4KC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| O | C9 | doub | 1.21Å | 1.25Å | |
| C4 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| N | C9 | sing | 1.35Å | 1.36Å | |
| N | C6 | sing | 1.47Å | 1.44Å | |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | S | sing | 1.76Å | 1.72Å | |
| N1 | S | sing | 1.66Å | 1.61Å | |
| S | O1 | doub | 1.42Å | 1.47Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C3 | C4 | 118.3° | 120.5° |
| C3 | C16 | C17 | 122.4° | 119.7° |
| C16 | C3 | H1 | 120.8° | 119.7° |
| C3 | C16 | H16 | 118.8° | 120.2° |
| C3 | C4 | C5 | 117.8° | 117.8° |
| C3 | C4 | C8 | 119.0° | 119.9° |
| C4 | C3 | H1 | 120.9° | 119.8° |
| C4 | C5 | N | 110.1° | 109.7° |
| C5 | C4 | C8 | 123.2° | 122.3° |
| C4 | C5 | H2 | 109.3° | 109.4° |
| C4 | C5 | H3 | 109.3° | 109.5° |
| C5 | N | C9 | 120.5° | 121.3° |
| C5 | N | C6 | 114.0° | 117.4° |
| N | C5 | H2 | 109.3° | 109.4° |
| N | C5 | H3 | 109.3° | 109.4° |
| C16 | C17 | C18 | 119.8° | 119.8° |
| C16 | C17 | H15 | 120.1° | 120.1° |
| C17 | C16 | H16 | 118.8° | 120.1° |
| O | C9 | N | 122.2° | 120.0° |
| O | C9 | C10 | 115.8° | 120.0° |
| C4 | C8 | C18 | 122.5° | 119.5° |
| C4 | C8 | C7 | 121.0° | 122.9° |
| C9 | N | C6 | 124.6° | 121.3° |
| N | C9 | C10 | 121.9° | 120.0° |
| N | C6 | C7 | 113.9° | 107.9° |
| N | C6 | H4 | 108.3° | 109.7° |
| N | C6 | H5 | 108.3° | 109.8° |
| C9 | C10 | C11 | 120.9° | 120.1° |
| C9 | C10 | C15 | 118.5° | 120.2° |
| C17 | C18 | C8 | 118.1° | 120.6° |
| C17 | C18 | H14 | 120.9° | 119.7° |
| C18 | C17 | H15 | 120.1° | 120.1° |
| C18 | C8 | C7 | 116.5° | 117.6° |
| C8 | C18 | H14 | 121.0° | 119.7° |
| C8 | C7 | C6 | 109.2° | 110.8° |
| C8 | C7 | H6 | 109.5° | 109.3° |
| C8 | C7 | H7 | 109.5° | 109.1° |
| C7 | C6 | H4 | 108.4° | 109.8° |
| C7 | C6 | H5 | 108.3° | 109.8° |
| C6 | C7 | H6 | 109.5° | 109.2° |
| C6 | C7 | H7 | 109.5° | 109.2° |
| C11 | C10 | C15 | 120.6° | 119.7° |
| C10 | C11 | C12 | 118.1° | 119.9° |
| C10 | C11 | H8 | 121.0° | 120.1° |
| C10 | C15 | C14 | 119.7° | 119.9° |
| C10 | C15 | H10 | 120.2° | 120.1° |
| C11 | C12 | C13 | 122.6° | 120.1° |
| C12 | C11 | H8 | 120.9° | 120.0° |
| C11 | C12 | H9 | 118.7° | 119.9° |
| C15 | C14 | C13 | 123.0° | 120.1° |
| C14 | C15 | H10 | 120.1° | 120.0° |
| C15 | C14 | H11 | 118.5° | 119.9° |
| C12 | C13 | C14 | 116.0° | 120.3° |
| C12 | C13 | S | 124.0° | 119.9° |
| C13 | C12 | H9 | 118.7° | 119.9° |
| C14 | C13 | S | 119.9° | 119.8° |
| C13 | C14 | H11 | 118.5° | 119.9° |
| C13 | S | N1 | 107.2° | 107.2° |
| C13 | S | O1 | 103.9° | 106.4° |
| C13 | S | O2 | 107.5° | 106.4° |
| N1 | S | O1 | 112.4° | 106.4° |
| N1 | S | O2 | 108.8° | 106.4° |
| S | N1 | H12 | 109.5° | 120.0° |
| S | N1 | H13 | 109.5° | 120.0° |
| O1 | S | O2 | 116.4° | 123.1° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.8° |
| H6 | C7 | H7 | 109.5° | 109.2° |
| H12 | N1 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C3 | C4 | H1 | 180.0° | 179.7° |
| C16 | C3 | C4 | C5 | 179.1° | 178.8° |
| C3 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C3 | C4 | C8 | 1.3° | 0.6° |
| C3 | C16 | C17 | C18 | 0.2° | 0.2° |
| C3 | C16 | C17 | H15 | 179.8° | 179.7° |
| C3 | C4 | C5 | C8 | 177.7° | 179.4° |
| C3 | C4 | C5 | N | 169.1° | 168.8° |
| C4 | C3 | C16 | C17 | 0.2° | 0.0° |
| C3 | C4 | C8 | C18 | 2.1° | 0.8° |
| C3 | C4 | C8 | C7 | 179.5° | 178.6° |
| C3 | C4 | C5 | H2 | 49.0° | 71.2° |
| C3 | C4 | C5 | H3 | 70.8° | 48.6° |
| C4 | C3 | C16 | H16 | 179.8° | 179.9° |
| C4 | C5 | N | H2 | 120.1° | 120.0° |
| C4 | C5 | N | H3 | 120.1° | 120.1° |
| C4 | C5 | N | C9 | 129.5° | 135.6° |
| C4 | C5 | N | C6 | 40.3° | 44.4° |
| C5 | C4 | C8 | C18 | 179.7° | 178.5° |
| C5 | C4 | C8 | C7 | 1.9° | 2.1° |
| C5 | C4 | C3 | H1 | 0.9° | 1.5° |
| C4 | C5 | H2 | H3 | 119.7° | 119.9° |
| C5 | N | C9 | O | 3.6° | 176.4° |
| N | C5 | C4 | C8 | 8.6° | 11.9° |
| C5 | N | C9 | C6 | 168.7° | 180.0° |
| C5 | N | C9 | C10 | 173.5° | 3.6° |
| C5 | N | C6 | C7 | 64.8° | 64.1° |
| N | C5 | H2 | H3 | 119.7° | 119.9° |
| C5 | N | C6 | H4 | 174.5° | 176.3° |
| C5 | N | C6 | H5 | 55.8° | 55.6° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C8 | 0.5° | 0.0° |
| C17 | C16 | C3 | H1 | 179.7° | 179.7° |
| C16 | C17 | C18 | H14 | 179.4° | 180.0° |
| O | C9 | N | C10 | 177.1° | 179.9° |
| O | C9 | N | C6 | 165.1° | 3.7° |
| O | C9 | C10 | C11 | 129.0° | 44.7° |
| O | C9 | C10 | C15 | 48.1° | 135.0° |
| C4 | C8 | C18 | C17 | 1.7° | 0.5° |
| C4 | C8 | C18 | C7 | 178.5° | 179.4° |
| C4 | C8 | C7 | C6 | 17.4° | 20.6° |
| C8 | C4 | C3 | H1 | 178.7° | 179.2° |
| C8 | C4 | C5 | H2 | 128.7° | 108.1° |
| C8 | C4 | C5 | H3 | 111.5° | 132.0° |
| C4 | C8 | C7 | H6 | 137.4° | 141.0° |
| C4 | C8 | C7 | H7 | 102.5° | 99.7° |
| C4 | C8 | C18 | H14 | 178.3° | 179.5° |
| C9 | N | C6 | C7 | 104.5° | 115.9° |
| N | C9 | C10 | C11 | 48.3° | 135.3° |
| N | C9 | C10 | C15 | 134.6° | 44.9° |
| C9 | N | C5 | H2 | 9.4° | 104.4° |
| C9 | N | C5 | H3 | 110.4° | 15.4° |
| C9 | N | C6 | H4 | 16.1° | 3.7° |
| C9 | N | C6 | H5 | 134.8° | 124.5° |
| C6 | N | C9 | C10 | 17.8° | 176.4° |
| N | C6 | C7 | C8 | 49.8° | 47.6° |
| N | C6 | C7 | H4 | 120.7° | 119.6° |
| N | C6 | C7 | H5 | 120.6° | 119.7° |
| C6 | N | C5 | H2 | 160.5° | 75.7° |
| C6 | N | C5 | H3 | 79.8° | 164.5° |
| N | C6 | H4 | H5 | 117.9° | 120.8° |
| N | C6 | C7 | H6 | 169.7° | 168.0° |
| N | C6 | C7 | H7 | 70.2° | 72.7° |
| C9 | C10 | C11 | C15 | 177.0° | 179.7° |
| C9 | C10 | C11 | C12 | 177.0° | 180.0° |
| C9 | C10 | C15 | C14 | 176.3° | 180.0° |
| C9 | C10 | C11 | H8 | 3.0° | 0.1° |
| C9 | C10 | C15 | H10 | 3.7° | 0.0° |
| C17 | C18 | C8 | H14 | 180.0° | 180.0° |
| C17 | C18 | C8 | C7 | 179.9° | 178.9° |
| C18 | C17 | C16 | H16 | 179.8° | 179.7° |
| C18 | C8 | C7 | C6 | 161.1° | 160.0° |
| C18 | C8 | C7 | H6 | 41.1° | 39.6° |
| C18 | C8 | C7 | H7 | 79.0° | 79.8° |
| C8 | C18 | C17 | H15 | 179.5° | 180.0° |
| C8 | C7 | C6 | H6 | 120.0° | 120.4° |
| C8 | C7 | C6 | H7 | 120.0° | 120.2° |
| C8 | C7 | C6 | H4 | 170.4° | 167.1° |
| C8 | C7 | C6 | H5 | 70.9° | 72.1° |
| C8 | C7 | H6 | H7 | 120.1° | 119.3° |
| C7 | C8 | C18 | H14 | 0.2° | 1.1° |
| C7 | C6 | H4 | H5 | 118.0° | 120.8° |
| C6 | C7 | H6 | H7 | 120.1° | 119.4° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.8° | 0.3° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C15 | H10 | 179.2° | 179.8° |
| C15 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C15 | C14 | H10 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 1.6° | 0.0° |
| C15 | C10 | C11 | H8 | 180.0° | 179.8° |
| C10 | C15 | C14 | H11 | 178.3° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.3° |
| C11 | C12 | C13 | S | 178.9° | 180.0° |
| C15 | C14 | C13 | C12 | 1.6° | 0.2° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | S | 179.8° | 180.0° |
| C12 | C13 | C14 | S | 178.2° | 179.8° |
| C12 | C13 | S | N1 | 26.5° | 90.0° |
| C12 | C13 | S | O1 | 145.7° | 156.4° |
| C12 | C13 | S | O2 | 90.4° | 23.5° |
| C13 | C12 | C11 | H8 | 179.9° | 179.9° |
| C12 | C13 | C14 | H11 | 178.4° | 179.7° |
| C14 | C13 | S | N1 | 151.6° | 89.8° |
| C14 | C13 | S | O1 | 32.4° | 23.8° |
| C14 | C13 | S | O2 | 91.6° | 156.7° |
| C14 | C13 | C12 | H9 | 179.2° | 179.7° |
| C13 | C14 | C15 | H10 | 178.4° | 180.0° |
| C13 | S | N1 | O1 | 113.6° | 113.6° |
| C13 | S | N1 | O2 | 116.0° | 113.5° |
| C13 | S | O1 | O2 | 117.9° | 123.0° |
| S | C13 | C12 | H9 | 1.1° | 0.0° |
| S | C13 | C14 | H11 | 0.2° | 0.1° |
| C13 | S | N1 | H12 | 180.0° | 0.0° |
| C13 | S | N1 | H13 | 60.0° | 179.9° |
| N1 | S | O1 | O2 | 126.5° | 123.0° |
| S | N1 | H12 | H13 | 120.0° | 179.9° |
| O1 | S | N1 | H12 | 66.4° | 113.6° |
| O1 | S | N1 | H13 | 53.5° | 66.5° |
| O2 | S | N1 | H12 | 64.0° | 113.5° |
| O2 | S | N1 | H13 | 176.0° | 66.4° |
| H1 | C3 | C16 | H16 | 0.2° | 0.2° |
| H4 | C6 | C7 | H6 | 69.6° | 72.5° |
| H4 | C6 | C7 | H7 | 50.4° | 46.9° |
| H5 | C6 | C7 | H6 | 49.1° | 48.3° |
| H5 | C6 | C7 | H7 | 169.1° | 167.6° |
| H8 | C11 | C12 | H9 | 0.0° | 0.1° |
| H10 | C15 | C14 | H11 | 1.7° | 0.0° |
| H14 | C18 | C17 | H15 | 0.6° | 0.0° |
| H15 | C17 | C16 | H16 | 0.2° | 0.4° |
