K3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.30Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N10 | sing | 1.38Å | 1.40Å | |
| N3 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | N21 | sing | 1.38Å | 1.41Å | |
| N5 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C9 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.49Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | F18 | sing | 1.40Å | 1.42Å | |
| C17 | F19 | sing | 1.40Å | 1.43Å | |
| C17 | F20 | sing | 1.40Å | 1.40Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| N21 | H11 | sing | 0.97Å | 1.00Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 120.2° | 120.9° |
| N1 | C2 | N3 | 126.9° | 122.4° |
| N1 | C2 | N10 | 116.2° | 118.7° |
| N1 | C4 | C8 | 116.9° | 118.5° |
| N1 | C4 | N21 | 115.8° | 120.8° |
| N3 | C2 | N10 | 116.9° | 118.8° |
| C2 | N3 | C9 | 115.4° | 120.7° |
| C2 | N10 | H6 | 109.5° | 120.1° |
| C2 | N10 | H7 | 109.5° | 120.0° |
| N3 | C9 | N5 | 132.3° | 134.0° |
| N3 | C9 | C8 | 120.6° | 118.6° |
| C8 | C4 | N21 | 127.3° | 120.7° |
| C4 | C8 | C7 | 136.6° | 134.9° |
| C4 | C8 | C9 | 119.9° | 118.9° |
| C4 | N21 | C22 | 119.3° | 120.0° |
| C4 | N21 | H11 | 107.0° | 120.0° |
| C6 | N5 | C9 | 112.0° | 110.3° |
| N5 | C6 | C7 | 108.6° | 109.6° |
| N5 | C6 | H1 | 125.7° | 125.2° |
| C6 | N5 | H5 | 124.0° | 124.8° |
| N5 | C9 | C8 | 107.2° | 107.4° |
| C9 | N5 | H5 | 124.0° | 124.9° |
| C6 | C7 | C8 | 108.8° | 106.5° |
| C6 | C7 | C12 | 119.0° | 126.8° |
| C7 | C6 | H1 | 125.7° | 125.1° |
| C8 | C7 | C12 | 131.4° | 126.7° |
| C7 | C8 | C9 | 103.3° | 106.2° |
| C7 | C12 | C11 | 124.0° | 120.2° |
| C7 | C12 | C15 | 116.6° | 120.1° |
| C16 | C11 | C12 | 121.0° | 119.9° |
| C11 | C16 | C14 | 119.9° | 120.1° |
| C16 | C11 | H8 | 119.5° | 120.1° |
| C11 | C16 | H10 | 120.1° | 119.9° |
| C11 | C12 | C15 | 118.2° | 119.8° |
| C12 | C11 | H8 | 119.5° | 120.1° |
| C12 | C15 | C13 | 120.7° | 119.8° |
| C12 | C15 | H2 | 119.6° | 120.1° |
| C15 | C13 | C17 | 122.2° | 119.9° |
| C15 | C13 | C14 | 118.8° | 120.2° |
| C13 | C15 | H2 | 119.6° | 120.1° |
| C17 | C13 | C14 | 118.8° | 119.9° |
| C13 | C17 | F18 | 116.6° | 109.5° |
| C13 | C17 | F19 | 110.7° | 109.5° |
| C13 | C17 | F20 | 104.4° | 109.5° |
| C13 | C14 | C16 | 120.8° | 120.2° |
| C13 | C14 | H9 | 119.6° | 119.9° |
| C16 | C14 | H9 | 119.6° | 119.9° |
| C14 | C16 | H10 | 120.0° | 119.9° |
| F18 | C17 | F19 | 111.7° | 109.5° |
| F18 | C17 | F20 | 106.5° | 109.4° |
| F19 | C17 | F20 | 106.1° | 109.5° |
| N21 | C22 | C23 | 104.8° | 109.5° |
| N21 | C22 | H3 | 110.6° | 109.5° |
| N21 | C22 | H4 | 110.6° | 109.5° |
| C22 | N21 | H11 | 106.9° | 120.0° |
| C23 | C22 | H3 | 110.6° | 109.4° |
| C23 | C22 | H4 | 110.6° | 109.5° |
| C22 | C23 | H12 | 109.5° | 109.4° |
| C22 | C23 | H13 | 109.5° | 109.4° |
| C22 | C23 | H14 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H6 | N10 | H7 | 109.5° | 120.0° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N10 | 178.4° | 180.0° |
| N1 | C2 | N3 | C9 | 1.1° | 0.0° |
| C2 | N1 | C4 | C8 | 1.3° | 0.0° |
| C2 | N1 | C4 | N21 | 179.5° | 180.0° |
| N1 | C2 | N10 | H6 | 0.0° | 0.0° |
| N1 | C2 | N10 | H7 | 120.0° | 180.0° |
| C4 | N1 | C2 | N3 | 1.4° | 0.0° |
| C4 | N1 | C2 | N10 | 177.0° | 180.0° |
| N1 | C4 | C8 | N21 | 179.1° | 179.9° |
| N1 | C4 | C8 | C7 | 174.8° | 180.0° |
| N1 | C4 | C8 | C9 | 1.1° | 0.1° |
| N1 | C4 | N21 | C22 | 2.3° | 0.0° |
| N1 | C4 | N21 | H11 | 123.7° | 180.0° |
| C2 | N3 | C9 | N5 | 177.2° | 179.9° |
| C2 | N3 | C9 | C8 | 3.5° | 0.0° |
| N3 | C2 | N10 | H6 | 178.6° | 180.0° |
| N3 | C2 | N10 | H7 | 58.6° | 0.0° |
| N10 | C2 | N3 | C9 | 179.5° | 180.0° |
| C2 | N10 | H6 | H7 | 120.0° | 180.0° |
| N3 | C9 | C8 | C4 | 3.7° | 0.1° |
| N3 | C9 | N5 | C6 | 178.0° | 180.0° |
| N3 | C9 | N5 | C8 | 179.3° | 179.9° |
| N3 | C9 | C8 | C7 | 179.2° | 180.0° |
| N3 | C9 | N5 | H5 | 2.0° | 0.1° |
| C4 | C8 | C9 | N5 | 176.9° | 180.0° |
| C4 | C8 | C7 | C6 | 178.1° | 180.0° |
| C4 | C8 | C7 | C9 | 174.4° | 179.9° |
| C4 | C8 | C7 | C12 | 12.6° | 0.1° |
| C8 | C4 | N21 | C22 | 176.9° | 180.0° |
| C8 | C4 | N21 | H11 | 55.5° | 0.1° |
| N21 | C4 | C8 | C7 | 4.3° | 0.1° |
| N21 | C4 | C8 | C9 | 178.0° | 180.0° |
| C4 | N21 | C22 | H11 | 121.4° | 180.0° |
| C4 | N21 | C22 | C23 | 142.8° | 180.0° |
| C4 | N21 | C22 | H3 | 23.6° | 60.0° |
| C4 | N21 | C22 | H4 | 97.9° | 60.0° |
| C6 | N5 | C9 | H5 | 180.0° | 179.9° |
| N5 | C6 | C7 | H1 | 180.0° | 180.0° |
| N5 | C6 | C7 | C8 | 4.6° | 0.0° |
| N5 | C6 | C7 | C12 | 175.5° | 180.0° |
| C6 | N5 | C9 | C8 | 1.4° | 0.1° |
| C9 | N5 | C6 | C7 | 3.9° | 0.0° |
| N5 | C9 | C8 | C7 | 1.3° | 0.1° |
| C9 | N5 | C6 | H1 | 176.1° | 179.9° |
| C6 | C7 | C8 | C12 | 169.3° | 180.0° |
| C6 | C7 | C8 | C9 | 3.7° | 0.1° |
| C6 | C7 | C12 | C11 | 41.2° | 130.0° |
| C6 | C7 | C12 | C15 | 126.4° | 50.0° |
| C7 | C6 | N5 | H5 | 176.1° | 180.0° |
| C8 | C7 | C12 | C11 | 150.4° | 50.0° |
| C8 | C7 | C12 | C15 | 42.0° | 130.1° |
| C8 | C7 | C6 | H1 | 175.4° | 180.0° |
| C12 | C7 | C8 | C9 | 173.0° | 180.0° |
| C7 | C12 | C11 | C16 | 175.2° | 179.4° |
| C7 | C12 | C11 | C15 | 167.4° | 180.0° |
| C7 | C12 | C15 | C13 | 176.3° | 180.0° |
| C12 | C7 | C6 | H1 | 4.5° | 0.0° |
| C7 | C12 | C15 | H2 | 3.7° | 0.0° |
| C7 | C12 | C11 | H8 | 4.8° | 0.3° |
| C8 | C9 | N5 | H5 | 178.7° | 180.0° |
| C16 | C11 | C12 | H8 | 180.0° | 179.2° |
| C16 | C11 | C12 | C15 | 7.8° | 0.5° |
| C11 | C16 | C14 | C13 | 0.1° | 0.6° |
| C11 | C16 | C14 | H10 | 180.0° | 179.2° |
| C11 | C16 | C14 | H9 | 179.9° | 179.5° |
| C11 | C12 | C15 | C13 | 8.0° | 0.0° |
| C12 | C11 | C16 | C14 | 4.0° | 0.8° |
| C11 | C12 | C15 | H2 | 172.0° | 180.0° |
| C12 | C11 | C16 | H10 | 176.0° | 180.0° |
| C12 | C15 | C13 | H2 | 180.0° | 180.0° |
| C12 | C15 | C13 | C17 | 179.2° | 180.0° |
| C12 | C15 | C13 | C14 | 4.2° | 0.3° |
| C15 | C12 | C11 | H8 | 172.2° | 179.7° |
| C15 | C13 | C17 | C14 | 175.0° | 179.7° |
| C15 | C13 | C14 | C16 | 0.2° | 0.0° |
| C15 | C13 | C17 | F18 | 44.3° | 90.0° |
| C15 | C13 | C17 | F19 | 173.4° | 150.0° |
| C15 | C13 | C17 | F20 | 72.8° | 30.0° |
| C15 | C13 | C14 | H9 | 179.8° | 180.0° |
| C17 | C13 | C14 | C16 | 175.4° | 179.7° |
| C13 | C17 | F18 | F19 | 128.6° | 120.0° |
| C13 | C17 | F18 | F20 | 116.0° | 120.0° |
| C13 | C17 | F19 | F20 | 112.7° | 120.0° |
| C17 | C13 | C15 | H2 | 0.8° | 0.0° |
| C17 | C13 | C14 | H9 | 4.6° | 0.2° |
| C13 | C14 | C16 | H9 | 180.0° | 180.0° |
| C14 | C13 | C17 | F18 | 140.8° | 89.8° |
| C14 | C13 | C17 | F19 | 11.6° | 30.2° |
| C14 | C13 | C17 | F20 | 102.1° | 150.3° |
| C14 | C13 | C15 | H2 | 175.8° | 179.7° |
| C13 | C14 | C16 | H10 | 179.9° | 179.8° |
| C14 | C16 | C11 | H8 | 176.0° | 180.0° |
| F18 | C17 | F19 | F20 | 115.6° | 120.0° |
| N21 | C22 | C23 | H3 | 119.3° | 120.0° |
| N21 | C22 | C23 | H4 | 119.2° | 120.0° |
| N21 | C22 | H3 | H4 | 122.2° | 120.0° |
| N21 | C22 | C23 | H12 | 180.0° | 60.0° |
| N21 | C22 | C23 | H13 | 60.0° | 60.0° |
| N21 | C22 | C23 | H14 | 60.0° | 180.0° |
| C23 | C22 | H3 | H4 | 122.2° | 120.0° |
| C23 | C22 | N21 | H11 | 95.8° | 0.0° |
| C22 | C23 | H12 | H13 | 120.0° | 119.9° |
| C22 | C23 | H12 | H14 | 120.0° | 120.0° |
| C22 | C23 | H13 | H14 | 120.0° | 120.0° |
| H1 | C6 | N5 | H5 | 3.9° | 0.0° |
| H3 | C22 | N21 | H11 | 145.0° | 120.0° |
| H3 | C22 | C23 | H12 | 60.7° | 180.0° |
| H3 | C22 | C23 | H13 | 179.2° | 60.0° |
| H3 | C22 | C23 | H14 | 59.2° | 60.0° |
| H4 | C22 | N21 | H11 | 23.5° | 120.0° |
| H4 | C22 | C23 | H12 | 60.8° | 60.0° |
| H4 | C22 | C23 | H13 | 59.3° | 179.9° |
| H4 | C22 | C23 | H14 | 179.3° | 60.0° |
| H8 | C11 | C16 | H10 | 4.0° | 0.8° |
| H9 | C14 | C16 | H10 | 0.1° | 0.2° |
| H12 | C23 | H13 | H14 | 120.0° | 120.1° |
