KLY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| N20 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | trip | 1.17Å | 1.19Å | |
| C17 | C15 | sing | 1.43Å | 1.30Å | |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| N20 | H8 | sing | 1.01Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C03 | H19 | sing | 1.08Å | 1.08Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C19 | 111.7° | 111.0° |
| N20 | C21 | H5 | 109.5° | 109.4° |
| N20 | C21 | H6 | 109.5° | 109.5° |
| N20 | C21 | H7 | 109.5° | 109.5° |
| C21 | N20 | H8 | 108.9° | 111.0° |
| N20 | C19 | C18 | 110.7° | 109.5° |
| N20 | C19 | H3 | 109.2° | 109.5° |
| N20 | C19 | H4 | 109.2° | 109.5° |
| C19 | N20 | H8 | 108.9° | 111.0° |
| C19 | C18 | C17 | 173.8° | 180.0° |
| C18 | C19 | H3 | 109.2° | 109.5° |
| C18 | C19 | H4 | 109.2° | 109.4° |
| C18 | C17 | C15 | 177.0° | 180.0° |
| C17 | C15 | C16 | 121.7° | 120.1° |
| C17 | C15 | C14 | 119.2° | 120.1° |
| C16 | C15 | C14 | 119.2° | 119.8° |
| C15 | C16 | C11 | 120.7° | 119.9° |
| C15 | C16 | H10 | 119.6° | 120.1° |
| C15 | C14 | C13 | 119.7° | 119.8° |
| C15 | C14 | H1 | 120.2° | 120.1° |
| C16 | C11 | C09 | 122.6° | 119.9° |
| C16 | C11 | C12 | 119.9° | 120.2° |
| C11 | C16 | H10 | 119.6° | 120.1° |
| N02 | C02 | N01 | 118.6° | 119.7° |
| N02 | C02 | C03 | 121.2° | 119.7° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.4° | 120.0° |
| C06 | C08 | C09 | 101.5° | 109.5° |
| C08 | C06 | N01 | 118.9° | 119.6° |
| C08 | C06 | C05 | 120.6° | 119.6° |
| C06 | C08 | H13 | 111.4° | 109.5° |
| C06 | C08 | H14 | 111.4° | 109.4° |
| C08 | C09 | C11 | 114.1° | 109.5° |
| C08 | C09 | H11 | 108.3° | 109.5° |
| C08 | C09 | H12 | 108.3° | 109.4° |
| C09 | C08 | H13 | 111.4° | 109.5° |
| C09 | C08 | H14 | 111.4° | 109.5° |
| C02 | N01 | C06 | 121.5° | 121.6° |
| N01 | C02 | C03 | 120.2° | 120.5° |
| N01 | C06 | C05 | 120.5° | 120.9° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C14 | C13 | F13 | 120.1° | 120.0° |
| C13 | C14 | H1 | 120.2° | 120.1° |
| C02 | C03 | C04 | 119.2° | 119.1° |
| C02 | C03 | H19 | 120.4° | 120.4° |
| C06 | C05 | C04 | 119.3° | 119.3° |
| C06 | C05 | H15 | 120.4° | 120.3° |
| C09 | C11 | C12 | 117.4° | 119.9° |
| C11 | C09 | H11 | 108.3° | 109.5° |
| C11 | C09 | H12 | 108.3° | 109.5° |
| C11 | C12 | C13 | 120.0° | 120.3° |
| C11 | C12 | H2 | 120.0° | 119.9° |
| C12 | C13 | F13 | 119.4° | 120.0° |
| C13 | C12 | H2 | 120.0° | 119.8° |
| C03 | C04 | C05 | 119.3° | 118.5° |
| C03 | C04 | C07 | 121.3° | 120.7° |
| C04 | C03 | H19 | 120.4° | 120.4° |
| C05 | C04 | C07 | 119.4° | 120.8° |
| C04 | C05 | H15 | 120.3° | 120.3° |
| C04 | C07 | H16 | 109.5° | 109.5° |
| C04 | C07 | H17 | 109.5° | 109.5° |
| C04 | C07 | H18 | 109.5° | 109.4° |
| H3 | C19 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H11 | C09 | H12 | 109.4° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.5° | 109.5° |
| H16 | C07 | H18 | 109.4° | 109.5° |
| H17 | C07 | H18 | 109.5° | 109.4° |
| H20 | N02 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C19 | H8 | 120.3° | 123.9° |
| C21 | N20 | C19 | C18 | 86.2° | 180.0° |
| C21 | N20 | C19 | H3 | 153.6° | 60.0° |
| C21 | N20 | C19 | H4 | 33.9° | 60.0° |
| N20 | C21 | H5 | H6 | 120.0° | 119.9° |
| N20 | C21 | H5 | H7 | 120.0° | 120.0° |
| N20 | C21 | H6 | H7 | 120.0° | 120.0° |
| N20 | C19 | C18 | H3 | 120.2° | 120.0° |
| N20 | C19 | C18 | H4 | 120.2° | 120.0° |
| N20 | C19 | C18 | C17 | 174.9° | 11.8° |
| N20 | C19 | H3 | H4 | 119.4° | 120.0° |
| C19 | N20 | C21 | H5 | 180.0° | 179.9° |
| C19 | N20 | C21 | H6 | 60.0° | 60.0° |
| C19 | N20 | C21 | H7 | 60.0° | 60.0° |
| C19 | C18 | C17 | C15 | 140.7° | 167.7° |
| C18 | C19 | H3 | H4 | 119.5° | 120.0° |
| C18 | C19 | N20 | H8 | 34.1° | 56.1° |
| C18 | C17 | C15 | C16 | 34.9° | 120.6° |
| C18 | C17 | C15 | C14 | 144.1° | 59.8° |
| C17 | C18 | C19 | H3 | 54.8° | 108.2° |
| C17 | C18 | C19 | H4 | 64.9° | 131.8° |
| C17 | C15 | C16 | C14 | 178.9° | 179.6° |
| C17 | C15 | C16 | C11 | 178.6° | 179.7° |
| C17 | C15 | C14 | C13 | 178.8° | 179.7° |
| C17 | C15 | C14 | H1 | 1.2° | 0.3° |
| C17 | C15 | C16 | H10 | 1.4° | 0.4° |
| C15 | C16 | C11 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C16 | C11 | C09 | 179.5° | 180.0° |
| C15 | C16 | C11 | C12 | 0.3° | 0.0° |
| C16 | C15 | C14 | H1 | 179.8° | 180.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.1° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | F13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H10 | 179.7° | 180.0° |
| C16 | C11 | C09 | C08 | 0.8° | 90.0° |
| C16 | C11 | C09 | C12 | 179.7° | 179.9° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C16 | C11 | C12 | H2 | 180.0° | 180.0° |
| C16 | C11 | C09 | H11 | 121.5° | 30.0° |
| C16 | C11 | C09 | H12 | 119.9° | 150.0° |
| N02 | C02 | N01 | C03 | 179.7° | 179.7° |
| N02 | C02 | N01 | C06 | 178.9° | 179.8° |
| N02 | C02 | C03 | C04 | 179.3° | 180.0° |
| N02 | C02 | C03 | H19 | 0.7° | 0.1° |
| C02 | N02 | H20 | H21 | 120.0° | 180.0° |
| C06 | C08 | C09 | H13 | 118.7° | 120.0° |
| C06 | C08 | C09 | H14 | 118.7° | 120.0° |
| C08 | C06 | N01 | C02 | 178.2° | 179.7° |
| C08 | C06 | N01 | C05 | 175.9° | 179.8° |
| C06 | C08 | C09 | C11 | 176.9° | 180.0° |
| C08 | C06 | C05 | C04 | 177.3° | 180.0° |
| C06 | C08 | C09 | H11 | 56.2° | 60.0° |
| C06 | C08 | C09 | H12 | 62.4° | 60.0° |
| C06 | C08 | H13 | H14 | 123.7° | 120.0° |
| C08 | C06 | C05 | H15 | 2.7° | 0.0° |
| C09 | C08 | C06 | N01 | 78.0° | 55.2° |
| C09 | C08 | C06 | C05 | 97.8° | 125.0° |
| C08 | C09 | C11 | H11 | 120.7° | 120.0° |
| C08 | C09 | C11 | H12 | 120.7° | 120.0° |
| C08 | C09 | C11 | C12 | 179.4° | 89.9° |
| C08 | C09 | H11 | H12 | 117.9° | 120.0° |
| C09 | C08 | H13 | H14 | 123.7° | 120.0° |
| C02 | N01 | C06 | C05 | 2.3° | 0.5° |
| N01 | C02 | C03 | C04 | 0.4° | 0.3° |
| N01 | C02 | C03 | H19 | 179.6° | 179.8° |
| N01 | C02 | N02 | H20 | 0.0° | 179.7° |
| N01 | C02 | N02 | H21 | 120.0° | 0.3° |
| C06 | N01 | C02 | C03 | 1.4° | 0.5° |
| N01 | C06 | C05 | C04 | 1.5° | 0.3° |
| N01 | C06 | C08 | H13 | 40.7° | 175.3° |
| N01 | C06 | C08 | H14 | 163.2° | 64.8° |
| N01 | C06 | C05 | H15 | 178.6° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | F13 | 179.8° | 179.9° |
| C14 | C13 | C12 | H2 | 179.9° | 180.0° |
| C02 | C03 | C04 | H19 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.1° | 0.1° |
| C02 | C03 | C04 | C07 | 179.4° | 179.9° |
| C03 | C02 | N02 | H20 | 179.7° | 0.0° |
| C03 | C02 | N02 | H21 | 59.7° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C04 | H15 | 180.0° | 179.9° |
| C06 | C05 | C04 | C07 | 178.5° | 179.9° |
| C05 | C06 | C08 | H13 | 143.4° | 5.0° |
| C05 | C06 | C08 | H14 | 20.9° | 115.0° |
| C09 | C11 | C12 | C13 | 179.7° | 180.0° |
| C09 | C11 | C12 | H2 | 0.3° | 0.0° |
| C09 | C11 | C16 | H10 | 0.5° | 0.0° |
| C11 | C09 | H11 | H12 | 117.9° | 120.0° |
| C11 | C09 | C08 | H13 | 64.4° | 60.0° |
| C11 | C09 | C08 | H14 | 58.2° | 60.0° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C11 | C12 | C13 | F13 | 179.8° | 180.0° |
| C12 | C11 | C16 | H10 | 179.7° | 179.9° |
| C12 | C11 | C09 | H11 | 58.7° | 150.0° |
| C12 | C11 | C09 | H12 | 59.9° | 30.0° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| F13 | C13 | C14 | H1 | 0.2° | 0.0° |
| F13 | C13 | C12 | H2 | 0.1° | 0.1° |
| C03 | C04 | C05 | C07 | 178.3° | 179.9° |
| C03 | C04 | C05 | H15 | 179.7° | 180.0° |
| C03 | C04 | C07 | H16 | 90.9° | 90.0° |
| C03 | C04 | C07 | H17 | 149.1° | 30.1° |
| C03 | C04 | C07 | H18 | 29.1° | 150.0° |
| C05 | C04 | C07 | H16 | 90.9° | 89.9° |
| C05 | C04 | C07 | H17 | 29.2° | 150.0° |
| C05 | C04 | C07 | H18 | 149.2° | 30.1° |
| C05 | C04 | C03 | H19 | 178.9° | 180.0° |
| C07 | C04 | C05 | H15 | 1.4° | 0.1° |
| C04 | C07 | H16 | H17 | 120.0° | 120.0° |
| C04 | C07 | H16 | H18 | 120.0° | 120.0° |
| C04 | C07 | H17 | H18 | 120.0° | 119.9° |
| C07 | C04 | C03 | H19 | 0.6° | 0.1° |
| H3 | C19 | N20 | H8 | 86.1° | 176.1° |
| H4 | C19 | N20 | H8 | 154.3° | 63.9° |
| H5 | C21 | H6 | H7 | 120.0° | 120.1° |
| H5 | C21 | N20 | H8 | 59.6° | 56.1° |
| H6 | C21 | N20 | H8 | 60.4° | 63.9° |
| H7 | C21 | N20 | H8 | 179.6° | 176.1° |
| H11 | C09 | C08 | H13 | 174.9° | 180.0° |
| H11 | C09 | C08 | H14 | 62.5° | 60.0° |
| H12 | C09 | C08 | H13 | 56.3° | 60.0° |
| H12 | C09 | C08 | H14 | 178.9° | 180.0° |
| H16 | C07 | H17 | H18 | 120.0° | 120.0° |
