A1B2Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.82Å | |
| 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 | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.43Å | |
| C7 | N | sing | 1.47Å | 1.46Å | |
| N | C8 | sing | 1.35Å | 1.38Å | |
| O | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.3° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.4° | 109.4° |
| S | C1 | C2 | 122.1° | 120.2° |
| S | C1 | C6 | 118.2° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C1 | C2 | H4 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | H6 | 119.8° | 120.0° |
| C4 | C3 | H5 | 119.8° | 119.8° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H6 | 119.8° | 119.8° |
| C4 | C5 | H7 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.6° | 119.8° |
| C5 | C6 | N | 118.7° | 120.1° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C1 | C6 | N | 121.5° | 120.1° |
| C6 | N | C7 | 117.1° | 119.9° |
| C6 | N | C8 | 122.7° | 120.0° |
| C7 | N | C8 | 119.0° | 120.0° |
| N | C7 | H10 | 109.5° | 109.5° |
| N | C7 | H8 | 109.5° | 109.5° |
| N | C7 | H9 | 109.5° | 109.5° |
| N | C8 | O | 120.5° | 120.0° |
| N | C8 | N1 | 118.0° | 120.0° |
| O | C8 | N1 | 121.4° | 120.0° |
| C8 | N1 | C9 | 127.8° | 120.6° |
| C8 | N1 | C14 | 117.7° | 120.6° |
| N1 | C9 | C10 | 112.3° | 108.7° |
| C9 | N1 | C14 | 114.5° | 118.7° |
| N1 | C9 | H11 | 108.7° | 109.6° |
| N1 | C9 | H12 | 108.8° | 109.6° |
| C9 | C10 | C11 | 111.5° | 109.3° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.5° |
| C10 | C9 | H11 | 108.8° | 109.6° |
| C10 | C9 | H12 | 108.8° | 109.6° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C11 | C10 | H14 | 108.9° | 109.5° |
| C10 | C11 | H15 | 109.2° | 109.4° |
| C10 | C11 | H16 | 109.2° | 109.5° |
| C11 | C12 | C13 | 111.5° | 109.4° |
| C11 | C12 | C14 | 108.8° | 109.3° |
| C11 | C12 | H | 107.2° | 109.5° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C11 | H16 | 109.2° | 109.5° |
| C12 | C13 | N2 | 115.8° | 120.0° |
| C12 | C13 | O1 | 121.1° | 120.1° |
| C13 | C12 | C14 | 114.3° | 109.5° |
| C13 | C12 | H | 107.5° | 109.5° |
| N2 | C13 | O1 | 123.0° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C13 | N2 | H17 | 120.0° | 120.0° |
| C12 | C14 | N1 | 110.4° | 108.7° |
| C14 | C12 | H | 107.3° | 109.6° |
| C12 | C14 | H19 | 109.2° | 109.6° |
| C12 | C14 | H20 | 109.2° | 109.6° |
| N1 | C14 | H19 | 109.3° | 109.6° |
| N1 | C14 | H20 | 109.3° | 109.6° |
| H10 | C7 | H8 | 109.4° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H18 | N2 | H17 | 120.0° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.8° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 1.5° | 0.0° |
| C | S | C1 | C6 | 177.7° | 179.8° |
| S | C | H2 | H1 | 120.0° | 120.1° |
| S | C | H2 | H3 | 120.0° | 119.9° |
| S | C | H1 | H3 | 119.9° | 120.0° |
| S | C1 | C2 | C6 | 179.2° | 179.8° |
| S | C1 | C2 | C3 | 178.7° | 180.0° |
| S | C1 | C6 | C5 | 179.3° | 179.7° |
| S | C1 | C6 | N | 4.4° | 0.2° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 1.3° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | N | 174.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | H6 | 179.8° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H7 | 179.2° | 179.8° |
| C4 | C3 | C2 | H4 | 179.6° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | N | 174.4° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| C5 | C6 | C1 | N | 174.9° | 179.9° |
| C5 | C6 | N | C7 | 45.1° | 105.0° |
| C5 | C6 | N | C8 | 122.3° | 75.0° |
| C6 | C5 | C4 | H6 | 179.2° | 180.0° |
| C1 | C6 | N | C7 | 139.9° | 75.1° |
| C1 | C6 | N | C8 | 52.6° | 104.9° |
| C1 | C6 | C5 | H7 | 179.3° | 179.9° |
| C6 | C1 | C2 | H4 | 179.5° | 180.0° |
| C6 | N | C7 | C8 | 168.0° | 180.0° |
| C6 | N | C8 | O | 32.3° | 158.5° |
| C6 | N | C8 | N1 | 148.5° | 21.5° |
| N | C6 | C5 | H7 | 5.6° | 0.0° |
| C6 | N | C7 | H10 | 180.0° | 95.2° |
| C6 | N | C7 | H8 | 60.0° | 144.8° |
| C6 | N | C7 | H9 | 60.0° | 24.8° |
| C7 | N | C8 | O | 135.0° | 21.4° |
| C7 | N | C8 | N1 | 44.2° | 158.5° |
| N | C7 | H10 | H8 | 120.0° | 120.0° |
| N | C7 | H10 | H9 | 120.0° | 120.0° |
| N | C7 | H8 | H9 | 120.0° | 120.0° |
| N | C8 | O | N1 | 179.1° | 179.9° |
| N | C8 | N1 | C9 | 20.0° | 25.9° |
| N | C8 | N1 | C14 | 158.0° | 153.9° |
| C8 | N | C7 | H10 | 12.0° | 84.9° |
| C8 | N | C7 | H8 | 108.0° | 35.1° |
| C8 | N | C7 | H9 | 132.0° | 155.1° |
| O | C8 | N1 | C9 | 160.8° | 154.1° |
| O | C8 | N1 | C14 | 21.2° | 26.2° |
| C8 | N1 | C9 | C14 | 178.1° | 179.8° |
| C8 | N1 | C9 | C10 | 129.3° | 126.1° |
| C8 | N1 | C14 | C12 | 124.6° | 126.1° |
| C8 | N1 | C9 | H11 | 110.3° | 114.1° |
| C8 | N1 | C9 | H12 | 8.8° | 6.3° |
| C8 | N1 | C14 | H19 | 115.3° | 6.3° |
| C8 | N1 | C14 | H20 | 4.4° | 114.1° |
| N1 | C9 | C10 | H11 | 120.4° | 119.7° |
| N1 | C9 | C10 | H12 | 120.4° | 119.7° |
| N1 | C9 | C10 | C11 | 50.0° | 54.6° |
| C9 | N1 | C14 | C12 | 57.2° | 53.7° |
| N1 | C9 | C10 | H13 | 170.3° | 65.3° |
| N1 | C9 | C10 | H14 | 70.3° | 174.6° |
| N1 | C9 | H11 | H12 | 118.7° | 120.3° |
| C9 | N1 | C14 | H19 | 62.9° | 173.4° |
| C9 | N1 | C14 | H20 | 177.3° | 66.1° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 119.9° |
| C9 | C10 | C11 | C12 | 53.6° | 61.4° |
| C10 | C9 | N1 | C14 | 52.7° | 53.6° |
| C9 | C10 | H13 | H14 | 119.0° | 120.1° |
| C9 | C10 | C11 | H15 | 66.5° | 58.6° |
| C9 | C10 | C11 | H16 | 173.8° | 178.6° |
| C10 | C9 | H11 | H12 | 118.7° | 120.4° |
| C10 | C11 | C12 | H15 | 120.2° | 120.0° |
| C10 | C11 | C12 | H16 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 175.5° | 178.7° |
| C10 | C11 | C12 | C14 | 57.5° | 61.4° |
| C11 | C10 | H13 | H14 | 119.1° | 120.0° |
| C10 | C11 | C12 | H | 58.2° | 58.7° |
| C10 | C11 | H15 | H16 | 119.4° | 120.0° |
| C11 | C10 | C9 | H11 | 70.3° | 65.1° |
| C11 | C10 | C9 | H12 | 170.5° | 174.4° |
| C11 | C12 | C13 | C14 | 123.8° | 119.8° |
| C11 | C12 | C13 | H | 117.2° | 120.0° |
| C11 | C12 | C13 | N2 | 94.3° | 179.9° |
| C11 | C12 | C13 | O1 | 87.9° | 0.0° |
| C11 | C12 | C14 | H | 115.7° | 120.0° |
| C11 | C12 | C14 | N1 | 58.4° | 54.7° |
| C12 | C11 | C10 | H13 | 173.9° | 58.6° |
| C12 | C11 | C10 | H14 | 66.7° | 178.7° |
| C12 | C11 | H15 | H16 | 119.5° | 120.0° |
| C11 | C12 | C14 | H19 | 61.7° | 174.4° |
| C11 | C12 | C14 | H20 | 178.6° | 65.1° |
| C12 | C13 | N2 | O1 | 177.7° | 179.9° |
| C13 | C12 | C14 | H | 119.1° | 120.1° |
| C13 | C12 | C14 | N1 | 176.3° | 174.6° |
| C12 | C13 | N2 | H18 | 177.7° | 180.0° |
| C12 | C13 | N2 | H17 | 2.3° | 0.0° |
| C13 | C12 | C11 | H15 | 64.3° | 61.4° |
| C13 | C12 | C11 | H16 | 55.4° | 58.7° |
| C13 | C12 | C14 | H19 | 63.5° | 65.7° |
| C13 | C12 | C14 | H20 | 56.2° | 54.8° |
| N2 | C13 | C12 | C14 | 141.8° | 60.1° |
| C13 | N2 | H18 | H17 | 180.0° | 180.0° |
| N2 | C13 | C12 | H | 22.9° | 60.1° |
| O1 | C13 | C12 | C14 | 35.9° | 119.8° |
| O1 | C13 | N2 | H18 | 0.0° | 0.1° |
| O1 | C13 | N2 | H17 | 180.0° | 179.9° |
| O1 | C13 | C12 | H | 154.9° | 120.0° |
| C12 | C14 | N1 | H19 | 120.1° | 119.7° |
| C12 | C14 | N1 | H20 | 120.1° | 119.8° |
| C14 | C12 | C11 | H15 | 62.7° | 58.6° |
| C14 | C12 | C11 | H16 | 177.7° | 178.6° |
| C12 | C14 | H19 | H20 | 119.5° | 120.4° |
| N1 | C14 | C12 | H | 57.2° | 65.3° |
| C14 | N1 | C9 | H11 | 67.7° | 66.1° |
| C14 | N1 | C9 | H12 | 173.1° | 173.4° |
| N1 | C14 | H19 | H20 | 119.6° | 120.4° |
| H6 | C4 | C5 | H7 | 0.8° | 0.0° |
| H6 | C4 | C3 | H5 | 0.2° | 0.2° |
| H10 | C7 | H8 | H9 | 120.0° | 120.0° |
| H13 | C10 | C11 | H15 | 53.8° | 178.6° |
| H13 | C10 | C11 | H16 | 65.9° | 61.4° |
| H13 | C10 | C9 | H11 | 50.0° | 174.9° |
| H13 | C10 | C9 | H12 | 69.2° | 54.4° |
| H14 | C10 | C11 | H15 | 173.2° | 61.3° |
| H14 | C10 | C11 | H16 | 53.6° | 58.7° |
| H14 | C10 | C9 | H11 | 169.3° | 54.8° |
| H14 | C10 | C9 | H12 | 50.2° | 65.7° |
| H | C12 | C11 | H15 | 178.4° | 178.7° |
| H | C12 | C11 | H16 | 62.0° | 61.3° |
| H | C12 | C14 | H19 | 177.4° | 54.4° |
| H | C12 | C14 | H20 | 62.9° | 174.9° |
| H2 | C | H1 | H3 | 120.1° | 120.0° |
| H5 | C3 | C2 | H4 | 0.4° | 0.3° |
