A1B5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.75Å | |
| C1 | N | doub | 1.33Å | 1.33Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| 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 | 1.51Å | |
| 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 | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| 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 | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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° | 100.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.4° |
| S | C1 | N | 119.1° | 120.6° |
| S | C1 | C4 | 117.4° | 120.6° |
| C1 | N | C2 | 115.4° | 120.7° |
| N | C1 | C4 | 123.4° | 118.9° |
| N | C2 | N1 | 127.6° | 121.8° |
| N | C2 | H4 | 116.2° | 119.1° |
| C2 | N1 | C3 | 115.4° | 121.0° |
| N1 | C2 | H4 | 116.2° | 119.1° |
| N1 | C3 | C4 | 124.3° | 119.2° |
| N1 | C3 | H5 | 117.9° | 120.3° |
| C3 | C4 | C1 | 113.9° | 118.3° |
| C3 | C4 | C5 | 121.3° | 120.9° |
| C4 | C3 | H5 | 117.8° | 120.4° |
| C1 | C4 | C5 | 124.8° | 120.8° |
| C4 | C5 | C6 | 112.7° | 109.5° |
| C4 | C5 | H6 | 108.7° | 109.4° |
| C4 | C5 | H7 | 108.6° | 109.5° |
| C5 | C6 | O | 121.2° | 120.0° |
| C5 | C6 | N2 | 116.8° | 120.0° |
| C6 | C5 | H6 | 108.6° | 109.4° |
| C6 | C5 | H7 | 108.7° | 109.5° |
| O | C6 | N2 | 121.9° | 120.0° |
| C6 | N2 | C7 | 123.9° | 120.7° |
| C6 | N2 | C12 | 120.5° | 120.6° |
| N2 | C7 | C8 | 111.2° | 108.8° |
| C7 | N2 | C12 | 115.6° | 118.7° |
| N2 | C7 | H8 | 109.0° | 109.6° |
| N2 | C7 | H9 | 109.0° | 109.7° |
| C7 | C8 | C9 | 110.1° | 109.3° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C8 | C7 | H9 | 109.1° | 109.6° |
| C7 | C8 | H10 | 109.3° | 109.5° |
| C7 | C8 | H11 | 109.3° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | H10 | 109.3° | 109.5° |
| C9 | C8 | H11 | 109.3° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.4° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | C12 | 108.4° | 109.3° |
| C9 | C10 | H | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.1° | 109.4° |
| C10 | C9 | H13 | 109.1° | 109.4° |
| C10 | C11 | N3 | 116.1° | 120.0° |
| C10 | C11 | O1 | 121.1° | 120.0° |
| C11 | C10 | C12 | 110.0° | 109.5° |
| C11 | C10 | H | 109.3° | 109.5° |
| N3 | C11 | O1 | 122.7° | 120.0° |
| C11 | N3 | H14 | 120.0° | 120.0° |
| C11 | N3 | H15 | 120.0° | 120.0° |
| C10 | C12 | N2 | 110.3° | 108.8° |
| C12 | C10 | H | 109.1° | 109.5° |
| C10 | C12 | H16 | 109.2° | 109.6° |
| C10 | C12 | H17 | 109.2° | 109.6° |
| N2 | C12 | H16 | 109.3° | 109.6° |
| N2 | C12 | H17 | 109.2° | 109.7° |
| H14 | N3 | H15 | 120.0° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.6° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.6° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | N | 1.2° | 0.0° |
| C | S | C1 | C4 | 177.5° | 180.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C1 | N | C4 | 178.6° | 180.0° |
| S | C1 | N | C2 | 177.1° | 179.9° |
| S | C1 | C4 | C3 | 176.8° | 180.0° |
| S | C1 | C4 | C5 | 0.1° | 0.0° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | N | C2 | N1 | 0.1° | 0.1° |
| N | C1 | C4 | C3 | 1.9° | 0.0° |
| N | C1 | C4 | C5 | 178.7° | 180.0° |
| C1 | N | C2 | H4 | 179.9° | 180.0° |
| N | C2 | N1 | H4 | 180.0° | 179.9° |
| N | C2 | N1 | C3 | 1.1° | 0.0° |
| C2 | N | C1 | C4 | 1.5° | 0.1° |
| C2 | N1 | C3 | C4 | 0.6° | 0.1° |
| C2 | N1 | C3 | H5 | 179.4° | 180.0° |
| N1 | C3 | C4 | H5 | 180.0° | 179.9° |
| N1 | C3 | C4 | C1 | 0.8° | 0.1° |
| N1 | C3 | C4 | C5 | 177.8° | 180.0° |
| C3 | N1 | C2 | H4 | 178.9° | 179.9° |
| C3 | C4 | C1 | C5 | 176.8° | 180.0° |
| C3 | C4 | C5 | C6 | 111.9° | 94.9° |
| C3 | C4 | C5 | H6 | 8.6° | 25.0° |
| C3 | C4 | C5 | H7 | 127.7° | 145.0° |
| C1 | C4 | C5 | C6 | 71.5° | 85.0° |
| C1 | C4 | C5 | H6 | 168.0° | 155.0° |
| C1 | C4 | C5 | H7 | 48.9° | 35.0° |
| C1 | C4 | C3 | H5 | 179.2° | 180.0° |
| C4 | C5 | C6 | H6 | 120.5° | 119.9° |
| C4 | C5 | C6 | H7 | 120.5° | 120.1° |
| C4 | C5 | C6 | O | 11.9° | 0.1° |
| C4 | C5 | C6 | N2 | 171.4° | 180.0° |
| C4 | C5 | H6 | H7 | 118.5° | 120.0° |
| C5 | C4 | C3 | H5 | 2.2° | 0.1° |
| C5 | C6 | O | N2 | 176.5° | 179.9° |
| C5 | C6 | N2 | C7 | 1.0° | 0.0° |
| C5 | C6 | N2 | C12 | 179.2° | 180.0° |
| C6 | C5 | H6 | H7 | 118.5° | 120.0° |
| O | C6 | N2 | C7 | 177.6° | 179.9° |
| O | C6 | N2 | C12 | 2.5° | 0.0° |
| O | C6 | C5 | H6 | 108.6° | 120.0° |
| O | C6 | C5 | H7 | 132.3° | 120.0° |
| C6 | N2 | C7 | C12 | 179.9° | 180.0° |
| C6 | N2 | C7 | C8 | 125.4° | 126.4° |
| C6 | N2 | C12 | C10 | 123.7° | 126.4° |
| N2 | C6 | C5 | H6 | 68.1° | 60.1° |
| N2 | C6 | C5 | H7 | 51.0° | 59.9° |
| C6 | N2 | C7 | H8 | 114.3° | 6.6° |
| C6 | N2 | C7 | H9 | 5.1° | 113.8° |
| C6 | N2 | C12 | H16 | 116.2° | 113.8° |
| C6 | N2 | C12 | H17 | 3.6° | 6.5° |
| N2 | C7 | C8 | H8 | 120.2° | 119.8° |
| N2 | C7 | C8 | H9 | 120.3° | 119.9° |
| N2 | C7 | C8 | C9 | 52.8° | 54.7° |
| C7 | N2 | C12 | C10 | 56.1° | 53.6° |
| N2 | C7 | H8 | H9 | 119.2° | 120.4° |
| N2 | C7 | C8 | H10 | 172.9° | 174.6° |
| N2 | C7 | C8 | H11 | 67.3° | 65.3° |
| C7 | N2 | C12 | H16 | 64.0° | 66.2° |
| C7 | N2 | C12 | H17 | 176.3° | 173.5° |
| C7 | C8 | C9 | H10 | 120.1° | 119.9° |
| C7 | C8 | C9 | H11 | 120.1° | 120.0° |
| C7 | C8 | C9 | C10 | 56.6° | 61.4° |
| C8 | C7 | N2 | C12 | 54.4° | 53.6° |
| C8 | C7 | H8 | H9 | 119.3° | 120.3° |
| C7 | C8 | H10 | H11 | 119.7° | 120.1° |
| C7 | C8 | C9 | H12 | 63.6° | 58.6° |
| C7 | C8 | C9 | H13 | 176.9° | 178.7° |
| C8 | C9 | C10 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | H13 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 178.7° | 178.6° |
| C8 | C9 | C10 | C12 | 57.8° | 61.4° |
| C9 | C8 | C7 | H8 | 67.4° | 174.4° |
| C9 | C8 | C7 | H9 | 173.1° | 65.3° |
| C9 | C8 | H10 | H11 | 119.7° | 120.1° |
| C8 | C9 | C10 | H | 60.9° | 58.6° |
| C8 | C9 | H12 | H13 | 119.2° | 120.0° |
| C9 | C10 | C11 | C12 | 120.0° | 119.8° |
| C9 | C10 | C11 | H | 120.3° | 120.0° |
| C9 | C10 | C11 | N3 | 115.5° | 179.9° |
| C9 | C10 | C11 | O1 | 65.9° | 0.0° |
| C9 | C10 | C12 | H | 118.6° | 119.9° |
| C9 | C10 | C12 | N2 | 55.9° | 54.7° |
| C10 | C9 | C8 | H10 | 176.7° | 178.7° |
| C10 | C9 | C8 | H11 | 63.5° | 58.6° |
| C10 | C9 | H12 | H13 | 119.3° | 120.0° |
| C9 | C10 | C12 | H16 | 64.2° | 65.1° |
| C9 | C10 | C12 | H17 | 176.0° | 174.6° |
| C10 | C11 | N3 | O1 | 178.5° | 179.9° |
| C11 | C10 | C12 | H | 119.8° | 120.1° |
| C11 | C10 | C12 | N2 | 177.5° | 174.6° |
| C10 | C11 | N3 | H14 | 178.6° | 0.1° |
| C10 | C11 | N3 | H15 | 1.4° | 180.0° |
| C11 | C10 | C9 | H12 | 58.4° | 61.3° |
| C11 | C10 | C9 | H13 | 61.1° | 58.7° |
| C11 | C10 | C12 | H16 | 57.3° | 54.8° |
| C11 | C10 | C12 | H17 | 62.4° | 65.5° |
| N3 | C11 | C10 | C12 | 124.5° | 60.1° |
| C11 | N3 | H14 | H15 | 180.0° | 179.9° |
| N3 | C11 | C10 | H | 4.8° | 60.1° |
| O1 | C11 | C10 | C12 | 54.1° | 119.9° |
| O1 | C11 | N3 | H14 | 0.0° | 180.0° |
| O1 | C11 | N3 | H15 | 180.0° | 0.1° |
| O1 | C11 | C10 | H | 173.8° | 120.0° |
| C10 | C12 | N2 | H16 | 120.1° | 119.8° |
| C10 | C12 | N2 | H17 | 120.1° | 119.9° |
| C12 | C10 | C9 | H12 | 62.5° | 58.7° |
| C12 | C10 | C9 | H13 | 178.0° | 178.7° |
| C10 | C12 | H16 | H17 | 119.6° | 120.3° |
| C12 | N2 | C7 | H8 | 65.8° | 173.4° |
| C12 | N2 | C7 | H9 | 174.7° | 66.3° |
| N2 | C12 | C10 | H | 62.7° | 65.3° |
| N2 | C12 | H16 | H17 | 119.6° | 120.4° |
| H8 | C7 | C8 | H10 | 52.7° | 65.7° |
| H8 | C7 | C8 | H11 | 172.5° | 54.4° |
| H9 | C7 | C8 | H10 | 66.8° | 54.6° |
| H9 | C7 | C8 | H11 | 52.9° | 174.7° |
| H10 | C8 | C9 | H12 | 56.5° | 61.3° |
| H10 | C8 | C9 | H13 | 63.0° | 58.8° |
| H11 | C8 | C9 | H12 | 176.2° | 178.6° |
| H11 | C8 | C9 | H13 | 56.7° | 61.4° |
| H | C10 | C9 | H12 | 178.9° | 178.6° |
| H | C10 | C9 | H13 | 59.4° | 61.4° |
| H | C10 | C12 | H16 | 177.1° | 174.9° |
| H | C10 | C12 | H17 | 57.4° | 54.6° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
