K82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | O | sing | 1.43Å | 1.43Å | |
| O | C3 | sing | 1.36Å | 1.37Å | |
| C9 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.73Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| N | C7 | sing | 1.47Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.2° | 109.4° |
| C | C1 | H11 | 108.8° | 109.4° |
| C | C1 | H12 | 108.8° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.4° | 109.4° |
| C1 | C2 | O | 109.2° | 109.4° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 108.8° | 109.5° |
| C2 | C1 | H12 | 108.8° | 109.5° |
| C2 | O | C3 | 117.9° | 117.0° |
| O | C2 | H9 | 109.6° | 109.4° |
| O | C2 | H10 | 109.5° | 109.4° |
| O | C3 | C9 | 124.8° | 120.1° |
| O | C3 | C4 | 116.4° | 120.1° |
| C3 | C9 | C8 | 119.9° | 120.0° |
| C9 | C3 | C4 | 118.8° | 119.9° |
| C3 | C9 | H8 | 120.0° | 120.0° |
| C9 | C8 | C6 | 121.4° | 120.1° |
| C9 | C8 | H7 | 119.3° | 120.0° |
| C8 | C9 | H8 | 120.0° | 120.0° |
| C3 | C4 | CL | 119.8° | 120.0° |
| C3 | C4 | C5 | 121.1° | 119.9° |
| C8 | C6 | C5 | 118.3° | 120.1° |
| C8 | C6 | C7 | 122.1° | 120.0° |
| C6 | C8 | H7 | 119.3° | 119.9° |
| CL | C4 | C5 | 119.1° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C6 | C5 | H1 | 119.9° | 119.9° |
| C6 | C7 | N | 108.6° | 109.5° |
| C6 | C7 | H2 | 109.7° | 109.4° |
| C6 | C7 | H3 | 109.7° | 109.5° |
| N | C7 | H2 | 109.7° | 109.5° |
| N | C7 | H3 | 109.7° | 109.5° |
| C7 | N | H4 | 109.5° | 111.0° |
| C7 | N | H5 | 109.5° | 111.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | N | H5 | 109.5° | 111.0° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H11 | 120.4° | 120.0° |
| C | C1 | C2 | H12 | 120.4° | 120.0° |
| C | C1 | C2 | O | 156.3° | 180.0° |
| C | C1 | C2 | H9 | 83.7° | 60.1° |
| C | C1 | C2 | H10 | 36.4° | 60.0° |
| C | C1 | H11 | H12 | 118.8° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 119.9° |
| C1 | C | H14 | H15 | 119.9° | 120.0° |
| C1 | C2 | O | H9 | 119.9° | 120.0° |
| C1 | C2 | O | H10 | 119.9° | 120.0° |
| C1 | C2 | O | C3 | 155.7° | 180.0° |
| C1 | C2 | H9 | H10 | 120.1° | 120.1° |
| C2 | C1 | H11 | H12 | 118.7° | 120.1° |
| C2 | C1 | C | H13 | 180.0° | 60.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 180.0° |
| C2 | O | C3 | C9 | 15.9° | 0.0° |
| C2 | O | C3 | C4 | 164.5° | 179.4° |
| O | C2 | H9 | H10 | 120.1° | 120.0° |
| O | C2 | C1 | H11 | 35.9° | 60.0° |
| O | C2 | C1 | H12 | 83.3° | 60.0° |
| O | C3 | C9 | C4 | 179.6° | 179.5° |
| O | C3 | C9 | C8 | 179.8° | 180.0° |
| O | C3 | C4 | CL | 0.1° | 0.3° |
| O | C3 | C4 | C5 | 179.8° | 180.0° |
| O | C3 | C9 | H8 | 0.2° | 0.5° |
| C3 | O | C2 | H9 | 84.3° | 60.0° |
| C3 | O | C2 | H10 | 35.8° | 60.0° |
| C3 | C9 | C8 | H8 | 180.0° | 179.5° |
| C3 | C9 | C8 | C6 | 0.0° | 0.3° |
| C9 | C3 | C4 | CL | 179.8° | 179.7° |
| C9 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C9 | C8 | H7 | 179.9° | 179.8° |
| C8 | C9 | C3 | C4 | 0.2° | 0.6° |
| C9 | C8 | C6 | H7 | 180.0° | 179.9° |
| C9 | C8 | C6 | C5 | 0.2° | 0.0° |
| C9 | C8 | C6 | C7 | 179.4° | 180.0° |
| C3 | C4 | CL | C5 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C9 | H8 | 179.9° | 180.0° |
| C8 | C6 | C5 | C4 | 0.2° | 0.1° |
| C8 | C6 | C5 | C7 | 179.7° | 180.0° |
| C8 | C6 | C7 | N | 101.9° | 90.0° |
| C8 | C6 | C5 | H1 | 179.8° | 180.0° |
| C8 | C6 | C7 | H2 | 18.0° | 30.0° |
| C8 | C6 | C7 | H3 | 138.2° | 150.0° |
| C6 | C8 | C9 | H8 | 180.0° | 179.8° |
| CL | C4 | C5 | C6 | 180.0° | 180.0° |
| CL | C4 | C5 | H1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.4° | 179.9° |
| C5 | C6 | C7 | N | 77.8° | 90.0° |
| C5 | C6 | C7 | H2 | 162.4° | 150.0° |
| C5 | C6 | C7 | H3 | 42.1° | 30.0° |
| C5 | C6 | C8 | H7 | 179.8° | 180.0° |
| C6 | C7 | N | H2 | 119.9° | 120.0° |
| C6 | C7 | N | H3 | 119.9° | 120.0° |
| C7 | C6 | C5 | H1 | 0.6° | 0.0° |
| C6 | C7 | H2 | H3 | 120.4° | 120.0° |
| C6 | C7 | N | H4 | 180.0° | 56.0° |
| C6 | C7 | N | H5 | 60.0° | 180.0° |
| C7 | C6 | C8 | H7 | 0.6° | 0.0° |
| N | C7 | H2 | H3 | 120.4° | 120.0° |
| C7 | N | H4 | H5 | 120.0° | 123.9° |
| H2 | C7 | N | H4 | 60.1° | 63.9° |
| H2 | C7 | N | H5 | 179.8° | 60.0° |
| H3 | C7 | N | H4 | 60.1° | 176.0° |
| H3 | C7 | N | H5 | 59.9° | 60.0° |
| H7 | C8 | C9 | H8 | 0.1° | 0.3° |
| H9 | C2 | C1 | H11 | 155.9° | 180.0° |
| H9 | C2 | C1 | H12 | 36.7° | 59.9° |
| H10 | C2 | C1 | H11 | 84.0° | 59.9° |
| H10 | C2 | C1 | H12 | 156.8° | 180.0° |
| H11 | C1 | C | H13 | 59.6° | 180.0° |
| H11 | C1 | C | H14 | 60.4° | 60.0° |
| H11 | C1 | C | H15 | 179.6° | 60.0° |
| H12 | C1 | C | H13 | 59.6° | 60.0° |
| H12 | C1 | C | H14 | 179.6° | 180.0° |
| H12 | C1 | C | H15 | 60.4° | 60.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
