KMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C22 | N20 | sing | 1.47Å | 1.47Å | |
| N20 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| F14 | C14 | sing | 1.35Å | 1.35Å | |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| N01 | C02 | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.35Å | |
| C12 | F12 | sing | 1.35Å | 1.35Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| 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) |
| C21 | N20 | C22 | 108.4° | 111.0° |
| C21 | N20 | C19 | 108.8° | 111.0° |
| N20 | C21 | H17 | 109.5° | 109.5° |
| N20 | C21 | H18 | 109.5° | 109.5° |
| N20 | C21 | H19 | 109.5° | 109.5° |
| C22 | N20 | C19 | 110.4° | 111.0° |
| N20 | C22 | H20 | 109.5° | 109.5° |
| N20 | C22 | H21 | 109.5° | 109.5° |
| N20 | C22 | H22 | 109.5° | 109.5° |
| N20 | C19 | C18 | 109.9° | 109.5° |
| N20 | C19 | H15 | 109.4° | 109.5° |
| N20 | C19 | H16 | 109.4° | 109.5° |
| C19 | C18 | C17 | 111.3° | 109.5° |
| C19 | C18 | H13 | 109.0° | 109.5° |
| C19 | C18 | H14 | 109.0° | 109.5° |
| C18 | C19 | H15 | 109.4° | 109.5° |
| C18 | C19 | H16 | 109.4° | 109.4° |
| C18 | C17 | C15 | 113.9° | 109.5° |
| C18 | C17 | H11 | 108.3° | 109.5° |
| C18 | C17 | H12 | 108.3° | 109.5° |
| C17 | C18 | H13 | 109.0° | 109.5° |
| C17 | C18 | H14 | 109.0° | 109.5° |
| C17 | C15 | C16 | 119.0° | 120.0° |
| C17 | C15 | C14 | 121.8° | 120.0° |
| C15 | C17 | H11 | 108.4° | 109.5° |
| C15 | C17 | H12 | 108.3° | 109.5° |
| C16 | C15 | C14 | 119.2° | 120.0° |
| C15 | C16 | C11 | 120.7° | 120.1° |
| C15 | C16 | H10 | 119.6° | 119.9° |
| C15 | C14 | F14 | 121.7° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| F14 | C14 | C13 | 118.3° | 120.0° |
| C16 | C11 | C09 | 120.9° | 120.0° |
| C16 | C11 | C12 | 119.3° | 120.0° |
| C11 | C16 | H10 | 119.6° | 119.9° |
| C14 | C13 | C12 | 120.8° | 119.9° |
| C14 | C13 | F13 | 118.9° | 120.0° |
| N02 | C02 | N01 | 117.7° | 119.7° |
| N02 | C02 | C03 | 121.6° | 119.7° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | N02 | H24 | 109.5° | 120.1° |
| C06 | C08 | C09 | 105.3° | 109.5° |
| C08 | C06 | N01 | 118.7° | 119.6° |
| C08 | C06 | C05 | 121.0° | 119.6° |
| C06 | C08 | H8 | 110.5° | 109.4° |
| C06 | C08 | H9 | 110.5° | 109.5° |
| C08 | C09 | C11 | 113.3° | 109.5° |
| C08 | C09 | H2 | 108.5° | 109.5° |
| C08 | C09 | H3 | 108.5° | 109.4° |
| C09 | C08 | H8 | 110.5° | 109.4° |
| C09 | C08 | H9 | 110.5° | 109.5° |
| C02 | N01 | C06 | 121.4° | 121.6° |
| N01 | C02 | C03 | 120.7° | 120.6° |
| N01 | C06 | C05 | 120.3° | 120.9° |
| C09 | C11 | C12 | 119.8° | 120.0° |
| C11 | C09 | H2 | 108.5° | 109.5° |
| C11 | C09 | H3 | 108.5° | 109.5° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | F12 | 120.9° | 120.0° |
| C02 | C03 | C04 | 118.8° | 119.1° |
| C02 | C03 | H4 | 120.6° | 120.5° |
| C06 | C05 | C04 | 119.6° | 119.3° |
| C06 | C05 | H1 | 120.2° | 120.3° |
| C12 | C13 | F13 | 120.3° | 120.1° |
| C13 | C12 | F12 | 119.1° | 120.0° |
| C03 | C04 | C05 | 119.2° | 118.5° |
| C03 | C04 | C07 | 120.9° | 120.8° |
| C04 | C03 | H4 | 120.5° | 120.4° |
| C05 | C04 | C07 | 119.9° | 120.8° |
| C04 | C05 | H1 | 120.2° | 120.4° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C04 | C07 | H6 | 109.5° | 109.5° |
| C04 | C07 | H7 | 109.5° | 109.4° |
| H2 | C09 | H3 | 109.5° | 109.4° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H5 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.4° | 109.4° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H17 | C21 | H19 | 109.5° | 109.4° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.4° | 109.4° |
| H21 | C22 | H22 | 109.5° | 109.5° |
| H23 | N02 | H24 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C22 | C19 | 119.0° | 123.9° |
| C21 | N20 | C19 | C18 | 162.3° | 170.0° |
| C21 | N20 | C19 | H15 | 77.7° | 50.0° |
| C21 | N20 | C19 | H16 | 42.3° | 70.0° |
| N20 | C21 | H17 | H18 | 120.0° | 120.0° |
| N20 | C21 | H17 | H19 | 120.0° | 120.0° |
| N20 | C21 | H18 | H19 | 120.0° | 120.1° |
| C21 | N20 | C22 | H20 | 180.0° | 60.0° |
| C21 | N20 | C22 | H21 | 60.0° | 180.0° |
| C21 | N20 | C22 | H22 | 60.0° | 60.0° |
| C22 | N20 | C19 | C18 | 78.9° | 66.0° |
| C22 | N20 | C19 | H15 | 41.1° | 174.0° |
| C22 | N20 | C19 | H16 | 161.0° | 53.9° |
| C22 | N20 | C21 | H17 | 180.0° | 56.0° |
| C22 | N20 | C21 | H18 | 60.0° | 176.0° |
| C22 | N20 | C21 | H19 | 60.0° | 63.9° |
| 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 | H15 | 120.0° | 120.0° |
| N20 | C19 | C18 | H16 | 120.1° | 120.0° |
| N20 | C19 | C18 | C17 | 52.5° | 180.0° |
| N20 | C19 | C18 | H13 | 67.8° | 60.0° |
| N20 | C19 | C18 | H14 | 172.8° | 60.0° |
| N20 | C19 | H15 | H16 | 119.8° | 120.0° |
| C19 | N20 | C21 | H17 | 59.9° | 180.0° |
| C19 | N20 | C21 | H18 | 60.1° | 60.0° |
| C19 | N20 | C21 | H19 | 179.9° | 60.0° |
| C19 | N20 | C22 | H20 | 61.0° | 64.0° |
| C19 | N20 | C22 | H21 | 179.0° | 56.1° |
| C19 | N20 | C22 | H22 | 59.0° | 176.1° |
| C19 | C18 | C17 | H13 | 120.3° | 120.0° |
| C19 | C18 | C17 | H14 | 120.3° | 120.0° |
| C19 | C18 | C17 | C15 | 150.5° | 180.0° |
| C19 | C18 | C17 | H11 | 29.8° | 60.0° |
| C19 | C18 | C17 | H12 | 88.9° | 60.0° |
| C19 | C18 | H13 | H14 | 119.2° | 120.0° |
| C18 | C19 | H15 | H16 | 119.8° | 120.0° |
| C18 | C17 | C15 | H11 | 120.7° | 120.0° |
| C18 | C17 | C15 | H12 | 120.6° | 120.0° |
| C18 | C17 | C15 | C16 | 118.5° | 100.0° |
| C18 | C17 | C15 | C14 | 62.2° | 80.5° |
| C18 | C17 | H11 | H12 | 118.0° | 120.0° |
| C17 | C18 | H13 | H14 | 119.1° | 120.0° |
| C17 | C18 | C19 | H15 | 172.5° | 60.0° |
| C17 | C18 | C19 | H16 | 67.6° | 60.0° |
| C17 | C15 | C16 | C14 | 179.4° | 179.5° |
| C17 | C15 | C14 | F14 | 0.4° | 0.2° |
| C17 | C15 | C16 | C11 | 179.4° | 180.0° |
| C17 | C15 | C14 | C13 | 179.6° | 179.7° |
| C17 | C15 | C16 | H10 | 0.7° | 0.5° |
| C15 | C17 | H11 | H12 | 118.0° | 120.0° |
| C15 | C17 | C18 | H13 | 89.3° | 60.0° |
| C15 | C17 | C18 | H14 | 30.2° | 60.0° |
| C16 | C15 | C14 | F14 | 179.8° | 179.7° |
| C15 | C16 | C11 | H10 | 180.0° | 179.5° |
| C16 | C15 | C14 | C13 | 0.2° | 0.2° |
| C15 | C16 | C11 | C09 | 180.0° | 179.8° |
| C15 | C16 | C11 | C12 | 0.4° | 0.5° |
| C16 | C15 | C17 | H11 | 2.2° | 140.0° |
| C16 | C15 | C17 | H12 | 120.8° | 20.0° |
| C15 | C14 | F14 | C13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | F13 | 179.8° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C17 | H11 | 177.2° | 39.5° |
| C14 | C15 | C17 | H12 | 58.5° | 159.5° |
| F14 | C14 | C13 | C12 | 179.9° | 180.0° |
| F14 | C14 | C13 | F13 | 0.2° | 0.1° |
| C16 | C11 | C09 | C08 | 20.5° | 99.7° |
| C16 | C11 | C09 | C12 | 179.6° | 179.7° |
| C16 | C11 | C12 | C13 | 0.5° | 0.2° |
| C16 | C11 | C12 | F12 | 179.8° | 179.8° |
| C16 | C11 | C09 | H2 | 100.0° | 140.2° |
| C16 | C11 | C09 | H3 | 141.1° | 20.3° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C14 | C13 | C12 | F13 | 179.7° | 179.9° |
| C14 | C13 | C12 | F12 | 180.0° | 179.9° |
| N02 | C02 | N01 | C03 | 178.8° | 179.8° |
| N02 | C02 | N01 | C06 | 179.4° | 179.8° |
| N02 | C02 | C03 | C04 | 179.4° | 179.7° |
| N02 | C02 | C03 | H4 | 0.6° | 0.2° |
| C02 | N02 | H23 | H24 | 120.0° | 179.9° |
| C06 | C08 | C09 | H8 | 119.4° | 120.0° |
| C06 | C08 | C09 | H9 | 119.3° | 120.1° |
| C08 | C06 | N01 | C02 | 178.7° | 179.9° |
| C08 | C06 | N01 | C05 | 178.1° | 179.8° |
| C06 | C08 | C09 | C11 | 163.5° | 180.0° |
| C08 | C06 | C05 | C04 | 178.8° | 179.9° |
| C08 | C06 | C05 | H1 | 1.3° | 0.1° |
| C06 | C08 | C09 | H2 | 76.0° | 59.9° |
| C06 | C08 | C09 | H3 | 42.9° | 60.0° |
| C06 | C08 | H8 | H9 | 121.9° | 120.0° |
| C09 | C08 | C06 | N01 | 97.8° | 54.9° |
| C08 | C09 | C11 | H2 | 120.6° | 120.1° |
| C08 | C09 | C11 | H3 | 120.6° | 120.0° |
| C08 | C09 | C11 | C12 | 159.8° | 80.0° |
| C09 | C08 | C06 | C05 | 80.3° | 125.0° |
| C08 | C09 | H2 | H3 | 118.2° | 119.9° |
| C09 | C08 | H8 | H9 | 121.9° | 120.0° |
| C02 | N01 | C06 | C05 | 0.6° | 0.1° |
| N01 | C02 | C03 | C04 | 0.7° | 0.1° |
| N01 | C02 | C03 | H4 | 179.3° | 180.0° |
| N01 | C02 | N02 | H23 | 0.0° | 179.7° |
| N01 | C02 | N02 | H24 | 120.0° | 0.2° |
| C06 | N01 | C02 | C03 | 0.6° | 0.0° |
| N01 | C06 | C05 | C04 | 0.7° | 0.1° |
| N01 | C06 | C05 | H1 | 179.4° | 180.0° |
| N01 | C06 | C08 | H8 | 21.6° | 65.1° |
| N01 | C06 | C08 | H9 | 142.9° | 175.0° |
| C09 | C11 | C12 | C13 | 179.9° | 179.9° |
| C09 | C11 | C12 | F12 | 0.2° | 0.0° |
| C11 | C09 | H2 | H3 | 118.3° | 120.0° |
| C11 | C09 | C08 | H8 | 44.1° | 60.0° |
| C11 | C09 | C08 | H9 | 77.2° | 59.9° |
| C09 | C11 | C16 | H10 | 0.0° | 0.3° |
| C11 | C12 | C13 | F12 | 179.7° | 180.0° |
| C11 | C12 | C13 | F13 | 179.4° | 180.0° |
| C12 | C11 | C09 | H2 | 79.6° | 40.0° |
| C12 | C11 | C09 | H3 | 39.3° | 160.0° |
| C12 | C11 | C16 | H10 | 179.6° | 180.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | C07 | 179.6° | 180.0° |
| C03 | C02 | N02 | H23 | 178.8° | 0.1° |
| C03 | C02 | N02 | H24 | 58.8° | 180.0° |
| C06 | C05 | C04 | C03 | 0.8° | 0.0° |
| C06 | C05 | C04 | H1 | 180.0° | 179.9° |
| C06 | C05 | C04 | C07 | 179.6° | 179.9° |
| C05 | C06 | C08 | H8 | 160.3° | 115.1° |
| C05 | C06 | C08 | H9 | 39.0° | 4.9° |
| F13 | C13 | C12 | F12 | 0.3° | 0.1° |
| C03 | C04 | C05 | C07 | 179.6° | 180.0° |
| C03 | C04 | C05 | H1 | 179.3° | 180.0° |
| C03 | C04 | C07 | H5 | 89.8° | 90.0° |
| C03 | C04 | C07 | H6 | 150.2° | 30.1° |
| C03 | C04 | C07 | H7 | 30.2° | 150.0° |
| C05 | C04 | C03 | H4 | 179.2° | 180.0° |
| C05 | C04 | C07 | H5 | 89.8° | 90.0° |
| C05 | C04 | C07 | H6 | 30.2° | 150.0° |
| C05 | C04 | C07 | H7 | 150.2° | 30.1° |
| C07 | C04 | C05 | H1 | 0.3° | 0.0° |
| C07 | C04 | C03 | H4 | 0.4° | 0.0° |
| C04 | C07 | H5 | H6 | 120.0° | 120.0° |
| C04 | C07 | H5 | H7 | 120.0° | 120.0° |
| C04 | C07 | H6 | H7 | 120.0° | 119.9° |
| H2 | C09 | C08 | H8 | 164.7° | 60.0° |
| H2 | C09 | C08 | H9 | 43.4° | 180.0° |
| H3 | C09 | C08 | H8 | 76.5° | NaN° |
| H3 | C09 | C08 | H9 | 162.2° | 60.0° |
| H5 | C07 | H6 | H7 | 119.9° | 120.0° |
| H11 | C17 | C18 | H13 | 150.1° | 180.0° |
| H11 | C17 | C18 | H14 | 90.5° | 60.0° |
| H12 | C17 | C18 | H13 | 31.4° | 60.0° |
| H12 | C17 | C18 | H14 | 150.8° | 180.0° |
| H13 | C18 | C19 | H15 | 52.3° | 180.0° |
| H13 | C18 | C19 | H16 | 172.2° | 60.0° |
| H14 | C18 | C19 | H15 | 67.2° | 60.0° |
| H14 | C18 | C19 | H16 | 52.7° | 179.9° |
| H17 | C21 | H18 | H19 | 120.0° | 119.9° |
| H20 | C22 | H21 | H22 | 119.9° | 120.0° |
