6YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C7 | doub | 1.21Å | 1.34Å | |
| C7 | O17 | sing | 1.34Å | 1.22Å | |
| C7 | C9 | sing | 1.51Å | 1.45Å | |
| F22 | C4 | sing | 1.35Å | 1.33Å | |
| C1 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N16 | C14 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.54Å | 1.49Å | |
| C11 | C14 | sing | 1.54Å | 1.50Å | |
| O21 | C13 | sing | 1.43Å | 1.43Å | |
| C10 | C13 | sing | 1.54Å | 1.49Å | |
| C14 | C12 | sing | 1.55Å | 1.56Å | |
| C14 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | F23 | sing | 1.35Å | 1.35Å | |
| C5 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | S24 | sing | 1.76Å | 1.75Å | |
| C12 | C13 | sing | 1.55Å | 1.55Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| S24 | C15 | sing | 1.81Å | 1.81Å | |
| C8 | O18 | doub | 1.21Å | 1.22Å | |
| C8 | O20 | sing | 1.34Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N16 | H11 | sing | 1.01Å | 1.00Å | |
| N16 | H12 | sing | 1.01Å | 1.00Å | |
| O17 | H14 | sing | 0.97Å | 0.95Å | |
| O20 | H15 | sing | 0.97Å | 0.95Å | |
| O21 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C7 | O17 | 125.6° | 120.0° |
| O19 | C7 | C9 | 108.5° | 120.0° |
| O17 | C7 | C9 | 125.9° | 120.0° |
| C7 | O17 | H14 | 109.5° | 117.0° |
| C7 | C9 | C11 | 124.3° | 117.5° |
| C7 | C9 | C10 | 122.7° | 117.5° |
| C7 | C9 | H4 | 113.8° | 115.6° |
| F22 | C4 | C1 | 120.0° | 120.0° |
| F22 | C4 | C5 | 118.6° | 120.0° |
| C4 | C1 | C2 | 119.8° | 120.1° |
| C1 | C4 | C5 | 121.4° | 120.1° |
| C4 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | C6 | 119.2° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H3 | 120.4° | 120.0° |
| C11 | C9 | C10 | 59.5° | 60.4° |
| C9 | C11 | C10 | 60.3° | 59.8° |
| C9 | C11 | C14 | 122.1° | 118.2° |
| C11 | C9 | H4 | 112.9° | 117.4° |
| C9 | C11 | H6 | 117.4° | 119.3° |
| C9 | C10 | C11 | 60.3° | 59.8° |
| C9 | C10 | C13 | 119.5° | 118.2° |
| C10 | C9 | H4 | 112.9° | 117.4° |
| C9 | C10 | H5 | 117.5° | 119.3° |
| C4 | C5 | F23 | 120.6° | 120.0° |
| C4 | C5 | C3 | 118.4° | 120.0° |
| C2 | C6 | C3 | 120.7° | 119.9° |
| C2 | C6 | S24 | 120.4° | 120.0° |
| C6 | C2 | H3 | 120.4° | 120.0° |
| N16 | C14 | C11 | 108.4° | 110.5° |
| N16 | C14 | C12 | 112.6° | 110.4° |
| N16 | C14 | C8 | 106.2° | 110.6° |
| C14 | N16 | H11 | 109.5° | 111.0° |
| C14 | N16 | H12 | 109.5° | 111.0° |
| C10 | C11 | C14 | 107.5° | 106.6° |
| C11 | C10 | C13 | 110.8° | 106.6° |
| C11 | C10 | H5 | 117.8° | 122.1° |
| C10 | C11 | H6 | 117.6° | 121.3° |
| C11 | C14 | C12 | 106.4° | 104.2° |
| C11 | C14 | C8 | 110.1° | 110.5° |
| C14 | C11 | H6 | 117.4° | 117.8° |
| O21 | C13 | C10 | 106.8° | 110.5° |
| O21 | C13 | C12 | 112.4° | 110.5° |
| O21 | C13 | H8 | 111.7° | 110.6° |
| C13 | O21 | H16 | 109.5° | 114.1° |
| C10 | C13 | C12 | 105.4° | 104.2° |
| C13 | C10 | H5 | 117.7° | 117.4° |
| C10 | C13 | H8 | 110.6° | 110.5° |
| C12 | C14 | C8 | 113.1° | 110.5° |
| C14 | C12 | C13 | 105.7° | 102.8° |
| C14 | C12 | C15 | 118.4° | 110.8° |
| C14 | C12 | H7 | 106.0° | 111.0° |
| C14 | C8 | O18 | 125.5° | 120.0° |
| C14 | C8 | O20 | 109.6° | 120.0° |
| F23 | C5 | C3 | 121.0° | 120.0° |
| C5 | C3 | C6 | 120.6° | 119.9° |
| C5 | C3 | H2 | 119.7° | 120.0° |
| C3 | C6 | S24 | 118.9° | 120.0° |
| C6 | C3 | H2 | 119.7° | 120.1° |
| C6 | S24 | C15 | 100.8° | 103.0° |
| C13 | C12 | C15 | 113.5° | 110.7° |
| C13 | C12 | H7 | 106.1° | 110.7° |
| C12 | C13 | H8 | 109.8° | 110.5° |
| C12 | C15 | S24 | 114.7° | 109.5° |
| C15 | C12 | H7 | 106.3° | 110.7° |
| C12 | C15 | H9 | 108.1° | 109.5° |
| C12 | C15 | H10 | 108.2° | 109.4° |
| S24 | C15 | H9 | 108.1° | 109.5° |
| S24 | C15 | H10 | 108.1° | 109.5° |
| O18 | C8 | O20 | 124.9° | 120.0° |
| C8 | O20 | H15 | 109.5° | 117.0° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | N16 | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C7 | O17 | C9 | 178.5° | 179.8° |
| O19 | C7 | C9 | C11 | 165.5° | 0.3° |
| O19 | C7 | C9 | C10 | 121.5° | 69.3° |
| O19 | C7 | C9 | H4 | 20.7° | 145.2° |
| O19 | C7 | O17 | H14 | 0.0° | 0.2° |
| O17 | C7 | C9 | C11 | 15.8° | 179.9° |
| O17 | C7 | C9 | C10 | 57.2° | 110.9° |
| O17 | C7 | C9 | H4 | 160.6° | 34.6° |
| C7 | C9 | C11 | C10 | 110.9° | 107.6° |
| C7 | C9 | C11 | H4 | 145.1° | 144.9° |
| C7 | C9 | C10 | H4 | 142.5° | 144.8° |
| C7 | C9 | C11 | C14 | 156.2° | 158.8° |
| C7 | C9 | C10 | C13 | 148.0° | 158.8° |
| C7 | C9 | C10 | H5 | 5.6° | 4.6° |
| C7 | C9 | C11 | H6 | 3.2° | 3.7° |
| C9 | C7 | O17 | H14 | 178.5° | 180.0° |
| F22 | C4 | C1 | C5 | 178.0° | 179.8° |
| F22 | C4 | C1 | C2 | 177.4° | 180.0° |
| F22 | C4 | C5 | F23 | 2.7° | 0.2° |
| F22 | C4 | C5 | C3 | 176.6° | 179.7° |
| F22 | C4 | C1 | H1 | 2.6° | 0.2° |
| C4 | C1 | C2 | H1 | 180.0° | 179.7° |
| C4 | C1 | C2 | C6 | 0.8° | 0.0° |
| C1 | C4 | C5 | F23 | 179.3° | 180.0° |
| C1 | C4 | C5 | C3 | 1.4° | 0.5° |
| C4 | C1 | C2 | H3 | 179.3° | 180.0° |
| C2 | C1 | C4 | C5 | 0.6° | 0.2° |
| C1 | C2 | C6 | H3 | 180.0° | 180.0° |
| C1 | C2 | C6 | C3 | 1.4° | 0.0° |
| C1 | C2 | C6 | S24 | 178.7° | 179.7° |
| C11 | C9 | C10 | H4 | 104.0° | 107.6° |
| C9 | C11 | C14 | N16 | 71.7° | 78.1° |
| C9 | C11 | C10 | C14 | 117.5° | 113.4° |
| C9 | C11 | C10 | H6 | 107.4° | 108.0° |
| C9 | C11 | C14 | H6 | 159.4° | 155.4° |
| C11 | C9 | C10 | C13 | 98.5° | 93.6° |
| C9 | C11 | C14 | C12 | 49.6° | 40.6° |
| C9 | C11 | C14 | C8 | 172.5° | 159.2° |
| C11 | C9 | C10 | H5 | 107.9° | 112.2° |
| C9 | C10 | C13 | O21 | 61.5° | 78.1° |
| C9 | C10 | C13 | H5 | 153.6° | 154.6° |
| C9 | C10 | C13 | C12 | 58.2° | 40.6° |
| C9 | C10 | C13 | H8 | 176.8° | 159.2° |
| C4 | C5 | F23 | C3 | 179.3° | 179.4° |
| C4 | C5 | C3 | C6 | 0.8° | 0.6° |
| C5 | C4 | C1 | H1 | 179.4° | 180.0° |
| C4 | C5 | C3 | H2 | 179.2° | 179.6° |
| C2 | C6 | C3 | C5 | 0.6° | 0.3° |
| C2 | C6 | C3 | S24 | 180.0° | 179.7° |
| C2 | C6 | S24 | C15 | 121.2° | 0.2° |
| C6 | C2 | C1 | H1 | 179.2° | 179.7° |
| C2 | C6 | C3 | H2 | 179.4° | 179.8° |
| N16 | C14 | C11 | C10 | 137.1° | 142.3° |
| N16 | C14 | C11 | C12 | 121.4° | 118.6° |
| N16 | C14 | C11 | C8 | 115.8° | 122.7° |
| N16 | C14 | C12 | C8 | 120.4° | 122.7° |
| N16 | C14 | C12 | C13 | 139.5° | 156.6° |
| N16 | C14 | C12 | C15 | 92.0° | 85.1° |
| N16 | C14 | C8 | O18 | 14.8° | 147.6° |
| N16 | C14 | C8 | O20 | 164.9° | 32.4° |
| N16 | C14 | C11 | H6 | 87.6° | 77.4° |
| N16 | C14 | C12 | H7 | 27.2° | 38.2° |
| C14 | N16 | H11 | H12 | 120.0° | 123.9° |
| C10 | C11 | C14 | H6 | 135.2° | 140.4° |
| C11 | C10 | C13 | O21 | 128.3° | 142.3° |
| C11 | C10 | C13 | H5 | 139.7° | 141.2° |
| C10 | C11 | C14 | C12 | 15.8° | 23.6° |
| C10 | C11 | C14 | C8 | 107.1° | 95.0° |
| C11 | C10 | C13 | C12 | 8.6° | 23.6° |
| C11 | C10 | C13 | H8 | 110.0° | 95.0° |
| C14 | C11 | C10 | C13 | 4.6° | 0.0° |
| C11 | C14 | C12 | C8 | 121.0° | 118.7° |
| C11 | C14 | C12 | C13 | 20.9° | 38.0° |
| C11 | C14 | C12 | C15 | 149.4° | 156.2° |
| C11 | C14 | C8 | O18 | 132.0° | 25.0° |
| C11 | C14 | C8 | O20 | 47.7° | 155.0° |
| C14 | C11 | C9 | H4 | 11.1° | 13.9° |
| C14 | C11 | C10 | H5 | 135.1° | 139.0° |
| C11 | C14 | C12 | H7 | 91.4° | 80.4° |
| C11 | C14 | N16 | H11 | 180.0° | 180.0° |
| C11 | C14 | N16 | H12 | 60.0° | 56.1° |
| O21 | C13 | C10 | C12 | 119.7° | 118.7° |
| O21 | C13 | C10 | H8 | 121.7° | 122.7° |
| O21 | C13 | C12 | C14 | 133.7° | 156.6° |
| O21 | C13 | C12 | H8 | 125.0° | 122.7° |
| O21 | C13 | C12 | C15 | 94.9° | 85.0° |
| O21 | C13 | C10 | H5 | 92.0° | 76.5° |
| O21 | C13 | C12 | H7 | 21.5° | 38.1° |
| C10 | C13 | C12 | C14 | 17.8° | 38.0° |
| C10 | C13 | C12 | H8 | 119.2° | 118.6° |
| C10 | C13 | C12 | C15 | 149.2° | 156.3° |
| C13 | C10 | C9 | H4 | 5.5° | 14.0° |
| C13 | C10 | C11 | H6 | 139.7° | 138.6° |
| C10 | C13 | C12 | H7 | 94.4° | 80.6° |
| C10 | C13 | O21 | H16 | 180.0° | 180.0° |
| C14 | C12 | C13 | C15 | 131.4° | 118.3° |
| C14 | C12 | C13 | H7 | 112.3° | 118.5° |
| C14 | C12 | C15 | H7 | 119.0° | 123.5° |
| C14 | C12 | C15 | S24 | 78.8° | 179.8° |
| C12 | C14 | C8 | O18 | 109.1° | 89.8° |
| C12 | C14 | C8 | O20 | 71.2° | 90.2° |
| C12 | C14 | C11 | H6 | 151.0° | 164.0° |
| C14 | C12 | C13 | H8 | 101.3° | 80.7° |
| C14 | C12 | C15 | H9 | 160.5° | 59.7° |
| C14 | C12 | C15 | H10 | 42.0° | 60.2° |
| C12 | C14 | N16 | H11 | 62.5° | 65.3° |
| C12 | C14 | N16 | H12 | 177.5° | 170.8° |
| C8 | C14 | C12 | C13 | 100.1° | 80.7° |
| C8 | C14 | C12 | C15 | 28.4° | 37.5° |
| C14 | C8 | O18 | O20 | 179.7° | 180.0° |
| C8 | C14 | C11 | H6 | 28.2° | 45.3° |
| C8 | C14 | C12 | H7 | 147.6° | 160.9° |
| C8 | C14 | N16 | H11 | 61.8° | 57.3° |
| C8 | C14 | N16 | H12 | 58.2° | 66.6° |
| C14 | C8 | O20 | H15 | 179.7° | 180.0° |
| F23 | C5 | C3 | C6 | 179.9° | 180.0° |
| F23 | C5 | C3 | H2 | 0.1° | 0.1° |
| C5 | C3 | C6 | H2 | 180.0° | 179.9° |
| C5 | C3 | C6 | S24 | 179.5° | 180.0° |
| C3 | C6 | S24 | C15 | 58.8° | 179.9° |
| C3 | C6 | C2 | H3 | 178.7° | 179.9° |
| C6 | S24 | C15 | C12 | 79.7° | 180.0° |
| S24 | C6 | C3 | H2 | 0.5° | 0.1° |
| S24 | C6 | C2 | H3 | 1.3° | 0.2° |
| C6 | S24 | C15 | H9 | 41.0° | 59.9° |
| C6 | S24 | C15 | H10 | 159.5° | 60.0° |
| C13 | C12 | C15 | H7 | 116.2° | 123.2° |
| C13 | C12 | C15 | S24 | 156.5° | 66.5° |
| C12 | C13 | C10 | H5 | 148.3° | 164.8° |
| C13 | C12 | C15 | H9 | 35.7° | 53.6° |
| C13 | C12 | C15 | H10 | 82.8° | 173.5° |
| C12 | C13 | O21 | H16 | 64.9° | 65.2° |
| C12 | C15 | S24 | H9 | 120.8° | 120.1° |
| C12 | C15 | S24 | H10 | 120.8° | 120.0° |
| C15 | C12 | C13 | H8 | 30.1° | 37.6° |
| C12 | C15 | H9 | H10 | 117.6° | 119.9° |
| S24 | C15 | C12 | H7 | 40.3° | 56.7° |
| S24 | C15 | H9 | H10 | 117.6° | 120.0° |
| O18 | C8 | O20 | H15 | 0.0° | 0.0° |
| H1 | C1 | C2 | H3 | 0.7° | 0.3° |
| H4 | C9 | C10 | H5 | 148.1° | 140.2° |
| H4 | C9 | C11 | H6 | 148.3° | 141.1° |
| H5 | C10 | C11 | H6 | 0.1° | 0.3° |
| H5 | C10 | C13 | H8 | 29.6° | 46.1° |
| H7 | C12 | C13 | H8 | 146.4° | 160.8° |
| H7 | C12 | C15 | H9 | 80.5° | 176.8° |
| H7 | C12 | C15 | H10 | 161.0° | 63.3° |
| H8 | C13 | O21 | H16 | 59.0° | 57.4° |
