54E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | N | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.73Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C5 | C6 | C1 | 121.3° | 120.2° |
| C6 | C5 | H2 | 119.7° | 120.1° |
| C5 | C6 | H3 | 119.4° | 119.9° |
| C5 | C4 | C7 | 120.1° | 120.1° |
| C5 | C4 | C3 | 117.5° | 119.8° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C6 | C1 | C | 122.0° | 119.9° |
| C6 | C1 | C2 | 118.3° | 120.2° |
| C1 | C6 | H3 | 119.4° | 119.9° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C11 | C12 | C7 | 121.0° | 119.9° |
| C11 | C12 | H9 | 119.5° | 120.0° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C11 | C10 | C9 | 119.6° | 120.2° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C11 | C10 | H11 | 120.2° | 119.9° |
| C12 | C7 | C8 | 118.0° | 119.7° |
| C12 | C7 | C4 | 121.0° | 120.1° |
| C7 | C12 | H9 | 119.5° | 120.1° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C9 | C10 | H11 | 120.2° | 119.9° |
| C10 | C9 | H12 | 119.8° | 119.9° |
| C8 | C7 | C4 | 120.9° | 120.1° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C7 | C8 | H13 | 119.6° | 120.1° |
| C7 | C4 | C3 | 122.5° | 120.1° |
| C8 | C9 | H12 | 119.8° | 119.9° |
| C9 | C8 | H13 | 119.6° | 120.0° |
| C4 | C3 | C2 | 121.8° | 119.9° |
| C4 | C3 | CL | 119.9° | 120.1° |
| C | C1 | C2 | 119.6° | 119.9° |
| C1 | C | N | 114.7° | 109.4° |
| C1 | C | H4 | 108.1° | 109.5° |
| C1 | C | H5 | 108.1° | 109.5° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | H1 | 119.8° | 119.9° |
| N | C | H4 | 108.2° | 109.5° |
| N | C | H5 | 108.2° | 109.4° |
| C | N | H6 | 109.5° | 111.0° |
| C | N | H7 | 109.5° | 111.0° |
| C2 | C3 | CL | 118.2° | 120.1° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| H4 | C | H5 | 109.5° | 109.5° |
| H6 | N | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C5 | C6 | C1 | H3 | 180.0° | 179.7° |
| C6 | C5 | C4 | C7 | 178.2° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C5 | C6 | C1 | C | 175.7° | 180.0° |
| C5 | C6 | C1 | C2 | 1.2° | 0.5° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C5 | C4 | C7 | C12 | 141.9° | 130.2° |
| C5 | C4 | C7 | C8 | 42.5° | 50.0° |
| C5 | C4 | C7 | C3 | 179.2° | 180.0° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C5 | C4 | C3 | CL | 176.0° | 179.8° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C6 | C1 | C | C2 | 176.9° | 179.5° |
| C6 | C1 | C | N | 132.2° | 90.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.5° |
| C6 | C1 | C2 | H1 | 179.2° | 179.4° |
| C1 | C6 | C5 | H2 | 179.7° | 180.0° |
| C6 | C1 | C | H4 | 11.4° | 150.0° |
| C6 | C1 | C | H5 | 107.0° | 30.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C12 | C7 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.4° | 0.0° |
| C11 | C12 | C7 | C8 | 4.2° | 0.0° |
| C11 | C12 | C7 | C4 | 171.6° | 179.7° |
| C12 | C11 | C10 | H11 | 178.6° | 180.0° |
| C10 | C11 | C12 | C7 | 2.3° | 0.1° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 3.2° | 0.1° |
| C10 | C11 | C12 | H9 | 177.6° | 180.0° |
| C11 | C10 | C9 | H12 | 176.7° | 180.0° |
| C12 | C7 | C8 | C4 | 175.7° | 179.8° |
| C12 | C7 | C8 | C9 | 2.3° | 0.1° |
| C12 | C7 | C4 | C3 | 37.3° | 49.8° |
| C7 | C12 | C11 | H10 | 177.7° | 180.0° |
| C12 | C7 | C8 | H13 | 177.6° | 179.7° |
| C10 | C9 | C8 | C7 | 1.3° | 0.1° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 178.6° | 179.9° |
| C10 | C9 | C8 | H13 | 178.7° | 179.7° |
| C7 | C8 | C9 | H13 | 180.0° | 179.8° |
| C8 | C7 | C4 | C3 | 138.3° | 130.0° |
| C8 | C7 | C12 | H9 | 175.8° | 180.0° |
| C7 | C8 | C9 | H12 | 178.7° | 180.0° |
| C4 | C7 | C8 | C9 | 173.4° | 179.8° |
| C7 | C4 | C3 | C2 | 177.7° | 180.0° |
| C7 | C4 | C3 | CL | 4.8° | 0.3° |
| C7 | C4 | C5 | H2 | 1.8° | 0.3° |
| C4 | C7 | C12 | H9 | 8.4° | 0.2° |
| C4 | C7 | C8 | H13 | 6.6° | 0.0° |
| C8 | C9 | C10 | H11 | 176.8° | 179.9° |
| C4 | C3 | C2 | C1 | 0.6° | 0.2° |
| C4 | C3 | C2 | CL | 177.6° | 179.8° |
| C4 | C3 | C2 | H1 | 179.3° | 179.7° |
| C3 | C4 | C5 | H2 | 178.9° | 179.7° |
| C1 | C | N | H4 | 120.8° | 120.0° |
| C1 | C | N | H5 | 120.7° | 120.0° |
| C | C1 | C2 | C3 | 176.2° | 180.0° |
| C | C1 | C2 | H1 | 3.8° | 0.0° |
| C | C1 | C6 | H3 | 4.3° | 0.3° |
| C1 | C | H4 | H5 | 117.6° | 120.0° |
| C1 | C | N | H6 | 180.0° | 180.0° |
| C1 | C | N | H7 | 60.0° | 56.1° |
| C2 | C1 | C | N | 50.9° | 90.5° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL | 177.0° | 180.0° |
| C2 | C1 | C6 | H3 | 178.8° | 179.7° |
| C2 | C1 | C | H4 | 171.7° | 29.5° |
| C2 | C1 | C | H5 | 69.8° | 149.5° |
| N | C | H4 | H5 | 117.6° | 120.0° |
| C | N | H6 | H7 | 120.0° | 123.9° |
| CL | C3 | C2 | H1 | 3.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.3° | 0.3° |
| H4 | C | N | H6 | 59.2° | 60.0° |
| H4 | C | N | H7 | 179.3° | 176.1° |
| H5 | C | N | H6 | 59.3° | 60.1° |
| H5 | C | N | H7 | 60.8° | 63.9° |
| H9 | C12 | C11 | H10 | 2.4° | 0.0° |
| H10 | C11 | C10 | H11 | 1.4° | 0.1° |
| H11 | C10 | C9 | H12 | 3.2° | 0.0° |
| H12 | C9 | C8 | H13 | 1.3° | 0.2° |
