CJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C4 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.41Å | Aromatic |
| N4 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.45Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.69Å | |
| C8 | N | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N | C | sing | 1.46Å | 1.48Å | |
| S | C10 | sing | 1.81Å | 1.76Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C4 | C5 | 120.5° | 119.9° |
| F | C4 | C3 | 119.7° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C4 | C5 | C6 | 117.6° | 119.8° |
| C4 | C5 | H1 | 121.2° | 120.1° |
| C4 | C3 | C2 | 121.1° | 120.5° |
| C4 | C3 | H2 | 119.4° | 119.7° |
| C5 | C6 | C7 | 129.1° | 133.6° |
| C5 | C6 | C1 | 124.0° | 120.0° |
| C6 | C5 | H1 | 121.2° | 120.1° |
| N3 | N4 | C7 | 116.8° | 120.1° |
| N4 | N3 | C9 | 120.2° | 121.6° |
| N4 | C7 | C6 | 129.7° | 134.2° |
| N4 | C7 | C8 | 123.0° | 119.4° |
| C3 | C2 | C1 | 119.5° | 120.1° |
| C2 | C3 | H2 | 119.4° | 119.8° |
| C3 | C2 | H3 | 120.3° | 120.0° |
| C7 | C6 | C1 | 106.9° | 106.4° |
| C6 | C7 | C8 | 107.3° | 106.4° |
| C6 | C1 | C2 | 118.0° | 119.4° |
| C6 | C1 | N | 106.7° | 108.4° |
| N3 | C9 | N1 | 120.9° | 121.2° |
| N3 | C9 | S | 119.8° | 119.4° |
| C7 | C8 | N | 107.0° | 108.5° |
| C7 | C8 | N1 | 118.9° | 118.4° |
| C2 | C1 | N | 135.3° | 132.2° |
| C1 | C2 | H3 | 120.2° | 119.9° |
| C1 | N | C8 | 112.1° | 110.4° |
| C1 | N | C | 125.6° | 124.8° |
| N1 | C9 | S | 119.3° | 119.4° |
| C9 | N1 | C8 | 120.2° | 119.3° |
| C9 | S | C10 | 109.3° | 100.0° |
| N | C8 | N1 | 134.1° | 133.1° |
| C8 | N | C | 122.3° | 124.8° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| S | C10 | C11 | 111.1° | 109.4° |
| S | C10 | H8 | 109.1° | 109.4° |
| S | C10 | H9 | 109.1° | 109.5° |
| C10 | C11 | N2 | 105.8° | 109.4° |
| C11 | C10 | H8 | 109.1° | 109.5° |
| C11 | C10 | H9 | 109.1° | 109.5° |
| C10 | C11 | H10 | 110.4° | 109.5° |
| C10 | C11 | H11 | 110.4° | 109.5° |
| C11 | N2 | C12 | 112.5° | 111.0° |
| C11 | N2 | C16 | 113.0° | 111.0° |
| N2 | C11 | H10 | 110.4° | 109.4° |
| N2 | C11 | H11 | 110.4° | 109.5° |
| C12 | N2 | C16 | 110.7° | 111.2° |
| N2 | C12 | C13 | 107.8° | 109.5° |
| N2 | C12 | H12 | 109.9° | 109.5° |
| N2 | C12 | H13 | 109.9° | 109.5° |
| N2 | C16 | C15 | 109.2° | 109.5° |
| N2 | C16 | H20 | 109.6° | 109.4° |
| N2 | C16 | H21 | 109.5° | 109.4° |
| C12 | C13 | C14 | 111.4° | 109.3° |
| C13 | C12 | H12 | 109.9° | 109.4° |
| C13 | C12 | H13 | 109.9° | 109.5° |
| C12 | C13 | H14 | 109.0° | 109.5° |
| C12 | C13 | H15 | 109.0° | 109.5° |
| C16 | C15 | C14 | 112.6° | 109.3° |
| C16 | C15 | H18 | 108.7° | 109.5° |
| C16 | C15 | H19 | 108.7° | 109.6° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C13 | C14 | C15 | 113.5° | 109.2° |
| C14 | C13 | H14 | 109.0° | 109.5° |
| C14 | C13 | H15 | 109.0° | 109.5° |
| C13 | C14 | H16 | 108.4° | 109.5° |
| C13 | C14 | H17 | 108.5° | 109.5° |
| C15 | C14 | H16 | 108.4° | 109.5° |
| C15 | C14 | H17 | 108.4° | 109.5° |
| C14 | C15 | H18 | 108.7° | 109.5° |
| C14 | C15 | H19 | 108.7° | 109.5° |
| H5 | C | H6 | 109.4° | 109.4° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.5° | 109.6° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C4 | C5 | C3 | 179.9° | 179.9° |
| F | C4 | C5 | C6 | 179.7° | 179.9° |
| F | C4 | C3 | C2 | 180.0° | 180.0° |
| F | C4 | C5 | H1 | 0.4° | 0.3° |
| F | C4 | C3 | H2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | C7 | 179.5° | 179.7° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H1 | 179.5° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N4 | 1.1° | 0.1° |
| C5 | C6 | C7 | C1 | 179.1° | 179.8° |
| C5 | C6 | C7 | C8 | 179.4° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C1 | N | 179.4° | 179.9° |
| N3 | N4 | C7 | C6 | 179.8° | 180.0° |
| N3 | N4 | C7 | C8 | 0.4° | 0.0° |
| N4 | N3 | C9 | N1 | 0.2° | 0.0° |
| N4 | N3 | C9 | S | 180.0° | 179.9° |
| N4 | C7 | C6 | C8 | 179.5° | 180.0° |
| N4 | C7 | C6 | C1 | 179.8° | 179.7° |
| C7 | N4 | N3 | C9 | 0.3° | 0.0° |
| N4 | C7 | C8 | N | 179.8° | 179.9° |
| N4 | C7 | C8 | N1 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 179.7° | 179.9° |
| C7 | C6 | C1 | C2 | 179.5° | 179.8° |
| C7 | C6 | C1 | N | 0.3° | 0.2° |
| C6 | C7 | C8 | N | 0.2° | 0.1° |
| C6 | C7 | C8 | N1 | 179.8° | 179.9° |
| C7 | C6 | C5 | H1 | 0.4° | 0.1° |
| C1 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | C1 | C2 | N | 179.8° | 179.9° |
| C6 | C1 | N | C8 | 0.2° | 0.2° |
| C6 | C1 | N | C | 179.9° | 180.0° |
| C1 | C6 | C5 | H1 | 179.4° | 179.7° |
| C6 | C1 | C2 | H3 | 179.9° | 180.0° |
| N3 | C9 | N1 | S | 179.8° | 179.9° |
| N3 | C9 | N1 | C8 | 0.0° | 0.1° |
| N3 | C9 | S | C10 | 169.3° | 0.1° |
| C7 | C8 | N | C1 | 0.1° | 0.0° |
| C7 | C8 | N1 | C9 | 0.1° | 0.1° |
| C7 | C8 | N | N1 | 180.0° | 179.8° |
| C7 | C8 | N | C | 179.9° | 179.8° |
| C2 | C1 | N | C8 | 179.6° | 179.9° |
| C2 | C1 | N | C | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | N | C8 | C | 179.9° | 179.8° |
| C1 | N | C8 | N1 | 180.0° | 179.7° |
| N | C1 | C2 | H3 | 0.3° | 0.1° |
| C1 | N | C | H5 | 180.0° | 89.9° |
| C1 | N | C | H6 | 60.0° | 150.1° |
| C1 | N | C | H7 | 60.0° | 30.1° |
| C9 | N1 | C8 | N | 180.0° | 179.8° |
| N1 | C9 | S | C10 | 10.9° | 179.9° |
| S | C9 | N1 | C8 | 179.8° | 180.0° |
| C9 | S | C10 | C11 | 83.0° | 180.0° |
| C9 | S | C10 | H8 | 156.8° | 60.1° |
| C9 | S | C10 | H9 | 37.3° | 60.0° |
| C8 | N | C | H5 | 0.1° | 89.8° |
| C8 | N | C | H6 | 120.1° | 30.2° |
| C8 | N | C | H7 | 120.0° | 150.2° |
| N1 | C8 | N | C | 0.1° | 0.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| S | C10 | C11 | H8 | 120.2° | 119.9° |
| S | C10 | C11 | H9 | 120.3° | 120.0° |
| S | C10 | C11 | N2 | 176.7° | 180.0° |
| S | C10 | H8 | H9 | 119.3° | 120.0° |
| S | C10 | C11 | H10 | 57.2° | 60.0° |
| S | C10 | C11 | H11 | 63.9° | 60.0° |
| C10 | C11 | N2 | H10 | 119.4° | 120.0° |
| C10 | C11 | N2 | H11 | 119.4° | 120.0° |
| C10 | C11 | N2 | C12 | 116.2° | 170.0° |
| C10 | C11 | N2 | C16 | 117.6° | 65.8° |
| C11 | C10 | H8 | H9 | 119.3° | 120.0° |
| C10 | C11 | H10 | H11 | 121.7° | 120.1° |
| C11 | N2 | C12 | C16 | 127.4° | 124.1° |
| C11 | N2 | C12 | C13 | 165.0° | 174.1° |
| C11 | N2 | C16 | C15 | 168.3° | 174.2° |
| N2 | C11 | C10 | H8 | 63.1° | 60.0° |
| N2 | C11 | C10 | H9 | 56.4° | 60.0° |
| N2 | C11 | H10 | H11 | 121.7° | 120.0° |
| C11 | N2 | C12 | H12 | 45.3° | 54.1° |
| C11 | N2 | C12 | H13 | 75.2° | 65.8° |
| C11 | N2 | C16 | H20 | 71.8° | 65.8° |
| C11 | N2 | C16 | H21 | 48.4° | 54.2° |
| N2 | C12 | C13 | H12 | 119.7° | 120.0° |
| N2 | C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | N2 | C16 | C15 | 64.6° | 61.8° |
| N2 | C12 | C13 | C14 | 57.2° | 59.2° |
| C12 | N2 | C11 | H10 | 3.2° | 70.0° |
| C12 | N2 | C11 | H11 | 124.4° | 50.0° |
| N2 | C12 | H12 | H13 | 120.8° | 120.0° |
| N2 | C12 | C13 | H14 | 63.1° | 60.7° |
| N2 | C12 | C13 | H15 | 177.5° | 179.1° |
| C12 | N2 | C16 | H20 | 55.3° | 58.2° |
| C12 | N2 | C16 | H21 | 175.5° | 178.2° |
| C16 | N2 | C12 | C13 | 67.6° | 61.8° |
| N2 | C16 | C15 | H20 | 120.0° | 120.0° |
| N2 | C16 | C15 | H21 | 119.9° | 120.0° |
| N2 | C16 | C15 | C14 | 51.4° | 59.2° |
| C16 | N2 | C11 | H10 | 123.0° | 54.2° |
| C16 | N2 | C11 | H11 | 1.8° | 174.2° |
| C16 | N2 | C12 | H12 | 172.7° | 178.2° |
| C16 | N2 | C12 | H13 | 52.2° | 58.3° |
| N2 | C16 | C15 | H18 | 171.8° | 60.8° |
| N2 | C16 | C15 | H19 | 69.1° | 179.1° |
| N2 | C16 | H20 | H21 | 120.2° | 119.9° |
| C12 | C13 | C14 | H14 | 120.3° | 119.9° |
| C12 | C13 | C14 | H15 | 120.3° | 119.9° |
| C12 | C13 | C14 | C15 | 46.8° | 57.6° |
| C13 | C12 | H12 | H13 | 120.7° | 120.0° |
| C12 | C13 | H14 | H15 | 119.1° | 120.1° |
| C12 | C13 | C14 | H16 | 167.4° | 177.6° |
| C12 | C13 | C14 | H17 | 73.8° | 62.3° |
| C16 | C15 | C14 | C13 | 43.8° | 57.6° |
| C16 | C15 | C14 | H18 | 120.5° | 120.0° |
| C16 | C15 | C14 | H19 | 120.4° | 120.0° |
| C16 | C15 | C14 | H16 | 164.4° | 177.6° |
| C16 | C15 | C14 | H17 | 76.8° | 62.3° |
| C16 | C15 | H18 | H19 | 118.6° | 120.1° |
| C15 | C16 | H20 | H21 | 120.1° | 120.0° |
| C13 | C14 | C15 | H16 | 120.6° | 119.9° |
| C13 | C14 | C15 | H17 | 120.6° | 119.9° |
| C14 | C13 | C12 | H12 | 177.0° | 179.2° |
| C14 | C13 | C12 | H13 | 62.6° | 60.8° |
| C14 | C13 | H14 | H15 | 119.1° | 120.1° |
| C13 | C14 | H16 | H17 | 118.1° | 120.1° |
| C13 | C14 | C15 | H18 | 164.3° | 62.3° |
| C13 | C14 | C15 | H19 | 76.6° | 177.7° |
| C15 | C14 | C13 | H14 | 73.5° | 62.3° |
| C15 | C14 | C13 | H15 | 167.1° | 177.5° |
| C15 | C14 | H16 | H17 | 118.1° | 120.2° |
| C14 | C15 | H18 | H19 | 118.6° | 120.0° |
| C14 | C15 | C16 | H20 | 68.6° | 60.8° |
| C14 | C15 | C16 | H21 | 171.3° | 179.2° |
| H2 | C3 | C2 | H3 | 0.0° | 0.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C11 | H10 | 177.5° | 59.9° |
| H8 | C10 | C11 | H11 | 56.4° | 180.0° |
| H9 | C10 | C11 | H10 | 63.0° | 180.0° |
| H9 | C10 | C11 | H11 | 175.9° | 60.0° |
| H12 | C12 | C13 | H14 | 56.7° | 59.3° |
| H12 | C12 | C13 | H15 | 62.8° | 60.9° |
| H13 | C12 | C13 | H14 | 177.1° | 179.3° |
| H13 | C12 | C13 | H15 | 57.7° | 59.1° |
| H14 | C13 | C14 | H16 | 47.1° | 57.7° |
| H14 | C13 | C14 | H17 | 165.9° | 177.8° |
| H15 | C13 | C14 | H16 | 72.3° | 62.5° |
| H15 | C13 | C14 | H17 | 46.5° | 57.6° |
| H16 | C14 | C15 | H18 | 75.1° | 57.6° |
| H16 | C14 | C15 | H19 | 44.0° | 62.4° |
| H17 | C14 | C15 | H18 | 43.7° | 177.8° |
| H17 | C14 | C15 | H19 | 162.8° | 57.8° |
| H18 | C15 | C16 | H20 | 51.9° | 179.3° |
| H18 | C15 | C16 | H21 | 68.2° | 59.2° |
| H19 | C15 | C16 | H20 | 171.0° | 59.2° |
| H19 | C15 | C16 | H21 | 50.8° | 60.9° |
