A1B3I
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 | 1.76Å | |
| C1 | N | doub | 1.33Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.46Å | 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 | 1.51Å | |
| 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 | 1.32Å | |
| 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 | 102.3° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.4° | 109.5° |
| S | C | H3 | 109.4° | 109.5° |
| S | C1 | N | 120.2° | 120.1° |
| S | C1 | C4 | 118.6° | 120.1° |
| C1 | N | C2 | 117.0° | 119.9° |
| N | C1 | C4 | 121.2° | 119.8° |
| N | C2 | C3 | 122.3° | 120.1° |
| N | C2 | H4 | 118.9° | 119.9° |
| C2 | C3 | N1 | 122.1° | 120.3° |
| C2 | C3 | H5 | 119.0° | 119.9° |
| C3 | C2 | H4 | 118.8° | 120.0° |
| C3 | N1 | C4 | 118.1° | 120.1° |
| N1 | C3 | H5 | 118.9° | 119.9° |
| N1 | C4 | C1 | 119.2° | 119.9° |
| N1 | C4 | C5 | 114.9° | 120.1° |
| C1 | C4 | C5 | 125.8° | 120.0° |
| C4 | C5 | C6 | 113.1° | 109.5° |
| C4 | C5 | H6 | 108.6° | 109.5° |
| C4 | C5 | H7 | 108.6° | 109.4° |
| C5 | C6 | O | 120.8° | 120.0° |
| C5 | C6 | N2 | 117.3° | 120.0° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C6 | C5 | H7 | 108.6° | 109.5° |
| O | C6 | N2 | 121.9° | 120.0° |
| C6 | N2 | C7 | 123.6° | 120.7° |
| C6 | N2 | C12 | 121.3° | 120.6° |
| N2 | C7 | C8 | 111.2° | 108.8° |
| C7 | N2 | C12 | 115.0° | 118.7° |
| N2 | C7 | H9 | 109.1° | 109.6° |
| N2 | C7 | H8 | 109.0° | 109.7° |
| C7 | C8 | C9 | 110.5° | 109.3° |
| C8 | C7 | H9 | 109.0° | 109.6° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | C10 | 111.3° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.4° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.3° | 109.4° |
| C9 | C10 | C12 | 107.2° | 109.3° |
| C9 | C10 | H | 108.1° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| C10 | C11 | N3 | 116.0° | 119.9° |
| C10 | C11 | O1 | 121.2° | 120.0° |
| C11 | C10 | C12 | 113.7° | 109.5° |
| C11 | C10 | H | 108.3° | 109.6° |
| N3 | C11 | O1 | 122.8° | 120.0° |
| C11 | N3 | H15 | 120.0° | 120.1° |
| C11 | N3 | H14 | 120.0° | 120.0° |
| C10 | C12 | N2 | 110.8° | 108.8° |
| C12 | C10 | H | 108.2° | 109.6° |
| C10 | C12 | H16 | 109.1° | 109.6° |
| C10 | C12 | H17 | 109.2° | 109.5° |
| N2 | C12 | H16 | 109.2° | 109.6° |
| N2 | C12 | H17 | 109.2° | 109.7° |
| H15 | N3 | H14 | 120.0° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.4° | 109.6° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | N | 0.3° | 0.0° |
| C | S | C1 | C4 | 178.6° | 180.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.1° |
| S | C | H1 | H3 | 120.0° | 120.1° |
| S | C1 | N | C4 | 178.9° | 179.9° |
| S | C1 | N | C2 | 178.2° | 179.9° |
| S | C1 | C4 | N1 | 178.9° | 180.0° |
| S | C1 | C4 | C5 | 1.6° | 0.0° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | N | C2 | C3 | 0.4° | 0.0° |
| N | C1 | C4 | N1 | 0.0° | 0.0° |
| N | C1 | C4 | C5 | 177.3° | 180.0° |
| C1 | N | C2 | H4 | 179.6° | 180.0° |
| N | C2 | C3 | H4 | 180.0° | 180.0° |
| N | C2 | C3 | N1 | 0.6° | 0.0° |
| C2 | N | C1 | C4 | 0.7° | 0.0° |
| N | C2 | C3 | H5 | 179.4° | 180.0° |
| C2 | C3 | N1 | H5 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 1.3° | 0.0° |
| C3 | N1 | C4 | C1 | 1.0° | 0.1° |
| C3 | N1 | C4 | C5 | 176.6° | 179.9° |
| N1 | C3 | C2 | H4 | 179.4° | 180.0° |
| N1 | C4 | C1 | C5 | 177.3° | 180.0° |
| N1 | C4 | C5 | C6 | 119.8° | 90.0° |
| N1 | C4 | C5 | H6 | 0.8° | 150.0° |
| N1 | C4 | C5 | H7 | 119.7° | 30.0° |
| C4 | N1 | C3 | H5 | 178.7° | 180.0° |
| C1 | C4 | C5 | C6 | 62.9° | 90.0° |
| C1 | C4 | C5 | H6 | 176.6° | 30.0° |
| C1 | C4 | C5 | H7 | 57.7° | 150.0° |
| C4 | C5 | C6 | H6 | 120.5° | 120.0° |
| C4 | C5 | C6 | H7 | 120.5° | 120.0° |
| C4 | C5 | C6 | O | 12.5° | 0.0° |
| C4 | C5 | C6 | N2 | 168.4° | 179.9° |
| C4 | C5 | H6 | H7 | 118.4° | 120.0° |
| C5 | C6 | O | N2 | 179.1° | 179.9° |
| C5 | C6 | N2 | C7 | 8.5° | 0.1° |
| C5 | C6 | N2 | C12 | 169.5° | 180.0° |
| C6 | C5 | H6 | H7 | 118.4° | 120.1° |
| O | C6 | N2 | C7 | 172.4° | 180.0° |
| O | C6 | N2 | C12 | 9.6° | 0.1° |
| O | C6 | C5 | H6 | 108.1° | 120.0° |
| O | C6 | C5 | H7 | 133.0° | 120.0° |
| C6 | N2 | C7 | C12 | 178.1° | 179.9° |
| C6 | N2 | C7 | C8 | 128.5° | 126.4° |
| C6 | N2 | C12 | C10 | 124.8° | 126.4° |
| N2 | C6 | C5 | H6 | 71.0° | 60.0° |
| N2 | C6 | C5 | H7 | 47.9° | 60.0° |
| C6 | N2 | C7 | H9 | 111.2° | 6.6° |
| C6 | N2 | C7 | H8 | 8.2° | 113.7° |
| C6 | N2 | C12 | H16 | 115.0° | 113.8° |
| C6 | N2 | C12 | H17 | 4.5° | 6.6° |
| N2 | C7 | C8 | H9 | 120.3° | 119.8° |
| N2 | C7 | C8 | H8 | 120.3° | 120.0° |
| N2 | C7 | C8 | C9 | 51.7° | 54.6° |
| C7 | N2 | C12 | C10 | 57.1° | 53.7° |
| N2 | C7 | H9 | H8 | 119.2° | 120.5° |
| N2 | C7 | C8 | H10 | 171.9° | 174.6° |
| N2 | C7 | C8 | H11 | 68.4° | 65.3° |
| C7 | N2 | C12 | H16 | 63.1° | 66.2° |
| C7 | N2 | C12 | H17 | 177.3° | 173.5° |
| C7 | C8 | C9 | H10 | 120.2° | 120.0° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 56.7° | 61.3° |
| C8 | C7 | N2 | C12 | 53.4° | 53.7° |
| C8 | C7 | H9 | H8 | 119.2° | 120.3° |
| C7 | C8 | H10 | H11 | 119.5° | 120.1° |
| C7 | C8 | C9 | H12 | 63.5° | 58.7° |
| C7 | C8 | C9 | H13 | 177.0° | 178.6° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 176.4° | 178.7° |
| C8 | C9 | C10 | C12 | 58.7° | 61.4° |
| C9 | C8 | C7 | H9 | 68.5° | 174.4° |
| C9 | C8 | C7 | H8 | 172.0° | 65.3° |
| C9 | C8 | H10 | H11 | 119.5° | 120.0° |
| C8 | C9 | C10 | H | 57.7° | 58.6° |
| C8 | C9 | H12 | H13 | 119.2° | 119.9° |
| C9 | C10 | C11 | C12 | 121.2° | 119.8° |
| C9 | C10 | C11 | H | 118.6° | 120.0° |
| C9 | C10 | C11 | N3 | 115.9° | 179.9° |
| C9 | C10 | C11 | O1 | 62.0° | 0.1° |
| C9 | C10 | C12 | H | 116.3° | 120.0° |
| C9 | C10 | C12 | N2 | 57.6° | 54.7° |
| C10 | C9 | C8 | H10 | 176.9° | 178.7° |
| C10 | C9 | C8 | H11 | 63.4° | 58.6° |
| C10 | C9 | H12 | H13 | 119.1° | 120.0° |
| C9 | C10 | C12 | H16 | 62.6° | 65.1° |
| C9 | C10 | C12 | H17 | 177.8° | 174.6° |
| C10 | C11 | N3 | O1 | 177.9° | 180.0° |
| C11 | C10 | C12 | H | 120.2° | 120.2° |
| C11 | C10 | C12 | N2 | 179.0° | 174.6° |
| C10 | C11 | N3 | H15 | 177.8° | 0.0° |
| C10 | C11 | N3 | H14 | 2.1° | 180.0° |
| C11 | C10 | C9 | H12 | 63.3° | 61.3° |
| C11 | C10 | C9 | H13 | 56.1° | 58.7° |
| C11 | C10 | C12 | H16 | 60.8° | 54.7° |
| C11 | C10 | C12 | H17 | 58.8° | 65.5° |
| N3 | C11 | C10 | C12 | 123.0° | 60.2° |
| C11 | N3 | H15 | H14 | 180.0° | 180.0° |
| N3 | C11 | C10 | H | 2.8° | 60.0° |
| O1 | C11 | C10 | C12 | 59.1° | 119.8° |
| O1 | C11 | N3 | H15 | 0.0° | 180.0° |
| O1 | C11 | N3 | H14 | 180.0° | 0.0° |
| O1 | C11 | C10 | H | 179.3° | 120.0° |
| C10 | C12 | N2 | H16 | 120.2° | 119.8° |
| C10 | C12 | N2 | H17 | 120.2° | 119.8° |
| C12 | C10 | C9 | H12 | 61.6° | 58.6° |
| C12 | C10 | C9 | H13 | 179.0° | 178.6° |
| C10 | C12 | H16 | H17 | 119.4° | 120.2° |
| C12 | N2 | C7 | H9 | 66.8° | 173.4° |
| C12 | N2 | C7 | H8 | 173.7° | 66.2° |
| N2 | C12 | C10 | H | 58.7° | 65.3° |
| N2 | C12 | H16 | H17 | 119.4° | 120.4° |
| H9 | C7 | C8 | H10 | 51.6° | 65.7° |
| H9 | C7 | C8 | H11 | 171.3° | 54.5° |
| H8 | C7 | C8 | H10 | 67.8° | 54.6° |
| H8 | C7 | C8 | H11 | 51.8° | 174.7° |
| H10 | C8 | C9 | H12 | 56.6° | 61.3° |
| H10 | C8 | C9 | H13 | 62.8° | 58.7° |
| H11 | C8 | C9 | H12 | 176.3° | 178.6° |
| H11 | C8 | C9 | H13 | 56.8° | 61.4° |
| H | C10 | C9 | H12 | 178.0° | 178.6° |
| H | C10 | C9 | H13 | 62.6° | 61.4° |
| H | C10 | C12 | H16 | 179.0° | 174.9° |
| H | C10 | C12 | H17 | 61.5° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.6° | 0.0° |
