7XW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.64Å | |
| S | C6 | sing | 1.76Å | 1.77Å | |
| N1 | C5 | sing | 1.40Å | 1.43Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C5 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.48Å | 1.48Å | |
| C13 | C12 | doub | 1.32Å | 1.36Å | |
| C13 | C14 | sing | 1.50Å | 1.49Å | |
| C12 | C16 | sing | 1.50Å | 1.51Å | |
| C14 | O3 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| O3 | C15 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 119.7° | 123.2° |
| O1 | S | N1 | 103.8° | 106.4° |
| O1 | S | C6 | 108.3° | 106.4° |
| O2 | S | N1 | 109.0° | 106.4° |
| O2 | S | C6 | 107.7° | 106.4° |
| N1 | S | C6 | 107.6° | 107.2° |
| S | N1 | C5 | 127.6° | 120.1° |
| S | N1 | H1 | 104.7° | 120.0° |
| S | C6 | C7 | 119.7° | 120.0° |
| S | C6 | C11 | 119.5° | 120.0° |
| N1 | C5 | C1 | 118.9° | 120.5° |
| N1 | C5 | C4 | 122.0° | 120.4° |
| C5 | N1 | H1 | 104.8° | 120.0° |
| C7 | C6 | C11 | 120.8° | 119.9° |
| C6 | C7 | C8 | 119.0° | 120.0° |
| C6 | C7 | H3 | 120.5° | 120.0° |
| C6 | C11 | C10 | 119.2° | 120.1° |
| C6 | C11 | H9 | 120.4° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C8 | C7 | H3 | 120.5° | 120.0° |
| C7 | C8 | H4 | 119.7° | 120.0° |
| C11 | C10 | C9 | 120.5° | 119.9° |
| C11 | C10 | H5 | 119.8° | 120.0° |
| C10 | C11 | H9 | 120.4° | 119.9° |
| C | O | C1 | 118.2° | 117.0° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| O | C1 | C5 | 116.0° | 119.5° |
| O | C1 | N | 121.6° | 119.6° |
| C1 | C5 | C4 | 119.1° | 119.1° |
| C5 | C1 | N | 122.3° | 120.9° |
| C5 | C4 | C3 | 118.5° | 118.3° |
| C5 | C4 | H2 | 120.7° | 120.8° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H4 | 119.7° | 120.0° |
| C8 | C9 | H10 | 120.0° | 120.0° |
| C1 | N | C2 | 117.9° | 121.9° |
| C4 | C3 | C2 | 117.9° | 119.1° |
| C4 | C3 | C12 | 120.6° | 120.5° |
| C3 | C4 | H2 | 120.8° | 120.9° |
| C9 | C10 | H5 | 119.8° | 120.0° |
| C10 | C9 | H10 | 120.0° | 120.0° |
| N | C2 | C3 | 124.3° | 120.8° |
| N | C2 | H14 | 117.8° | 119.7° |
| C2 | C3 | C12 | 121.5° | 120.5° |
| C3 | C2 | H14 | 117.9° | 119.6° |
| C3 | C12 | C13 | 121.3° | 118.9° |
| C3 | C12 | C16 | 117.0° | 118.8° |
| C12 | C13 | C14 | 121.5° | 122.6° |
| C13 | C12 | C16 | 121.7° | 122.3° |
| C12 | C13 | H6 | 119.3° | 118.6° |
| C13 | C14 | O3 | 112.6° | 110.1° |
| C14 | C13 | H6 | 119.3° | 118.8° |
| C13 | C14 | H17 | 108.7° | 109.4° |
| C13 | C14 | H18 | 108.7° | 109.3° |
| C12 | C16 | C15 | 108.9° | 109.5° |
| C12 | C16 | H15 | 109.6° | 109.5° |
| C12 | C16 | H16 | 109.6° | 109.4° |
| C14 | O3 | C15 | 111.6° | 113.1° |
| O3 | C14 | H17 | 108.7° | 109.4° |
| O3 | C14 | H18 | 108.7° | 109.4° |
| C16 | C15 | O3 | 111.7° | 108.5° |
| C16 | C15 | H7 | 108.9° | 109.6° |
| C16 | C15 | H8 | 108.9° | 109.6° |
| C15 | C16 | H15 | 109.6° | 109.5° |
| C15 | C16 | H16 | 109.6° | 109.5° |
| O3 | C15 | H7 | 108.9° | 109.6° |
| O3 | C15 | H8 | 108.9° | 109.8° |
| H7 | C15 | H8 | 109.5° | 109.6° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | N1 | 119.2° | 123.0° |
| O1 | S | O2 | C6 | 124.2° | 122.9° |
| O1 | S | N1 | C6 | 114.7° | 113.5° |
| O1 | S | N1 | C5 | 158.7° | 48.4° |
| O1 | S | C6 | C7 | 42.8° | 156.5° |
| O1 | S | C6 | C11 | 138.1° | 23.8° |
| O1 | S | N1 | H1 | 78.9° | 131.7° |
| O2 | S | N1 | C6 | 116.6° | 113.5° |
| O2 | S | N1 | C5 | 72.6° | 178.6° |
| O2 | S | C6 | C7 | 173.7° | 23.6° |
| O2 | S | C6 | C11 | 7.3° | 156.8° |
| O2 | S | N1 | H1 | 49.8° | 1.3° |
| S | N1 | C5 | H1 | 122.4° | 179.8° |
| N1 | S | C6 | C7 | 68.9° | 90.0° |
| N1 | S | C6 | C11 | 110.2° | 89.7° |
| S | N1 | C5 | C1 | 155.8° | 144.7° |
| S | N1 | C5 | C4 | 25.0° | 35.2° |
| C6 | S | N1 | C5 | 44.0° | 65.0° |
| S | C6 | C7 | C11 | 179.1° | 179.7° |
| S | C6 | C7 | C8 | 179.1° | 179.7° |
| S | C6 | C11 | C10 | 177.7° | 179.7° |
| C6 | S | N1 | H1 | 166.4° | 114.8° |
| S | C6 | C7 | H3 | 0.9° | 0.3° |
| S | C6 | C11 | H9 | 2.4° | 0.4° |
| N1 | C5 | C1 | O | 3.0° | 0.0° |
| N1 | C5 | C1 | C4 | 179.2° | 179.9° |
| N1 | C5 | C1 | N | 178.3° | 179.9° |
| N1 | C5 | C4 | C3 | 179.2° | 180.0° |
| N1 | C5 | C4 | H2 | 0.7° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 1.4° | 0.1° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C6 | C7 | C8 | H4 | 178.8° | 180.0° |
| C7 | C6 | C11 | H9 | 178.6° | 180.0° |
| C11 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C11 | C10 | H9 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 1.6° | 0.0° |
| C11 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C11 | C10 | H5 | 178.4° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.1° |
| C7 | C8 | C9 | H10 | 179.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.5° | 179.9° |
| C | O | C1 | C5 | 172.2° | 180.0° |
| C | O | C1 | N | 6.5° | 0.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C | H11 | H13 | 120.0° | 120.0° |
| O | C | H12 | H13 | 120.0° | 120.1° |
| O | C1 | C5 | N | 178.7° | 180.0° |
| O | C1 | C5 | C4 | 177.8° | 179.9° |
| O | C1 | N | C2 | 177.9° | 179.8° |
| C1 | O | C | H11 | 180.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 179.9° |
| C1 | O | C | H13 | 60.0° | 60.0° |
| C1 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C1 | N | C2 | 0.8° | 0.3° |
| C1 | C5 | N1 | H1 | 81.8° | 35.1° |
| C1 | C5 | C4 | H2 | 179.9° | 179.8° |
| C4 | C5 | C1 | N | 0.8° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.0° | 0.2° |
| C5 | C4 | C3 | C12 | 177.4° | 179.8° |
| C4 | C5 | N1 | H1 | 97.4° | 145.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 178.8° | 180.0° |
| C8 | C9 | C10 | H5 | 179.5° | 180.0° |
| C1 | N | C2 | C3 | 0.2° | 0.5° |
| C1 | N | C2 | H14 | 179.8° | 180.0° |
| C4 | C3 | C2 | N | 1.1° | 0.5° |
| C4 | C3 | C2 | C12 | 178.4° | 179.9° |
| C4 | C3 | C12 | C13 | 35.8° | 65.0° |
| C4 | C3 | C12 | C16 | 145.7° | 114.9° |
| C4 | C3 | C2 | H14 | 178.9° | 180.0° |
| C10 | C9 | C8 | H4 | 179.0° | 179.9° |
| C9 | C10 | C11 | H9 | 178.4° | 179.9° |
| N | C2 | C3 | H14 | 180.0° | 179.5° |
| N | C2 | C3 | C12 | 177.3° | 179.5° |
| C2 | C3 | C12 | C13 | 142.6° | 115.1° |
| C2 | C3 | C12 | C16 | 36.0° | 65.0° |
| C2 | C3 | C4 | H2 | 179.0° | 180.0° |
| C3 | C12 | C13 | C16 | 178.5° | 179.9° |
| C3 | C12 | C13 | C14 | 179.1° | 179.6° |
| C3 | C12 | C16 | C15 | 163.9° | 163.4° |
| C12 | C3 | C4 | H2 | 2.6° | 0.1° |
| C3 | C12 | C13 | H6 | 1.0° | 0.1° |
| C12 | C3 | C2 | H14 | 2.7° | 0.0° |
| C3 | C12 | C16 | H15 | 76.2° | 43.3° |
| C3 | C12 | C16 | H16 | 44.0° | 76.6° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | O3 | 15.8° | 15.6° |
| C13 | C12 | C16 | C15 | 14.6° | 16.6° |
| C13 | C12 | C16 | H15 | 105.3° | 136.6° |
| C13 | C12 | C16 | H16 | 134.5° | 103.4° |
| C12 | C13 | C14 | H17 | 104.7° | 104.6° |
| C12 | C13 | C14 | H18 | 136.2° | 135.8° |
| C14 | C13 | C12 | C16 | 0.6° | 0.3° |
| C13 | C14 | O3 | H17 | 120.4° | 120.2° |
| C13 | C14 | O3 | H18 | 120.4° | 120.2° |
| C13 | C14 | O3 | C15 | 49.0° | 50.5° |
| C13 | C14 | H17 | H18 | 118.6° | 119.6° |
| C12 | C16 | C15 | H15 | 119.9° | 120.1° |
| C12 | C16 | C15 | H16 | 119.9° | 120.0° |
| C12 | C16 | C15 | O3 | 47.2° | 48.0° |
| C16 | C12 | C13 | H6 | 179.4° | 179.9° |
| C12 | C16 | C15 | H7 | 167.6° | 167.7° |
| C12 | C16 | C15 | H8 | 73.1° | 71.9° |
| C12 | C16 | H15 | H16 | 120.3° | 119.9° |
| C14 | O3 | C15 | C16 | 67.4° | 68.7° |
| O3 | C14 | C13 | H6 | 164.2° | 164.6° |
| C14 | O3 | C15 | H7 | 172.2° | 171.6° |
| C14 | O3 | C15 | H8 | 52.9° | 51.1° |
| O3 | C14 | H17 | H18 | 118.6° | 119.7° |
| C16 | C15 | O3 | H7 | 120.3° | 119.7° |
| C16 | C15 | O3 | H8 | 120.3° | 119.8° |
| C16 | C15 | H7 | H8 | 118.9° | 120.4° |
| C15 | C16 | H15 | H16 | 120.2° | 120.0° |
| O3 | C15 | H7 | H8 | 119.0° | 120.6° |
| O3 | C15 | C16 | H15 | 72.7° | 168.1° |
| O3 | C15 | C16 | H16 | 167.1° | 71.9° |
| C15 | O3 | C14 | H17 | 71.4° | 69.7° |
| C15 | O3 | C14 | H18 | 169.5° | 170.7° |
| H3 | C7 | C8 | H4 | 1.2° | 0.0° |
| H4 | C8 | C9 | H10 | 1.0° | 0.0° |
| H5 | C10 | C11 | H9 | 1.6° | 0.1° |
| H5 | C10 | C9 | H10 | 0.5° | 0.1° |
| H6 | C13 | C14 | H17 | 75.3° | 75.1° |
| H6 | C13 | C14 | H18 | 43.8° | 44.4° |
| H7 | C15 | C16 | H15 | 47.6° | 72.2° |
| H7 | C15 | C16 | H16 | 72.5° | 47.8° |
| H8 | C15 | C16 | H15 | 166.9° | 48.2° |
| H8 | C15 | C16 | H16 | 46.8° | 168.2° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
