A1B5X
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 | 1.38Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| O | S1 | doub | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N2 | sing | 1.66Å | 1.62Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N3 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O2 | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N2 | C11 | sing | 1.47Å | 1.48Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | 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 | 103.4° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.4° |
| S | C1 | C2 | 121.5° | 120.9° |
| S | C1 | C5 | 119.3° | 120.9° |
| C1 | C2 | C3 | 118.0° | 119.1° |
| C2 | C1 | C5 | 119.2° | 118.2° |
| C1 | C2 | H4 | 121.0° | 120.4° |
| C2 | C3 | N | 124.1° | 121.0° |
| C2 | C3 | H5 | 118.0° | 119.5° |
| C3 | C2 | H4 | 121.0° | 120.4° |
| C3 | N | C4 | 117.4° | 122.0° |
| N | C3 | H5 | 118.0° | 119.6° |
| N | C4 | C5 | 123.8° | 120.7° |
| N | C4 | H6 | 118.1° | 119.7° |
| C4 | C5 | C1 | 117.5° | 119.0° |
| C4 | C5 | N1 | 120.7° | 120.5° |
| C5 | C4 | H6 | 118.1° | 119.6° |
| C1 | C5 | N1 | 121.8° | 120.5° |
| C5 | N1 | S1 | 122.3° | 120.0° |
| C5 | N1 | H7 | 106.2° | 119.9° |
| N1 | S1 | O | 109.6° | 106.4° |
| N1 | S1 | O1 | 111.1° | 106.4° |
| N1 | S1 | N2 | 101.2° | 107.2° |
| S1 | N1 | H7 | 106.2° | 120.1° |
| O | S1 | O1 | 117.1° | 123.2° |
| O | S1 | N2 | 108.3° | 106.4° |
| O1 | S1 | N2 | 108.3° | 106.4° |
| S1 | N2 | C6 | 115.3° | 120.7° |
| S1 | N2 | C11 | 112.8° | 120.6° |
| N2 | C6 | C7 | 111.0° | 108.8° |
| C6 | N2 | C11 | 112.9° | 118.7° |
| N2 | C6 | H8 | 109.1° | 109.5° |
| N2 | C6 | H9 | 109.1° | 109.7° |
| C6 | C7 | C8 | 110.3° | 109.3° |
| C7 | C6 | H8 | 109.1° | 109.6° |
| C7 | C6 | H9 | 109.1° | 109.6° |
| C6 | C7 | H10 | 109.3° | 109.6° |
| C6 | C7 | H11 | 109.2° | 109.5° |
| C7 | C8 | C9 | 109.6° | 109.5° |
| C8 | C7 | H10 | 109.3° | 109.5° |
| C8 | C7 | H11 | 109.3° | 109.4° |
| C7 | C8 | H12 | 109.4° | 109.4° |
| C7 | C8 | H13 | 109.4° | 109.5° |
| C8 | C9 | C10 | 113.4° | 109.5° |
| C8 | C9 | C11 | 108.8° | 109.4° |
| C9 | C8 | H12 | 109.4° | 109.4° |
| C9 | C8 | H13 | 109.4° | 109.5° |
| C8 | C9 | H | 107.5° | 109.5° |
| C9 | C10 | N3 | 115.8° | 120.0° |
| C9 | C10 | O2 | 121.1° | 120.0° |
| C10 | C9 | C11 | 111.5° | 109.5° |
| C10 | C9 | H | 107.8° | 109.4° |
| N3 | C10 | O2 | 122.9° | 119.9° |
| C10 | N3 | H15 | 120.0° | 120.0° |
| C10 | N3 | H14 | 120.0° | 119.9° |
| C9 | C11 | N2 | 108.0° | 108.7° |
| C11 | C9 | H | 107.6° | 109.5° |
| C9 | C11 | H16 | 109.8° | 109.5° |
| C9 | C11 | H17 | 109.8° | 109.6° |
| N2 | C11 | H16 | 109.8° | 109.6° |
| N2 | C11 | H17 | 109.8° | 109.7° |
| H15 | N3 | H14 | 120.0° | 120.1° |
| H8 | C6 | H9 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 109.6° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| 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 | 7.2° | 0.0° |
| C | S | C1 | C5 | 172.8° | 180.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 119.9° |
| S | C1 | C2 | C5 | 180.0° | 179.9° |
| S | C1 | C2 | C3 | 179.8° | 179.4° |
| S | C1 | C5 | C4 | 179.5° | 180.0° |
| S | C1 | C5 | N1 | 3.6° | 0.1° |
| 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 | 0.2° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | N | 0.7° | 0.8° |
| C2 | C1 | C5 | C4 | 0.5° | 0.1° |
| C2 | C1 | C5 | N1 | 176.4° | 180.0° |
| C1 | C2 | C3 | H5 | 179.3° | 179.8° |
| C2 | C3 | N | H5 | 180.0° | 179.4° |
| C2 | C3 | N | C4 | 1.2° | 0.6° |
| C3 | C2 | C1 | C5 | 0.2° | 0.5° |
| C3 | N | C4 | C5 | 0.8° | 0.0° |
| C3 | N | C4 | H6 | 179.3° | 179.7° |
| N | C3 | C2 | H4 | 179.3° | 179.6° |
| N | C4 | C5 | H6 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.1° | 0.3° |
| N | C4 | C5 | N1 | 176.9° | 179.8° |
| C4 | N | C3 | H5 | 178.8° | 179.9° |
| C4 | C5 | C1 | N1 | 176.9° | 179.9° |
| C4 | C5 | N1 | S1 | 96.4° | 35.1° |
| C4 | C5 | N1 | H7 | 25.4° | 145.2° |
| C1 | C5 | N1 | S1 | 86.8° | 145.0° |
| C1 | C5 | N1 | H7 | 151.4° | 34.7° |
| C1 | C5 | C4 | H6 | 179.9° | 180.0° |
| C5 | C1 | C2 | H4 | 179.8° | 180.0° |
| C5 | N1 | S1 | H7 | 121.8° | 179.7° |
| C5 | N1 | S1 | O | 115.2° | 178.2° |
| C5 | N1 | S1 | O1 | 15.8° | 48.8° |
| C5 | N1 | S1 | N2 | 130.6° | 64.7° |
| N1 | C5 | C4 | H6 | 3.1° | 0.1° |
| N1 | S1 | O | O1 | 127.7° | 123.0° |
| N1 | S1 | O | N2 | 109.6° | 114.1° |
| N1 | S1 | O1 | N2 | 110.3° | 114.1° |
| N1 | S1 | N2 | C6 | 49.0° | 90.0° |
| N1 | S1 | N2 | C11 | 179.2° | 90.0° |
| O | S1 | O1 | N2 | 122.7° | 122.9° |
| O | S1 | N2 | C6 | 66.2° | 23.5° |
| O | S1 | N2 | C11 | 65.6° | 156.4° |
| O | S1 | N1 | H7 | 6.6° | 1.5° |
| O1 | S1 | N2 | C6 | 165.9° | 156.4° |
| O1 | S1 | N2 | C11 | 62.3° | 23.5° |
| O1 | S1 | N1 | H7 | 137.6° | 131.4° |
| S1 | N2 | C6 | C11 | 131.7° | 180.0° |
| S1 | N2 | C6 | C7 | 170.4° | 126.4° |
| S1 | N2 | C11 | C9 | 165.6° | 126.4° |
| N2 | S1 | N1 | H7 | 107.6° | 115.0° |
| S1 | N2 | C6 | H8 | 69.4° | 6.5° |
| S1 | N2 | C6 | H9 | 50.2° | 113.8° |
| S1 | N2 | C11 | H16 | 74.6° | 113.9° |
| S1 | N2 | C11 | H17 | 45.8° | 6.6° |
| N2 | C6 | C7 | H8 | 120.2° | 119.8° |
| N2 | C6 | C7 | H9 | 120.2° | 119.9° |
| N2 | C6 | C7 | C8 | 53.5° | 54.6° |
| C6 | N2 | C11 | C9 | 61.5° | 53.6° |
| N2 | C6 | H8 | H9 | 119.3° | 120.4° |
| N2 | C6 | C7 | H10 | 173.6° | 174.6° |
| N2 | C6 | C7 | H11 | 66.6° | 65.2° |
| C6 | N2 | C11 | H16 | 58.3° | 66.1° |
| C6 | N2 | C11 | H17 | 178.7° | 173.4° |
| C6 | C7 | C8 | H10 | 120.1° | 120.0° |
| C6 | C7 | C8 | H11 | 120.1° | 119.9° |
| C6 | C7 | C8 | C9 | 55.4° | 61.3° |
| C7 | C6 | N2 | C11 | 57.8° | 53.6° |
| C7 | C6 | H8 | H9 | 119.3° | 120.3° |
| C6 | C7 | H10 | H11 | 119.6° | 120.1° |
| C6 | C7 | C8 | H12 | 64.6° | 58.6° |
| C6 | C7 | C8 | H13 | 175.4° | 178.7° |
| C7 | C8 | C9 | H12 | 120.0° | 119.9° |
| C7 | C8 | C9 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 175.5° | 178.7° |
| C7 | C8 | C9 | C11 | 59.8° | 61.4° |
| C8 | C7 | C6 | H8 | 66.7° | 174.4° |
| C8 | C7 | C6 | H9 | 173.8° | 65.3° |
| C8 | C7 | H10 | H11 | 119.7° | 120.0° |
| C7 | C8 | H12 | H13 | 119.9° | 120.0° |
| C7 | C8 | C9 | H | 56.5° | 58.7° |
| C8 | C9 | C10 | C11 | 123.2° | 119.9° |
| C8 | C9 | C10 | H | 118.9° | 120.1° |
| C8 | C9 | C10 | N3 | 109.9° | 60.0° |
| C8 | C9 | C10 | O2 | 75.5° | 120.0° |
| C8 | C9 | C11 | H | 116.2° | 120.0° |
| C8 | C9 | C11 | N2 | 61.6° | 54.7° |
| C9 | C8 | C7 | H10 | 175.5° | 178.7° |
| C9 | C8 | C7 | H11 | 64.7° | 58.6° |
| C9 | C8 | H12 | H13 | 119.9° | 120.0° |
| C8 | C9 | C11 | H16 | 58.2° | 65.1° |
| C8 | C9 | C11 | H17 | 178.6° | 174.6° |
| C9 | C10 | N3 | O2 | 174.5° | 180.0° |
| C10 | C9 | C11 | H | 118.0° | 120.0° |
| C10 | C9 | C11 | N2 | 172.7° | 174.6° |
| C9 | C10 | N3 | H15 | 174.5° | 179.9° |
| C9 | C10 | N3 | H14 | 5.5° | 0.0° |
| C10 | C9 | C8 | H12 | 64.4° | 61.4° |
| C10 | C9 | C8 | H13 | 55.5° | 58.7° |
| C10 | C9 | C11 | H16 | 67.6° | 54.9° |
| C10 | C9 | C11 | H17 | 52.9° | 65.5° |
| N3 | C10 | C9 | C11 | 126.9° | 179.9° |
| C10 | N3 | H15 | H14 | 180.0° | 180.0° |
| N3 | C10 | C9 | H | 9.0° | 60.1° |
| O2 | C10 | C9 | C11 | 47.7° | 0.1° |
| O2 | C10 | N3 | H15 | 0.0° | 0.0° |
| O2 | C10 | N3 | H14 | 180.0° | 180.0° |
| O2 | C10 | C9 | H | 165.7° | 119.9° |
| C9 | C11 | N2 | H16 | 119.8° | 119.7° |
| C9 | C11 | N2 | H17 | 119.8° | 119.8° |
| C11 | C9 | C8 | H12 | 60.2° | 58.6° |
| C11 | C9 | C8 | H13 | 179.8° | 178.6° |
| C9 | C11 | H16 | H17 | 120.7° | 120.3° |
| C11 | N2 | C6 | H8 | 62.4° | 173.4° |
| C11 | N2 | C6 | H9 | 178.1° | 66.3° |
| N2 | C11 | C9 | H | 54.6° | 65.4° |
| N2 | C11 | H16 | H17 | 120.6° | 120.5° |
| H8 | C6 | C7 | H10 | 53.4° | 65.7° |
| H8 | C6 | C7 | H11 | 173.2° | 54.5° |
| H9 | C6 | C7 | H10 | 66.1° | 54.6° |
| H9 | C6 | C7 | H11 | 53.6° | 174.8° |
| H10 | C7 | C8 | H12 | 55.5° | 61.4° |
| H10 | C7 | C8 | H13 | 64.5° | 58.7° |
| H11 | C7 | C8 | H12 | 175.3° | 178.5° |
| H11 | C7 | C8 | H13 | 55.3° | 61.4° |
| H12 | C8 | C9 | H | 176.5° | 178.6° |
| H13 | C8 | C9 | H | 63.5° | 61.3° |
| H | C9 | C11 | H16 | 174.4° | 174.8° |
| H | C9 | C11 | H17 | 65.1° | 54.5° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.7° | 0.3° |
