KU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C13 | doub | 1.30Å | 1.34Å | Aromatic |
| N12 | O11 | sing | 1.41Å | 1.33Å | Aromatic |
| C13 | C09 | sing | 1.47Å | 1.47Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| O11 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| O08 | C07 | sing | 1.35Å | 1.39Å | |
| C10 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.19Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C14 | sing | 1.47Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C14 | N16 | sing | 1.35Å | 1.43Å | |
| N16 | C20 | sing | 1.47Å | 1.45Å | |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| O08 | H9 | sing | 0.97Å | 0.95Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | O11 | 112.0° | 109.7° |
| N12 | C13 | C09 | 104.5° | 107.4° |
| N12 | C13 | H10 | 127.8° | 126.3° |
| N12 | O11 | C10 | 109.8° | 109.4° |
| C13 | C09 | C10 | 105.4° | 106.5° |
| C13 | C09 | C07 | 136.0° | 133.6° |
| C09 | C13 | H10 | 127.8° | 126.3° |
| C01 | C02 | C04 | 106.7° | 109.5° |
| C01 | C02 | C03 | 111.7° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.4° | 109.4° |
| O11 | C10 | C09 | 108.3° | 107.1° |
| O11 | C10 | C04 | 130.7° | 133.1° |
| C10 | C09 | C07 | 118.5° | 119.9° |
| C09 | C10 | C04 | 121.1° | 119.8° |
| C09 | C07 | O08 | 121.1° | 120.4° |
| C09 | C07 | C06 | 119.9° | 119.2° |
| O08 | C07 | C06 | 119.0° | 120.4° |
| C07 | O08 | H9 | 109.5° | 114.0° |
| C10 | C04 | C02 | 118.8° | 119.8° |
| C10 | C04 | C05 | 120.4° | 120.5° |
| C07 | C06 | C05 | 121.2° | 120.0° |
| C07 | C06 | C14 | 121.5° | 120.0° |
| O15 | C14 | C06 | 123.1° | 120.0° |
| O15 | C14 | N16 | 119.6° | 120.0° |
| C02 | C04 | C05 | 120.8° | 119.8° |
| C04 | C02 | C03 | 112.9° | 109.5° |
| C04 | C02 | H4 | 108.4° | 109.5° |
| C04 | C05 | C06 | 118.9° | 120.6° |
| C04 | C05 | H8 | 120.6° | 119.7° |
| C05 | C06 | C14 | 117.3° | 120.0° |
| C06 | C05 | H8 | 120.5° | 119.7° |
| C06 | C14 | N16 | 117.2° | 120.0° |
| C03 | C02 | H4 | 108.6° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C14 | N16 | C20 | 124.0° | 126.6° |
| C14 | N16 | C17 | 125.8° | 126.5° |
| C20 | N16 | C17 | 110.2° | 106.9° |
| N16 | C20 | C19 | 104.3° | 107.7° |
| N16 | C20 | H13 | 110.7° | 109.8° |
| N16 | C20 | H14 | 110.8° | 109.8° |
| N16 | C17 | C18 | 104.6° | 107.7° |
| N16 | C17 | H11 | 110.7° | 109.8° |
| N16 | C17 | H12 | 110.7° | 109.8° |
| C20 | C19 | C18 | 109.3° | 108.9° |
| C20 | C19 | C21 | 130.5° | 131.2° |
| C19 | C20 | H13 | 110.8° | 109.9° |
| C19 | C20 | H14 | 110.8° | 109.7° |
| C17 | C18 | C19 | 109.3° | 108.9° |
| C17 | C18 | C25 | 130.1° | 131.1° |
| C18 | C17 | H11 | 110.7° | 109.8° |
| C18 | C17 | H12 | 110.6° | 109.8° |
| C18 | C19 | C21 | 120.2° | 120.0° |
| C19 | C18 | C25 | 120.6° | 120.0° |
| C19 | C21 | C22 | 118.8° | 120.1° |
| C19 | C21 | H15 | 120.6° | 119.9° |
| C18 | C25 | C24 | 119.1° | 120.1° |
| C18 | C25 | H17 | 120.4° | 120.0° |
| C21 | C22 | C24 | 121.6° | 119.9° |
| C21 | C22 | F23 | 119.2° | 120.1° |
| C22 | C21 | H15 | 120.6° | 120.0° |
| C25 | C24 | C22 | 119.8° | 120.0° |
| C25 | C24 | H16 | 120.1° | 120.0° |
| C24 | C25 | H17 | 120.5° | 119.9° |
| C24 | C22 | F23 | 119.2° | 120.0° |
| C22 | C24 | H16 | 120.1° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.9° |
| H13 | C20 | H14 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C13 | C09 | H10 | 180.0° | 179.1° |
| C13 | N12 | O11 | C10 | 0.9° | 0.5° |
| N12 | C13 | C09 | C10 | 0.2° | 0.8° |
| N12 | C13 | C09 | C07 | 179.6° | 179.7° |
| O11 | N12 | C13 | C09 | 0.6° | 0.8° |
| N12 | O11 | C10 | C09 | 0.7° | 0.0° |
| N12 | O11 | C10 | C04 | 179.6° | 179.5° |
| O11 | N12 | C13 | H10 | 179.4° | 179.9° |
| C13 | C09 | C10 | O11 | 0.3° | 0.4° |
| C13 | C09 | C10 | C07 | 179.8° | 179.6° |
| C13 | C09 | C07 | O08 | 0.6° | 0.4° |
| C13 | C09 | C10 | C04 | 180.0° | 180.0° |
| C13 | C09 | C07 | C06 | 179.5° | 179.6° |
| C01 | C02 | C04 | C10 | 96.6° | 119.8° |
| C01 | C02 | C04 | C03 | 123.1° | 120.0° |
| C01 | C02 | C04 | H4 | 116.5° | 119.9° |
| C01 | C02 | C04 | C05 | 81.6° | 60.0° |
| C01 | C02 | C03 | H4 | 119.4° | 119.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 180.0° | 60.0° |
| C01 | C02 | C03 | H6 | 60.0° | 180.0° |
| C01 | C02 | C03 | H7 | 60.0° | 60.0° |
| O11 | C10 | C09 | C04 | 179.7° | 179.6° |
| O11 | C10 | C09 | C07 | 179.8° | 180.0° |
| O11 | C10 | C04 | C02 | 0.8° | 0.3° |
| O11 | C10 | C04 | C05 | 179.0° | 179.9° |
| C10 | C09 | C07 | O08 | 179.6° | 179.8° |
| C10 | C09 | C07 | C06 | 0.7° | 0.2° |
| C09 | C10 | C04 | C02 | 178.9° | 179.8° |
| C09 | C10 | C04 | C05 | 0.6° | 0.4° |
| C10 | C09 | C13 | H10 | 179.8° | 179.9° |
| C09 | C07 | O08 | C06 | 179.0° | 180.0° |
| C07 | C09 | C10 | C04 | 0.1° | 0.4° |
| C09 | C07 | C06 | C05 | 0.5° | 0.0° |
| C09 | C07 | C06 | C14 | 179.8° | 180.0° |
| C09 | C07 | O08 | H9 | 180.0° | 89.9° |
| C07 | C09 | C13 | H10 | 0.4° | 0.6° |
| O08 | C07 | C06 | C05 | 179.5° | 180.0° |
| O08 | C07 | C06 | C14 | 0.8° | 0.0° |
| C10 | C04 | C02 | C05 | 178.2° | 179.8° |
| C10 | C04 | C05 | C06 | 0.8° | 0.2° |
| C10 | C04 | C02 | C03 | 140.3° | 120.3° |
| C10 | C04 | C02 | H4 | 20.0° | 0.2° |
| C10 | C04 | C05 | H8 | 179.2° | 179.8° |
| C07 | C06 | C14 | O15 | 74.0° | 43.9° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | C14 | 179.7° | 179.9° |
| C07 | C06 | C14 | N16 | 109.0° | 136.0° |
| C07 | C06 | C05 | H8 | 179.8° | 180.0° |
| C06 | C07 | O08 | H9 | 1.1° | 90.1° |
| O15 | C14 | C06 | C05 | 106.4° | 136.0° |
| O15 | C14 | C06 | N16 | 177.1° | 180.0° |
| O15 | C14 | N16 | C20 | 1.6° | 5.3° |
| O15 | C14 | N16 | C17 | 179.9° | 174.4° |
| C02 | C04 | C05 | C06 | 179.0° | 180.0° |
| C04 | C02 | C03 | H4 | 120.2° | 120.1° |
| C04 | C02 | C01 | H1 | 180.0° | 60.0° |
| C04 | C02 | C01 | H2 | 60.0° | 180.0° |
| C04 | C02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H5 | 59.7° | 60.0° |
| C04 | C02 | C03 | H6 | 179.7° | 60.0° |
| C04 | C02 | C03 | H7 | 60.3° | 180.0° |
| C02 | C04 | C05 | H8 | 1.0° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C04 | C05 | C06 | C14 | 179.4° | 180.0° |
| C05 | C04 | C02 | C03 | 41.5° | 59.9° |
| C05 | C04 | C02 | H4 | 161.8° | 180.0° |
| C05 | C06 | C14 | N16 | 70.7° | 44.0° |
| C06 | C14 | N16 | C20 | 178.8° | 174.7° |
| C06 | C14 | N16 | C17 | 2.9° | 5.6° |
| C14 | C06 | C05 | H8 | 0.5° | 0.0° |
| C03 | C02 | C01 | H1 | 56.1° | 60.0° |
| C03 | C02 | C01 | H2 | 176.1° | 59.9° |
| C03 | C02 | C01 | H3 | 63.9° | 180.0° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C14 | N16 | C20 | C17 | 178.5° | 179.8° |
| C14 | N16 | C20 | C19 | 163.8° | 179.8° |
| C14 | N16 | C17 | C18 | 163.5° | 180.0° |
| C14 | N16 | C17 | H11 | 44.3° | 60.5° |
| C14 | N16 | C17 | H12 | 77.2° | 60.5° |
| C14 | N16 | C20 | H13 | 77.0° | 60.5° |
| C14 | N16 | C20 | H14 | 44.7° | 60.4° |
| N16 | C20 | C19 | H13 | 119.1° | 119.6° |
| N16 | C20 | C19 | H14 | 119.2° | 119.5° |
| C20 | N16 | C17 | C18 | 14.9° | 0.2° |
| N16 | C20 | C19 | C18 | 8.7° | 0.4° |
| N16 | C20 | C19 | C21 | 170.9° | 179.8° |
| C20 | N16 | C17 | H11 | 134.2° | 119.8° |
| C20 | N16 | C17 | H12 | 104.3° | 119.3° |
| N16 | C20 | H13 | H14 | 122.4° | 120.8° |
| C17 | N16 | C20 | C19 | 14.7° | 0.4° |
| N16 | C17 | C18 | H11 | 119.2° | 119.5° |
| N16 | C17 | C18 | H12 | 119.2° | 119.5° |
| N16 | C17 | C18 | C19 | 9.2° | 0.0° |
| N16 | C17 | C18 | C25 | 171.4° | 180.0° |
| N16 | C17 | H11 | H12 | 122.3° | 120.9° |
| C17 | N16 | C20 | H13 | 104.5° | 119.3° |
| C17 | N16 | C20 | H14 | 133.9° | 119.8° |
| C20 | C19 | C18 | C17 | 0.3° | 0.2° |
| C20 | C19 | C18 | C21 | 179.6° | 179.8° |
| C20 | C19 | C18 | C25 | 179.8° | 179.8° |
| C20 | C19 | C21 | C22 | 179.9° | 179.7° |
| C19 | C20 | H13 | H14 | 122.4° | 120.8° |
| C20 | C19 | C21 | H15 | 0.1° | 0.2° |
| C17 | C18 | C19 | C25 | 179.5° | 180.0° |
| C17 | C18 | C19 | C21 | 179.9° | 180.0° |
| C17 | C18 | C25 | C24 | 179.7° | 180.0° |
| C18 | C17 | H11 | H12 | 122.2° | 120.9° |
| C17 | C18 | C25 | H17 | 0.3° | 0.0° |
| C18 | C19 | C21 | C22 | 0.5° | 0.1° |
| C19 | C18 | C25 | C24 | 0.3° | 0.1° |
| C19 | C18 | C17 | H11 | 128.4° | 119.5° |
| C19 | C18 | C17 | H12 | 110.1° | 119.5° |
| C18 | C19 | C20 | H13 | 110.5° | 119.2° |
| C18 | C19 | C20 | H14 | 127.9° | 119.9° |
| C18 | C19 | C21 | H15 | 179.5° | 180.0° |
| C19 | C18 | C25 | H17 | 179.7° | 180.0° |
| C21 | C19 | C18 | C25 | 0.6° | 0.0° |
| C19 | C21 | C22 | H15 | 180.0° | 179.9° |
| C19 | C21 | C22 | C24 | 0.0° | 0.1° |
| C19 | C21 | C22 | F23 | 179.7° | 180.0° |
| C21 | C19 | C20 | H13 | 70.0° | 60.5° |
| C21 | C19 | C20 | H14 | 51.7° | 60.4° |
| C18 | C25 | C24 | H17 | 180.0° | 179.9° |
| C18 | C25 | C24 | C22 | 0.2° | 0.1° |
| C25 | C18 | C17 | H11 | 52.2° | 60.5° |
| C25 | C18 | C17 | H12 | 69.4° | 60.5° |
| C18 | C25 | C24 | H16 | 179.9° | 180.0° |
| C21 | C22 | C24 | C25 | 0.3° | 0.0° |
| C21 | C22 | C24 | F23 | 179.7° | 179.9° |
| C21 | C22 | C24 | H16 | 179.7° | 179.9° |
| C25 | C24 | C22 | H16 | 180.0° | 179.9° |
| C25 | C24 | C22 | F23 | 180.0° | 179.9° |
| C24 | C22 | C21 | H15 | 180.0° | 179.9° |
| C22 | C24 | C25 | H17 | 179.8° | 180.0° |
| F23 | C22 | C21 | H15 | 0.3° | 0.1° |
| F23 | C22 | C24 | H16 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 63.4° | 180.0° |
| H2 | C01 | C02 | H4 | 56.6° | 60.1° |
| H3 | C01 | C02 | H4 | 176.6° | 60.0° |
| H4 | C02 | C03 | H5 | 60.6° | 180.0° |
| H4 | C02 | C03 | H6 | 59.5° | 60.0° |
| H4 | C02 | C03 | H7 | 179.4° | 60.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H16 | C24 | C25 | H17 | 0.2° | 0.1° |
