R6L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | C1 | sing | 1.76Å | 1.76Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| C1 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | C4 | doub | 1.42Å | 1.42Å | Aromatic |
| N2 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C16 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C7 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.51Å | 1.56Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C15 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | O3 | sing | 1.43Å | 1.44Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O | 119.3° | 123.1° |
| O1 | S | C1 | 108.0° | 106.4° |
| O1 | S | N | 106.8° | 106.4° |
| O | S | C1 | 108.2° | 106.4° |
| O | S | N | 106.5° | 106.5° |
| C1 | S | N | 107.6° | 107.2° |
| S | C1 | C20 | 118.5° | 119.5° |
| S | C1 | C2 | 119.7° | 119.4° |
| S | N | C | 119.2° | 120.0° |
| S | N | H17 | 107.0° | 120.0° |
| C20 | C1 | C2 | 121.6° | 121.1° |
| C1 | C20 | C19 | 119.9° | 119.5° |
| C1 | C20 | H5 | 120.1° | 120.3° |
| C1 | C2 | C3 | 119.8° | 120.9° |
| C1 | C2 | H16 | 120.1° | 119.5° |
| C20 | C19 | C18 | 123.1° | 122.0° |
| C20 | C19 | C4 | 119.3° | 119.3° |
| C19 | C20 | H5 | 120.0° | 120.2° |
| C | N | H17 | 107.0° | 120.0° |
| N | C | H18 | 109.5° | 109.4° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.4° |
| C2 | C3 | C4 | 121.2° | 119.5° |
| C2 | C3 | H15 | 119.4° | 120.2° |
| C3 | C2 | H16 | 120.1° | 119.6° |
| C19 | C18 | N2 | 124.2° | 120.2° |
| C18 | C19 | C4 | 117.7° | 118.7° |
| C19 | C18 | H14 | 117.9° | 119.9° |
| C18 | N2 | C17 | 117.6° | 122.9° |
| N2 | C18 | H14 | 117.9° | 119.9° |
| C19 | C4 | C3 | 118.2° | 119.6° |
| C19 | C4 | C5 | 118.1° | 118.2° |
| N2 | C17 | C5 | 125.1° | 121.5° |
| N2 | C17 | H4 | 117.5° | 119.2° |
| C3 | C4 | C5 | 123.8° | 122.2° |
| C4 | C3 | H15 | 119.4° | 120.3° |
| C4 | C5 | C17 | 117.4° | 118.5° |
| C4 | C5 | N1 | 118.8° | 120.8° |
| C17 | C5 | N1 | 123.6° | 120.7° |
| C5 | C17 | H4 | 117.5° | 119.2° |
| C5 | N1 | C6 | 125.8° | 120.0° |
| C5 | N1 | H1 | 117.1° | 120.0° |
| N1 | C6 | C7 | 115.9° | 120.0° |
| N1 | C6 | O2 | 123.4° | 120.0° |
| C6 | N1 | H1 | 117.1° | 120.0° |
| C16 | O4 | C7 | 117.1° | 114.0° |
| O4 | C16 | H11 | 109.5° | 109.5° |
| O4 | C16 | H12 | 109.5° | 109.5° |
| O4 | C16 | H13 | 109.5° | 109.5° |
| O4 | C7 | C6 | 101.2° | 109.4° |
| O4 | C7 | C8 | 116.5° | 109.4° |
| O4 | C7 | C15 | 110.6° | 109.4° |
| C7 | C6 | O2 | 120.7° | 120.0° |
| C6 | C7 | C8 | 102.5° | 109.4° |
| C6 | C7 | C15 | 110.7° | 109.5° |
| C8 | C7 | C15 | 114.1° | 109.7° |
| C7 | C8 | C9 | 112.5° | 108.3° |
| C7 | C8 | H2 | 108.7° | 109.8° |
| C7 | C8 | H3 | 108.7° | 109.7° |
| C7 | C15 | C14 | 121.1° | 118.8° |
| C7 | C15 | C10 | 120.3° | 121.4° |
| C8 | C9 | O3 | 112.2° | 108.4° |
| C9 | C8 | H2 | 108.7° | 109.7° |
| C9 | C8 | H3 | 108.7° | 109.7° |
| C8 | C9 | H9 | 108.8° | 109.7° |
| C8 | C9 | H10 | 108.8° | 109.7° |
| C15 | C14 | C13 | 119.2° | 120.3° |
| C14 | C15 | C10 | 118.5° | 119.9° |
| C15 | C14 | H8 | 120.4° | 119.8° |
| C14 | C13 | CL | 118.8° | 120.1° |
| C14 | C13 | C12 | 122.0° | 119.9° |
| C13 | C14 | H8 | 120.4° | 119.8° |
| C15 | C10 | O3 | 122.5° | 121.8° |
| C15 | C10 | C11 | 121.7° | 119.7° |
| C9 | O3 | C10 | 113.4° | 117.9° |
| O3 | C9 | H9 | 108.8° | 109.6° |
| O3 | C9 | H10 | 108.7° | 109.7° |
| CL | C13 | C12 | 119.2° | 120.0° |
| C13 | C12 | C11 | 119.4° | 119.9° |
| C13 | C12 | H6 | 120.3° | 120.0° |
| O3 | C10 | C11 | 115.7° | 118.5° |
| C10 | C11 | C12 | 119.1° | 120.2° |
| C10 | C11 | H7 | 120.4° | 119.9° |
| C11 | C12 | H6 | 120.3° | 120.1° |
| C12 | C11 | H7 | 120.5° | 119.9° |
| H2 | C8 | H3 | 109.5° | 109.8° |
| H9 | C9 | H10 | 109.5° | 109.7° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H18 | C | H19 | 109.4° | 109.5° |
| H18 | C | H20 | 109.5° | 109.4° |
| H19 | C | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O | C1 | 123.8° | 122.9° |
| O1 | S | O | N | 120.8° | 123.0° |
| O1 | S | C1 | N | 115.0° | 113.5° |
| O1 | S | C1 | C20 | 121.0° | 23.5° |
| O1 | S | C1 | C2 | 55.4° | 156.1° |
| O1 | S | N | C | 175.1° | 178.6° |
| O1 | S | N | H17 | 53.7° | 1.5° |
| O | S | C1 | N | 114.7° | 113.6° |
| O | S | C1 | C20 | 9.4° | 156.4° |
| O | S | C1 | C2 | 174.2° | 23.2° |
| O | S | N | C | 46.6° | 48.5° |
| O | S | N | H17 | 74.8° | 131.4° |
| S | C1 | C20 | C2 | 176.3° | 179.6° |
| S | C1 | C20 | C19 | 174.2° | 180.0° |
| C1 | S | N | C | 69.2° | 65.1° |
| S | C1 | C2 | C3 | 174.9° | 180.0° |
| S | C1 | C20 | H5 | 5.9° | 0.0° |
| S | C1 | C2 | H16 | 5.2° | 0.1° |
| C1 | S | N | H17 | 169.4° | 115.0° |
| N | S | C1 | C20 | 124.1° | 90.0° |
| N | S | C1 | C2 | 59.6° | 90.4° |
| S | N | C | H17 | 121.4° | 179.9° |
| S | N | C | H18 | 180.0° | 60.1° |
| S | N | C | H19 | 60.0° | 59.9° |
| S | N | C | H20 | 60.0° | 180.0° |
| C1 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C1 | C2 | C3 | 1.4° | 0.3° |
| C1 | C20 | C19 | C18 | 177.1° | 180.0° |
| C1 | C20 | C19 | C4 | 1.4° | 0.1° |
| C20 | C1 | C2 | H16 | 178.6° | 179.7° |
| C2 | C1 | C20 | C19 | 2.1° | 0.4° |
| C1 | C2 | C3 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C20 | H5 | 177.8° | 179.7° |
| C1 | C2 | C3 | H15 | 180.0° | 179.9° |
| C20 | C19 | C18 | C4 | 178.5° | 179.9° |
| C20 | C19 | C18 | N2 | 178.2° | 180.0° |
| C20 | C19 | C4 | C3 | 0.0° | 0.2° |
| C20 | C19 | C4 | C5 | 179.1° | 180.0° |
| C20 | C19 | C18 | H14 | 1.8° | 0.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C | H18 | H20 | 120.0° | 119.9° |
| N | C | H19 | H20 | 120.0° | 120.1° |
| C2 | C3 | C4 | C19 | 0.7° | 0.2° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C19 | C18 | N2 | H14 | 180.0° | 180.0° |
| C19 | C18 | N2 | C17 | 0.4° | 0.0° |
| C18 | C19 | C4 | C3 | 178.6° | 179.7° |
| C18 | C19 | C4 | C5 | 0.5° | 0.1° |
| C18 | C19 | C20 | H5 | 2.9° | 0.0° |
| N2 | C18 | C19 | C4 | 0.4° | 0.1° |
| C18 | N2 | C17 | C5 | 0.5° | 0.0° |
| C18 | N2 | C17 | H4 | 179.4° | 180.0° |
| C19 | C4 | C3 | C5 | 179.0° | 179.8° |
| C19 | C4 | C5 | C17 | 1.3° | 0.1° |
| C19 | C4 | C5 | N1 | 173.4° | 180.0° |
| C4 | C19 | C20 | H5 | 178.6° | 179.9° |
| C4 | C19 | C18 | H14 | 179.7° | 179.9° |
| C19 | C4 | C3 | H15 | 179.3° | 179.8° |
| N2 | C17 | C5 | C4 | 1.4° | 0.0° |
| N2 | C17 | C5 | H4 | 180.0° | 180.0° |
| N2 | C17 | C5 | N1 | 173.1° | 179.9° |
| C17 | N2 | C18 | H14 | 179.7° | 180.0° |
| C3 | C4 | C5 | C17 | 177.7° | 179.7° |
| C3 | C4 | C5 | N1 | 7.6° | 0.2° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C4 | C5 | C17 | N1 | 174.4° | 179.9° |
| C4 | C5 | N1 | C6 | 102.2° | 159.8° |
| C4 | C5 | N1 | H1 | 77.8° | 19.9° |
| C4 | C5 | C17 | H4 | 178.6° | 180.0° |
| C5 | C4 | C3 | H15 | 1.7° | 0.0° |
| C17 | C5 | N1 | C6 | 72.1° | 20.1° |
| C17 | C5 | N1 | H1 | 107.9° | 160.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 178.9° | 178.2° |
| C5 | N1 | C6 | O2 | 0.9° | 1.7° |
| N1 | C5 | C17 | H4 | 7.0° | 0.0° |
| N1 | C6 | C7 | O4 | 30.4° | 37.8° |
| N1 | C6 | C7 | O2 | 178.0° | 180.0° |
| N1 | C6 | C7 | C8 | 90.3° | 157.7° |
| N1 | C6 | C7 | C15 | 147.7° | 82.0° |
| C16 | O4 | C7 | C6 | 168.1° | 59.4° |
| C16 | O4 | C7 | C8 | 57.9° | 60.5° |
| C16 | O4 | C7 | C15 | 74.5° | 179.3° |
| O4 | C16 | H11 | H12 | 120.0° | 120.0° |
| O4 | C16 | H11 | H13 | 120.0° | 120.0° |
| O4 | C16 | H12 | H13 | 120.0° | 120.0° |
| O4 | C7 | C6 | C8 | 120.6° | 119.9° |
| O4 | C7 | C6 | C15 | 117.3° | 119.8° |
| O4 | C7 | C6 | O2 | 151.6° | 142.1° |
| O4 | C7 | C8 | C15 | 130.7° | 120.0° |
| O4 | C7 | C8 | C9 | 110.7° | 168.3° |
| O4 | C7 | C15 | C14 | 42.1° | 42.3° |
| O4 | C7 | C15 | C10 | 138.4° | 137.9° |
| O4 | C7 | C8 | H2 | 128.9° | 72.0° |
| O4 | C7 | C8 | H3 | 9.8° | 48.6° |
| C7 | O4 | C16 | H11 | 180.0° | 62.5° |
| C7 | O4 | C16 | H12 | 60.0° | 57.5° |
| C7 | O4 | C16 | H13 | 60.0° | 177.5° |
| C6 | C7 | C8 | C15 | 119.8° | 120.1° |
| C6 | C7 | C8 | C9 | 139.8° | 71.8° |
| C6 | C7 | C15 | C14 | 69.3° | 77.6° |
| C6 | C7 | C15 | C10 | 110.3° | 102.2° |
| C7 | C6 | N1 | H1 | 1.1° | 1.5° |
| C6 | C7 | C8 | H2 | 19.4° | 47.9° |
| C6 | C7 | C8 | H3 | 99.7° | 168.5° |
| O2 | C6 | C7 | C8 | 87.8° | 22.2° |
| O2 | C6 | C7 | C15 | 34.3° | 98.0° |
| O2 | C6 | N1 | H1 | 179.1° | 178.5° |
| C7 | C8 | C9 | H2 | 120.5° | 119.8° |
| C7 | C8 | C9 | H3 | 120.5° | 119.6° |
| C8 | C7 | C15 | C14 | 175.7° | 162.3° |
| C8 | C7 | C15 | C10 | 4.8° | 17.9° |
| C7 | C8 | C9 | O3 | 50.9° | 64.7° |
| C7 | C8 | H2 | H3 | 118.6° | 120.6° |
| C7 | C8 | C9 | H9 | 171.3° | 55.0° |
| C7 | C8 | C9 | H10 | 69.5° | 175.6° |
| C15 | C7 | C8 | C9 | 20.1° | 48.3° |
| C7 | C15 | C14 | C10 | 179.6° | 179.8° |
| C7 | C15 | C14 | C13 | 178.3° | 179.8° |
| C7 | C15 | C10 | O3 | 0.2° | 0.4° |
| C7 | C15 | C10 | C11 | 179.3° | 179.7° |
| C15 | C7 | C8 | H2 | 100.4° | 168.0° |
| C15 | C7 | C8 | H3 | 140.5° | 71.3° |
| C7 | C15 | C14 | H8 | 1.7° | 0.3° |
| C8 | C9 | O3 | H9 | 120.4° | 119.7° |
| C8 | C9 | O3 | H10 | 120.4° | 119.8° |
| C8 | C9 | O3 | C10 | 57.2° | 49.1° |
| C9 | C8 | H2 | H3 | 118.6° | 120.6° |
| C8 | C9 | H9 | H10 | 118.8° | 120.6° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | CL | 176.3° | 179.9° |
| C15 | C14 | C13 | C12 | 1.1° | 0.1° |
| C14 | C15 | C10 | O3 | 179.3° | 179.8° |
| C14 | C15 | C10 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | C10 | 1.2° | 0.0° |
| C14 | C13 | CL | C12 | 177.5° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C15 | C10 | O3 | C9 | 31.8° | 17.1° |
| C15 | C10 | O3 | C11 | 179.1° | 179.9° |
| C15 | C10 | C11 | C12 | 0.9° | 0.1° |
| C15 | C10 | C11 | H7 | 179.1° | 179.9° |
| C10 | C15 | C14 | H8 | 178.7° | 179.9° |
| C9 | O3 | C10 | C11 | 149.1° | 163.1° |
| O3 | C9 | C8 | H2 | 69.5° | 175.5° |
| O3 | C9 | C8 | H3 | 171.4° | 54.9° |
| O3 | C9 | H9 | H10 | 118.7° | 120.5° |
| CL | C13 | C12 | C11 | 177.5° | 180.0° |
| CL | C13 | C12 | H6 | 2.6° | 0.1° |
| CL | C13 | C14 | H8 | 3.7° | 0.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 179.0° | 180.0° |
| C12 | C13 | C14 | H8 | 178.9° | 180.0° |
| O3 | C10 | C11 | C12 | 178.3° | 179.8° |
| O3 | C10 | C11 | H7 | 1.8° | 0.2° |
| C10 | O3 | C9 | H9 | 177.6° | 70.7° |
| C10 | O3 | C9 | H10 | 63.2° | 168.8° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | H6 | 179.0° | 180.0° |
| H2 | C8 | C9 | H9 | 50.9° | 64.8° |
| H2 | C8 | C9 | H10 | 170.1° | 55.8° |
| H3 | C8 | C9 | H9 | 68.2° | 174.6° |
| H3 | C8 | C9 | H10 | 51.0° | 64.8° |
| H6 | C12 | C11 | H7 | 1.0° | 0.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H15 | C3 | C2 | H16 | 0.0° | 0.0° |
| H17 | N | C | H18 | 58.6° | 120.0° |
| H17 | N | C | H19 | 178.6° | 120.0° |
| H17 | N | C | H20 | 61.4° | 0.1° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
