C6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C3 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C10 | C6 | sing | 1.52Å | 1.54Å | |
| C9 | S | sing | 1.81Å | 1.77Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.50Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | N | sing | 1.45Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.68Å | |
| N | C8 | doub | 1.28Å | 1.27Å | |
| C1 | C | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.33Å | |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C | N2 | sing | 1.40Å | 1.36Å | |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| O | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C13 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.79Å | |
| 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 | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | 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) |
| F | C3 | C2 | 118.9° | 120.0° |
| F | C3 | C4 | 120.7° | 120.0° |
| C9 | C10 | C6 | 113.3° | 109.0° |
| C10 | C9 | S | 108.9° | 107.8° |
| C10 | C9 | H10 | 109.6° | 109.8° |
| C10 | C9 | H11 | 109.6° | 109.8° |
| C9 | C10 | H12 | 108.5° | 109.5° |
| C9 | C10 | H13 | 108.5° | 109.5° |
| C10 | C6 | C7 | 108.1° | 108.8° |
| C10 | C6 | C4 | 108.2° | 108.9° |
| C10 | C6 | N | 113.2° | 112.7° |
| C6 | C10 | H12 | 108.5° | 109.5° |
| C6 | C10 | H13 | 108.5° | 109.5° |
| C9 | S | C8 | 109.8° | 99.7° |
| S | C9 | H10 | 109.6° | 109.8° |
| S | C9 | H11 | 109.6° | 109.8° |
| C7 | C6 | C4 | 111.4° | 108.8° |
| C7 | C6 | N | 104.8° | 108.8° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C3 | C4 | C6 | 122.7° | 119.9° |
| C3 | C4 | C5 | 116.5° | 120.1° |
| C2 | C1 | C | 120.9° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C4 | C6 | N | 111.2° | 108.8° |
| C6 | C4 | C5 | 120.9° | 120.0° |
| C6 | N | C8 | 127.5° | 128.5° |
| C4 | C5 | C | 122.0° | 120.0° |
| C4 | C5 | H3 | 119.0° | 120.0° |
| S | C8 | N | 122.2° | 124.0° |
| S | C8 | N1 | 119.3° | 118.0° |
| N | C8 | N1 | 118.5° | 118.0° |
| C1 | C | C5 | 120.5° | 119.9° |
| C1 | C | N2 | 123.8° | 120.0° |
| C | C1 | H1 | 119.6° | 120.0° |
| C8 | N1 | H7 | 120.0° | 120.0° |
| C8 | N1 | H8 | 120.0° | 120.0° |
| C5 | C | N2 | 115.8° | 120.1° |
| C | C5 | H3 | 119.0° | 120.0° |
| C | N2 | C11 | 130.0° | 120.1° |
| C | N2 | H9 | 115.0° | 120.0° |
| N2 | C11 | O | 125.0° | 120.0° |
| N2 | C11 | C12 | 116.2° | 120.0° |
| C11 | N2 | H9 | 115.0° | 120.0° |
| O | C11 | C12 | 118.9° | 120.0° |
| C11 | C12 | C16 | 121.8° | 119.7° |
| C11 | C12 | N3 | 117.7° | 119.7° |
| C16 | C12 | N3 | 120.5° | 120.6° |
| C12 | C16 | C15 | 118.1° | 119.1° |
| C12 | C16 | H16 | 121.0° | 120.5° |
| C12 | N3 | C13 | 122.4° | 121.7° |
| C16 | C15 | C14 | 119.7° | 118.5° |
| C16 | C15 | H15 | 120.2° | 120.8° |
| C15 | C16 | H16 | 121.0° | 120.4° |
| N3 | C13 | C14 | 119.4° | 120.9° |
| N3 | C13 | H14 | 120.3° | 119.6° |
| C15 | C14 | C13 | 120.0° | 119.3° |
| C15 | C14 | CL | 122.2° | 120.4° |
| C14 | C15 | H15 | 120.2° | 120.7° |
| C13 | C14 | CL | 117.9° | 120.4° |
| C14 | C13 | H14 | 120.3° | 119.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | N1 | H8 | 120.0° | 120.0° |
| H10 | C9 | H11 | 109.4° | 109.8° |
| H12 | C10 | H13 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C3 | C2 | C4 | 179.8° | 179.9° |
| F | C3 | C2 | C1 | 179.6° | 179.9° |
| F | C3 | C4 | C6 | 0.5° | 0.0° |
| F | C3 | C4 | C5 | 179.5° | 179.9° |
| F | C3 | C2 | H2 | 0.4° | 0.1° |
| C9 | C10 | C6 | H12 | 120.6° | 119.9° |
| C9 | C10 | C6 | H13 | 120.6° | 119.8° |
| C10 | C9 | S | H10 | 119.9° | 119.6° |
| C10 | C9 | S | H11 | 119.9° | 119.6° |
| C9 | C10 | C6 | C7 | 170.7° | 64.9° |
| C9 | C10 | C6 | C4 | 68.6° | 176.7° |
| C9 | C10 | C6 | N | 55.1° | 55.9° |
| C10 | C9 | S | C8 | 26.4° | 47.2° |
| C10 | C9 | H10 | H11 | 120.3° | 120.8° |
| C9 | C10 | H12 | H13 | 118.2° | 120.2° |
| C6 | C10 | C9 | S | 54.2° | 71.0° |
| C10 | C6 | C7 | C4 | 118.7° | 118.5° |
| C10 | C6 | C7 | N | 120.9° | 123.1° |
| C10 | C6 | C4 | C3 | 70.7° | 56.8° |
| C10 | C6 | C4 | N | 124.9° | 123.2° |
| C10 | C6 | C4 | C5 | 108.2° | 123.1° |
| C10 | C6 | N | C8 | 23.9° | 19.8° |
| C10 | C6 | C7 | H4 | 180.0° | 178.4° |
| C10 | C6 | C7 | H5 | 60.0° | 61.6° |
| C10 | C6 | C7 | H6 | 60.0° | 58.4° |
| C6 | C10 | C9 | H10 | 65.6° | 169.4° |
| C6 | C10 | C9 | H11 | 174.2° | 48.6° |
| C6 | C10 | H12 | H13 | 118.3° | 120.2° |
| C9 | S | C8 | N | 2.0° | 14.9° |
| C9 | S | C8 | N1 | 178.3° | 165.0° |
| S | C9 | H10 | H11 | 120.2° | 120.8° |
| S | C9 | C10 | H12 | 66.3° | 48.9° |
| S | C9 | C10 | H13 | 174.8° | 169.2° |
| C7 | C6 | C4 | C3 | 47.9° | 61.6° |
| C7 | C6 | C4 | N | 116.5° | 118.4° |
| C7 | C6 | C4 | C5 | 133.1° | 118.5° |
| C7 | C6 | N | C8 | 141.4° | 100.9° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | C6 | C10 | H12 | 50.1° | 175.2° |
| C7 | C6 | C10 | H13 | 68.8° | 54.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | C | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C4 | C6 | C5 | 179.0° | 179.9° |
| C3 | C4 | C6 | N | 164.4° | 180.0° |
| C3 | C4 | C5 | C | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.6° | 0.0° |
| C2 | C1 | C | N2 | 179.3° | 179.7° |
| C4 | C6 | N | C8 | 98.1° | 140.7° |
| C6 | C4 | C5 | C | 179.2° | 180.0° |
| C6 | C4 | C5 | H3 | 0.8° | 0.1° |
| C4 | C6 | C7 | H4 | 61.3° | 60.0° |
| C4 | C6 | C7 | H5 | 178.7° | 179.9° |
| C4 | C6 | C7 | H6 | 58.7° | 60.1° |
| C4 | C6 | C10 | H12 | 170.8° | 56.8° |
| C4 | C6 | C10 | H13 | 52.0° | 63.5° |
| N | C6 | C4 | C5 | 16.6° | 0.1° |
| C6 | N | C8 | S | 3.8° | 1.5° |
| C6 | N | C8 | N1 | 176.5° | 178.5° |
| N | C6 | C7 | H4 | 59.1° | 58.4° |
| N | C6 | C7 | H5 | 60.9° | 61.5° |
| N | C6 | C7 | H6 | 179.1° | 178.5° |
| N | C6 | C10 | H12 | 65.5° | 64.0° |
| N | C6 | C10 | H13 | 175.7° | 175.7° |
| C4 | C5 | C | C1 | 0.5° | 0.1° |
| C4 | C5 | C | H3 | 180.0° | 180.0° |
| C4 | C5 | C | N2 | 179.3° | 179.7° |
| S | C8 | N | N1 | 179.7° | 180.0° |
| S | C8 | N1 | H7 | 0.0° | 0.0° |
| S | C8 | N1 | H8 | 180.0° | 180.0° |
| C8 | S | C9 | H10 | 93.5° | 166.8° |
| C8 | S | C9 | H11 | 146.4° | 72.4° |
| N | C8 | N1 | H7 | 179.7° | 179.9° |
| N | C8 | N1 | H8 | 0.2° | 0.0° |
| C1 | C | C5 | N2 | 178.8° | 179.7° |
| C1 | C | N2 | C11 | 15.5° | 35.1° |
| C | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C | C5 | H3 | 179.5° | 180.0° |
| C1 | C | N2 | H9 | 164.4° | 145.0° |
| C8 | N1 | H7 | H8 | 179.9° | 180.0° |
| C5 | C | N2 | C11 | 165.7° | 145.1° |
| C5 | C | C1 | H1 | 179.4° | 179.8° |
| C5 | C | N2 | H9 | 14.3° | 34.8° |
| C | N2 | C11 | H9 | 180.0° | 179.9° |
| C | N2 | C11 | O | 8.6° | 4.7° |
| C | N2 | C11 | C12 | 172.8° | 175.4° |
| N2 | C | C1 | H1 | 0.7° | 0.0° |
| N2 | C | C5 | H3 | 0.8° | 0.3° |
| N2 | C11 | O | C12 | 178.6° | 179.9° |
| N2 | C11 | C12 | C16 | 156.7° | 180.0° |
| N2 | C11 | C12 | N3 | 23.9° | 0.1° |
| O | C11 | C12 | C16 | 24.6° | 0.0° |
| O | C11 | C12 | N3 | 154.8° | 180.0° |
| O | C11 | N2 | H9 | 171.4° | 175.4° |
| C11 | C12 | C16 | N3 | 179.4° | 180.0° |
| C11 | C12 | C16 | C15 | 179.8° | 180.0° |
| C11 | C12 | N3 | C13 | 179.8° | 180.0° |
| C12 | C11 | N2 | H9 | 7.2° | 4.5° |
| C11 | C12 | C16 | H16 | 0.2° | 0.1° |
| C12 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C12 | N3 | C13 | 0.8° | 0.0° |
| C12 | C16 | C15 | C14 | 0.3° | 0.0° |
| C12 | C16 | C15 | H15 | 179.6° | 180.0° |
| N3 | C12 | C16 | C15 | 0.4° | 0.0° |
| C12 | N3 | C13 | C14 | 0.4° | 0.0° |
| C12 | N3 | C13 | H14 | 179.6° | 180.0° |
| N3 | C12 | C16 | H16 | 179.6° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C16 | C15 | C14 | CL | 179.3° | 180.0° |
| N3 | C13 | C14 | C15 | 0.4° | 0.0° |
| N3 | C13 | C14 | H14 | 180.0° | 179.9° |
| N3 | C13 | C14 | CL | 179.0° | 179.9° |
| C15 | C14 | C13 | CL | 178.5° | 179.9° |
| C15 | C14 | C13 | H14 | 179.6° | 179.9° |
| C14 | C15 | C16 | H16 | 179.6° | 179.9° |
| C13 | C14 | C15 | H15 | 179.2° | 180.0° |
| CL | C14 | C13 | H14 | 1.0° | 0.0° |
| CL | C14 | C15 | H15 | 0.7° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H4 | C7 | H5 | H6 | 120.0° | 120.1° |
| H10 | C9 | C10 | H12 | 173.8° | 70.8° |
| H10 | C9 | C10 | H13 | 55.0° | 49.5° |
| H11 | C9 | C10 | H12 | 53.6° | 168.5° |
| H11 | C9 | C10 | H13 | 65.2° | 71.2° |
| H15 | C15 | C16 | H16 | 0.4° | 0.1° |
