JJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C8 | sing | 1.74Å | 1.78Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.40Å | |
| C12 | N1 | doub | 1.29Å | 1.36Å | |
| C7 | CL1 | sing | 1.74Å | 1.78Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.51Å | 1.39Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| N1 | C13 | sing | 1.34Å | 1.34Å | |
| C4 | N | sing | 1.47Å | 1.45Å | |
| C1 | N | sing | 1.34Å | 1.33Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | C | sing | 1.47Å | 1.49Å | |
| C13 | O | doub | 1.22Å | 1.26Å | |
| N | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| C | C3 | sing | 1.46Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C8 | C9 | 122.1° | 120.0° |
| CL | C8 | C7 | 117.2° | 120.0° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| C9 | C10 | C5 | 119.5° | 120.0° |
| C9 | C10 | H8 | 120.2° | 120.0° |
| C10 | C9 | H9 | 120.4° | 120.0° |
| C8 | C7 | CL1 | 117.4° | 120.0° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C10 | C5 | C6 | 121.2° | 120.0° |
| C10 | C5 | C4 | 120.6° | 120.0° |
| C5 | C10 | H8 | 120.3° | 120.0° |
| C11 | C12 | N1 | 122.9° | 120.1° |
| C12 | C11 | C1 | 118.5° | 117.3° |
| C11 | C12 | H3 | 118.6° | 119.9° |
| C12 | C11 | H4 | 107.2° | 107.9° |
| C12 | C11 | H5 | 107.2° | 107.9° |
| C12 | N1 | C13 | 122.7° | 123.5° |
| N1 | C12 | H3 | 118.6° | 119.9° |
| CL1 | C7 | C6 | 121.9° | 120.0° |
| C7 | C6 | C5 | 118.7° | 120.0° |
| C7 | C6 | H10 | 120.6° | 120.0° |
| C11 | C1 | N | 134.7° | 134.4° |
| C11 | C1 | C | 120.2° | 117.2° |
| C1 | C11 | H4 | 107.2° | 108.0° |
| C1 | C11 | H5 | 107.2° | 107.7° |
| C6 | C5 | C4 | 118.2° | 120.0° |
| C5 | C6 | H10 | 120.6° | 120.0° |
| C5 | C4 | N | 111.6° | 109.5° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C5 | C4 | H7 | 108.9° | 109.5° |
| N1 | C13 | C | 118.4° | 122.2° |
| N1 | C13 | O | 120.9° | 118.9° |
| C4 | N | C1 | 121.9° | 124.8° |
| C4 | N | C2 | 125.3° | 124.9° |
| N | C4 | H6 | 108.9° | 109.4° |
| N | C4 | H7 | 108.9° | 109.5° |
| N | C1 | C | 105.1° | 108.3° |
| C1 | N | C2 | 112.8° | 110.2° |
| C1 | C | C13 | 117.3° | 119.6° |
| C1 | C | C3 | 107.1° | 106.0° |
| C | C13 | O | 120.7° | 118.9° |
| C13 | C | C3 | 135.6° | 134.4° |
| N | C2 | C3 | 108.3° | 109.1° |
| N | C2 | H2 | 125.8° | 125.4° |
| C | C3 | C2 | 106.7° | 106.3° |
| C | C3 | H1 | 126.7° | 126.8° |
| C2 | C3 | H1 | 126.7° | 126.9° |
| C3 | C2 | H2 | 125.8° | 125.5° |
| H4 | C11 | H5 | 109.5° | 107.7° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C8 | C9 | C7 | 179.8° | 180.0° |
| CL | C8 | C9 | C10 | 179.8° | 180.0° |
| CL | C8 | C7 | CL1 | 0.5° | 0.0° |
| CL | C8 | C7 | C6 | 179.6° | 180.0° |
| CL | C8 | C9 | H9 | 0.2° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C9 | C8 | C7 | CL1 | 179.6° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C10 | H8 | 179.9° | 179.9° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C5 | H8 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.5° | 0.0° |
| C9 | C10 | C5 | C4 | 178.3° | 179.7° |
| C8 | C7 | CL1 | C6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C7 | C6 | H10 | 179.3° | 179.7° |
| C10 | C5 | C6 | C7 | 0.8° | 0.0° |
| C10 | C5 | C6 | C4 | 177.8° | 179.7° |
| C10 | C5 | C4 | N | 90.8° | 89.7° |
| C10 | C5 | C4 | H6 | 148.9° | 150.3° |
| C10 | C5 | C4 | H7 | 29.5° | 30.3° |
| C5 | C10 | C9 | H9 | 179.9° | 179.9° |
| C10 | C5 | C6 | H10 | 179.2° | 179.7° |
| C11 | C12 | N1 | H3 | 180.0° | 179.8° |
| C12 | C11 | C1 | H4 | 121.3° | 122.1° |
| C12 | C11 | C1 | H5 | 121.3° | 121.8° |
| C11 | C12 | N1 | C13 | 0.5° | 0.0° |
| C12 | C11 | C1 | N | 179.6° | 179.9° |
| C12 | C11 | C1 | C | 0.2° | 0.5° |
| C12 | C11 | H4 | H5 | 115.9° | 116.2° |
| N1 | C12 | C11 | C1 | 0.1° | 0.2° |
| C12 | N1 | C13 | C | 0.6° | 0.0° |
| C12 | N1 | C13 | O | 179.8° | 179.7° |
| N1 | C12 | C11 | H4 | 121.2° | 122.0° |
| N1 | C12 | C11 | H5 | 121.4° | 121.9° |
| CL1 | C7 | C6 | C5 | 179.2° | 180.0° |
| CL1 | C7 | C6 | H10 | 0.8° | 0.3° |
| C7 | C6 | C5 | H10 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 178.6° | 179.8° |
| C11 | C1 | N | C4 | 0.2° | 0.0° |
| C11 | C1 | N | C | 179.5° | 179.5° |
| C11 | C1 | C | C13 | 0.1° | 0.5° |
| C11 | C1 | N | C2 | 179.7° | 179.4° |
| C11 | C1 | C | C3 | 179.8° | 179.6° |
| C1 | C11 | C12 | H3 | 179.9° | 180.0° |
| C1 | C11 | H4 | H5 | 115.9° | 116.1° |
| C6 | C5 | C4 | N | 91.4° | 90.0° |
| C6 | C5 | C4 | H6 | 29.0° | 30.0° |
| C6 | C5 | C4 | H7 | 148.3° | 150.0° |
| C6 | C5 | C10 | H8 | 179.5° | 180.0° |
| C5 | C4 | N | H6 | 120.3° | 120.0° |
| C5 | C4 | N | H7 | 120.3° | 120.0° |
| C5 | C4 | N | C1 | 94.1° | 85.0° |
| C5 | C4 | N | C2 | 86.5° | 95.6° |
| C5 | C4 | H6 | H7 | 119.0° | 120.1° |
| C4 | C5 | C10 | H8 | 1.7° | 0.3° |
| C4 | C5 | C6 | H10 | 1.4° | 0.0° |
| N1 | C13 | C | C1 | 0.3° | 0.3° |
| N1 | C13 | C | O | 179.6° | 179.7° |
| N1 | C13 | C | C3 | 179.8° | 179.8° |
| C13 | N1 | C12 | H3 | 179.5° | 179.8° |
| C4 | N | C1 | C2 | 179.5° | 179.5° |
| C4 | N | C1 | C | 179.3° | 179.5° |
| C4 | N | C2 | C3 | 179.4° | 179.5° |
| C4 | N | C2 | H2 | 0.6° | 0.6° |
| N | C4 | H6 | H7 | 119.0° | 120.0° |
| N | C1 | C | C13 | 179.6° | 180.0° |
| N | C1 | C | C3 | 0.3° | 0.0° |
| C1 | N | C2 | C3 | 0.1° | 0.0° |
| C1 | N | C2 | H2 | 179.9° | 180.0° |
| N | C1 | C11 | H4 | 59.1° | 57.8° |
| N | C1 | C11 | H5 | 58.3° | 58.3° |
| C1 | N | C4 | H6 | 145.6° | 155.0° |
| C1 | N | C4 | H7 | 26.3° | 35.0° |
| C1 | C | C13 | C3 | 179.9° | 179.9° |
| C1 | C | C13 | O | 179.9° | 180.0° |
| C | C1 | N | C2 | 0.2° | 0.0° |
| C1 | C | C3 | C2 | 0.2° | 0.0° |
| C1 | C | C3 | H1 | 179.8° | 180.0° |
| C | C1 | C11 | H4 | 121.5° | 121.6° |
| C | C1 | C11 | H5 | 121.1° | 122.3° |
| C13 | C | C3 | C2 | 179.6° | 180.0° |
| C13 | C | C3 | H1 | 0.3° | 0.1° |
| O | C13 | C | C3 | 0.2° | 0.1° |
| N | C2 | C3 | C | 0.1° | 0.0° |
| N | C2 | C3 | H2 | 180.0° | 179.9° |
| N | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | N | C4 | H6 | 33.8° | 24.4° |
| C2 | N | C4 | H7 | 153.1° | 144.3° |
| C | C3 | C2 | H1 | 180.0° | 180.0° |
| C | C3 | C2 | H2 | 179.9° | 180.0° |
| H1 | C3 | C2 | H2 | 0.1° | 0.0° |
| H3 | C12 | C11 | H4 | 58.8° | 57.8° |
| H3 | C12 | C11 | H5 | 58.6° | 58.3° |
| H8 | C10 | C9 | H9 | 0.1° | 0.0° |
