A1JB3
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 | 1.76Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| N | S | sing | 1.66Å | 1.64Å | |
| N | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| S1 | N1 | sing | 1.66Å | 1.64Å | |
| C8 | S1 | sing | 1.76Å | 1.78Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.39Å | 1.37Å | |
| C11 | C12 | sing | 1.46Å | 1.41Å | Aromatic |
| C12 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | O3 | sing | 1.22Å | 1.33Å | Aromatic |
| O3 | N4 | sing | 1.21Å | 1.36Å | Aromatic |
| N4 | C13 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.49Å | 1.43Å | Aromatic |
| C13 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| N1 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N | sing | 1.47Å | 1.48Å | |
| S | O6 | doub | 1.42Å | 1.43Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C | 107.8° | 106.3° |
| O | S | N | 106.5° | 106.4° |
| O | S | O6 | 119.7° | 123.2° |
| S | C | C1 | 119.5° | 119.9° |
| S | C | C5 | 119.2° | 119.9° |
| C | S | N | 107.3° | 107.2° |
| C | S | O6 | 108.2° | 106.4° |
| C | C1 | C2 | 119.4° | 120.1° |
| C1 | C | C5 | 121.2° | 120.2° |
| C | C1 | H | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | H | 120.3° | 119.9° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C2 | C3 | O1 | 119.1° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| O1 | C3 | C4 | 121.3° | 120.1° |
| C3 | O1 | H2 | 109.5° | 114.0° |
| C3 | C4 | O2 | 121.4° | 120.1° |
| C3 | C4 | C5 | 120.1° | 119.8° |
| O2 | C4 | C5 | 118.4° | 120.0° |
| C4 | O2 | H3 | 109.5° | 113.9° |
| C4 | C5 | C | 119.3° | 120.0° |
| C4 | C5 | H4 | 120.4° | 120.0° |
| C | C5 | H4 | 120.4° | 120.0° |
| S | N | C6 | 117.1° | 120.6° |
| S | N | C15 | 120.2° | 120.6° |
| N | S | O6 | 106.7° | 106.4° |
| N | C6 | C7 | 110.4° | 108.6° |
| C6 | N | C15 | 114.6° | 118.8° |
| N | C6 | H6 | 109.2° | 109.6° |
| N | C6 | H5 | 109.2° | 109.7° |
| C6 | C7 | N1 | 110.1° | 108.7° |
| C7 | C6 | H6 | 109.2° | 109.6° |
| C7 | C6 | H5 | 109.2° | 109.6° |
| C6 | C7 | H8 | 109.3° | 109.6° |
| C6 | C7 | H7 | 109.3° | 109.6° |
| C7 | N1 | S1 | 116.8° | 120.6° |
| C7 | N1 | C14 | 114.8° | 118.8° |
| N1 | C7 | H8 | 109.3° | 109.6° |
| N1 | C7 | H7 | 109.3° | 109.6° |
| N1 | S1 | C8 | 106.6° | 107.2° |
| N1 | S1 | O4 | 107.1° | 106.4° |
| N1 | S1 | O5 | 106.9° | 106.4° |
| S1 | N1 | C14 | 118.1° | 120.6° |
| S1 | C8 | C9 | 117.0° | 120.0° |
| S1 | C8 | C13 | 122.3° | 120.0° |
| C8 | S1 | O4 | 108.7° | 106.4° |
| C8 | S1 | O5 | 107.0° | 106.4° |
| C8 | C9 | C10 | 120.2° | 122.7° |
| C9 | C8 | C13 | 120.7° | 120.1° |
| C8 | C9 | H9 | 119.9° | 118.6° |
| C9 | C10 | C11 | 121.9° | 121.8° |
| C10 | C9 | H9 | 119.9° | 118.7° |
| C9 | C10 | H10 | 119.1° | 119.1° |
| C10 | C11 | N2 | 120.8° | 120.7° |
| C10 | C11 | C12 | 117.7° | 118.6° |
| C11 | C10 | H10 | 119.1° | 119.1° |
| N2 | C11 | C12 | 121.5° | 120.7° |
| C11 | N2 | H11 | 109.5° | 120.0° |
| C11 | N2 | H12 | 109.5° | 120.0° |
| C11 | C12 | N3 | 131.0° | 138.9° |
| C11 | C12 | C13 | 121.3° | 118.2° |
| C12 | N3 | O3 | 107.2° | 109.1° |
| N3 | C12 | C13 | 107.7° | 102.9° |
| N3 | O3 | N4 | 111.5° | 116.3° |
| O3 | N4 | C13 | 106.9° | 109.1° |
| N4 | C13 | C12 | 106.6° | 102.6° |
| N4 | C13 | C8 | 135.2° | 138.7° |
| C12 | C13 | C8 | 118.2° | 118.6° |
| O4 | S1 | O5 | 119.9° | 123.2° |
| N1 | C14 | C15 | 110.2° | 108.7° |
| N1 | C14 | H13 | 109.3° | 109.6° |
| N1 | C14 | H14 | 109.3° | 109.7° |
| C14 | C15 | N | 109.1° | 108.6° |
| C15 | C14 | H13 | 109.3° | 109.6° |
| C15 | C14 | H14 | 109.3° | 109.6° |
| C14 | C15 | H16 | 109.5° | 109.6° |
| C14 | C15 | H15 | 109.6° | 109.6° |
| N | C15 | H16 | 109.6° | 109.6° |
| N | C15 | H15 | 109.6° | 109.6° |
| H11 | N2 | H12 | 109.5° | 120.0° |
| H6 | C6 | H5 | 109.4° | 109.6° |
| H8 | C7 | H7 | 109.5° | 109.7° |
| H13 | C14 | H14 | 109.5° | 109.7° |
| H16 | C15 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C | N | 114.4° | 113.5° |
| O | S | C | O6 | 130.8° | 132.9° |
| O | S | C | C1 | 24.4° | 156.0° |
| O | S | C | C5 | 153.2° | 23.5° |
| O | S | N | O6 | 128.9° | 132.9° |
| O | S | N | C6 | 30.5° | 23.5° |
| O | S | N | C15 | 177.7° | 156.5° |
| S | C | C1 | C5 | 177.5° | 179.5° |
| S | C | C1 | C2 | 176.7° | 179.9° |
| S | C | C5 | C4 | 176.9° | 180.0° |
| C | S | N | O6 | 115.9° | 113.6° |
| C | S | N | C6 | 84.7° | 89.9° |
| C | S | N | C15 | 62.4° | 90.0° |
| S | C | C1 | H | 3.3° | 0.3° |
| S | C | C5 | H4 | 3.1° | 0.2° |
| C | C1 | C2 | H | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C | C5 | C4 | 0.5° | 0.5° |
| C1 | C | S | N | 90.0° | 90.5° |
| C1 | C | S | O6 | 155.1° | 23.1° |
| C | C1 | C2 | H1 | 179.1° | 179.8° |
| C1 | C | C5 | H4 | 179.5° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 178.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C | C5 | 0.8° | 0.5° |
| C2 | C3 | O1 | C4 | 179.3° | 180.0° |
| C2 | C3 | C4 | O2 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | H | 179.1° | 180.0° |
| C2 | C3 | O1 | H2 | 180.0° | 90.0° |
| O1 | C3 | C4 | O2 | 2.2° | 0.0° |
| O1 | C3 | C4 | C5 | 178.8° | 180.0° |
| O1 | C3 | C2 | H1 | 1.4° | 0.0° |
| C3 | C4 | O2 | C5 | 179.0° | 180.0° |
| C3 | C4 | C5 | C | 0.4° | 0.2° |
| C4 | C3 | C2 | H1 | 179.3° | 180.0° |
| C4 | C3 | O1 | H2 | 0.7° | 90.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C3 | C4 | O2 | H3 | 180.0° | 90.0° |
| O2 | C4 | C5 | C | 178.6° | 179.8° |
| O2 | C4 | C5 | H4 | 1.4° | 0.0° |
| C4 | C5 | C | H4 | 180.0° | 179.8° |
| C5 | C4 | O2 | H3 | 1.0° | 90.0° |
| C5 | C | S | N | 92.5° | 90.0° |
| C5 | C | S | O6 | 22.4° | 156.4° |
| C5 | C | C1 | H | 179.2° | 179.8° |
| S | N | C6 | C15 | 149.0° | 180.0° |
| S | N | C6 | C7 | 151.2° | 124.8° |
| S | N | C15 | C14 | 156.0° | 124.8° |
| S | N | C6 | H6 | 88.6° | 115.5° |
| S | N | C6 | H5 | 31.1° | 5.0° |
| S | N | C15 | H16 | 36.1° | 5.0° |
| S | N | C15 | H15 | 84.0° | 115.4° |
| N | C6 | C7 | H6 | 120.2° | 119.7° |
| N | C6 | C7 | H5 | 120.2° | 119.9° |
| N | C6 | C7 | N1 | 52.1° | 49.4° |
| C6 | N | C15 | C14 | 56.0° | 55.2° |
| C6 | N | S | O6 | 159.4° | 156.5° |
| N | C6 | H6 | H5 | 119.6° | 120.5° |
| N | C6 | C7 | H8 | 172.2° | 169.2° |
| N | C6 | C7 | H7 | 68.0° | 70.3° |
| C6 | N | C15 | H16 | 175.9° | 175.0° |
| C6 | N | C15 | H15 | 63.9° | 64.5° |
| C6 | C7 | N1 | H8 | 120.1° | 119.8° |
| C6 | C7 | N1 | H7 | 120.1° | 119.7° |
| C6 | C7 | N1 | S1 | 162.2° | 125.0° |
| C6 | C7 | N1 | C14 | 53.3° | 55.2° |
| C7 | C6 | N | C15 | 2.2° | 55.2° |
| C7 | C6 | H6 | H5 | 119.5° | 120.4° |
| C6 | C7 | H8 | H7 | 119.7° | 120.4° |
| C7 | N1 | S1 | C14 | 143.3° | 179.7° |
| C7 | N1 | S1 | C8 | 136.0° | 89.7° |
| C7 | N1 | S1 | O4 | 107.8° | 23.8° |
| C7 | N1 | S1 | O5 | 21.9° | 156.8° |
| C7 | N1 | C14 | C15 | 0.5° | 55.2° |
| N1 | C7 | C6 | H6 | 68.0° | 70.3° |
| N1 | C7 | C6 | H5 | 172.3° | 169.3° |
| N1 | C7 | H8 | H7 | 119.7° | 120.5° |
| C7 | N1 | C14 | H13 | 119.6° | 64.5° |
| C7 | N1 | C14 | H14 | 120.6° | 175.0° |
| N1 | S1 | C8 | O4 | 115.1° | 113.5° |
| N1 | S1 | C8 | O5 | 114.0° | 113.6° |
| N1 | S1 | C8 | C9 | 91.7° | 115.0° |
| N1 | S1 | C8 | C13 | 85.9° | 65.1° |
| N1 | S1 | O4 | O5 | 121.8° | 123.0° |
| S1 | N1 | C14 | C15 | 143.5° | 125.0° |
| S1 | N1 | C7 | H8 | 42.1° | 5.3° |
| S1 | N1 | C7 | H7 | 77.7° | 115.3° |
| S1 | N1 | C14 | H13 | 96.4° | 115.2° |
| S1 | N1 | C14 | H14 | 23.4° | 5.3° |
| S1 | C8 | C9 | C13 | 177.6° | 180.0° |
| S1 | C8 | C9 | C10 | 176.2° | 180.0° |
| S1 | C8 | C13 | N4 | 4.1° | 0.1° |
| S1 | C8 | C13 | C12 | 176.2° | 180.0° |
| C8 | S1 | O4 | O5 | 123.4° | 122.9° |
| C8 | S1 | N1 | C14 | 80.7° | 90.0° |
| S1 | C8 | C9 | H9 | 3.8° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C13 | N4 | 178.4° | 179.9° |
| C9 | C8 | C13 | C12 | 1.4° | 0.0° |
| C9 | C8 | S1 | O4 | 23.4° | 1.5° |
| C9 | C8 | S1 | O5 | 154.3° | 131.4° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 177.8° | 180.0° |
| C9 | C10 | C11 | C12 | 1.8° | 0.1° |
| C10 | C9 | C8 | C13 | 1.4° | 0.0° |
| C10 | C11 | N2 | C12 | 179.5° | 179.9° |
| C10 | C11 | C12 | N3 | 177.8° | 179.9° |
| C10 | C11 | C12 | C13 | 1.8° | 0.1° |
| C10 | C11 | N2 | H11 | 180.0° | 0.0° |
| C10 | C11 | N2 | H12 | 60.0° | 179.9° |
| C11 | C10 | C9 | H9 | 179.8° | 179.9° |
| N2 | C11 | C12 | N3 | 2.6° | 0.0° |
| N2 | C11 | C12 | C13 | 177.8° | 180.0° |
| C11 | N2 | H11 | H12 | 120.0° | 179.9° |
| N2 | C11 | C10 | H10 | 2.2° | 0.0° |
| C11 | C12 | N3 | C13 | 179.7° | 180.0° |
| C11 | C12 | N3 | O3 | 180.0° | 179.9° |
| C11 | C12 | C13 | N4 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C12 | C11 | N2 | H11 | 0.5° | 179.9° |
| C12 | C11 | N2 | H12 | 120.5° | 0.0° |
| C12 | C11 | C10 | H10 | 178.2° | 179.9° |
| C12 | N3 | O3 | N4 | 0.2° | 0.1° |
| N3 | C12 | C13 | N4 | 0.4° | 0.0° |
| N3 | C12 | C13 | C8 | 179.4° | 179.9° |
| N3 | O3 | N4 | C13 | 0.1° | 0.1° |
| O3 | N3 | C12 | C13 | 0.3° | 0.0° |
| O3 | N4 | C13 | C12 | 0.3° | 0.1° |
| O3 | N4 | C13 | C8 | 179.5° | 180.0° |
| N4 | C13 | C12 | C8 | 179.8° | 179.9° |
| C13 | C8 | S1 | O4 | 159.0° | 178.6° |
| C13 | C8 | S1 | O5 | 28.1° | 48.5° |
| C13 | C8 | C9 | H9 | 178.6° | 180.0° |
| O4 | S1 | N1 | C14 | 35.5° | 156.4° |
| O5 | S1 | N1 | C14 | 165.2° | 23.5° |
| N1 | C14 | C15 | H13 | 120.1° | 119.7° |
| N1 | C14 | C15 | H14 | 120.1° | 119.8° |
| N1 | C14 | C15 | N | 54.6° | 49.4° |
| C14 | N1 | C7 | H8 | 173.4° | 175.0° |
| C14 | N1 | C7 | H7 | 66.8° | 64.5° |
| N1 | C14 | H13 | H14 | 119.7° | 120.5° |
| N1 | C14 | C15 | H16 | 174.6° | 169.2° |
| N1 | C14 | C15 | H15 | 65.3° | 70.3° |
| C14 | C15 | N | H16 | 119.9° | 119.8° |
| C14 | C15 | N | H15 | 119.9° | 119.7° |
| C15 | C14 | H13 | H14 | 119.7° | 120.4° |
| C14 | C15 | H16 | H15 | 120.2° | 120.5° |
| C15 | N | S | O6 | 53.4° | 23.6° |
| C15 | N | C6 | H6 | 122.4° | 64.5° |
| C15 | N | C6 | H5 | 117.9° | 175.0° |
| N | C15 | C14 | H13 | 65.5° | 70.3° |
| N | C15 | C14 | H14 | 174.7° | 169.2° |
| N | C15 | H16 | H15 | 120.2° | 120.4° |
| H | C1 | C2 | H1 | 0.9° | 0.1° |
| H6 | C6 | C7 | H8 | 52.0° | 49.5° |
| H6 | C6 | C7 | H7 | 171.8° | 169.9° |
| H5 | C6 | C7 | H8 | 67.7° | 70.9° |
| H5 | C6 | C7 | H7 | 52.1° | 49.6° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H13 | C14 | C15 | H16 | 54.5° | 49.4° |
| H13 | C14 | C15 | H15 | 174.6° | 169.9° |
| H14 | C14 | C15 | H16 | 65.3° | 71.0° |
| H14 | C14 | C15 | H15 | 54.8° | 49.5° |
