A1MDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S1 | doub | 1.42Å | 1.48Å | |
| S1 | O1 | doub | 1.42Å | 1.49Å | |
| C1 | S1 | sing | 1.76Å | 1.62Å | |
| N1 | S1 | sing | 1.66Å | 1.60Å | |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.36Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C2 | sing | 1.36Å | 1.38Å | |
| C8 | O3 | sing | 1.43Å | 1.43Å | |
| C9 | N1 | sing | 1.39Å | 1.35Å | |
| C9 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C21 | C9 | sing | 1.47Å | 1.38Å | Aromatic |
| N2 | O4 | sing | 1.41Å | 1.37Å | Aromatic |
| O4 | C10 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.52Å | 1.51Å | |
| C17 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.55Å | 1.56Å | |
| C19 | O5 | sing | 1.44Å | 1.44Å | |
| O5 | C20 | sing | 1.36Å | 1.36Å | |
| N3 | C13 | sing | 1.46Å | 1.47Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | S1 | O1 | 113.3° | 123.2° |
| O6 | S1 | C1 | 105.4° | 106.4° |
| O6 | S1 | N1 | 108.0° | 106.4° |
| O1 | S1 | C1 | 108.4° | 106.4° |
| O1 | S1 | N1 | 101.0° | 106.4° |
| C1 | S1 | N1 | 121.0° | 107.2° |
| S1 | C1 | C6 | 125.7° | 120.0° |
| S1 | C1 | C2 | 116.5° | 120.1° |
| S1 | N1 | C9 | 125.6° | 120.0° |
| S1 | N1 | H10 | 105.3° | 120.0° |
| C6 | C1 | C2 | 117.8° | 119.9° |
| C1 | C6 | O2 | 122.8° | 120.0° |
| C1 | C6 | C5 | 120.7° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | O3 | 119.9° | 120.0° |
| O2 | C6 | C5 | 116.5° | 120.0° |
| C6 | O2 | C7 | 121.0° | 117.0° |
| C6 | C5 | C4 | 120.8° | 120.1° |
| C6 | C5 | H3 | 119.6° | 119.9° |
| O2 | C7 | H4 | 109.5° | 109.5° |
| O2 | C7 | H5 | 109.4° | 109.5° |
| O2 | C7 | H6 | 109.5° | 109.5° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H2 | 120.1° | 119.9° |
| C4 | C3 | H1 | 119.9° | 120.0° |
| C3 | C2 | O3 | 119.3° | 120.0° |
| C2 | C3 | H1 | 120.0° | 120.0° |
| C2 | O3 | C8 | 121.7° | 117.0° |
| O3 | C8 | H8 | 109.5° | 109.5° |
| O3 | C8 | H9 | 109.4° | 109.5° |
| O3 | C8 | H7 | 109.5° | 109.5° |
| N1 | C9 | N2 | 125.3° | 126.4° |
| N1 | C9 | C21 | 121.5° | 126.4° |
| C9 | N1 | H10 | 105.3° | 120.0° |
| N2 | C9 | C21 | 113.1° | 107.2° |
| C9 | N2 | O4 | 102.7° | 109.6° |
| C9 | C21 | C10 | 103.0° | 106.5° |
| C9 | C21 | C20 | 138.4° | 133.2° |
| N2 | O4 | C10 | 111.7° | 109.4° |
| O4 | C10 | C21 | 109.5° | 107.2° |
| O4 | C10 | C11 | 127.1° | 133.0° |
| C21 | C10 | C11 | 123.4° | 119.8° |
| C10 | C21 | C20 | 118.5° | 120.3° |
| C10 | C11 | C12 | 117.2° | 119.8° |
| C10 | C11 | H11 | 121.4° | 120.1° |
| C21 | C20 | C17 | 119.7° | 118.5° |
| C21 | C20 | O5 | 127.3° | 130.1° |
| C11 | C12 | C17 | 118.5° | 120.6° |
| C11 | C12 | C13 | 125.9° | 119.7° |
| C12 | C11 | H11 | 121.3° | 120.1° |
| C17 | C12 | C13 | 115.5° | 119.7° |
| C12 | C17 | C18 | 127.9° | 132.0° |
| C12 | C17 | C20 | 122.6° | 121.0° |
| C12 | C13 | N3 | 121.2° | 109.5° |
| C12 | C13 | H13 | 106.5° | 109.5° |
| C12 | C13 | H12 | 106.4° | 109.5° |
| C18 | C17 | C20 | 109.5° | 107.0° |
| C17 | C18 | C19 | 101.0° | 102.0° |
| C17 | C18 | H18 | 111.6° | 111.0° |
| C17 | C18 | H17 | 111.5° | 110.9° |
| C17 | C20 | O5 | 112.9° | 111.4° |
| C18 | C19 | O5 | 107.1° | 102.7° |
| C18 | C19 | H20 | 110.1° | 110.8° |
| C18 | C19 | H19 | 110.1° | 110.9° |
| C19 | C18 | H18 | 111.5° | 110.9° |
| C19 | C18 | H17 | 111.5° | 110.9° |
| C19 | O5 | C20 | 108.9° | 109.3° |
| O5 | C19 | H20 | 110.1° | 110.8° |
| O5 | C19 | H19 | 110.1° | 110.8° |
| C13 | N3 | C16 | 130.0° | 126.1° |
| C13 | N3 | N4 | 117.5° | 126.0° |
| N3 | C13 | H13 | 106.5° | 109.5° |
| N3 | C13 | H12 | 106.5° | 109.4° |
| C16 | N3 | N4 | 112.2° | 107.9° |
| N3 | C16 | C15 | 106.2° | 107.8° |
| N3 | C16 | H16 | 126.9° | 126.1° |
| N3 | N4 | C14 | 103.5° | 108.3° |
| C16 | C15 | C14 | 107.6° | 107.9° |
| C16 | C15 | H15 | 126.2° | 126.0° |
| C15 | C16 | H16 | 126.9° | 126.2° |
| C15 | C14 | N4 | 110.4° | 108.2° |
| C14 | C15 | H15 | 126.1° | 126.1° |
| C15 | C14 | H14 | 124.8° | 125.9° |
| N4 | C14 | H14 | 124.8° | 126.0° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H7 | 109.5° | 109.5° |
| H9 | C8 | H7 | 109.5° | 109.5° |
| H13 | C13 | H12 | 109.5° | 109.5° |
| H20 | C19 | H19 | 109.5° | 110.7° |
| H18 | C18 | H17 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S1 | O1 | C1 | 116.6° | 123.0° |
| O6 | S1 | O1 | N1 | 115.3° | 122.9° |
| O6 | S1 | C1 | N1 | 122.6° | 113.5° |
| O6 | S1 | C1 | C6 | 114.3° | 156.5° |
| O6 | S1 | C1 | C2 | 65.7° | 23.5° |
| O6 | S1 | N1 | C9 | 179.4° | 48.3° |
| O6 | S1 | N1 | H10 | 57.3° | 131.5° |
| O1 | S1 | C1 | N1 | 115.8° | 113.6° |
| O1 | S1 | C1 | C6 | 124.1° | 23.5° |
| O1 | S1 | C1 | C2 | 55.9° | 156.4° |
| O1 | S1 | N1 | C9 | 61.4° | 178.8° |
| O1 | S1 | N1 | H10 | 176.4° | 1.4° |
| S1 | C1 | C6 | C2 | 180.0° | 180.0° |
| S1 | C1 | C6 | O2 | 0.3° | 0.0° |
| S1 | C1 | C6 | C5 | 178.6° | 180.0° |
| S1 | C1 | C2 | C3 | 179.2° | 180.0° |
| S1 | C1 | C2 | O3 | 1.0° | 0.1° |
| C1 | S1 | N1 | C9 | 58.1° | 65.2° |
| C1 | S1 | N1 | H10 | 64.1° | 115.0° |
| N1 | S1 | C1 | C6 | 8.3° | 90.0° |
| N1 | S1 | C1 | C2 | 171.7° | 90.0° |
| S1 | N1 | C9 | H10 | 122.2° | 179.8° |
| S1 | N1 | C9 | N2 | 2.0° | 0.0° |
| S1 | N1 | C9 | C21 | 173.5° | 180.0° |
| C1 | C6 | O2 | C5 | 179.0° | 180.0° |
| C1 | C6 | O2 | C7 | 131.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.1° |
| C6 | C1 | C2 | C3 | 0.9° | 0.1° |
| C6 | C1 | C2 | O3 | 179.0° | 180.0° |
| C1 | C6 | C5 | H3 | 178.5° | 180.0° |
| C2 | C1 | C6 | O2 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | O3 | 179.9° | 179.9° |
| C1 | C2 | O3 | C8 | 169.9° | 180.0° |
| C1 | C2 | C3 | H1 | 179.5° | 179.7° |
| O2 | C6 | C5 | C4 | 179.4° | 180.0° |
| O2 | C6 | C5 | H3 | 0.5° | 0.1° |
| C6 | O2 | C7 | H4 | 180.0° | 60.0° |
| C6 | O2 | C7 | H5 | 60.0° | 60.0° |
| C6 | O2 | C7 | H6 | 60.0° | 180.0° |
| C5 | C6 | O2 | C7 | 49.3° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.1° |
| C6 | C5 | C4 | H2 | 178.9° | 179.7° |
| O2 | C7 | H4 | H5 | 120.0° | 120.0° |
| O2 | C7 | H4 | H6 | 120.0° | 120.1° |
| O2 | C7 | H5 | H6 | 120.0° | 120.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H1 | 179.5° | 179.8° |
| C4 | C3 | C2 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | O3 | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 178.9° | 180.0° |
| C3 | C2 | O3 | C8 | 9.9° | 0.1° |
| C2 | C3 | C4 | H2 | 179.5° | 179.8° |
| C2 | O3 | C8 | H8 | 180.0° | 60.0° |
| C2 | O3 | C8 | H9 | 60.0° | 60.0° |
| C2 | O3 | C8 | H7 | 60.0° | 180.0° |
| O3 | C2 | C3 | H1 | 0.6° | 0.2° |
| O3 | C8 | H8 | H9 | 120.0° | 120.0° |
| O3 | C8 | H8 | H7 | 120.0° | 120.0° |
| O3 | C8 | H9 | H7 | 120.0° | 120.0° |
| N1 | C9 | N2 | C21 | 175.8° | 179.9° |
| N1 | C9 | N2 | O4 | 176.4° | 179.8° |
| N1 | C9 | C21 | C10 | 177.3° | 180.0° |
| N1 | C9 | C21 | C20 | 3.7° | 0.0° |
| C9 | N2 | O4 | C10 | 0.4° | 0.4° |
| N2 | C9 | C21 | C10 | 1.3° | 0.1° |
| N2 | C9 | C21 | C20 | 179.6° | 179.9° |
| N2 | C9 | N1 | H10 | 124.1° | 179.7° |
| C21 | C9 | N2 | O4 | 0.6° | 0.3° |
| C9 | C21 | C10 | O4 | 1.5° | 0.2° |
| C9 | C21 | C10 | C20 | 179.3° | 180.0° |
| C9 | C21 | C10 | C11 | 178.9° | 179.8° |
| C9 | C21 | C20 | C17 | 179.2° | 179.5° |
| C9 | C21 | C20 | O5 | 1.1° | 1.1° |
| C21 | C9 | N1 | H10 | 51.3° | 0.2° |
| N2 | O4 | C10 | C21 | 1.3° | 0.4° |
| N2 | O4 | C10 | C11 | 179.1° | 180.0° |
| O4 | C10 | C21 | C11 | 179.6° | 179.7° |
| O4 | C10 | C21 | C20 | 179.2° | 179.8° |
| O4 | C10 | C11 | C12 | 179.2° | 179.5° |
| O4 | C10 | C11 | H11 | 0.8° | 0.6° |
| C21 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C21 | C20 | C17 | 0.3° | 0.5° |
| C10 | C21 | C20 | O5 | 177.8° | 178.9° |
| C21 | C10 | C11 | H11 | 179.7° | 179.9° |
| C11 | C10 | C21 | C20 | 0.4° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C17 | 0.4° | 0.0° |
| C10 | C11 | C12 | C13 | 177.8° | 180.0° |
| C21 | C20 | C17 | C12 | 1.1° | 0.6° |
| C21 | C20 | C17 | C18 | 179.2° | 179.4° |
| C21 | C20 | C17 | O5 | 178.3° | 179.5° |
| C21 | C20 | O5 | C19 | 174.0° | 161.5° |
| C11 | C12 | C17 | C13 | 177.7° | 179.9° |
| C11 | C12 | C17 | C18 | 178.9° | 179.6° |
| C11 | C12 | C17 | C20 | 1.2° | 0.4° |
| C11 | C12 | C13 | N3 | 15.1° | 94.9° |
| C11 | C12 | C13 | H13 | 106.5° | 145.0° |
| C11 | C12 | C13 | H12 | 136.8° | 25.0° |
| C12 | C17 | C18 | C20 | 177.9° | 180.0° |
| C12 | C17 | C18 | C19 | 173.0° | 164.6° |
| C12 | C17 | C20 | O5 | 177.2° | 178.9° |
| C17 | C12 | C13 | N3 | 167.4° | 85.0° |
| C17 | C12 | C13 | H13 | 70.9° | 35.0° |
| C17 | C12 | C13 | H12 | 45.8° | 155.0° |
| C12 | C17 | C18 | H18 | 54.4° | 46.5° |
| C12 | C17 | C18 | H17 | 68.4° | 77.2° |
| C17 | C12 | C11 | H11 | 179.6° | 180.0° |
| C13 | C12 | C17 | C18 | 3.5° | 0.4° |
| C13 | C12 | C17 | C20 | 178.8° | 179.7° |
| C12 | C13 | N3 | H13 | 121.6° | 120.0° |
| C12 | C13 | N3 | H12 | 121.6° | 120.0° |
| C12 | C13 | N3 | C16 | 142.0° | 125.0° |
| C12 | C13 | N3 | N4 | 44.3° | 54.7° |
| C12 | C13 | H13 | H12 | 114.7° | 120.0° |
| C13 | C12 | C11 | H11 | 2.2° | 0.1° |
| C17 | C18 | C19 | H18 | 118.7° | 118.2° |
| C17 | C18 | C19 | H17 | 118.6° | 118.1° |
| C17 | C18 | C19 | O5 | 7.2° | 25.2° |
| C18 | C17 | C20 | O5 | 0.8° | 1.1° |
| C17 | C18 | C19 | H20 | 112.5° | 143.5° |
| C17 | C18 | C19 | H19 | 126.8° | 93.1° |
| C17 | C18 | H18 | H17 | 123.9° | 123.7° |
| C20 | C17 | C18 | C19 | 4.9° | 15.3° |
| C17 | C20 | O5 | C19 | 4.2° | 19.0° |
| C20 | C17 | C18 | H18 | 123.6° | 133.5° |
| C20 | C17 | C18 | H17 | 113.7° | 102.8° |
| C18 | C19 | O5 | H20 | 119.6° | 118.4° |
| C18 | C19 | O5 | H19 | 119.6° | 118.4° |
| C18 | C19 | O5 | C20 | 7.2° | 27.7° |
| C18 | C19 | H20 | H19 | 121.1° | 123.5° |
| C19 | C18 | H18 | H17 | 123.9° | 123.7° |
| O5 | C19 | H20 | H19 | 121.1° | 123.3° |
| O5 | C19 | C18 | H18 | 125.8° | 143.4° |
| O5 | C19 | C18 | H17 | 111.5° | 92.9° |
| C20 | O5 | C19 | H20 | 112.4° | 146.0° |
| C20 | O5 | C19 | H19 | 126.8° | 90.8° |
| C13 | N3 | C16 | N4 | 174.0° | 179.7° |
| C13 | N3 | C16 | C15 | 176.3° | 179.8° |
| C13 | N3 | N4 | C14 | 176.6° | 180.0° |
| N3 | C13 | H13 | H12 | 114.7° | 120.0° |
| C13 | N3 | C16 | H16 | 3.7° | 0.0° |
| N3 | C16 | C15 | H16 | 180.0° | 179.9° |
| N3 | C16 | C15 | C14 | 1.9° | 0.4° |
| C16 | N3 | N4 | C14 | 1.8° | 0.3° |
| C16 | N3 | C13 | H13 | 20.3° | 115.0° |
| C16 | N3 | C13 | H12 | 96.4° | 5.0° |
| N3 | C16 | C15 | H15 | 178.1° | 179.8° |
| N4 | N3 | C16 | C15 | 2.4° | 0.4° |
| N3 | N4 | C14 | C15 | 0.6° | 0.0° |
| N4 | N3 | C13 | H13 | 165.9° | 65.3° |
| N4 | N3 | C13 | H12 | 77.3° | 174.7° |
| N3 | N4 | C14 | H14 | 179.4° | 179.7° |
| N4 | N3 | C16 | H16 | 177.7° | 179.7° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C16 | C15 | C14 | N4 | 0.8° | 0.3° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C15 | C14 | N4 | H14 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 178.1° | 179.7° |
| N4 | C14 | C15 | H15 | 179.2° | 179.9° |
| H2 | C4 | C5 | H3 | 1.0° | 0.2° |
| H2 | C4 | C3 | H1 | 0.5° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 119.9° |
| H8 | C8 | H9 | H7 | 120.0° | 120.0° |
| H15 | C15 | C14 | H14 | 0.8° | 0.2° |
| H15 | C15 | C16 | H16 | 1.9° | 0.1° |
| H20 | C19 | C18 | H18 | 6.2° | 98.2° |
| H20 | C19 | C18 | H17 | 128.9° | 25.4° |
| H19 | C19 | C18 | H18 | 114.6° | 25.1° |
| H19 | C19 | C18 | H17 | 8.2° | 148.7° |
