KU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.22Å | 1.25Å | |
| N3 | N2 | sing | 1.28Å | 1.33Å | |
| N3 | C5 | sing | 1.37Å | 1.38Å | |
| N2 | C4 | doub | 1.31Å | 1.34Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.43Å | |
| C4 | C11 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | O4 | doub | 1.22Å | 1.25Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | O1 | sing | 1.34Å | 1.23Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 114.0° | 120.0° |
| O3 | C3 | N1 | 124.3° | 120.0° |
| N2 | N3 | C5 | 116.3° | 123.3° |
| N3 | N2 | C4 | 124.7° | 124.2° |
| N2 | N3 | H9 | 121.9° | 118.3° |
| N3 | C5 | C6 | 114.2° | 121.5° |
| N3 | C5 | C10 | 124.0° | 119.5° |
| C5 | N3 | H9 | 121.9° | 118.4° |
| N2 | C4 | C3 | 114.9° | 120.3° |
| N2 | C4 | C11 | 123.3° | 119.3° |
| C5 | C6 | C7 | 120.0° | 119.7° |
| C6 | C5 | C10 | 121.8° | 119.0° |
| C5 | C6 | H4 | 120.0° | 120.1° |
| C6 | C7 | C8 | 117.2° | 120.8° |
| C7 | C6 | H4 | 120.0° | 120.2° |
| C6 | C7 | H5 | 121.4° | 119.6° |
| C5 | C10 | C11 | 119.4° | 117.4° |
| C5 | C10 | C9 | 118.2° | 120.4° |
| C3 | C4 | C11 | 121.7° | 120.3° |
| C4 | C3 | N1 | 121.7° | 120.0° |
| C4 | C11 | C10 | 112.1° | 116.2° |
| C4 | C11 | O4 | 120.1° | 121.9° |
| C3 | N1 | C2 | 119.7° | 120.0° |
| C3 | N1 | H8 | 120.2° | 120.0° |
| C7 | C8 | C9 | 123.6° | 120.5° |
| C8 | C7 | H5 | 121.4° | 119.6° |
| C7 | C8 | H6 | 118.2° | 119.8° |
| C11 | C10 | C9 | 122.4° | 122.2° |
| C10 | C11 | O4 | 127.8° | 121.9° |
| C10 | C9 | C8 | 119.3° | 119.5° |
| C10 | C9 | H7 | 120.3° | 120.3° |
| N1 | C2 | C1 | 112.5° | 109.5° |
| N1 | C2 | H1 | 108.7° | 109.5° |
| N1 | C2 | H2 | 108.7° | 109.5° |
| C2 | N1 | H8 | 120.1° | 120.0° |
| C2 | C1 | O2 | 116.0° | 120.0° |
| C2 | C1 | O1 | 115.3° | 120.0° |
| C1 | C2 | H1 | 108.7° | 109.4° |
| C1 | C2 | H2 | 108.7° | 109.5° |
| C9 | C8 | H6 | 118.2° | 119.7° |
| C8 | C9 | H7 | 120.4° | 120.2° |
| O2 | C1 | O1 | 128.5° | 120.0° |
| C1 | O1 | H3 | 109.5° | 116.9° |
| H1 | C2 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | N2 | 21.1° | 180.0° |
| O3 | C3 | C4 | N1 | 179.7° | 180.0° |
| O3 | C3 | C4 | C11 | 162.1° | 0.0° |
| O3 | C3 | N1 | C2 | 11.4° | 0.0° |
| O3 | C3 | N1 | H8 | 168.6° | 180.0° |
| N2 | N3 | C5 | H9 | 180.0° | 179.1° |
| N2 | N3 | C5 | C6 | 177.5° | 179.4° |
| N2 | N3 | C5 | C10 | 4.0° | 0.6° |
| N3 | N2 | C4 | C3 | 176.1° | 179.4° |
| N3 | N2 | C4 | C11 | 0.7° | 0.6° |
| C5 | N3 | N2 | C4 | 3.4° | 0.9° |
| N3 | C5 | C6 | C10 | 178.5° | 180.0° |
| N3 | C5 | C6 | C7 | 178.2° | 180.0° |
| N3 | C5 | C10 | C11 | 1.8° | 0.0° |
| N3 | C5 | C10 | C9 | 179.8° | 179.7° |
| N3 | C5 | C6 | H4 | 1.8° | 0.0° |
| N2 | C4 | C3 | C11 | 176.8° | 180.0° |
| N2 | C4 | C3 | N1 | 158.6° | 0.0° |
| N2 | C4 | C11 | C10 | 1.5° | 0.0° |
| N2 | C4 | C11 | O4 | 176.9° | 180.0° |
| C4 | N2 | N3 | H9 | 176.6° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.0° |
| C6 | C5 | C10 | C11 | 179.8° | 180.0° |
| C6 | C5 | C10 | C9 | 1.4° | 0.3° |
| C5 | C6 | C7 | H5 | 178.5° | 180.0° |
| C6 | C5 | N3 | H9 | 2.4° | 0.3° |
| C7 | C6 | C5 | C10 | 0.3° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.2° |
| C6 | C7 | C8 | H6 | 178.9° | 180.0° |
| C5 | C10 | C11 | C4 | 0.9° | 0.3° |
| C5 | C10 | C11 | C9 | 178.3° | 179.7° |
| C5 | C10 | C11 | O4 | 177.4° | 179.8° |
| C5 | C10 | C9 | C8 | 1.9° | 0.6° |
| C10 | C5 | C6 | H4 | 179.7° | 179.9° |
| C5 | C10 | C9 | H7 | 178.1° | 179.7° |
| C10 | C5 | N3 | H9 | 176.0° | 179.7° |
| C3 | C4 | C11 | C10 | 178.1° | 180.0° |
| C3 | C4 | C11 | O4 | 0.4° | 0.0° |
| C4 | C3 | N1 | C2 | 168.2° | 180.0° |
| C4 | C3 | N1 | H8 | 11.8° | 0.1° |
| C11 | C4 | C3 | N1 | 18.3° | 179.9° |
| C4 | C11 | C10 | O4 | 178.3° | 180.0° |
| C4 | C11 | C10 | C9 | 177.4° | 179.9° |
| C3 | N1 | C2 | H8 | 180.0° | 179.9° |
| C3 | N1 | C2 | C1 | 174.7° | 179.9° |
| C3 | N1 | C2 | H1 | 64.8° | 60.0° |
| C3 | N1 | C2 | H2 | 54.3° | 60.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.5° |
| C7 | C8 | C9 | H6 | 180.0° | 179.7° |
| C8 | C7 | C6 | H4 | 178.5° | 180.0° |
| C7 | C8 | C9 | H7 | 179.3° | 179.8° |
| C11 | C10 | C9 | C8 | 179.8° | 179.8° |
| C11 | C10 | C9 | H7 | 0.2° | 0.1° |
| C9 | C10 | C11 | O4 | 4.3° | 0.1° |
| C10 | C9 | C8 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | H6 | 179.4° | 179.7° |
| N1 | C2 | C1 | H1 | 120.5° | 120.0° |
| N1 | C2 | C1 | H2 | 120.4° | 120.1° |
| N1 | C2 | C1 | O2 | 170.0° | 0.0° |
| N1 | C2 | C1 | O1 | 5.7° | 179.7° |
| N1 | C2 | H1 | H2 | 118.6° | 120.0° |
| C2 | C1 | O2 | O1 | 175.1° | 179.8° |
| C1 | C2 | H1 | H2 | 118.6° | 120.0° |
| C2 | C1 | O1 | H3 | 175.2° | 179.7° |
| C1 | C2 | N1 | H8 | 5.3° | 0.0° |
| C9 | C8 | C7 | H5 | 179.0° | 179.8° |
| O2 | C1 | C2 | H1 | 49.6° | 120.0° |
| O2 | C1 | C2 | H2 | 69.5° | 120.0° |
| O2 | C1 | O1 | H3 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 126.2° | 59.8° |
| O1 | C1 | C2 | H2 | 114.7° | 60.2° |
| H1 | C2 | N1 | H8 | 115.2° | 119.9° |
| H2 | C2 | N1 | H8 | 125.7° | 120.1° |
| H4 | C6 | C7 | H5 | 1.5° | 0.0° |
| H5 | C7 | C8 | H6 | 1.1° | 0.0° |
| H6 | C8 | C9 | H7 | 0.7° | 0.0° |
