A1H1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | S | sing | 1.66Å | 1.57Å | |
| C | S | sing | 1.76Å | 1.76Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C2 | sing | 1.36Å | 1.36Å | |
| C3 | O | sing | 1.43Å | 1.41Å | |
| C2 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.38Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C8 | N1 | sing | 1.46Å | 1.45Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C10 | C11 | sing | 1.54Å | 1.49Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | N2 | sing | 1.49Å | 1.48Å | |
| N2 | C9 | sing | 1.49Å | 1.48Å | |
| C13 | N2 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.31Å | 1.26Å | |
| O2 | C7 | doub | 1.22Å | 1.23Å | |
| C6 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | S | doub | 1.42Å | 1.46Å | |
| S | O4 | doub | 1.42Å | 1.47Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | S | C | 110.5° | 107.2° |
| N | S | O3 | 107.1° | 106.4° |
| N | S | O4 | 110.4° | 106.4° |
| S | N | H | 109.5° | 120.0° |
| S | N | H1 | 109.4° | 120.0° |
| S | C | C1 | 115.7° | 119.8° |
| S | C | C16 | 123.5° | 119.8° |
| C | S | O3 | 105.6° | 106.4° |
| C | S | O4 | 105.4° | 106.4° |
| C | C1 | C2 | 118.4° | 120.3° |
| C1 | C | C16 | 120.8° | 120.3° |
| C | C1 | H2 | 120.8° | 119.8° |
| C1 | C2 | O | 125.2° | 120.0° |
| C1 | C2 | C4 | 120.9° | 120.0° |
| C2 | C1 | H2 | 120.9° | 119.9° |
| C2 | O | C3 | 116.6° | 117.0° |
| O | C2 | C4 | 113.8° | 120.0° |
| O | C3 | H5 | 109.5° | 109.5° |
| O | C3 | H3 | 109.5° | 109.5° |
| O | C3 | H4 | 109.5° | 109.4° |
| C2 | C4 | O1 | 119.8° | 120.2° |
| C2 | C4 | C6 | 121.1° | 119.6° |
| C4 | O1 | C5 | 117.4° | 117.0° |
| O1 | C4 | C6 | 119.1° | 120.2° |
| O1 | C5 | H7 | 109.5° | 109.4° |
| O1 | C5 | H6 | 109.5° | 109.5° |
| O1 | C5 | H8 | 109.5° | 109.4° |
| C4 | C6 | C7 | 121.3° | 120.2° |
| C4 | C6 | C16 | 118.2° | 119.7° |
| C6 | C7 | N1 | 116.0° | 120.0° |
| C6 | C7 | O2 | 120.9° | 119.9° |
| C7 | C6 | C16 | 120.2° | 120.1° |
| C7 | N1 | C8 | 122.6° | 120.0° |
| N1 | C7 | O2 | 122.6° | 120.0° |
| C7 | N1 | H9 | 118.7° | 119.9° |
| N1 | C8 | C9 | 110.9° | 109.5° |
| C8 | N1 | H9 | 118.7° | 120.1° |
| N1 | C8 | H11 | 109.1° | 109.5° |
| N1 | C8 | H10 | 109.1° | 109.5° |
| C8 | C9 | C10 | 111.0° | 110.4° |
| C8 | C9 | N2 | 110.0° | 110.4° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C9 | C8 | H10 | 109.1° | 109.4° |
| C8 | C9 | H12 | 109.8° | 110.3° |
| C9 | C10 | C11 | 105.5° | 105.1° |
| C10 | C9 | N2 | 106.2° | 104.6° |
| C10 | C9 | H12 | 109.5° | 110.4° |
| C9 | C10 | H14 | 110.5° | 110.4° |
| C9 | C10 | H13 | 110.4° | 110.3° |
| C10 | C11 | C12 | 102.7° | 105.0° |
| C10 | C11 | H16 | 111.2° | 110.3° |
| C10 | C11 | H15 | 111.1° | 110.4° |
| C11 | C10 | H14 | 110.5° | 110.3° |
| C11 | C10 | H13 | 110.5° | 110.3° |
| C11 | C12 | N2 | 104.8° | 104.6° |
| C11 | C12 | H18 | 110.6° | 110.5° |
| C11 | C12 | H17 | 110.6° | 110.5° |
| C12 | C11 | H16 | 111.1° | 110.3° |
| C12 | C11 | H15 | 111.1° | 110.4° |
| C12 | N2 | C9 | 106.2° | 104.2° |
| C12 | N2 | C13 | 110.9° | 111.0° |
| N2 | C12 | H18 | 110.6° | 110.4° |
| N2 | C12 | H17 | 110.6° | 110.4° |
| C9 | N2 | C13 | 113.8° | 111.0° |
| N2 | C9 | H12 | 110.4° | 110.5° |
| N2 | C13 | C14 | 114.2° | 109.5° |
| N2 | C13 | H20 | 108.3° | 109.5° |
| N2 | C13 | H19 | 108.3° | 109.5° |
| C13 | C14 | C15 | 127.7° | 120.0° |
| C14 | C13 | H20 | 108.3° | 109.5° |
| C14 | C13 | H19 | 108.3° | 109.5° |
| C13 | C14 | H21 | 116.1° | 120.0° |
| C15 | C14 | H21 | 116.2° | 120.0° |
| C14 | C15 | H22 | 120.0° | 120.0° |
| C14 | C15 | H23 | 120.0° | 120.0° |
| C6 | C16 | C | 120.5° | 120.0° |
| C6 | C16 | H24 | 119.8° | 120.1° |
| C | C16 | H24 | 119.7° | 119.9° |
| O3 | S | O4 | 117.6° | 123.1° |
| H | N | H1 | 109.5° | 120.0° |
| H7 | C5 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H6 | C5 | H8 | 109.4° | 109.5° |
| H5 | C3 | H3 | 109.4° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.4° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H20 | C13 | H19 | 109.5° | 109.4° |
| H22 | C15 | H23 | 120.0° | 120.0° |
| H18 | C12 | H17 | 109.5° | 110.4° |
| H16 | C11 | H15 | 109.5° | 110.3° |
| H14 | C10 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | S | C | O3 | 115.5° | 113.5° |
| N | S | C | O4 | 119.3° | 113.6° |
| N | S | C | C1 | 159.7° | 90.0° |
| N | S | C | C16 | 18.8° | 90.0° |
| N | S | O3 | O4 | 124.9° | 123.0° |
| S | N | H | H1 | 120.0° | 179.9° |
| S | C | C1 | C16 | 178.6° | 179.9° |
| S | C | C1 | C2 | 179.7° | 180.0° |
| S | C | C16 | C6 | 178.7° | 180.0° |
| C | S | O3 | O4 | 117.3° | 122.9° |
| S | C | C1 | H2 | 0.4° | 0.2° |
| C | S | N | H | 180.0° | 120.0° |
| C | S | N | H1 | 60.0° | 60.0° |
| S | C | C16 | H24 | 1.3° | 0.1° |
| C | C1 | C2 | H2 | 180.0° | 179.8° |
| C | C1 | C2 | O | 176.6° | 179.7° |
| C | C1 | C2 | C4 | 0.6° | 0.1° |
| C1 | C | C16 | C6 | 2.9° | 0.1° |
| C1 | C | S | O3 | 44.2° | 156.5° |
| C1 | C | S | O4 | 81.0° | 23.6° |
| C1 | C | C16 | H24 | 177.1° | 180.0° |
| C1 | C2 | O | C4 | 176.3° | 179.6° |
| C1 | C2 | O | C3 | 4.6° | 0.1° |
| C1 | C2 | C4 | O1 | 178.4° | 180.0° |
| C1 | C2 | C4 | C6 | 2.0° | 0.1° |
| C2 | C1 | C | C16 | 1.8° | 0.1° |
| O | C2 | C4 | O1 | 2.0° | 0.3° |
| O | C2 | C4 | C6 | 178.4° | 179.7° |
| O | C2 | C1 | H2 | 3.4° | 0.1° |
| C2 | O | C3 | H5 | 180.0° | 60.1° |
| C2 | O | C3 | H3 | 60.0° | 60.0° |
| C2 | O | C3 | H4 | 60.0° | 179.9° |
| C3 | O | C2 | C4 | 179.1° | 179.7° |
| O | C3 | H5 | H3 | 120.0° | 120.1° |
| O | C3 | H5 | H4 | 120.0° | 119.9° |
| O | C3 | H3 | H4 | 120.0° | 119.9° |
| C2 | C4 | O1 | C6 | 179.6° | 179.9° |
| C2 | C4 | O1 | C5 | 74.1° | 90.0° |
| C2 | C4 | C6 | C7 | 175.7° | 180.0° |
| C2 | C4 | C6 | C16 | 0.9° | 0.1° |
| C4 | C2 | C1 | H2 | 179.4° | 179.7° |
| O1 | C4 | C6 | C7 | 4.6° | 0.0° |
| O1 | C4 | C6 | C16 | 179.5° | 180.0° |
| C4 | O1 | C5 | H7 | 180.0° | 60.0° |
| C4 | O1 | C5 | H6 | 60.0° | 60.0° |
| C4 | O1 | C5 | H8 | 60.0° | 180.0° |
| C5 | O1 | C4 | C6 | 106.3° | 90.0° |
| O1 | C5 | H7 | H6 | 120.0° | 120.0° |
| O1 | C5 | H7 | H8 | 120.0° | 120.0° |
| O1 | C5 | H6 | H8 | 120.0° | 120.0° |
| C4 | C6 | C7 | C16 | 174.8° | 179.9° |
| C4 | C6 | C7 | N1 | 77.3° | 180.0° |
| C4 | C6 | C7 | O2 | 94.9° | 0.0° |
| C4 | C6 | C16 | C | 1.5° | 0.1° |
| C4 | C6 | C16 | H24 | 178.5° | 180.0° |
| C6 | C7 | N1 | O2 | 172.0° | 180.0° |
| C6 | C7 | N1 | C8 | 159.2° | 180.0° |
| C7 | C6 | C16 | C | 173.4° | 180.0° |
| C7 | C6 | C16 | H24 | 6.6° | 0.1° |
| C6 | C7 | N1 | H9 | 20.8° | 0.0° |
| C7 | N1 | C8 | H9 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 74.7° | 174.9° |
| N1 | C7 | C6 | C16 | 108.0° | 0.0° |
| C7 | N1 | C8 | H11 | 45.5° | 65.1° |
| C7 | N1 | C8 | H10 | 165.1° | 55.0° |
| N1 | C8 | C9 | H11 | 120.2° | 120.0° |
| N1 | C8 | C9 | H10 | 120.2° | 120.0° |
| N1 | C8 | C9 | C10 | 78.9° | 65.1° |
| N1 | C8 | C9 | N2 | 163.9° | 179.7° |
| C8 | N1 | C7 | O2 | 12.8° | 0.0° |
| N1 | C8 | H11 | H10 | 119.4° | 120.1° |
| N1 | C8 | C9 | H12 | 42.2° | 57.2° |
| C8 | C9 | C10 | N2 | 119.5° | 118.8° |
| C8 | C9 | C10 | H12 | 121.3° | 122.3° |
| C8 | C9 | C10 | C11 | 108.1° | 142.6° |
| C8 | C9 | N2 | C12 | 133.0° | 158.3° |
| C8 | C9 | N2 | H12 | 121.3° | 122.4° |
| C8 | C9 | N2 | C13 | 104.7° | 82.2° |
| C9 | C8 | N1 | H9 | 105.3° | 5.1° |
| C9 | C8 | H11 | H10 | 119.3° | 120.0° |
| C8 | C9 | C10 | H14 | 11.3° | 23.8° |
| C8 | C9 | C10 | H13 | 132.5° | 98.5° |
| C9 | C10 | C11 | H14 | 119.4° | 118.9° |
| C9 | C10 | C11 | H13 | 119.4° | 118.9° |
| C9 | C10 | C11 | C12 | 30.4° | 0.0° |
| C10 | C9 | N2 | C12 | 12.9° | 39.5° |
| C10 | C9 | N2 | H12 | 118.5° | 118.8° |
| C10 | C9 | N2 | C13 | 135.2° | 159.1° |
| C10 | C9 | C8 | H11 | 160.9° | 174.9° |
| C10 | C9 | C8 | H10 | 41.3° | 54.9° |
| C9 | C10 | C11 | H16 | 88.5° | 118.9° |
| C9 | C10 | C11 | H15 | 149.3° | 118.9° |
| C9 | C10 | H14 | H13 | 121.8° | 122.2° |
| C10 | C11 | C12 | H16 | 118.9° | 118.8° |
| C10 | C11 | C12 | H15 | 118.9° | 119.0° |
| C10 | C11 | C12 | N2 | 38.9° | 23.9° |
| C11 | C10 | C9 | N2 | 11.5° | 23.8° |
| C11 | C10 | C9 | H12 | 130.6° | 95.1° |
| C10 | C11 | C12 | H18 | 158.1° | 94.8° |
| C10 | C11 | C12 | H17 | 80.3° | 142.7° |
| C10 | C11 | H16 | H15 | 123.2° | 122.3° |
| C11 | C10 | H14 | H13 | 121.9° | 122.2° |
| C11 | C12 | N2 | H18 | 119.2° | 118.8° |
| C11 | C12 | N2 | H17 | 119.3° | 118.9° |
| C11 | C12 | N2 | C9 | 32.2° | 39.5° |
| C11 | C12 | N2 | C13 | 156.4° | 159.1° |
| C11 | C12 | H18 | H17 | 122.2° | 122.5° |
| C12 | C11 | H16 | H15 | 123.2° | 122.2° |
| C12 | C11 | C10 | H14 | 149.8° | 118.9° |
| C12 | C11 | C10 | H13 | 89.0° | 118.9° |
| C12 | N2 | C9 | C13 | 122.3° | 119.6° |
| C12 | N2 | C13 | C14 | 82.0° | 80.0° |
| C12 | N2 | C9 | H12 | 105.7° | 79.4° |
| C12 | N2 | C13 | H20 | 157.3° | 40.0° |
| C12 | N2 | C13 | H19 | 38.7° | 160.0° |
| N2 | C12 | H18 | H17 | 122.2° | 122.3° |
| N2 | C12 | C11 | H16 | 80.0° | 142.7° |
| N2 | C12 | C11 | H15 | 157.8° | 95.1° |
| C9 | N2 | C13 | C14 | 37.7° | 164.6° |
| N2 | C9 | C8 | H11 | 43.7° | 59.7° |
| N2 | C9 | C8 | H10 | 75.9° | 60.3° |
| C9 | N2 | C13 | H20 | 83.0° | 75.4° |
| C9 | N2 | C13 | H19 | 158.4° | 44.6° |
| C9 | N2 | C12 | H18 | 151.5° | 79.3° |
| C9 | N2 | C12 | H17 | 87.0° | 158.4° |
| N2 | C9 | C10 | H14 | 130.8° | 95.0° |
| N2 | C9 | C10 | H13 | 107.9° | 142.7° |
| N2 | C13 | C14 | H20 | 120.7° | 120.0° |
| N2 | C13 | C14 | H19 | 120.7° | 120.1° |
| N2 | C13 | C14 | C15 | 126.8° | 125.0° |
| C13 | N2 | C9 | H12 | 16.6° | 40.2° |
| N2 | C13 | H20 | H19 | 117.8° | 120.0° |
| N2 | C13 | C14 | H21 | 53.2° | 55.0° |
| C13 | N2 | C12 | H18 | 84.4° | 40.2° |
| C13 | N2 | C12 | H17 | 37.1° | 82.0° |
| C13 | C14 | C15 | H21 | 180.0° | 179.9° |
| C14 | C13 | H20 | H19 | 117.8° | 120.0° |
| C13 | C14 | C15 | H22 | 180.0° | 180.0° |
| C13 | C14 | C15 | H23 | 0.0° | 0.1° |
| C15 | C14 | C13 | H20 | 6.1° | 4.9° |
| C15 | C14 | C13 | H19 | 112.5° | 115.0° |
| C14 | C15 | H22 | H23 | 180.0° | 179.9° |
| O2 | C7 | C6 | C16 | 79.9° | 180.0° |
| O2 | C7 | N1 | H9 | 167.2° | 180.0° |
| C6 | C16 | C | H24 | 180.0° | 179.9° |
| C16 | C | S | O3 | 134.3° | 23.6° |
| C16 | C | S | O4 | 100.5° | 156.5° |
| C16 | C | C1 | H2 | 178.2° | 179.7° |
| O3 | S | N | H | 65.4° | 126.5° |
| O3 | S | N | H1 | 54.6° | 53.6° |
| O4 | S | N | H | 63.8° | 6.4° |
| O4 | S | N | H1 | 176.3° | 173.5° |
| H7 | C5 | H6 | H8 | 120.0° | 120.0° |
| H5 | C3 | H3 | H4 | 120.0° | 120.0° |
| H9 | N1 | C8 | H11 | 134.5° | 114.9° |
| H9 | N1 | C8 | H10 | 14.9° | 125.0° |
| H11 | C8 | C9 | H12 | 78.0° | 62.8° |
| H10 | C8 | C9 | H12 | 162.4° | 177.2° |
| H12 | C9 | C10 | H14 | 110.0° | 146.1° |
| H12 | C9 | C10 | H13 | 11.2° | 23.8° |
| H20 | C13 | C14 | H21 | 173.9° | 175.0° |
| H19 | C13 | C14 | H21 | 67.5° | 65.1° |
| H21 | C14 | C15 | H22 | 0.0° | 0.0° |
| H21 | C14 | C15 | H23 | 180.0° | 180.0° |
| H18 | C12 | C11 | H16 | 39.2° | 24.0° |
| H18 | C12 | C11 | H15 | 83.0° | 146.1° |
| H17 | C12 | C11 | H16 | 160.7° | 98.5° |
| H17 | C12 | C11 | H15 | 38.5° | 23.7° |
| H16 | C11 | C10 | H14 | 30.9° | 122.2° |
| H16 | C11 | C10 | H13 | 152.1° | 0.0° |
| H15 | C11 | C10 | H14 | 91.3° | 0.0° |
| H15 | C11 | C10 | H13 | 29.9° | 122.1° |
