A1B4C
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 | 1.77Å | |
| C1 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| O | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| 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 | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | 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 | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 102.3° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.4° | 109.5° |
| S | C1 | N | 118.4° | 119.7° |
| S | C1 | C5 | 118.1° | 119.8° |
| C1 | N | C2 | 117.0° | 121.7° |
| N | C1 | C5 | 123.4° | 120.5° |
| N | C2 | C3 | 124.0° | 121.0° |
| N | C2 | H4 | 118.0° | 119.5° |
| C2 | C3 | C4 | 118.8° | 119.3° |
| C2 | C3 | H5 | 120.6° | 120.3° |
| C3 | C2 | H4 | 118.0° | 119.5° |
| C3 | C4 | C5 | 118.2° | 118.5° |
| C3 | C4 | H6 | 120.9° | 120.7° |
| C4 | C3 | H5 | 120.6° | 120.3° |
| C4 | C5 | C1 | 118.6° | 119.0° |
| C4 | C5 | N1 | 122.1° | 120.5° |
| C5 | C4 | H6 | 120.9° | 120.8° |
| C1 | C5 | N1 | 119.2° | 120.5° |
| C5 | N1 | C6 | 122.6° | 120.0° |
| C5 | N1 | H7 | 118.7° | 120.0° |
| N1 | C6 | O | 122.5° | 120.0° |
| N1 | C6 | N2 | 116.0° | 120.0° |
| C6 | N1 | H7 | 118.7° | 120.0° |
| O | C6 | N2 | 121.5° | 119.9° |
| C6 | N2 | C7 | 124.6° | 120.6° |
| C6 | N2 | C12 | 119.1° | 120.7° |
| N2 | C7 | C8 | 111.6° | 108.8° |
| C7 | N2 | C12 | 115.8° | 118.7° |
| N2 | C7 | H8 | 108.9° | 109.5° |
| N2 | C7 | H9 | 108.9° | 109.7° |
| C7 | C8 | C9 | 110.7° | 109.3° |
| C8 | C7 | H8 | 109.0° | 109.6° |
| C8 | C7 | H9 | 109.0° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | C10 | 110.7° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C8 | C9 | H13 | 109.2° | 109.4° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | C12 | 109.0° | 109.3° |
| C9 | C10 | H | 108.1° | 109.5° |
| C10 | C9 | H12 | 109.2° | 109.5° |
| C10 | C9 | H13 | 109.2° | 109.5° |
| C10 | C11 | N3 | 115.6° | 120.0° |
| C10 | C11 | O1 | 121.1° | 120.0° |
| C11 | C10 | C12 | 111.2° | 109.5° |
| C11 | C10 | H | 108.3° | 109.5° |
| N3 | C11 | O1 | 123.3° | 120.0° |
| C11 | N3 | H14 | 120.0° | 120.0° |
| C11 | N3 | H15 | 120.0° | 120.0° |
| C10 | C12 | N2 | 110.2° | 108.8° |
| C12 | C10 | H | 108.2° | 109.6° |
| C10 | C12 | H16 | 109.3° | 109.6° |
| C10 | C12 | H17 | 109.3° | 109.6° |
| N2 | C12 | H16 | 109.3° | 109.6° |
| N2 | C12 | H17 | 109.3° | 109.7° |
| H14 | N3 | H15 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.4° | 109.6° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.6° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | N | 0.2° | 0.0° |
| C | S | C1 | C5 | 177.0° | 179.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H3 | H1 | 120.0° | 120.0° |
| S | C1 | N | C5 | 177.1° | 179.9° |
| S | C1 | N | C2 | 175.7° | 179.4° |
| S | C1 | C5 | C4 | 175.8° | 180.0° |
| S | C1 | C5 | N1 | 2.5° | 0.1° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 180.0° |
| C1 | N | C2 | C3 | 0.1° | 0.8° |
| N | C1 | C5 | C4 | 1.3° | 0.1° |
| N | C1 | C5 | N1 | 179.6° | 180.0° |
| C1 | N | C2 | H4 | 179.9° | 179.7° |
| N | C2 | C3 | H4 | 180.0° | 179.5° |
| N | C2 | C3 | C4 | 1.6° | 0.5° |
| C2 | N | C1 | C5 | 1.4° | 0.5° |
| N | C2 | C3 | H5 | 178.4° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | H6 | 178.3° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C1 | 0.3° | 0.3° |
| C3 | C4 | C5 | N1 | 177.9° | 179.8° |
| C4 | C3 | C2 | H4 | 178.3° | 180.0° |
| C4 | C5 | C1 | N1 | 178.3° | 179.9° |
| C4 | C5 | N1 | C6 | 110.5° | 16.7° |
| C4 | C5 | N1 | H7 | 69.6° | 163.6° |
| C5 | C4 | C3 | H5 | 178.3° | 180.0° |
| C1 | C5 | N1 | C6 | 71.3° | 163.4° |
| C1 | C5 | N1 | H7 | 108.7° | 16.3° |
| C1 | C5 | C4 | H6 | 179.7° | 180.0° |
| C5 | N1 | C6 | H7 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 6.5° | 2.4° |
| C5 | N1 | C6 | N2 | 176.0° | 177.6° |
| N1 | C5 | C4 | H6 | 2.0° | 0.1° |
| N1 | C6 | O | N2 | 177.4° | 180.0° |
| N1 | C6 | N2 | C7 | 9.6° | 4.1° |
| N1 | C6 | N2 | C12 | 178.8° | 175.9° |
| O | C6 | N2 | C7 | 172.9° | 175.9° |
| O | C6 | N2 | C12 | 1.3° | 4.0° |
| O | C6 | N1 | H7 | 173.5° | 177.9° |
| C6 | N2 | C7 | C12 | 171.8° | 180.0° |
| C6 | N2 | C7 | C8 | 119.6° | 126.4° |
| C6 | N2 | C12 | C10 | 116.9° | 126.4° |
| N2 | C6 | N1 | H7 | 4.0° | 2.2° |
| C6 | N2 | C7 | H8 | 120.0° | 6.5° |
| C6 | N2 | C7 | H9 | 0.7° | 113.8° |
| C6 | N2 | C12 | H16 | 123.0° | 113.9° |
| C6 | N2 | C12 | H17 | 3.2° | 6.5° |
| N2 | C7 | C8 | H8 | 120.3° | 119.8° |
| N2 | C7 | C8 | H9 | 120.3° | 119.9° |
| N2 | C7 | C8 | C9 | 50.8° | 54.6° |
| C7 | N2 | C12 | C10 | 55.4° | 53.6° |
| N2 | C7 | H8 | H9 | 119.0° | 120.4° |
| N2 | C7 | C8 | H10 | 171.0° | 174.6° |
| N2 | C7 | C8 | H11 | 69.4° | 65.3° |
| C7 | N2 | C12 | H16 | 64.7° | 66.2° |
| C7 | N2 | C12 | H17 | 175.5° | 173.4° |
| C7 | C8 | C9 | H10 | 120.2° | 120.0° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 55.7° | 61.4° |
| C8 | C7 | N2 | C12 | 52.2° | 53.6° |
| C8 | C7 | H8 | H9 | 119.0° | 120.3° |
| C7 | C8 | H10 | H11 | 119.4° | 120.1° |
| C7 | C8 | C9 | H12 | 64.5° | 58.7° |
| C7 | C8 | C9 | H13 | 175.9° | 178.6° |
| C8 | C9 | C10 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | H13 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 178.0° | 178.7° |
| C8 | C9 | C10 | C12 | 58.6° | 61.4° |
| C9 | C8 | C7 | H8 | 69.5° | 174.4° |
| C9 | C8 | C7 | H9 | 171.1° | 65.3° |
| C9 | C8 | H10 | H11 | 119.4° | 120.1° |
| C8 | C9 | C10 | H | 58.8° | 58.7° |
| C8 | C9 | H12 | H13 | 119.5° | 119.9° |
| C9 | C10 | C11 | C12 | 122.1° | 119.8° |
| C9 | C10 | C11 | H | 119.1° | 120.0° |
| C9 | C10 | C11 | N3 | 108.9° | 180.0° |
| C9 | C10 | C11 | O1 | 73.3° | 0.1° |
| C9 | C10 | C12 | H | 117.3° | 120.0° |
| C9 | C10 | C12 | N2 | 57.0° | 54.7° |
| C10 | C9 | C8 | H10 | 175.9° | 178.6° |
| C10 | C9 | C8 | H11 | 64.5° | 58.6° |
| C10 | C9 | H12 | H13 | 119.4° | 120.0° |
| C9 | C10 | C12 | H16 | 63.1° | 65.1° |
| C9 | C10 | C12 | H17 | 177.1° | 174.6° |
| C10 | C11 | N3 | O1 | 177.8° | 180.0° |
| C11 | C10 | C12 | H | 118.8° | 120.1° |
| C11 | C10 | C12 | N2 | 179.1° | 174.6° |
| C10 | C11 | N3 | H14 | 177.8° | 0.0° |
| C10 | C11 | N3 | H15 | 2.3° | 180.0° |
| C11 | C10 | C9 | H12 | 61.8° | 61.3° |
| C11 | C10 | C9 | H13 | 57.8° | 58.7° |
| C11 | C10 | C12 | H16 | 60.7° | 54.8° |
| C11 | C10 | C12 | H17 | 59.1° | 65.5° |
| N3 | C11 | C10 | C12 | 128.9° | 60.1° |
| C11 | N3 | H14 | H15 | 180.0° | 180.0° |
| N3 | C11 | C10 | H | 10.2° | 60.0° |
| O1 | C11 | C10 | C12 | 48.9° | 119.9° |
| O1 | C11 | N3 | H14 | 0.0° | 180.0° |
| O1 | C11 | N3 | H15 | 180.0° | 0.0° |
| O1 | C11 | C10 | H | 167.6° | 120.0° |
| C10 | C12 | N2 | H16 | 120.1° | 119.8° |
| C10 | C12 | N2 | H17 | 120.1° | 119.8° |
| C12 | C10 | C9 | H12 | 61.6° | 58.6° |
| C12 | C10 | C9 | H13 | 178.8° | 178.6° |
| C10 | C12 | H16 | H17 | 119.7° | 120.3° |
| C12 | N2 | C7 | H8 | 68.2° | 173.4° |
| C12 | N2 | C7 | H9 | 172.6° | 66.3° |
| N2 | C12 | C10 | H | 60.3° | 65.3° |
| N2 | C12 | H16 | H17 | 119.6° | 120.4° |
| H6 | C4 | C3 | H5 | 1.7° | 0.2° |
| H8 | C7 | C8 | H10 | 50.6° | 65.6° |
| H8 | C7 | C8 | H11 | 170.2° | 54.4° |
| H9 | C7 | C8 | H10 | 68.7° | 54.7° |
| H9 | C7 | C8 | H11 | 50.9° | 174.8° |
| H10 | C8 | C9 | H12 | 55.7° | 61.3° |
| H10 | C8 | C9 | H13 | 63.9° | 58.6° |
| H11 | C8 | C9 | H12 | 175.3° | 178.6° |
| H11 | C8 | C9 | H13 | 55.7° | 61.4° |
| H | C10 | C9 | H12 | 178.9° | 178.7° |
| H | C10 | C9 | H13 | 61.5° | 61.3° |
| H | C10 | C12 | H16 | 179.6° | 174.9° |
| H | C10 | C12 | H17 | 59.8° | 54.6° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.6° | 0.0° |
