4KB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C16 | sing | 1.36Å | 1.39Å | |
| C3 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.47Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| O | C9 | doub | 1.22Å | 1.26Å | |
| C4 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C9 | sing | 1.35Å | 1.34Å | |
| N | C6 | sing | 1.47Å | 1.41Å | |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C17 | O17 | sing | 1.36Å | 1.39Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | S | sing | 1.76Å | 1.72Å | |
| N1 | S | sing | 1.66Å | 1.57Å | |
| O1 | S | doub | 1.42Å | 1.41Å | |
| 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 | |
| O17 | H15 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C16 | C3 | 118.7° | 120.2° |
| O16 | C16 | C17 | 119.7° | 120.2° |
| C16 | O16 | H16 | 109.5° | 114.0° |
| C16 | C3 | C4 | 117.8° | 120.6° |
| C3 | C16 | C17 | 121.6° | 119.5° |
| C16 | C3 | H1 | 121.1° | 119.7° |
| C3 | C4 | C5 | 114.9° | 117.7° |
| C3 | C4 | C8 | 121.4° | 119.9° |
| C4 | C3 | H1 | 121.1° | 119.7° |
| C4 | C5 | N | 110.3° | 109.7° |
| C5 | C4 | C8 | 123.7° | 122.4° |
| C4 | C5 | H2 | 109.3° | 109.4° |
| C4 | C5 | H3 | 109.3° | 109.5° |
| C5 | N | C9 | 117.7° | 121.4° |
| C5 | N | C6 | 116.6° | 117.4° |
| N | C5 | H2 | 109.2° | 109.4° |
| N | C5 | H3 | 109.3° | 109.4° |
| C16 | C17 | O17 | 124.9° | 120.2° |
| C16 | C17 | C18 | 120.1° | 119.7° |
| O | C9 | N | 125.2° | 120.0° |
| O | C9 | C10 | 113.3° | 120.0° |
| C4 | C8 | C18 | 121.2° | 119.7° |
| C4 | C8 | C7 | 120.4° | 122.8° |
| C9 | N | C6 | 125.4° | 121.3° |
| N | C9 | C10 | 121.3° | 120.0° |
| N | C6 | C7 | 112.0° | 107.9° |
| N | C6 | H4 | 108.8° | 109.8° |
| N | C6 | H5 | 108.8° | 109.8° |
| C9 | C10 | C11 | 122.1° | 120.1° |
| C9 | C10 | C15 | 118.9° | 120.2° |
| O17 | C17 | C18 | 114.9° | 120.2° |
| C17 | O17 | H15 | 109.5° | 114.0° |
| C17 | C18 | C8 | 117.9° | 120.6° |
| C17 | C18 | H14 | 121.1° | 119.7° |
| C18 | C8 | C7 | 118.4° | 117.5° |
| C8 | C18 | H14 | 121.0° | 119.7° |
| C8 | C7 | C6 | 112.4° | 110.8° |
| C8 | C7 | H6 | 108.7° | 109.2° |
| C8 | C7 | H7 | 108.7° | 109.2° |
| C7 | C6 | H4 | 108.8° | 109.7° |
| C7 | C6 | H5 | 108.9° | 109.8° |
| C6 | C7 | H6 | 108.7° | 109.2° |
| C6 | C7 | H7 | 108.8° | 109.2° |
| C11 | C10 | C15 | 119.0° | 119.7° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C10 | C11 | H8 | 120.3° | 120.0° |
| C10 | C15 | C14 | 121.1° | 119.9° |
| C10 | C15 | H10 | 119.4° | 120.1° |
| C11 | C12 | C13 | 122.5° | 120.2° |
| C12 | C11 | H8 | 120.3° | 120.1° |
| C11 | C12 | H9 | 118.8° | 119.9° |
| C15 | C14 | C13 | 122.7° | 120.1° |
| C14 | C15 | H10 | 119.4° | 120.1° |
| C15 | C14 | H11 | 118.7° | 119.9° |
| C12 | C13 | C14 | 115.2° | 120.3° |
| C12 | C13 | S | 124.8° | 119.9° |
| C13 | C12 | H9 | 118.7° | 119.9° |
| C14 | C13 | S | 119.9° | 119.8° |
| C13 | C14 | H11 | 118.6° | 120.0° |
| C13 | S | N1 | 107.4° | 107.2° |
| C13 | S | O1 | 104.5° | 106.4° |
| C13 | S | O2 | 106.6° | 106.4° |
| N1 | S | O1 | 112.9° | 106.4° |
| N1 | S | O2 | 109.7° | 106.4° |
| S | N1 | H12 | 109.5° | 120.0° |
| S | N1 | H13 | 109.5° | 120.0° |
| O1 | S | O2 | 115.2° | 123.1° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.8° |
| H6 | C7 | H7 | 109.5° | 109.2° |
| H12 | N1 | H13 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C16 | C3 | C17 | 179.7° | 180.0° |
| O16 | C16 | C3 | C4 | 180.0° | 180.0° |
| O16 | C16 | C17 | O17 | 0.3° | 0.3° |
| O16 | C16 | C17 | C18 | 179.8° | 179.8° |
| O16 | C16 | C3 | H1 | 0.0° | 0.3° |
| C16 | C3 | C4 | H1 | 180.0° | 179.7° |
| C16 | C3 | C4 | C5 | 179.5° | 178.8° |
| C16 | C3 | C4 | C8 | 0.3° | 0.5° |
| C3 | C16 | C17 | O17 | 179.5° | 179.7° |
| C3 | C16 | C17 | C18 | 0.5° | 0.3° |
| C3 | C16 | O16 | H16 | 180.0° | 90.0° |
| C3 | C4 | C5 | C8 | 179.8° | 179.3° |
| C3 | C4 | C5 | N | 168.3° | 168.8° |
| C4 | C3 | C16 | C17 | 0.3° | 0.0° |
| C3 | C4 | C8 | C18 | 0.7° | 0.7° |
| C3 | C4 | C8 | C7 | 179.2° | 178.6° |
| C3 | C4 | C5 | H2 | 48.2° | 71.2° |
| C3 | C4 | C5 | H3 | 71.6° | 48.7° |
| C4 | C5 | N | H2 | 120.1° | 120.0° |
| C4 | C5 | N | H3 | 120.1° | 120.1° |
| C4 | C5 | N | C9 | 131.8° | 135.6° |
| C4 | C5 | N | C6 | 41.9° | 44.4° |
| C5 | C4 | C8 | C18 | 179.1° | 178.5° |
| C5 | C4 | C8 | C7 | 1.0° | 2.2° |
| C5 | C4 | C3 | H1 | 0.5° | 1.5° |
| C4 | C5 | H2 | H3 | 119.6° | 120.0° |
| C5 | N | C9 | O | 3.2° | 176.4° |
| N | C5 | C4 | C8 | 11.9° | 12.0° |
| C5 | N | C9 | C6 | 173.1° | 180.0° |
| C5 | N | C9 | C10 | 171.0° | 3.6° |
| C5 | N | C6 | C7 | 59.9° | 64.1° |
| N | C5 | H2 | H3 | 119.6° | 119.9° |
| C5 | N | C6 | H4 | 179.8° | 176.3° |
| C5 | N | C6 | H5 | 60.5° | 55.5° |
| C16 | C17 | O17 | C18 | 179.9° | 180.0° |
| C16 | C17 | C18 | C8 | 0.1° | 0.0° |
| C17 | C16 | C3 | H1 | 179.7° | 179.7° |
| C16 | C17 | C18 | H14 | 179.9° | 180.0° |
| C16 | C17 | O17 | H15 | 180.0° | 90.0° |
| C17 | C16 | O16 | H16 | 0.3° | 89.9° |
| O | C9 | N | C10 | 174.1° | 180.0° |
| O | C9 | N | C6 | 170.0° | 3.6° |
| O | C9 | C10 | C11 | 128.7° | 44.7° |
| O | C9 | C10 | C15 | 49.1° | 135.0° |
| C4 | C8 | C18 | C17 | 0.5° | 0.5° |
| C4 | C8 | C18 | C7 | 179.9° | 179.3° |
| C4 | C8 | C7 | C6 | 16.4° | 20.7° |
| C8 | C4 | C3 | H1 | 179.7° | 179.2° |
| C8 | C4 | C5 | H2 | 132.0° | 108.0° |
| C8 | C4 | C5 | H3 | 108.2° | 132.0° |
| C4 | C8 | C7 | H6 | 136.8° | 141.1° |
| C4 | C8 | C7 | H7 | 104.1° | 99.6° |
| C4 | C8 | C18 | H14 | 179.5° | 179.5° |
| C9 | N | C6 | C7 | 113.4° | 115.9° |
| N | C9 | C10 | C11 | 46.1° | 135.3° |
| N | C9 | C10 | C15 | 136.1° | 44.9° |
| C9 | N | C5 | H2 | 11.7° | 104.4° |
| C9 | N | C5 | H3 | 108.0° | 15.5° |
| C9 | N | C6 | H4 | 7.0° | 3.7° |
| C9 | N | C6 | H5 | 126.2° | 124.5° |
| C6 | N | C9 | C10 | 15.9° | 176.4° |
| N | C6 | C7 | C8 | 44.2° | 47.6° |
| N | C6 | C7 | H4 | 120.4° | 119.6° |
| N | C6 | C7 | H5 | 120.4° | 119.6° |
| C6 | N | C5 | H2 | 162.0° | 75.6° |
| C6 | N | C5 | H3 | 78.2° | 164.5° |
| N | C6 | H4 | H5 | 118.8° | 120.8° |
| N | C6 | C7 | H6 | 164.6° | 167.9° |
| N | C6 | C7 | H7 | 76.2° | 72.7° |
| C9 | C10 | C11 | C15 | 177.8° | 179.8° |
| C9 | C10 | C11 | C12 | 176.7° | 180.0° |
| C9 | C10 | C15 | C14 | 175.2° | 180.0° |
| C9 | C10 | C11 | H8 | 3.2° | 0.0° |
| C9 | C10 | C15 | H10 | 4.8° | 0.0° |
| O17 | C17 | C18 | C8 | 179.9° | 180.0° |
| O17 | C17 | C18 | H14 | 0.1° | 0.0° |
| C17 | C18 | C8 | H14 | 180.0° | 180.0° |
| C17 | C18 | C8 | C7 | 179.4° | 178.8° |
| C18 | C17 | O17 | H15 | 0.1° | 90.0° |
| C18 | C8 | C7 | C6 | 163.7° | 160.0° |
| C18 | C8 | C7 | H6 | 43.2° | 39.6° |
| C18 | C8 | C7 | H7 | 75.9° | 79.7° |
| C8 | C7 | C6 | H6 | 120.4° | 120.3° |
| C8 | C7 | C6 | H7 | 120.4° | 120.3° |
| C8 | C7 | C6 | H4 | 164.6° | 167.2° |
| C8 | C7 | C6 | H5 | 76.2° | 72.0° |
| C8 | C7 | H6 | H7 | 118.6° | 119.3° |
| C7 | C8 | C18 | H14 | 0.6° | 1.2° |
| C7 | C6 | H4 | H5 | 118.8° | 120.7° |
| C6 | C7 | H6 | H7 | 118.7° | 119.4° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 2.7° | 0.3° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H9 | 179.6° | 180.0° |
| C11 | C10 | C15 | H10 | 177.3° | 179.7° |
| C15 | C10 | C11 | C12 | 1.1° | 0.2° |
| C10 | C15 | C14 | H10 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 2.9° | 0.0° |
| C15 | C10 | C11 | H8 | 178.9° | 179.8° |
| C10 | C15 | C14 | H11 | 177.2° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C11 | C12 | C13 | S | 178.1° | 180.0° |
| C15 | C14 | C13 | C12 | 1.2° | 0.2° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | S | 179.8° | 180.0° |
| C12 | C13 | C14 | S | 178.5° | 179.8° |
| C12 | C13 | S | N1 | 30.2° | 90.0° |
| C12 | C13 | S | O1 | 150.4° | 156.4° |
| C12 | C13 | S | O2 | 87.3° | 23.5° |
| C13 | C12 | C11 | H8 | 179.5° | 180.0° |
| C12 | C13 | C14 | H11 | 178.8° | 179.7° |
| C14 | C13 | S | N1 | 148.2° | 89.8° |
| C14 | C13 | S | O1 | 28.0° | 23.8° |
| C14 | C13 | S | O2 | 94.3° | 156.7° |
| C14 | C13 | C12 | H9 | 179.6° | 179.7° |
| C13 | C14 | C15 | H10 | 177.2° | 180.0° |
| C13 | S | N1 | O1 | 114.6° | 113.6° |
| C13 | S | N1 | O2 | 115.5° | 113.6° |
| C13 | S | O1 | O2 | 116.6° | 123.0° |
| S | C13 | C12 | H9 | 1.9° | 0.1° |
| S | C13 | C14 | H11 | 0.2° | 0.1° |
| C13 | S | N1 | H12 | 180.0° | 150.1° |
| C13 | S | N1 | H13 | 60.0° | 30.0° |
| N1 | S | O1 | O2 | 127.1° | 122.9° |
| S | N1 | H12 | H13 | 120.0° | 179.9° |
| O1 | S | N1 | H12 | 65.4° | 36.5° |
| O1 | S | N1 | H13 | 54.6° | 143.6° |
| O2 | S | N1 | H12 | 64.5° | 96.4° |
| O2 | S | N1 | H13 | 175.5° | 83.6° |
| H4 | C6 | C7 | H6 | 75.0° | 72.5° |
| H4 | C6 | C7 | H7 | 44.1° | 46.9° |
| H5 | C6 | C7 | H6 | 44.2° | 48.3° |
| H5 | C6 | C7 | H7 | 163.4° | 167.7° |
| H8 | C11 | C12 | H9 | 0.5° | 0.1° |
| H10 | C15 | C14 | H11 | 2.8° | 0.0° |
