AFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| CL | C14 | sing | 1.74Å | 1.73Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.4° | 117.0° |
| O | C | H15 | 109.5° | 109.4° |
| O | C | H16 | 109.4° | 109.5° |
| O | C | H17 | 109.5° | 109.4° |
| O | C1 | C2 | 123.6° | 120.2° |
| O | C1 | C7 | 115.9° | 120.1° |
| N | C12 | C11 | 114.7° | 109.4° |
| N | C12 | H8 | 108.1° | 109.5° |
| N | C12 | H9 | 108.2° | 109.5° |
| C12 | N | H10 | 109.5° | 111.0° |
| C12 | N | H11 | 109.5° | 110.9° |
| C2 | C1 | C7 | 120.6° | 119.7° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C1 | C2 | H1 | 120.2° | 119.9° |
| C1 | C7 | C8 | 123.1° | 120.2° |
| C1 | C7 | C6 | 118.3° | 119.7° |
| CL | C14 | C13 | 118.1° | 120.1° |
| CL | C14 | C8 | 120.3° | 120.1° |
| C14 | C13 | C11 | 120.5° | 120.1° |
| C13 | C14 | C8 | 121.6° | 119.8° |
| C14 | C13 | H7 | 119.7° | 119.9° |
| C13 | C11 | C12 | 119.6° | 119.8° |
| C13 | C11 | C10 | 118.3° | 120.2° |
| C11 | C13 | H7 | 119.8° | 119.9° |
| C12 | C11 | C10 | 122.1° | 119.9° |
| C11 | C12 | H8 | 108.1° | 109.4° |
| C11 | C12 | H9 | 108.2° | 109.5° |
| C2 | C3 | C4 | 121.4° | 120.3° |
| C3 | C2 | H1 | 120.2° | 120.0° |
| C2 | C3 | H2 | 119.3° | 119.8° |
| C14 | C8 | C9 | 117.5° | 119.8° |
| C14 | C8 | C7 | 123.6° | 120.1° |
| C11 | C10 | C9 | 121.2° | 120.2° |
| C11 | C10 | H13 | 119.4° | 119.9° |
| C9 | C8 | C7 | 118.9° | 120.1° |
| C8 | C9 | C10 | 120.9° | 119.9° |
| C8 | C9 | H14 | 119.6° | 120.1° |
| C8 | C7 | C6 | 118.6° | 120.1° |
| C9 | C10 | H13 | 119.4° | 120.0° |
| C10 | C9 | H14 | 119.6° | 120.0° |
| C7 | C6 | C4 | 122.0° | 119.9° |
| C7 | C6 | H6 | 119.0° | 120.0° |
| C3 | C4 | C6 | 118.2° | 120.3° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C4 | C3 | H2 | 119.3° | 119.9° |
| C6 | C4 | C5 | 120.8° | 119.9° |
| C4 | C6 | H6 | 119.0° | 120.0° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | N | H11 | 109.4° | 111.0° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.6° | 0.1° |
| C | O | C1 | C7 | 179.0° | 179.7° |
| O | C | H15 | H16 | 120.0° | 120.1° |
| O | C | H15 | H17 | 120.0° | 119.9° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 179.3° | 179.8° |
| O | C1 | C2 | C3 | 178.7° | 179.8° |
| O | C1 | C7 | C8 | 3.0° | 0.2° |
| O | C1 | C7 | C6 | 178.7° | 179.7° |
| O | C1 | C2 | H1 | 1.3° | 0.3° |
| C1 | O | C | H15 | 180.0° | 180.0° |
| C1 | O | C | H16 | 60.0° | 59.9° |
| C1 | O | C | H17 | 60.0° | 60.1° |
| N | C12 | C11 | C13 | 133.1° | 90.1° |
| N | C12 | C11 | H8 | 120.7° | 119.9° |
| N | C12 | C11 | H9 | 120.8° | 120.0° |
| N | C12 | C11 | C10 | 46.4° | 90.0° |
| N | C12 | H8 | H9 | 117.7° | 120.0° |
| C12 | N | H10 | H11 | 120.0° | 123.9° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C7 | C8 | 177.7° | 180.0° |
| C2 | C1 | C7 | C6 | 0.7° | 0.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C7 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C7 | C8 | C14 | 67.5° | 65.0° |
| C1 | C7 | C8 | C9 | 113.9° | 115.2° |
| C1 | C7 | C8 | C6 | 178.3° | 180.0° |
| C1 | C7 | C6 | C4 | 0.1° | 0.1° |
| C7 | C1 | C2 | H1 | 179.4° | 180.0° |
| C1 | C7 | C6 | H6 | 179.9° | 180.0° |
| CL | C14 | C13 | C8 | 179.4° | 179.7° |
| CL | C14 | C13 | C11 | 179.1° | 179.7° |
| CL | C14 | C8 | C9 | 179.2° | 179.7° |
| CL | C14 | C8 | C7 | 0.6° | 0.1° |
| CL | C14 | C13 | H7 | 0.8° | 0.4° |
| C14 | C13 | C11 | H7 | 180.0° | 179.9° |
| C14 | C13 | C11 | C12 | 179.6° | 180.0° |
| C14 | C13 | C11 | C10 | 0.1° | 0.0° |
| C13 | C14 | C8 | C9 | 0.2° | 0.1° |
| C13 | C14 | C8 | C7 | 178.8° | 179.7° |
| C13 | C11 | C12 | C10 | 179.4° | 180.0° |
| C11 | C13 | C14 | C8 | 0.2° | 0.0° |
| C13 | C11 | C10 | C9 | 0.1° | 0.0° |
| C13 | C11 | C12 | H8 | 12.3° | 150.0° |
| C13 | C11 | C12 | H9 | 106.2° | 30.0° |
| C13 | C11 | C10 | H13 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 179.4° | 180.0° |
| C12 | C11 | C13 | H7 | 0.4° | 0.1° |
| C11 | C12 | H8 | H9 | 117.6° | 120.0° |
| C11 | C12 | N | H10 | 180.0° | 180.0° |
| C11 | C12 | N | H11 | 60.0° | 56.1° |
| C12 | C11 | C10 | H13 | 0.6° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C14 | C8 | C9 | C7 | 178.7° | 179.8° |
| C14 | C8 | C9 | C10 | 0.0° | 0.0° |
| C14 | C8 | C7 | C6 | 114.1° | 115.0° |
| C8 | C14 | C13 | H7 | 179.8° | 180.0° |
| C14 | C8 | C9 | H14 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H13 | 180.0° | 179.9° |
| C10 | C11 | C13 | H7 | 179.9° | 179.9° |
| C10 | C11 | C12 | H8 | 167.1° | 30.0° |
| C10 | C11 | C12 | H9 | 74.4° | 150.0° |
| C11 | C10 | C9 | H14 | 179.8° | 180.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 64.5° | 64.8° |
| C8 | C9 | C10 | H13 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 178.7° | 179.8° |
| C8 | C7 | C6 | C4 | 178.3° | 179.9° |
| C8 | C7 | C6 | H6 | 1.7° | 0.0° |
| C7 | C8 | C9 | H14 | 1.4° | 0.2° |
| C7 | C6 | C4 | C3 | 0.4° | 0.1° |
| C7 | C6 | C4 | H6 | 180.0° | 179.9° |
| C7 | C6 | C4 | C5 | 178.9° | 180.0° |
| C3 | C4 | C6 | C5 | 179.4° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 89.7° | 90.0° |
| C3 | C4 | C5 | H4 | 150.3° | 150.0° |
| C3 | C4 | C5 | H5 | 30.3° | 30.0° |
| C3 | C4 | C6 | H6 | 179.5° | 180.0° |
| C6 | C4 | C3 | H2 | 179.5° | 180.0° |
| C6 | C4 | C5 | H3 | 89.7° | 90.0° |
| C6 | C4 | C5 | H4 | 30.3° | 30.1° |
| C6 | C4 | C5 | H5 | 150.3° | 150.1° |
| C5 | C4 | C3 | H2 | 1.1° | 0.1° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 119.9° |
| C5 | C4 | C6 | H6 | 1.1° | 0.1° |
| H1 | C2 | C3 | H2 | 0.0° | 0.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.1° |
| H8 | C12 | N | H10 | 59.2° | 60.1° |
| H8 | C12 | N | H11 | 60.7° | 176.0° |
| H9 | C12 | N | H10 | 59.3° | 59.9° |
| H9 | C12 | N | H11 | 179.2° | 63.9° |
| H13 | C10 | C9 | H14 | 0.2° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
