A1B56
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 | 1.39Å | 1.40Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C5 | sing | 1.71Å | 1.73Å | Aromatic |
| C5 | N | doub | 1.28Å | 1.30Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C8 | sing | 1.35Å | 1.37Å | |
| O | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N3 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | C14 | sing | 1.47Å | 1.46Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | 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 | 102.7° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C1 | C2 | 123.4° | 119.8° |
| S | C1 | C7 | 116.5° | 119.8° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C2 | C1 | C7 | 120.1° | 120.4° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.3° |
| C2 | C3 | H5 | 120.1° | 119.8° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | S1 | 127.9° | 131.5° |
| C3 | C4 | C6 | 122.7° | 120.5° |
| C4 | C3 | H5 | 120.2° | 119.8° |
| C4 | S1 | C5 | 88.8° | 90.8° |
| S1 | C4 | C6 | 109.4° | 108.0° |
| S1 | C5 | N | 117.0° | 111.5° |
| S1 | C5 | H6 | 121.4° | 124.2° |
| C5 | N | C6 | 109.9° | 117.9° |
| N | C5 | H6 | 121.5° | 124.3° |
| N | C6 | C4 | 115.0° | 111.8° |
| N | C6 | C7 | 128.7° | 129.6° |
| C4 | C6 | C7 | 116.3° | 118.6° |
| C6 | C7 | C1 | 121.8° | 120.1° |
| C6 | C7 | N1 | 117.8° | 119.9° |
| C1 | C7 | N1 | 120.3° | 119.9° |
| C7 | N1 | C8 | 119.7° | 120.0° |
| C7 | N1 | H7 | 120.2° | 120.0° |
| N1 | C8 | O | 123.4° | 119.9° |
| N1 | C8 | N2 | 115.5° | 120.0° |
| C8 | N1 | H7 | 120.2° | 120.0° |
| O | C8 | N2 | 121.0° | 120.0° |
| C8 | N2 | C9 | 124.3° | 120.6° |
| C8 | N2 | C14 | 120.0° | 120.6° |
| N2 | C9 | C10 | 112.5° | 108.8° |
| C9 | N2 | C14 | 114.7° | 118.7° |
| N2 | C9 | H8 | 108.7° | 109.6° |
| N2 | C9 | H9 | 108.7° | 109.7° |
| C9 | C10 | C11 | 110.8° | 109.4° |
| C9 | C10 | H10 | 109.1° | 109.5° |
| C9 | C10 | H11 | 109.2° | 109.5° |
| C10 | C9 | H8 | 108.7° | 109.6° |
| C10 | C9 | H9 | 108.7° | 109.6° |
| C10 | C11 | C12 | 109.4° | 109.5° |
| C11 | C10 | H10 | 109.1° | 109.5° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C11 | C12 | C13 | 111.9° | 109.5° |
| C11 | C12 | C14 | 110.8° | 109.3° |
| C11 | C12 | H | 107.8° | 109.5° |
| C12 | C11 | H12 | 109.5° | 109.5° |
| C12 | C11 | H13 | 109.5° | 109.5° |
| C12 | C13 | N3 | 116.4° | 120.0° |
| C12 | C13 | O1 | 121.3° | 120.0° |
| C13 | C12 | C14 | 110.3° | 109.5° |
| C13 | C12 | H | 108.0° | 109.5° |
| N3 | C13 | O1 | 122.3° | 120.0° |
| C13 | N3 | H14 | 120.0° | 120.0° |
| C13 | N3 | H15 | 120.0° | 120.0° |
| C12 | C14 | N2 | 110.1° | 108.8° |
| C14 | C12 | H | 107.9° | 109.5° |
| C12 | C14 | H16 | 109.3° | 109.6° |
| C12 | C14 | H17 | 109.3° | 109.6° |
| N2 | C14 | H16 | 109.3° | 109.6° |
| N2 | C14 | H17 | 109.3° | 109.7° |
| H14 | N3 | H15 | 120.0° | 120.0° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.6° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 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 | C2 | 0.0° | 0.0° |
| C | S | C1 | C7 | 179.9° | 179.8° |
| 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 | C2 | C7 | 179.8° | 179.7° |
| S | C1 | C2 | C3 | 179.8° | 180.0° |
| S | C1 | C7 | C6 | 179.2° | 179.8° |
| S | C1 | C7 | N1 | 2.5° | 0.2° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.1° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 0.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.4° |
| C2 | C1 | C7 | C6 | 0.7° | 0.0° |
| C2 | C1 | C7 | N1 | 177.3° | 180.0° |
| C1 | C2 | C3 | H5 | 178.7° | 179.7° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | S1 | 175.4° | 179.9° |
| C2 | C3 | C4 | C6 | 2.0° | 0.3° |
| C3 | C2 | C1 | C7 | 0.1° | 0.2° |
| C3 | C4 | S1 | C6 | 177.7° | 179.8° |
| C3 | C4 | S1 | C5 | 178.3° | 179.8° |
| C3 | C4 | C6 | N | 178.9° | 179.8° |
| C3 | C4 | C6 | C7 | 1.4° | 0.2° |
| C4 | C3 | C2 | H4 | 178.8° | 179.9° |
| C4 | S1 | C5 | N | 0.0° | 0.1° |
| S1 | C4 | C6 | N | 1.0° | 0.0° |
| S1 | C4 | C6 | C7 | 176.5° | 180.0° |
| C4 | S1 | C5 | H6 | 180.0° | 180.0° |
| S1 | C4 | C3 | H5 | 4.6° | 0.1° |
| S1 | C5 | N | H6 | 180.0° | 179.9° |
| S1 | C5 | N | C6 | 0.5° | 0.1° |
| C5 | S1 | C4 | C6 | 0.5° | 0.0° |
| C5 | N | C6 | C4 | 1.0° | 0.0° |
| C5 | N | C6 | C7 | 176.1° | 179.9° |
| N | C6 | C4 | C7 | 177.5° | 180.0° |
| N | C6 | C7 | C1 | 177.1° | 180.0° |
| N | C6 | C7 | N1 | 0.4° | 0.0° |
| C6 | N | C5 | H6 | 179.4° | 180.0° |
| C4 | C6 | C7 | C1 | 0.0° | 0.0° |
| C4 | C6 | C7 | N1 | 176.7° | 180.0° |
| C6 | C4 | C3 | H5 | 177.9° | 179.7° |
| C6 | C7 | C1 | N1 | 176.6° | 180.0° |
| C6 | C7 | N1 | C8 | 102.6° | 44.9° |
| C6 | C7 | N1 | H7 | 77.4° | 135.4° |
| C1 | C7 | N1 | C8 | 80.6° | 135.2° |
| C1 | C7 | N1 | H7 | 99.4° | 44.6° |
| C7 | C1 | C2 | H4 | 179.9° | 180.0° |
| C7 | N1 | C8 | H7 | 180.0° | 179.7° |
| C7 | N1 | C8 | O | 3.4° | 6.0° |
| C7 | N1 | C8 | N2 | 179.4° | 173.9° |
| N1 | C8 | O | N2 | 175.8° | 180.0° |
| N1 | C8 | N2 | C9 | 8.8° | 5.1° |
| N1 | C8 | N2 | C14 | 176.6° | 175.0° |
| O | C8 | N2 | C9 | 175.0° | 174.9° |
| O | C8 | N2 | C14 | 7.2° | 5.0° |
| O | C8 | N1 | H7 | 176.6° | 174.2° |
| C8 | N2 | C9 | C14 | 168.4° | 179.9° |
| C8 | N2 | C9 | C10 | 115.1° | 126.4° |
| C8 | N2 | C14 | C12 | 114.4° | 126.3° |
| N2 | C8 | N1 | H7 | 0.6° | 5.8° |
| C8 | N2 | C9 | H8 | 124.4° | 6.5° |
| C8 | N2 | C9 | H9 | 5.3° | 113.8° |
| C8 | N2 | C14 | H16 | 125.6° | 113.8° |
| C8 | N2 | C14 | H17 | 5.7° | 6.5° |
| N2 | C9 | C10 | H8 | 120.4° | 119.8° |
| N2 | C9 | C10 | H9 | 120.5° | 119.9° |
| N2 | C9 | C10 | C11 | 52.4° | 54.6° |
| C9 | N2 | C14 | C12 | 54.6° | 53.6° |
| N2 | C9 | C10 | H10 | 172.5° | 65.4° |
| N2 | C9 | C10 | H11 | 67.9° | 174.6° |
| N2 | C9 | H8 | H9 | 118.6° | 120.4° |
| C9 | N2 | C14 | H16 | 65.5° | 66.2° |
| C9 | N2 | C14 | H17 | 174.7° | 173.4° |
| C9 | C10 | C11 | H10 | 120.2° | 120.0° |
| C9 | C10 | C11 | H11 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 55.0° | 61.4° |
| C10 | C9 | N2 | C14 | 53.2° | 53.6° |
| C9 | C10 | H10 | H11 | 119.4° | 120.1° |
| C9 | C10 | C11 | H12 | 65.0° | 58.6° |
| C9 | C10 | C11 | H13 | 175.0° | 178.6° |
| C10 | C9 | H8 | H9 | 118.6° | 120.3° |
| C10 | C11 | C12 | H12 | 120.0° | 120.0° |
| C10 | C11 | C12 | H13 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 178.9° | 178.7° |
| C10 | C11 | C12 | C14 | 57.6° | 61.4° |
| C11 | C10 | H10 | H11 | 119.4° | 120.0° |
| C10 | C11 | C12 | H | 60.2° | 58.6° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | H8 | 68.1° | 174.5° |
| C11 | C10 | C9 | H9 | 172.8° | 65.3° |
| C11 | C12 | C13 | C14 | 123.8° | 119.8° |
| C11 | C12 | C13 | H | 118.5° | 120.1° |
| C11 | C12 | C13 | N3 | 106.8° | 179.9° |
| C11 | C12 | C13 | O1 | 73.1° | 0.1° |
| C11 | C12 | C14 | H | 117.8° | 120.0° |
| C11 | C12 | C14 | N2 | 56.8° | 54.7° |
| C12 | C11 | C10 | H10 | 175.2° | 58.6° |
| C12 | C11 | C10 | H11 | 65.3° | 178.6° |
| C12 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | C14 | H16 | 63.3° | 65.2° |
| C11 | C12 | C14 | H17 | 176.9° | 174.6° |
| C12 | C13 | N3 | O1 | 179.9° | 180.0° |
| C13 | C12 | C14 | H | 117.7° | 120.1° |
| C13 | C12 | C14 | N2 | 178.7° | 174.6° |
| C12 | C13 | N3 | H14 | 179.9° | 180.0° |
| C12 | C13 | N3 | H15 | 0.2° | 0.1° |
| C13 | C12 | C11 | H12 | 61.1° | 61.3° |
| C13 | C12 | C11 | H13 | 58.9° | 58.7° |
| C13 | C12 | C14 | H16 | 61.2° | 54.7° |
| C13 | C12 | C14 | H17 | 58.6° | 65.5° |
| N3 | C13 | C12 | C14 | 129.4° | 60.2° |
| C13 | N3 | H14 | H15 | 180.0° | 179.9° |
| N3 | C13 | C12 | H | 11.7° | 60.0° |
| O1 | C13 | C12 | C14 | 50.7° | 119.9° |
| O1 | C13 | N3 | H14 | 0.0° | 0.0° |
| O1 | C13 | N3 | H15 | 180.0° | 179.9° |
| O1 | C13 | C12 | H | 168.4° | 120.0° |
| C12 | C14 | N2 | H16 | 120.1° | 119.8° |
| C12 | C14 | N2 | H17 | 120.1° | 119.8° |
| C14 | C12 | C11 | H12 | 62.4° | 58.6° |
| C14 | C12 | C11 | H13 | 177.5° | 178.6° |
| C12 | C14 | H16 | H17 | 119.7° | 120.2° |
| N2 | C14 | C12 | H | 61.0° | 65.3° |
| C14 | N2 | C9 | H8 | 67.2° | 173.4° |
| C14 | N2 | C9 | H9 | 173.7° | 66.3° |
| N2 | C14 | H16 | H17 | 119.8° | 120.4° |
| H10 | C10 | C11 | H12 | 55.2° | 178.6° |
| H10 | C10 | C11 | H13 | 64.9° | 61.4° |
| H10 | C10 | C9 | H8 | 52.1° | 54.4° |
| H10 | C10 | C9 | H9 | 67.0° | 174.7° |
| H11 | C10 | C11 | H12 | 174.8° | 61.4° |
| H11 | C10 | C11 | H13 | 54.7° | 58.7° |
| H11 | C10 | C9 | H8 | 171.7° | 65.6° |
| H11 | C10 | C9 | H9 | 52.6° | 54.7° |
| H | C12 | C11 | H12 | 179.8° | 178.6° |
| H | C12 | C11 | H13 | 59.7° | 61.4° |
| H | C12 | C14 | H16 | 178.9° | 174.8° |
| H | C12 | C14 | H17 | 59.1° | 54.6° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.3° | 0.1° |
