KL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| F15 | C15 | sing | 1.35Å | 1.34Å | |
| C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| F16 | C16 | sing | 1.35Å | 1.35Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N20 | sing | 1.47Å | 1.47Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| N20 | C22 | sing | 1.47Å | 1.46Å | |
| C14 | 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 | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 119.1° | 120.7° |
| C07 | C04 | C03 | 121.8° | 120.7° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C05 | C04 | C03 | 119.0° | 118.5° |
| C04 | C05 | C06 | 120.1° | 119.3° |
| C04 | C05 | H2 | 119.9° | 120.3° |
| C04 | C03 | C02 | 118.9° | 119.1° |
| C04 | C03 | H12 | 120.5° | 120.5° |
| C05 | C06 | C08 | 119.6° | 119.6° |
| C05 | C06 | N01 | 120.1° | 120.9° |
| C06 | C05 | H2 | 120.0° | 120.4° |
| C03 | C02 | N01 | 120.6° | 120.6° |
| C03 | C02 | N02 | 120.9° | 119.7° |
| C02 | C03 | H12 | 120.5° | 120.5° |
| C08 | C06 | N01 | 120.3° | 119.5° |
| C06 | C08 | C09 | 106.7° | 109.5° |
| C06 | C08 | H6 | 110.2° | 109.5° |
| C06 | C08 | H7 | 110.1° | 109.4° |
| C06 | N01 | C02 | 121.2° | 121.6° |
| F15 | C15 | C16 | 119.7° | 120.0° |
| F15 | C15 | C14 | 119.9° | 120.1° |
| N01 | C02 | N02 | 118.5° | 119.7° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N02 | H25 | 109.5° | 120.0° |
| F16 | C16 | C15 | 120.9° | 120.1° |
| F16 | C16 | C11 | 119.0° | 120.1° |
| C08 | C09 | C11 | 112.6° | 109.4° |
| C09 | C08 | H6 | 110.1° | 109.5° |
| C09 | C08 | H7 | 110.2° | 109.5° |
| C08 | C09 | H13 | 108.7° | 109.4° |
| C08 | C09 | H14 | 108.7° | 109.5° |
| C16 | C15 | C14 | 120.4° | 119.9° |
| C15 | C16 | C11 | 120.0° | 119.9° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | H1 | 120.3° | 120.0° |
| C16 | C11 | C09 | 117.6° | 120.0° |
| C16 | C11 | C12 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.1° |
| C14 | C13 | C17 | 119.8° | 120.0° |
| C13 | C14 | H1 | 120.2° | 120.0° |
| C09 | C11 | C12 | 122.3° | 120.0° |
| C11 | C09 | H13 | 108.7° | 109.5° |
| C11 | C09 | H14 | 108.6° | 109.4° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C11 | C12 | H15 | 120.1° | 119.9° |
| C12 | C13 | C17 | 120.1° | 120.0° |
| C13 | C12 | H15 | 120.1° | 120.0° |
| C13 | C17 | C18 | 108.6° | 109.4° |
| C13 | C17 | H8 | 109.7° | 109.5° |
| C13 | C17 | H9 | 109.7° | 109.5° |
| C17 | C18 | C19 | 110.3° | 109.5° |
| C18 | C17 | H8 | 109.7° | 109.4° |
| C18 | C17 | H9 | 109.7° | 109.5° |
| C17 | C18 | H10 | 109.3° | 109.4° |
| C17 | C18 | H11 | 109.2° | 109.5° |
| C18 | C19 | N20 | 109.5° | 109.5° |
| C19 | C18 | H10 | 109.2° | 109.5° |
| C19 | C18 | H11 | 109.3° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.4° |
| C18 | C19 | H17 | 109.4° | 109.5° |
| C19 | N20 | C21 | 110.0° | 111.0° |
| C19 | N20 | C22 | 107.8° | 111.0° |
| N20 | C19 | H16 | 109.5° | 109.5° |
| N20 | C19 | H17 | 109.5° | 109.5° |
| C21 | N20 | C22 | 108.8° | 111.0° |
| N20 | C21 | H18 | 109.5° | 109.5° |
| N20 | C21 | H19 | 109.5° | 109.5° |
| N20 | C21 | H20 | 109.5° | 109.4° |
| N20 | C22 | H21 | 109.5° | 109.4° |
| N20 | C22 | H22 | 109.5° | 109.5° |
| N20 | C22 | H23 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.4° |
| H3 | C07 | H5 | 109.4° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H20 | 109.4° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H21 | C22 | H23 | 109.4° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H24 | N02 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | C03 | 178.5° | 179.9° |
| C07 | C04 | C05 | C06 | 178.6° | 179.7° |
| C07 | C04 | C03 | C02 | 179.4° | 180.0° |
| C07 | C04 | C05 | H2 | 1.4° | 0.2° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.1° |
| C04 | C07 | H4 | H5 | 120.0° | 120.1° |
| C07 | C04 | C03 | H12 | 0.6° | 0.1° |
| C04 | C05 | C06 | H2 | 180.0° | 179.6° |
| C05 | C04 | C03 | C02 | 0.9° | 0.1° |
| C04 | C05 | C06 | C08 | 179.8° | 179.5° |
| C04 | C05 | C06 | N01 | 0.9° | 0.5° |
| C05 | C04 | C07 | H3 | 90.7° | 90.0° |
| C05 | C04 | C07 | H4 | 149.3° | 150.1° |
| C05 | C04 | C07 | H5 | 29.3° | 30.0° |
| C05 | C04 | C03 | H12 | 179.1° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.2° |
| C04 | C03 | C02 | H12 | 180.0° | 179.9° |
| C04 | C03 | C02 | N01 | 0.7° | 0.0° |
| C04 | C03 | C02 | N02 | 180.0° | 179.7° |
| C03 | C04 | C05 | H2 | 179.9° | 179.7° |
| C03 | C04 | C07 | H3 | 90.8° | 89.9° |
| C03 | C04 | C07 | H4 | 29.2° | 30.1° |
| C03 | C04 | C07 | H5 | 149.2° | 150.1° |
| C05 | C06 | C08 | N01 | 179.4° | 180.0° |
| C05 | C06 | N01 | C02 | 1.1° | 0.6° |
| C05 | C06 | C08 | C09 | 87.4° | 125.0° |
| C05 | C06 | C08 | H6 | 32.2° | 115.0° |
| C05 | C06 | C08 | H7 | 153.0° | 5.0° |
| C03 | C02 | N01 | C06 | 0.2° | 0.3° |
| C03 | C02 | N01 | N02 | 179.3° | 179.7° |
| C03 | C02 | N02 | H24 | 179.3° | 179.7° |
| C03 | C02 | N02 | H25 | 59.2° | 0.3° |
| C08 | C06 | N01 | C02 | 179.6° | 179.4° |
| C06 | C08 | C09 | H6 | 119.6° | 120.0° |
| C06 | C08 | C09 | H7 | 119.6° | 119.9° |
| C06 | C08 | C09 | C11 | 130.0° | 180.0° |
| C08 | C06 | C05 | H2 | 0.2° | 0.0° |
| C06 | C08 | H6 | H7 | 121.3° | 119.9° |
| C06 | C08 | C09 | H13 | 109.5° | 60.0° |
| C06 | C08 | C09 | H14 | 9.6° | 60.0° |
| C06 | N01 | C02 | N02 | 179.0° | 180.0° |
| N01 | C06 | C08 | C09 | 92.0° | 55.0° |
| N01 | C06 | C05 | H2 | 179.1° | 180.0° |
| N01 | C06 | C08 | H6 | 148.5° | 65.0° |
| N01 | C06 | C08 | H7 | 27.6° | 175.0° |
| F15 | C15 | C16 | F16 | 1.3° | 0.0° |
| F15 | C15 | C16 | C14 | 179.5° | 179.9° |
| F15 | C15 | C16 | C11 | 178.7° | 179.9° |
| F15 | C15 | C14 | C13 | 179.8° | 179.7° |
| F15 | C15 | C14 | H1 | 0.2° | 0.1° |
| N01 | C02 | C03 | H12 | 179.2° | 180.0° |
| N01 | C02 | N02 | H24 | 0.0° | 0.0° |
| N01 | C02 | N02 | H25 | 120.0° | 180.0° |
| N02 | C02 | C03 | H12 | 0.0° | 0.3° |
| C02 | N02 | H24 | H25 | 120.0° | 180.0° |
| F16 | C16 | C15 | C11 | 177.4° | 180.0° |
| F16 | C16 | C15 | C14 | 179.2° | 180.0° |
| F16 | C16 | C11 | C09 | 1.5° | 0.0° |
| F16 | C16 | C11 | C12 | 179.4° | 179.7° |
| C08 | C09 | C11 | C16 | 102.6° | 80.3° |
| C08 | C09 | C11 | H13 | 120.5° | 120.0° |
| C08 | C09 | C11 | H14 | 120.5° | 120.0° |
| C08 | C09 | C11 | C12 | 78.4° | 100.0° |
| C09 | C08 | H6 | H7 | 121.3° | 120.1° |
| C08 | C09 | H13 | H14 | 118.6° | 120.0° |
| C16 | C15 | C14 | C13 | 0.7° | 0.3° |
| C15 | C16 | C11 | C09 | 179.0° | 180.0° |
| C15 | C16 | C11 | C12 | 2.0° | 0.3° |
| C16 | C15 | C14 | H1 | 179.3° | 180.0° |
| C14 | C15 | C16 | C11 | 1.8° | 0.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 0.1° | 0.4° |
| C15 | C14 | C13 | C17 | 179.8° | 179.7° |
| C16 | C11 | C09 | C12 | 179.0° | 179.7° |
| C16 | C11 | C12 | C13 | 1.2° | 0.3° |
| C16 | C11 | C09 | H13 | 136.9° | 39.7° |
| C16 | C11 | C09 | H14 | 17.8° | 159.7° |
| C16 | C11 | C12 | H15 | 178.8° | 179.8° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | C17 | 179.8° | 179.9° |
| C14 | C13 | C17 | C18 | 69.8° | 90.1° |
| C14 | C13 | C17 | H8 | 50.1° | 29.9° |
| C14 | C13 | C17 | H9 | 170.3° | 149.9° |
| C14 | C13 | C12 | H15 | 179.8° | 179.9° |
| C09 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C09 | C08 | H6 | 10.4° | 60.0° |
| C11 | C09 | C08 | H7 | 110.4° | 60.0° |
| C11 | C09 | H13 | H14 | 118.5° | 120.0° |
| C09 | C11 | C12 | H15 | 0.2° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C17 | 180.0° | 180.0° |
| C12 | C11 | C09 | H13 | 42.1° | 140.0° |
| C12 | C11 | C09 | H14 | 161.2° | 20.0° |
| C12 | C13 | C17 | C18 | 110.1° | 90.0° |
| C12 | C13 | C14 | H1 | 179.9° | 180.0° |
| C12 | C13 | C17 | H8 | 130.1° | 150.0° |
| C12 | C13 | C17 | H9 | 9.8° | 30.0° |
| C13 | C17 | C18 | H8 | 119.9° | 120.0° |
| C13 | C17 | C18 | H9 | 119.9° | 120.0° |
| C13 | C17 | C18 | C19 | 174.5° | 180.0° |
| C17 | C13 | C14 | H1 | 0.2° | 0.1° |
| C13 | C17 | H8 | H9 | 120.4° | 120.0° |
| C13 | C17 | C18 | H10 | 54.4° | 60.0° |
| C13 | C17 | C18 | H11 | 65.4° | 60.0° |
| C17 | C13 | C12 | H15 | 0.0° | 0.0° |
| C17 | C18 | C19 | H10 | 120.1° | 120.0° |
| C17 | C18 | C19 | H11 | 120.1° | 120.0° |
| C17 | C18 | C19 | N20 | 82.8° | 180.0° |
| C18 | C17 | H8 | H9 | 120.4° | 120.0° |
| C17 | C18 | H10 | H11 | 119.6° | 120.0° |
| C17 | C18 | C19 | H16 | 157.1° | 60.0° |
| C17 | C18 | C19 | H17 | 37.1° | 60.0° |
| C18 | C19 | N20 | H16 | 120.0° | 120.0° |
| C18 | C19 | N20 | H17 | 120.0° | 120.1° |
| C18 | C19 | N20 | C21 | 168.3° | 66.0° |
| C18 | C19 | N20 | C22 | 73.2° | 170.0° |
| C19 | C18 | C17 | H8 | 65.6° | 60.1° |
| C19 | C18 | C17 | H9 | 54.7° | 60.0° |
| C19 | C18 | H10 | H11 | 119.6° | 120.1° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C19 | N20 | C21 | C22 | 117.9° | 124.0° |
| N20 | C19 | C18 | H10 | 37.3° | 60.1° |
| N20 | C19 | C18 | H11 | 157.0° | 59.9° |
| N20 | C19 | H16 | H17 | 120.0° | 120.0° |
| C19 | N20 | C21 | H18 | 180.0° | 60.0° |
| C19 | N20 | C21 | H19 | 60.0° | 180.0° |
| C19 | N20 | C21 | H20 | 60.0° | 60.0° |
| C19 | N20 | C22 | H21 | 180.0° | 60.0° |
| C19 | N20 | C22 | H22 | 60.0° | 179.9° |
| C19 | N20 | C22 | H23 | 60.0° | 60.0° |
| C21 | N20 | C19 | H16 | 71.7° | 53.9° |
| C21 | N20 | C19 | H17 | 48.3° | 173.9° |
| N20 | C21 | H18 | H19 | 120.0° | 120.0° |
| N20 | C21 | H18 | H20 | 120.0° | 120.0° |
| N20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C21 | N20 | C22 | H21 | 60.8° | 176.1° |
| C21 | N20 | C22 | H22 | 179.2° | 56.1° |
| C21 | N20 | C22 | H23 | 59.2° | 64.0° |
| C22 | N20 | C19 | H16 | 46.8° | 70.0° |
| C22 | N20 | C19 | H17 | 166.8° | 50.0° |
| C22 | N20 | C21 | H18 | 62.2° | 64.0° |
| C22 | N20 | C21 | H19 | 57.9° | 56.1° |
| C22 | N20 | C21 | H20 | 177.9° | 176.0° |
| N20 | C22 | H21 | H22 | 120.0° | 120.0° |
| N20 | C22 | H21 | H23 | 120.0° | 120.0° |
| N20 | C22 | H22 | H23 | 120.0° | 120.0° |
| H3 | C07 | H4 | H5 | 120.0° | 119.9° |
| H6 | C08 | C09 | H13 | 130.9° | 60.0° |
| H6 | C08 | C09 | H14 | 110.0° | 180.0° |
| H7 | C08 | C09 | H13 | 10.1° | 180.0° |
| H7 | C08 | C09 | H14 | 129.1° | 60.0° |
| H8 | C17 | C18 | H10 | 174.3° | 180.0° |
| H8 | C17 | C18 | H11 | 54.5° | 60.0° |
| H9 | C17 | C18 | H10 | 65.4° | 60.0° |
| H9 | C17 | C18 | H11 | 174.8° | 180.0° |
| H10 | C18 | C19 | H16 | 82.8° | 180.0° |
| H10 | C18 | C19 | H17 | 157.3° | 60.0° |
| H11 | C18 | C19 | H16 | 37.0° | 60.0° |
| H11 | C18 | C19 | H17 | 83.0° | 180.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
| H21 | C22 | H22 | H23 | 120.0° | 120.0° |
