KF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.35Å | Aromatic |
| N4 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.50Å | |
| C17 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| C14 | N2 | sing | 1.35Å | 1.37Å | |
| C18 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.40Å | 1.42Å | |
| C13 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | N | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | N1 | sing | 1.37Å | 1.34Å | Aromatic |
| C1 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N3 | N4 | 104.4° | 109.5° |
| N3 | C16 | C15 | 112.8° | 108.8° |
| N3 | C16 | H12 | 123.6° | 125.6° |
| N3 | N4 | C20 | 126.4° | 132.2° |
| N3 | N4 | C17 | 112.1° | 108.1° |
| C16 | C15 | C17 | 104.7° | 106.9° |
| C16 | C15 | C14 | 127.5° | 126.6° |
| C15 | C16 | H12 | 123.6° | 125.6° |
| N4 | C20 | C19 | 117.5° | 119.2° |
| C20 | N4 | C17 | 121.3° | 119.8° |
| N4 | C20 | H11 | 121.2° | 120.5° |
| C20 | C19 | C18 | 118.7° | 119.3° |
| C20 | C19 | H10 | 120.7° | 120.3° |
| C19 | C20 | H11 | 121.2° | 120.4° |
| N4 | C17 | C15 | 106.0° | 106.8° |
| N4 | C17 | N5 | 122.5° | 120.8° |
| C19 | C18 | N5 | 124.4° | 120.1° |
| C19 | C18 | H9 | 117.8° | 120.0° |
| C18 | C19 | H10 | 120.7° | 120.3° |
| C17 | C15 | C14 | 127.8° | 126.5° |
| C15 | C17 | N5 | 131.4° | 132.5° |
| C15 | C14 | O1 | 120.9° | 120.0° |
| C15 | C14 | N2 | 116.1° | 120.0° |
| C17 | N5 | C18 | 115.5° | 120.9° |
| O1 | C14 | N2 | 122.9° | 120.0° |
| C14 | N2 | C12 | 123.7° | 120.0° |
| C14 | N2 | H8 | 118.1° | 120.0° |
| N5 | C18 | H9 | 117.8° | 119.9° |
| N2 | C12 | C13 | 129.3° | 126.2° |
| N2 | C12 | C11 | 125.2° | 126.2° |
| C12 | N2 | H8 | 118.1° | 120.0° |
| C12 | C13 | N | 105.8° | 108.7° |
| C13 | C12 | C11 | 105.5° | 107.6° |
| C12 | C13 | H6 | 127.1° | 125.7° |
| C13 | N | N1 | 112.3° | 108.9° |
| N | C13 | H6 | 127.1° | 125.7° |
| C12 | C11 | C10 | 132.1° | 126.5° |
| C12 | C11 | N1 | 108.3° | 107.0° |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.5° | 109.5° |
| O | C1 | C10 | 115.0° | 119.6° |
| O | C1 | C2 | 124.2° | 119.6° |
| N | N1 | C11 | 108.2° | 107.9° |
| N | N1 | H7 | 125.9° | 126.1° |
| C10 | C11 | N1 | 119.5° | 126.5° |
| C11 | C10 | C1 | 123.1° | 119.8° |
| C11 | C10 | C9 | 117.8° | 119.8° |
| C11 | N1 | H7 | 125.9° | 126.0° |
| C10 | C1 | C2 | 120.8° | 120.7° |
| C1 | C10 | C9 | 119.1° | 120.4° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H16 | 119.5° | 120.0° |
| C10 | C9 | C8 | 121.6° | 119.6° |
| C10 | C9 | H5 | 119.2° | 120.2° |
| C2 | C3 | C8 | 118.8° | 119.7° |
| C2 | C3 | C4 | 122.4° | 121.0° |
| C3 | C2 | H16 | 119.5° | 120.0° |
| C9 | C8 | C3 | 118.7° | 119.5° |
| C9 | C8 | C7 | 122.6° | 121.1° |
| C8 | C9 | H5 | 119.2° | 120.2° |
| C8 | C3 | C4 | 118.8° | 119.2° |
| C3 | C8 | C7 | 118.6° | 119.4° |
| C3 | C4 | C5 | 120.7° | 119.7° |
| C3 | C4 | H1 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.8° | 119.7° |
| C8 | C7 | H4 | 119.6° | 120.1° |
| C4 | C5 | C6 | 120.6° | 121.1° |
| C5 | C4 | H1 | 119.7° | 120.2° |
| C4 | C5 | H2 | 119.7° | 119.5° |
| C7 | C6 | C5 | 120.5° | 120.9° |
| C7 | C6 | H3 | 119.8° | 119.5° |
| C6 | C7 | H4 | 119.6° | 120.1° |
| C6 | C5 | H2 | 119.7° | 119.5° |
| C5 | C6 | H3 | 119.8° | 119.6° |
| H13 | C | H14 | 109.5° | 109.4° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C16 | C15 | H12 | 180.0° | 179.9° |
| C16 | N3 | N4 | C20 | 175.0° | 180.0° |
| C16 | N3 | N4 | C17 | 1.2° | 0.0° |
| N3 | C16 | C15 | C17 | 0.3° | 0.0° |
| N3 | C16 | C15 | C14 | 179.6° | 180.0° |
| N4 | N3 | C16 | C15 | 0.5° | 0.0° |
| N3 | N4 | C20 | C17 | 175.8° | 179.9° |
| N3 | N4 | C20 | C19 | 176.8° | 180.0° |
| N3 | N4 | C17 | C15 | 1.4° | 0.0° |
| N3 | N4 | C17 | N5 | 178.7° | 180.0° |
| N3 | N4 | C20 | H11 | 3.2° | 0.0° |
| N4 | N3 | C16 | H12 | 179.4° | 180.0° |
| C16 | C15 | C17 | N4 | 0.9° | 0.1° |
| C16 | C15 | C17 | C14 | 179.9° | 180.0° |
| C16 | C15 | C17 | N5 | 178.0° | 180.0° |
| C16 | C15 | C14 | O1 | 1.7° | 180.0° |
| C16 | C15 | C14 | N2 | 178.9° | 0.0° |
| N4 | C20 | C19 | H11 | 180.0° | 180.0° |
| N4 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | N4 | C17 | C15 | 175.0° | 180.0° |
| C20 | N4 | C17 | N5 | 2.3° | 0.1° |
| N4 | C20 | C19 | H10 | 179.3° | 180.0° |
| C19 | C20 | N4 | C17 | 0.9° | 0.1° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | N5 | 1.0° | 0.0° |
| C20 | C19 | C18 | H9 | 179.0° | 180.0° |
| N4 | C17 | C15 | N5 | 177.0° | 179.9° |
| N4 | C17 | C15 | C14 | 178.9° | 180.0° |
| N4 | C17 | N5 | C18 | 1.9° | 0.0° |
| C17 | N4 | C20 | H11 | 179.0° | 180.0° |
| C19 | C18 | N5 | C17 | 0.2° | 0.0° |
| C19 | C18 | N5 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 179.4° | 180.0° |
| C17 | C15 | C14 | O1 | 178.5° | 0.0° |
| C17 | C15 | C14 | N2 | 1.0° | 180.0° |
| C15 | C17 | N5 | C18 | 174.7° | 180.0° |
| C17 | C15 | C16 | H12 | 179.8° | 180.0° |
| C14 | C15 | C17 | N5 | 1.9° | 0.1° |
| C15 | C14 | O1 | N2 | 179.5° | 180.0° |
| C15 | C14 | N2 | C12 | 178.8° | 180.0° |
| C15 | C14 | N2 | H8 | 1.1° | 0.0° |
| C14 | C15 | C16 | H12 | 0.4° | 0.0° |
| C17 | N5 | C18 | H9 | 179.8° | 180.0° |
| O1 | C14 | N2 | C12 | 1.7° | 0.0° |
| O1 | C14 | N2 | H8 | 178.3° | 179.9° |
| C14 | N2 | C12 | H8 | 180.0° | 180.0° |
| C14 | N2 | C12 | C13 | 8.2° | 0.1° |
| C14 | N2 | C12 | C11 | 173.9° | 180.0° |
| N5 | C18 | C19 | H10 | 179.0° | 180.0° |
| N2 | C12 | C13 | C11 | 178.3° | 179.9° |
| N2 | C12 | C13 | N | 178.4° | 180.0° |
| N2 | C12 | C11 | C10 | 0.5° | 0.1° |
| N2 | C12 | C11 | N1 | 178.6° | 179.8° |
| N2 | C12 | C13 | H6 | 1.6° | 0.0° |
| C12 | C13 | N | H6 | 180.0° | 180.0° |
| C12 | C13 | N | N1 | 0.0° | 0.2° |
| C13 | C12 | C11 | C10 | 177.8° | 180.0° |
| C13 | C12 | C11 | N1 | 0.3° | 0.3° |
| C13 | C12 | N2 | H8 | 171.8° | 180.0° |
| N | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | N | N1 | C11 | 0.2° | 0.3° |
| C13 | N | N1 | H7 | 179.8° | 179.8° |
| C12 | C11 | N1 | N | 0.3° | 0.4° |
| C12 | C11 | C10 | N1 | 178.0° | 179.7° |
| C12 | C11 | C10 | C1 | 53.9° | 65.3° |
| C12 | C11 | C10 | C9 | 129.2° | 114.7° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C12 | C11 | N1 | H7 | 179.7° | 179.8° |
| C11 | C12 | N2 | H8 | 6.1° | 0.1° |
| C | O | C1 | C10 | 177.4° | 180.0° |
| C | O | C1 | C2 | 3.1° | 0.3° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 120.1° |
| O | C1 | C10 | C11 | 5.1° | 0.0° |
| O | C1 | C10 | C2 | 179.5° | 179.7° |
| O | C1 | C10 | C9 | 178.0° | 180.0° |
| O | C1 | C2 | C3 | 179.0° | 180.0° |
| C1 | O | C | H13 | 180.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| O | C1 | C2 | H16 | 1.0° | 0.3° |
| N | N1 | C11 | C10 | 178.1° | 179.9° |
| N | N1 | C11 | H7 | 180.0° | 179.9° |
| N1 | N | C13 | H6 | 180.0° | 179.8° |
| C11 | C10 | C1 | C9 | 176.9° | 180.0° |
| C11 | C10 | C1 | C2 | 175.4° | 179.7° |
| C11 | C10 | C9 | C8 | 175.0° | 180.0° |
| C11 | C10 | C9 | H5 | 5.0° | 0.0° |
| C10 | C11 | N1 | H7 | 1.9° | 0.0° |
| N1 | C11 | C10 | C1 | 124.1° | 115.0° |
| N1 | C11 | C10 | C9 | 52.9° | 65.0° |
| C10 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C10 | C9 | C8 | 2.1° | 0.0° |
| C1 | C10 | C9 | H5 | 177.9° | 180.0° |
| C10 | C1 | C2 | H16 | 179.6° | 180.0° |
| C2 | C1 | C10 | C9 | 1.4° | 0.3° |
| C1 | C2 | C3 | H16 | 180.0° | 179.7° |
| C1 | C2 | C3 | C8 | 0.0° | 0.0° |
| C1 | C2 | C3 | C4 | 179.0° | 179.4° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C3 | 1.6° | 0.3° |
| C10 | C9 | C8 | C7 | 176.8° | 180.0° |
| C2 | C3 | C8 | C9 | 0.5° | 0.3° |
| C2 | C3 | C8 | C4 | 179.0° | 179.4° |
| C2 | C3 | C8 | C7 | 177.9° | 180.0° |
| C2 | C3 | C4 | C5 | 177.2° | 180.0° |
| C2 | C3 | C4 | H1 | 2.8° | 0.3° |
| C9 | C8 | C3 | C7 | 178.5° | 179.7° |
| C9 | C8 | C3 | C4 | 179.6° | 179.7° |
| C9 | C8 | C7 | C6 | 178.1° | 180.0° |
| C9 | C8 | C7 | H4 | 1.8° | 0.0° |
| C8 | C3 | C4 | C5 | 1.8° | 0.6° |
| C3 | C8 | C7 | C6 | 0.2° | 0.3° |
| C8 | C3 | C4 | H1 | 178.2° | 179.7° |
| C3 | C8 | C7 | H4 | 179.8° | 179.7° |
| C3 | C8 | C9 | H5 | 178.4° | 179.7° |
| C8 | C3 | C2 | H16 | 180.0° | 179.7° |
| C4 | C3 | C8 | C7 | 1.1° | 0.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H2 | 179.0° | 179.7° |
| C4 | C3 | C2 | H16 | 1.0° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.0° | 0.1° |
| C8 | C7 | C6 | H3 | 179.0° | 180.0° |
| C7 | C8 | C9 | H5 | 3.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C5 | C4 | H1 | 179.0° | 179.9° |
| C5 | C6 | C7 | H4 | 179.0° | 179.9° |
| H1 | C4 | C5 | H2 | 1.0° | 0.0° |
| H2 | C5 | C6 | H3 | 0.4° | 0.0° |
| H3 | C6 | C7 | H4 | 1.0° | 0.0° |
| H9 | C18 | C19 | H10 | 1.1° | 0.0° |
| H10 | C19 | C20 | H11 | 0.6° | 0.0° |
| H13 | C | H14 | H15 | 119.9° | 120.0° |
