4K9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | C4 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C | sing | 1.38Å | 1.36Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.41Å | |
| N | C5 | sing | 1.40Å | 1.44Å | |
| N | C9 | sing | 1.35Å | 1.30Å | |
| C5 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| O | C9 | doub | 1.22Å | 1.20Å | |
| C9 | C10 | sing | 1.48Å | 1.52Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | S | sing | 1.76Å | 1.75Å | |
| N1 | S | sing | 1.66Å | 1.57Å | |
| O2 | S | doub | 1.42Å | 1.45Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C4 | 107.0° | 110.4° |
| C8 | C7 | C6 | 116.9° | 108.7° |
| C8 | C7 | H6 | 107.6° | 109.8° |
| C8 | C7 | H7 | 107.6° | 109.6° |
| C7 | C8 | H8 | 110.1° | 109.3° |
| C7 | C8 | H9 | 110.1° | 109.3° |
| C8 | C4 | C3 | 120.8° | 118.9° |
| C8 | C4 | C5 | 119.0° | 121.5° |
| C4 | C8 | H8 | 110.1° | 109.6° |
| C4 | C8 | H9 | 110.1° | 109.0° |
| C7 | C6 | N | 115.0° | 107.8° |
| C7 | C6 | H4 | 108.1° | 109.8° |
| C7 | C6 | H5 | 108.1° | 109.9° |
| C6 | C7 | H6 | 107.6° | 109.6° |
| C6 | C7 | H7 | 107.6° | 109.5° |
| C3 | C4 | C5 | 120.1° | 119.6° |
| C4 | C3 | C | 115.4° | 120.3° |
| C4 | C3 | H2 | 122.3° | 119.9° |
| C4 | C5 | N | 117.8° | 120.9° |
| C4 | C5 | C2 | 123.1° | 120.0° |
| C3 | C | C1 | 123.5° | 120.1° |
| C | C3 | H2 | 122.3° | 119.8° |
| C3 | C | H16 | 118.2° | 119.9° |
| C6 | N | C5 | 110.1° | 118.9° |
| C6 | N | C9 | 120.9° | 120.6° |
| N | C6 | H4 | 108.1° | 109.7° |
| N | C6 | H5 | 108.1° | 109.8° |
| C5 | N | C9 | 122.1° | 120.6° |
| N | C5 | C2 | 119.1° | 119.1° |
| N | C9 | O | 117.3° | 120.0° |
| N | C9 | C10 | 124.5° | 120.0° |
| C5 | C2 | C1 | 115.0° | 120.0° |
| C5 | C2 | H1 | 122.5° | 120.0° |
| C | C1 | C2 | 123.0° | 119.9° |
| C | C1 | H3 | 118.5° | 120.0° |
| C1 | C | H16 | 118.3° | 120.0° |
| O | C9 | C10 | 117.7° | 120.0° |
| C9 | C10 | C15 | 117.5° | 120.2° |
| C9 | C10 | C11 | 122.9° | 120.1° |
| C1 | C2 | H1 | 122.5° | 119.9° |
| C2 | C1 | H3 | 118.5° | 120.0° |
| C15 | C10 | C11 | 119.5° | 119.7° |
| C10 | C15 | C14 | 121.4° | 119.9° |
| C10 | C15 | H15 | 119.3° | 120.1° |
| C10 | C11 | C12 | 121.0° | 119.9° |
| C10 | C11 | H13 | 119.5° | 120.1° |
| C15 | C14 | C13 | 117.1° | 120.2° |
| C15 | C14 | H14 | 121.4° | 119.9° |
| C14 | C15 | H15 | 119.3° | 120.1° |
| C11 | C12 | C13 | 121.9° | 120.1° |
| C11 | C12 | H12 | 119.1° | 119.9° |
| C12 | C11 | H13 | 119.5° | 120.1° |
| C14 | C13 | C12 | 119.0° | 120.3° |
| C14 | C13 | S | 122.1° | 119.9° |
| C13 | C14 | H14 | 121.4° | 119.9° |
| C12 | C13 | S | 118.8° | 119.9° |
| C13 | C12 | H12 | 119.1° | 119.9° |
| C13 | S | N1 | 109.9° | 107.2° |
| C13 | S | O2 | 108.2° | 106.4° |
| C13 | S | O1 | 104.4° | 106.4° |
| N1 | S | O2 | 109.1° | 106.4° |
| N1 | S | O1 | 107.5° | 106.4° |
| S | N1 | H10 | 109.5° | 120.0° |
| S | N1 | H11 | 109.5° | 120.0° |
| O2 | S | O1 | 117.5° | 123.2° |
| H4 | C6 | H5 | 109.5° | 109.8° |
| H6 | C7 | H7 | 109.5° | 109.6° |
| H8 | C8 | H9 | 109.5° | 109.2° |
| H10 | N1 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C4 | H8 | 119.6° | 120.4° |
| C7 | C8 | C4 | H9 | 119.6° | 120.0° |
| C8 | C7 | C6 | H6 | 121.1° | 120.0° |
| C8 | C7 | C6 | H7 | 121.1° | 119.7° |
| C7 | C8 | C4 | C3 | 137.2° | 159.7° |
| C7 | C8 | C4 | C5 | 41.3° | 21.3° |
| C8 | C7 | C6 | N | 7.6° | 63.4° |
| C8 | C7 | C6 | H4 | 128.5° | 56.1° |
| C8 | C7 | C6 | H5 | 113.2° | 177.0° |
| C8 | C7 | H6 | H7 | 116.6° | 120.4° |
| C7 | C8 | H8 | H9 | 121.1° | 119.5° |
| C4 | C8 | C7 | C6 | 36.5° | 51.8° |
| C8 | C4 | C3 | C5 | 178.5° | 179.0° |
| C8 | C4 | C3 | C | 177.8° | 179.6° |
| C8 | C4 | C5 | N | 0.1° | 1.0° |
| C8 | C4 | C5 | C2 | 177.5° | 179.2° |
| C8 | C4 | C3 | H2 | 2.2° | 0.9° |
| C4 | C8 | C7 | H6 | 157.6° | 68.1° |
| C4 | C8 | C7 | H7 | 84.5° | 171.5° |
| C4 | C8 | H8 | H9 | 121.2° | 119.4° |
| C7 | C6 | N | H4 | 120.8° | 119.5° |
| C7 | C6 | N | H5 | 120.8° | 119.7° |
| C7 | C6 | N | C5 | 50.7° | 44.6° |
| C7 | C6 | N | C9 | 157.8° | 135.2° |
| C7 | C6 | H4 | H5 | 117.5° | 120.9° |
| C6 | C7 | H6 | H7 | 116.6° | 120.2° |
| C6 | C7 | C8 | H8 | 156.1° | 68.9° |
| C6 | C7 | C8 | H9 | 83.1° | 171.7° |
| C4 | C3 | C | H2 | 180.0° | 179.5° |
| C3 | C4 | C5 | N | 178.4° | 180.0° |
| C3 | C4 | C5 | C2 | 0.9° | 0.2° |
| C4 | C3 | C | C1 | 0.7° | 0.5° |
| C3 | C4 | C8 | H8 | 17.6° | 79.8° |
| C3 | C4 | C8 | H9 | 103.2° | 39.7° |
| C4 | C3 | C | H16 | 179.3° | 180.0° |
| C5 | C4 | C3 | C | 0.6° | 0.5° |
| C4 | C5 | N | C6 | 48.2° | 13.6° |
| C4 | C5 | N | C2 | 177.6° | 179.8° |
| C4 | C5 | N | C9 | 160.7° | 166.2° |
| C4 | C5 | C2 | C1 | 1.2° | 0.1° |
| C4 | C5 | C2 | H1 | 178.8° | 179.9° |
| C5 | C4 | C3 | H2 | 179.4° | 179.9° |
| C5 | C4 | C8 | H8 | 160.9° | 99.2° |
| C5 | C4 | C8 | H9 | 78.3° | 141.3° |
| C3 | C | C1 | H16 | 180.0° | 179.5° |
| C3 | C | C1 | C2 | 1.2° | 0.1° |
| C3 | C | C1 | H3 | 178.8° | 179.9° |
| C6 | N | C5 | C9 | 151.1° | 179.9° |
| C6 | N | C5 | C2 | 129.4° | 166.6° |
| C6 | N | C9 | O | 168.0° | 178.0° |
| C6 | N | C9 | C10 | 3.8° | 1.9° |
| N | C6 | H4 | H5 | 117.5° | 120.8° |
| N | C6 | C7 | H6 | 113.4° | 56.6° |
| N | C6 | C7 | H7 | 128.7° | 176.9° |
| C5 | N | C9 | O | 43.9° | 2.1° |
| C5 | N | C9 | C10 | 144.3° | 178.0° |
| N | C5 | C2 | C1 | 178.7° | 179.7° |
| N | C5 | C2 | H1 | 1.3° | 0.1° |
| C5 | N | C6 | H4 | 171.5° | 74.9° |
| C5 | N | C6 | H5 | 70.1° | 164.3° |
| C9 | N | C5 | C2 | 21.7° | 13.6° |
| N | C9 | O | C10 | 172.4° | 179.9° |
| N | C9 | C10 | C15 | 164.1° | 135.2° |
| N | C9 | C10 | C11 | 14.1° | 44.4° |
| C9 | N | C6 | H4 | 37.0° | 105.3° |
| C9 | N | C6 | H5 | 81.4° | 15.5° |
| C5 | C2 | C1 | C | 1.3° | 0.2° |
| C5 | C2 | C1 | H1 | 180.0° | 179.8° |
| C5 | C2 | C1 | H3 | 178.7° | 179.8° |
| C | C1 | C2 | H3 | 180.0° | 180.0° |
| C | C1 | C2 | H1 | 178.7° | 180.0° |
| C1 | C | C3 | H2 | 179.2° | 180.0° |
| O | C9 | C10 | C15 | 7.7° | 44.9° |
| O | C9 | C10 | C11 | 174.2° | 135.5° |
| C9 | C10 | C15 | C11 | 178.2° | 179.7° |
| C9 | C10 | C15 | C14 | 177.9° | 180.0° |
| C9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C9 | C10 | C11 | H13 | 0.7° | 0.1° |
| C9 | C10 | C15 | H15 | 2.1° | 0.0° |
| C2 | C1 | C | H16 | 178.8° | 179.6° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 1.2° | 0.3° |
| C10 | C15 | C14 | C13 | 4.4° | 0.0° |
| C15 | C10 | C11 | H13 | 178.8° | 179.8° |
| C10 | C15 | C14 | H14 | 175.6° | 179.7° |
| C11 | C10 | C15 | C14 | 3.9° | 0.3° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C12 | H12 | 179.3° | 179.7° |
| C11 | C10 | C15 | H15 | 176.1° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 2.4° | 0.3° |
| C15 | C14 | C13 | S | 178.2° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | S | 175.8° | 179.7° |
| C14 | C13 | C12 | S | 175.9° | 180.0° |
| C14 | C13 | S | N1 | 131.9° | 90.0° |
| C14 | C13 | S | O2 | 12.8° | 156.5° |
| C14 | C13 | S | O1 | 113.1° | 23.6° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 175.6° | 180.0° |
| C12 | C13 | S | N1 | 52.3° | 89.9° |
| C12 | C13 | S | O2 | 171.4° | 23.6° |
| C12 | C13 | S | O1 | 62.7° | 156.5° |
| C13 | C12 | C11 | H13 | 179.2° | 179.9° |
| C12 | C13 | C14 | H14 | 177.6° | 180.0° |
| C13 | S | N1 | O2 | 118.5° | 113.5° |
| C13 | S | N1 | O1 | 113.0° | 113.5° |
| C13 | S | O2 | O1 | 117.8° | 122.9° |
| C13 | S | N1 | H10 | 180.0° | 120.0° |
| C13 | S | N1 | H11 | 60.0° | 60.1° |
| S | C13 | C12 | H12 | 4.1° | 0.0° |
| S | C13 | C14 | H14 | 1.8° | 0.0° |
| N1 | S | O2 | O1 | 122.6° | 123.0° |
| S | N1 | H10 | H11 | 120.0° | 179.9° |
| O2 | S | N1 | H10 | 61.5° | 6.5° |
| O2 | S | N1 | H11 | 58.5° | 173.6° |
| O1 | S | N1 | H10 | 67.0° | 126.4° |
| O1 | S | N1 | H11 | 173.0° | 53.5° |
| H1 | C2 | C1 | H3 | 1.3° | 0.0° |
| H2 | C3 | C | H16 | 0.7° | 0.5° |
| H3 | C1 | C | H16 | 1.2° | 0.4° |
| H4 | C6 | C7 | H6 | 7.4° | 176.1° |
| H4 | C6 | C7 | H7 | 110.5° | 63.6° |
| H5 | C6 | C7 | H6 | 125.8° | 63.0° |
| H5 | C6 | C7 | H7 | 7.9° | 57.3° |
| H6 | C7 | C8 | H8 | 82.8° | 171.3° |
| H6 | C7 | C8 | H9 | 38.0° | 51.8° |
| H7 | C7 | C8 | H8 | 35.1° | 50.9° |
| H7 | C7 | C8 | H9 | 155.8° | 68.6° |
| H12 | C12 | C11 | H13 | 0.8° | 0.2° |
| H14 | C14 | C15 | H15 | 4.4° | 0.3° |
