A1B48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.81Å | |
| S | C1 | sing | 1.76Å | 1.75Å | |
| C1 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| O | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N3 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C13 | C3 | sing | 1.50Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C2 | C16 | sing | 1.51Å | 1.51Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 102.7° | 103.0° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.4° | 109.5° |
| S | C1 | N | 120.7° | 119.9° |
| S | C1 | C5 | 116.6° | 119.8° |
| C1 | N | C2 | 118.6° | 122.5° |
| N | C1 | C5 | 122.6° | 120.3° |
| N | C2 | C3 | 122.8° | 120.3° |
| N | C2 | C16 | 116.0° | 117.4° |
| C2 | C3 | C4 | 117.8° | 119.3° |
| C2 | C3 | C13 | 122.2° | 122.9° |
| C3 | C2 | C16 | 121.2° | 122.3° |
| C3 | C4 | C5 | 119.3° | 119.0° |
| C4 | C3 | C13 | 119.9° | 117.8° |
| C3 | C4 | H4 | 120.4° | 120.5° |
| C4 | C5 | C1 | 118.9° | 118.6° |
| C4 | C5 | N1 | 119.5° | 120.7° |
| C5 | C4 | H4 | 120.4° | 120.5° |
| C1 | C5 | N1 | 121.5° | 120.7° |
| C5 | N1 | C6 | 122.1° | 120.0° |
| C5 | N1 | H5 | 118.9° | 120.0° |
| N1 | C6 | O | 122.4° | 120.0° |
| N1 | C6 | N2 | 116.3° | 120.0° |
| C6 | N1 | H5 | 119.0° | 120.0° |
| O | C6 | N2 | 121.3° | 120.0° |
| C6 | N2 | C7 | 125.1° | 120.7° |
| C6 | N2 | C12 | 120.0° | 120.6° |
| N2 | C7 | C8 | 111.0° | 108.8° |
| C7 | N2 | C12 | 114.9° | 118.7° |
| N2 | C7 | H6 | 109.1° | 109.6° |
| N2 | C7 | H7 | 109.1° | 109.7° |
| C7 | C8 | C9 | 110.2° | 109.3° |
| C8 | C7 | H6 | 109.1° | 109.6° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| C7 | C8 | H9 | 109.3° | 109.4° |
| C8 | C9 | C10 | 110.4° | 109.6° |
| C9 | C8 | H8 | 109.3° | 109.5° |
| C9 | C8 | H9 | 109.3° | 109.5° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.2° | 109.5° |
| C9 | C10 | C11 | 112.4° | 109.5° |
| C9 | C10 | C12 | 109.5° | 109.3° |
| C9 | C10 | H | 108.6° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.4° |
| C10 | C9 | H11 | 109.2° | 109.4° |
| C10 | C11 | N3 | 115.3° | 120.0° |
| C10 | C11 | O1 | 121.3° | 120.0° |
| C11 | C10 | C12 | 108.8° | 109.5° |
| C11 | C10 | H | 108.8° | 109.6° |
| N3 | C11 | O1 | 123.3° | 120.0° |
| C11 | N3 | H12 | 120.0° | 120.0° |
| C11 | N3 | H13 | 120.0° | 120.0° |
| C10 | C12 | N2 | 110.0° | 108.8° |
| C12 | C10 | H | 108.7° | 109.6° |
| C10 | C12 | H14 | 109.4° | 109.6° |
| C10 | C12 | H15 | 109.4° | 109.6° |
| N2 | C12 | H14 | 109.3° | 109.6° |
| N2 | C12 | H15 | 109.4° | 109.7° |
| C3 | C13 | C14 | 114.8° | 110.5° |
| C3 | C13 | H17 | 108.1° | 109.3° |
| C3 | C13 | H16 | 108.1° | 109.3° |
| C13 | C14 | C15 | 112.3° | 108.3° |
| C14 | C13 | H17 | 108.1° | 109.3° |
| C14 | C13 | H16 | 108.1° | 109.2° |
| C13 | C14 | H19 | 108.8° | 109.7° |
| C13 | C14 | H18 | 108.7° | 109.7° |
| C14 | C15 | C16 | 113.1° | 108.4° |
| C14 | C15 | H21 | 108.5° | 109.7° |
| C14 | C15 | H20 | 108.5° | 109.7° |
| C15 | C14 | H19 | 108.8° | 109.7° |
| C15 | C14 | H18 | 108.8° | 109.7° |
| C15 | C16 | C2 | 113.2° | 110.6° |
| C16 | C15 | H21 | 108.6° | 109.7° |
| C16 | C15 | H20 | 108.6° | 109.7° |
| C15 | C16 | H23 | 108.5° | 109.3° |
| C15 | C16 | H22 | 108.6° | 109.2° |
| C2 | C16 | H23 | 108.5° | 109.2° |
| C2 | C16 | H22 | 108.5° | 109.2° |
| H12 | N3 | H13 | 120.0° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.6° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.3° |
| H21 | C15 | H20 | 109.5° | 109.6° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.4° | 109.6° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H19 | C14 | H18 | 109.4° | 109.7° |
| H23 | C16 | H22 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | N | 6.4° | 0.0° |
| C | S | C1 | C5 | 175.4° | 180.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C1 | N | C5 | 178.1° | 180.0° |
| S | C1 | N | C2 | 177.1° | 179.4° |
| S | C1 | C5 | C4 | 177.1° | 179.9° |
| S | C1 | C5 | N1 | 6.2° | 0.1° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| C1 | N | C2 | C3 | 0.0° | 0.7° |
| N | C1 | C5 | C4 | 1.1° | 0.1° |
| N | C1 | C5 | N1 | 175.6° | 179.9° |
| C1 | N | C2 | C16 | 180.0° | 180.0° |
| N | C2 | C3 | C16 | 180.0° | 179.3° |
| N | C2 | C3 | C4 | 0.8° | 0.3° |
| C2 | N | C1 | C5 | 0.9° | 0.6° |
| N | C2 | C3 | C13 | 179.2° | 179.8° |
| N | C2 | C16 | C15 | 163.1° | 162.9° |
| N | C2 | C16 | H23 | 76.3° | 42.5° |
| N | C2 | C16 | H22 | 42.6° | 76.9° |
| C2 | C3 | C4 | C13 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C2 | C3 | C13 | C14 | 9.9° | 17.4° |
| C3 | C2 | C16 | C15 | 16.8° | 17.8° |
| C2 | C3 | C4 | H4 | 179.4° | 179.8° |
| C2 | C3 | C13 | H17 | 130.7° | 102.9° |
| C2 | C3 | C13 | H16 | 110.8° | 137.7° |
| C3 | C2 | C16 | H23 | 103.7° | 138.1° |
| C3 | C2 | C16 | H22 | 137.4° | 102.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C1 | 0.2° | 0.2° |
| C3 | C4 | C5 | N1 | 176.5° | 179.8° |
| C4 | C3 | C13 | C14 | 170.1° | 162.6° |
| C4 | C3 | C2 | C16 | 179.2° | 179.6° |
| C4 | C3 | C13 | H17 | 49.3° | 77.1° |
| C4 | C3 | C13 | H16 | 69.2° | 42.4° |
| C4 | C5 | C1 | N1 | 176.7° | 180.0° |
| C4 | C5 | N1 | C6 | 95.6° | 16.6° |
| C5 | C4 | C3 | C13 | 179.4° | 179.8° |
| C4 | C5 | N1 | H5 | 84.4° | 163.6° |
| C1 | C5 | N1 | C6 | 81.1° | 163.3° |
| C1 | C5 | N1 | H5 | 98.9° | 16.4° |
| C1 | C5 | C4 | H4 | 179.7° | 179.9° |
| C5 | N1 | C6 | H5 | 180.0° | 179.8° |
| C5 | N1 | C6 | O | 0.1° | 2.4° |
| C5 | N1 | C6 | N2 | 177.8° | 177.6° |
| N1 | C5 | C4 | H4 | 3.5° | 0.1° |
| N1 | C6 | O | N2 | 177.7° | 180.0° |
| N1 | C6 | N2 | C7 | 2.2° | 4.1° |
| N1 | C6 | N2 | C12 | 180.0° | 175.9° |
| O | C6 | N2 | C7 | 175.6° | 175.9° |
| O | C6 | N2 | C12 | 2.2° | 4.0° |
| O | C6 | N1 | H5 | 179.9° | 177.8° |
| C6 | N2 | C7 | C12 | 177.9° | 180.0° |
| C6 | N2 | C7 | C8 | 126.1° | 126.4° |
| C6 | N2 | C12 | C10 | 124.5° | 126.4° |
| N2 | C6 | N1 | H5 | 2.2° | 2.2° |
| C6 | N2 | C7 | H6 | 113.7° | 6.6° |
| C6 | N2 | C7 | H7 | 5.8° | 113.8° |
| C6 | N2 | C12 | H14 | 115.4° | 113.8° |
| C6 | N2 | C12 | H15 | 4.4° | 6.6° |
| N2 | C7 | C8 | H6 | 120.2° | 119.8° |
| N2 | C7 | C8 | H7 | 120.2° | 119.9° |
| N2 | C7 | C8 | C9 | 53.5° | 54.6° |
| C7 | N2 | C12 | C10 | 57.5° | 53.6° |
| N2 | C7 | H6 | H7 | 119.3° | 120.4° |
| N2 | C7 | C8 | H8 | 173.6° | 174.6° |
| N2 | C7 | C8 | H9 | 66.6° | 65.3° |
| C7 | N2 | C12 | H14 | 62.6° | 66.2° |
| C7 | N2 | C12 | H15 | 177.6° | 173.4° |
| C7 | C8 | C9 | H8 | 120.1° | 120.0° |
| C7 | C8 | C9 | H9 | 120.1° | 119.9° |
| C7 | C8 | C9 | C10 | 55.7° | 61.3° |
| C8 | C7 | N2 | C12 | 56.0° | 53.6° |
| C8 | C7 | H6 | H7 | 119.3° | 120.2° |
| C7 | C8 | H8 | H9 | 119.7° | 120.0° |
| C7 | C8 | C9 | H10 | 64.5° | 58.7° |
| C7 | C8 | C9 | H11 | 175.8° | 178.6° |
| C8 | C9 | C10 | H10 | 120.1° | 120.0° |
| C8 | C9 | C10 | H11 | 120.1° | 120.1° |
| C8 | C9 | C10 | C11 | 178.2° | 178.7° |
| C8 | C9 | C10 | C12 | 57.2° | 61.4° |
| C9 | C8 | C7 | H6 | 66.7° | 174.4° |
| C9 | C8 | C7 | H7 | 173.7° | 65.3° |
| C9 | C8 | H8 | H9 | 119.7° | 120.1° |
| C8 | C9 | C10 | H | 61.3° | 58.6° |
| C8 | C9 | H10 | H11 | 119.5° | 120.0° |
| C9 | C10 | C11 | C12 | 121.4° | 119.8° |
| C9 | C10 | C11 | H | 120.3° | 120.1° |
| C9 | C10 | C11 | N3 | 116.9° | 179.9° |
| C9 | C10 | C11 | O1 | 66.0° | 0.1° |
| C9 | C10 | C12 | H | 118.5° | 119.9° |
| C9 | C10 | C12 | N2 | 56.7° | 54.6° |
| C10 | C9 | C8 | H8 | 175.7° | 178.6° |
| C10 | C9 | C8 | H9 | 64.5° | 58.6° |
| C10 | C9 | H10 | H11 | 119.6° | 119.9° |
| C9 | C10 | C12 | H14 | 63.3° | 65.2° |
| C9 | C10 | C12 | H15 | 176.8° | 174.5° |
| C10 | C11 | N3 | O1 | 177.0° | 179.9° |
| C11 | C10 | C12 | H | 118.4° | 120.1° |
| C11 | C10 | C12 | N2 | 179.9° | 174.6° |
| C10 | C11 | N3 | H12 | 177.0° | 0.1° |
| C10 | C11 | N3 | H13 | 3.0° | 180.0° |
| C11 | C10 | C9 | H10 | 58.0° | 61.2° |
| C11 | C10 | C9 | H11 | 61.7° | 58.7° |
| C11 | C10 | C12 | H14 | 59.8° | 54.7° |
| C11 | C10 | C12 | H15 | 60.0° | 65.5° |
| N3 | C11 | C10 | C12 | 121.7° | 60.2° |
| C11 | N3 | H12 | H13 | 180.0° | 180.0° |
| N3 | C11 | C10 | H | 3.4° | 60.0° |
| O1 | C11 | C10 | C12 | 55.4° | 119.9° |
| O1 | C11 | N3 | H12 | 0.0° | 180.0° |
| O1 | C11 | N3 | H13 | 180.0° | 0.1° |
| O1 | C11 | C10 | H | 173.7° | 119.9° |
| C10 | C12 | N2 | H14 | 120.1° | 119.8° |
| C10 | C12 | N2 | H15 | 120.1° | 119.8° |
| C12 | C10 | C9 | H10 | 62.9° | 58.7° |
| C12 | C10 | C9 | H11 | 177.4° | 178.6° |
| C10 | C12 | H14 | H15 | 119.8° | 120.3° |
| C12 | N2 | C7 | H6 | 64.2° | 173.4° |
| C12 | N2 | C7 | H7 | 176.2° | 66.2° |
| N2 | C12 | C10 | H | 61.8° | 65.3° |
| N2 | C12 | H14 | H15 | 119.8° | 120.4° |
| C3 | C13 | C14 | H17 | 120.8° | 120.3° |
| C3 | C13 | C14 | H16 | 120.8° | 120.2° |
| C3 | C13 | C14 | C15 | 37.8° | 50.8° |
| C13 | C3 | C2 | C16 | 0.8° | 0.5° |
| C13 | C3 | C4 | H4 | 0.6° | 0.1° |
| C3 | C13 | H17 | H16 | 117.6° | 119.5° |
| C3 | C13 | C14 | H19 | 82.6° | 170.5° |
| C3 | C13 | C14 | H18 | 158.3° | 68.9° |
| C13 | C14 | C15 | H19 | 120.4° | 119.7° |
| C13 | C14 | C15 | H18 | 120.4° | 119.7° |
| C13 | C14 | C15 | C16 | 56.6° | 69.9° |
| C14 | C13 | H17 | H16 | 117.6° | 119.4° |
| C13 | C14 | C15 | H21 | 177.1° | 49.9° |
| C13 | C14 | C15 | H20 | 64.0° | 170.3° |
| C13 | C14 | H19 | H18 | 118.7° | 120.6° |
| C14 | C15 | C16 | H21 | 120.5° | 119.8° |
| C14 | C15 | C16 | H20 | 120.5° | 119.8° |
| C14 | C15 | C16 | C2 | 45.3° | 51.3° |
| C15 | C14 | C13 | H17 | 158.6° | 69.5° |
| C15 | C14 | C13 | H16 | 82.9° | 171.0° |
| C14 | C15 | H21 | H20 | 118.3° | 120.5° |
| C15 | C14 | H19 | H18 | 118.7° | 120.5° |
| C14 | C15 | C16 | H23 | 75.3° | 171.6° |
| C14 | C15 | C16 | H22 | 165.8° | 68.9° |
| C15 | C16 | C2 | H23 | 120.5° | 120.3° |
| C15 | C16 | C2 | H22 | 120.6° | 120.3° |
| C16 | C15 | H21 | H20 | 118.4° | 120.5° |
| C16 | C15 | C14 | H19 | 63.8° | 170.4° |
| C16 | C15 | C14 | H18 | 177.0° | 49.8° |
| C15 | C16 | H23 | H22 | 118.3° | 119.5° |
| C2 | C16 | C15 | H21 | 165.8° | 68.5° |
| C2 | C16 | C15 | H20 | 75.3° | 171.1° |
| C2 | C16 | H23 | H22 | 118.3° | 119.4° |
| H6 | C7 | C8 | H8 | 53.4° | 65.6° |
| H6 | C7 | C8 | H9 | 173.2° | 54.5° |
| H7 | C7 | C8 | H8 | 66.1° | 54.7° |
| H7 | C7 | C8 | H9 | 53.6° | 174.7° |
| H8 | C8 | C9 | H10 | 55.6° | 61.3° |
| H8 | C8 | C9 | H11 | 64.1° | 58.6° |
| H9 | C8 | C9 | H10 | 175.4° | 178.6° |
| H9 | C8 | C9 | H11 | 55.7° | 61.5° |
| H | C10 | C9 | H10 | 178.5° | 178.7° |
| H | C10 | C9 | H11 | 58.8° | 61.5° |
| H | C10 | C12 | H14 | 178.2° | 174.9° |
| H | C10 | C12 | H15 | 58.3° | 54.6° |
| H17 | C13 | C14 | H19 | 38.2° | 50.2° |
| H17 | C13 | C14 | H18 | 80.9° | 170.8° |
| H16 | C13 | C14 | H19 | 156.6° | 69.2° |
| H16 | C13 | C14 | H18 | 37.5° | 51.3° |
| H21 | C15 | C14 | H19 | 56.7° | 69.8° |
| H21 | C15 | C14 | H18 | 62.5° | 169.6° |
| H21 | C15 | C16 | H23 | 45.2° | 51.8° |
| H21 | C15 | C16 | H22 | 73.7° | 171.3° |
| H20 | C15 | C14 | H19 | 175.6° | 50.6° |
| H20 | C15 | C14 | H18 | 56.5° | 69.9° |
| H20 | C15 | C16 | H23 | 164.2° | 68.6° |
| H20 | C15 | C16 | H22 | 45.3° | 50.8° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
