KMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N20 | sing | 1.47Å | 1.47Å | |
| N20 | C19 | sing | 1.47Å | 1.46Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| F15 | C15 | sing | 1.35Å | 1.35Å | |
| F16 | C16 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| N01 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.50Å | |
| C12 | F12 | sing | 1.35Å | 1.35Å | |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.08Å | 1.08Å | |
| C05 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N20 | C19 | 105.7° | 111.0° |
| C22 | N20 | C21 | 111.8° | 111.0° |
| N20 | C22 | H20 | 109.5° | 109.5° |
| N20 | C22 | H21 | 109.5° | 109.5° |
| N20 | C22 | H22 | 109.5° | 109.5° |
| C19 | N20 | C21 | 107.9° | 111.0° |
| N20 | C19 | C18 | 109.0° | 109.5° |
| N20 | C19 | H13 | 109.6° | 109.4° |
| N20 | C19 | H14 | 109.6° | 109.5° |
| N20 | C21 | H15 | 109.5° | 109.4° |
| N20 | C21 | H16 | 109.5° | 109.5° |
| N20 | C21 | H17 | 109.5° | 109.5° |
| C19 | C18 | C17 | 113.1° | 109.5° |
| C19 | C18 | H4 | 108.5° | 109.5° |
| C19 | C18 | H5 | 108.5° | 109.4° |
| C18 | C19 | H13 | 109.6° | 109.5° |
| C18 | C19 | H14 | 109.6° | 109.4° |
| F15 | C15 | C16 | 120.3° | 120.1° |
| F15 | C15 | C14 | 119.5° | 120.0° |
| F16 | C16 | C15 | 115.9° | 120.0° |
| F16 | C16 | C11 | 124.0° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C15 | C16 | C11 | 120.1° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.1° |
| C15 | C14 | H1 | 120.3° | 120.0° |
| C16 | C11 | C09 | 128.7° | 120.0° |
| C16 | C11 | C12 | 119.3° | 120.0° |
| C18 | C17 | C13 | 107.0° | 109.5° |
| C18 | C17 | H2 | 110.1° | 109.5° |
| C18 | C17 | H3 | 110.1° | 109.4° |
| C17 | C18 | H4 | 108.6° | 109.5° |
| C17 | C18 | H5 | 108.6° | 109.4° |
| C09 | C08 | C06 | 110.0° | 109.5° |
| C08 | C09 | C11 | 113.6° | 109.5° |
| C09 | C08 | H9 | 109.3° | 109.5° |
| C09 | C08 | H10 | 109.3° | 109.4° |
| C08 | C09 | H11 | 108.5° | 109.4° |
| C08 | C09 | H12 | 108.4° | 109.5° |
| C08 | C06 | N01 | 121.0° | 119.5° |
| C08 | C06 | C05 | 118.1° | 119.6° |
| C06 | C08 | H9 | 109.3° | 109.5° |
| C06 | C08 | H10 | 109.3° | 109.5° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C14 | C13 | C17 | 118.7° | 120.0° |
| C13 | C14 | H1 | 120.3° | 120.0° |
| C09 | C11 | C12 | 112.0° | 120.0° |
| C11 | C09 | H11 | 108.4° | 109.5° |
| C11 | C09 | H12 | 108.5° | 109.5° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C11 | C12 | F12 | 118.0° | 120.0° |
| C06 | N01 | C02 | 121.1° | 121.6° |
| N01 | C06 | C05 | 120.9° | 120.9° |
| N01 | C02 | N02 | 118.6° | 119.7° |
| N01 | C02 | C03 | 120.1° | 120.6° |
| C12 | C13 | C17 | 120.8° | 120.0° |
| C13 | C12 | F12 | 121.4° | 120.0° |
| C13 | C17 | H2 | 110.1° | 109.5° |
| C13 | C17 | H3 | 110.1° | 109.5° |
| N02 | C02 | C03 | 121.3° | 119.7° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C06 | C05 | C04 | 119.1° | 119.3° |
| C06 | C05 | H19 | 120.4° | 120.3° |
| C02 | C03 | C04 | 118.8° | 119.1° |
| C02 | C03 | H18 | 120.6° | 120.5° |
| C05 | C04 | C03 | 119.9° | 118.5° |
| C05 | C04 | C07 | 117.1° | 120.7° |
| C04 | C05 | H19 | 120.4° | 120.3° |
| C03 | C04 | C07 | 123.0° | 120.7° |
| C04 | C03 | H18 | 120.6° | 120.5° |
| C04 | C07 | H6 | 109.5° | 109.5° |
| C04 | C07 | H7 | 109.4° | 109.5° |
| C04 | C07 | H8 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.4° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.4° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.4° | 109.4° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H15 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.4° | 109.5° |
| H23 | N02 | H24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N20 | C19 | C21 | 119.8° | 124.0° |
| C22 | N20 | C19 | C18 | 59.1° | 170.0° |
| C22 | N20 | C19 | H13 | 60.9° | 70.0° |
| C22 | N20 | C19 | H14 | 179.0° | 50.0° |
| C22 | N20 | C21 | H15 | 180.0° | 60.0° |
| C22 | N20 | C21 | H16 | 60.0° | 180.0° |
| C22 | N20 | C21 | H17 | 60.0° | 59.9° |
| N20 | C22 | H20 | H21 | 120.0° | 120.0° |
| N20 | C22 | H20 | H22 | 120.0° | 120.0° |
| N20 | C22 | H21 | H22 | 120.0° | 120.0° |
| N20 | C19 | C18 | H13 | 119.9° | 120.0° |
| N20 | C19 | C18 | H14 | 119.9° | 120.0° |
| N20 | C19 | C18 | C17 | 138.5° | 179.9° |
| N20 | C19 | C18 | H4 | 18.0° | 60.0° |
| N20 | C19 | C18 | H5 | 101.0° | 60.0° |
| N20 | C19 | H13 | H14 | 120.2° | 120.0° |
| C19 | N20 | C21 | H15 | 64.2° | 176.0° |
| C19 | N20 | C21 | H16 | 175.8° | 56.1° |
| C19 | N20 | C21 | H17 | 55.8° | 64.0° |
| C19 | N20 | C22 | H20 | 180.0° | 60.0° |
| C19 | N20 | C22 | H21 | 60.0° | 180.0° |
| C19 | N20 | C22 | H22 | 60.0° | 60.0° |
| C21 | N20 | C19 | C18 | 60.7° | 66.0° |
| C21 | N20 | C19 | H13 | 179.4° | 54.0° |
| C21 | N20 | C19 | H14 | 59.2° | 174.0° |
| N20 | C21 | H15 | H16 | 120.0° | 120.0° |
| N20 | C21 | H15 | H17 | 120.0° | 120.0° |
| N20 | C21 | H16 | H17 | 120.0° | 120.1° |
| C21 | N20 | C22 | H20 | 62.9° | 176.1° |
| C21 | N20 | C22 | H21 | 177.1° | 56.1° |
| C21 | N20 | C22 | H22 | 57.2° | 63.9° |
| C19 | C18 | C17 | H4 | 120.5° | 120.1° |
| C19 | C18 | C17 | H5 | 120.5° | 119.9° |
| C19 | C18 | C17 | C13 | 44.3° | 180.0° |
| C19 | C18 | C17 | H2 | 75.3° | 59.9° |
| C19 | C18 | C17 | H3 | 164.0° | 60.0° |
| C19 | C18 | H4 | H5 | 118.3° | 119.9° |
| C18 | C19 | H13 | H14 | 120.2° | 120.0° |
| F15 | C15 | C16 | F16 | 0.1° | 0.0° |
| F15 | C15 | C16 | C14 | 179.8° | 180.0° |
| F15 | C15 | C16 | C11 | 179.8° | 180.0° |
| F15 | C15 | C14 | C13 | 179.5° | 179.7° |
| F15 | C15 | C14 | H1 | 0.5° | 0.0° |
| F16 | C16 | C15 | C11 | 179.9° | 179.9° |
| F16 | C16 | C15 | C14 | 179.9° | 180.0° |
| F16 | C16 | C11 | C09 | 0.2° | 0.0° |
| F16 | C16 | C11 | C12 | 179.2° | 179.7° |
| C16 | C15 | C14 | C13 | 0.3° | 0.3° |
| C15 | C16 | C11 | C09 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.2° |
| C16 | C15 | C14 | H1 | 179.7° | 179.9° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C15 | C14 | C13 | C17 | 179.5° | 179.7° |
| C16 | C11 | C09 | C08 | 7.3° | 90.2° |
| C16 | C11 | C09 | C12 | 179.0° | 179.7° |
| C16 | C11 | C12 | C13 | 1.2° | 0.2° |
| C16 | C11 | C12 | F12 | 179.6° | 179.8° |
| C16 | C11 | C09 | H11 | 128.0° | 29.7° |
| C16 | C11 | C09 | H12 | 113.3° | 149.7° |
| C18 | C17 | C13 | C14 | 85.2° | 95.0° |
| C18 | C17 | C13 | C12 | 94.4° | 85.0° |
| C18 | C17 | C13 | H2 | 119.6° | 120.0° |
| C18 | C17 | C13 | H3 | 119.6° | 120.0° |
| C18 | C17 | H2 | H3 | 121.2° | 119.9° |
| C17 | C18 | H4 | H5 | 118.4° | 120.0° |
| C17 | C18 | C19 | H13 | 101.6° | 60.0° |
| C17 | C18 | C19 | H14 | 18.6° | 60.0° |
| C09 | C08 | C06 | H9 | 120.1° | 120.0° |
| C09 | C08 | C06 | H10 | 120.1° | 119.9° |
| C08 | C09 | C11 | H11 | 120.6° | 120.0° |
| C08 | C09 | C11 | H12 | 120.6° | 120.0° |
| C08 | C09 | C11 | C12 | 171.7° | 90.0° |
| C09 | C08 | C06 | N01 | 76.7° | 55.1° |
| C09 | C08 | C06 | C05 | 103.2° | 125.0° |
| C09 | C08 | H9 | H10 | 119.8° | 119.9° |
| C08 | C09 | H11 | H12 | 118.1° | 119.9° |
| C06 | C08 | C09 | C11 | 147.8° | 180.0° |
| C08 | C06 | N01 | C05 | 179.9° | 180.0° |
| C08 | C06 | N01 | C02 | 177.6° | 180.0° |
| C08 | C06 | C05 | C04 | 179.1° | 180.0° |
| C06 | C08 | H9 | H10 | 119.7° | 120.0° |
| C06 | C08 | C09 | H11 | 27.1° | 60.0° |
| C06 | C08 | C09 | H12 | 91.6° | 59.9° |
| C08 | C06 | C05 | H19 | 0.9° | 0.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C14 | C13 | C12 | C17 | 179.7° | 180.0° |
| C14 | C13 | C12 | F12 | 179.3° | 180.0° |
| C14 | C13 | C17 | H2 | 155.1° | 25.0° |
| C14 | C13 | C17 | H3 | 34.4° | 145.0° |
| C09 | C11 | C12 | C13 | 179.7° | 180.0° |
| C09 | C11 | C12 | F12 | 1.3° | 0.0° |
| C11 | C09 | C08 | H9 | 27.7° | 59.9° |
| C11 | C09 | C08 | H10 | 92.2° | 60.0° |
| C11 | C09 | H11 | H12 | 118.1° | 120.0° |
| C11 | C12 | C13 | F12 | 178.3° | 180.0° |
| C11 | C12 | C13 | C17 | 178.7° | 180.0° |
| C12 | C11 | C09 | H11 | 51.1° | 150.0° |
| C12 | C11 | C09 | H12 | 67.7° | 30.0° |
| C06 | N01 | C02 | N02 | 178.6° | 179.7° |
| C06 | N01 | C02 | C03 | 2.1° | 0.0° |
| N01 | C06 | C05 | C04 | 1.0° | 0.0° |
| N01 | C06 | C08 | H9 | 163.2° | 65.0° |
| N01 | C06 | C08 | H10 | 43.4° | 175.0° |
| N01 | C06 | C05 | H19 | 179.0° | 180.0° |
| N01 | C02 | N02 | C03 | 179.3° | 179.8° |
| C02 | N01 | C06 | C05 | 2.5° | 0.0° |
| N01 | C02 | C03 | C04 | 0.2° | 0.0° |
| N01 | C02 | C03 | H18 | 179.8° | 180.0° |
| N01 | C02 | N02 | H23 | 0.0° | 179.7° |
| N01 | C02 | N02 | H24 | 120.0° | 0.3° |
| C12 | C13 | C14 | H1 | 179.8° | 180.0° |
| C12 | C13 | C17 | H2 | 25.2° | 155.0° |
| C12 | C13 | C17 | H3 | 146.0° | 35.0° |
| C17 | C13 | C12 | F12 | 0.4° | 0.0° |
| C17 | C13 | C14 | H1 | 0.5° | 0.0° |
| C13 | C17 | H2 | H3 | 121.2° | 120.0° |
| C13 | C17 | C18 | H4 | 164.9° | 60.0° |
| C13 | C17 | C18 | H5 | 76.2° | 60.0° |
| N02 | C02 | C03 | C04 | 179.4° | 179.7° |
| N02 | C02 | C03 | H18 | 0.6° | 0.3° |
| C02 | N02 | H23 | H24 | 120.0° | 180.0° |
| C06 | C05 | C04 | H19 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 1.0° | 0.0° |
| C06 | C05 | C04 | C07 | 179.6° | 180.0° |
| C05 | C06 | C08 | H9 | 16.9° | 115.0° |
| C05 | C06 | C08 | H10 | 136.7° | 5.0° |
| C02 | C03 | C04 | C05 | 1.3° | 0.0° |
| C02 | C03 | C04 | H18 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C03 | C02 | N02 | H23 | 179.3° | 0.1° |
| C03 | C02 | N02 | H24 | 59.3° | 180.0° |
| C05 | C04 | C03 | C07 | 178.6° | 180.0° |
| C05 | C04 | C07 | H6 | 89.4° | 90.0° |
| C05 | C04 | C07 | H7 | 150.6° | 30.0° |
| C05 | C04 | C07 | H8 | 30.6° | 150.0° |
| C05 | C04 | C03 | H18 | 178.6° | 180.0° |
| C03 | C04 | C07 | H6 | 89.2° | 90.0° |
| C03 | C04 | C07 | H7 | 30.8° | 150.0° |
| C03 | C04 | C07 | H8 | 150.8° | 30.0° |
| C03 | C04 | C05 | H19 | 179.1° | 180.0° |
| C04 | C07 | H6 | H7 | 120.0° | 120.0° |
| C04 | C07 | H6 | H8 | 120.0° | 120.0° |
| C04 | C07 | H7 | H8 | 120.0° | 119.9° |
| C07 | C04 | C03 | H18 | 0.0° | 0.0° |
| C07 | C04 | C05 | H19 | 0.4° | 0.0° |
| H2 | C17 | C18 | H4 | 45.2° | 180.0° |
| H2 | C17 | C18 | H5 | 164.2° | 60.0° |
| H3 | C17 | C18 | H4 | 75.5° | 60.0° |
| H3 | C17 | C18 | H5 | 43.4° | 180.0° |
| H4 | C18 | C19 | H13 | 137.9° | 180.0° |
| H4 | C18 | C19 | H14 | 102.0° | 60.1° |
| H5 | C18 | C19 | H13 | 19.0° | 60.0° |
| H5 | C18 | C19 | H14 | 139.1° | 180.0° |
| H6 | C07 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | C09 | H11 | 92.9° | 60.1° |
| H9 | C08 | C09 | H12 | 148.3° | 180.0° |
| H10 | C08 | C09 | H11 | 147.2° | 180.0° |
| H10 | C08 | C09 | H12 | 28.5° | 60.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H20 | C22 | H21 | H22 | 120.0° | 120.0° |
