A1B25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.75Å | |
| S | C1 | sing | 1.76Å | 1.73Å | |
| C1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | N | sing | 1.41Å | 1.41Å | |
| N | C3 | sing | 1.35Å | 1.37Å | |
| O | C3 | doub | 1.22Å | 1.21Å | |
| C3 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| N2 | C8 | sing | 1.35Å | 1.32Å | |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | C7 | sing | 1.53Å | 1.52Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| C10 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| N3 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | N4 | sing | 1.36Å | 1.35Å | Aromatic |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.3° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H3 | 109.4° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C1 | C2 | 133.4° | 126.3° |
| S | C1 | N4 | 120.3° | 126.3° |
| C1 | C2 | N | 128.2° | 126.1° |
| C1 | C2 | C10 | 105.2° | 107.7° |
| C2 | C1 | N4 | 106.3° | 107.4° |
| C2 | N | C3 | 119.7° | 120.0° |
| N | C2 | C10 | 126.5° | 126.1° |
| C2 | N | H4 | 120.2° | 120.0° |
| N | C3 | O | 122.1° | 120.0° |
| N | C3 | N1 | 115.4° | 120.0° |
| C3 | N | H4 | 120.2° | 120.0° |
| O | C3 | N1 | 122.5° | 120.0° |
| C3 | N1 | C4 | 124.7° | 120.6° |
| C3 | N1 | C9 | 120.6° | 120.6° |
| N1 | C4 | C5 | 111.8° | 108.7° |
| C4 | N1 | C9 | 114.4° | 118.8° |
| N1 | C4 | H5 | 108.9° | 109.6° |
| N1 | C4 | H6 | 108.8° | 109.6° |
| C4 | C5 | C6 | 111.2° | 109.3° |
| C5 | C4 | H5 | 108.9° | 109.6° |
| C5 | C4 | H6 | 108.9° | 109.6° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C5 | C6 | C7 | 110.9° | 109.5° |
| C6 | C5 | H7 | 109.0° | 109.5° |
| C6 | C5 | H8 | 109.1° | 109.5° |
| C5 | C6 | H9 | 109.1° | 109.5° |
| C5 | C6 | H10 | 109.1° | 109.4° |
| C6 | C7 | C8 | 111.6° | 109.5° |
| C6 | C7 | C9 | 107.2° | 109.3° |
| C7 | C6 | H9 | 109.1° | 109.4° |
| C7 | C6 | H10 | 109.1° | 109.4° |
| C6 | C7 | H | 109.3° | 109.5° |
| C7 | C8 | N2 | 115.9° | 120.0° |
| C7 | C8 | O1 | 121.1° | 120.0° |
| C8 | C7 | C9 | 109.8° | 109.5° |
| C8 | C7 | H | 109.5° | 109.5° |
| N2 | C8 | O1 | 123.0° | 120.0° |
| C8 | N2 | H12 | 120.0° | 120.0° |
| C8 | N2 | H11 | 120.0° | 120.0° |
| C7 | C9 | N1 | 109.0° | 108.8° |
| C9 | C7 | H | 109.4° | 109.5° |
| C7 | C9 | H13 | 109.6° | 109.6° |
| C7 | C9 | H14 | 109.6° | 109.6° |
| N1 | C9 | H13 | 109.6° | 109.6° |
| N1 | C9 | H14 | 109.6° | 109.6° |
| C2 | C10 | C11 | 130.1° | 125.7° |
| C2 | C10 | N3 | 110.4° | 108.5° |
| C11 | C10 | N3 | 119.5° | 125.8° |
| C10 | C11 | H16 | 109.5° | 109.4° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.4° | 109.4° |
| C10 | N3 | N4 | 105.5° | 108.5° |
| N3 | N4 | C1 | 112.5° | 107.9° |
| N3 | N4 | C12 | 119.8° | 126.1° |
| C1 | N4 | C12 | 127.6° | 126.1° |
| N4 | C12 | H20 | 109.5° | 109.5° |
| N4 | C12 | H19 | 109.5° | 109.4° |
| N4 | C12 | H18 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.8° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H12 | N2 | H11 | 120.0° | 119.9° |
| H13 | C9 | H14 | 109.5° | 109.7° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H15 | 109.5° | 109.5° |
| H17 | C11 | H15 | 109.5° | 109.5° |
| H20 | C12 | H19 | 109.5° | 109.5° |
| H20 | C12 | H18 | 109.5° | 109.4° |
| H19 | C12 | H18 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 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 | 10.3° | 98.3° |
| C | S | C1 | N4 | 168.5° | 81.7° |
| S | C | H2 | H3 | 120.0° | 119.9° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H3 | H1 | 119.9° | 120.0° |
| S | C1 | C2 | N4 | 178.9° | 180.0° |
| S | C1 | C2 | N | 5.9° | 0.0° |
| S | C1 | C2 | C10 | 177.4° | 180.0° |
| S | C1 | N4 | N3 | 178.0° | 179.9° |
| S | C1 | N4 | C12 | 3.4° | 0.0° |
| C1 | S | C | H2 | 180.0° | 55.0° |
| C1 | S | C | H3 | 60.0° | 65.0° |
| C1 | S | C | H1 | 60.0° | 175.0° |
| C1 | C2 | N | C10 | 176.0° | 180.0° |
| C1 | C2 | N | C3 | 112.3° | 35.6° |
| C1 | C2 | C10 | C11 | 177.3° | 180.0° |
| C1 | C2 | C10 | N3 | 1.6° | 0.0° |
| C2 | C1 | N4 | N3 | 1.1° | 0.0° |
| C2 | C1 | N4 | C12 | 177.5° | 180.0° |
| C1 | C2 | N | H4 | 67.7° | 144.5° |
| C2 | N | C3 | H4 | 180.0° | 180.0° |
| C2 | N | C3 | O | 45.0° | 2.8° |
| C2 | N | C3 | N1 | 134.5° | 177.2° |
| N | C2 | C10 | C11 | 5.9° | 0.0° |
| N | C2 | C10 | N3 | 175.2° | 180.0° |
| N | C2 | C1 | N4 | 175.1° | 180.0° |
| N | C3 | O | N1 | 179.4° | 180.0° |
| N | C3 | N1 | C4 | 9.6° | 5.6° |
| N | C3 | N1 | C9 | 164.4° | 174.2° |
| C3 | N | C2 | C10 | 63.7° | 144.4° |
| O | C3 | N1 | C4 | 169.9° | 174.4° |
| O | C3 | N1 | C9 | 16.1° | 5.8° |
| O | C3 | N | H4 | 135.0° | 177.2° |
| C3 | N1 | C4 | C9 | 174.3° | 179.8° |
| C3 | N1 | C4 | C5 | 121.2° | 126.1° |
| C3 | N1 | C9 | C7 | 114.5° | 126.1° |
| C3 | N1 | C4 | H5 | 118.4° | 114.1° |
| C3 | N1 | C4 | H6 | 0.8° | 6.4° |
| C3 | N1 | C9 | H13 | 125.6° | 6.3° |
| C3 | N1 | C9 | H14 | 5.4° | 114.1° |
| N1 | C3 | N | H4 | 45.5° | 2.8° |
| N1 | C4 | C5 | H5 | 120.3° | 119.8° |
| N1 | C4 | C5 | H6 | 120.3° | 119.8° |
| N1 | C4 | C5 | C6 | 48.7° | 54.7° |
| C4 | N1 | C9 | C7 | 60.1° | 53.6° |
| N1 | C4 | H5 | H6 | 118.9° | 120.4° |
| N1 | C4 | C5 | H7 | 169.0° | 174.6° |
| N1 | C4 | C5 | H8 | 71.6° | 65.3° |
| C4 | N1 | C9 | H13 | 59.8° | 173.5° |
| C4 | N1 | C9 | H14 | 180.0° | 66.1° |
| C4 | C5 | C6 | H7 | 120.3° | 119.9° |
| C4 | C5 | C6 | H8 | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 54.0° | 61.4° |
| C5 | C4 | N1 | C9 | 53.2° | 53.6° |
| C5 | C4 | H5 | H6 | 119.0° | 120.4° |
| C4 | C5 | H7 | H8 | 119.2° | 120.1° |
| C4 | C5 | C6 | H9 | 66.2° | 58.6° |
| C4 | C5 | C6 | H10 | 174.2° | 178.6° |
| C5 | C6 | C7 | H9 | 120.2° | 120.0° |
| C5 | C6 | C7 | H10 | 120.2° | 120.0° |
| C5 | C6 | C7 | C8 | 179.6° | 178.7° |
| C5 | C6 | C7 | C9 | 60.1° | 61.4° |
| C6 | C5 | C4 | H5 | 71.6° | 65.1° |
| C6 | C5 | C4 | H6 | 169.0° | 174.4° |
| C6 | C5 | H7 | H8 | 119.2° | 120.1° |
| C5 | C6 | H9 | H10 | 119.4° | 120.0° |
| C5 | C6 | C7 | H | 58.4° | 58.6° |
| C6 | C7 | C8 | C9 | 118.7° | 119.8° |
| C6 | C7 | C8 | H | 121.1° | 120.1° |
| C6 | C7 | C8 | N2 | 119.7° | 180.0° |
| C6 | C7 | C8 | O1 | 61.6° | 0.0° |
| C6 | C7 | C9 | H | 118.5° | 119.9° |
| C6 | C7 | C9 | N1 | 61.8° | 54.6° |
| C7 | C6 | C5 | H7 | 174.3° | 178.7° |
| C7 | C6 | C5 | H8 | 66.2° | 58.5° |
| C7 | C6 | H9 | H10 | 119.3° | 119.9° |
| C6 | C7 | C9 | H13 | 58.2° | 174.5° |
| C6 | C7 | C9 | H14 | 178.3° | 65.1° |
| C7 | C8 | N2 | O1 | 178.7° | 180.0° |
| C8 | C7 | C9 | H | 120.2° | 120.1° |
| C8 | C7 | C9 | N1 | 176.9° | 174.6° |
| C8 | C7 | C6 | H9 | 60.1° | 61.3° |
| C8 | C7 | C6 | H10 | 59.4° | 58.7° |
| C7 | C8 | N2 | H12 | 178.7° | 0.1° |
| C7 | C8 | N2 | H11 | 1.3° | 180.0° |
| C8 | C7 | C9 | H13 | 63.2° | 65.6° |
| C8 | C7 | C9 | H14 | 56.9° | 54.8° |
| N2 | C8 | C7 | C9 | 121.6° | 60.2° |
| N2 | C8 | C7 | H | 1.4° | 59.9° |
| C8 | N2 | H12 | H11 | 180.0° | 179.9° |
| O1 | C8 | C7 | C9 | 57.2° | 119.8° |
| O1 | C8 | C7 | H | 177.3° | 120.0° |
| O1 | C8 | N2 | H12 | 0.0° | 180.0° |
| O1 | C8 | N2 | H11 | 180.0° | 0.1° |
| C7 | C9 | N1 | H13 | 119.9° | 119.8° |
| C7 | C9 | N1 | H14 | 119.9° | 119.8° |
| C9 | C7 | C6 | H9 | 60.1° | 58.7° |
| C9 | C7 | C6 | H10 | 179.7° | 178.6° |
| C7 | C9 | H13 | H14 | 120.2° | 120.4° |
| C9 | N1 | C4 | H5 | 67.2° | 66.1° |
| C9 | N1 | C4 | H6 | 173.5° | 173.4° |
| N1 | C9 | C7 | H | 56.7° | 65.3° |
| N1 | C9 | H13 | H14 | 120.2° | 120.3° |
| C2 | C10 | C11 | N3 | 178.8° | 180.0° |
| C2 | C10 | N3 | N4 | 0.9° | 0.0° |
| C10 | C2 | C1 | N4 | 1.5° | 0.0° |
| C10 | C2 | N | H4 | 116.3° | 35.5° |
| C2 | C10 | C11 | H16 | 178.8° | 85.0° |
| C2 | C10 | C11 | H17 | 58.7° | 35.1° |
| C2 | C10 | C11 | H15 | 61.3° | 155.1° |
| C11 | C10 | N3 | N4 | 178.1° | 180.0° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C10 | C11 | H16 | H15 | 120.0° | 119.9° |
| C10 | C11 | H17 | H15 | 120.0° | 119.9° |
| C10 | N3 | N4 | C1 | 0.1° | 0.0° |
| C10 | N3 | N4 | C12 | 178.6° | 180.0° |
| N3 | C10 | C11 | H16 | 0.0° | 95.0° |
| N3 | C10 | C11 | H17 | 120.0° | 144.9° |
| N3 | C10 | C11 | H15 | 120.0° | 24.9° |
| N3 | N4 | C1 | C12 | 178.6° | 179.9° |
| N3 | N4 | C12 | H20 | 0.0° | 95.0° |
| N3 | N4 | C12 | H19 | 120.0° | 145.0° |
| N3 | N4 | C12 | H18 | 120.0° | 25.0° |
| C1 | N4 | C12 | H20 | 178.5° | 84.9° |
| C1 | N4 | C12 | H19 | 58.5° | 35.1° |
| C1 | N4 | C12 | H18 | 61.5° | 155.1° |
| N4 | C12 | H20 | H19 | 120.0° | 120.0° |
| N4 | C12 | H20 | H18 | 120.0° | 120.0° |
| N4 | C12 | H19 | H18 | 120.0° | 120.0° |
| H5 | C4 | C5 | H7 | 48.6° | 54.8° |
| H5 | C4 | C5 | H8 | 168.1° | 174.9° |
| H6 | C4 | C5 | H7 | 70.7° | 65.7° |
| H6 | C4 | C5 | H8 | 48.8° | 54.5° |
| H7 | C5 | C6 | H9 | 54.1° | 61.3° |
| H7 | C5 | C6 | H10 | 65.5° | 58.7° |
| H8 | C5 | C6 | H9 | 173.6° | 178.6° |
| H8 | C5 | C6 | H10 | 54.0° | 61.4° |
| H9 | C6 | C7 | H | 178.6° | 178.6° |
| H10 | C6 | C7 | H | 61.8° | 61.4° |
| H | C7 | C9 | H13 | 176.6° | 54.5° |
| H | C7 | C9 | H14 | 63.2° | 174.9° |
| H16 | C11 | H17 | H15 | 120.0° | 120.1° |
| H20 | C12 | H19 | H18 | 120.0° | 120.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
