KUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.42Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| N | C4 | sing | 1.35Å | 1.35Å | |
| CL | C15 | sing | 1.74Å | 1.74Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C3 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.57Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C6 | 117.4° | 121.8° |
| N1 | C7 | C8 | 123.7° | 120.9° |
| N1 | C7 | H2 | 118.1° | 119.6° |
| N1 | C6 | C5 | 123.4° | 120.7° |
| N1 | C6 | H1 | 118.3° | 119.7° |
| C7 | C8 | C9 | 119.6° | 119.2° |
| C8 | C7 | H2 | 118.2° | 119.5° |
| C7 | C8 | H3 | 120.2° | 120.4° |
| C6 | C5 | C9 | 118.6° | 119.0° |
| C6 | C5 | N | 121.3° | 120.5° |
| C5 | C6 | H1 | 118.3° | 119.6° |
| C8 | C9 | C5 | 117.3° | 118.3° |
| C8 | C9 | C10 | 120.6° | 120.8° |
| C9 | C8 | H3 | 120.2° | 120.4° |
| C9 | C5 | N | 120.0° | 120.4° |
| C5 | C9 | C10 | 122.1° | 120.8° |
| C5 | N | C4 | 124.0° | 120.0° |
| C5 | N | H19 | 118.0° | 120.0° |
| C9 | C10 | H4 | 109.5° | 109.5° |
| C9 | C10 | H5 | 109.4° | 109.4° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| N | C4 | O | 123.0° | 120.0° |
| N | C4 | C3 | 115.1° | 120.0° |
| C4 | N | H19 | 118.0° | 120.0° |
| CL | C15 | C16 | 118.8° | 120.0° |
| CL | C15 | C14 | 119.3° | 120.0° |
| O | C4 | C3 | 121.7° | 120.0° |
| C4 | C3 | C11 | 109.3° | 109.5° |
| C4 | C3 | C1 | 114.2° | 109.4° |
| C4 | C3 | H11 | 106.3° | 109.5° |
| C16 | C15 | C14 | 121.8° | 120.0° |
| C15 | C16 | C11 | 119.7° | 120.0° |
| C15 | C16 | H10 | 120.2° | 120.0° |
| C15 | C14 | C13 | 118.7° | 120.0° |
| C15 | C14 | H8 | 120.7° | 120.0° |
| C16 | C11 | C3 | 119.3° | 120.0° |
| C16 | C11 | C12 | 118.9° | 120.0° |
| C11 | C16 | H10 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H7 | 119.9° | 120.0° |
| C13 | C14 | H8 | 120.7° | 120.0° |
| C3 | C11 | C12 | 121.7° | 120.0° |
| C11 | C3 | C1 | 114.2° | 109.5° |
| C11 | C3 | H11 | 106.4° | 109.5° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H9 | 119.6° | 120.0° |
| C3 | C1 | C | 112.6° | 109.4° |
| C3 | C1 | C2 | 112.8° | 109.5° |
| C1 | C3 | H11 | 105.9° | 109.5° |
| C3 | C1 | H12 | 106.6° | 109.5° |
| C12 | C13 | H7 | 119.9° | 119.9° |
| C13 | C12 | H9 | 119.6° | 120.0° |
| C | C1 | C2 | 110.3° | 109.5° |
| C | C1 | H12 | 107.0° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H18 | 109.4° | 109.5° |
| C2 | C1 | H12 | 107.1° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.5° |
| H13 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.4° | 109.5° |
| H16 | C | H17 | 109.4° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | N1 | C6 | C5 | 0.4° | 0.0° |
| N1 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | N1 | C6 | H1 | 179.7° | 180.0° |
| N1 | C7 | C8 | H3 | 179.6° | 180.0° |
| C6 | N1 | C7 | C8 | 0.3° | 0.0° |
| N1 | C6 | C5 | H1 | 180.0° | 180.0° |
| N1 | C6 | C5 | C9 | 0.9° | 0.0° |
| N1 | C6 | C5 | N | 175.6° | 180.0° |
| C6 | N1 | C7 | H2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 179.7° | 179.9° |
| C6 | C5 | C9 | C8 | 0.7° | 0.0° |
| C6 | C5 | C9 | N | 176.5° | 179.9° |
| C6 | C5 | C9 | C10 | 179.7° | 180.0° |
| C6 | C5 | N | C4 | 89.0° | 15.0° |
| C6 | C5 | N | H19 | 91.0° | 165.0° |
| C8 | C9 | C5 | C10 | 179.6° | 179.9° |
| C8 | C9 | C5 | N | 175.8° | 180.0° |
| C9 | C8 | C7 | H2 | 179.6° | 180.0° |
| C8 | C9 | C10 | H4 | 90.2° | 90.1° |
| C8 | C9 | C10 | H5 | 149.8° | 30.0° |
| C8 | C9 | C10 | H6 | 29.8° | 149.9° |
| C9 | C5 | N | C4 | 87.4° | 164.9° |
| C9 | C5 | C6 | H1 | 179.2° | 180.0° |
| C5 | C9 | C8 | H3 | 179.9° | 180.0° |
| C5 | C9 | C10 | H4 | 90.2° | 90.0° |
| C5 | C9 | C10 | H5 | 29.8° | 150.0° |
| C5 | C9 | C10 | H6 | 149.8° | 30.0° |
| C9 | C5 | N | H19 | 92.7° | 15.1° |
| N | C5 | C9 | C10 | 3.8° | 0.1° |
| C5 | N | C4 | H19 | 180.0° | 180.0° |
| C5 | N | C4 | O | 0.5° | 5.1° |
| C5 | N | C4 | C3 | 174.6° | 174.8° |
| N | C5 | C6 | H1 | 4.4° | 0.0° |
| C10 | C9 | C8 | H3 | 0.3° | 0.0° |
| C9 | C10 | H4 | H5 | 120.0° | 120.0° |
| C9 | C10 | H4 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| N | C4 | O | C3 | 174.8° | 180.0° |
| N | C4 | C3 | C11 | 139.1° | 153.3° |
| N | C4 | C3 | C1 | 91.6° | 86.7° |
| N | C4 | C3 | H11 | 24.7° | 33.2° |
| CL | C15 | C16 | C14 | 179.0° | 179.1° |
| CL | C15 | C16 | C11 | 179.1° | 180.0° |
| CL | C15 | C14 | C13 | 179.4° | 179.7° |
| CL | C15 | C14 | H8 | 0.6° | 0.3° |
| CL | C15 | C16 | H10 | 0.9° | 0.9° |
| O | C4 | C3 | C11 | 36.0° | 26.7° |
| O | C4 | C3 | C1 | 93.3° | 93.3° |
| O | C4 | C3 | H11 | 150.4° | 146.7° |
| O | C4 | N | H19 | 179.6° | 174.9° |
| C4 | C3 | C11 | C16 | 104.9° | 120.0° |
| C4 | C3 | C11 | C1 | 129.3° | 120.0° |
| C4 | C3 | C11 | H11 | 114.3° | 120.0° |
| C4 | C3 | C11 | C12 | 72.9° | 59.5° |
| C4 | C3 | C1 | H11 | 116.5° | 120.0° |
| C4 | C3 | C1 | C | 47.4° | 175.8° |
| C4 | C3 | C1 | C2 | 78.3° | 55.8° |
| C4 | C3 | C1 | H12 | 164.4° | 64.3° |
| C3 | C4 | N | H19 | 5.4° | 5.1° |
| C15 | C16 | C11 | H10 | 180.0° | 179.2° |
| C16 | C15 | C14 | C13 | 0.4° | 0.6° |
| C15 | C16 | C11 | C3 | 178.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.5° |
| C16 | C15 | C14 | H8 | 179.6° | 179.4° |
| C14 | C15 | C16 | C11 | 0.1° | 0.9° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | H7 | 179.6° | 179.7° |
| C14 | C15 | C16 | H10 | 179.9° | 180.0° |
| C16 | C11 | C3 | C12 | 177.8° | 179.5° |
| C16 | C11 | C3 | C1 | 125.8° | 120.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C16 | C11 | C12 | H9 | 179.8° | 180.0° |
| C16 | C11 | C3 | H11 | 9.4° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H7 | 180.0° | 179.8° |
| C14 | C13 | C12 | H9 | 179.9° | 179.7° |
| C11 | C3 | C1 | H11 | 116.7° | 120.0° |
| C3 | C11 | C12 | C13 | 178.0° | 179.5° |
| C11 | C3 | C1 | C | 174.1° | 64.2° |
| C11 | C3 | C1 | C2 | 48.4° | 175.8° |
| C3 | C11 | C12 | H9 | 2.0° | 0.6° |
| C3 | C11 | C16 | H10 | 2.0° | 0.8° |
| C11 | C3 | C1 | H12 | 68.8° | 55.8° |
| C12 | C11 | C3 | C1 | 56.4° | 60.5° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C12 | C11 | C16 | H10 | 179.8° | 179.7° |
| C12 | C11 | C3 | H11 | 172.8° | 179.5° |
| C3 | C1 | C | C2 | 127.1° | 120.0° |
| C3 | C1 | C | H12 | 116.8° | 120.0° |
| C3 | C1 | C2 | H12 | 116.9° | 120.1° |
| C3 | C1 | C2 | H13 | 180.0° | 55.0° |
| C3 | C1 | C2 | H14 | 60.0° | 175.0° |
| C3 | C1 | C2 | H15 | 60.0° | 65.0° |
| C3 | C1 | C | H16 | 180.0° | 60.0° |
| C3 | C1 | C | H17 | 60.0° | 180.0° |
| C3 | C1 | C | H18 | 60.0° | 60.0° |
| C12 | C13 | C14 | H8 | 179.6° | 180.0° |
| C | C1 | C2 | H12 | 116.1° | 120.0° |
| C | C1 | C3 | H11 | 69.2° | 55.8° |
| C | C1 | C2 | H13 | 53.1° | 65.0° |
| C | C1 | C2 | H14 | 173.1° | 55.0° |
| C | C1 | C2 | H15 | 67.0° | 175.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.1° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | C3 | H11 | 165.1° | 64.2° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H13 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | C | H16 | 52.9° | 180.0° |
| C2 | C1 | C | H17 | 67.1° | 60.0° |
| C2 | C1 | C | H18 | 172.9° | 60.0° |
| H2 | C7 | C8 | H3 | 0.4° | 0.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | C14 | H8 | 0.4° | 0.2° |
| H7 | C13 | C12 | H9 | 0.1° | 0.0° |
| H11 | C3 | C1 | H12 | 47.9° | 175.8° |
| H12 | C1 | C2 | H13 | 63.0° | 175.1° |
| H12 | C1 | C2 | H14 | 56.9° | 64.9° |
| H12 | C1 | C2 | H15 | 176.9° | 55.1° |
| H12 | C1 | C | H16 | 63.3° | 60.0° |
| H12 | C1 | C | H17 | 176.7° | 60.0° |
| H12 | C1 | C | H18 | 56.8° | 180.0° |
| H13 | C2 | H14 | H15 | 120.0° | 120.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
