KU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| C8 | N | sing | 1.39Å | 1.38Å | |
| C10 | C12 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C14 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C13 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C4 | O | sing | 1.43Å | 1.45Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | N1 | 107.2° | 110.0° |
| N2 | C9 | N3 | 111.1° | 107.3° |
| N2 | C9 | H12 | 124.4° | 126.3° |
| N2 | N1 | C8 | 107.1° | 109.8° |
| C9 | N3 | C8 | 104.5° | 105.7° |
| C9 | N3 | C10 | 128.7° | 127.1° |
| N3 | C9 | H12 | 124.5° | 126.4° |
| N1 | C8 | N3 | 110.1° | 107.1° |
| N1 | C8 | N | 127.8° | 126.5° |
| C8 | N3 | C10 | 126.5° | 127.2° |
| N3 | C8 | N | 122.1° | 126.4° |
| N3 | C10 | C12 | 118.3° | 117.5° |
| N3 | C10 | C11 | 117.2° | 117.5° |
| N3 | C10 | H6 | 116.6° | 115.5° |
| C8 | N | C7 | 121.5° | 120.0° |
| C8 | N | H7 | 119.2° | 120.0° |
| C12 | C10 | C11 | 60.3° | 60.0° |
| C10 | C12 | C11 | 59.9° | 60.0° |
| C12 | C10 | H6 | 116.3° | 117.5° |
| C10 | C12 | H13 | 120.0° | 117.5° |
| C10 | C12 | H14 | 120.0° | 117.5° |
| C10 | C11 | C12 | 59.9° | 60.0° |
| C11 | C10 | H6 | 116.3° | 117.6° |
| C10 | C11 | H8 | 120.0° | 117.5° |
| C10 | C11 | H9 | 120.0° | 117.5° |
| C12 | C11 | H8 | 120.0° | 117.5° |
| C12 | C11 | H9 | 120.0° | 117.5° |
| C11 | C12 | H13 | 120.0° | 117.5° |
| C11 | C12 | H14 | 120.0° | 117.5° |
| N | C7 | O1 | 122.1° | 119.9° |
| N | C7 | C6 | 115.4° | 120.0° |
| C7 | N | H7 | 119.3° | 119.9° |
| O1 | C7 | C6 | 122.5° | 120.0° |
| CL | C | C14 | 118.9° | 120.0° |
| CL | C | C1 | 119.2° | 120.0° |
| C7 | C6 | C13 | 106.2° | 109.4° |
| C7 | C6 | C5 | 108.7° | 109.4° |
| C7 | C6 | H5 | 109.9° | 109.4° |
| C | C14 | C13 | 119.9° | 120.3° |
| C14 | C | C1 | 121.8° | 120.0° |
| C | C14 | H15 | 120.0° | 119.8° |
| C14 | C13 | C6 | 121.3° | 118.7° |
| C14 | C13 | C3 | 118.1° | 119.9° |
| C13 | C14 | H15 | 120.0° | 119.9° |
| C | C1 | C2 | 119.2° | 119.9° |
| C | C1 | H10 | 120.4° | 120.1° |
| C13 | C6 | C5 | 112.4° | 109.7° |
| C6 | C13 | C3 | 120.5° | 121.4° |
| C13 | C6 | H5 | 110.0° | 109.4° |
| C6 | C5 | C4 | 109.7° | 108.3° |
| C6 | C5 | H3 | 109.4° | 109.7° |
| C6 | C5 | H4 | 109.4° | 109.8° |
| C5 | C6 | H5 | 109.7° | 109.5° |
| C13 | C3 | C2 | 121.3° | 119.7° |
| C13 | C3 | O | 122.8° | 121.8° |
| C1 | C2 | C3 | 119.6° | 120.2° |
| C2 | C1 | H10 | 120.4° | 120.0° |
| C1 | C2 | H11 | 120.2° | 119.9° |
| C5 | C4 | O | 112.1° | 108.4° |
| C5 | C4 | H1 | 108.8° | 109.7° |
| C5 | C4 | H2 | 108.8° | 109.7° |
| C4 | C5 | H3 | 109.4° | 109.7° |
| C4 | C5 | H4 | 109.4° | 109.7° |
| C2 | C3 | O | 115.9° | 118.5° |
| C3 | C2 | H11 | 120.2° | 119.9° |
| C3 | O | C4 | 116.1° | 117.9° |
| O | C4 | H1 | 108.8° | 109.6° |
| O | C4 | H2 | 108.8° | 109.7° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H8 | C11 | H9 | 109.5° | 115.6° |
| H13 | C12 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | N3 | H12 | 180.0° | 179.9° |
| C9 | N2 | N1 | C8 | 0.7° | 0.0° |
| N2 | C9 | N3 | C8 | 1.0° | 0.1° |
| N2 | C9 | N3 | C10 | 172.5° | 180.0° |
| N1 | N2 | C9 | N3 | 0.2° | 0.0° |
| N2 | N1 | C8 | N3 | 1.4° | 0.1° |
| N2 | N1 | C8 | N | 179.4° | 180.0° |
| N1 | N2 | C9 | H12 | 179.8° | 180.0° |
| C9 | N3 | C8 | N1 | 1.5° | 0.1° |
| C9 | N3 | C8 | C10 | 173.7° | 179.9° |
| C9 | N3 | C8 | N | 179.2° | 180.0° |
| C9 | N3 | C10 | C12 | 37.0° | 60.0° |
| C9 | N3 | C10 | C11 | 106.1° | 8.6° |
| C9 | N3 | C10 | H6 | 109.4° | 154.3° |
| N1 | C8 | N3 | N | 179.3° | 179.9° |
| N1 | C8 | N3 | C10 | 172.3° | 180.0° |
| N1 | C8 | N | C7 | 70.5° | 0.0° |
| N1 | C8 | N | H7 | 109.5° | 179.9° |
| C8 | N3 | C10 | C12 | 135.3° | 120.0° |
| C8 | N3 | C10 | C11 | 66.2° | 171.3° |
| N3 | C8 | N | C7 | 108.7° | 179.9° |
| C8 | N3 | C10 | H6 | 78.4° | 25.6° |
| N3 | C8 | N | H7 | 71.3° | 0.0° |
| C8 | N3 | C9 | H12 | 179.0° | 180.0° |
| C10 | N3 | C8 | N | 7.1° | 0.1° |
| N3 | C10 | C12 | C11 | 106.9° | 107.5° |
| N3 | C10 | C12 | H6 | 146.4° | 145.0° |
| N3 | C10 | C11 | H6 | 144.7° | 145.0° |
| N3 | C10 | C11 | H8 | 141.9° | 145.0° |
| N3 | C10 | C11 | H9 | 0.7° | 0.1° |
| C10 | N3 | C9 | H12 | 7.5° | 0.1° |
| N3 | C10 | C12 | H13 | 2.5° | 0.0° |
| N3 | C10 | C12 | H14 | 143.6° | 145.0° |
| C8 | N | C7 | H7 | 180.0° | 179.9° |
| C8 | N | C7 | O1 | 1.2° | 5.1° |
| C8 | N | C7 | C6 | 179.7° | 174.9° |
| C12 | C10 | C11 | H6 | 106.7° | 107.5° |
| C10 | C12 | C11 | H13 | 109.4° | 107.5° |
| C10 | C12 | C11 | H14 | 109.4° | 107.5° |
| C12 | C10 | C11 | H8 | 109.4° | 107.5° |
| C12 | C10 | C11 | H9 | 109.4° | 107.5° |
| C10 | C12 | H13 | H14 | 144.8° | 145.7° |
| C10 | C11 | H8 | H9 | 144.9° | 145.7° |
| C12 | C11 | H8 | H9 | 144.8° | 145.7° |
| C11 | C12 | H13 | H14 | 144.8° | 145.7° |
| N | C7 | O1 | C6 | 178.5° | 180.0° |
| N | C7 | C6 | C13 | 154.0° | 95.8° |
| N | C7 | C6 | C5 | 84.9° | 144.0° |
| N | C7 | C6 | H5 | 35.1° | 24.1° |
| O1 | C7 | C6 | C13 | 27.4° | 84.2° |
| O1 | C7 | C6 | C5 | 93.7° | 35.9° |
| O1 | C7 | C6 | H5 | 146.3° | 155.9° |
| O1 | C7 | N | H7 | 178.8° | 175.0° |
| CL | C | C14 | C1 | 177.4° | 180.0° |
| CL | C | C14 | C13 | 177.2° | 179.9° |
| CL | C | C1 | C2 | 176.4° | 179.9° |
| CL | C | C1 | H10 | 3.6° | 0.1° |
| CL | C | C14 | H15 | 2.8° | 0.0° |
| C7 | C6 | C13 | C14 | 73.4° | 42.0° |
| C7 | C6 | C13 | C5 | 118.7° | 120.0° |
| C7 | C6 | C13 | H5 | 118.8° | 119.9° |
| C7 | C6 | C5 | H5 | 120.1° | 119.9° |
| C7 | C6 | C13 | C3 | 104.3° | 138.0° |
| C7 | C6 | C5 | C4 | 76.5° | 168.3° |
| C7 | C6 | C5 | H3 | 43.6° | 72.0° |
| C7 | C6 | C5 | H4 | 163.5° | 48.6° |
| C6 | C7 | N | H7 | 0.3° | 5.0° |
| C | C14 | C13 | H15 | 180.0° | 179.9° |
| C | C14 | C13 | C6 | 177.2° | 179.9° |
| C | C14 | C13 | C3 | 0.6° | 0.1° |
| C14 | C | C1 | C2 | 1.0° | 0.2° |
| C14 | C | C1 | H10 | 179.0° | 179.9° |
| C13 | C14 | C | C1 | 0.2° | 0.1° |
| C14 | C13 | C6 | C3 | 177.7° | 180.0° |
| C14 | C13 | C6 | C5 | 167.9° | 162.1° |
| C14 | C13 | C3 | C2 | 0.7° | 0.3° |
| C14 | C13 | C3 | O | 179.2° | 179.5° |
| C14 | C13 | C6 | H5 | 45.4° | 77.8° |
| C | C1 | C2 | H10 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.9° | 0.0° |
| C | C1 | C2 | H11 | 179.1° | 179.9° |
| C1 | C | C14 | H15 | 179.8° | 180.0° |
| C13 | C6 | C5 | H5 | 122.7° | 120.1° |
| C13 | C6 | C5 | C4 | 40.8° | 48.3° |
| C6 | C13 | C3 | C2 | 177.1° | 179.7° |
| C6 | C13 | C3 | O | 3.0° | 0.5° |
| C13 | C6 | C5 | H3 | 160.8° | 167.9° |
| C13 | C6 | C5 | H4 | 79.3° | 71.5° |
| C6 | C13 | C14 | H15 | 2.8° | 0.2° |
| C5 | C6 | C13 | C3 | 14.4° | 17.9° |
| C6 | C5 | C4 | H3 | 120.0° | 119.6° |
| C6 | C5 | C4 | H4 | 120.1° | 119.8° |
| C6 | C5 | C4 | O | 58.8° | 64.8° |
| C6 | C5 | C4 | H1 | 61.6° | 175.6° |
| C6 | C5 | C4 | H2 | 179.2° | 55.0° |
| C6 | C5 | H3 | H4 | 119.9° | 120.6° |
| C13 | C3 | C2 | C1 | 0.1° | 0.2° |
| C13 | C3 | C2 | O | 179.8° | 179.8° |
| C13 | C3 | O | C4 | 20.2° | 17.2° |
| C3 | C13 | C6 | H5 | 136.9° | 102.2° |
| C13 | C3 | C2 | H11 | 179.9° | 179.7° |
| C3 | C13 | C14 | H15 | 179.4° | 179.8° |
| C1 | C2 | C3 | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | O | 179.9° | 179.5° |
| C5 | C4 | O | C3 | 48.8° | 49.2° |
| C5 | C4 | O | H1 | 120.4° | 119.7° |
| C5 | C4 | O | H2 | 120.4° | 119.8° |
| C5 | C4 | H1 | H2 | 118.8° | 120.6° |
| C4 | C5 | H3 | H4 | 119.9° | 120.6° |
| C4 | C5 | C6 | H5 | 163.4° | 71.8° |
| C2 | C3 | O | C4 | 159.9° | 163.0° |
| C3 | C2 | C1 | H10 | 179.1° | 180.0° |
| C3 | O | C4 | H1 | 71.6° | 168.9° |
| C3 | O | C4 | H2 | 169.2° | 70.6° |
| O | C3 | C2 | H11 | 0.1° | 0.5° |
| O | C4 | H1 | H2 | 118.8° | 120.5° |
| O | C4 | C5 | H3 | 178.8° | 175.6° |
| O | C4 | C5 | H4 | 61.3° | 55.0° |
| H1 | C4 | C5 | H3 | 58.4° | 55.9° |
| H1 | C4 | C5 | H4 | 178.3° | 64.7° |
| H2 | C4 | C5 | H3 | 60.8° | 64.6° |
| H2 | C4 | C5 | H4 | 59.1° | 174.8° |
| H3 | C5 | C6 | H5 | 76.5° | 47.9° |
| H4 | C5 | C6 | H5 | 43.4° | 168.5° |
| H6 | C10 | C11 | H8 | 2.8° | 0.0° |
| H6 | C10 | C11 | H9 | 143.9° | 145.0° |
| H6 | C10 | C12 | H13 | 143.9° | 145.0° |
| H6 | C10 | C12 | H14 | 2.8° | 0.1° |
| H8 | C11 | C12 | H13 | 141.1° | 145.1° |
| H8 | C11 | C12 | H14 | 0.0° | 0.0° |
| H9 | C11 | C12 | H13 | 0.0° | 0.0° |
| H9 | C11 | C12 | H14 | 141.1° | 145.0° |
| H10 | C1 | C2 | H11 | 0.9° | 0.1° |
