1QL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | S1 | sing | 1.82Å | 1.78Å | |
| C9 | C10 | sing | 1.50Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.36Å | |
| S1 | C8 | sing | 1.82Å | 1.76Å | |
| C10 | C13 | doub | 1.31Å | 1.44Å | |
| O4 | C14 | doub | 1.21Å | 1.20Å | |
| C8 | N2 | sing | 1.47Å | 1.43Å | |
| C8 | C1 | sing | 1.53Å | 1.51Å | |
| C14 | C1 | sing | 1.51Å | 1.49Å | |
| C13 | N2 | sing | 1.39Å | 1.29Å | |
| C13 | C15 | sing | 1.47Å | 1.48Å | |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| O | C | sing | 1.43Å | 1.45Å | |
| C15 | O5 | doub | 1.21Å | 1.22Å | |
| C15 | O6 | sing | 1.35Å | 1.27Å | |
| N | C2 | sing | 1.35Å | 1.32Å | |
| O1 | C2 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C7 | doub | 1.33Å | 1.40Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| O6 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | O2 | sing | 1.45Å | 31.56Å | |
| O2 | C16 | sing | 1.35Å | 0.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | O3 | doub | 1.21Å | 0.00Å | |
| C16 | N1 | sing | 1.35Å | 0.00Å | |
| N1 | H24 | sing | 0.97Å | 0.00Å | |
| N1 | H25 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C9 | C10 | 113.0° | 109.4° |
| C9 | S1 | C8 | 95.8° | 101.3° |
| S1 | C9 | H7 | 108.6° | 109.5° |
| S1 | C9 | H8 | 108.6° | 109.5° |
| C9 | C10 | C11 | 118.7° | 117.2° |
| C9 | C10 | C13 | 119.3° | 125.6° |
| C10 | C9 | H7 | 108.6° | 109.3° |
| C10 | C9 | H8 | 108.6° | 109.7° |
| C11 | C10 | C13 | 121.7° | 117.2° |
| C10 | C11 | H5 | 123.0° | 109.4° |
| C10 | C11 | H6 | 123.0° | 109.5° |
| C10 | C11 | O2 | 38.7° | 109.5° |
| S1 | C8 | N2 | 108.4° | 107.2° |
| S1 | C8 | C1 | 111.9° | 109.9° |
| S1 | C8 | H4 | 106.9° | 110.0° |
| C10 | C13 | N2 | 122.9° | 127.3° |
| C10 | C13 | C15 | 122.0° | 116.4° |
| O4 | C14 | C1 | 121.7° | 120.0° |
| O4 | C14 | H9 | 119.2° | 120.0° |
| N2 | C8 | C1 | 108.8° | 109.9° |
| C8 | N2 | C13 | 125.6° | 120.9° |
| N2 | C8 | H4 | 111.0° | 109.9° |
| C8 | N2 | H17 | 105.3° | 119.5° |
| C8 | C1 | C14 | 105.5° | 109.4° |
| C8 | C1 | O | 114.3° | 109.5° |
| C8 | C1 | N | 102.4° | 109.5° |
| C1 | C8 | H4 | 109.8° | 109.9° |
| C14 | C1 | O | 111.8° | 109.4° |
| C14 | C1 | N | 107.4° | 109.5° |
| C1 | C14 | H9 | 119.2° | 120.0° |
| N2 | C13 | C15 | 115.0° | 116.4° |
| C13 | N2 | H17 | 105.3° | 119.6° |
| C13 | C15 | O5 | 117.6° | 120.0° |
| C13 | C15 | O6 | 122.1° | 120.0° |
| O | C1 | N | 114.6° | 109.5° |
| C1 | O | C | 113.0° | 114.0° |
| C1 | N | C2 | 124.0° | 120.0° |
| C1 | N | H13 | 118.0° | 120.1° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.4° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O5 | C15 | O6 | 120.3° | 120.0° |
| C15 | O6 | H2 | 109.5° | 117.0° |
| N | C2 | O1 | 124.5° | 120.0° |
| N | C2 | C3 | 121.0° | 120.0° |
| C2 | N | H13 | 118.0° | 119.9° |
| O1 | C2 | C3 | 114.3° | 120.0° |
| C2 | C3 | C4 | 114.3° | 109.5° |
| C2 | C3 | H14 | 108.2° | 109.4° |
| C2 | C3 | H15 | 108.2° | 109.4° |
| C4 | C5 | C6 | 109.9° | 114.9° |
| C5 | C4 | C3 | 137.2° | 125.3° |
| C5 | C4 | S | 114.9° | 109.6° |
| C4 | C5 | H3 | 125.0° | 122.5° |
| C5 | C6 | C7 | 114.6° | 115.0° |
| C5 | C6 | H1 | 122.7° | 122.5° |
| C6 | C5 | H3 | 125.0° | 122.6° |
| C3 | C4 | S | 107.7° | 125.2° |
| C4 | C3 | H14 | 108.2° | 109.5° |
| C4 | C3 | H15 | 108.2° | 109.5° |
| C4 | S | C7 | 89.7° | 91.0° |
| C6 | C7 | S | 110.7° | 109.6° |
| C7 | C6 | H1 | 122.7° | 122.5° |
| C6 | C7 | H16 | 124.7° | 125.2° |
| S | C7 | H16 | 124.7° | 125.2° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | O2 | 123.0° | 109.5° |
| H6 | C11 | O2 | 123.0° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| C11 | O2 | C16 | 90.0° | 117.0° |
| O2 | C16 | O3 | 90.0° | 120.0° |
| O2 | C16 | N1 | 90.0° | 120.0° |
| O3 | C16 | N1 | 90.0° | 120.0° |
| C16 | N1 | H24 | 90.0° | 120.0° |
| C16 | N1 | H25 | 90.0° | 120.0° |
| H24 | N1 | H25 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C9 | C10 | H7 | 120.6° | 119.8° |
| S1 | C9 | C10 | H8 | 120.5° | 120.1° |
| S1 | C9 | C10 | C11 | 152.7° | 158.5° |
| S1 | C9 | C10 | C13 | 22.0° | 21.5° |
| C9 | S1 | C8 | N2 | 61.7° | 56.2° |
| C9 | S1 | C8 | C1 | 178.3° | 175.7° |
| C9 | S1 | C8 | H4 | 58.0° | 63.2° |
| S1 | C9 | H7 | H8 | 118.4° | 120.1° |
| C9 | C10 | C11 | C13 | 174.6° | 179.9° |
| C10 | C9 | S1 | C8 | 50.6° | 45.4° |
| C9 | C10 | C13 | N2 | 5.6° | 0.9° |
| C9 | C10 | C13 | C15 | 169.8° | 179.1° |
| C9 | C10 | C11 | H5 | 141.2° | 61.5° |
| C9 | C10 | C11 | H6 | 65.3° | 178.5° |
| C10 | C9 | H7 | H8 | 118.4° | 120.2° |
| C9 | C10 | C11 | O2 | 38.0° | 58.5° |
| C11 | C10 | C13 | N2 | 179.9° | 179.1° |
| C11 | C10 | C13 | C15 | 4.8° | 0.8° |
| C10 | C11 | H5 | H6 | 156.7° | 120.0° |
| C10 | C11 | H5 | O2 | 46.6° | 120.0° |
| C10 | C11 | H6 | O2 | 46.6° | 120.0° |
| C11 | C10 | C9 | H7 | 86.7° | 38.7° |
| C11 | C10 | C9 | H8 | 32.2° | 81.4° |
| C10 | C11 | O2 | C16 | 90.0° | 175.2° |
| S1 | C8 | N2 | C1 | 122.0° | 119.5° |
| S1 | C8 | N2 | H4 | 117.1° | 119.5° |
| S1 | C8 | C1 | H4 | 118.6° | 121.2° |
| S1 | C8 | C1 | C14 | 78.3° | 60.9° |
| S1 | C8 | N2 | C13 | 48.3° | 44.4° |
| S1 | C8 | C1 | O | 45.0° | 179.2° |
| S1 | C8 | C1 | N | 169.5° | 59.1° |
| C8 | S1 | C9 | H7 | 69.9° | 165.1° |
| C8 | S1 | C9 | H8 | 171.1° | 74.9° |
| S1 | C8 | N2 | H17 | 73.8° | 135.3° |
| C10 | C13 | N2 | C8 | 9.2° | 14.5° |
| C10 | C13 | N2 | C15 | 175.7° | 180.0° |
| C10 | C13 | C15 | O5 | 69.1° | 92.9° |
| C10 | C13 | C15 | O6 | 112.7° | 87.1° |
| C13 | C10 | C11 | H5 | 33.4° | 118.5° |
| C13 | C10 | C11 | H6 | 120.2° | 1.4° |
| C13 | C10 | C9 | H7 | 98.6° | 141.4° |
| C13 | C10 | C9 | H8 | 142.5° | 98.6° |
| C13 | C10 | C11 | O2 | 136.6° | 121.5° |
| C10 | C13 | N2 | H17 | 112.9° | 165.2° |
| O4 | C14 | C1 | C8 | 47.1° | 0.0° |
| O4 | C14 | C1 | H9 | 180.0° | 179.9° |
| O4 | C14 | C1 | O | 172.0° | 120.0° |
| O4 | C14 | C1 | N | 61.6° | 119.9° |
| N2 | C8 | C1 | H4 | 121.7° | 121.1° |
| N2 | C8 | C1 | C14 | 162.0° | 56.9° |
| C8 | N2 | C13 | H17 | 122.1° | 179.7° |
| C8 | N2 | C13 | C15 | 175.1° | 165.5° |
| N2 | C8 | C1 | O | 74.8° | 63.0° |
| N2 | C8 | C1 | N | 49.7° | 176.9° |
| C8 | C1 | C14 | O | 124.8° | 120.0° |
| C8 | C1 | C14 | N | 108.7° | 120.0° |
| C1 | C8 | N2 | C13 | 170.3° | 163.9° |
| C8 | C1 | O | N | 117.8° | 120.0° |
| C8 | C1 | O | C | 144.0° | 60.1° |
| C8 | C1 | N | C2 | 138.7° | 169.5° |
| C8 | C1 | C14 | H9 | 132.9° | 180.0° |
| C8 | C1 | N | H13 | 41.3° | 10.5° |
| C1 | C8 | N2 | H17 | 48.1° | 15.8° |
| C14 | C1 | O | N | 122.4° | 120.0° |
| C14 | C1 | O | C | 96.3° | 180.0° |
| C14 | C1 | N | C2 | 27.9° | 70.6° |
| C14 | C1 | C8 | H4 | 40.3° | 178.0° |
| C14 | C1 | N | H13 | 152.1° | 109.5° |
| N2 | C13 | C15 | O5 | 115.1° | 87.1° |
| N2 | C13 | C15 | O6 | 63.0° | 92.9° |
| C13 | N2 | C8 | H4 | 68.8° | 75.0° |
| C13 | C15 | O5 | O6 | 178.2° | 180.0° |
| C13 | C15 | O6 | H2 | 178.1° | 180.0° |
| C15 | C13 | N2 | H17 | 62.7° | 14.8° |
| O | C1 | N | C2 | 96.9° | 49.4° |
| O | C1 | C8 | H4 | 163.5° | 58.0° |
| O | C1 | C14 | H9 | 8.0° | 60.0° |
| C1 | O | C | H10 | 180.0° | 60.0° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 180.0° |
| O | C1 | N | H13 | 83.1° | 130.5° |
| N | C1 | O | C | 26.2° | 60.0° |
| C1 | N | C2 | H13 | 180.0° | 180.0° |
| C1 | N | C2 | O1 | 6.5° | 4.9° |
| C1 | N | C2 | C3 | 177.4° | 175.0° |
| N | C1 | C8 | H4 | 71.9° | 62.0° |
| N | C1 | C14 | H9 | 118.4° | 60.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O5 | C15 | O6 | H2 | 0.0° | 0.0° |
| N | C2 | O1 | C3 | 176.4° | 179.9° |
| N | C2 | C3 | C4 | 8.2° | 179.9° |
| N | C2 | C3 | H14 | 112.5° | 60.0° |
| N | C2 | C3 | H15 | 128.9° | 59.9° |
| O1 | C2 | C3 | C4 | 175.3° | 0.0° |
| O1 | C2 | N | H13 | 173.5° | 175.0° |
| O1 | C2 | C3 | H14 | 64.0° | 120.1° |
| O1 | C2 | C3 | H15 | 54.6° | 120.0° |
| C2 | C3 | C4 | C5 | 49.3° | 89.8° |
| C2 | C3 | C4 | H14 | 120.7° | 120.0° |
| C2 | C3 | C4 | H15 | 120.7° | 120.0° |
| C2 | C3 | C4 | S | 137.4° | 90.0° |
| C3 | C2 | N | H13 | 2.6° | 5.0° |
| C2 | C3 | H14 | H15 | 117.8° | 119.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | S | 173.2° | 179.8° |
| C4 | C5 | C6 | C7 | 3.1° | 0.1° |
| C5 | C4 | S | C7 | 4.2° | 0.0° |
| C4 | C5 | C6 | H1 | 176.9° | 180.0° |
| C5 | C4 | C3 | H14 | 170.0° | 150.2° |
| C5 | C4 | C3 | H15 | 71.4° | 30.2° |
| C6 | C5 | C4 | C3 | 177.8° | 179.7° |
| C6 | C5 | C4 | S | 4.9° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | S | 0.1° | 0.1° |
| C5 | C6 | C7 | H16 | 179.9° | 180.0° |
| C3 | C4 | S | C7 | 179.1° | 179.8° |
| C3 | C4 | C5 | H3 | 2.2° | 0.1° |
| C4 | C3 | H14 | H15 | 117.8° | 120.1° |
| C4 | S | C7 | C6 | 2.2° | 0.0° |
| S | C4 | C5 | H3 | 175.1° | 180.0° |
| S | C4 | C3 | H14 | 16.7° | 30.0° |
| S | C4 | C3 | H15 | 101.9° | 150.0° |
| C4 | S | C7 | H16 | 177.7° | 180.0° |
| C6 | C7 | S | H16 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 176.9° | 180.0° |
| S | C7 | C6 | H1 | 179.9° | 180.0° |
| H1 | C6 | C5 | H3 | 3.1° | 0.1° |
| H1 | C6 | C7 | H16 | 0.1° | 0.1° |
| H4 | C8 | N2 | H17 | 169.1° | 105.2° |
| H5 | C11 | H6 | O2 | 156.7° | 120.0° |
| H5 | C11 | O2 | C16 | 90.0° | 64.9° |
| H6 | C11 | O2 | C16 | 90.0° | 55.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| C11 | O2 | C16 | O3 | 90.0° | 0.0° |
| C11 | O2 | C16 | N1 | 90.0° | 180.0° |
| O2 | C16 | O3 | N1 | 90.0° | 180.0° |
| O2 | C16 | N1 | H24 | 90.0° | 0.0° |
| O2 | C16 | N1 | H25 | 90.0° | 180.0° |
| O3 | C16 | N1 | H24 | 90.0° | 180.0° |
| O3 | C16 | N1 | H25 | 90.0° | 0.0° |
| C16 | N1 | H24 | H25 | 90.0° | 180.0° |
