C6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C7 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| F | C3 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.52Å | 1.56Å | |
| C8 | S | sing | 1.81Å | 1.79Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.51Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C4 | sing | 1.51Å | 1.54Å | |
| C6 | N | sing | 1.45Å | 1.48Å | |
| S | C9 | sing | 1.76Å | 1.68Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.41Å | Aromatic |
| N | C9 | doub | 1.28Å | 1.28Å | |
| C9 | N1 | sing | 1.38Å | 1.33Å | |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C | N2 | sing | 1.40Å | 1.37Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | |
| O | C10 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.48Å | 1.51Å | |
| C11 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C13 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | O1 | sing | 1.35Å | 1.37Å | |
| O1 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | F1 | sing | 1.40Å | 1.37Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C20 | C21 | H18 | 120.0° | 120.0° |
| C21 | C20 | H19 | 120.0° | 120.0° |
| C21 | C22 | C16 | 121.1° | 120.0° |
| C21 | C22 | H17 | 119.5° | 120.0° |
| C22 | C21 | H18 | 119.9° | 120.0° |
| C20 | C19 | C18 | 119.6° | 120.0° |
| C19 | C20 | H19 | 120.0° | 120.0° |
| C20 | C19 | H20 | 120.2° | 120.1° |
| C22 | C16 | C18 | 117.9° | 120.0° |
| C22 | C16 | C7 | 118.1° | 120.0° |
| C16 | C22 | H17 | 119.5° | 120.1° |
| C18 | C16 | C7 | 124.0° | 120.0° |
| C16 | C18 | C19 | 121.3° | 120.0° |
| C16 | C18 | H21 | 119.3° | 120.0° |
| C16 | C7 | C8 | 113.3° | 109.6° |
| C16 | C7 | C6 | 113.3° | 109.5° |
| C16 | C7 | H4 | 105.8° | 109.6° |
| C18 | C19 | H20 | 120.2° | 119.9° |
| C19 | C18 | H21 | 119.3° | 120.0° |
| F | C3 | C2 | 119.4° | 120.0° |
| F | C3 | C4 | 120.4° | 119.9° |
| C8 | C7 | C6 | 112.7° | 109.0° |
| C7 | C8 | S | 113.1° | 107.9° |
| C8 | C7 | H4 | 105.4° | 109.6° |
| C7 | C8 | H8 | 108.6° | 109.8° |
| C7 | C8 | H9 | 108.6° | 109.8° |
| C7 | C6 | C15 | 111.4° | 108.7° |
| C7 | C6 | C4 | 111.2° | 108.8° |
| C7 | C6 | N | 111.1° | 112.7° |
| C6 | C7 | H4 | 105.3° | 109.5° |
| C8 | S | C9 | 109.2° | 99.7° |
| S | C8 | H8 | 108.6° | 109.8° |
| S | C8 | H9 | 108.6° | 109.8° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C3 | C4 | C6 | 122.6° | 120.0° |
| C3 | C4 | C5 | 116.0° | 120.0° |
| C2 | C1 | C | 121.4° | 120.0° |
| C2 | C1 | H1 | 119.3° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C15 | C6 | C4 | 106.0° | 108.8° |
| C15 | C6 | N | 106.0° | 108.9° |
| C6 | C15 | H12 | 109.5° | 109.5° |
| C6 | C15 | H13 | 109.5° | 109.5° |
| C6 | C15 | H14 | 109.5° | 109.5° |
| C4 | C6 | N | 110.8° | 108.9° |
| C6 | C4 | C5 | 121.4° | 120.0° |
| C6 | N | C9 | 127.2° | 128.6° |
| S | C9 | N | 121.8° | 124.0° |
| S | C9 | N1 | 119.7° | 118.0° |
| C4 | C5 | C | 122.8° | 119.9° |
| C4 | C5 | H3 | 118.6° | 120.0° |
| C1 | C | C5 | 119.7° | 119.9° |
| C1 | C | N2 | 124.4° | 120.1° |
| C | C1 | H1 | 119.3° | 120.0° |
| N | C9 | N1 | 118.5° | 118.0° |
| C9 | N1 | H5 | 120.0° | 120.0° |
| C9 | N1 | H6 | 120.0° | 120.0° |
| C5 | C | N2 | 115.9° | 120.0° |
| C | C5 | H3 | 118.6° | 120.0° |
| C | N2 | C10 | 130.1° | 120.0° |
| C | N2 | H7 | 115.0° | 120.0° |
| N2 | C10 | O | 124.3° | 120.0° |
| N2 | C10 | C11 | 118.2° | 120.0° |
| C10 | N2 | H7 | 114.9° | 120.0° |
| O | C10 | C11 | 117.6° | 120.0° |
| C10 | C11 | C14 | 120.6° | 120.0° |
| C10 | C11 | N3 | 120.7° | 120.0° |
| C14 | C11 | N3 | 118.8° | 119.9° |
| C11 | C14 | N4 | 118.9° | 120.0° |
| C11 | C14 | H11 | 120.5° | 120.0° |
| C11 | N3 | C12 | 122.3° | 120.0° |
| C14 | N4 | C13 | 122.1° | 120.0° |
| N4 | C14 | H11 | 120.5° | 120.0° |
| N3 | C12 | C13 | 118.9° | 120.1° |
| N3 | C12 | H10 | 120.6° | 120.0° |
| N4 | C13 | C12 | 119.0° | 120.0° |
| N4 | C13 | O1 | 121.7° | 120.0° |
| C12 | C13 | O1 | 119.3° | 120.0° |
| C13 | C12 | H10 | 120.6° | 120.0° |
| C13 | O1 | C17 | 122.9° | 117.0° |
| O1 | C17 | F1 | 109.9° | 109.5° |
| O1 | C17 | H15 | 109.4° | 109.5° |
| O1 | C17 | H16 | 109.4° | 109.5° |
| F1 | C17 | H15 | 109.4° | 109.5° |
| F1 | C17 | H16 | 109.3° | 109.5° |
| H5 | N1 | H6 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.4° | 109.8° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.4° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H18 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | C16 | 0.1° | 0.1° |
| C21 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C21 | C20 | C19 | H20 | 179.4° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C21 | C22 | C16 | H17 | 180.0° | 179.9° |
| C21 | C22 | C16 | C18 | 0.7° | 0.1° |
| C21 | C22 | C16 | C7 | 178.8° | 179.7° |
| C22 | C21 | C20 | H19 | 179.4° | 179.9° |
| C20 | C19 | C18 | C16 | 0.0° | 0.0° |
| C20 | C19 | C18 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H18 | 179.4° | 179.9° |
| C20 | C19 | C18 | H21 | 180.0° | 179.7° |
| C22 | C16 | C18 | C7 | 178.0° | 179.6° |
| C22 | C16 | C18 | C19 | 0.7° | 0.0° |
| C22 | C16 | C7 | C8 | 123.6° | 40.6° |
| C22 | C16 | C7 | C6 | 106.3° | 78.9° |
| C22 | C16 | C7 | H4 | 8.6° | 160.9° |
| C16 | C22 | C21 | H18 | 180.0° | 179.9° |
| C22 | C16 | C18 | H21 | 179.3° | 179.7° |
| C16 | C18 | C19 | H21 | 180.0° | 179.7° |
| C18 | C16 | C7 | C8 | 58.4° | 139.0° |
| C18 | C16 | C7 | C6 | 71.7° | 101.4° |
| C18 | C16 | C7 | H4 | 173.4° | 18.7° |
| C18 | C16 | C22 | H17 | 179.4° | 180.0° |
| C16 | C18 | C19 | H20 | 179.9° | 180.0° |
| C7 | C16 | C18 | C19 | 178.7° | 179.7° |
| C16 | C7 | C8 | C6 | 130.4° | 119.9° |
| C16 | C7 | C8 | H4 | 115.2° | 120.3° |
| C16 | C7 | C6 | H4 | 115.2° | 120.2° |
| C16 | C7 | C8 | S | 88.1° | 169.2° |
| C16 | C7 | C6 | C15 | 46.2° | 55.0° |
| C16 | C7 | C6 | C4 | 164.3° | 63.4° |
| C16 | C7 | C6 | N | 71.7° | 175.8° |
| C16 | C7 | C8 | H8 | 151.4° | 49.5° |
| C16 | C7 | C8 | H9 | 32.5° | 71.3° |
| C7 | C16 | C22 | H17 | 1.2° | 0.4° |
| C7 | C16 | C18 | H21 | 1.3° | 0.0° |
| C18 | C19 | C20 | H19 | 179.4° | 179.9° |
| F | C3 | C2 | C4 | 179.8° | 180.0° |
| F | C3 | C2 | C1 | 179.9° | 179.9° |
| F | C3 | C4 | C6 | 0.2° | 0.1° |
| F | C3 | C4 | C5 | 179.8° | 179.9° |
| F | C3 | C2 | H2 | 0.2° | 0.0° |
| C8 | C7 | C6 | H4 | 114.4° | 119.9° |
| C7 | C8 | S | H8 | 120.5° | 119.6° |
| C7 | C8 | S | H9 | 120.6° | 119.6° |
| C8 | C7 | C6 | C15 | 176.6° | 64.9° |
| C8 | C7 | C6 | C4 | 65.3° | 176.7° |
| C8 | C7 | C6 | N | 58.6° | 55.9° |
| C7 | C8 | S | C9 | 8.1° | 47.3° |
| C7 | C8 | H8 | H9 | 118.4° | 120.8° |
| C6 | C7 | C8 | S | 42.3° | 71.0° |
| C7 | C6 | C4 | C3 | 61.0° | 59.8° |
| C7 | C6 | C15 | C4 | 121.2° | 118.4° |
| C7 | C6 | C15 | N | 121.0° | 123.1° |
| C7 | C6 | C4 | N | 124.1° | 123.2° |
| C7 | C6 | C4 | C5 | 119.0° | 120.3° |
| C7 | C6 | N | C9 | 39.3° | 19.9° |
| C6 | C7 | C8 | H8 | 78.2° | 169.4° |
| C6 | C7 | C8 | H9 | 162.9° | 48.6° |
| C7 | C6 | C15 | H12 | 180.0° | 175.5° |
| C7 | C6 | C15 | H13 | 60.0° | 55.5° |
| C7 | C6 | C15 | H14 | 60.0° | 64.5° |
| C8 | S | C9 | N | 13.6° | 15.0° |
| C8 | S | C9 | N1 | 166.0° | 165.1° |
| S | C8 | C7 | H4 | 156.7° | 48.8° |
| S | C8 | H8 | H9 | 118.4° | 120.8° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | C | 0.0° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | C6 | C15 | 60.3° | 178.1° |
| C3 | C4 | C6 | C5 | 180.0° | 179.9° |
| C3 | C4 | C6 | N | 174.9° | 63.4° |
| C3 | C4 | C5 | C | 0.1° | 0.1° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.3° | 0.0° |
| C2 | C1 | C | N2 | 179.4° | 179.7° |
| C15 | C6 | C4 | N | 114.6° | 118.5° |
| C15 | C6 | C4 | C5 | 119.8° | 2.0° |
| C15 | C6 | N | C9 | 160.5° | 100.8° |
| C15 | C6 | C7 | H4 | 69.0° | 175.2° |
| C6 | C15 | H12 | H13 | 120.0° | 120.0° |
| C6 | C15 | H12 | H14 | 120.0° | 120.0° |
| C6 | C15 | H13 | H14 | 120.0° | 120.0° |
| C4 | C6 | N | C9 | 84.9° | 140.7° |
| C6 | C4 | C5 | C | 179.9° | 179.9° |
| C6 | C4 | C5 | H3 | 0.1° | 0.2° |
| C4 | C6 | C7 | H4 | 49.1° | 56.8° |
| C4 | C6 | C15 | H12 | 58.8° | 66.1° |
| C4 | C6 | C15 | H13 | 178.8° | 173.9° |
| C4 | C6 | C15 | H14 | 61.2° | 53.9° |
| C6 | N | C9 | S | 2.1° | 1.6° |
| N | C6 | C4 | C5 | 5.2° | 116.5° |
| C6 | N | C9 | N1 | 178.3° | 178.5° |
| N | C6 | C7 | H4 | 173.0° | 64.0° |
| N | C6 | C15 | H12 | 59.0° | 52.4° |
| N | C6 | C15 | H13 | 61.0° | 67.6° |
| N | C6 | C15 | H14 | 179.0° | 172.4° |
| S | C9 | N | N1 | 179.6° | 180.0° |
| S | C9 | N1 | H5 | 0.0° | 179.9° |
| S | C9 | N1 | H6 | 180.0° | 0.0° |
| C9 | S | C8 | H8 | 112.5° | 166.9° |
| C9 | S | C8 | H9 | 128.6° | 72.3° |
| C4 | C5 | C | C1 | 0.2° | 0.1° |
| C4 | C5 | C | H3 | 180.0° | 179.9° |
| C4 | C5 | C | N2 | 179.4° | 179.7° |
| C1 | C | C5 | N2 | 179.2° | 179.8° |
| C1 | C | N2 | C10 | 6.6° | 35.2° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C | C5 | H3 | 179.8° | 180.0° |
| C1 | C | N2 | H7 | 173.4° | 144.7° |
| N | C9 | N1 | H5 | 179.6° | 0.1° |
| N | C9 | N1 | H6 | 0.4° | 180.0° |
| C9 | N1 | H5 | H6 | 180.0° | 179.9° |
| C5 | C | N2 | C10 | 174.2° | 145.1° |
| C5 | C | C1 | H1 | 179.7° | 179.7° |
| C5 | C | N2 | H7 | 5.8° | 35.0° |
| C | N2 | C10 | H7 | 180.0° | 179.9° |
| C | N2 | C10 | O | 4.3° | 4.6° |
| C | N2 | C10 | C11 | 175.6° | 175.4° |
| N2 | C | C1 | H1 | 0.5° | 0.0° |
| N2 | C | C5 | H3 | 0.6° | 0.2° |
| N2 | C10 | O | C11 | 179.9° | 179.9° |
| N2 | C10 | C11 | C14 | 163.7° | 180.0° |
| N2 | C10 | C11 | N3 | 16.5° | 0.0° |
| O | C10 | C11 | C14 | 16.2° | 0.0° |
| O | C10 | C11 | N3 | 163.6° | 179.9° |
| O | C10 | N2 | H7 | 175.6° | 175.3° |
| C10 | C11 | C14 | N3 | 179.7° | 180.0° |
| C10 | C11 | C14 | N4 | 179.9° | 180.0° |
| C10 | C11 | N3 | C12 | 179.8° | 180.0° |
| C11 | C10 | N2 | H7 | 4.5° | 4.7° |
| C10 | C11 | C14 | H11 | 0.1° | 0.0° |
| C11 | C14 | N4 | H11 | 180.0° | 179.9° |
| C14 | C11 | N3 | C12 | 0.5° | 0.0° |
| C11 | C14 | N4 | C13 | 0.4° | 0.0° |
| N3 | C11 | C14 | N4 | 0.1° | 0.0° |
| C11 | N3 | C12 | C13 | 0.4° | 0.0° |
| C11 | N3 | C12 | H10 | 179.6° | 180.0° |
| N3 | C11 | C14 | H11 | 179.9° | 180.0° |
| C14 | N4 | C13 | C12 | 0.5° | 0.0° |
| C14 | N4 | C13 | O1 | 179.8° | 179.9° |
| N3 | C12 | C13 | N4 | 0.1° | 0.0° |
| N3 | C12 | C13 | H10 | 180.0° | 180.0° |
| N3 | C12 | C13 | O1 | 179.5° | 179.9° |
| N4 | C13 | C12 | O1 | 179.3° | 180.0° |
| N4 | C13 | O1 | C17 | 8.5° | 0.0° |
| N4 | C13 | C12 | H10 | 179.8° | 180.0° |
| C13 | N4 | C14 | H11 | 179.6° | 180.0° |
| C12 | C13 | O1 | C17 | 170.8° | 180.0° |
| C13 | O1 | C17 | F1 | 77.1° | 75.0° |
| O1 | C13 | C12 | H10 | 0.5° | 0.1° |
| C13 | O1 | C17 | H15 | 43.0° | 165.0° |
| C13 | O1 | C17 | H16 | 162.9° | 45.1° |
| O1 | C17 | F1 | H15 | 120.1° | 120.0° |
| O1 | C17 | F1 | H16 | 120.1° | 120.0° |
| O1 | C17 | H15 | H16 | 119.8° | 120.0° |
| F1 | C17 | H15 | H16 | 119.8° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H4 | C7 | C8 | H8 | 36.1° | 70.8° |
| H4 | C7 | C8 | H9 | 82.8° | 168.4° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
| H17 | C22 | C21 | H18 | 0.0° | 0.0° |
| H18 | C21 | C20 | H19 | 0.6° | 0.1° |
| H19 | C20 | C19 | H20 | 0.5° | 0.1° |
| H20 | C19 | C18 | H21 | 0.1° | 0.3° |
