K1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.28Å | 1.36Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.34Å | Aromatic |
| N05 | C04 | sing | 1.36Å | 1.35Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.41Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.38Å | 1.43Å | |
| N4 | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.53Å | |
| N07 | C08 | sing | 1.47Å | 1.46Å | |
| N07 | C20 | sing | 1.37Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.51Å | Aromatic |
| C04 | C20 | doub | 1.40Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.52Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.52Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C03 | N24 | doub | 1.33Å | 1.41Å | Aromatic |
| C20 | N21 | sing | 1.33Å | 1.48Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.53Å | Aromatic |
| C09 | C19 | doub | 1.38Å | 1.53Å | Aromatic |
| N24 | C22 | sing | 1.32Å | 1.44Å | Aromatic |
| N21 | C22 | doub | 1.32Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C22 | CL23 | sing | 1.74Å | 1.77Å | |
| C19 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| N02 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | N1 | 107.8° | 110.4° |
| N2 | N3 | N4 | 107.9° | 106.8° |
| N2 | N1 | C1 | 108.2° | 110.5° |
| C06 | N05 | C04 | 106.1° | 109.4° |
| N05 | C06 | N07 | 109.7° | 110.0° |
| N05 | C06 | H6 | 125.2° | 124.9° |
| N05 | C04 | C03 | 130.2° | 134.6° |
| N05 | C04 | C20 | 108.5° | 107.2° |
| C06 | N07 | C08 | 128.6° | 126.3° |
| C06 | N07 | C20 | 106.9° | 107.4° |
| N07 | C06 | H6 | 125.1° | 125.0° |
| N3 | N4 | C1 | 108.1° | 105.2° |
| N3 | N4 | H12 | 126.0° | 127.4° |
| N1 | C1 | N4 | 108.0° | 107.1° |
| N1 | C1 | C11 | 125.5° | 126.5° |
| C01 | N02 | C03 | 121.2° | 120.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.4° | 109.5° |
| C01 | N02 | H11 | 106.5° | 120.0° |
| N02 | C03 | C04 | 118.0° | 120.8° |
| N02 | C03 | N24 | 124.1° | 120.8° |
| C03 | N02 | H11 | 106.5° | 120.0° |
| N4 | C1 | C11 | 126.6° | 126.4° |
| C1 | N4 | H12 | 125.9° | 127.4° |
| C1 | C11 | C10 | 117.6° | 120.1° |
| C1 | C11 | C17 | 122.4° | 120.2° |
| C08 | N07 | C20 | 124.6° | 126.3° |
| N07 | C08 | C09 | 106.3° | 109.5° |
| N07 | C08 | H7 | 110.3° | 109.4° |
| N07 | C08 | H8 | 110.3° | 109.5° |
| N07 | C20 | C04 | 108.8° | 106.0° |
| N07 | C20 | N21 | 129.1° | 134.9° |
| C03 | C04 | C20 | 121.3° | 118.2° |
| C04 | C03 | N24 | 117.9° | 118.4° |
| C04 | C20 | N21 | 122.1° | 119.1° |
| C11 | C10 | C09 | 120.2° | 119.8° |
| C10 | C11 | C17 | 120.0° | 119.7° |
| C11 | C10 | H1 | 119.9° | 120.1° |
| C10 | C09 | C08 | 118.0° | 119.9° |
| C10 | C09 | C19 | 120.0° | 120.2° |
| C09 | C10 | H1 | 119.9° | 120.1° |
| C08 | C09 | C19 | 122.0° | 119.9° |
| C09 | C08 | H7 | 110.2° | 109.5° |
| C09 | C08 | H8 | 110.3° | 109.5° |
| C03 | N24 | C22 | 120.1° | 121.2° |
| C20 | N21 | C22 | 116.1° | 120.6° |
| C11 | C17 | C18 | 119.9° | 119.9° |
| C11 | C17 | H2 | 120.0° | 120.0° |
| C09 | C19 | C18 | 120.1° | 120.3° |
| C09 | C19 | H10 | 119.9° | 119.8° |
| N24 | C22 | N21 | 122.5° | 122.4° |
| N24 | C22 | CL23 | 119.9° | 118.8° |
| N21 | C22 | CL23 | 117.7° | 118.8° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C18 | C17 | H2 | 120.0° | 120.1° |
| C17 | C18 | H9 | 120.2° | 119.9° |
| C19 | C18 | H9 | 120.2° | 119.9° |
| C18 | C19 | H10 | 120.0° | 119.9° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | N1 | C1 | 0.6° | 0.4° |
| N2 | N3 | N4 | C1 | 0.2° | 0.1° |
| N2 | N3 | N4 | H12 | 179.8° | 180.0° |
| N1 | N2 | N3 | N4 | 0.2° | 0.2° |
| N2 | N1 | C1 | N4 | 0.7° | 0.4° |
| N2 | N1 | C1 | C11 | 179.4° | 179.8° |
| N05 | C06 | N07 | H6 | 180.0° | 180.0° |
| N05 | C06 | N07 | C08 | 179.9° | 180.0° |
| N05 | C06 | N07 | C20 | 1.2° | 0.4° |
| C06 | N05 | C04 | C03 | 179.5° | 180.0° |
| C06 | N05 | C04 | C20 | 1.5° | 0.0° |
| C04 | N05 | C06 | N07 | 1.6° | 0.3° |
| N05 | C04 | C03 | N02 | 2.9° | 0.0° |
| N05 | C04 | C20 | N07 | 0.8° | 0.2° |
| N05 | C04 | C03 | C20 | 177.8° | 180.0° |
| N05 | C04 | C03 | N24 | 178.8° | 180.0° |
| N05 | C04 | C20 | N21 | 178.8° | 180.0° |
| C04 | N05 | C06 | H6 | 178.3° | 179.8° |
| C06 | N07 | C08 | C20 | 178.5° | 179.5° |
| C06 | N07 | C20 | C04 | 0.2° | 0.4° |
| C06 | N07 | C08 | C09 | 78.0° | 95.0° |
| C06 | N07 | C20 | N21 | 179.7° | 179.9° |
| C06 | N07 | C08 | H7 | 162.5° | 144.9° |
| C06 | N07 | C08 | H8 | 41.5° | 25.0° |
| N3 | N4 | C1 | N1 | 0.6° | 0.3° |
| N3 | N4 | C1 | H12 | 180.0° | 179.9° |
| N3 | N4 | C1 | C11 | 179.2° | 180.0° |
| N1 | C1 | N4 | C11 | 178.7° | 179.7° |
| N1 | C1 | C11 | C10 | 40.4° | 0.3° |
| N1 | C1 | C11 | C17 | 140.2° | 179.6° |
| N1 | C1 | N4 | H12 | 179.5° | 179.8° |
| C01 | N02 | C03 | H11 | 121.7° | 179.9° |
| C01 | N02 | C03 | C04 | 175.9° | 179.9° |
| C01 | N02 | C03 | N24 | 5.9° | 0.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C03 | C04 | N24 | 178.3° | 179.9° |
| N02 | C03 | C04 | C20 | 179.3° | 180.0° |
| N02 | C03 | N24 | C22 | 179.3° | 180.0° |
| C03 | N02 | C01 | H3 | 180.0° | 60.0° |
| C03 | N02 | C01 | H4 | 60.0° | 180.0° |
| C03 | N02 | C01 | H5 | 60.0° | 60.1° |
| N4 | C1 | C11 | C10 | 138.0° | 180.0° |
| N4 | C1 | C11 | C17 | 41.4° | 0.1° |
| C1 | C11 | C10 | C17 | 179.4° | 179.9° |
| C1 | C11 | C10 | C09 | 179.5° | 179.9° |
| C1 | C11 | C17 | C18 | 179.6° | 179.9° |
| C1 | C11 | C10 | H1 | 0.5° | 0.2° |
| C1 | C11 | C17 | H2 | 0.4° | 0.1° |
| C11 | C1 | N4 | H12 | 0.8° | 0.0° |
| C08 | N07 | C20 | C04 | 179.0° | 180.0° |
| N07 | C08 | C09 | C10 | 99.8° | 90.0° |
| N07 | C08 | C09 | H7 | 119.5° | 120.0° |
| N07 | C08 | C09 | H8 | 119.5° | 120.0° |
| C08 | N07 | C20 | N21 | 1.5° | 0.3° |
| N07 | C08 | C09 | C19 | 79.5° | 90.0° |
| C08 | N07 | C06 | H6 | 0.1° | 0.0° |
| N07 | C08 | H7 | H8 | 121.5° | 120.0° |
| N07 | C20 | C04 | C03 | 179.0° | 179.7° |
| N07 | C20 | C04 | N21 | 179.5° | 179.8° |
| C20 | N07 | C08 | C09 | 100.5° | 85.5° |
| N07 | C20 | N21 | C22 | 179.2° | 179.7° |
| C20 | N07 | C06 | H6 | 178.8° | 179.6° |
| C20 | N07 | C08 | H7 | 19.0° | 34.6° |
| C20 | N07 | C08 | H8 | 140.0° | 154.5° |
| C03 | C04 | C20 | N21 | 0.5° | 0.0° |
| C04 | C03 | N24 | C22 | 1.0° | 0.0° |
| C04 | C03 | N02 | H11 | 54.3° | 0.0° |
| C20 | C04 | C03 | N24 | 1.0° | 0.1° |
| C04 | C20 | N21 | C22 | 0.2° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 179.5° | 180.0° |
| C11 | C10 | C09 | C19 | 0.1° | 0.1° |
| C10 | C11 | C17 | C18 | 0.3° | 0.0° |
| C10 | C11 | C17 | H2 | 179.8° | 180.0° |
| C10 | C09 | C08 | C19 | 179.3° | 179.9° |
| C09 | C10 | C11 | C17 | 0.1° | 0.0° |
| C10 | C09 | C19 | C18 | 0.2° | 0.1° |
| C10 | C09 | C08 | H7 | 140.7° | 150.0° |
| C10 | C09 | C08 | H8 | 19.7° | 29.9° |
| C10 | C09 | C19 | H10 | 179.8° | 180.0° |
| C08 | C09 | C19 | C18 | 179.5° | 180.0° |
| C08 | C09 | C10 | H1 | 0.5° | 0.3° |
| C09 | C08 | H7 | H8 | 121.5° | 120.0° |
| C08 | C09 | C19 | H10 | 0.4° | 0.1° |
| C03 | N24 | C22 | N21 | 0.8° | 0.0° |
| C03 | N24 | C22 | CL23 | 179.7° | 179.9° |
| N24 | C03 | N02 | H11 | 127.5° | 179.9° |
| C20 | N21 | C22 | N24 | 0.3° | 0.0° |
| C20 | N21 | C22 | CL23 | 179.8° | 180.0° |
| C11 | C17 | C18 | H2 | 180.0° | 180.0° |
| C11 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | C17 | C18 | H9 | 179.6° | 180.0° |
| C09 | C19 | C18 | C17 | 0.3° | 0.1° |
| C09 | C19 | C18 | H10 | 180.0° | 179.9° |
| C19 | C09 | C10 | H1 | 179.9° | 179.7° |
| C19 | C09 | C08 | H7 | 40.0° | 29.9° |
| C19 | C09 | C08 | H8 | 161.0° | 150.0° |
| C09 | C19 | C18 | H9 | 179.7° | 179.9° |
| N24 | C22 | N21 | CL23 | 179.5° | 180.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 179.6° | 180.0° |
| C19 | C18 | C17 | H2 | 179.7° | 179.9° |
| H2 | C17 | C18 | H9 | 0.3° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | N02 | H11 | 58.4° | 119.9° |
| H4 | C01 | N02 | H11 | 61.6° | 0.1° |
| H5 | C01 | N02 | H11 | 178.3° | 120.0° |
| H9 | C18 | C19 | H10 | 0.4° | 0.0° |
