A1B5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| O1 | C11 | doub | 1.21Å | 1.24Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.0° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.4° |
| S | C1 | C2 | 122.5° | 120.0° |
| S | C1 | C6 | 116.9° | 120.1° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | H5 | 120.3° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H6 | 119.8° | 119.9° |
| C3 | C2 | H5 | 120.2° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H7 | 120.0° | 119.9° |
| C4 | C3 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C5 | C6 | C7 | 118.0° | 120.0° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 123.4° | 120.0° |
| C6 | C7 | C8 | 113.7° | 109.5° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C6 | C7 | H10 | 108.4° | 109.5° |
| C7 | C8 | O | 122.1° | 119.9° |
| C7 | C8 | N | 116.5° | 120.0° |
| C8 | C7 | H9 | 108.4° | 109.5° |
| C8 | C7 | H10 | 108.4° | 109.4° |
| O | C8 | N | 121.4° | 120.1° |
| C8 | N | C9 | 122.8° | 120.6° |
| C8 | N | C15 | 121.0° | 120.7° |
| N | C9 | C10 | 111.4° | 108.8° |
| C9 | N | C15 | 116.2° | 118.7° |
| N | C9 | H11 | 109.0° | 109.6° |
| N | C9 | H12 | 109.0° | 109.7° |
| C9 | C10 | C11 | 106.2° | 109.5° |
| C9 | C10 | C12 | 109.6° | 109.3° |
| C9 | C10 | H | 109.9° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.6° |
| C10 | C9 | H12 | 109.0° | 109.6° |
| C10 | C11 | N1 | 116.0° | 120.0° |
| C10 | C11 | O1 | 121.0° | 120.0° |
| C11 | C10 | C12 | 111.3° | 109.5° |
| C11 | C10 | H | 110.1° | 109.5° |
| N1 | C11 | O1 | 123.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C10 | C12 | C13 | 109.2° | 109.5° |
| C12 | C10 | H | 109.8° | 109.5° |
| C10 | C12 | H15 | 109.5° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C12 | C13 | C14 | 113.0° | 109.5° |
| C12 | C13 | C15 | 110.6° | 109.3° |
| C12 | C13 | H1 | 108.2° | 109.6° |
| C13 | C12 | H15 | 109.5° | 109.5° |
| C13 | C12 | H16 | 109.6° | 109.4° |
| C13 | C14 | N2 | 116.1° | 120.0° |
| C13 | C14 | O2 | 121.3° | 120.0° |
| C14 | C13 | C15 | 108.2° | 109.5° |
| C14 | C13 | H1 | 108.5° | 109.4° |
| N2 | C14 | O2 | 122.4° | 120.0° |
| C14 | N2 | H17 | 120.0° | 120.0° |
| C14 | N2 | H18 | 120.0° | 120.1° |
| C13 | C15 | N | 109.8° | 108.8° |
| C15 | C13 | H1 | 108.3° | 109.5° |
| C13 | C15 | H19 | 109.4° | 109.6° |
| C13 | C15 | H20 | 109.4° | 109.6° |
| N | C15 | H19 | 109.4° | 109.6° |
| N | C15 | H20 | 109.4° | 109.7° |
| H13 | N1 | H14 | 120.0° | 120.0° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.4° | 109.5° |
| H17 | N2 | H18 | 120.0° | 120.0° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.6° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 1.7° | 0.0° |
| C | S | C1 | C6 | 177.0° | 179.8° |
| S | C | H3 | H4 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H4 | H2 | 120.0° | 119.9° |
| S | C1 | C2 | C6 | 178.7° | 179.7° |
| S | C1 | C2 | C3 | 179.2° | 180.0° |
| S | C1 | C6 | C5 | 179.4° | 179.7° |
| S | C1 | C6 | C7 | 4.6° | 0.3° |
| C1 | S | C | H3 | 180.0° | 180.0° |
| C1 | S | C | H4 | 60.0° | 59.9° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| S | C1 | C2 | H5 | 0.8° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 174.2° | 180.0° |
| C1 | C2 | C3 | H6 | 179.4° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H7 | 179.3° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C3 | C4 | C5 | H8 | 179.1° | 179.8° |
| C4 | C3 | C2 | H5 | 179.4° | 179.8° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C4 | C5 | C6 | C7 | 174.3° | 180.0° |
| C5 | C4 | C3 | H6 | 179.3° | 180.0° |
| C5 | C6 | C1 | C7 | 174.8° | 180.0° |
| C5 | C6 | C7 | C8 | 111.2° | 95.0° |
| C6 | C5 | C4 | H7 | 179.1° | 180.0° |
| C5 | C6 | C7 | H9 | 9.4° | 25.1° |
| C5 | C6 | C7 | H10 | 128.2° | 145.1° |
| C1 | C6 | C7 | C8 | 74.0° | 85.0° |
| C1 | C6 | C5 | H8 | 179.2° | 179.9° |
| C1 | C6 | C7 | H9 | 165.4° | 155.0° |
| C1 | C6 | C7 | H10 | 46.7° | 35.0° |
| C6 | C1 | C2 | H5 | 179.5° | 180.0° |
| C6 | C7 | C8 | H9 | 120.6° | 120.1° |
| C6 | C7 | C8 | H10 | 120.6° | 120.0° |
| C6 | C7 | C8 | O | 9.6° | 0.1° |
| C6 | C7 | C8 | N | 172.4° | 180.0° |
| C7 | C6 | C5 | H8 | 5.7° | 0.0° |
| C6 | C7 | H9 | H10 | 118.1° | 120.0° |
| C7 | C8 | O | N | 177.9° | 179.9° |
| C7 | C8 | N | C9 | 5.1° | 180.0° |
| C7 | C8 | N | C15 | 176.3° | 0.0° |
| C8 | C7 | H9 | H10 | 118.1° | 119.9° |
| O | C8 | N | C9 | 172.9° | 0.0° |
| O | C8 | N | C15 | 5.7° | 180.0° |
| O | C8 | C7 | H9 | 111.1° | 120.0° |
| O | C8 | C7 | H10 | 130.2° | 120.0° |
| C8 | N | C9 | C15 | 178.7° | 180.0° |
| C8 | N | C9 | C10 | 127.0° | 126.4° |
| C8 | N | C15 | C13 | 127.3° | 126.4° |
| N | C8 | C7 | H9 | 66.9° | 59.9° |
| N | C8 | C7 | H10 | 51.8° | 60.0° |
| C8 | N | C15 | H19 | 112.6° | 113.8° |
| C8 | N | C15 | H20 | 7.3° | 6.5° |
| C8 | N | C9 | H11 | 112.7° | 6.6° |
| C8 | N | C9 | H12 | 6.7° | 113.8° |
| N | C9 | C10 | H11 | 120.3° | 119.8° |
| N | C9 | C10 | H12 | 120.3° | 119.9° |
| N | C9 | C10 | C11 | 174.8° | 174.6° |
| N | C9 | C10 | C12 | 54.5° | 54.6° |
| C9 | N | C15 | C13 | 53.9° | 53.6° |
| N | C9 | C10 | H | 66.2° | 65.4° |
| C9 | N | C15 | H19 | 66.1° | 66.2° |
| C9 | N | C15 | H20 | 174.0° | 173.5° |
| N | C9 | H11 | H12 | 119.2° | 120.4° |
| C9 | C10 | C11 | C12 | 119.2° | 119.9° |
| C9 | C10 | C11 | H | 118.9° | 120.1° |
| C9 | C10 | C11 | N1 | 101.9° | 60.1° |
| C9 | C10 | C11 | O1 | 77.2° | 119.9° |
| C9 | C10 | C12 | H | 120.8° | 120.0° |
| C9 | C10 | C12 | C13 | 57.5° | 61.4° |
| C10 | C9 | N | C15 | 54.3° | 53.5° |
| C9 | C10 | C12 | H15 | 62.5° | 58.6° |
| C9 | C10 | C12 | H16 | 177.5° | 178.6° |
| C10 | C9 | H11 | H12 | 119.1° | 120.3° |
| C10 | C11 | N1 | O1 | 179.2° | 180.0° |
| C11 | C10 | C12 | H | 122.1° | 120.0° |
| C11 | C10 | C12 | C13 | 174.6° | 178.6° |
| C10 | C11 | N1 | H13 | 179.2° | 0.0° |
| C10 | C11 | N1 | H14 | 0.9° | 179.7° |
| C11 | C10 | C12 | H15 | 54.6° | 61.3° |
| C11 | C10 | C12 | H16 | 65.4° | 58.7° |
| C11 | C10 | C9 | H11 | 54.5° | 65.6° |
| C11 | C10 | C9 | H12 | 64.9° | 54.7° |
| N1 | C11 | C10 | C12 | 138.8° | 180.0° |
| C11 | N1 | H13 | H14 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 16.9° | 59.9° |
| O1 | C11 | C10 | C12 | 42.0° | 0.0° |
| O1 | C11 | N1 | H13 | 0.0° | 180.0° |
| O1 | C11 | N1 | H14 | 180.0° | 0.3° |
| O1 | C11 | C10 | H | 163.9° | 120.0° |
| C10 | C12 | C13 | H15 | 120.0° | 120.1° |
| C10 | C12 | C13 | H16 | 120.0° | 120.0° |
| C10 | C12 | C13 | C14 | 179.9° | 178.7° |
| C10 | C12 | C13 | C15 | 58.4° | 61.4° |
| C10 | C12 | C13 | H1 | 59.9° | 58.6° |
| C10 | C12 | H15 | H16 | 120.1° | 120.0° |
| C12 | C10 | C9 | H11 | 65.8° | 174.5° |
| C12 | C10 | C9 | H12 | 174.8° | 65.2° |
| C12 | C13 | C14 | C15 | 122.8° | 119.8° |
| C12 | C13 | C14 | H1 | 120.0° | 120.1° |
| C12 | C13 | C14 | N2 | 121.7° | 179.9° |
| C12 | C13 | C14 | O2 | 63.7° | 0.1° |
| C12 | C13 | C15 | H1 | 118.4° | 120.1° |
| C12 | C13 | C15 | N | 55.0° | 54.7° |
| C13 | C12 | C10 | H | 63.3° | 58.6° |
| C12 | C13 | C15 | H19 | 65.1° | 65.1° |
| C12 | C13 | C15 | H20 | 175.1° | 174.6° |
| C13 | C12 | H15 | H16 | 120.1° | 119.9° |
| C13 | C14 | N2 | O2 | 174.6° | 179.9° |
| C14 | C13 | C15 | H1 | 117.4° | 120.0° |
| C14 | C13 | C15 | N | 179.3° | 174.6° |
| C14 | C13 | C15 | H19 | 59.2° | 54.8° |
| C14 | C13 | C15 | H20 | 60.6° | 65.4° |
| C13 | C14 | N2 | H17 | 174.6° | 0.0° |
| C13 | C14 | N2 | H18 | 5.4° | 180.0° |
| C14 | C13 | C12 | H15 | 60.0° | 61.3° |
| C14 | C13 | C12 | H16 | 60.1° | 58.7° |
| N2 | C14 | C13 | C15 | 115.5° | 60.1° |
| N2 | C14 | C13 | H1 | 1.7° | 60.0° |
| C14 | N2 | H17 | H18 | 180.0° | 180.0° |
| O2 | C14 | C13 | C15 | 59.1° | 119.9° |
| O2 | C14 | C13 | H1 | 176.4° | 120.0° |
| O2 | C14 | N2 | H17 | 0.0° | 179.9° |
| O2 | C14 | N2 | H18 | 180.0° | 0.0° |
| C13 | C15 | N | H19 | 120.1° | 119.8° |
| C13 | C15 | N | H20 | 120.1° | 119.9° |
| C13 | C15 | H19 | H20 | 119.8° | 120.3° |
| C15 | C13 | C12 | H15 | 61.5° | 58.7° |
| C15 | C13 | C12 | H16 | 178.4° | 178.6° |
| N | C15 | C13 | H1 | 63.3° | 65.4° |
| N | C15 | H19 | H20 | 119.8° | 120.4° |
| C15 | N | C9 | H11 | 66.0° | 173.4° |
| C15 | N | C9 | H12 | 174.6° | 66.2° |
| H7 | C4 | C5 | H8 | 0.9° | 0.0° |
| H7 | C4 | C3 | H6 | 0.8° | 0.2° |
| H | C10 | C12 | H15 | 176.7° | 178.6° |
| H | C10 | C12 | H16 | 56.7° | 61.4° |
| H | C10 | C9 | H11 | 173.5° | 54.5° |
| H | C10 | C9 | H12 | 54.1° | 174.8° |
| H1 | C13 | C15 | H19 | 176.6° | 174.8° |
| H1 | C13 | C15 | H20 | 56.8° | 54.6° |
| H1 | C13 | C12 | H15 | 179.9° | 178.7° |
| H1 | C13 | C12 | H16 | 60.0° | 61.3° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.6° | 0.2° |
