KLA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.34Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C22 | N21 | sing | 1.49Å | 1.47Å | |
| C23 | C24 | sing | 1.54Å | 1.52Å | |
| N21 | C25 | sing | 1.49Å | 1.48Å | |
| C24 | C25 | sing | 1.54Å | 1.53Å | |
| C24 | F24 | sing | 1.40Å | 1.37Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N21 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 120.7° | 120.8° |
| C07 | C04 | C05 | 121.1° | 120.8° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.4° |
| C03 | C04 | C05 | 118.2° | 118.5° |
| C04 | C03 | C02 | 119.4° | 119.1° |
| C04 | C03 | H1 | 120.3° | 120.4° |
| C04 | C05 | C06 | 120.5° | 119.4° |
| C04 | C05 | H2 | 119.8° | 120.3° |
| C03 | C02 | N02 | 120.5° | 119.7° |
| C03 | C02 | N01 | 121.1° | 120.6° |
| C02 | C03 | H1 | 120.3° | 120.5° |
| C05 | C06 | N01 | 119.6° | 120.8° |
| C05 | C06 | C08 | 121.0° | 119.6° |
| C06 | C05 | H2 | 119.7° | 120.3° |
| N02 | C02 | N01 | 118.5° | 119.7° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | N02 | H24 | 109.4° | 120.0° |
| C02 | N01 | C06 | 121.2° | 121.6° |
| N01 | C06 | C08 | 119.3° | 119.6° |
| C06 | C08 | C09 | 106.9° | 109.5° |
| C06 | C08 | H6 | 110.1° | 109.5° |
| C06 | C08 | H7 | 110.1° | 109.5° |
| F13 | C13 | C12 | 120.6° | 120.0° |
| F13 | C13 | C14 | 119.8° | 120.1° |
| C08 | C09 | C11 | 113.5° | 109.5° |
| C09 | C08 | H6 | 110.1° | 109.5° |
| C09 | C08 | H7 | 110.1° | 109.5° |
| C08 | C09 | H8 | 108.4° | 109.5° |
| C08 | C09 | H9 | 108.5° | 109.5° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| C13 | C12 | H10 | 119.5° | 120.0° |
| C12 | C11 | C09 | 117.0° | 120.0° |
| C12 | C11 | C16 | 119.6° | 120.0° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H11 | 119.8° | 120.0° |
| C09 | C11 | C16 | 123.4° | 120.0° |
| C11 | C09 | H8 | 108.5° | 109.5° |
| C11 | C09 | H9 | 108.4° | 109.4° |
| C11 | C16 | C15 | 119.5° | 120.1° |
| C11 | C16 | H12 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | C17 | 117.9° | 120.0° |
| C15 | C14 | H11 | 119.9° | 120.0° |
| C16 | C15 | C17 | 122.0° | 120.0° |
| C15 | C16 | H12 | 120.3° | 120.0° |
| C15 | C17 | C18 | 108.6° | 109.5° |
| C15 | C17 | H13 | 109.7° | 109.5° |
| C15 | C17 | H14 | 109.7° | 109.4° |
| C17 | C18 | C22 | 109.8° | 109.5° |
| C18 | C17 | H13 | 109.7° | 109.5° |
| C18 | C17 | H14 | 109.7° | 109.5° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| C17 | C18 | H16 | 109.4° | 109.5° |
| C18 | C22 | C23 | 113.9° | 110.4° |
| C18 | C22 | N21 | 110.8° | 110.4° |
| C22 | C18 | H15 | 109.4° | 109.4° |
| C22 | C18 | H16 | 109.4° | 109.5° |
| C18 | C22 | H17 | 109.2° | 110.3° |
| C23 | C22 | N21 | 103.9° | 104.6° |
| C22 | C23 | C24 | 102.1° | 105.1° |
| C23 | C22 | H17 | 109.1° | 110.4° |
| C22 | C23 | H18 | 111.3° | 110.3° |
| C22 | C23 | H19 | 111.3° | 110.3° |
| C22 | N21 | C25 | 105.9° | 104.2° |
| N21 | C22 | H17 | 109.7° | 110.6° |
| C22 | N21 | H25 | 110.4° | 111.0° |
| C23 | C24 | C25 | 104.7° | 105.0° |
| C23 | C24 | F24 | 113.1° | 110.4° |
| C24 | C23 | H18 | 111.3° | 110.3° |
| C24 | C23 | H19 | 111.3° | 110.3° |
| C23 | C24 | H20 | 108.5° | 110.3° |
| N21 | C25 | C24 | 107.0° | 104.6° |
| N21 | C25 | H21 | 110.1° | 110.4° |
| N21 | C25 | H22 | 110.1° | 110.6° |
| C25 | N21 | H25 | 110.3° | 111.0° |
| C25 | C24 | F24 | 111.1° | 110.4° |
| C25 | C24 | H20 | 108.5° | 110.3° |
| C24 | C25 | H21 | 110.1° | 110.4° |
| C24 | C25 | H22 | 110.1° | 110.4° |
| F24 | C24 | H20 | 110.7° | 110.3° |
| H3 | C07 | H4 | 109.4° | 109.4° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 110.3° |
| H21 | C25 | H22 | 109.5° | 110.4° |
| H23 | N02 | H24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.2° | 179.9° |
| C07 | C04 | C03 | C02 | 179.7° | 180.0° |
| C07 | C04 | C05 | C06 | 179.5° | 180.0° |
| C07 | C04 | C03 | H1 | 0.3° | 0.0° |
| C07 | C04 | C05 | H2 | 0.5° | 0.0° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.0° |
| C04 | C07 | H4 | H5 | 120.0° | 120.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C04 | C03 | C02 | N02 | 179.8° | 180.0° |
| C04 | C03 | C02 | N01 | 1.4° | 0.2° |
| C03 | C04 | C05 | H2 | 179.7° | 179.9° |
| C03 | C04 | C07 | H3 | 89.6° | 90.0° |
| C03 | C04 | C07 | H4 | 150.4° | 150.0° |
| C03 | C04 | C07 | H5 | 30.4° | 30.0° |
| C05 | C04 | C03 | C02 | 1.0° | 0.1° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.2° | 0.2° |
| C04 | C05 | C06 | C08 | 179.5° | 180.0° |
| C05 | C04 | C03 | H1 | 179.0° | 180.0° |
| C05 | C04 | C07 | H3 | 89.6° | 90.0° |
| C05 | C04 | C07 | H4 | 30.4° | 30.0° |
| C05 | C04 | C07 | H5 | 150.4° | 149.9° |
| C03 | C02 | N02 | N01 | 178.4° | 179.8° |
| C03 | C02 | N01 | C06 | 0.9° | 0.4° |
| C03 | C02 | N02 | H23 | 178.4° | 179.7° |
| C03 | C02 | N02 | H24 | 58.4° | 0.2° |
| C05 | C06 | N01 | C02 | 0.1° | 0.4° |
| C05 | C06 | N01 | C08 | 179.7° | 179.8° |
| C05 | C06 | C08 | C09 | 62.3° | 125.0° |
| C05 | C06 | C08 | H6 | 57.3° | 115.0° |
| C05 | C06 | C08 | H7 | 178.1° | 5.0° |
| N02 | C02 | N01 | C06 | 179.3° | 179.7° |
| N02 | C02 | C03 | H1 | 0.2° | 0.0° |
| C02 | N02 | H23 | H24 | 120.0° | 179.9° |
| C02 | N01 | C06 | C08 | 179.8° | 179.8° |
| N01 | C02 | C03 | H1 | 178.6° | 179.8° |
| N01 | C02 | N02 | H23 | 0.0° | 0.1° |
| N01 | C02 | N02 | H24 | 120.0° | 180.0° |
| N01 | C06 | C08 | C09 | 118.0° | 54.8° |
| N01 | C06 | C05 | H2 | 179.8° | 179.8° |
| N01 | C06 | C08 | H6 | 122.4° | 65.2° |
| N01 | C06 | C08 | H7 | 1.6° | 174.8° |
| C06 | C08 | C09 | H6 | 119.6° | 120.0° |
| C06 | C08 | C09 | H7 | 119.6° | 120.0° |
| C06 | C08 | C09 | C11 | 153.3° | 180.0° |
| C08 | C06 | C05 | H2 | 0.5° | 0.0° |
| C06 | C08 | H6 | H7 | 121.2° | 120.0° |
| C06 | C08 | C09 | H8 | 86.1° | 59.9° |
| C06 | C08 | C09 | H9 | 32.7° | 60.1° |
| F13 | C13 | C12 | C14 | 180.0° | 180.0° |
| F13 | C13 | C12 | C11 | 179.6° | 180.0° |
| F13 | C13 | C14 | C15 | 179.8° | 179.9° |
| F13 | C13 | C12 | H10 | 0.4° | 0.1° |
| F13 | C13 | C14 | H11 | 0.2° | 0.1° |
| C08 | C09 | C11 | C12 | 135.7° | 89.7° |
| C08 | C09 | C11 | H8 | 120.6° | 120.1° |
| C08 | C09 | C11 | H9 | 120.6° | 120.0° |
| C08 | C09 | C11 | C16 | 44.3° | 90.0° |
| C09 | C08 | H6 | H7 | 121.1° | 120.0° |
| C08 | C09 | H8 | H9 | 118.1° | 120.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C09 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H11 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C09 | C16 | 180.0° | 179.7° |
| C12 | C11 | C16 | C15 | 0.5° | 0.5° |
| C12 | C11 | C09 | H8 | 103.7° | 150.3° |
| C12 | C11 | C09 | H9 | 15.1° | 30.3° |
| C12 | C11 | C16 | H12 | 179.5° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C15 | C17 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 179.6° | 180.0° |
| C09 | C11 | C16 | C15 | 179.5° | 179.8° |
| C11 | C09 | C08 | H6 | 33.7° | 60.0° |
| C11 | C09 | C08 | H7 | 87.1° | 60.0° |
| C11 | C09 | H8 | H9 | 118.1° | 120.0° |
| C09 | C11 | C12 | H10 | 0.1° | 0.1° |
| C09 | C11 | C16 | H12 | 0.5° | 0.0° |
| C11 | C16 | C15 | C14 | 0.7° | 0.5° |
| C11 | C16 | C15 | H12 | 180.0° | 179.8° |
| C11 | C16 | C15 | C17 | 179.7° | 179.7° |
| C16 | C11 | C09 | H8 | 76.3° | 30.0° |
| C16 | C11 | C09 | H9 | 164.9° | 150.0° |
| C16 | C11 | C12 | H10 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 179.6° | 179.7° |
| C14 | C15 | C17 | C18 | 17.4° | 90.0° |
| C14 | C15 | C16 | H12 | 179.3° | 179.7° |
| C14 | C15 | C17 | H13 | 102.5° | 150.0° |
| C14 | C15 | C17 | H14 | 137.3° | 30.0° |
| C16 | C15 | C17 | C18 | 163.0° | 89.8° |
| C16 | C15 | C14 | H11 | 179.7° | 179.8° |
| C16 | C15 | C17 | H13 | 77.1° | 30.3° |
| C16 | C15 | C17 | H14 | 43.1° | 150.2° |
| C15 | C17 | C18 | H13 | 119.9° | 120.0° |
| C15 | C17 | C18 | H14 | 119.9° | 119.9° |
| C15 | C17 | C18 | C22 | 136.3° | 179.9° |
| C17 | C15 | C14 | H11 | 0.1° | 0.1° |
| C17 | C15 | C16 | H12 | 0.3° | 0.0° |
| C15 | C17 | H13 | H14 | 120.4° | 119.9° |
| C15 | C17 | C18 | H15 | 16.2° | 60.0° |
| C15 | C17 | C18 | H16 | 103.7° | 60.0° |
| C17 | C18 | C22 | H15 | 120.0° | 119.9° |
| C17 | C18 | C22 | H16 | 120.0° | 120.0° |
| C17 | C18 | C22 | C23 | 163.9° | 175.0° |
| C17 | C18 | C22 | N21 | 79.3° | 69.8° |
| C18 | C17 | H13 | H14 | 120.4° | 120.0° |
| C17 | C18 | H15 | H16 | 119.8° | 120.0° |
| C17 | C18 | C22 | H17 | 41.7° | 52.7° |
| C18 | C22 | C23 | N21 | 120.7° | 118.8° |
| C18 | C22 | C23 | H17 | 122.3° | 122.2° |
| C18 | C22 | N21 | H17 | 120.6° | 122.4° |
| C18 | C22 | C23 | C24 | 161.3° | 142.7° |
| C18 | C22 | N21 | C25 | 158.5° | 158.3° |
| C22 | C18 | C17 | H13 | 103.8° | 60.0° |
| C22 | C18 | C17 | H14 | 16.4° | 60.0° |
| C22 | C18 | H15 | H16 | 119.9° | 120.0° |
| C18 | C22 | C23 | H18 | 42.5° | 23.8° |
| C18 | C22 | C23 | H19 | 79.9° | 98.4° |
| C18 | C22 | N21 | H25 | 82.1° | 82.2° |
| C23 | C22 | N21 | H17 | 116.6° | 118.8° |
| C22 | C23 | C24 | H18 | 118.8° | 118.9° |
| C22 | C23 | C24 | H19 | 118.8° | 118.9° |
| C23 | C22 | N21 | C25 | 35.7° | 39.5° |
| C22 | C23 | C24 | C25 | 29.9° | 0.0° |
| C22 | C23 | C24 | F24 | 151.1° | 118.9° |
| C23 | C22 | C18 | H15 | 76.0° | 65.1° |
| C23 | C22 | C18 | H16 | 43.9° | 55.0° |
| C22 | C23 | H18 | H19 | 123.5° | 122.2° |
| C22 | C23 | C24 | H20 | 85.8° | 118.9° |
| C23 | C22 | N21 | H25 | 155.1° | 159.0° |
| N21 | C22 | C23 | C24 | 40.5° | 23.8° |
| C22 | N21 | C25 | H25 | 119.4° | 119.5° |
| C22 | N21 | C25 | C24 | 16.4° | 39.5° |
| N21 | C22 | C18 | H15 | 40.8° | 50.1° |
| N21 | C22 | C18 | H16 | 160.7° | 170.2° |
| N21 | C22 | C23 | H18 | 78.3° | 95.1° |
| N21 | C22 | C23 | H19 | 159.3° | 142.8° |
| C22 | N21 | C25 | H21 | 103.2° | 158.2° |
| C22 | N21 | C25 | H22 | 136.0° | 79.3° |
| C23 | C24 | C25 | N21 | 9.0° | 23.9° |
| C23 | C24 | C25 | F24 | 122.4° | 118.9° |
| C23 | C24 | C25 | H20 | 115.7° | 118.9° |
| C23 | C24 | F24 | H20 | 121.9° | 122.2° |
| C24 | C23 | C22 | H17 | 76.5° | 95.1° |
| C24 | C23 | H18 | H19 | 123.4° | 122.2° |
| C23 | C24 | C25 | H21 | 128.7° | 142.7° |
| C23 | C24 | C25 | H22 | 110.6° | 95.1° |
| N21 | C25 | C24 | H21 | 119.6° | 118.8° |
| N21 | C25 | C24 | H22 | 119.6° | 119.0° |
| N21 | C25 | C24 | F24 | 131.5° | 95.0° |
| C25 | N21 | C22 | H17 | 80.9° | 79.3° |
| N21 | C25 | C24 | H20 | 106.6° | 142.8° |
| N21 | C25 | H21 | H22 | 121.1° | 122.5° |
| C25 | C24 | F24 | H20 | 120.6° | 122.2° |
| C25 | C24 | C23 | H18 | 88.9° | 119.0° |
| C25 | C24 | C23 | H19 | 148.7° | 118.9° |
| C24 | C25 | H21 | H22 | 121.1° | 122.3° |
| C24 | C25 | N21 | H25 | 135.9° | 159.1° |
| F24 | C24 | C23 | H18 | 32.3° | 0.0° |
| F24 | C24 | C23 | H19 | 90.1° | 122.2° |
| F24 | C24 | C25 | H21 | 108.9° | 23.7° |
| F24 | C24 | C25 | H22 | 11.9° | 146.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H6 | C08 | C09 | H8 | 154.3° | 179.9° |
| H6 | C08 | C09 | H9 | 86.9° | 60.0° |
| H7 | C08 | C09 | H8 | 33.5° | 60.1° |
| H7 | C08 | C09 | H9 | 152.3° | 179.9° |
| H13 | C17 | C18 | H15 | 136.1° | 179.9° |
| H13 | C17 | C18 | H16 | 16.2° | 60.0° |
| H14 | C17 | C18 | H15 | 103.6° | 59.9° |
| H14 | C17 | C18 | H16 | 136.5° | 180.0° |
| H15 | C18 | C22 | H17 | 161.7° | 172.7° |
| H16 | C18 | C22 | H17 | 78.3° | 67.3° |
| H17 | C22 | C23 | H18 | 164.7° | 146.0° |
| H17 | C22 | C23 | H19 | 42.3° | 23.8° |
| H17 | C22 | N21 | H25 | 38.5° | 40.2° |
| H18 | C23 | C24 | H20 | 155.4° | 122.2° |
| H19 | C23 | C24 | H20 | 33.1° | 0.0° |
| H20 | C24 | C25 | H21 | 13.0° | 98.5° |
| H20 | C24 | C25 | H22 | 133.8° | 23.8° |
| H21 | C25 | N21 | H25 | 16.2° | 82.2° |
| H22 | C25 | N21 | H25 | 104.5° | 40.2° |
