J27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C11 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.73Å | |
| C3 | F | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C11 | C10 | 113.8° | 109.4° |
| N | C11 | H2 | 108.4° | 109.5° |
| N | C11 | H3 | 108.4° | 109.5° |
| C11 | N | H4 | 109.5° | 109.5° |
| C11 | N | H5 | 109.5° | 109.5° |
| C11 | N | H6 | 109.4° | 109.5° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C5 | C4 | C3 | 118.2° | 120.1° |
| C4 | C5 | H12 | 119.6° | 120.1° |
| C5 | C4 | H13 | 120.9° | 120.0° |
| C5 | C6 | C7 | 118.2° | 120.1° |
| C5 | C6 | C1 | 119.5° | 119.8° |
| C6 | C5 | H12 | 119.6° | 120.0° |
| C4 | C3 | F | 118.6° | 119.9° |
| C4 | C3 | C2 | 123.3° | 120.2° |
| C3 | C4 | H13 | 120.9° | 119.9° |
| C8 | C9 | C10 | 121.3° | 120.2° |
| C9 | C8 | C7 | 120.6° | 119.8° |
| C8 | C9 | H7 | 119.4° | 119.9° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C9 | C10 | C11 | 121.5° | 119.9° |
| C9 | C10 | C12 | 118.3° | 120.3° |
| C10 | C9 | H7 | 119.3° | 119.9° |
| C8 | C7 | C6 | 119.7° | 120.1° |
| C8 | C7 | C13 | 117.6° | 119.8° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C11 | C10 | C12 | 120.2° | 119.8° |
| C10 | C11 | H2 | 108.4° | 109.5° |
| C10 | C11 | H3 | 108.4° | 109.4° |
| C10 | C12 | C13 | 120.3° | 120.0° |
| C10 | C12 | H1 | 119.8° | 120.0° |
| C6 | C7 | C13 | 122.7° | 120.1° |
| C7 | C6 | C1 | 122.1° | 120.1° |
| C7 | C13 | C12 | 121.9° | 119.9° |
| C7 | C13 | CL | 119.4° | 120.1° |
| C6 | C1 | C2 | 118.9° | 119.9° |
| C6 | C1 | C | 122.5° | 120.1° |
| C12 | C13 | CL | 118.7° | 120.0° |
| C13 | C12 | H1 | 119.9° | 120.0° |
| F | C3 | C2 | 118.2° | 119.9° |
| C3 | C2 | C1 | 119.3° | 120.1° |
| C3 | C2 | H14 | 120.3° | 120.0° |
| C2 | C1 | C | 118.6° | 120.1° |
| C1 | C2 | H14 | 120.4° | 119.9° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | N | H5 | 109.5° | 109.4° |
| H4 | N | H6 | 109.5° | 109.5° |
| H5 | N | H6 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.4° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C11 | C10 | C9 | 123.2° | 90.0° |
| N | C11 | C10 | H2 | 120.6° | 120.0° |
| N | C11 | C10 | H3 | 120.7° | 120.0° |
| N | C11 | C10 | C12 | 57.9° | 90.0° |
| N | C11 | H2 | H3 | 118.0° | 120.0° |
| C11 | N | H4 | H5 | 120.0° | 120.0° |
| C11 | N | H4 | H6 | 120.0° | 120.0° |
| C11 | N | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | C6 | H12 | 180.0° | 180.0° |
| C5 | C4 | C3 | H13 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 175.3° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C5 | C4 | C3 | F | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.3° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | C7 | C8 | 77.0° | 64.7° |
| C5 | C6 | C7 | C1 | 175.5° | 179.7° |
| C5 | C6 | C7 | C13 | 103.7° | 115.9° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | C | 178.6° | 179.7° |
| C6 | C5 | C4 | H13 | 179.5° | 180.0° |
| C4 | C3 | F | C2 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.8° | 0.4° |
| C3 | C4 | C5 | H12 | 179.6° | 180.0° |
| C4 | C3 | C2 | H14 | 179.2° | 179.8° |
| C8 | C9 | C10 | H7 | 180.0° | 179.8° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 178.5° | 180.0° |
| C8 | C9 | C10 | C12 | 0.5° | 0.0° |
| C9 | C8 | C7 | C6 | 178.5° | 180.0° |
| C9 | C8 | C7 | C13 | 0.8° | 0.5° |
| C10 | C9 | C8 | C7 | 0.7° | 0.2° |
| C9 | C10 | C11 | C12 | 179.0° | 180.0° |
| C9 | C10 | C12 | C13 | 1.5° | 0.0° |
| C9 | C10 | C12 | H1 | 178.5° | 180.0° |
| C9 | C10 | C11 | H2 | 2.6° | 30.0° |
| C9 | C10 | C11 | H3 | 116.2° | 150.0° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C8 | C7 | C6 | C13 | 179.3° | 179.5° |
| C8 | C7 | C6 | C1 | 107.5° | 115.0° |
| C8 | C7 | C13 | C12 | 0.2° | 0.5° |
| C8 | C7 | C13 | CL | 178.4° | 179.8° |
| C7 | C8 | C9 | H7 | 179.3° | 179.9° |
| C11 | C10 | C12 | C13 | 177.5° | 180.0° |
| C11 | C10 | C12 | H1 | 2.5° | 0.0° |
| C10 | C11 | H2 | H3 | 118.0° | 120.0° |
| C10 | C11 | N | H4 | 180.0° | 180.0° |
| C10 | C11 | N | H5 | 60.0° | 60.0° |
| C10 | C11 | N | H6 | 60.0° | 60.0° |
| C11 | C10 | C9 | H7 | 1.5° | 0.2° |
| C10 | C12 | C13 | C7 | 1.4° | 0.3° |
| C10 | C12 | C13 | H1 | 180.0° | 180.0° |
| C10 | C12 | C13 | CL | 177.2° | 180.0° |
| C12 | C10 | C11 | H2 | 178.5° | 150.0° |
| C12 | C10 | C11 | H3 | 62.8° | 29.9° |
| C12 | C10 | C9 | H7 | 179.5° | 179.8° |
| C6 | C7 | C13 | C12 | 179.5° | 180.0° |
| C6 | C7 | C13 | CL | 0.9° | 0.3° |
| C7 | C6 | C1 | C2 | 175.1° | 179.9° |
| C7 | C6 | C1 | C | 6.0° | 0.0° |
| C6 | C7 | C8 | H8 | 1.5° | 0.3° |
| C7 | C6 | C5 | H12 | 4.6° | 0.0° |
| C13 | C7 | C6 | C1 | 71.8° | 64.5° |
| C7 | C13 | C12 | CL | 178.6° | 179.7° |
| C7 | C13 | C12 | H1 | 178.6° | 179.7° |
| C13 | C7 | C8 | H8 | 179.2° | 179.8° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | C | 179.0° | 179.9° |
| C6 | C1 | C | H9 | 90.6° | 90.1° |
| C6 | C1 | C | H10 | 149.4° | 150.0° |
| C6 | C1 | C | H11 | 29.4° | 30.0° |
| C1 | C6 | C5 | H12 | 179.8° | 179.7° |
| C6 | C1 | C2 | H14 | 179.4° | 179.9° |
| CL | C13 | C12 | H1 | 2.8° | 0.0° |
| F | C3 | C2 | C1 | 179.0° | 180.0° |
| F | C3 | C4 | H13 | 0.9° | 0.0° |
| F | C3 | C2 | H14 | 1.0° | 0.1° |
| C3 | C2 | C1 | H14 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 178.4° | 180.0° |
| C2 | C3 | C4 | H13 | 179.2° | 179.6° |
| C2 | C1 | C | H9 | 90.5° | 89.9° |
| C2 | C1 | C | H10 | 29.5° | 30.0° |
| C2 | C1 | C | H11 | 149.5° | 150.0° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | C2 | H14 | 1.6° | 0.1° |
| H2 | C11 | N | H4 | 59.4° | 60.0° |
| H2 | C11 | N | H5 | 60.6° | 179.9° |
| H2 | C11 | N | H6 | 179.4° | 60.0° |
| H3 | C11 | N | H4 | 59.3° | 60.0° |
| H3 | C11 | N | H5 | 179.3° | 59.9° |
| H3 | C11 | N | H6 | 60.7° | 180.0° |
| H4 | N | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | C8 | H8 | 0.7° | 0.2° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C5 | C4 | H13 | 0.4° | 0.0° |
