A1AXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | doub | 1.71Å | 1.67Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.55Å | 1.55Å | |
| C10 | C11 | sing | 1.56Å | 1.52Å | |
| C11 | C12 | sing | 1.56Å | 1.53Å | |
| C12 | C13 | sing | 1.56Å | 1.54Å | |
| C13 | C14 | sing | 1.56Å | 1.53Å | |
| C14 | C15 | sing | 1.57Å | 1.53Å | |
| C4 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C14 | sing | 1.56Å | 1.55Å | |
| C11 | C15 | sing | 1.57Å | 1.53Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | N1 | 121.8° | 120.0° |
| S1 | C1 | N3 | 121.9° | 120.0° |
| C1 | N1 | C2 | 123.0° | 120.0° |
| N1 | C1 | N3 | 115.5° | 120.0° |
| C1 | N1 | H1 | 118.5° | 120.0° |
| N1 | C2 | C3 | 112.2° | 109.5° |
| N1 | C2 | H2 | 108.8° | 109.5° |
| N1 | C2 | H3 | 108.8° | 109.5° |
| C2 | N1 | H1 | 118.5° | 120.0° |
| C2 | C3 | C4 | 112.4° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.5° |
| C2 | C3 | H5 | 108.7° | 109.4° |
| C3 | C4 | C5 | 120.9° | 119.6° |
| C3 | C4 | N2 | 117.2° | 119.7° |
| C4 | C3 | H4 | 108.7° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.4° |
| C4 | C5 | C6 | 119.2° | 119.2° |
| C5 | C4 | N2 | 121.9° | 120.7° |
| C4 | C5 | H6 | 120.4° | 120.4° |
| C5 | C6 | C7 | 119.2° | 118.4° |
| C5 | C6 | H7 | 120.4° | 120.8° |
| C6 | C5 | H6 | 120.4° | 120.4° |
| C6 | C7 | C8 | 118.4° | 119.2° |
| C6 | C7 | H8 | 120.8° | 120.4° |
| C7 | C6 | H7 | 120.4° | 120.8° |
| C7 | C8 | N2 | 123.6° | 120.8° |
| C8 | C7 | H8 | 120.8° | 120.4° |
| C7 | C8 | H9 | 118.2° | 119.6° |
| C8 | N2 | C4 | 117.6° | 121.7° |
| N2 | C8 | H9 | 118.2° | 119.6° |
| C1 | N3 | C9 | 123.1° | 120.0° |
| C1 | N3 | H10 | 118.5° | 120.0° |
| N3 | C9 | C10 | 112.1° | 110.4° |
| N3 | C9 | C14 | 116.1° | 110.4° |
| N3 | C9 | H11 | 109.4° | 110.4° |
| C9 | N3 | H10 | 118.5° | 120.0° |
| C9 | C10 | C11 | 103.1° | 104.6° |
| C10 | C9 | C14 | 102.5° | 104.7° |
| C9 | C10 | H12 | 111.0° | 110.4° |
| C9 | C10 | H13 | 111.0° | 110.5° |
| C10 | C9 | H11 | 108.2° | 110.4° |
| C10 | C11 | C12 | 108.1° | 104.5° |
| C10 | C11 | C15 | 99.9° | 100.7° |
| C11 | C10 | H12 | 111.0° | 110.4° |
| C11 | C10 | H13 | 111.1° | 110.5° |
| C10 | C11 | H14 | 114.8° | 115.9° |
| C11 | C12 | C13 | 103.5° | 104.8° |
| C12 | C11 | C15 | 103.2° | 100.6° |
| C12 | C11 | H14 | 114.5° | 116.0° |
| C11 | C12 | H15 | 111.0° | 110.4° |
| C11 | C12 | H16 | 111.0° | 110.4° |
| C12 | C13 | C14 | 102.1° | 104.1° |
| C13 | C12 | H15 | 110.9° | 110.9° |
| C13 | C12 | H16 | 111.0° | 109.8° |
| C12 | C13 | H17 | 111.3° | 110.4° |
| C12 | C13 | H18 | 111.3° | 110.4° |
| C13 | C14 | C15 | 99.9° | 100.6° |
| C13 | C14 | C9 | 111.0° | 105.2° |
| C13 | C14 | H19 | 114.4° | 115.9° |
| C14 | C13 | H17 | 111.3° | 111.4° |
| C14 | C13 | H18 | 111.3° | 109.8° |
| C15 | C14 | C9 | 101.4° | 100.6° |
| C14 | C15 | C11 | 94.3° | 96.1° |
| C15 | C14 | H19 | 114.5° | 116.3° |
| C14 | C15 | H20 | 113.1° | 112.0° |
| C14 | C15 | H21 | 113.1° | 112.1° |
| C9 | C14 | H19 | 114.1° | 115.9° |
| C14 | C9 | H11 | 108.1° | 110.4° |
| C11 | C15 | H20 | 113.1° | 112.0° |
| C11 | C15 | H21 | 113.1° | 112.1° |
| C15 | C11 | H14 | 114.7° | 116.9° |
| H20 | C15 | H21 | 109.4° | 111.7° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 110.4° |
| H15 | C12 | H16 | 109.4° | 110.5° |
| H17 | C13 | H18 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | N1 | N3 | 170.1° | 180.0° |
| S1 | C1 | N1 | C2 | 10.6° | 0.0° |
| S1 | C1 | N3 | C9 | 16.8° | 0.0° |
| S1 | C1 | N1 | H1 | 169.4° | 180.0° |
| S1 | C1 | N3 | H10 | 163.2° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 71.3° | 180.0° |
| N1 | C1 | N3 | C9 | 153.3° | 180.0° |
| C1 | N1 | C2 | H2 | 168.3° | 60.0° |
| C1 | N1 | C2 | H3 | 49.1° | 60.0° |
| N1 | C1 | N3 | H10 | 26.7° | 0.0° |
| N1 | C2 | C3 | H2 | 120.4° | 120.0° |
| N1 | C2 | C3 | H3 | 120.4° | 120.0° |
| N1 | C2 | C3 | C4 | 100.9° | 180.0° |
| C2 | N1 | C1 | N3 | 159.5° | 180.0° |
| N1 | C2 | H2 | H3 | 118.7° | 120.0° |
| N1 | C2 | C3 | H4 | 138.6° | 60.0° |
| N1 | C2 | C3 | H5 | 19.5° | 60.1° |
| C2 | C3 | C4 | H4 | 120.5° | 120.1° |
| C2 | C3 | C4 | H5 | 120.4° | 119.9° |
| C2 | C3 | C4 | C5 | 76.2° | 125.0° |
| C2 | C3 | C4 | N2 | 104.0° | 54.9° |
| C3 | C2 | H2 | H3 | 118.8° | 120.1° |
| C2 | C3 | H4 | H5 | 118.7° | 120.0° |
| C3 | C2 | N1 | H1 | 108.7° | 0.0° |
| C3 | C4 | C5 | N2 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | N2 | C8 | 179.9° | 179.9° |
| C4 | C3 | C2 | H2 | 19.4° | 60.1° |
| C4 | C3 | C2 | H3 | 138.6° | 59.9° |
| C3 | C4 | C5 | H6 | 0.2° | 0.1° |
| C4 | C3 | H4 | H5 | 118.7° | 120.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C4 | N2 | C8 | 0.3° | 0.1° |
| C4 | C5 | C6 | H7 | 179.6° | 179.9° |
| C5 | C4 | C3 | H4 | 44.2° | 4.9° |
| C5 | C4 | C3 | H5 | 163.3° | 115.1° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | N2 | 0.4° | 0.1° |
| C5 | C6 | C7 | H8 | 179.8° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.7° |
| C6 | C7 | C8 | N2 | 0.1° | 0.0° |
| C7 | C6 | C5 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | H9 | 179.9° | 179.7° |
| C7 | C8 | N2 | H9 | 180.0° | 179.7° |
| C7 | C8 | N2 | C4 | 0.1° | 0.0° |
| C8 | C7 | C6 | H7 | 179.8° | 180.0° |
| N2 | C8 | C7 | H8 | 179.9° | 179.8° |
| C1 | N3 | C9 | H10 | 180.0° | 180.0° |
| C1 | N3 | C9 | C10 | 130.5° | 156.6° |
| C1 | N3 | C9 | C14 | 112.1° | 88.2° |
| C1 | N3 | C9 | H11 | 10.5° | 34.2° |
| N3 | C1 | N1 | H1 | 20.5° | 0.0° |
| N3 | C9 | C10 | C14 | 125.2° | 118.8° |
| N3 | C9 | C10 | H11 | 120.6° | 122.4° |
| N3 | C9 | C10 | C11 | 119.2° | 118.8° |
| N3 | C9 | C14 | C13 | 48.1° | 48.3° |
| N3 | C9 | C14 | C15 | 153.5° | 152.6° |
| N3 | C9 | C14 | H11 | 123.3° | 122.4° |
| N3 | C9 | C14 | H19 | 82.9° | 81.1° |
| N3 | C9 | C10 | H12 | 0.2° | 122.4° |
| N3 | C9 | C10 | H13 | 121.8° | 0.1° |
| C9 | C10 | C11 | H12 | 119.0° | 118.8° |
| C9 | C10 | C11 | H13 | 119.0° | 118.9° |
| C9 | C10 | C11 | C12 | 66.5° | 70.3° |
| C10 | C9 | C14 | C13 | 74.4° | 70.5° |
| C10 | C9 | C14 | C15 | 30.9° | 33.8° |
| C10 | C9 | C14 | H11 | 114.1° | 118.8° |
| C9 | C10 | C11 | C15 | 41.0° | 33.7° |
| C10 | C9 | C14 | H19 | 154.5° | 160.1° |
| C9 | C10 | H12 | H13 | 123.0° | 122.4° |
| C9 | C10 | C11 | H14 | 164.3° | 160.8° |
| C10 | C9 | N3 | H10 | 49.5° | 23.5° |
| C10 | C11 | C12 | C15 | 105.3° | 104.1° |
| C10 | C11 | C12 | H14 | 129.4° | 128.9° |
| C10 | C11 | C12 | C13 | 79.1° | 71.0° |
| C10 | C11 | C15 | C14 | 59.3° | 53.5° |
| C11 | C10 | C9 | C14 | 6.1° | 0.0° |
| C10 | C11 | C15 | H14 | 123.3° | 126.4° |
| C10 | C11 | C15 | H20 | 58.1° | 63.2° |
| C10 | C11 | C15 | H21 | 176.7° | 170.4° |
| C11 | C10 | H12 | H13 | 123.0° | 122.4° |
| C10 | C11 | C12 | H15 | 39.9° | 48.5° |
| C10 | C11 | C12 | H16 | 161.8° | 170.9° |
| C11 | C10 | C9 | H11 | 120.2° | 118.8° |
| C11 | C12 | C13 | H15 | 119.1° | 119.1° |
| C11 | C12 | C13 | H16 | 119.1° | 118.5° |
| C11 | C12 | C13 | C14 | 10.8° | 1.0° |
| C12 | C11 | C15 | C14 | 52.0° | 53.6° |
| C12 | C11 | C15 | H14 | 125.3° | 126.5° |
| C12 | C11 | C15 | H20 | 169.5° | 170.3° |
| C12 | C11 | C15 | H21 | 65.4° | 63.3° |
| C12 | C11 | C10 | H12 | 52.4° | 170.9° |
| C12 | C11 | C10 | H13 | 174.5° | 48.6° |
| C11 | C12 | H15 | H16 | 122.8° | 122.3° |
| C11 | C12 | C13 | H17 | 129.6° | 118.7° |
| C11 | C12 | C13 | H18 | 108.0° | 118.8° |
| C12 | C13 | C14 | H17 | 118.8° | 119.0° |
| C12 | C13 | C14 | H18 | 118.8° | 118.2° |
| C12 | C13 | C14 | C15 | 43.9° | 34.7° |
| C12 | C13 | C14 | C9 | 62.5° | 69.5° |
| C13 | C12 | C11 | C15 | 26.1° | 33.1° |
| C12 | C13 | C14 | H19 | 166.6° | 161.0° |
| C13 | C12 | C11 | H14 | 151.5° | 160.2° |
| C13 | C12 | H15 | H16 | 122.8° | 122.0° |
| C12 | C13 | H17 | H18 | 123.4° | 122.4° |
| C13 | C14 | C15 | C9 | 114.0° | 107.9° |
| C13 | C14 | C15 | H19 | 122.7° | 126.0° |
| C13 | C14 | C9 | H19 | 131.1° | 129.5° |
| C13 | C14 | C15 | C11 | 58.7° | 54.3° |
| C13 | C14 | C15 | H20 | 176.1° | 171.1° |
| C13 | C14 | C15 | H21 | 58.7° | 62.5° |
| C14 | C13 | C12 | H15 | 108.3° | 118.1° |
| C14 | C13 | C12 | H16 | 129.9° | 119.5° |
| C14 | C13 | H17 | H18 | 123.4° | 122.4° |
| C13 | C14 | C9 | H11 | 171.4° | 170.7° |
| C15 | C14 | C9 | H19 | 123.6° | 126.3° |
| C14 | C15 | C11 | H20 | 117.4° | 116.7° |
| C14 | C15 | C11 | H21 | 117.4° | 116.8° |
| C14 | C15 | H20 | H21 | 127.1° | 126.6° |
| C14 | C15 | C11 | H14 | 177.3° | 180.0° |
| C15 | C14 | C13 | H17 | 162.7° | 84.3° |
| C15 | C14 | C13 | H18 | 74.9° | 152.9° |
| C15 | C14 | C9 | H11 | 83.2° | 85.0° |
| N2 | C4 | C5 | H6 | 179.6° | 180.0° |
| N2 | C4 | C3 | H4 | 135.6° | 175.0° |
| N2 | C4 | C3 | H5 | 16.5° | 65.0° |
| C4 | N2 | C8 | H9 | 179.9° | 179.8° |
| C9 | C14 | C15 | C11 | 55.3° | 53.5° |
| C9 | C14 | C15 | H20 | 62.2° | 63.2° |
| C9 | C14 | C15 | H21 | 172.7° | 170.4° |
| C14 | C9 | C10 | H12 | 125.0° | 118.8° |
| C14 | C9 | C10 | H13 | 112.9° | 118.9° |
| C9 | C14 | C13 | H17 | 56.3° | 171.5° |
| C9 | C14 | C13 | H18 | 178.7° | 48.7° |
| C14 | C9 | N3 | H10 | 67.9° | 91.8° |
| C11 | C15 | C14 | H19 | 178.6° | 179.6° |
| C11 | C15 | H20 | H21 | 127.2° | 126.7° |
| C15 | C11 | C10 | H12 | 160.0° | 85.0° |
| C15 | C11 | C10 | H13 | 78.0° | 152.6° |
| C15 | C11 | C12 | H15 | 145.2° | 152.6° |
| C15 | C11 | C12 | H16 | 92.9° | 85.0° |
| H8 | C7 | C6 | H7 | 0.2° | 0.3° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H19 | C14 | C15 | H20 | 61.2° | 62.9° |
| H19 | C14 | C15 | H21 | 64.0° | 63.5° |
| H19 | C14 | C13 | H17 | 74.6° | 42.0° |
| H19 | C14 | C13 | H18 | 47.8° | 80.8° |
| H19 | C14 | C9 | H11 | 40.4° | 41.3° |
| H20 | C15 | C11 | H14 | 65.3° | 63.2° |
| H21 | C15 | C11 | H14 | 59.9° | 63.2° |
| H2 | C2 | C3 | H4 | 101.0° | 60.0° |
| H2 | C2 | C3 | H5 | 139.9° | 180.0° |
| H2 | C2 | N1 | H1 | 11.7° | 120.0° |
| H3 | C2 | C3 | H4 | 18.2° | 180.0° |
| H3 | C2 | C3 | H5 | 100.9° | 60.0° |
| H3 | C2 | N1 | H1 | 130.9° | 120.0° |
| H7 | C6 | C5 | H6 | 0.4° | 0.0° |
| H12 | C10 | C11 | H14 | 76.8° | 42.1° |
| H12 | C10 | C9 | H11 | 120.8° | 0.0° |
| H13 | C10 | C11 | H14 | 45.3° | 80.3° |
| H13 | C10 | C9 | H11 | 1.2° | 122.3° |
| H14 | C11 | C12 | H15 | 89.4° | 80.3° |
| H14 | C11 | C12 | H16 | 32.5° | 42.0° |
| H15 | C12 | C13 | H17 | 10.6° | 122.2° |
| H15 | C12 | C13 | H18 | 132.9° | 0.3° |
| H16 | C12 | C13 | H17 | 111.3° | 0.2° |
| H16 | C12 | C13 | H18 | 11.0° | 122.7° |
| H11 | C9 | N3 | H10 | 169.5° | 145.8° |
