A1B4K
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 | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | 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 | 103.6° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.4° | 109.5° |
| S | C1 | C2 | 122.0° | 120.5° |
| S | C1 | C5 | 121.2° | 120.5° |
| C1 | C2 | C3 | 120.1° | 118.4° |
| C2 | C1 | C5 | 116.8° | 119.0° |
| C1 | C2 | H4 | 120.0° | 120.8° |
| C2 | C3 | C4 | 118.8° | 119.2° |
| C2 | C3 | H5 | 120.6° | 120.4° |
| C3 | C2 | H4 | 120.0° | 120.8° |
| C3 | C4 | N | 123.4° | 120.9° |
| C3 | C4 | H6 | 118.3° | 119.5° |
| C4 | C3 | H5 | 120.6° | 120.4° |
| C4 | N | C5 | 118.3° | 121.8° |
| N | C4 | H6 | 118.3° | 119.5° |
| N | C5 | C1 | 122.7° | 120.6° |
| N | C5 | C6 | 114.5° | 119.7° |
| C1 | C5 | C6 | 122.7° | 119.7° |
| C5 | C6 | C7 | 113.2° | 109.4° |
| C5 | C6 | H7 | 108.5° | 109.5° |
| C5 | C6 | H8 | 108.5° | 109.4° |
| C6 | C7 | O | 120.6° | 120.0° |
| C6 | C7 | N1 | 117.2° | 120.0° |
| C7 | C6 | H7 | 108.5° | 109.5° |
| C7 | C6 | H8 | 108.5° | 109.5° |
| O | C7 | N1 | 122.1° | 120.0° |
| C7 | N1 | C8 | 123.5° | 120.6° |
| C7 | N1 | C13 | 121.0° | 120.6° |
| N1 | C8 | C9 | 111.4° | 108.7° |
| C8 | N1 | C13 | 115.1° | 118.8° |
| N1 | C8 | H10 | 109.0° | 109.5° |
| N1 | C8 | H9 | 109.0° | 109.6° |
| C8 | C9 | C10 | 110.2° | 109.3° |
| C9 | C8 | H10 | 109.0° | 109.6° |
| C9 | C8 | H9 | 109.0° | 109.6° |
| C8 | C9 | H11 | 109.3° | 109.5° |
| C8 | C9 | H12 | 109.3° | 109.6° |
| C9 | C10 | C11 | 111.1° | 109.6° |
| C9 | C10 | H13 | 109.0° | 109.4° |
| C9 | C10 | H14 | 109.1° | 109.5° |
| C10 | C9 | H11 | 109.3° | 109.5° |
| C10 | C9 | H12 | 109.3° | 109.5° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C10 | C11 | C13 | 108.1° | 109.3° |
| C11 | C10 | H13 | 109.1° | 109.4° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C10 | C11 | H | 108.8° | 109.5° |
| C11 | C12 | N2 | 115.9° | 120.0° |
| C11 | C12 | O1 | 121.1° | 120.0° |
| C12 | C11 | C13 | 111.5° | 109.5° |
| C12 | C11 | H | 108.9° | 109.5° |
| N2 | C12 | O1 | 123.0° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N1 | 111.6° | 108.7° |
| C11 | C13 | H17 | 108.9° | 109.6° |
| C11 | C13 | H18 | 108.9° | 109.5° |
| C13 | C11 | H | 108.8° | 109.5° |
| N1 | C13 | H17 | 109.0° | 109.6° |
| N1 | C13 | H18 | 108.9° | 109.6° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.7° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 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 | 5.2° | 0.1° |
| C | S | C1 | C5 | 176.2° | 179.7° |
| 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 | C5 | 178.6° | 179.6° |
| S | C1 | C2 | C3 | 178.1° | 180.0° |
| S | C1 | C5 | N | 177.1° | 179.8° |
| S | C1 | C5 | C6 | 7.2° | 0.4° |
| 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 | 1.9° | 0.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C5 | N | 1.5° | 0.6° |
| C2 | C1 | C5 | C6 | 174.2° | 180.0° |
| C1 | C2 | C3 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | N | 0.4° | 0.0° |
| C3 | C2 | C1 | C5 | 0.5° | 0.4° |
| C2 | C3 | C4 | H6 | 179.6° | 179.8° |
| C3 | C4 | N | H6 | 180.0° | 179.8° |
| C3 | C4 | N | C5 | 0.6° | 0.2° |
| C4 | C3 | C2 | H4 | 179.6° | 179.7° |
| C4 | N | C5 | C1 | 1.6° | 0.5° |
| C4 | N | C5 | C6 | 174.5° | 179.9° |
| N | C4 | C3 | H5 | 179.7° | 180.0° |
| N | C5 | C1 | C6 | 175.8° | 179.4° |
| N | C5 | C6 | C7 | 116.9° | 90.5° |
| C5 | N | C4 | H6 | 179.3° | 180.0° |
| N | C5 | C6 | H7 | 3.6° | 29.4° |
| N | C5 | C6 | H8 | 122.5° | 149.5° |
| C1 | C5 | C6 | C7 | 67.0° | 90.0° |
| C1 | C5 | C6 | H7 | 172.4° | 150.0° |
| C1 | C5 | C6 | H8 | 53.5° | 29.9° |
| C5 | C1 | C2 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 120.5° | 120.0° |
| C5 | C6 | C7 | H8 | 120.6° | 120.0° |
| C5 | C6 | C7 | O | 18.6° | 0.0° |
| C5 | C6 | C7 | N1 | 163.3° | 180.0° |
| C5 | C6 | H7 | H8 | 118.3° | 120.0° |
| C6 | C7 | O | N1 | 178.0° | 180.0° |
| C6 | C7 | N1 | C8 | 2.9° | 0.0° |
| C6 | C7 | N1 | C13 | 170.1° | 179.7° |
| C7 | C6 | H7 | H8 | 118.3° | 120.0° |
| O | C7 | N1 | C8 | 179.1° | 180.0° |
| O | C7 | N1 | C13 | 7.9° | 0.2° |
| O | C7 | C6 | H7 | 101.9° | 120.0° |
| O | C7 | C6 | H8 | 139.2° | 119.9° |
| C7 | N1 | C8 | C13 | 173.4° | 179.8° |
| C7 | N1 | C8 | C9 | 133.7° | 126.1° |
| C7 | N1 | C13 | C11 | 132.1° | 126.2° |
| N1 | C7 | C6 | H7 | 76.2° | 60.1° |
| N1 | C7 | C6 | H8 | 42.8° | 60.0° |
| C7 | N1 | C8 | H10 | 106.0° | 114.1° |
| C7 | N1 | C8 | H9 | 13.4° | 6.3° |
| C7 | N1 | C13 | H17 | 107.6° | 6.4° |
| C7 | N1 | C13 | H18 | 11.8° | 114.1° |
| N1 | C8 | C9 | H10 | 120.3° | 119.7° |
| N1 | C8 | C9 | H9 | 120.3° | 119.8° |
| N1 | C8 | C9 | C10 | 53.3° | 54.7° |
| C8 | N1 | C13 | C11 | 54.3° | 53.6° |
| N1 | C8 | H10 | H9 | 119.1° | 120.3° |
| C8 | N1 | C13 | H17 | 66.0° | 173.4° |
| C8 | N1 | C13 | H18 | 174.6° | 66.1° |
| N1 | C8 | C9 | H11 | 173.4° | 174.6° |
| N1 | C8 | C9 | H12 | 66.8° | 65.4° |
| C8 | C9 | C10 | H11 | 120.1° | 119.9° |
| C8 | C9 | C10 | H12 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 57.9° | 61.4° |
| C9 | C8 | N1 | C13 | 52.9° | 53.6° |
| C9 | C8 | H10 | H9 | 119.1° | 120.4° |
| C8 | C9 | C10 | H13 | 62.4° | 178.6° |
| C8 | C9 | C10 | H14 | 178.1° | 58.6° |
| C8 | C9 | H11 | H12 | 119.7° | 120.1° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 179.7° | 178.7° |
| C9 | C10 | C11 | C13 | 57.9° | 61.4° |
| C10 | C9 | C8 | H10 | 67.0° | 65.1° |
| C10 | C9 | C8 | H9 | 173.6° | 174.4° |
| C9 | C10 | H13 | H14 | 119.2° | 119.9° |
| C9 | C10 | C11 | H | 60.0° | 58.5° |
| C10 | C9 | H11 | H12 | 119.7° | 120.1° |
| C10 | C11 | C12 | C13 | 120.4° | 119.8° |
| C10 | C11 | C12 | H | 119.5° | 120.1° |
| C10 | C11 | C12 | N2 | 122.2° | 180.0° |
| C10 | C11 | C12 | O1 | 55.9° | 0.0° |
| C10 | C11 | C13 | H | 118.0° | 120.0° |
| C10 | C11 | C13 | N1 | 55.1° | 54.6° |
| C11 | C10 | H13 | H14 | 119.3° | 120.0° |
| C10 | C11 | C13 | H17 | 65.2° | 174.4° |
| C10 | C11 | C13 | H18 | 175.4° | 65.1° |
| C11 | C10 | C9 | H11 | 177.9° | 178.7° |
| C11 | C10 | C9 | H12 | 62.3° | 58.6° |
| C11 | C12 | N2 | O1 | 178.0° | 179.9° |
| C12 | C11 | C13 | H | 120.2° | 120.1° |
| C12 | C11 | C13 | N1 | 177.0° | 174.6° |
| C12 | C11 | C10 | H13 | 60.1° | 58.7° |
| C12 | C11 | C10 | H14 | 59.4° | 61.3° |
| C12 | C11 | C13 | H17 | 56.6° | 65.6° |
| C12 | C11 | C13 | H18 | 62.7° | 54.8° |
| C11 | C12 | N2 | H16 | 178.0° | 180.0° |
| C11 | C12 | N2 | H15 | 2.0° | 0.0° |
| N2 | C12 | C11 | C13 | 117.4° | 60.2° |
| C12 | N2 | H16 | H15 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 2.7° | 59.9° |
| O1 | C12 | C11 | C13 | 64.5° | 119.9° |
| O1 | C12 | N2 | H16 | 0.0° | 0.1° |
| O1 | C12 | N2 | H15 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 175.4° | 120.1° |
| C11 | C13 | N1 | H17 | 120.3° | 119.8° |
| C11 | C13 | N1 | H18 | 120.3° | 119.7° |
| C13 | C11 | C10 | H13 | 62.3° | 178.6° |
| C13 | C11 | C10 | H14 | 178.2° | 58.6° |
| C11 | C13 | H17 | H18 | 119.0° | 120.3° |
| C13 | N1 | C8 | H10 | 67.4° | 66.2° |
| C13 | N1 | C8 | H9 | 173.2° | 173.5° |
| N1 | C13 | H17 | H18 | 119.1° | 120.4° |
| N1 | C13 | C11 | H | 62.9° | 65.3° |
| H6 | C4 | C3 | H5 | 0.3° | 0.3° |
| H10 | C8 | C9 | H11 | 53.1° | 54.8° |
| H10 | C8 | C9 | H12 | 172.9° | 174.9° |
| H9 | C8 | C9 | H11 | 66.3° | 65.7° |
| H9 | C8 | C9 | H12 | 53.5° | 54.4° |
| H13 | C10 | C11 | H | 179.7° | 61.4° |
| H13 | C10 | C9 | H11 | 57.7° | 58.7° |
| H13 | C10 | C9 | H12 | 177.4° | 61.4° |
| H14 | C10 | C11 | H | 60.2° | 178.6° |
| H14 | C10 | C9 | H11 | 61.8° | 61.3° |
| H14 | C10 | C9 | H12 | 57.9° | 178.7° |
| H17 | C13 | C11 | H | 176.8° | 54.4° |
| H18 | C13 | C11 | H | 57.4° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.3° | 0.3° |
