A1ALS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.45Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C3 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.50Å | 1.52Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C12 | C13 | sing | 1.56Å | 1.35Å | |
| C13 | S | sing | 1.83Å | 1.71Å | |
| S | C10 | doub | 1.56Å | 1.74Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | 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 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| S | H19 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.3° | 109.5° |
| C | C1 | C3 | 110.5° | 109.5° |
| C | C1 | H4 | 108.0° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C2 | C1 | C3 | 112.0° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C2 | C1 | H4 | 108.2° | 109.5° |
| C1 | C3 | N | 111.0° | 109.5° |
| C1 | C3 | C10 | 114.0° | 109.5° |
| C3 | C1 | H4 | 107.8° | 109.5° |
| C1 | C3 | H8 | 107.5° | 109.5° |
| C3 | N | C4 | 125.8° | 120.0° |
| N | C3 | C10 | 107.9° | 109.5° |
| N | C3 | H8 | 108.6° | 109.4° |
| C3 | N | H9 | 105.2° | 119.9° |
| N | C4 | N1 | 118.9° | 120.8° |
| N | C4 | C9 | 121.5° | 120.8° |
| C4 | N | H9 | 105.2° | 120.0° |
| C4 | N1 | C5 | 117.7° | 121.0° |
| N1 | C4 | C9 | 119.6° | 118.4° |
| N1 | C5 | N2 | 128.8° | 122.7° |
| N1 | C5 | H10 | 115.6° | 118.7° |
| C5 | N2 | C6 | 112.4° | 120.7° |
| N2 | C5 | H10 | 115.6° | 118.6° |
| N2 | C6 | N3 | 125.8° | 134.3° |
| N2 | C6 | C9 | 125.7° | 118.6° |
| C6 | N3 | C7 | 108.1° | 110.0° |
| N3 | C6 | C9 | 108.4° | 107.2° |
| C6 | N3 | H | 126.0° | 125.0° |
| N3 | C7 | C8 | 110.3° | 109.8° |
| C7 | N3 | H | 126.0° | 125.0° |
| N3 | C7 | H11 | 124.9° | 125.1° |
| C7 | C8 | C9 | 106.6° | 106.8° |
| C8 | C7 | H11 | 124.9° | 125.1° |
| C7 | C8 | H12 | 126.7° | 126.5° |
| C8 | C9 | C4 | 137.6° | 135.1° |
| C8 | C9 | C6 | 106.7° | 106.2° |
| C9 | C8 | H12 | 126.7° | 126.7° |
| C4 | C9 | C6 | 115.7° | 118.6° |
| C3 | C10 | C11 | 124.5° | 125.0° |
| C3 | C10 | S | 123.7° | 125.0° |
| C10 | C3 | H8 | 107.7° | 109.5° |
| C10 | C11 | C12 | 105.0° | 112.0° |
| C11 | C10 | S | 111.7° | 110.0° |
| C10 | C11 | H18 | 110.6° | 109.0° |
| C10 | C11 | H13 | 110.6° | 109.0° |
| C11 | C12 | C13 | 116.9° | 104.3° |
| C11 | C12 | H17 | 107.6° | 110.5° |
| C11 | C12 | H14 | 107.6° | 110.6° |
| C12 | C11 | H18 | 110.6° | 109.0° |
| C12 | C11 | H13 | 110.6° | 109.0° |
| C12 | C13 | S | 112.9° | 100.6° |
| C12 | C13 | H16 | 108.6° | 111.4° |
| C12 | C13 | H15 | 108.6° | 111.2° |
| C13 | C12 | H17 | 107.6° | 110.4° |
| C13 | C12 | H14 | 107.6° | 110.5° |
| C13 | S | C10 | 93.5° | 98.6° |
| S | C13 | H16 | 108.6° | 111.1° |
| S | C13 | H15 | 108.6° | 111.2° |
| C13 | S | H19 | 113.3° | 103.0° |
| C10 | S | H19 | 113.3° | 103.0° |
| H16 | C13 | H15 | 109.5° | 111.0° |
| H7 | C2 | H5 | 109.5° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.6° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H3 | C | H2 | 109.5° | 109.5° |
| H17 | C12 | H14 | 109.5° | 110.4° |
| H18 | C11 | H13 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 123.5° | 120.0° |
| C | C1 | C2 | H4 | 117.9° | 120.0° |
| C | C1 | C3 | H4 | 117.8° | 120.0° |
| C | C1 | C3 | N | 59.0° | 54.3° |
| C | C1 | C3 | C10 | 179.0° | 65.7° |
| C | C1 | C2 | H7 | 180.0° | 66.5° |
| C | C1 | C2 | H5 | 60.0° | 173.5° |
| C | C1 | C2 | H6 | 60.0° | 53.4° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C | C1 | C3 | H8 | 59.7° | 174.2° |
| C2 | C1 | C3 | H4 | 118.9° | 120.0° |
| C2 | C1 | C3 | N | 177.6° | 65.7° |
| C2 | C1 | C3 | C10 | 55.6° | 174.3° |
| C1 | C2 | H7 | H5 | 120.0° | 120.0° |
| C1 | C2 | H7 | H6 | 120.1° | 119.9° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C3 | H8 | 63.7° | 54.2° |
| C1 | C3 | N | C10 | 125.5° | 120.1° |
| C1 | C3 | N | H8 | 118.0° | 120.0° |
| C1 | C3 | N | C4 | 136.6° | 85.0° |
| C1 | C3 | C10 | H8 | 119.2° | 120.0° |
| C1 | C3 | C10 | C11 | 107.4° | 67.2° |
| C1 | C3 | C10 | S | 74.5° | 113.1° |
| C3 | C1 | C2 | H7 | 56.5° | 173.5° |
| C3 | C1 | C2 | H5 | 63.5° | 53.5° |
| C3 | C1 | C2 | H6 | 176.6° | 66.6° |
| C3 | C1 | C | H1 | 55.7° | 60.0° |
| C3 | C1 | C | H3 | 175.7° | 60.0° |
| C3 | C1 | C | H2 | 64.3° | 180.0° |
| C1 | C3 | N | H9 | 101.1° | 95.0° |
| C3 | N | C4 | H9 | 122.2° | 180.0° |
| C3 | N | C4 | N1 | 10.8° | 0.0° |
| C3 | N | C4 | C9 | 168.0° | 180.0° |
| N | C3 | C10 | H8 | 117.1° | 119.9° |
| N | C3 | C10 | C11 | 128.9° | 172.8° |
| N | C3 | C10 | S | 49.3° | 7.0° |
| N | C3 | C1 | H4 | 58.8° | 174.3° |
| N | C4 | N1 | C9 | 178.8° | 179.9° |
| N | C4 | N1 | C5 | 179.3° | 179.9° |
| N | C4 | C9 | C8 | 2.1° | 0.1° |
| N | C4 | C9 | C6 | 177.5° | 179.9° |
| C4 | N | C3 | C10 | 97.8° | 154.9° |
| C4 | N | C3 | H8 | 18.6° | 34.9° |
| C4 | N1 | C5 | N2 | 1.3° | 0.0° |
| N1 | C4 | C9 | C8 | 176.7° | 180.0° |
| N1 | C4 | C9 | C6 | 3.7° | 0.0° |
| C4 | N1 | C5 | H10 | 178.7° | 180.0° |
| N1 | C4 | N | H9 | 133.0° | 180.0° |
| N1 | C5 | N2 | H10 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 2.1° | 0.0° |
| C5 | N1 | C4 | C9 | 1.9° | 0.0° |
| C5 | N2 | C6 | N3 | 176.8° | 179.9° |
| C5 | N2 | C6 | C9 | 0.3° | 0.0° |
| N2 | C6 | N3 | C9 | 177.0° | 179.9° |
| N2 | C6 | N3 | C7 | 177.7° | 180.0° |
| N2 | C6 | C9 | C8 | 177.3° | 180.0° |
| N2 | C6 | C9 | C4 | 3.0° | 0.0° |
| N2 | C6 | N3 | H | 2.3° | 0.1° |
| C6 | N2 | C5 | H10 | 177.9° | 180.0° |
| C6 | N3 | C7 | H | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 0.9° | 0.1° |
| N3 | C6 | C9 | C8 | 0.3° | 0.0° |
| N3 | C6 | C9 | C4 | 180.0° | 180.0° |
| C6 | N3 | C7 | H11 | 179.1° | 179.9° |
| N3 | C7 | C8 | H11 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | N3 | C6 | C9 | 0.7° | 0.1° |
| N3 | C7 | C8 | H12 | 179.3° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 179.3° | 180.0° |
| C7 | C8 | C9 | C6 | 0.3° | 0.0° |
| C8 | C7 | N3 | H | 179.1° | 179.9° |
| C8 | C9 | C4 | C6 | 179.6° | 180.0° |
| C9 | C8 | C7 | H11 | 179.3° | 180.0° |
| C4 | C9 | C8 | H12 | 0.7° | 0.1° |
| C9 | C4 | N | H9 | 45.8° | 0.1° |
| C9 | C6 | N3 | H | 179.3° | 179.9° |
| C6 | C9 | C8 | H12 | 179.7° | 180.0° |
| C3 | C10 | C11 | S | 178.4° | 179.8° |
| C3 | C10 | C11 | C12 | 179.1° | 176.8° |
| C3 | C10 | S | C13 | 179.0° | 161.4° |
| C10 | C3 | C1 | H4 | 63.3° | 54.3° |
| C3 | C10 | C11 | H18 | 59.9° | 56.2° |
| C3 | C10 | C11 | H13 | 61.6° | 62.5° |
| C10 | C3 | N | H9 | 24.4° | 25.0° |
| C3 | C10 | S | H19 | 61.8° | 93.0° |
| C10 | C11 | C12 | H18 | 119.3° | 120.7° |
| C10 | C11 | C12 | H13 | 119.3° | 120.7° |
| C10 | C11 | C12 | C13 | 0.6° | 27.8° |
| C11 | C10 | S | C13 | 0.7° | 18.8° |
| C11 | C10 | C3 | H8 | 11.8° | 52.9° |
| C10 | C11 | C12 | H17 | 121.7° | 146.5° |
| C10 | C11 | C12 | H14 | 120.5° | 91.0° |
| C10 | C11 | H18 | H13 | 122.1° | 118.7° |
| C11 | C10 | S | H19 | 116.6° | 86.8° |
| C11 | C12 | C13 | H17 | 121.1° | 118.7° |
| C11 | C12 | C13 | H14 | 121.0° | 118.9° |
| C11 | C12 | C13 | S | 0.1° | 36.4° |
| C12 | C11 | C10 | S | 0.8° | 3.0° |
| C11 | C12 | C13 | H16 | 120.4° | 81.4° |
| C11 | C12 | C13 | H15 | 120.6° | 154.2° |
| C11 | C12 | H17 | H14 | 116.6° | 122.6° |
| C12 | C11 | H18 | H13 | 122.1° | 118.8° |
| C12 | C13 | S | H16 | 120.5° | 118.0° |
| C12 | C13 | S | H15 | 120.5° | 117.8° |
| C12 | C13 | S | C10 | 0.3° | 34.0° |
| C12 | C13 | H16 | H15 | 118.4° | 124.4° |
| C13 | C12 | H17 | H14 | 116.6° | 122.4° |
| C13 | C12 | C11 | H18 | 118.7° | 148.5° |
| C13 | C12 | C11 | H13 | 119.9° | 92.9° |
| C12 | C13 | S | H19 | 116.9° | 71.6° |
| C13 | S | C10 | H19 | 117.2° | 105.6° |
| S | C13 | H16 | H15 | 118.4° | 124.3° |
| S | C13 | C12 | H17 | 121.2° | 155.1° |
| S | C13 | C12 | H14 | 120.9° | 82.5° |
| C10 | S | C13 | H16 | 120.8° | 84.0° |
| C10 | S | C13 | H15 | 120.2° | 151.8° |
| S | C10 | C3 | H8 | 166.4° | 126.9° |
| S | C10 | C11 | H18 | 118.5° | 123.6° |
| S | C10 | C11 | H13 | 120.1° | 117.7° |
| H | N3 | C7 | H11 | 0.9° | 0.1° |
| H11 | C7 | C8 | H12 | 0.7° | 0.0° |
| H16 | C13 | C12 | H17 | 0.7° | 37.3° |
| H16 | C13 | C12 | H14 | 118.6° | 159.7° |
| H16 | C13 | S | H19 | 3.6° | 170.4° |
| H15 | C13 | C12 | H17 | 118.3° | 87.1° |
| H15 | C13 | C12 | H14 | 0.4° | 35.3° |
| H15 | C13 | S | H19 | 122.6° | 46.2° |
| H7 | C2 | H5 | H6 | 120.0° | 120.1° |
| H7 | C2 | C1 | H4 | 62.1° | 53.4° |
| H5 | C2 | C1 | H4 | 177.9° | 66.6° |
| H6 | C2 | C1 | H4 | 57.9° | 173.4° |
| H4 | C1 | C | H1 | 62.0° | 179.9° |
| H4 | C1 | C | H3 | 58.0° | 60.0° |
| H4 | C1 | C | H2 | 178.1° | 60.0° |
| H4 | C1 | C3 | H8 | 177.5° | 65.8° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
| H8 | C3 | N | H9 | 140.8° | 145.0° |
| H17 | C12 | C11 | H18 | 2.4° | 92.8° |
| H17 | C12 | C11 | H13 | 119.0° | 25.8° |
| H14 | C12 | C11 | H18 | 120.3° | 29.7° |
| H14 | C12 | C11 | H13 | 1.2° | 148.3° |
