A1JBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| C | S | sing | 1.76Å | 1.77Å | |
| C | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.42Å | |
| C4 | N | sing | 1.47Å | 1.45Å | |
| C5 | N | sing | 1.47Å | 1.45Å | |
| C3 | C6 | sing | 1.46Å | 1.41Å | Aromatic |
| C6 | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | O1 | sing | 1.22Å | 1.33Å | Aromatic |
| O1 | N2 | sing | 1.22Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.49Å | 1.43Å | Aromatic |
| C7 | C | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | S | sing | 1.66Å | 1.65Å | |
| N3 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | N4 | sing | 1.47Å | 1.48Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| C10 | S1 | sing | 1.76Å | 1.76Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C12 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| N4 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| S | O6 | doub | 1.42Å | 1.43Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C | 107.1° | 106.4° |
| O | S | N3 | 107.0° | 106.4° |
| O | S | O6 | 119.9° | 123.1° |
| S | C | C1 | 116.9° | 119.9° |
| S | C | C7 | 122.5° | 119.9° |
| C | S | N3 | 107.3° | 107.2° |
| C | S | O6 | 107.7° | 106.4° |
| C | C1 | C2 | 120.4° | 122.7° |
| C1 | C | C7 | 120.6° | 120.1° |
| C | C1 | H | 119.8° | 118.7° |
| C1 | C2 | C3 | 121.4° | 121.7° |
| C2 | C1 | H | 119.8° | 118.6° |
| C1 | C2 | H1 | 119.3° | 119.1° |
| C2 | C3 | N | 120.4° | 120.7° |
| C2 | C3 | C6 | 118.9° | 118.6° |
| C3 | C2 | H1 | 119.3° | 119.2° |
| C3 | N | C4 | 119.9° | 111.0° |
| C3 | N | C5 | 113.3° | 111.0° |
| N | C3 | C6 | 120.2° | 120.7° |
| C4 | N | C5 | 114.3° | 111.0° |
| N | C4 | H4 | 109.5° | 109.5° |
| N | C4 | H2 | 109.4° | 109.5° |
| N | C4 | H3 | 109.5° | 109.5° |
| N | C5 | H6 | 109.5° | 109.5° |
| N | C5 | H7 | 109.5° | 109.5° |
| N | C5 | H5 | 109.5° | 109.5° |
| C3 | C6 | N1 | 135.0° | 138.8° |
| C3 | C6 | C7 | 120.1° | 118.2° |
| C6 | N1 | O1 | 108.7° | 109.1° |
| N1 | C6 | C7 | 104.9° | 102.9° |
| N1 | O1 | N2 | 111.5° | 116.3° |
| O1 | N2 | C7 | 106.8° | 109.1° |
| N2 | C7 | C6 | 108.1° | 102.7° |
| N2 | C7 | C | 133.4° | 138.8° |
| C6 | C7 | C | 118.4° | 118.6° |
| S | N3 | C8 | 114.8° | 120.6° |
| S | N3 | C17 | 117.0° | 120.6° |
| N3 | S | O6 | 107.2° | 106.4° |
| N3 | C8 | C9 | 110.3° | 108.6° |
| C8 | N3 | C17 | 112.1° | 118.8° |
| N3 | C8 | H8 | 109.2° | 109.6° |
| N3 | C8 | H9 | 109.2° | 109.7° |
| C8 | C9 | N4 | 110.0° | 108.6° |
| C9 | C8 | H8 | 109.2° | 109.6° |
| C9 | C8 | H9 | 109.3° | 109.6° |
| C8 | C9 | H10 | 109.4° | 109.6° |
| C8 | C9 | H11 | 109.3° | 109.6° |
| C9 | N4 | S1 | 117.0° | 120.6° |
| C9 | N4 | C16 | 112.2° | 118.8° |
| N4 | C9 | H10 | 109.3° | 109.6° |
| N4 | C9 | H11 | 109.3° | 109.6° |
| N4 | S1 | C10 | 107.1° | 107.2° |
| N4 | S1 | O4 | 106.9° | 106.4° |
| N4 | S1 | O5 | 106.4° | 106.4° |
| S1 | N4 | C16 | 116.4° | 120.6° |
| S1 | C10 | C11 | 119.2° | 119.9° |
| S1 | C10 | C15 | 119.6° | 119.9° |
| C10 | S1 | O4 | 107.9° | 106.4° |
| C10 | S1 | O5 | 108.1° | 106.4° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | C15 | 121.1° | 120.1° |
| C10 | C11 | H12 | 120.2° | 120.0° |
| C11 | C12 | O2 | 119.2° | 120.1° |
| C11 | C12 | C13 | 119.9° | 119.8° |
| C12 | C11 | H12 | 120.3° | 120.0° |
| O2 | C12 | C13 | 120.7° | 120.1° |
| C12 | O2 | H13 | 109.5° | 114.0° |
| C12 | C13 | O3 | 119.8° | 120.0° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| O3 | C13 | C14 | 120.5° | 120.1° |
| C13 | O3 | H14 | 109.5° | 114.0° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C13 | C14 | H15 | 119.7° | 120.0° |
| C14 | C15 | C10 | 119.3° | 120.2° |
| C15 | C14 | H15 | 119.7° | 120.0° |
| C14 | C15 | H16 | 120.3° | 120.0° |
| C10 | C15 | H16 | 120.3° | 119.9° |
| O4 | S1 | O5 | 119.7° | 123.2° |
| N4 | C16 | C17 | 109.0° | 108.6° |
| N4 | C16 | H17 | 109.6° | 109.6° |
| N4 | C16 | H18 | 109.6° | 109.7° |
| C16 | C17 | N3 | 109.1° | 108.6° |
| C17 | C16 | H17 | 109.6° | 109.6° |
| C17 | C16 | H18 | 109.6° | 109.6° |
| C16 | C17 | H19 | 109.6° | 109.6° |
| C16 | C17 | H20 | 109.6° | 109.6° |
| N3 | C17 | H19 | 109.6° | 109.6° |
| N3 | C17 | H20 | 109.6° | 109.6° |
| H4 | C4 | H2 | 109.5° | 109.5° |
| H4 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H5 | 109.4° | 109.5° |
| H7 | C5 | H5 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.6° |
| H10 | C9 | H11 | 109.5° | 109.7° |
| H17 | C16 | H18 | 109.5° | 109.6° |
| H19 | C17 | H20 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C | N3 | 114.6° | 113.5° |
| O | S | C | O6 | 130.2° | 132.9° |
| O | S | C | C1 | 33.2° | 131.9° |
| O | S | C | C7 | 148.9° | 48.5° |
| O | S | N3 | O6 | 129.8° | 132.9° |
| O | S | N3 | C8 | 25.6° | 156.5° |
| O | S | N3 | C17 | 108.9° | 23.6° |
| S | C | C1 | C7 | 178.0° | 179.6° |
| S | C | C1 | C2 | 180.0° | 179.9° |
| S | C | C7 | N2 | 4.6° | 0.3° |
| S | C | C7 | C6 | 180.0° | 179.9° |
| C | S | N3 | O6 | 115.5° | 113.6° |
| C | S | N3 | C8 | 89.1° | 90.0° |
| C | S | N3 | C17 | 136.4° | 90.0° |
| S | C | C1 | H | 0.0° | 0.1° |
| C | C1 | C2 | H | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 1.3° | 0.3° |
| C1 | C | C7 | N2 | 173.2° | 179.9° |
| C1 | C | C7 | C6 | 2.1° | 0.5° |
| C1 | C | S | N3 | 81.4° | 114.6° |
| C1 | C | S | O6 | 163.4° | 1.1° |
| C | C1 | C2 | H1 | 178.7° | 179.8° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 167.3° | 180.0° |
| C1 | C2 | C3 | C6 | 4.5° | 0.1° |
| C2 | C1 | C | C7 | 2.0° | 0.5° |
| C2 | C3 | N | C6 | 171.6° | 179.9° |
| C2 | C3 | N | C4 | 155.0° | 60.0° |
| C2 | C3 | N | C5 | 65.1° | 63.9° |
| C2 | C3 | C6 | N1 | 172.1° | 180.0° |
| C2 | C3 | C6 | C7 | 4.3° | 0.1° |
| C3 | C2 | C1 | H | 178.7° | 179.9° |
| C3 | N | C4 | C5 | 139.5° | 124.0° |
| N | C3 | C6 | N1 | 16.1° | 0.1° |
| N | C3 | C6 | C7 | 167.4° | 180.0° |
| N | C3 | C2 | H1 | 12.7° | 0.1° |
| C3 | N | C4 | H4 | 180.0° | 176.0° |
| C3 | N | C4 | H2 | 60.0° | 56.0° |
| C3 | N | C4 | H3 | 60.0° | 64.0° |
| C3 | N | C5 | H6 | 180.0° | 60.0° |
| C3 | N | C5 | H7 | 60.0° | 60.0° |
| C3 | N | C5 | H5 | 60.0° | 180.0° |
| C4 | N | C3 | C6 | 33.3° | 120.0° |
| N | C4 | H4 | H2 | 120.0° | 120.0° |
| N | C4 | H4 | H3 | 120.0° | 120.0° |
| N | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | N | C5 | H6 | 37.8° | 64.0° |
| C4 | N | C5 | H7 | 157.8° | 176.1° |
| C4 | N | C5 | H5 | 82.2° | 56.0° |
| C5 | N | C3 | C6 | 106.6° | 116.0° |
| C5 | N | C4 | H4 | 40.5° | 60.0° |
| C5 | N | C4 | H2 | 79.5° | 180.0° |
| C5 | N | C4 | H3 | 160.5° | 60.0° |
| N | C5 | H6 | H7 | 120.0° | 120.0° |
| N | C5 | H6 | H5 | 120.0° | 120.0° |
| N | C5 | H7 | H5 | 120.0° | 120.0° |
| C3 | C6 | N1 | C7 | 176.8° | 179.9° |
| C3 | C6 | N1 | O1 | 176.8° | 180.0° |
| C3 | C6 | C7 | N2 | 177.5° | 180.0° |
| C3 | C6 | C7 | C | 1.1° | 0.3° |
| C6 | C3 | C2 | H1 | 175.5° | 180.0° |
| C6 | N1 | O1 | N2 | 0.1° | 0.0° |
| N1 | C6 | C7 | N2 | 0.1° | 0.0° |
| N1 | C6 | C7 | C | 176.3° | 179.8° |
| N1 | O1 | N2 | C7 | 0.2° | 0.0° |
| O1 | N1 | C6 | C7 | 0.0° | 0.0° |
| O1 | N2 | C7 | C6 | 0.2° | 0.0° |
| O1 | N2 | C7 | C | 175.4° | 179.7° |
| N2 | C7 | C6 | C | 176.4° | 179.7° |
| C7 | C | S | N3 | 96.5° | 65.0° |
| C7 | C | S | O6 | 18.7° | 178.5° |
| C7 | C | C1 | H | 177.9° | 179.7° |
| S | N3 | C8 | C17 | 136.7° | 180.0° |
| S | N3 | C8 | C9 | 167.3° | 124.8° |
| S | N3 | C17 | C16 | 164.8° | 124.8° |
| S | N3 | C8 | H8 | 72.6° | 115.4° |
| S | N3 | C8 | H9 | 47.1° | 5.0° |
| S | N3 | C17 | H19 | 75.3° | 5.1° |
| S | N3 | C17 | H20 | 44.8° | 115.5° |
| N3 | C8 | C9 | H8 | 120.1° | 119.7° |
| N3 | C8 | C9 | H9 | 120.1° | 119.9° |
| N3 | C8 | C9 | N4 | 53.0° | 49.4° |
| C8 | N3 | C17 | C16 | 59.6° | 55.2° |
| C8 | N3 | S | O6 | 155.4° | 23.6° |
| N3 | C8 | H8 | H9 | 119.6° | 120.5° |
| N3 | C8 | C9 | H10 | 173.0° | 70.3° |
| N3 | C8 | C9 | H11 | 67.1° | 169.2° |
| C8 | N3 | C17 | H19 | 60.4° | 175.0° |
| C8 | N3 | C17 | H20 | 179.6° | 64.5° |
| C8 | C9 | N4 | H10 | 120.1° | 119.7° |
| C8 | C9 | N4 | H11 | 120.1° | 119.8° |
| C8 | C9 | N4 | S1 | 165.4° | 124.8° |
| C8 | C9 | N4 | C16 | 56.2° | 55.2° |
| C9 | C8 | N3 | C17 | 56.0° | 55.2° |
| C9 | C8 | H8 | H9 | 119.6° | 120.4° |
| C8 | C9 | H10 | H11 | 119.7° | 120.4° |
| C9 | N4 | S1 | C16 | 136.7° | 180.0° |
| C9 | N4 | S1 | C10 | 117.8° | 90.0° |
| C9 | N4 | S1 | O4 | 126.8° | 23.6° |
| C9 | N4 | S1 | O5 | 2.3° | 156.4° |
| C9 | N4 | C16 | C17 | 59.8° | 55.2° |
| N4 | C9 | C8 | H8 | 67.2° | 70.3° |
| N4 | C9 | C8 | H9 | 173.1° | 169.3° |
| N4 | C9 | H10 | H11 | 119.8° | 120.5° |
| C9 | N4 | C16 | H17 | 179.7° | 175.0° |
| C9 | N4 | C16 | H18 | 60.1° | 64.6° |
| N4 | S1 | C10 | O4 | 114.8° | 113.5° |
| N4 | S1 | C10 | O5 | 114.3° | 113.6° |
| N4 | S1 | C10 | C11 | 91.5° | 90.0° |
| N4 | S1 | C10 | C15 | 87.9° | 90.3° |
| N4 | S1 | O4 | O5 | 120.9° | 122.9° |
| S1 | N4 | C16 | C17 | 161.5° | 124.8° |
| S1 | N4 | C9 | H10 | 45.3° | 115.5° |
| S1 | N4 | C9 | H11 | 74.5° | 5.0° |
| S1 | N4 | C16 | H17 | 41.6° | 5.1° |
| S1 | N4 | C16 | H18 | 78.6° | 115.4° |
| S1 | C10 | C11 | C15 | 179.3° | 179.7° |
| S1 | C10 | C11 | C12 | 180.0° | 180.0° |
| S1 | C10 | C15 | C14 | 177.9° | 179.7° |
| C10 | S1 | O4 | O5 | 124.2° | 123.0° |
| C10 | S1 | N4 | C16 | 105.6° | 90.0° |
| S1 | C10 | C11 | H12 | 0.0° | 0.1° |
| S1 | C10 | C15 | H16 | 2.1° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | O2 | 172.9° | 180.0° |
| C10 | C11 | C12 | C13 | 2.5° | 0.0° |
| C11 | C10 | C15 | C14 | 1.4° | 0.5° |
| C11 | C10 | S1 | O4 | 153.7° | 156.5° |
| C11 | C10 | S1 | O5 | 22.9° | 23.5° |
| C11 | C10 | C15 | H16 | 178.6° | 180.0° |
| C11 | C12 | O2 | C13 | 175.4° | 180.0° |
| C11 | C12 | C13 | O3 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 2.3° | 0.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.3° |
| C11 | C12 | O2 | H13 | 180.0° | 90.0° |
| O2 | C12 | C13 | O3 | 3.5° | 0.0° |
| O2 | C12 | C13 | C14 | 173.0° | 180.0° |
| O2 | C12 | C11 | H12 | 7.1° | 0.1° |
| C12 | C13 | O3 | C14 | 176.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C13 | C12 | C11 | H12 | 177.4° | 179.9° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| C13 | C12 | O2 | H13 | 4.6° | 90.0° |
| C12 | C13 | O3 | H14 | 180.0° | 89.9° |
| O3 | C13 | C14 | C15 | 176.8° | 179.7° |
| O3 | C13 | C14 | H15 | 3.2° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 1.6° | 0.5° |
| C13 | C14 | C15 | H16 | 178.4° | 180.0° |
| C14 | C13 | O3 | H14 | 3.5° | 90.0° |
| C14 | C15 | C10 | H16 | 180.0° | 179.5° |
| C15 | C10 | S1 | O4 | 27.0° | 23.3° |
| C15 | C10 | S1 | O5 | 157.8° | 156.2° |
| C15 | C10 | C11 | H12 | 179.3° | 179.8° |
| C10 | C15 | C14 | H15 | 178.4° | 179.7° |
| O4 | S1 | N4 | C16 | 9.9° | 156.4° |
| O5 | S1 | N4 | C16 | 138.9° | 23.6° |
| N4 | C16 | C17 | H17 | 119.9° | 119.7° |
| N4 | C16 | C17 | H18 | 119.9° | 119.9° |
| N4 | C16 | C17 | N3 | 59.9° | 49.4° |
| C16 | N4 | C9 | H10 | 176.3° | 64.5° |
| C16 | N4 | C9 | H11 | 63.9° | 175.0° |
| N4 | C16 | H17 | H18 | 120.3° | 120.5° |
| N4 | C16 | C17 | H19 | 60.1° | 169.1° |
| N4 | C16 | C17 | H20 | 179.8° | 70.3° |
| C16 | C17 | N3 | H19 | 120.0° | 119.8° |
| C16 | C17 | N3 | H20 | 120.0° | 119.7° |
| C17 | C16 | H17 | H18 | 120.2° | 120.4° |
| C16 | C17 | H19 | H20 | 120.2° | 120.4° |
| C17 | N3 | S | O6 | 20.9° | 156.5° |
| C17 | N3 | C8 | H8 | 64.1° | 64.5° |
| C17 | N3 | C8 | H9 | 176.2° | 175.0° |
| N3 | C17 | C16 | H17 | 179.8° | 169.1° |
| N3 | C17 | C16 | H18 | 60.0° | 70.5° |
| N3 | C17 | H19 | H20 | 120.1° | 120.4° |
| H | C1 | C2 | H1 | 1.3° | 0.0° |
| H4 | C4 | H2 | H3 | 120.0° | 120.0° |
| H6 | C5 | H7 | H5 | 119.9° | 120.0° |
| H8 | C8 | C9 | H10 | 52.9° | 169.9° |
| H8 | C8 | C9 | H11 | 172.8° | 49.4° |
| H9 | C8 | C9 | H10 | 66.8° | 49.6° |
| H9 | C8 | C9 | H11 | 53.0° | 70.9° |
| H15 | C14 | C15 | H16 | 1.6° | 0.2° |
| H17 | C16 | C17 | H19 | 59.8° | 71.2° |
| H17 | C16 | C17 | H20 | 60.3° | 49.4° |
| H18 | C16 | C17 | H19 | 180.0° | 49.2° |
| H18 | C16 | C17 | H20 | 59.9° | 169.8° |
