A1MGC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C24 | C23 | sing | 1.53Å | 1.48Å | |
| C24 | O6 | sing | 1.43Å | 1.40Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| O6 | C2 | sing | 1.36Å | 1.34Å | |
| S1 | O2 | doub | 1.42Å | 1.41Å | |
| S1 | N2 | sing | 1.66Å | 1.62Å | |
| S1 | C9 | sing | 1.76Å | 1.67Å | |
| N2 | C7 | sing | 1.39Å | 1.34Å | |
| C22 | C3 | sing | 1.51Å | 1.50Å | |
| O4 | C15 | sing | 1.43Å | 1.42Å | |
| O4 | C10 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| O5 | C14 | sing | 1.36Å | 1.35Å | |
| O5 | C16 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.36Å | Aromatic |
| C7 | N1 | doub | 1.30Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | O1 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O2 | 114.6° | 123.2° |
| O3 | S1 | N2 | 107.9° | 106.4° |
| O3 | S1 | C9 | 105.9° | 106.4° |
| C23 | C24 | O6 | 111.2° | 108.3° |
| C24 | C23 | C22 | 116.0° | 108.2° |
| C23 | C24 | H21 | 109.0° | 109.6° |
| C23 | C24 | H22 | 109.0° | 109.7° |
| C24 | C23 | H19 | 107.8° | 109.7° |
| C24 | C23 | H20 | 107.8° | 109.7° |
| C24 | O6 | C2 | 122.4° | 118.0° |
| O6 | C24 | H21 | 109.0° | 109.7° |
| O6 | C24 | H22 | 109.0° | 109.7° |
| C23 | C22 | C3 | 111.3° | 109.7° |
| C22 | C23 | H19 | 107.8° | 109.7° |
| C22 | C23 | H20 | 107.8° | 109.7° |
| C23 | C22 | H17 | 109.0° | 109.4° |
| C23 | C22 | H18 | 109.0° | 109.4° |
| O6 | C2 | C3 | 128.9° | 121.9° |
| O6 | C2 | C1 | 110.9° | 118.6° |
| O2 | S1 | N2 | 100.2° | 106.4° |
| O2 | S1 | C9 | 110.5° | 106.4° |
| N2 | S1 | C9 | 118.0° | 107.2° |
| S1 | N2 | C7 | 126.0° | 120.0° |
| S1 | N2 | H2 | 105.2° | 120.0° |
| S1 | C9 | C10 | 122.1° | 120.0° |
| S1 | C9 | C14 | 122.8° | 120.1° |
| N2 | C7 | C1 | 118.4° | 126.4° |
| N2 | C7 | N1 | 132.1° | 126.4° |
| C7 | N2 | H2 | 105.2° | 120.0° |
| C22 | C3 | C2 | 112.4° | 121.4° |
| C22 | C3 | C4 | 126.5° | 118.6° |
| C3 | C22 | H17 | 109.0° | 109.4° |
| C3 | C22 | H18 | 109.0° | 109.4° |
| C15 | O4 | C10 | 123.8° | 117.0° |
| O4 | C15 | H7 | 109.5° | 109.5° |
| O4 | C15 | H8 | 109.5° | 109.4° |
| O4 | C15 | H6 | 109.5° | 109.5° |
| O4 | C10 | C9 | 118.8° | 120.1° |
| O4 | C10 | C11 | 118.8° | 120.0° |
| C10 | C9 | C14 | 115.1° | 119.9° |
| C9 | C10 | C11 | 122.4° | 119.9° |
| C9 | C14 | O5 | 119.3° | 120.0° |
| C9 | C14 | C13 | 122.0° | 120.0° |
| C14 | O5 | C16 | 123.2° | 117.0° |
| O5 | C14 | C13 | 118.7° | 120.0° |
| O5 | C16 | H10 | 109.5° | 109.5° |
| O5 | C16 | H11 | 109.5° | 109.4° |
| O5 | C16 | H9 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.1° | 119.5° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C2 | C1 | C7 | 133.5° | 133.1° |
| C2 | C1 | C6 | 118.7° | 120.4° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | H3 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C14 | C13 | H5 | 119.8° | 120.0° |
| C1 | C7 | N1 | 108.7° | 107.3° |
| C7 | C1 | C6 | 107.7° | 106.4° |
| C7 | N1 | O1 | 105.4° | 109.6° |
| C3 | C4 | C8 | 124.2° | 119.7° |
| C3 | C4 | C5 | 116.9° | 120.7° |
| C11 | C12 | C13 | 119.1° | 120.1° |
| C12 | C11 | H3 | 119.5° | 120.0° |
| C11 | C12 | H4 | 120.4° | 120.0° |
| C1 | C6 | O1 | 109.4° | 107.3° |
| C1 | C6 | C5 | 120.9° | 119.5° |
| C13 | C12 | H4 | 120.5° | 119.9° |
| C12 | C13 | H5 | 119.8° | 120.0° |
| N1 | O1 | C6 | 108.7° | 109.4° |
| C8 | C4 | C5 | 118.9° | 119.6° |
| C4 | C8 | C21 | 123.4° | 120.1° |
| C4 | C8 | C17 | 120.5° | 120.1° |
| C4 | C5 | C6 | 122.3° | 119.9° |
| C4 | C5 | H1 | 118.8° | 120.1° |
| C8 | C21 | C20 | 122.0° | 119.9° |
| C21 | C8 | C17 | 116.0° | 119.8° |
| C8 | C21 | H16 | 119.0° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H15 | 119.9° | 120.0° |
| C20 | C21 | H16 | 119.0° | 120.1° |
| O1 | C6 | C5 | 129.7° | 133.2° |
| C6 | C5 | H1 | 118.8° | 120.1° |
| C8 | C17 | C18 | 122.4° | 119.8° |
| C8 | C17 | H12 | 118.8° | 120.1° |
| C20 | C19 | C18 | 119.7° | 120.2° |
| C20 | C19 | H14 | 120.1° | 119.9° |
| C19 | C20 | H15 | 120.0° | 119.9° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H12 | 118.8° | 120.0° |
| C17 | C18 | H13 | 120.0° | 119.9° |
| C19 | C18 | H13 | 120.1° | 119.9° |
| C18 | C19 | H14 | 120.2° | 119.9° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H6 | 109.4° | 109.5° |
| H8 | C15 | H6 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H9 | 109.5° | 109.5° |
| H11 | C16 | H9 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.5° | 109.7° |
| H19 | C23 | H20 | 109.5° | 109.8° |
| H17 | C22 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O2 | N2 | 115.2° | 123.0° |
| O3 | S1 | O2 | C9 | 119.6° | 122.9° |
| O3 | S1 | N2 | C9 | 119.8° | 113.5° |
| O3 | S1 | N2 | C7 | 153.0° | 48.5° |
| O3 | S1 | C9 | C10 | 105.6° | 156.4° |
| O3 | S1 | C9 | C14 | 74.1° | 23.2° |
| O3 | S1 | N2 | H2 | 30.8° | 131.4° |
| C23 | C24 | O6 | H21 | 120.2° | 119.7° |
| C23 | C24 | O6 | H22 | 120.2° | 119.7° |
| C24 | C23 | C22 | H19 | 120.9° | 119.7° |
| C24 | C23 | C22 | H20 | 121.0° | 119.7° |
| C23 | C24 | O6 | C2 | 10.0° | 49.1° |
| C24 | C23 | C22 | C3 | 49.9° | 48.2° |
| C23 | C24 | H21 | H22 | 119.2° | 120.5° |
| C24 | C23 | H19 | H20 | 117.0° | 120.7° |
| C24 | C23 | C22 | H17 | 70.4° | 71.9° |
| C24 | C23 | C22 | H18 | 170.2° | 168.3° |
| O6 | C24 | C23 | C22 | 39.2° | 64.5° |
| C24 | O6 | C2 | C3 | 9.9° | 17.3° |
| C24 | O6 | C2 | C1 | 169.2° | 162.8° |
| O6 | C24 | H21 | H22 | 119.2° | 120.6° |
| O6 | C24 | C23 | H19 | 160.1° | 55.2° |
| O6 | C24 | C23 | H20 | 81.7° | 175.9° |
| C23 | C22 | C3 | H17 | 120.3° | 120.1° |
| C23 | C22 | C3 | H18 | 120.3° | 120.0° |
| C23 | C22 | C3 | C2 | 29.2° | 18.0° |
| C23 | C22 | C3 | C4 | 150.5° | 162.2° |
| C22 | C23 | C24 | H21 | 159.5° | 175.8° |
| C22 | C23 | C24 | H22 | 81.0° | 55.3° |
| C22 | C23 | H19 | H20 | 117.0° | 120.6° |
| C23 | C22 | H17 | H18 | 119.2° | 119.8° |
| O6 | C2 | C3 | C22 | 1.3° | 0.7° |
| O6 | C2 | C3 | C1 | 179.1° | 179.8° |
| O6 | C2 | C1 | C7 | 2.5° | 0.3° |
| O6 | C2 | C3 | C4 | 178.3° | 179.6° |
| O6 | C2 | C1 | C6 | 177.7° | 179.6° |
| C2 | O6 | C24 | H21 | 130.3° | 168.8° |
| C2 | O6 | C24 | H22 | 110.2° | 70.6° |
| O2 | S1 | N2 | C9 | 120.0° | 113.6° |
| O2 | S1 | N2 | C7 | 86.8° | 178.6° |
| O2 | S1 | C9 | C10 | 19.1° | 23.5° |
| O2 | S1 | C9 | C14 | 161.2° | 156.1° |
| O2 | S1 | N2 | H2 | 151.0° | 1.5° |
| S1 | N2 | C7 | H2 | 122.2° | 179.9° |
| N2 | S1 | C9 | C10 | 133.5° | 90.1° |
| N2 | S1 | C9 | C14 | 46.8° | 90.3° |
| S1 | N2 | C7 | C1 | 155.5° | 180.0° |
| S1 | N2 | C7 | N1 | 12.7° | 0.0° |
| C9 | S1 | N2 | C7 | 33.2° | 65.0° |
| S1 | C9 | C10 | O4 | 0.6° | 0.1° |
| S1 | C9 | C10 | C14 | 179.7° | 179.7° |
| S1 | C9 | C14 | O5 | 0.1° | 0.0° |
| S1 | C9 | C10 | C11 | 179.5° | 180.0° |
| S1 | C9 | C14 | C13 | 179.6° | 179.7° |
| C9 | S1 | N2 | H2 | 89.0° | 115.1° |
| N2 | C7 | C1 | C2 | 10.8° | 0.1° |
| N2 | C7 | C1 | N1 | 170.7° | 180.0° |
| N2 | C7 | C1 | C6 | 173.6° | 180.0° |
| N2 | C7 | N1 | O1 | 172.0° | 180.0° |
| C22 | C3 | C2 | C4 | 179.7° | 179.7° |
| C22 | C3 | C2 | C1 | 179.6° | 179.4° |
| C22 | C3 | C4 | C8 | 0.9° | 0.4° |
| C22 | C3 | C4 | C5 | 179.1° | 179.6° |
| C3 | C22 | C23 | H19 | 170.9° | 71.5° |
| C3 | C22 | C23 | H20 | 71.0° | 167.9° |
| C3 | C22 | H17 | H18 | 119.1° | 119.9° |
| C15 | O4 | C10 | C9 | 176.9° | 179.9° |
| C15 | O4 | C10 | C11 | 2.9° | 0.0° |
| O4 | C15 | H7 | H8 | 120.0° | 120.0° |
| O4 | C15 | H7 | H6 | 120.0° | 120.0° |
| O4 | C15 | H8 | H6 | 120.0° | 120.0° |
| O4 | C10 | C9 | C11 | 179.8° | 179.9° |
| O4 | C10 | C9 | C14 | 179.1° | 179.7° |
| O4 | C10 | C11 | C12 | 178.7° | 180.0° |
| C10 | O4 | C15 | H7 | 180.0° | 60.0° |
| C10 | O4 | C15 | H8 | 60.0° | 180.0° |
| C10 | O4 | C15 | H6 | 60.0° | 60.0° |
| O4 | C10 | C11 | H3 | 1.3° | 0.0° |
| C10 | C9 | C14 | O5 | 179.8° | 179.7° |
| C10 | C9 | C14 | C13 | 0.1° | 0.6° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C9 | C10 | C11 | H3 | 178.9° | 179.9° |
| C9 | C14 | O5 | C13 | 179.7° | 179.7° |
| C9 | C14 | O5 | C16 | 164.1° | 180.0° |
| C14 | C9 | C10 | C11 | 0.7° | 0.3° |
| C9 | C14 | C13 | C12 | 0.6° | 0.6° |
| C9 | C14 | C13 | H5 | 179.4° | 179.7° |
| O5 | C14 | C13 | C12 | 179.7° | 179.7° |
| O5 | C14 | C13 | H5 | 0.3° | 0.1° |
| C14 | O5 | C16 | H10 | 180.0° | 180.0° |
| C14 | O5 | C16 | H11 | 60.0° | 60.0° |
| C14 | O5 | C16 | H9 | 60.0° | 60.0° |
| C16 | O5 | C14 | C13 | 16.2° | 0.3° |
| O5 | C16 | H10 | H11 | 120.0° | 120.0° |
| O5 | C16 | H10 | H9 | 120.0° | 120.0° |
| O5 | C16 | H11 | H9 | 120.0° | 120.0° |
| C3 | C2 | C1 | C7 | 176.7° | 179.8° |
| C3 | C2 | C1 | C6 | 1.5° | 0.3° |
| C2 | C3 | C4 | C8 | 179.5° | 179.8° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C2 | C3 | C22 | H17 | 91.1° | 102.1° |
| C2 | C3 | C22 | H18 | 149.5° | 138.1° |
| C2 | C1 | C7 | C6 | 175.6° | 179.9° |
| C2 | C1 | C7 | N1 | 178.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.3° |
| C2 | C1 | C6 | O1 | 177.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H4 | 179.4° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.2° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C14 | C13 | C12 | H4 | 179.7° | 179.8° |
| C1 | C7 | N1 | O1 | 3.0° | 0.0° |
| C7 | C1 | C6 | O1 | 1.6° | 0.0° |
| C7 | C1 | C6 | C5 | 177.4° | 180.0° |
| C1 | C7 | N2 | H2 | 33.3° | 0.1° |
| N1 | C7 | C1 | C6 | 2.9° | 0.0° |
| C7 | N1 | O1 | C6 | 2.0° | 0.0° |
| N1 | C7 | N2 | H2 | 134.9° | 179.9° |
| C3 | C4 | C8 | C5 | 180.0° | 180.0° |
| C3 | C4 | C8 | C21 | 22.2° | 124.1° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C8 | C17 | 160.5° | 56.2° |
| C4 | C3 | C22 | H17 | 89.2° | 77.7° |
| C4 | C3 | C22 | H18 | 30.2° | 42.2° |
| C3 | C4 | C5 | H1 | 179.0° | 180.0° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.7° | 180.0° |
| C1 | C6 | O1 | N1 | 0.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | O1 | C5 | 178.9° | 179.9° |
| C1 | C6 | C5 | H1 | 179.8° | 180.0° |
| C13 | C12 | C11 | H3 | 179.4° | 180.0° |
| N1 | O1 | C6 | C5 | 179.2° | 179.9° |
| C4 | C8 | C21 | C17 | 177.5° | 179.7° |
| C4 | C8 | C21 | C20 | 178.1° | 179.7° |
| C8 | C4 | C5 | C6 | 179.0° | 180.0° |
| C4 | C8 | C17 | C18 | 179.1° | 180.0° |
| C8 | C4 | C5 | H1 | 1.0° | 0.0° |
| C4 | C8 | C17 | H12 | 0.9° | 0.1° |
| C4 | C8 | C21 | H16 | 1.9° | 0.1° |
| C5 | C4 | C8 | C21 | 157.8° | 55.9° |
| C4 | C5 | C6 | O1 | 179.0° | 179.9° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C8 | C17 | 19.6° | 123.8° |
| C8 | C21 | C20 | H16 | 180.0° | 179.8° |
| C8 | C21 | C20 | C19 | 0.5° | 0.5° |
| C21 | C8 | C17 | C18 | 1.6° | 0.3° |
| C21 | C8 | C17 | H12 | 178.4° | 179.8° |
| C8 | C21 | C20 | H15 | 179.5° | 179.8° |
| C20 | C21 | C8 | C17 | 0.7° | 0.5° |
| C21 | C20 | C19 | H15 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.8° | 0.2° |
| C21 | C20 | C19 | H14 | 179.2° | 179.7° |
| O1 | C6 | C5 | H1 | 1.0° | 0.1° |
| C8 | C17 | C18 | H12 | 180.0° | 179.9° |
| C8 | C17 | C18 | C19 | 1.4° | 0.0° |
| C8 | C17 | C18 | H13 | 178.6° | 179.9° |
| C17 | C8 | C21 | H16 | 179.4° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | H13 | 179.9° | 180.0° |
| C19 | C20 | C21 | H16 | 179.5° | 179.7° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 179.9° | 180.0° |
| C19 | C18 | C17 | H12 | 178.6° | 179.9° |
| C18 | C19 | C20 | H15 | 179.2° | 179.9° |
| H7 | C15 | H8 | H6 | 120.0° | 120.0° |
| H3 | C11 | C12 | H4 | 0.6° | 0.0° |
| H4 | C12 | C13 | H5 | 0.3° | 0.0° |
| H10 | C16 | H11 | H9 | 120.0° | 120.0° |
| H21 | C24 | C23 | H19 | 79.6° | 64.5° |
| H21 | C24 | C23 | H20 | 38.5° | 56.1° |
| H22 | C24 | C23 | H19 | 39.9° | 174.9° |
| H22 | C24 | C23 | H20 | 158.0° | 64.4° |
| H19 | C23 | C22 | H17 | 50.6° | 168.4° |
| H19 | C23 | C22 | H18 | 68.9° | 48.6° |
| H20 | C23 | C22 | H17 | 168.7° | 47.8° |
| H20 | C23 | C22 | H18 | 49.2° | 72.1° |
| H12 | C17 | C18 | H13 | 1.3° | 0.0° |
| H13 | C18 | C19 | H14 | 0.1° | 0.1° |
| H14 | C19 | C20 | H15 | 0.8° | 0.0° |
| H15 | C20 | C21 | H16 | 0.5° | 0.0° |
