RKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.73Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C4 | C3 | C2 | 121.2° | 120.2° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | C8 | 119.7° | 120.1° |
| C4 | C5 | C6 | 117.5° | 119.7° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C3 | C2 | C1 | 121.0° | 119.9° |
| C3 | C2 | C7 | 118.3° | 120.2° |
| C2 | C3 | H3 | 119.4° | 119.9° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C11 | C12 | 119.7° | 120.3° |
| C11 | C10 | H5 | 119.8° | 119.9° |
| C10 | C11 | H6 | 120.2° | 119.9° |
| C10 | C9 | C8 | 120.7° | 119.8° |
| C9 | C10 | H5 | 119.8° | 119.9° |
| C10 | C9 | H15 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C12 | C11 | H6 | 120.1° | 119.8° |
| C11 | C12 | H14 | 119.9° | 120.0° |
| C9 | C8 | C13 | 118.2° | 119.8° |
| C9 | C8 | C5 | 120.8° | 120.1° |
| C8 | C9 | H15 | 119.7° | 120.0° |
| C12 | C13 | C8 | 120.7° | 119.9° |
| C12 | C13 | H7 | 119.6° | 120.0° |
| C13 | C12 | H14 | 119.8° | 120.0° |
| C13 | C8 | C5 | 121.0° | 120.1° |
| C8 | C13 | H7 | 119.6° | 120.1° |
| C8 | C5 | C6 | 122.7° | 120.1° |
| C5 | C6 | C7 | 121.7° | 119.8° |
| C5 | C6 | CL | 119.8° | 120.1° |
| C1 | C2 | C7 | 120.7° | 119.9° |
| C2 | C1 | N | 112.4° | 109.5° |
| C2 | C1 | H1 | 108.8° | 109.4° |
| C2 | C1 | H2 | 108.7° | 109.5° |
| C2 | C7 | C6 | 120.5° | 120.1° |
| C2 | C7 | H8 | 119.7° | 119.9° |
| C1 | N | C | 111.5° | 109.5° |
| N | C1 | H1 | 108.7° | 109.5° |
| N | C1 | H2 | 108.7° | 109.5° |
| C1 | N | H9 | 109.0° | 109.4° |
| C1 | N | H10 | 108.9° | 109.5° |
| C7 | C6 | CL | 118.4° | 120.1° |
| C6 | C7 | H8 | 119.8° | 119.9° |
| C | N | H9 | 109.0° | 109.5° |
| C | N | H10 | 109.0° | 109.4° |
| N | C | H11 | 109.5° | 109.4° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H9 | N | H10 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 179.4° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C8 | C9 | 135.0° | 50.0° |
| C4 | C5 | C8 | C13 | 46.3° | 130.0° |
| C4 | C5 | C8 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | CL | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 179.4° | 179.7° |
| C3 | C2 | C1 | N | 123.4° | 89.7° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C1 | H1 | 2.9° | 30.3° |
| C3 | C2 | C1 | H2 | 116.2° | 150.2° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | H8 | 179.9° | 179.7° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C11 | C10 | C9 | H15 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.3° | 0.0° |
| C10 | C9 | C8 | C5 | 178.4° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C11 | C12 | C13 | H7 | 179.9° | 179.9° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C9 | C8 | C13 | C5 | 178.7° | 180.0° |
| C9 | C8 | C5 | C6 | 44.8° | 130.0° |
| C8 | C9 | C10 | H5 | 179.9° | 179.7° |
| C9 | C8 | C13 | H7 | 179.7° | 180.0° |
| C12 | C13 | C8 | H7 | 180.0° | 179.9° |
| C12 | C13 | C8 | C5 | 178.4° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C8 | C5 | C6 | 133.9° | 50.0° |
| C8 | C13 | C12 | H14 | 179.8° | 180.0° |
| C13 | C8 | C9 | H15 | 179.7° | 180.0° |
| C8 | C5 | C6 | C7 | 179.9° | 179.8° |
| C8 | C5 | C6 | CL | 0.1° | 0.1° |
| C8 | C5 | C4 | H4 | 0.2° | 0.1° |
| C5 | C8 | C13 | H7 | 1.6° | 0.1° |
| C5 | C8 | C9 | H15 | 1.6° | 0.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.6° |
| C5 | C6 | C7 | CL | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H8 | 179.9° | 179.7° |
| C2 | C1 | N | H1 | 120.4° | 119.9° |
| C2 | C1 | N | H2 | 120.4° | 120.0° |
| C1 | C2 | C7 | C6 | 179.3° | 179.8° |
| C2 | C1 | N | C | 74.5° | 179.9° |
| C2 | C1 | H1 | H2 | 118.7° | 120.0° |
| C1 | C2 | C3 | H3 | 0.7° | 0.0° |
| C1 | C2 | C7 | H8 | 0.7° | 0.1° |
| C2 | C1 | N | H9 | 165.2° | 60.0° |
| C2 | C1 | N | H10 | 45.8° | 60.0° |
| C7 | C2 | C1 | N | 57.2° | 90.0° |
| C2 | C7 | C6 | H8 | 180.0° | 179.7° |
| C2 | C7 | C6 | CL | 179.6° | 179.8° |
| C7 | C2 | C1 | H1 | 177.7° | 150.1° |
| C7 | C2 | C1 | H2 | 63.2° | 30.1° |
| C7 | C2 | C3 | H3 | 179.9° | 179.7° |
| C1 | N | C | H9 | 120.3° | 120.0° |
| C1 | N | C | H10 | 120.3° | 120.0° |
| N | C1 | H1 | H2 | 118.7° | 120.0° |
| C1 | N | H9 | H10 | 119.1° | 120.0° |
| C1 | N | C | H11 | 180.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 180.0° |
| C1 | N | C | H13 | 60.0° | 59.9° |
| CL | C6 | C7 | H8 | 0.4° | 0.1° |
| C | N | C1 | H1 | 46.0° | 60.0° |
| C | N | C1 | H2 | 165.1° | 60.0° |
| C | N | H9 | H10 | 119.1° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.1° |
| H1 | C1 | N | H9 | 74.4° | 180.0° |
| H1 | C1 | N | H10 | 166.2° | 59.9° |
| H2 | C1 | N | H9 | 44.8° | 60.0° |
| H2 | C1 | N | H10 | 74.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H5 | C10 | C11 | H6 | 0.1° | 0.3° |
| H5 | C10 | C9 | H15 | 0.1° | 0.3° |
| H6 | C11 | C12 | H14 | 0.0° | 0.0° |
| H7 | C13 | C12 | H14 | 0.1° | 0.0° |
| H9 | N | C | H11 | 59.7° | 60.0° |
| H9 | N | C | H12 | 179.7° | 60.0° |
| H9 | N | C | H13 | 60.3° | 179.9° |
| H10 | N | C | H11 | 59.7° | 180.0° |
| H10 | N | C | H12 | 60.3° | 60.1° |
| H10 | N | C | H13 | 179.7° | 60.0° |
| H11 | C | H12 | H13 | 119.9° | 119.9° |
