KFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C5 | C16 | sing | 1.52Å | 1.51Å | |
| C4 | O | sing | 1.44Å | 1.46Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C | sing | 1.38Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.5° | 119.5° |
| C11 | C12 | C13 | 120.6° | 121.1° |
| C11 | C12 | H11 | 119.7° | 119.5° |
| C12 | C11 | H12 | 119.7° | 120.3° |
| C11 | C10 | C9 | 123.2° | 122.0° |
| C11 | C10 | C15 | 119.1° | 119.3° |
| C10 | C11 | H12 | 119.7° | 120.2° |
| C12 | C13 | C14 | 120.7° | 121.0° |
| C12 | C13 | H5 | 119.7° | 119.5° |
| C13 | C12 | H11 | 119.7° | 119.4° |
| C10 | C9 | N1 | 124.2° | 120.2° |
| C9 | C10 | C15 | 117.8° | 118.7° |
| C10 | C9 | H13 | 117.9° | 119.9° |
| C9 | N1 | C8 | 117.4° | 122.9° |
| N1 | C9 | H13 | 117.9° | 119.9° |
| C10 | C15 | C14 | 118.2° | 119.6° |
| C10 | C15 | C7 | 118.1° | 118.1° |
| C13 | C14 | C15 | 120.9° | 119.5° |
| C14 | C13 | H5 | 119.7° | 119.5° |
| C13 | C14 | H10 | 119.5° | 120.3° |
| N1 | C8 | C7 | 125.2° | 121.6° |
| N1 | C8 | H4 | 117.4° | 119.2° |
| C14 | C15 | C7 | 123.7° | 122.3° |
| C15 | C14 | H10 | 119.5° | 120.2° |
| C15 | C7 | C8 | 117.3° | 118.5° |
| C15 | C7 | N | 118.5° | 120.7° |
| C8 | C7 | N | 124.2° | 120.8° |
| C7 | C8 | H4 | 117.4° | 119.2° |
| C7 | N | C6 | 128.1° | 120.0° |
| C7 | N | H9 | 115.9° | 120.0° |
| N | C6 | C5 | 114.5° | 120.0° |
| N | C6 | O1 | 123.2° | 120.0° |
| C6 | N | H9 | 115.9° | 120.0° |
| C5 | C6 | O1 | 122.2° | 120.0° |
| C6 | C5 | C4 | 110.0° | 110.9° |
| C6 | C5 | C16 | 111.3° | 110.9° |
| C6 | C5 | H3 | 111.2° | 110.9° |
| C4 | C5 | C16 | 101.3° | 101.9° |
| C5 | C4 | O | 105.6° | 102.8° |
| C5 | C4 | H1 | 110.4° | 110.8° |
| C5 | C4 | H2 | 110.5° | 110.9° |
| C4 | C5 | H3 | 111.2° | 110.9° |
| C5 | C16 | C17 | 131.2° | 132.2° |
| C5 | C16 | C3 | 109.1° | 107.0° |
| C16 | C5 | H3 | 111.5° | 111.0° |
| C4 | O | C3 | 108.8° | 109.3° |
| O | C4 | H1 | 110.4° | 110.7° |
| O | C4 | H2 | 110.4° | 110.7° |
| C17 | C16 | C3 | 119.4° | 120.8° |
| C16 | C17 | C | 118.7° | 120.0° |
| C16 | C17 | H6 | 120.6° | 120.0° |
| C16 | C3 | O | 110.9° | 111.2° |
| C16 | C3 | C2 | 122.1° | 118.9° |
| C17 | C | CL | 118.8° | 120.1° |
| C17 | C | C1 | 121.9° | 119.7° |
| C | C17 | H6 | 120.6° | 120.1° |
| O | C3 | C2 | 127.0° | 129.9° |
| C3 | C2 | C1 | 118.4° | 120.3° |
| C3 | C2 | H7 | 120.8° | 119.9° |
| CL | C | C1 | 119.3° | 120.1° |
| C | C1 | C2 | 119.4° | 120.3° |
| C | C1 | H8 | 120.3° | 119.8° |
| C1 | C2 | H7 | 120.8° | 119.8° |
| C2 | C1 | H8 | 120.3° | 119.9° |
| H1 | C4 | H2 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 178.1° | 180.0° |
| C12 | C11 | C10 | C15 | 1.5° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C11 | C10 | C9 | C15 | 179.5° | 180.0° |
| C11 | C10 | C9 | N1 | 179.5° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.0° |
| C11 | C10 | C15 | C7 | 179.6° | 180.0° |
| C10 | C11 | C12 | H11 | 178.7° | 180.0° |
| C11 | C10 | C9 | H13 | 0.5° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H10 | 179.1° | 180.0° |
| C13 | C12 | C11 | H12 | 178.7° | 179.9° |
| C10 | C9 | N1 | H13 | 180.0° | 180.0° |
| C10 | C9 | N1 | C8 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 179.1° | 180.0° |
| C9 | C10 | C15 | C7 | 0.9° | 0.0° |
| C9 | C10 | C11 | H12 | 1.9° | 0.1° |
| N1 | C9 | C10 | C15 | 0.0° | 0.0° |
| C9 | N1 | C8 | C7 | 0.0° | 0.0° |
| C9 | N1 | C8 | H4 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.0° |
| C10 | C15 | C14 | C7 | 179.9° | 180.0° |
| C10 | C15 | C7 | C8 | 1.3° | 0.0° |
| C10 | C15 | C7 | N | 175.8° | 180.0° |
| C10 | C15 | C14 | H10 | 179.3° | 180.0° |
| C15 | C10 | C11 | H12 | 178.5° | 180.0° |
| C15 | C10 | C9 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C7 | 179.2° | 180.0° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| N1 | C8 | C7 | C15 | 0.9° | 0.0° |
| N1 | C8 | C7 | H4 | 180.0° | 180.0° |
| N1 | C8 | C7 | N | 176.0° | 180.0° |
| C8 | N1 | C9 | H13 | 179.6° | 180.0° |
| C14 | C15 | C7 | C8 | 178.7° | 180.0° |
| C14 | C15 | C7 | N | 4.2° | 0.0° |
| C15 | C14 | C13 | H5 | 179.1° | 180.0° |
| C15 | C7 | C8 | N | 176.9° | 180.0° |
| C15 | C7 | N | C6 | 94.0° | 155.2° |
| C15 | C7 | C8 | H4 | 179.1° | 180.0° |
| C15 | C7 | N | H9 | 86.0° | 24.8° |
| C7 | C15 | C14 | H10 | 0.8° | 0.0° |
| C8 | C7 | N | C6 | 82.8° | 24.8° |
| C8 | C7 | N | H9 | 97.1° | 155.2° |
| C7 | N | C6 | H9 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 174.5° | 174.5° |
| C7 | N | C6 | O1 | 2.2° | 5.6° |
| N | C7 | C8 | H4 | 4.0° | 0.0° |
| N | C6 | C5 | O1 | 176.8° | 179.9° |
| N | C6 | C5 | C4 | 103.2° | 61.5° |
| N | C6 | C5 | C16 | 145.3° | 174.0° |
| N | C6 | C5 | H3 | 20.4° | 62.2° |
| C6 | C5 | C4 | C16 | 117.8° | 118.1° |
| C6 | C5 | C4 | H3 | 123.6° | 123.7° |
| C6 | C5 | C16 | H3 | 124.8° | 123.7° |
| C6 | C5 | C4 | O | 97.7° | 143.5° |
| C6 | C5 | C16 | C17 | 74.0° | 46.1° |
| C6 | C5 | C16 | C3 | 100.2° | 133.8° |
| C6 | C5 | C4 | H1 | 21.7° | 25.2° |
| C6 | C5 | C4 | H2 | 142.9° | 98.1° |
| C5 | C6 | N | H9 | 5.5° | 5.5° |
| O1 | C6 | C5 | C4 | 73.6° | 118.6° |
| O1 | C6 | C5 | C16 | 37.9° | 6.1° |
| O1 | C6 | C5 | H3 | 162.8° | 117.7° |
| O1 | C6 | N | H9 | 177.8° | 174.4° |
| C4 | C5 | C16 | H3 | 118.4° | 118.2° |
| C5 | C4 | O | H1 | 119.4° | 118.3° |
| C5 | C4 | O | H2 | 119.4° | 118.5° |
| C4 | C5 | C16 | C17 | 169.1° | 164.3° |
| C4 | C5 | C16 | C3 | 16.6° | 15.7° |
| C5 | C4 | O | C3 | 17.6° | 27.6° |
| C5 | C4 | H1 | H2 | 121.8° | 123.5° |
| C16 | C5 | C4 | O | 20.1° | 25.4° |
| C5 | C16 | C17 | C3 | 173.8° | 179.9° |
| C5 | C16 | C17 | C | 171.1° | 179.6° |
| C5 | C16 | C3 | O | 6.7° | 0.7° |
| C5 | C16 | C3 | C2 | 173.2° | 179.5° |
| C16 | C5 | C4 | H1 | 139.5° | 92.9° |
| C16 | C5 | C4 | H2 | 99.3° | 143.7° |
| C5 | C16 | C17 | H6 | 8.9° | 0.4° |
| C4 | O | C3 | C16 | 7.1° | 18.6° |
| C4 | O | C3 | C2 | 173.0° | 161.5° |
| O | C4 | H1 | H2 | 121.8° | 123.2° |
| O | C4 | C5 | H3 | 138.6° | 92.8° |
| C16 | C17 | C | H6 | 180.0° | 180.0° |
| C17 | C16 | C3 | O | 178.2° | 179.4° |
| C17 | C16 | C3 | C2 | 1.8° | 0.5° |
| C16 | C17 | C | CL | 178.5° | 180.0° |
| C16 | C17 | C | C1 | 1.2° | 0.0° |
| C17 | C16 | C5 | H3 | 50.7° | 77.6° |
| C3 | C16 | C17 | C | 2.7° | 0.4° |
| C16 | C3 | O | C2 | 179.9° | 179.9° |
| C16 | C3 | C2 | C1 | 0.5° | 0.3° |
| C3 | C16 | C5 | H3 | 135.0° | 102.5° |
| C3 | C16 | C17 | H6 | 177.3° | 179.6° |
| C16 | C3 | C2 | H7 | 179.5° | 179.7° |
| C17 | C | CL | C1 | 179.8° | 179.9° |
| C17 | C | C1 | C2 | 1.1° | 0.2° |
| C17 | C | C1 | H8 | 178.9° | 179.8° |
| O | C3 | C2 | C1 | 179.4° | 179.6° |
| C3 | O | C4 | H1 | 137.0° | 90.8° |
| C3 | O | C4 | H2 | 101.8° | 146.1° |
| O | C3 | C2 | H7 | 0.6° | 0.5° |
| C3 | C2 | C1 | C | 1.9° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | H8 | 178.1° | 180.0° |
| CL | C | C1 | C2 | 179.2° | 179.8° |
| CL | C | C17 | H6 | 1.5° | 0.0° |
| CL | C | C1 | H8 | 0.9° | 0.2° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C1 | C | C17 | H6 | 178.7° | 180.0° |
| C | C1 | C2 | H7 | 178.0° | 180.0° |
| H1 | C4 | C5 | H3 | 102.0° | 148.9° |
| H2 | C4 | C5 | H3 | 19.2° | 25.6° |
| H5 | C13 | C14 | H10 | 0.9° | 0.1° |
| H5 | C13 | C12 | H11 | 0.1° | 0.0° |
| H7 | C2 | C1 | H8 | 2.0° | 0.0° |
| H11 | C12 | C11 | H12 | 1.3° | 0.0° |
