K1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.48Å | 1.48Å | |
| C1 | N4 | doub | 1.32Å | 1.31Å | |
| C1 | C13 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | N12 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.40Å | 1.40Å | |
| C3 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| N4 | N6 | sing | 1.28Å | 1.28Å | |
| C5 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | O10 | sing | 1.37Å | 1.36Å | |
| C5 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C20 | sing | 1.40Å | 1.40Å | |
| N6 | C16 | sing | 1.35Å | 1.36Å | |
| C7 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O11 | sing | 1.44Å | 1.45Å | |
| C8 | O10 | sing | 1.44Å | 1.44Å | |
| C8 | F25 | sing | 1.40Å | 1.41Å | |
| C8 | F26 | sing | 1.40Å | 1.40Å | |
| S9 | C17 | sing | 1.76Å | 1.77Å | |
| S9 | O22 | doub | 1.42Å | 1.43Å | |
| S9 | O23 | doub | 1.42Å | 1.43Å | |
| S9 | C27 | sing | 1.81Å | 1.82Å | |
| O11 | C14 | sing | 1.37Å | 1.36Å | |
| N12 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
| C13 | O24 | doub | 1.22Å | 1.22Å | |
| C13 | C15 | sing | 1.42Å | 1.42Å | |
| C14 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.36Å | |
| C17 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C28 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| C32 | H13 | sing | 1.08Å | 1.08Å | |
| C33 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | N4 | 117.2° | 120.6° |
| C3 | C1 | C13 | 124.2° | 120.6° |
| C1 | C3 | N2 | 127.7° | 126.4° |
| C1 | C3 | C18 | 125.0° | 126.4° |
| N4 | C1 | C13 | 118.6° | 118.7° |
| C1 | N4 | N6 | 122.6° | 122.1° |
| C1 | C13 | O24 | 122.4° | 121.4° |
| C1 | C13 | C15 | 117.0° | 117.2° |
| C3 | N2 | N12 | 107.6° | 107.7° |
| C3 | N2 | C7 | 128.5° | 126.2° |
| N2 | C3 | C18 | 107.2° | 107.1° |
| N12 | N2 | C7 | 123.9° | 126.1° |
| N2 | N12 | C21 | 108.7° | 108.7° |
| N2 | C7 | C5 | 121.3° | 120.1° |
| N2 | C7 | C28 | 119.2° | 120.0° |
| C3 | C18 | C21 | 107.6° | 107.7° |
| C3 | C18 | H5 | 126.2° | 126.1° |
| N4 | N6 | C20 | 115.2° | 118.3° |
| N4 | N6 | C16 | 123.4° | 123.4° |
| C14 | C5 | O10 | 109.3° | 108.7° |
| C14 | C5 | C7 | 120.1° | 119.8° |
| C5 | C14 | O11 | 109.4° | 108.7° |
| C5 | C14 | C29 | 120.5° | 119.9° |
| O10 | C5 | C7 | 130.6° | 131.5° |
| C5 | O10 | C8 | 107.8° | 105.5° |
| C5 | C7 | C28 | 119.5° | 119.9° |
| C20 | N6 | C16 | 121.4° | 118.3° |
| N6 | C20 | C19 | 120.7° | 120.1° |
| N6 | C20 | C31 | 118.2° | 120.1° |
| N6 | C16 | C15 | 120.3° | 120.8° |
| N6 | C16 | H4 | 119.8° | 119.6° |
| C7 | C28 | C32 | 119.9° | 120.1° |
| C7 | C28 | H3 | 120.0° | 119.9° |
| O11 | C8 | O10 | 105.6° | 103.7° |
| O11 | C8 | F25 | 109.7° | 110.6° |
| O11 | C8 | F26 | 109.8° | 110.6° |
| C8 | O11 | C14 | 107.8° | 105.5° |
| O10 | C8 | F25 | 111.2° | 110.6° |
| O10 | C8 | F26 | 109.1° | 110.6° |
| F25 | C8 | F26 | 111.2° | 110.6° |
| C17 | S9 | O22 | 101.1° | 104.3° |
| C17 | S9 | O23 | 106.0° | 104.3° |
| C17 | S9 | C27 | 106.2° | 104.5° |
| S9 | C17 | C30 | 119.5° | 120.0° |
| S9 | C17 | C19 | 120.7° | 119.9° |
| O22 | S9 | O23 | 121.7° | 121.0° |
| O22 | S9 | C27 | 111.2° | 110.5° |
| O23 | S9 | C27 | 109.1° | 110.5° |
| S9 | C27 | H7 | 109.5° | 109.4° |
| S9 | C27 | H8 | 109.5° | 109.5° |
| S9 | C27 | H9 | 109.5° | 109.5° |
| O11 | C14 | C29 | 130.0° | 131.5° |
| N12 | C21 | C18 | 108.8° | 108.7° |
| N12 | C21 | H2 | 125.6° | 125.6° |
| O24 | C13 | C15 | 120.6° | 121.4° |
| C13 | C15 | C16 | 118.1° | 117.8° |
| C13 | C15 | H1 | 120.9° | 121.1° |
| C14 | C29 | C32 | 118.8° | 120.2° |
| C14 | C29 | H10 | 120.6° | 119.9° |
| C16 | C15 | H1 | 121.0° | 121.1° |
| C15 | C16 | H4 | 119.8° | 119.6° |
| C30 | C17 | C19 | 119.8° | 120.1° |
| C17 | C30 | C33 | 120.9° | 120.2° |
| C17 | C30 | H11 | 119.6° | 119.9° |
| C17 | C19 | C20 | 119.1° | 119.9° |
| C17 | C19 | H6 | 120.4° | 120.1° |
| C18 | C21 | H2 | 125.6° | 125.7° |
| C21 | C18 | H5 | 126.2° | 126.1° |
| C19 | C20 | C31 | 121.0° | 119.8° |
| C20 | C19 | H6 | 120.5° | 120.0° |
| C20 | C31 | C33 | 119.6° | 119.9° |
| C20 | C31 | H12 | 120.2° | 120.0° |
| C28 | C32 | C29 | 121.2° | 120.2° |
| C32 | C28 | H3 | 120.0° | 120.0° |
| C28 | C32 | H13 | 119.4° | 119.9° |
| C32 | C29 | H10 | 120.6° | 119.9° |
| C29 | C32 | H13 | 119.4° | 119.9° |
| C30 | C33 | C31 | 119.5° | 120.1° |
| C33 | C30 | H11 | 119.5° | 120.0° |
| C30 | C33 | H14 | 120.2° | 119.9° |
| C33 | C31 | H12 | 120.2° | 120.0° |
| C31 | C33 | H14 | 120.2° | 120.0° |
| H7 | C27 | H8 | 109.5° | 109.5° |
| H7 | C27 | H9 | 109.4° | 109.5° |
| H8 | C27 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | N4 | C13 | 177.2° | 180.0° |
| C1 | C3 | N2 | C18 | 176.9° | 180.0° |
| C1 | C3 | N2 | N12 | 178.3° | 180.0° |
| C1 | C3 | N2 | C7 | 4.2° | 0.0° |
| C3 | C1 | N4 | N6 | 178.7° | 180.0° |
| C3 | C1 | C13 | O24 | 2.1° | 0.0° |
| C3 | C1 | C13 | C15 | 178.6° | 179.8° |
| C1 | C3 | C18 | C21 | 178.3° | 180.0° |
| C1 | C3 | C18 | H5 | 1.7° | 0.0° |
| N4 | C1 | C3 | N2 | 37.4° | 39.4° |
| N4 | C1 | C3 | C18 | 138.9° | 140.6° |
| C1 | N4 | N6 | C20 | 179.5° | 180.0° |
| C1 | N4 | N6 | C16 | 1.1° | 0.3° |
| N4 | C1 | C13 | O24 | 179.1° | 180.0° |
| N4 | C1 | C13 | C15 | 1.6° | 0.2° |
| C13 | C1 | C3 | N2 | 145.5° | 140.6° |
| C13 | C1 | C3 | C18 | 38.1° | 39.4° |
| C13 | C1 | N4 | N6 | 1.5° | 0.1° |
| C1 | C13 | O24 | C15 | 179.2° | 179.8° |
| C1 | C13 | C15 | C16 | 1.3° | 0.2° |
| C1 | C13 | C15 | H1 | 178.7° | 179.8° |
| C3 | N2 | N12 | C7 | 177.7° | 179.9° |
| C3 | N2 | C7 | C5 | 116.1° | 131.9° |
| C3 | N2 | C7 | C28 | 64.8° | 48.1° |
| C3 | N2 | N12 | C21 | 0.9° | 0.0° |
| N2 | C3 | C18 | C21 | 1.3° | 0.0° |
| N2 | C3 | C18 | H5 | 178.7° | 180.0° |
| N12 | N2 | C3 | C18 | 1.4° | 0.0° |
| N12 | N2 | C7 | C5 | 66.7° | 48.0° |
| N12 | N2 | C7 | C28 | 112.4° | 132.0° |
| N2 | N12 | C21 | C18 | 0.1° | 0.0° |
| N2 | N12 | C21 | H2 | 179.9° | 180.0° |
| C7 | N2 | C3 | C18 | 178.9° | 180.0° |
| N2 | C7 | C5 | C14 | 179.0° | 180.0° |
| N2 | C7 | C5 | O10 | 0.1° | 0.3° |
| N2 | C7 | C5 | C28 | 179.1° | 180.0° |
| C7 | N2 | N12 | C21 | 178.6° | 180.0° |
| N2 | C7 | C28 | C32 | 179.3° | 180.0° |
| N2 | C7 | C28 | H3 | 0.7° | 0.0° |
| C3 | C18 | C21 | N12 | 0.8° | 0.0° |
| C3 | C18 | C21 | H5 | 180.0° | 180.0° |
| C3 | C18 | C21 | H2 | 179.3° | 180.0° |
| N4 | N6 | C20 | C16 | 179.4° | 179.7° |
| N4 | N6 | C16 | C15 | 0.8° | 0.3° |
| N4 | N6 | C20 | C19 | 142.4° | 172.7° |
| N4 | N6 | C20 | C31 | 35.9° | 7.3° |
| N4 | N6 | C16 | H4 | 179.2° | 179.7° |
| C14 | C5 | O10 | C7 | 179.2° | 179.8° |
| C14 | C5 | C7 | C28 | 0.1° | 0.0° |
| C5 | C14 | O11 | C8 | 0.7° | 17.3° |
| C14 | C5 | O10 | C8 | 0.1° | 17.3° |
| C5 | C14 | O11 | C29 | 179.4° | 180.0° |
| C5 | C14 | C29 | C32 | 0.7° | 0.5° |
| C5 | C14 | C29 | H10 | 179.3° | 180.0° |
| O10 | C5 | C7 | C28 | 179.2° | 179.7° |
| C5 | O10 | C8 | O11 | 0.5° | 27.1° |
| C5 | O10 | C8 | F25 | 119.5° | 145.6° |
| C5 | O10 | C8 | F26 | 117.5° | 91.5° |
| O10 | C5 | C14 | O11 | 0.4° | 0.0° |
| O10 | C5 | C14 | C29 | 179.8° | 180.0° |
| C7 | C5 | O10 | C8 | 179.3° | 163.0° |
| C7 | C5 | C14 | O11 | 178.9° | 179.8° |
| C7 | C5 | C14 | C29 | 0.5° | 0.2° |
| C5 | C7 | C28 | C32 | 0.1° | 0.0° |
| C5 | C7 | C28 | H3 | 179.8° | 180.0° |
| C20 | N6 | C16 | C15 | 179.9° | 180.0° |
| N6 | C20 | C19 | C17 | 179.0° | 180.0° |
| N6 | C20 | C19 | C31 | 178.2° | 180.0° |
| N6 | C20 | C31 | C33 | 179.2° | 180.0° |
| C20 | N6 | C16 | H4 | 0.1° | 0.0° |
| N6 | C20 | C19 | H6 | 1.0° | 0.0° |
| N6 | C20 | C31 | H12 | 0.9° | 0.0° |
| N6 | C16 | C15 | C13 | 0.9° | 0.0° |
| N6 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | N6 | C20 | C19 | 37.0° | 7.0° |
| C16 | N6 | C20 | C31 | 144.7° | 173.0° |
| N6 | C16 | C15 | H1 | 179.1° | 180.0° |
| C7 | C28 | C32 | H3 | 180.0° | 180.0° |
| C7 | C28 | C32 | C29 | 0.0° | 0.2° |
| C7 | C28 | C32 | H13 | 180.0° | 180.0° |
| O11 | C8 | O10 | F25 | 119.0° | 118.5° |
| O11 | C8 | O10 | F26 | 118.0° | 118.6° |
| O11 | C8 | F25 | F26 | 121.7° | 122.8° |
| C8 | O11 | C14 | C29 | 179.9° | 162.7° |
| O10 | C8 | F25 | F26 | 121.8° | 122.9° |
| O10 | C8 | O11 | C14 | 0.7° | 27.1° |
| F25 | C8 | O11 | C14 | 120.7° | 145.7° |
| F26 | C8 | O11 | C14 | 116.8° | 91.5° |
| C17 | S9 | O22 | O23 | 116.8° | 116.8° |
| C17 | S9 | O22 | C27 | 112.4° | 111.8° |
| C17 | S9 | O23 | C27 | 114.0° | 111.7° |
| S9 | C17 | C30 | C19 | 179.9° | 179.6° |
| S9 | C17 | C19 | C20 | 179.8° | 179.7° |
| S9 | C17 | C30 | C33 | 179.8° | 179.7° |
| S9 | C17 | C19 | H6 | 0.2° | 0.3° |
| C17 | S9 | C27 | H7 | 180.0° | 60.0° |
| C17 | S9 | C27 | H8 | 60.0° | 180.0° |
| C17 | S9 | C27 | H9 | 60.0° | 60.0° |
| S9 | C17 | C30 | H11 | 0.2° | 0.3° |
| O22 | S9 | O23 | C27 | 131.7° | 131.5° |
| O22 | S9 | C17 | C30 | 28.0° | 154.0° |
| O22 | S9 | C17 | C19 | 151.9° | 26.4° |
| O22 | S9 | C27 | H7 | 70.8° | 51.7° |
| O22 | S9 | C27 | H8 | 169.1° | 68.4° |
| O22 | S9 | C27 | H9 | 49.2° | 171.6° |
| O23 | S9 | C17 | C30 | 155.8° | 26.1° |
| O23 | S9 | C17 | C19 | 24.1° | 154.3° |
| O23 | S9 | C27 | H7 | 66.2° | 171.6° |
| O23 | S9 | C27 | H8 | 53.8° | 68.4° |
| O23 | S9 | C27 | H9 | 173.8° | 51.6° |
| C27 | S9 | C17 | C30 | 88.2° | 90.0° |
| C27 | S9 | C17 | C19 | 91.9° | 89.7° |
| S9 | C27 | H7 | H8 | 120.0° | 120.0° |
| S9 | C27 | H7 | H9 | 120.0° | 120.0° |
| S9 | C27 | H8 | H9 | 120.0° | 120.0° |
| O11 | C14 | C29 | C32 | 178.6° | 179.5° |
| O11 | C14 | C29 | H10 | 1.4° | 0.0° |
| N12 | C21 | C18 | H2 | 180.0° | 180.0° |
| N12 | C21 | C18 | H5 | 179.2° | 180.0° |
| O24 | C13 | C15 | C16 | 179.4° | 180.0° |
| O24 | C13 | C15 | H1 | 0.6° | 0.0° |
| C13 | C15 | C16 | H1 | 180.0° | 180.0° |
| C13 | C15 | C16 | H4 | 179.1° | 180.0° |
| C14 | C29 | C32 | C28 | 0.5° | 0.5° |
| C14 | C29 | C32 | H10 | 180.0° | 179.5° |
| C14 | C29 | C32 | H13 | 179.6° | 179.8° |
| C30 | C17 | C19 | C20 | 0.3° | 0.1° |
| C17 | C30 | C33 | H11 | 180.0° | 179.9° |
| C17 | C30 | C33 | C31 | 0.0° | 0.1° |
| C30 | C17 | C19 | H6 | 179.7° | 180.0° |
| C17 | C30 | C33 | H14 | 180.0° | 180.0° |
| C17 | C19 | C20 | H6 | 180.0° | 180.0° |
| C17 | C19 | C20 | C31 | 0.8° | 0.0° |
| C19 | C17 | C30 | C33 | 0.1° | 0.1° |
| C19 | C17 | C30 | H11 | 179.9° | 180.0° |
| C19 | C20 | C31 | C33 | 0.9° | 0.0° |
| C19 | C20 | C31 | H12 | 179.1° | 180.0° |
| C20 | C31 | C33 | C30 | 0.5° | 0.1° |
| C20 | C31 | C33 | H12 | 180.0° | 180.0° |
| C31 | C20 | C19 | H6 | 179.2° | 180.0° |
| C20 | C31 | C33 | H14 | 179.5° | 180.0° |
| C28 | C32 | C29 | H13 | 180.0° | 179.7° |
| C28 | C32 | C29 | H10 | 179.5° | 180.0° |
| C29 | C32 | C28 | H3 | 180.0° | 179.8° |
| C30 | C33 | C31 | H14 | 180.0° | 179.9° |
| C30 | C33 | C31 | H12 | 179.5° | 180.0° |
| C31 | C33 | C30 | H11 | 180.0° | 180.0° |
| H1 | C15 | C16 | H4 | 0.9° | 0.1° |
| H2 | C21 | C18 | H5 | 0.7° | 0.0° |
| H3 | C28 | C32 | H13 | 0.0° | 0.0° |
| H7 | C27 | H8 | H9 | 120.0° | 120.0° |
| H10 | C29 | C32 | H13 | 0.5° | 0.2° |
| H11 | C30 | C33 | H14 | 0.0° | 0.1° |
| H12 | C31 | C33 | H14 | 0.5° | 0.1° |
