A1IMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | C2 | sing | 1.76Å | 1.78Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.33Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 114.9° | 120.0° |
| C | N | S | 116.5° | 120.0° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.4° |
| C1 | N | S | 116.9° | 120.0° |
| N | C1 | H4 | 109.5° | 109.4° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | S | O | 106.9° | 106.4° |
| N | S | O1 | 106.5° | 106.4° |
| N | S | C2 | 107.3° | 107.3° |
| O | S | O1 | 120.1° | 123.1° |
| O | S | C2 | 107.4° | 106.4° |
| O1 | S | C2 | 108.1° | 106.4° |
| S | C2 | C3 | 116.8° | 120.0° |
| S | C2 | C12 | 122.7° | 119.9° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C3 | C2 | C12 | 120.5° | 120.1° |
| C2 | C3 | H6 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C4 | C3 | H6 | 119.9° | 119.9° |
| C3 | C4 | H7 | 120.1° | 119.9° |
| C4 | C5 | O2 | 125.5° | 120.0° |
| C4 | C5 | C11 | 120.6° | 119.9° |
| C5 | C4 | H7 | 120.1° | 120.0° |
| C5 | O2 | C6 | 119.1° | 117.0° |
| O2 | C5 | C11 | 113.8° | 120.0° |
| O2 | C6 | C7 | 108.7° | 109.5° |
| O2 | C6 | H8 | 109.7° | 109.5° |
| O2 | C6 | H9 | 109.6° | 109.5° |
| C6 | C7 | C8 | 127.8° | 126.1° |
| C6 | C7 | C10 | 128.4° | 126.0° |
| C7 | C6 | H8 | 109.7° | 109.5° |
| C7 | C6 | H9 | 109.7° | 109.4° |
| C7 | C8 | N1 | 112.4° | 108.2° |
| C8 | C7 | C10 | 103.8° | 107.9° |
| C7 | C8 | H10 | 123.8° | 125.9° |
| C8 | N1 | N2 | 104.6° | 108.2° |
| N1 | C8 | H10 | 123.8° | 125.8° |
| N1 | N2 | C9 | 120.0° | 126.0° |
| N1 | N2 | C10 | 112.3° | 108.0° |
| C9 | N2 | C10 | 127.8° | 126.0° |
| N2 | C9 | H12 | 109.5° | 109.5° |
| N2 | C9 | H11 | 109.5° | 109.5° |
| N2 | C9 | H13 | 109.4° | 109.5° |
| N2 | C10 | C7 | 107.0° | 107.7° |
| N2 | C10 | H14 | 126.5° | 126.2° |
| C7 | C10 | H14 | 126.5° | 126.2° |
| C5 | C11 | C12 | 120.5° | 119.9° |
| C5 | C11 | H15 | 119.8° | 120.1° |
| C11 | C12 | C2 | 118.4° | 119.9° |
| C11 | C12 | N3 | 120.9° | 120.0° |
| C12 | C11 | H15 | 119.8° | 120.1° |
| C2 | C12 | N3 | 120.6° | 120.1° |
| C12 | N3 | C13 | 128.0° | 120.0° |
| C12 | N3 | H16 | 116.0° | 120.0° |
| N3 | C13 | O3 | 123.1° | 120.0° |
| N3 | C13 | C14 | 114.6° | 120.0° |
| C13 | N3 | H16 | 116.0° | 120.0° |
| O3 | C13 | C14 | 122.3° | 120.0° |
| C13 | C14 | C15 | 122.4° | 109.4° |
| C13 | C14 | H17 | 106.1° | 109.5° |
| C13 | C14 | H20 | 106.1° | 109.4° |
| C15 | C14 | H17 | 106.2° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C15 | C14 | H20 | 106.2° | 109.5° |
| C14 | C15 | H21 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.4° |
| H17 | C14 | H20 | 109.4° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.5° |
| H18 | C15 | H21 | 109.5° | 109.4° |
| H19 | C15 | H21 | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | S | 142.0° | 179.9° |
| C | N | S | O | 51.8° | 164.4° |
| C | N | S | O1 | 77.7° | 31.5° |
| C | N | S | C2 | 166.7° | 82.0° |
| C | N | C1 | H4 | 180.0° | 95.0° |
| C | N | C1 | H5 | 60.0° | 24.9° |
| C | N | C1 | H3 | 60.0° | 144.9° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 119.9° |
| N | C | H | H2 | 120.0° | 120.0° |
| C1 | N | S | O | 166.8° | 15.7° |
| C1 | N | S | O1 | 63.7° | 148.6° |
| C1 | N | S | C2 | 51.9° | 97.9° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H3 | 120.0° | 120.1° |
| N | C1 | H5 | H3 | 120.0° | 120.1° |
| C1 | N | C | H1 | 180.0° | 90.0° |
| C1 | N | C | H | 60.0° | 149.9° |
| C1 | N | C | H2 | 60.0° | 29.9° |
| N | S | O | O1 | 121.2° | 122.9° |
| N | S | O | C2 | 114.8° | 114.2° |
| N | S | O1 | C2 | 115.0° | 114.1° |
| N | S | C2 | C3 | 104.4° | 113.1° |
| N | S | C2 | C12 | 75.6° | 67.1° |
| S | N | C1 | H4 | 38.0° | 85.1° |
| S | N | C1 | H5 | 158.0° | 155.0° |
| S | N | C1 | H3 | 82.0° | 35.0° |
| S | N | C | H1 | 37.9° | 90.0° |
| S | N | C | H | 82.1° | 30.0° |
| S | N | C | H2 | 157.9° | 150.0° |
| O | S | O1 | C2 | 123.6° | 122.9° |
| O | S | C2 | C3 | 141.1° | 133.3° |
| O | S | C2 | C12 | 39.0° | 46.4° |
| O1 | S | C2 | C3 | 10.1° | 0.4° |
| O1 | S | C2 | C12 | 169.9° | 179.3° |
| S | C2 | C3 | C12 | 180.0° | 179.7° |
| S | C2 | C3 | C4 | 177.2° | 179.8° |
| S | C2 | C12 | C11 | 177.9° | 179.8° |
| S | C2 | C12 | N3 | 4.3° | 0.2° |
| S | C2 | C3 | H6 | 2.8° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C3 | C2 | C12 | C11 | 2.1° | 0.0° |
| C3 | C2 | C12 | N3 | 175.7° | 180.0° |
| C2 | C3 | C4 | H7 | 177.8° | 179.9° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | O2 | 177.3° | 179.9° |
| C3 | C4 | C5 | C11 | 1.0° | 0.1° |
| C4 | C3 | C2 | C12 | 2.7° | 0.1° |
| C4 | C5 | O2 | C11 | 178.5° | 179.9° |
| C4 | C5 | O2 | C6 | 22.9° | 0.1° |
| C4 | C5 | C11 | C12 | 0.4° | 0.1° |
| C5 | C4 | C3 | H6 | 177.8° | 179.9° |
| C4 | C5 | C11 | H15 | 179.6° | 179.9° |
| C5 | O2 | C6 | C7 | 173.2° | 180.0° |
| O2 | C5 | C11 | C12 | 178.1° | 180.0° |
| O2 | C5 | C11 | H15 | 1.8° | 0.1° |
| O2 | C5 | C4 | H7 | 2.7° | 0.1° |
| C5 | O2 | C6 | H8 | 66.9° | 60.0° |
| C5 | O2 | C6 | H9 | 53.3° | 60.0° |
| O2 | C6 | C7 | H8 | 119.9° | 120.0° |
| O2 | C6 | C7 | H9 | 119.9° | 120.0° |
| O2 | C6 | C7 | C8 | 128.3° | 90.0° |
| O2 | C6 | C7 | C10 | 53.2° | 90.3° |
| C6 | O2 | C5 | C11 | 158.7° | 180.0° |
| O2 | C6 | H8 | H9 | 120.3° | 120.0° |
| C6 | C7 | C8 | C10 | 178.8° | 179.8° |
| C6 | C7 | C8 | N1 | 179.6° | 180.0° |
| C6 | C7 | C10 | N2 | 179.1° | 180.0° |
| C6 | C7 | C8 | H10 | 0.5° | 0.0° |
| C6 | C7 | C10 | H14 | 0.9° | 0.1° |
| C7 | C6 | H8 | H9 | 120.3° | 120.0° |
| C7 | C8 | N1 | H10 | 180.0° | 180.0° |
| C7 | C8 | N1 | N2 | 0.9° | 0.1° |
| C8 | C7 | C10 | N2 | 0.3° | 0.2° |
| C8 | C7 | C10 | H14 | 179.7° | 179.7° |
| C8 | C7 | C6 | H8 | 111.8° | 150.0° |
| C8 | C7 | C6 | H9 | 8.4° | 30.0° |
| C8 | N1 | N2 | C9 | 178.7° | 179.9° |
| C8 | N1 | N2 | C10 | 0.6° | 0.0° |
| N1 | C8 | C7 | C10 | 0.8° | 0.2° |
| N1 | N2 | C9 | C10 | 179.2° | 179.8° |
| N1 | N2 | C10 | C7 | 0.2° | 0.1° |
| N2 | N1 | C8 | H10 | 179.2° | 179.8° |
| N1 | N2 | C9 | H12 | 0.0° | 90.2° |
| N1 | N2 | C9 | H11 | 120.0° | 29.8° |
| N1 | N2 | C9 | H13 | 120.0° | 149.8° |
| N1 | N2 | C10 | H14 | 179.8° | 179.8° |
| C9 | N2 | C10 | C7 | 179.1° | 180.0° |
| N2 | C9 | H12 | H11 | 120.0° | 120.0° |
| N2 | C9 | H12 | H13 | 120.0° | 120.0° |
| N2 | C9 | H11 | H13 | 120.0° | 120.0° |
| C9 | N2 | C10 | H14 | 0.9° | 0.1° |
| N2 | C10 | C7 | H14 | 180.0° | 179.9° |
| C10 | N2 | C9 | H12 | 179.2° | 90.0° |
| C10 | N2 | C9 | H11 | 60.8° | 150.0° |
| C10 | N2 | C9 | H13 | 59.2° | 30.0° |
| C10 | C7 | C8 | H10 | 179.3° | 179.7° |
| C10 | C7 | C6 | H8 | 66.7° | 29.7° |
| C10 | C7 | C6 | H9 | 173.1° | 149.7° |
| C5 | C11 | C12 | H15 | 180.0° | 180.0° |
| C5 | C11 | C12 | C2 | 0.9° | 0.0° |
| C5 | C11 | C12 | N3 | 176.8° | 180.0° |
| C11 | C5 | C4 | H7 | 179.0° | 180.0° |
| C11 | C12 | C2 | N3 | 177.8° | 180.0° |
| C11 | C12 | N3 | C13 | 12.5° | 26.6° |
| C11 | C12 | N3 | H16 | 167.5° | 153.5° |
| C2 | C12 | N3 | C13 | 165.2° | 153.4° |
| C12 | C2 | C3 | H6 | 177.3° | 180.0° |
| C2 | C12 | C11 | H15 | 179.1° | 180.0° |
| C2 | C12 | N3 | H16 | 14.8° | 26.5° |
| C12 | N3 | C13 | H16 | 180.0° | 179.9° |
| C12 | N3 | C13 | O3 | 0.2° | 5.3° |
| C12 | N3 | C13 | C14 | 177.7° | 174.7° |
| N3 | C12 | C11 | H15 | 3.2° | 0.0° |
| N3 | C13 | O3 | C14 | 177.7° | 180.0° |
| N3 | C13 | C14 | C15 | 63.1° | 180.0° |
| N3 | C13 | C14 | H17 | 175.1° | 60.0° |
| N3 | C13 | C14 | H20 | 58.7° | 60.0° |
| O3 | C13 | C14 | C15 | 114.8° | 0.0° |
| O3 | C13 | C14 | H17 | 7.1° | 120.0° |
| O3 | C13 | N3 | H16 | 179.9° | 174.6° |
| O3 | C13 | C14 | H20 | 123.4° | 120.0° |
| C13 | C14 | C15 | H17 | 121.8° | 120.0° |
| C13 | C14 | C15 | H20 | 121.8° | 119.9° |
| C13 | C14 | H17 | H20 | 114.1° | 120.0° |
| C13 | C14 | C15 | H18 | 180.0° | 60.0° |
| C13 | C14 | C15 | H19 | 60.0° | 60.1° |
| C14 | C13 | N3 | H16 | 2.3° | 5.4° |
| C13 | C14 | C15 | H21 | 60.0° | 180.0° |
| C15 | C14 | H17 | H20 | 114.2° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.1° |
| C14 | C15 | H18 | H21 | 120.0° | 120.0° |
| C14 | C15 | H19 | H21 | 120.0° | 120.0° |
| H4 | C1 | H5 | H3 | 120.0° | 120.0° |
| H6 | C3 | C4 | H7 | 2.2° | 0.0° |
| H12 | C9 | H11 | H13 | 120.0° | 120.0° |
| H17 | C14 | C15 | H18 | 58.2° | 179.9° |
| H17 | C14 | C15 | H19 | 178.2° | 59.9° |
| H17 | C14 | C15 | H21 | 61.8° | 60.0° |
| H18 | C15 | H19 | H21 | 120.0° | 120.0° |
| H18 | C15 | C14 | H20 | 58.2° | 59.9° |
| H19 | C15 | C14 | H20 | 61.8° | 180.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
| H20 | C14 | C15 | H21 | 178.2° | 60.0° |
