A1AKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.75Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| N | C1 | sing | 1.40Å | 1.43Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| O2 | C8 | doub | 1.21Å | 1.21Å | |
| O3 | C8 | sing | 1.34Å | 1.30Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O4 | doub | 1.22Å | 1.23Å | |
| C10 | C9 | sing | 1.48Å | 1.51Å | |
| C10 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C15 | doub | 1.42Å | 1.41Å | Aromatic |
| C16 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | O | 108.3° | 110.6° |
| C | S | O1 | 107.9° | 110.5° |
| C | S | N | 105.8° | 104.4° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| O | S | O1 | 118.7° | 121.0° |
| O | S | N | 109.9° | 104.3° |
| O1 | S | N | 105.6° | 104.3° |
| S | N | C1 | 130.1° | 120.0° |
| S | N | H5 | 104.1° | 120.0° |
| N | C1 | C2 | 117.2° | 120.1° |
| N | C1 | C16 | 123.2° | 120.0° |
| C1 | N | H5 | 104.1° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | C16 | 119.7° | 119.9° |
| C1 | C2 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H7 | 119.8° | 120.0° |
| C3 | C2 | H6 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | H8 | 119.7° | 119.9° |
| C4 | C3 | H7 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | C16 | 118.8° | 120.1° |
| C5 | C4 | H8 | 119.6° | 119.9° |
| C5 | C6 | C7 | 109.6° | 109.5° |
| C5 | C6 | N1 | 111.9° | 109.5° |
| C6 | C5 | C16 | 121.0° | 119.9° |
| C5 | C6 | H | 109.1° | 109.5° |
| C6 | C7 | C8 | 114.1° | 109.5° |
| C7 | C6 | N1 | 107.4° | 109.5° |
| C7 | C6 | H | 108.9° | 109.5° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| C6 | C7 | H10 | 108.3° | 109.4° |
| C7 | C8 | O2 | 123.0° | 120.0° |
| C7 | C8 | O3 | 114.1° | 120.0° |
| C8 | C7 | H9 | 108.3° | 109.5° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| O2 | C8 | O3 | 122.9° | 120.0° |
| C8 | O3 | H11 | 109.5° | 117.0° |
| C6 | N1 | C9 | 122.4° | 120.0° |
| C6 | N1 | H12 | 118.8° | 120.0° |
| N1 | C6 | H | 109.9° | 109.5° |
| N1 | C9 | O4 | 123.1° | 120.0° |
| N1 | C9 | C10 | 115.5° | 120.0° |
| C9 | N1 | H12 | 118.8° | 120.0° |
| O4 | C9 | C10 | 121.4° | 120.0° |
| C9 | C10 | N2 | 114.8° | 120.9° |
| C9 | C10 | C15 | 124.9° | 120.9° |
| C10 | N2 | C11 | 117.7° | 121.1° |
| N2 | C10 | C15 | 120.3° | 118.2° |
| N2 | C11 | N3 | 128.7° | 122.8° |
| N2 | C11 | H13 | 115.7° | 118.6° |
| C11 | N3 | C12 | 112.3° | 120.8° |
| N3 | C11 | H13 | 115.7° | 118.6° |
| N3 | C12 | N4 | 125.9° | 134.5° |
| N3 | C12 | C15 | 125.8° | 118.5° |
| C12 | N4 | C13 | 108.0° | 110.0° |
| N4 | C12 | C15 | 108.3° | 107.0° |
| C12 | N4 | H1 | 126.0° | 125.0° |
| N4 | C13 | C14 | 110.4° | 109.9° |
| N4 | C13 | H14 | 124.8° | 125.0° |
| C13 | N4 | H1 | 126.0° | 125.0° |
| C13 | C14 | C15 | 106.7° | 106.9° |
| C14 | C13 | H14 | 124.8° | 125.1° |
| C13 | C14 | H15 | 126.7° | 126.5° |
| C14 | C15 | C10 | 138.2° | 135.3° |
| C14 | C15 | C12 | 106.5° | 106.1° |
| C15 | C14 | H15 | 126.6° | 126.6° |
| C10 | C15 | C12 | 115.2° | 118.6° |
| C5 | C16 | C1 | 120.6° | 119.9° |
| C5 | C16 | H16 | 119.7° | 120.1° |
| C1 | C16 | H16 | 119.7° | 120.1° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H4 | C | H3 | 109.5° | 109.5° |
| H4 | C | H2 | 109.4° | 109.4° |
| H3 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | O | O1 | 123.4° | 131.5° |
| C | S | O | N | 115.0° | 111.7° |
| C | S | O1 | N | 112.7° | 111.7° |
| C | S | N | C1 | 93.7° | 65.0° |
| C | S | N | H5 | 29.0° | 115.0° |
| S | C | H4 | H3 | 120.0° | 120.1° |
| S | C | H4 | H2 | 120.0° | 120.1° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| O | S | O1 | N | 123.7° | 116.8° |
| O | S | N | C1 | 22.9° | 178.9° |
| O | S | N | H5 | 145.6° | 1.1° |
| O | S | C | H4 | 180.0° | 51.6° |
| O | S | C | H3 | 60.0° | 68.4° |
| O | S | C | H2 | 60.0° | 171.7° |
| O1 | S | N | C1 | 152.1° | 51.0° |
| O1 | S | N | H5 | 85.3° | 128.9° |
| O1 | S | C | H4 | 50.3° | 171.6° |
| O1 | S | C | H3 | 170.3° | 68.3° |
| O1 | S | C | H2 | 69.7° | 51.6° |
| S | N | C1 | H5 | 122.7° | 179.9° |
| S | N | C1 | C2 | 175.0° | 44.9° |
| S | N | C1 | C16 | 5.0° | 134.8° |
| N | S | C | H4 | 62.3° | 60.0° |
| N | S | C | H3 | 57.7° | 180.0° |
| N | S | C | H2 | 177.7° | 60.0° |
| N | C1 | C2 | C16 | 180.0° | 179.7° |
| N | C1 | C2 | C3 | 178.8° | 180.0° |
| N | C1 | C16 | C5 | 178.6° | 179.8° |
| N | C1 | C2 | H6 | 1.2° | 0.1° |
| N | C1 | C16 | H16 | 1.4° | 0.2° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C16 | C5 | 1.4° | 0.5° |
| C1 | C2 | C3 | H7 | 179.3° | 180.0° |
| C2 | C1 | C16 | H16 | 178.6° | 179.9° |
| C2 | C1 | N | H5 | 52.4° | 135.0° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C16 | 1.3° | 0.3° |
| C2 | C3 | C4 | H8 | 179.6° | 179.8° |
| C3 | C4 | C5 | H8 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 176.1° | 179.7° |
| C3 | C4 | C5 | C16 | 0.5° | 0.2° |
| C4 | C3 | C2 | H6 | 179.3° | 180.0° |
| C4 | C5 | C6 | C16 | 176.6° | 179.9° |
| C4 | C5 | C6 | C7 | 77.9° | 80.0° |
| C4 | C5 | C6 | N1 | 41.1° | 40.0° |
| C4 | C5 | C16 | C1 | 1.0° | 0.5° |
| C4 | C5 | C6 | H | 163.0° | 160.0° |
| C5 | C4 | C3 | H7 | 179.6° | 180.0° |
| C4 | C5 | C16 | H16 | 179.0° | 180.0° |
| C5 | C6 | C7 | N1 | 121.8° | 120.0° |
| C5 | C6 | C7 | H | 119.2° | 120.0° |
| C5 | C6 | C7 | C8 | 173.2° | 174.4° |
| C5 | C6 | N1 | H | 121.4° | 120.0° |
| C5 | C6 | N1 | C9 | 109.8° | 89.0° |
| C6 | C5 | C16 | C1 | 175.6° | 179.4° |
| C5 | C6 | N1 | H12 | 70.2° | 91.2° |
| C6 | C5 | C4 | H8 | 3.9° | 0.1° |
| C5 | C6 | C7 | H9 | 52.5° | 54.4° |
| C5 | C6 | C7 | H10 | 66.2° | 65.6° |
| C6 | C5 | C16 | H16 | 4.4° | 0.1° |
| C6 | C7 | C8 | H9 | 120.7° | 120.0° |
| C6 | C7 | C8 | H10 | 120.7° | 120.0° |
| C6 | C7 | C8 | O2 | 115.4° | 4.9° |
| C6 | C7 | C8 | O3 | 65.4° | 175.1° |
| C7 | C6 | N1 | H | 118.3° | 120.0° |
| C7 | C6 | N1 | C9 | 129.9° | 151.0° |
| C7 | C6 | C5 | C16 | 98.7° | 100.0° |
| C7 | C6 | N1 | H12 | 50.1° | 28.8° |
| C6 | C7 | H9 | H10 | 117.9° | 120.0° |
| C7 | C8 | O2 | O3 | 179.2° | 180.0° |
| C8 | C7 | C6 | N1 | 65.0° | 65.6° |
| C8 | C7 | C6 | H | 53.9° | 54.4° |
| C8 | C7 | H9 | H10 | 117.9° | 120.0° |
| C7 | C8 | O3 | H11 | 179.2° | 179.9° |
| O2 | C8 | C7 | H9 | 5.3° | 124.9° |
| O2 | C8 | C7 | H10 | 124.0° | 115.1° |
| O2 | C8 | O3 | H11 | 0.0° | 0.1° |
| O3 | C8 | C7 | H9 | 174.0° | 55.1° |
| O3 | C8 | C7 | H10 | 55.3° | 64.9° |
| C6 | N1 | C9 | H12 | 180.0° | 179.8° |
| C6 | N1 | C9 | O4 | 6.9° | 5.5° |
| C6 | N1 | C9 | C10 | 173.0° | 174.6° |
| N1 | C6 | C5 | C16 | 142.3° | 139.9° |
| N1 | C6 | C7 | H9 | 174.3° | 174.4° |
| N1 | C6 | C7 | H10 | 55.6° | 54.4° |
| N1 | C9 | O4 | C10 | 179.9° | 180.0° |
| N1 | C9 | C10 | N2 | 146.2° | 0.0° |
| N1 | C9 | C10 | C15 | 34.0° | 180.0° |
| C9 | N1 | C6 | H | 11.6° | 31.0° |
| O4 | C9 | C10 | N2 | 33.7° | 180.0° |
| O4 | C9 | C10 | C15 | 146.1° | 0.0° |
| O4 | C9 | N1 | H12 | 173.1° | 174.7° |
| C9 | C10 | N2 | C15 | 179.8° | 180.0° |
| C9 | C10 | N2 | C11 | 179.7° | 180.0° |
| C9 | C10 | C15 | C14 | 0.4° | 0.1° |
| C9 | C10 | C15 | C12 | 179.8° | 180.0° |
| C10 | C9 | N1 | H12 | 7.0° | 5.3° |
| C10 | N2 | C11 | N3 | 0.0° | 0.1° |
| N2 | C10 | C15 | C14 | 179.4° | 179.9° |
| N2 | C10 | C15 | C12 | 0.4° | 0.0° |
| C10 | N2 | C11 | H13 | 180.0° | 180.0° |
| N2 | C11 | N3 | H13 | 180.0° | 179.9° |
| N2 | C11 | N3 | C12 | 0.6° | 0.0° |
| C11 | N2 | C10 | C15 | 0.5° | 0.0° |
| C11 | N3 | C12 | N4 | 179.3° | 179.9° |
| C11 | N3 | C12 | C15 | 0.7° | 0.0° |
| N3 | C12 | N4 | C15 | 180.0° | 179.9° |
| N3 | C12 | N4 | C13 | 180.0° | 180.0° |
| N3 | C12 | C15 | C14 | 179.9° | 180.0° |
| N3 | C12 | C15 | C10 | 0.2° | 0.0° |
| N3 | C12 | N4 | H1 | 0.1° | 0.1° |
| C12 | N3 | C11 | H13 | 179.4° | 180.0° |
| C12 | N4 | C13 | H1 | 180.0° | 179.9° |
| C12 | N4 | C13 | C14 | 0.1° | 0.0° |
| N4 | C12 | C15 | C14 | 0.1° | 0.1° |
| N4 | C12 | C15 | C10 | 179.7° | 180.0° |
| C12 | N4 | C13 | H14 | 180.0° | 180.0° |
| N4 | C13 | C14 | H14 | 180.0° | 180.0° |
| N4 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | N4 | C12 | C15 | 0.1° | 0.1° |
| N4 | C13 | C14 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 179.7° | 180.0° |
| C13 | C14 | C15 | C12 | 0.1° | 0.0° |
| C14 | C13 | N4 | H1 | 179.9° | 179.9° |
| C14 | C15 | C10 | C12 | 179.7° | 179.9° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C10 | C15 | C14 | H15 | 0.3° | 0.0° |
| C12 | C15 | C14 | H15 | 179.9° | 179.9° |
| C15 | C12 | N4 | H1 | 179.9° | 180.0° |
| C5 | C16 | C1 | H16 | 180.0° | 179.5° |
| C16 | C5 | C4 | H8 | 179.5° | 180.0° |
| C16 | C5 | C6 | H | 20.4° | 19.9° |
| C16 | C1 | C2 | H6 | 178.7° | 179.8° |
| C16 | C1 | N | H5 | 127.6° | 45.3° |
| H12 | N1 | C6 | H | 168.4° | 148.8° |
| H8 | C4 | C3 | H7 | 0.4° | 0.2° |
| H | C6 | C7 | H9 | 66.7° | 65.6° |
| H | C6 | C7 | H10 | 174.6° | 174.4° |
| H14 | C13 | C14 | H15 | 0.0° | 0.1° |
| H14 | C13 | N4 | H1 | 0.1° | 0.1° |
| H7 | C3 | C2 | H6 | 0.7° | 0.0° |
| H4 | C | H3 | H2 | 120.0° | 119.9° |
