A1B3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.78Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.32Å | 1.33Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N3 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | 102.7° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 121.9° | 120.9° |
| S | C1 | C4 | 122.7° | 120.9° |
| C1 | C2 | N | 123.8° | 119.0° |
| C2 | C1 | C4 | 115.4° | 118.2° |
| C1 | C2 | H4 | 118.1° | 120.5° |
| C2 | N | C3 | 115.2° | 120.9° |
| N | C2 | H4 | 118.1° | 120.5° |
| N | C3 | N1 | 127.5° | 122.0° |
| N | C3 | H5 | 116.3° | 119.1° |
| C3 | N1 | C4 | 117.4° | 120.9° |
| N1 | C3 | H5 | 116.2° | 118.9° |
| N1 | C4 | C1 | 120.8° | 119.0° |
| N1 | C4 | C5 | 115.4° | 120.5° |
| C1 | C4 | C5 | 123.8° | 120.5° |
| C4 | C5 | C6 | 112.2° | 109.5° |
| C4 | C5 | H6 | 108.8° | 109.5° |
| C4 | C5 | H7 | 108.8° | 109.5° |
| C5 | C6 | O | 121.1° | 119.9° |
| C5 | C6 | N2 | 116.8° | 120.0° |
| C6 | C5 | H6 | 108.8° | 109.4° |
| C6 | C5 | H7 | 108.8° | 109.5° |
| O | C6 | N2 | 121.9° | 120.1° |
| C6 | N2 | C7 | 125.2° | 120.7° |
| C6 | N2 | C12 | 120.7° | 120.6° |
| N2 | C7 | C8 | 111.2° | 108.8° |
| C7 | N2 | C12 | 113.9° | 118.7° |
| N2 | C7 | H9 | 109.1° | 109.6° |
| N2 | C7 | H8 | 109.0° | 109.7° |
| C7 | C8 | C9 | 111.0° | 109.3° |
| C8 | C7 | H9 | 109.0° | 109.6° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | C10 | 111.4° | 109.5° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.5° | 109.5° |
| C9 | C10 | C12 | 107.5° | 109.3° |
| C9 | C10 | H | 107.8° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.4° |
| C10 | C9 | H13 | 109.0° | 109.4° |
| C10 | C11 | N3 | 116.0° | 120.0° |
| C10 | C11 | O1 | 121.1° | 120.0° |
| C11 | C10 | C12 | 114.0° | 109.5° |
| C11 | C10 | H | 108.0° | 109.5° |
| N3 | C11 | O1 | 122.8° | 120.0° |
| C11 | N3 | H15 | 120.0° | 120.0° |
| C11 | N3 | H14 | 120.0° | 120.0° |
| C10 | C12 | N2 | 110.1° | 108.8° |
| C12 | C10 | H | 107.8° | 109.5° |
| C10 | C12 | H16 | 109.3° | 109.5° |
| C10 | C12 | H17 | 109.3° | 109.5° |
| N2 | C12 | H16 | 109.3° | 109.6° |
| N2 | C12 | H17 | 109.3° | 109.7° |
| H15 | N3 | H14 | 120.0° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H9 | C7 | H8 | 109.4° | 109.6° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.6° |
| H2 | C | H1 | 109.4° | 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 | 4.5° | 0.0° |
| C | S | C1 | C4 | 177.3° | 180.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C4 | 178.3° | 180.0° |
| S | C1 | C2 | N | 178.2° | 180.0° |
| S | C1 | C4 | N1 | 178.0° | 180.0° |
| S | C1 | C4 | C5 | 3.3° | 0.0° |
| C1 | S | C | H2 | 180.0° | 59.9° |
| C1 | S | C | H1 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 1.9° | 0.1° |
| C1 | C2 | N | H4 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 0.3° | 0.1° |
| C2 | C1 | C4 | N1 | 0.4° | 0.0° |
| C2 | C1 | C4 | C5 | 178.4° | 180.0° |
| C2 | N | C3 | N1 | 0.7° | 0.1° |
| N | C2 | C1 | C4 | 0.2° | 0.0° |
| C2 | N | C3 | H5 | 179.3° | 180.0° |
| N | C3 | N1 | H5 | 180.0° | 180.0° |
| N | C3 | N1 | C4 | 0.9° | 0.0° |
| C3 | N | C2 | H4 | 179.7° | 179.9° |
| C3 | N1 | C4 | C1 | 0.7° | 0.0° |
| C3 | N1 | C4 | C5 | 178.1° | 180.0° |
| N1 | C4 | C1 | C5 | 178.7° | 180.0° |
| N1 | C4 | C5 | C6 | 106.2° | 90.0° |
| N1 | C4 | C5 | H6 | 14.2° | 150.0° |
| N1 | C4 | C5 | H7 | 133.4° | 30.0° |
| C4 | N1 | C3 | H5 | 179.1° | 180.0° |
| C1 | C4 | C5 | C6 | 75.0° | 90.0° |
| C1 | C4 | C5 | H6 | 164.6° | 30.0° |
| C1 | C4 | C5 | H7 | 45.4° | 150.0° |
| C4 | C1 | C2 | H4 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 120.4° | 120.0° |
| C4 | C5 | C6 | H7 | 120.4° | 120.0° |
| C4 | C5 | C6 | O | 13.6° | 0.0° |
| C4 | C5 | C6 | N2 | 170.6° | 180.0° |
| C4 | C5 | H6 | H7 | 118.7° | 120.0° |
| C5 | C6 | O | N2 | 175.5° | 179.9° |
| C5 | C6 | N2 | C7 | 3.0° | 0.0° |
| C5 | C6 | N2 | C12 | 177.6° | 180.0° |
| C6 | C5 | H6 | H7 | 118.8° | 120.0° |
| O | C6 | N2 | C7 | 172.7° | 180.0° |
| O | C6 | N2 | C12 | 1.9° | 0.0° |
| O | C6 | C5 | H6 | 106.8° | 120.0° |
| O | C6 | C5 | H7 | 134.0° | 120.0° |
| C6 | N2 | C7 | C12 | 174.9° | 180.0° |
| C6 | N2 | C7 | C8 | 130.2° | 126.4° |
| C6 | N2 | C12 | C10 | 124.9° | 126.4° |
| N2 | C6 | C5 | H6 | 69.0° | 60.0° |
| N2 | C6 | C5 | H7 | 50.2° | 59.9° |
| C6 | N2 | C7 | H9 | 109.5° | 6.6° |
| C6 | N2 | C7 | H8 | 9.9° | 113.7° |
| C6 | N2 | C12 | H16 | 115.1° | 113.9° |
| C6 | N2 | C12 | H17 | 4.8° | 6.6° |
| N2 | C7 | C8 | H9 | 120.3° | 119.8° |
| N2 | C7 | C8 | H8 | 120.3° | 120.0° |
| N2 | C7 | C8 | C9 | 50.9° | 54.7° |
| C7 | N2 | C12 | C10 | 60.0° | 53.6° |
| N2 | C7 | H9 | H8 | 119.2° | 120.4° |
| N2 | C7 | C8 | H10 | 171.1° | 174.6° |
| N2 | C7 | C8 | H11 | 69.3° | 65.3° |
| C7 | N2 | C12 | H16 | 60.1° | 66.1° |
| C7 | N2 | C12 | H17 | 179.9° | 173.4° |
| C7 | C8 | C9 | H10 | 120.2° | 120.0° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 54.3° | 61.4° |
| C8 | C7 | N2 | C12 | 54.9° | 53.7° |
| C8 | C7 | H9 | H8 | 119.2° | 120.3° |
| C7 | C8 | H10 | H11 | 119.3° | 120.1° |
| C7 | C8 | C9 | H12 | 66.0° | 58.6° |
| C7 | C8 | C9 | H13 | 174.6° | 178.6° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.1° |
| C8 | C9 | C10 | C11 | 176.5° | 178.7° |
| C8 | C9 | C10 | C12 | 57.9° | 61.3° |
| C9 | C8 | C7 | H9 | 69.4° | 174.4° |
| C9 | C8 | C7 | H8 | 171.2° | 65.3° |
| C9 | C8 | H10 | H11 | 119.3° | 120.0° |
| C8 | C9 | C10 | H | 58.1° | 58.6° |
| C8 | C9 | H12 | H13 | 119.1° | 120.0° |
| C9 | C10 | C11 | C12 | 122.0° | 119.8° |
| C9 | C10 | C11 | H | 118.2° | 120.1° |
| C9 | C10 | C11 | N3 | 117.3° | 180.0° |
| C9 | C10 | C11 | O1 | 62.4° | 0.1° |
| C9 | C10 | C12 | H | 116.0° | 119.9° |
| C9 | C10 | C12 | N2 | 59.6° | 54.6° |
| C10 | C9 | C8 | H10 | 174.5° | 178.7° |
| C10 | C9 | C8 | H11 | 65.9° | 58.6° |
| C10 | C9 | H12 | H13 | 119.1° | 119.9° |
| C9 | C10 | C12 | H16 | 60.5° | 65.2° |
| C9 | C10 | C12 | H17 | 179.7° | 174.6° |
| C10 | C11 | N3 | O1 | 179.7° | 179.9° |
| C11 | C10 | C12 | H | 119.9° | 120.1° |
| C11 | C10 | C12 | N2 | 176.3° | 174.6° |
| C10 | C11 | N3 | H15 | 179.7° | 0.0° |
| C10 | C11 | N3 | H14 | 0.3° | 180.0° |
| C11 | C10 | C9 | H12 | 63.2° | 61.3° |
| C11 | C10 | C9 | H13 | 56.2° | 58.7° |
| C11 | C10 | C12 | H16 | 63.7° | 54.8° |
| C11 | C10 | C12 | H17 | 56.1° | 65.5° |
| N3 | C11 | C10 | C12 | 120.7° | 60.1° |
| C11 | N3 | H15 | H14 | 180.0° | 179.9° |
| N3 | C11 | C10 | H | 0.9° | 60.0° |
| O1 | C11 | C10 | C12 | 59.5° | 119.9° |
| O1 | C11 | N3 | H15 | 0.0° | 180.0° |
| O1 | C11 | N3 | H14 | 180.0° | 0.1° |
| O1 | C11 | C10 | H | 179.3° | 120.0° |
| C10 | C12 | N2 | H16 | 120.1° | 119.7° |
| C10 | C12 | N2 | H17 | 120.1° | 119.8° |
| C12 | C10 | C9 | H12 | 62.4° | 58.7° |
| C12 | C10 | C9 | H13 | 178.1° | 178.6° |
| C10 | C12 | H16 | H17 | 119.7° | 120.2° |
| C12 | N2 | C7 | H9 | 65.3° | 173.4° |
| C12 | N2 | C7 | H8 | 175.2° | 66.2° |
| N2 | C12 | C10 | H | 56.4° | 65.3° |
| N2 | C12 | H16 | H17 | 119.7° | 120.5° |
| H9 | C7 | C8 | H10 | 50.8° | 65.6° |
| H9 | C7 | C8 | H11 | 170.4° | 54.5° |
| H8 | C7 | C8 | H10 | 68.6° | 54.6° |
| H8 | C7 | C8 | H11 | 51.0° | 174.8° |
| H10 | C8 | C9 | H12 | 54.3° | 61.4° |
| H10 | C8 | C9 | H13 | 65.2° | 58.7° |
| H11 | C8 | C9 | H12 | 173.8° | 178.6° |
| H11 | C8 | C9 | H13 | 54.4° | 61.4° |
| H | C10 | C9 | H12 | 178.4° | 178.6° |
| H | C10 | C9 | H13 | 62.1° | 61.4° |
| H | C10 | C12 | H16 | 176.4° | 174.9° |
| H | C10 | C12 | H17 | 63.8° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
