |
| O4 | C21 | H10 | H11 | 120.0° | 120.0° |
| O4 | C21 | H10 | H12 | 120.0° | 120.0° |
| O4 | C21 | H11 | H12 | 120.0° | 120.0° |
| H2 | C6 | C7 | H3 | 0.4° | 0.0° |
| H3 | C7 | C8 | H4 | 0.6° | 0.3° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C22 | C23 | H22 | 4.5° | 0.5° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
