KC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| N02 | C03 | sing | 1.35Å | 1.45Å | |
| O04 | C03 | doub | 1.22Å | 1.18Å | |
| C03 | C05 | sing | 1.48Å | 1.51Å | |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C32 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C31 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.39Å | |
| O09 | C10 | sing | 1.43Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C30 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C29 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.43Å | |
| N14 | C15 | sing | 1.35Å | 1.44Å | |
| C15 | O16 | doub | 1.22Å | 1.19Å | |
| C15 | N17 | sing | 1.35Å | 1.45Å | |
| N17 | C18 | sing | 1.40Å | 1.44Å | |
| C28 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| F24 | C23 | sing | 1.40Å | 1.37Å | |
| F26 | C23 | sing | 1.40Å | 1.36Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.40Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.38Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 119.5° | 120.0° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| C01 | N02 | H8 | 120.2° | 120.0° |
| N02 | C03 | O04 | 121.9° | 120.0° |
| N02 | C03 | C05 | 118.9° | 120.0° |
| C03 | N02 | H8 | 120.2° | 120.0° |
| O04 | C03 | C05 | 119.1° | 120.0° |
| C03 | C05 | C06 | 120.1° | 120.1° |
| C03 | C05 | C32 | 118.0° | 120.1° |
| C06 | C05 | C32 | 121.8° | 119.8° |
| C05 | C06 | C07 | 118.9° | 119.9° |
| C05 | C06 | H9 | 120.6° | 120.0° |
| C05 | C32 | C31 | 119.2° | 119.9° |
| C05 | C32 | H24 | 120.4° | 120.1° |
| C06 | C07 | C08 | 119.4° | 120.1° |
| C07 | C06 | H9 | 120.5° | 120.1° |
| C06 | C07 | H10 | 120.3° | 120.0° |
| C32 | C31 | C08 | 119.3° | 120.1° |
| C32 | C31 | H23 | 120.4° | 119.9° |
| C31 | C32 | H24 | 120.4° | 120.1° |
| C07 | C08 | C31 | 121.4° | 120.2° |
| C07 | C08 | O09 | 119.3° | 119.9° |
| C08 | C07 | H10 | 120.3° | 120.0° |
| C31 | C08 | O09 | 119.2° | 119.9° |
| C08 | C31 | H23 | 120.4° | 120.0° |
| C08 | O09 | C10 | 106.7° | 117.0° |
| O09 | C10 | C11 | 108.2° | 109.5° |
| O09 | C10 | C30 | 108.7° | 109.5° |
| O09 | C10 | H1 | 110.1° | 109.5° |
| C11 | C10 | C30 | 113.3° | 109.5° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C11 | C10 | H1 | 108.3° | 109.4° |
| C10 | C11 | H11 | 109.2° | 109.4° |
| C10 | C11 | H12 | 109.2° | 109.5° |
| C10 | C30 | C29 | 111.5° | 109.5° |
| C30 | C10 | H1 | 108.3° | 109.5° |
| C10 | C30 | H21 | 109.0° | 109.5° |
| C10 | C30 | H22 | 109.0° | 109.4° |
| C11 | C12 | C13 | 110.0° | 109.5° |
| C12 | C11 | H11 | 109.2° | 109.5° |
| C12 | C11 | H12 | 109.2° | 109.5° |
| C11 | C12 | H13 | 109.3° | 109.5° |
| C11 | C12 | H14 | 109.3° | 109.5° |
| C30 | C29 | C13 | 112.5° | 109.5° |
| C30 | C29 | H19 | 108.7° | 109.5° |
| C30 | C29 | H20 | 108.7° | 109.4° |
| C29 | C30 | H21 | 109.0° | 109.5° |
| C29 | C30 | H22 | 108.9° | 109.5° |
| C12 | C13 | C29 | 111.1° | 109.5° |
| C12 | C13 | N14 | 108.5° | 109.4° |
| C12 | C13 | H2 | 111.5° | 109.5° |
| C13 | C12 | H13 | 109.3° | 109.5° |
| C13 | C12 | H14 | 109.3° | 109.5° |
| C29 | C13 | N14 | 100.8° | 109.5° |
| C29 | C13 | H2 | 111.5° | 109.5° |
| C13 | C29 | H19 | 108.7° | 109.5° |
| C13 | C29 | H20 | 108.7° | 109.5° |
| C13 | N14 | C15 | 127.8° | 120.0° |
| N14 | C13 | H2 | 113.0° | 109.5° |
| C13 | N14 | H15 | 116.1° | 120.0° |
| N14 | C15 | O16 | 124.9° | 120.0° |
| N14 | C15 | N17 | 109.1° | 120.0° |
| C15 | N14 | H15 | 116.1° | 120.0° |
| O16 | C15 | N17 | 126.0° | 120.0° |
| C15 | N17 | C18 | 129.1° | 120.0° |
| C15 | N17 | H16 | 115.5° | 120.0° |
| N17 | C18 | C28 | 118.8° | 120.0° |
| N17 | C18 | C19 | 119.9° | 120.0° |
| C18 | N17 | H16 | 115.5° | 120.0° |
| C18 | C28 | C27 | 119.3° | 119.9° |
| C28 | C18 | C19 | 121.2° | 120.0° |
| C18 | C28 | H4 | 120.3° | 120.1° |
| C28 | C27 | C21 | 119.4° | 120.1° |
| C27 | C28 | H4 | 120.3° | 120.0° |
| C28 | C27 | H18 | 120.3° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | H17 | 120.1° | 120.0° |
| C27 | C21 | C20 | 121.6° | 120.0° |
| C27 | C21 | O22 | 118.1° | 120.0° |
| C21 | C27 | H18 | 120.3° | 119.9° |
| F24 | C23 | F26 | 107.8° | 109.5° |
| F24 | C23 | O22 | 110.2° | 109.4° |
| F24 | C23 | F25 | 108.9° | 109.5° |
| F26 | C23 | O22 | 110.3° | 109.5° |
| F26 | C23 | F25 | 111.4° | 109.5° |
| C19 | C20 | C21 | 118.7° | 120.0° |
| C19 | C20 | H3 | 120.7° | 120.0° |
| C20 | C19 | H17 | 120.1° | 120.0° |
| O22 | C23 | F25 | 108.2° | 109.5° |
| C23 | O22 | C21 | 108.7° | 117.0° |
| C20 | C21 | O22 | 120.3° | 120.0° |
| C21 | C20 | H3 | 120.7° | 120.0° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.4° | 109.4° |
| H21 | C30 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H8 | 180.0° | 180.0° |
| C01 | N02 | C03 | O04 | 0.8° | 0.0° |
| C01 | N02 | C03 | C05 | 179.7° | 180.0° |
| N02 | C01 | H5 | H6 | 120.0° | 119.9° |
| N02 | C01 | H5 | H7 | 120.0° | 120.1° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C03 | O04 | C05 | 178.9° | 180.0° |
| N02 | C03 | C05 | C06 | 30.6° | 180.0° |
| N02 | C03 | C05 | C32 | 148.6° | 0.3° |
| C03 | N02 | C01 | H5 | 180.0° | 59.9° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| C03 | N02 | C01 | H7 | 60.0° | 180.0° |
| O04 | C03 | C05 | C06 | 150.5° | 0.0° |
| O04 | C03 | C05 | C32 | 30.3° | 179.7° |
| O04 | C03 | N02 | H8 | 179.2° | 180.0° |
| C03 | C05 | C06 | C32 | 179.2° | 179.7° |
| C03 | C05 | C06 | C07 | 179.6° | 180.0° |
| C03 | C05 | C32 | C31 | 179.7° | 179.7° |
| C05 | C03 | N02 | H8 | 0.3° | 0.0° |
| C03 | C05 | C06 | H9 | 0.4° | 0.0° |
| C03 | C05 | C32 | H24 | 0.3° | 0.0° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C06 | C05 | C32 | C31 | 0.5° | 0.5° |
| C05 | C06 | C07 | C08 | 0.4° | 0.0° |
| C05 | C06 | C07 | H10 | 179.6° | 180.0° |
| C06 | C05 | C32 | H24 | 179.5° | 179.7° |
| C32 | C05 | C06 | C07 | 0.4° | 0.3° |
| C05 | C32 | C31 | H24 | 180.0° | 179.8° |
| C05 | C32 | C31 | C08 | 0.6° | 0.5° |
| C32 | C05 | C06 | H9 | 179.6° | 179.8° |
| C05 | C32 | C31 | H23 | 179.4° | 179.7° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C06 | C07 | C08 | C31 | 0.5° | 0.0° |
| C06 | C07 | C08 | O09 | 179.7° | 180.0° |
| C32 | C31 | C08 | C07 | 0.6° | 0.3° |
| C32 | C31 | C08 | H23 | 180.0° | 179.8° |
| C32 | C31 | C08 | O09 | 179.8° | 179.8° |
| C07 | C08 | C31 | O09 | 179.2° | 180.0° |
| C07 | C08 | O09 | C10 | 54.2° | 5.5° |
| C08 | C07 | C06 | H9 | 179.6° | 180.0° |
| C07 | C08 | C31 | H23 | 179.4° | 180.0° |
| C31 | C08 | O09 | C10 | 125.1° | 174.5° |
| C31 | C08 | C07 | H10 | 179.5° | 180.0° |
| C08 | C31 | C32 | H24 | 179.4° | 179.7° |
| C08 | O09 | C10 | C11 | 98.8° | 155.4° |
| C08 | O09 | C10 | C30 | 137.8° | 84.6° |
| C08 | O09 | C10 | H1 | 19.4° | 35.5° |
| O09 | C08 | C07 | H10 | 0.3° | 0.0° |
| O09 | C08 | C31 | H23 | 0.2° | 0.0° |
| O09 | C10 | C11 | C30 | 120.5° | 120.1° |
| O09 | C10 | C11 | H1 | 119.3° | 120.0° |
| O09 | C10 | C30 | H1 | 119.6° | 120.0° |
| O09 | C10 | C11 | C12 | 174.5° | 180.0° |
| O09 | C10 | C30 | C29 | 170.6° | 180.0° |
| O09 | C10 | C11 | H11 | 54.4° | 60.0° |
| O09 | C10 | C11 | H12 | 65.3° | 60.0° |
| O09 | C10 | C30 | H21 | 69.1° | 60.0° |
| O09 | C10 | C30 | H22 | 50.3° | 59.9° |
| C11 | C10 | C30 | H1 | 120.2° | 120.0° |
| C10 | C11 | C12 | H11 | 120.2° | 120.0° |
| C10 | C11 | C12 | H12 | 120.2° | 120.0° |
| C11 | C10 | C30 | C29 | 50.3° | 59.9° |
| C10 | C11 | C12 | C13 | 57.4° | 60.0° |
| C10 | C11 | H11 | H12 | 119.5° | 120.0° |
| C10 | C11 | C12 | H13 | 177.4° | 60.0° |
| C10 | C11 | C12 | H14 | 62.7° | 180.0° |
| C11 | C10 | C30 | H21 | 170.6° | 180.0° |
| C11 | C10 | C30 | H22 | 70.0° | 60.1° |
| C30 | C10 | C11 | C12 | 54.0° | 60.0° |
| C10 | C30 | C29 | H21 | 120.3° | 120.0° |
| C10 | C30 | C29 | H22 | 120.3° | 120.0° |
| C10 | C30 | C29 | C13 | 50.8° | 60.0° |
| C30 | C10 | C11 | H11 | 66.2° | 60.0° |
| C30 | C10 | C11 | H12 | 174.2° | 180.0° |
| C10 | C30 | C29 | H19 | 69.7° | 180.0° |
| C10 | C30 | C29 | H20 | 171.3° | 60.1° |
| C10 | C30 | H21 | H22 | 119.1° | 119.9° |
| C11 | C12 | C13 | H13 | 120.1° | 120.0° |
| C11 | C12 | C13 | H14 | 120.1° | 120.0° |
| C11 | C12 | C13 | C29 | 58.6° | 60.0° |
| C11 | C12 | C13 | N14 | 168.5° | 180.0° |
| C12 | C11 | C10 | H1 | 66.2° | 60.0° |
| C11 | C12 | C13 | H2 | 66.5° | 60.0° |
| C12 | C11 | H11 | H12 | 119.5° | 120.0° |
| C11 | C12 | H13 | H14 | 119.8° | 120.0° |
| C30 | C29 | C13 | C12 | 55.7° | 60.0° |
| C30 | C29 | C13 | H19 | 120.5° | 120.0° |
| C30 | C29 | C13 | H20 | 120.5° | 120.0° |
| C30 | C29 | C13 | N14 | 170.4° | 180.0° |
| C29 | C30 | C10 | H1 | 69.8° | 60.0° |
| C30 | C29 | C13 | H2 | 69.4° | 60.0° |
| C30 | C29 | H19 | H20 | 118.6° | 119.9° |
| C29 | C30 | H21 | H22 | 119.1° | 120.0° |
| C12 | C13 | C29 | N14 | 114.8° | 120.0° |
| C12 | C13 | C29 | H2 | 125.1° | 120.0° |
| C12 | C13 | N14 | H2 | 124.1° | 120.0° |
| C12 | C13 | N14 | C15 | 50.8° | 155.0° |
| C13 | C12 | C11 | H11 | 62.8° | 60.0° |
| C13 | C12 | C11 | H12 | 177.5° | 180.0° |
| C13 | C12 | H13 | H14 | 119.7° | 120.0° |
| C12 | C13 | N14 | H15 | 129.2° | 25.0° |
| C12 | C13 | C29 | H19 | 64.8° | 180.0° |
| C12 | C13 | C29 | H20 | 176.1° | 60.0° |
| C29 | C13 | N14 | H2 | 119.1° | 120.1° |
| C29 | C13 | N14 | C15 | 167.6° | 85.0° |
| C29 | C13 | C12 | H13 | 178.7° | 60.0° |
| C29 | C13 | C12 | H14 | 61.5° | 180.0° |
| C29 | C13 | N14 | H15 | 12.5° | 95.0° |
| C13 | C29 | H19 | H20 | 118.6° | 120.0° |
| C13 | C29 | C30 | H21 | 171.1° | 180.0° |
| C13 | C29 | C30 | H22 | 69.5° | 60.0° |
| C13 | N14 | C15 | H15 | 180.0° | 179.9° |
| C13 | N14 | C15 | O16 | 2.0° | 0.1° |
| C13 | N14 | C15 | N17 | 179.2° | 180.0° |
| N14 | C13 | C12 | H13 | 71.5° | 60.0° |
| N14 | C13 | C12 | H14 | 48.4° | 60.0° |
| N14 | C13 | C29 | H19 | 50.0° | 60.0° |
| N14 | C13 | C29 | H20 | 69.1° | 60.0° |
| N14 | C15 | O16 | N17 | 178.6° | 180.0° |
| N14 | C15 | N17 | C18 | 178.8° | 174.7° |
| C15 | N14 | C13 | H2 | 73.3° | 35.1° |
| N14 | C15 | N17 | H16 | 1.2° | 5.3° |
| O16 | C15 | N17 | C18 | 2.4° | 5.3° |
| O16 | C15 | N14 | H15 | 178.0° | 180.0° |
| O16 | C15 | N17 | H16 | 177.6° | 174.8° |
| C15 | N17 | C18 | H16 | 180.0° | 180.0° |
| C15 | N17 | C18 | C28 | 46.8° | 33.2° |
| C15 | N17 | C18 | C19 | 136.9° | 147.0° |
| N17 | C15 | N14 | H15 | 0.8° | 0.0° |
| N17 | C18 | C28 | C19 | 176.3° | 179.8° |
| N17 | C18 | C28 | C27 | 178.3° | 180.0° |
| N17 | C18 | C19 | C20 | 178.7° | 179.8° |
| N17 | C18 | C28 | H4 | 1.7° | 0.2° |
| N17 | C18 | C19 | H17 | 1.3° | 0.3° |
| C18 | C28 | C27 | H4 | 180.0° | 179.7° |
| C18 | C28 | C27 | C21 | 0.4° | 0.3° |
| C28 | C18 | C19 | C20 | 2.5° | 0.0° |
| C28 | C18 | N17 | H16 | 133.2° | 146.8° |
| C28 | C18 | C19 | H17 | 177.5° | 179.9° |
| C18 | C28 | C27 | H18 | 179.6° | 180.0° |
| C27 | C28 | C18 | C19 | 2.0° | 0.3° |
| C28 | C27 | C21 | H18 | 180.0° | 179.7° |
| C28 | C27 | C21 | C20 | 0.8° | 0.1° |
| C28 | C27 | C21 | O22 | 179.2° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.3° | 0.2° |
| C18 | C19 | C20 | H3 | 178.8° | 179.9° |
| C19 | C18 | C28 | H4 | 178.0° | 180.0° |
| C19 | C18 | N17 | H16 | 43.1° | 33.0° |
| C27 | C21 | C20 | C19 | 0.4° | 0.2° |
| C27 | C21 | O22 | C23 | 85.7° | 0.1° |
| C27 | C21 | C20 | O22 | 178.3° | 179.9° |
| C27 | C21 | C20 | H3 | 179.6° | 180.0° |
| C21 | C27 | C28 | H4 | 179.6° | 180.0° |
| F24 | C23 | F26 | O22 | 120.4° | 120.0° |
| F24 | C23 | F26 | F25 | 119.4° | 120.0° |
| F24 | C23 | O22 | F25 | 118.9° | 120.0° |
| F24 | C23 | O22 | C21 | 11.1° | 60.0° |
| F26 | C23 | O22 | F25 | 122.2° | 120.0° |
| F26 | C23 | O22 | C21 | 107.8° | 179.9° |
| C19 | C20 | C21 | H3 | 180.0° | 179.8° |
| C19 | C20 | C21 | O22 | 178.7° | 179.7° |
| C23 | O22 | C21 | C20 | 92.7° | 180.0° |
| F25 | C23 | O22 | C21 | 130.0° | 59.9° |
| C21 | C20 | C19 | H17 | 178.7° | 179.7° |
| C20 | C21 | C27 | H18 | 179.2° | 179.8° |
| O22 | C21 | C20 | H3 | 1.3° | 0.1° |
| O22 | C21 | C27 | H18 | 0.8° | 0.3° |
| H1 | C10 | C11 | H11 | 173.7° | NaN° |
| H1 | C10 | C11 | H12 | 54.0° | 60.0° |
| H1 | C10 | C30 | H21 | 50.5° | 60.1° |
| H1 | C10 | C30 | H22 | 169.9° | 180.0° |
| H2 | C13 | C12 | H13 | 53.6° | 180.0° |
| H2 | C13 | C12 | H14 | 173.4° | 60.0° |
| H2 | C13 | N14 | H15 | 106.7° | 145.0° |
| H2 | C13 | C29 | H19 | 170.1° | 60.0° |
| H2 | C13 | C29 | H20 | 51.1° | 180.0° |
| H3 | C20 | C19 | H17 | 1.2° | 0.1° |
| H4 | C28 | C27 | H18 | 0.4° | 0.3° |
| H5 | C01 | H6 | H7 | 119.9° | 120.0° |
| H5 | C01 | N02 | H8 | 0.0° | 120.1° |
| H6 | C01 | N02 | H8 | 120.0° | 120.0° |
| H7 | C01 | N02 | H8 | 120.0° | 0.1° |
| H9 | C06 | C07 | H10 | 0.4° | 0.0° |
| H11 | C11 | C12 | H13 | 57.3° | 180.0° |
| H11 | C11 | C12 | H14 | 177.1° | 60.0° |
| H12 | C11 | C12 | H13 | 62.4° | 60.0° |
| H12 | C11 | C12 | H14 | 57.5° | 60.0° |
| H19 | C29 | C30 | H21 | 50.6° | 60.0° |
| H19 | C29 | C30 | H22 | 170.0° | 60.0° |
| H20 | C29 | C30 | H21 | 68.4° | 60.0° |
| H20 | C29 | C30 | H22 | 51.0° | 179.9° |
| H23 | C31 | C32 | H24 | 0.6° | 0.0° |
