TKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C7 | C5 | sing | 1.51Å | 1.50Å | |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C3 | sing | 1.51Å | 1.50Å | |
| C5 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N13 | sing | 1.38Å | 1.38Å | |
| N13 | C15 | sing | 1.46Å | 1.46Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C5 | 112.7° | 109.4° |
| C8 | C7 | H12 | 108.7° | 109.5° |
| C8 | C7 | H13 | 108.7° | 109.4° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.5° |
| C7 | C8 | H16 | 109.5° | 109.5° |
| C11 | C10 | C3 | 112.7° | 109.4° |
| C11 | C10 | H2 | 108.7° | 109.5° |
| C11 | C10 | H3 | 108.7° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C10 | C11 | H6 | 109.4° | 109.5° |
| C7 | C5 | N4 | 116.3° | 119.9° |
| C7 | C5 | N6 | 116.9° | 120.0° |
| C5 | C7 | H12 | 108.7° | 109.5° |
| C5 | C7 | H13 | 108.7° | 109.4° |
| C5 | N4 | C3 | 113.6° | 120.1° |
| N4 | C5 | N6 | 126.5° | 120.1° |
| N4 | C3 | C10 | 117.6° | 120.0° |
| N4 | C3 | N2 | 126.7° | 120.1° |
| C10 | C3 | N2 | 115.7° | 119.9° |
| C3 | C10 | H2 | 108.6° | 109.5° |
| C3 | C10 | H3 | 108.6° | 109.5° |
| C5 | N6 | C1 | 114.1° | 119.9° |
| C3 | N2 | C1 | 114.2° | 119.9° |
| N6 | C1 | N2 | 124.9° | 119.8° |
| N6 | C1 | N13 | 118.5° | 120.1° |
| N2 | C1 | N13 | 116.6° | 120.1° |
| C1 | N13 | C15 | 121.8° | 120.0° |
| C1 | N13 | C14 | 121.8° | 120.0° |
| C15 | N13 | C14 | 116.4° | 120.0° |
| N13 | C15 | C16 | 115.0° | 109.5° |
| N13 | C15 | H10 | 108.1° | 109.5° |
| N13 | C15 | H11 | 108.1° | 109.5° |
| N13 | C14 | H7 | 109.5° | 109.4° |
| N13 | C14 | H8 | 109.5° | 109.5° |
| N13 | C14 | H9 | 109.5° | 109.5° |
| C15 | C16 | O17 | 116.3° | 120.0° |
| C15 | C16 | O18 | 118.4° | 120.0° |
| C16 | C15 | H10 | 108.1° | 109.4° |
| C16 | C15 | H11 | 108.1° | 109.5° |
| O17 | C16 | O18 | 125.2° | 120.0° |
| C16 | O18 | H1 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H10 | C15 | H11 | 109.4° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H14 | C8 | H16 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C5 | H12 | 120.5° | 120.0° |
| C8 | C7 | C5 | H13 | 120.5° | 119.9° |
| C8 | C7 | C5 | N4 | 66.1° | 90.0° |
| C8 | C7 | C5 | N6 | 108.1° | 90.0° |
| C8 | C7 | H12 | H13 | 118.5° | 120.0° |
| C7 | C8 | H14 | H15 | 120.0° | 120.0° |
| C7 | C8 | H14 | H16 | 120.0° | 120.1° |
| C7 | C8 | H15 | H16 | 120.0° | 120.0° |
| C11 | C10 | C3 | N4 | 61.0° | 90.0° |
| C11 | C10 | C3 | H2 | 120.5° | 120.0° |
| C11 | C10 | C3 | H3 | 120.5° | 120.0° |
| C11 | C10 | C3 | N2 | 116.4° | 90.0° |
| C11 | C10 | H2 | H3 | 118.5° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| C7 | C5 | N4 | N6 | 173.6° | 180.0° |
| C7 | C5 | N4 | C3 | 171.3° | 179.7° |
| C7 | C5 | N6 | C1 | 171.5° | 180.0° |
| C5 | C7 | H12 | H13 | 118.5° | 120.0° |
| C5 | C7 | C8 | H14 | 180.0° | 60.0° |
| C5 | C7 | C8 | H15 | 60.0° | 60.0° |
| C5 | C7 | C8 | H16 | 60.0° | 180.0° |
| C5 | N4 | C3 | C10 | 175.1° | 179.7° |
| C5 | N4 | C3 | N2 | 2.0° | 0.3° |
| N4 | C5 | N6 | C1 | 2.1° | 0.0° |
| N4 | C5 | C7 | H12 | 54.4° | 30.0° |
| N4 | C5 | C7 | H13 | 173.4° | 150.1° |
| N4 | C3 | C10 | N2 | 177.4° | 179.9° |
| C3 | N4 | C5 | N6 | 2.3° | 0.3° |
| N4 | C3 | N2 | C1 | 1.6° | 0.0° |
| N4 | C3 | C10 | H2 | 178.5° | 150.0° |
| N4 | C3 | C10 | H3 | 59.5° | 29.9° |
| C10 | C3 | N2 | C1 | 175.6° | 180.0° |
| C3 | C10 | H2 | H3 | 118.5° | 120.0° |
| C3 | C10 | C11 | H4 | 180.0° | 180.0° |
| C3 | C10 | C11 | H5 | 60.0° | 60.0° |
| C3 | C10 | C11 | H6 | 60.0° | 60.0° |
| C5 | N6 | C1 | N2 | 1.6° | 0.3° |
| C5 | N6 | C1 | N13 | 177.4° | 180.0° |
| N6 | C5 | C7 | H12 | 131.4° | 150.0° |
| N6 | C5 | C7 | H13 | 12.4° | 29.9° |
| C3 | N2 | C1 | N6 | 1.4° | 0.3° |
| C3 | N2 | C1 | N13 | 177.6° | 180.0° |
| N2 | C3 | C10 | H2 | 4.1° | 30.0° |
| N2 | C3 | C10 | H3 | 123.1° | 150.0° |
| N6 | C1 | N2 | N13 | 179.0° | 179.8° |
| N6 | C1 | N13 | C15 | 1.4° | 0.2° |
| N6 | C1 | N13 | C14 | 179.8° | 179.7° |
| N2 | C1 | N13 | C15 | 177.6° | 180.0° |
| N2 | C1 | N13 | C14 | 0.8° | 0.0° |
| C1 | N13 | C15 | C14 | 178.5° | 180.0° |
| C1 | N13 | C15 | C16 | 100.4° | 90.0° |
| C1 | N13 | C14 | H7 | 180.0° | 90.0° |
| C1 | N13 | C14 | H8 | 60.0° | 150.0° |
| C1 | N13 | C14 | H9 | 60.0° | 30.0° |
| C1 | N13 | C15 | H10 | 20.4° | 30.0° |
| C1 | N13 | C15 | H11 | 138.7° | 150.0° |
| N13 | C15 | C16 | H10 | 120.8° | 120.0° |
| N13 | C15 | C16 | H11 | 120.8° | 120.0° |
| N13 | C15 | C16 | O17 | 67.6° | 0.0° |
| N13 | C15 | C16 | O18 | 112.7° | 180.0° |
| C15 | N13 | C14 | H7 | 1.6° | 90.0° |
| C15 | N13 | C14 | H8 | 118.5° | 30.0° |
| C15 | N13 | C14 | H9 | 121.5° | 150.0° |
| N13 | C15 | H10 | H11 | 117.5° | 120.0° |
| C14 | N13 | C15 | C16 | 81.1° | 90.0° |
| N13 | C14 | H7 | H8 | 120.0° | 120.0° |
| N13 | C14 | H7 | H9 | 120.0° | 120.0° |
| N13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C14 | N13 | C15 | H10 | 158.1° | 150.0° |
| C14 | N13 | C15 | H11 | 39.8° | 30.0° |
| C15 | C16 | O17 | O18 | 179.7° | 180.0° |
| C15 | C16 | O18 | H1 | 179.6° | 180.0° |
| C16 | C15 | H10 | H11 | 117.5° | 120.0° |
| O17 | C16 | O18 | H1 | 0.0° | 0.0° |
| O17 | C16 | C15 | H10 | 53.2° | 120.1° |
| O17 | C16 | C15 | H11 | 171.5° | 120.0° |
| O18 | C16 | C15 | H10 | 126.5° | 60.0° |
| O18 | C16 | C15 | H11 | 8.2° | 60.0° |
| H2 | C10 | C11 | H4 | 59.5° | 60.0° |
| H2 | C10 | C11 | H5 | 60.5° | 60.0° |
| H2 | C10 | C11 | H6 | 179.5° | 180.0° |
| H3 | C10 | C11 | H4 | 59.5° | 60.0° |
| H3 | C10 | C11 | H5 | 179.5° | NaN° |
| H3 | C10 | C11 | H6 | 60.5° | 60.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H12 | C7 | C8 | H14 | 59.5° | 180.0° |
| H12 | C7 | C8 | H15 | 60.5° | 60.0° |
| H12 | C7 | C8 | H16 | 179.5° | 59.9° |
| H13 | C7 | C8 | H14 | 59.6° | 60.0° |
| H13 | C7 | C8 | H15 | 179.5° | 180.0° |
| H13 | C7 | C8 | H16 | 60.5° | 60.1° |
| H14 | C8 | H15 | H16 | 120.0° | 120.0° |
