K6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | F | sing | 1.35Å | 1.34Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C7 | sing | 1.35Å | 1.35Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C6 | S | sing | 1.81Å | 1.80Å | |
| S | C | sing | 1.76Å | 1.74Å | |
| N1 | C | doub | 1.31Å | 1.28Å | |
| N1 | C1 | sing | 1.35Å | 1.39Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.36Å | 1.37Å | |
| N3 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.35Å | 1.40Å | |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | O | doub | 1.22Å | 1.21Å | |
| C4 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | C9 | 118.2° | 120.0° |
| C10 | C11 | H17 | 119.8° | 119.9° |
| C11 | C10 | H19 | 120.9° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | H15 | 119.7° | 119.9° |
| C12 | C11 | H17 | 119.8° | 120.0° |
| C10 | C9 | F | 119.1° | 120.1° |
| C10 | C9 | C8 | 123.4° | 119.9° |
| C9 | C10 | H19 | 120.9° | 119.9° |
| C12 | C13 | C8 | 120.1° | 120.0° |
| C13 | C12 | H15 | 119.7° | 120.0° |
| C12 | C13 | H18 | 120.0° | 120.0° |
| F | C9 | C8 | 117.6° | 120.0° |
| C9 | C8 | C13 | 117.5° | 119.8° |
| C9 | C8 | N4 | 118.6° | 120.1° |
| C13 | C8 | N4 | 123.6° | 120.1° |
| C8 | C13 | H18 | 119.9° | 120.0° |
| C8 | N4 | C7 | 125.8° | 120.0° |
| C8 | N4 | H16 | 117.1° | 120.0° |
| N4 | C7 | O1 | 123.5° | 120.0° |
| N4 | C7 | C6 | 115.3° | 120.0° |
| C7 | N4 | H16 | 117.1° | 120.0° |
| O1 | C7 | C6 | 121.1° | 120.0° |
| C7 | C6 | S | 109.4° | 109.5° |
| C7 | C6 | H12 | 109.5° | 109.5° |
| C7 | C6 | H13 | 109.5° | 109.4° |
| C17 | C16 | C15 | 111.6° | 109.5° |
| C17 | C16 | C18 | 110.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C17 | C16 | H7 | 107.3° | 109.5° |
| C6 | S | C | 100.9° | 100.0° |
| S | C6 | H12 | 109.5° | 109.5° |
| S | C6 | H13 | 109.5° | 109.5° |
| S | C | N1 | 119.5° | 118.5° |
| S | C | N | 115.6° | 118.5° |
| C | N1 | C1 | 119.2° | 121.7° |
| N1 | C | N | 124.9° | 123.1° |
| N1 | C1 | N3 | 117.6° | 121.4° |
| N1 | C1 | C2 | 120.6° | 119.2° |
| C15 | C16 | C18 | 112.7° | 109.5° |
| C16 | C15 | C14 | 111.0° | 109.5° |
| C15 | C16 | H7 | 107.2° | 109.5° |
| C16 | C15 | H8 | 109.1° | 109.5° |
| C16 | C15 | H9 | 109.1° | 109.5° |
| C16 | C18 | H1 | 109.5° | 109.5° |
| C16 | C18 | H2 | 109.5° | 109.4° |
| C16 | C18 | H3 | 109.5° | 109.4° |
| C18 | C16 | H7 | 107.3° | 109.4° |
| C15 | C14 | N | 112.0° | 109.5° |
| C14 | C15 | H8 | 109.1° | 109.5° |
| C14 | C15 | H9 | 109.1° | 109.5° |
| C15 | C14 | H10 | 108.9° | 109.5° |
| C15 | C14 | H11 | 108.9° | 109.5° |
| C | N | C14 | 121.6° | 119.8° |
| C | N | C3 | 121.0° | 120.4° |
| C1 | N3 | C5 | 116.3° | 119.6° |
| N3 | C1 | C2 | 121.7° | 119.4° |
| N3 | C5 | C4 | 122.2° | 120.7° |
| N3 | C5 | H14 | 118.9° | 119.7° |
| C1 | C2 | C3 | 118.8° | 118.1° |
| C1 | C2 | N2 | 120.7° | 120.1° |
| C5 | C4 | N2 | 122.2° | 120.5° |
| C4 | C5 | H14 | 118.9° | 119.6° |
| C5 | C4 | H20 | 118.9° | 119.7° |
| C14 | N | C3 | 117.4° | 119.8° |
| N | C14 | H10 | 108.8° | 109.4° |
| N | C14 | H11 | 108.8° | 109.5° |
| N | C3 | C2 | 115.4° | 117.5° |
| N | C3 | O | 120.2° | 121.2° |
| C3 | C2 | N2 | 120.4° | 121.8° |
| C2 | C3 | O | 124.4° | 121.2° |
| C2 | N2 | C4 | 116.9° | 119.6° |
| N2 | C4 | H20 | 118.9° | 119.7° |
| H1 | C18 | H2 | 109.5° | 109.5° |
| H1 | C18 | H3 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.4° | 109.4° |
| H4 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| C11 | C10 | C9 | H19 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | F | 179.9° | 179.7° |
| C11 | C10 | C9 | C8 | 0.6° | 0.2° |
| C10 | C11 | C12 | H15 | 179.9° | 179.7° |
| C12 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 179.7° |
| C11 | C12 | C13 | C8 | 0.5° | 0.3° |
| C11 | C12 | C13 | H18 | 179.5° | 179.7° |
| C12 | C11 | C10 | H19 | 179.4° | 180.0° |
| C10 | C9 | F | C8 | 179.3° | 180.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.5° |
| C10 | C9 | C8 | N4 | 174.4° | 180.0° |
| C9 | C10 | C11 | H17 | 179.3° | 179.9° |
| C12 | C13 | C8 | C9 | 0.5° | 0.5° |
| C12 | C13 | C8 | H18 | 180.0° | 179.9° |
| C12 | C13 | C8 | N4 | 174.6° | 180.0° |
| C13 | C12 | C11 | H17 | 179.9° | 179.9° |
| F | C9 | C8 | C13 | 179.3° | 179.5° |
| F | C9 | C8 | N4 | 4.9° | 0.0° |
| F | C9 | C10 | H19 | 0.2° | 0.3° |
| C9 | C8 | C13 | N4 | 174.1° | 179.5° |
| C9 | C8 | N4 | C7 | 165.0° | 145.9° |
| C9 | C8 | N4 | H16 | 15.0° | 34.1° |
| C9 | C8 | C13 | H18 | 179.5° | 179.5° |
| C8 | C9 | C10 | H19 | 179.4° | 179.8° |
| C13 | C8 | N4 | C7 | 9.0° | 34.6° |
| C8 | C13 | C12 | H15 | 179.5° | 180.0° |
| C13 | C8 | N4 | H16 | 171.0° | 145.4° |
| C8 | N4 | C7 | H16 | 180.0° | 180.0° |
| C8 | N4 | C7 | O1 | 13.0° | 4.5° |
| C8 | N4 | C7 | C6 | 169.0° | 175.5° |
| N4 | C8 | C13 | H18 | 5.4° | 0.0° |
| N4 | C7 | O1 | C6 | 177.9° | 180.0° |
| N4 | C7 | C6 | S | 124.3° | 180.0° |
| N4 | C7 | C6 | H12 | 4.3° | 60.0° |
| N4 | C7 | C6 | H13 | 115.7° | 60.0° |
| O1 | C7 | C6 | S | 53.7° | 0.0° |
| O1 | C7 | C6 | H12 | 173.8° | 120.0° |
| O1 | C7 | C6 | H13 | 66.3° | 120.0° |
| O1 | C7 | N4 | H16 | 167.0° | 175.6° |
| C7 | C6 | S | H12 | 120.0° | 120.0° |
| C7 | C6 | S | H13 | 120.0° | 120.0° |
| C7 | C6 | S | C | 95.7° | 180.0° |
| C7 | C6 | H12 | H13 | 120.0° | 120.0° |
| C6 | C7 | N4 | H16 | 11.0° | 4.5° |
| C17 | C16 | C15 | C18 | 125.0° | 120.0° |
| C17 | C16 | C15 | H7 | 117.2° | 120.0° |
| C17 | C16 | C18 | H7 | 116.7° | 119.9° |
| C17 | C16 | C15 | C14 | 174.1° | 65.0° |
| C17 | C16 | C18 | H1 | 180.0° | 60.0° |
| C17 | C16 | C18 | H2 | 60.0° | 180.0° |
| C17 | C16 | C18 | H3 | 60.0° | 60.1° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H6 | 120.0° | 120.0° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C16 | C15 | H8 | 65.7° | 55.0° |
| C17 | C16 | C15 | H9 | 53.8° | 175.0° |
| C6 | S | C | N1 | 10.9° | 0.0° |
| C6 | S | C | N | 166.9° | 180.0° |
| S | C6 | H12 | H13 | 120.0° | 120.0° |
| S | C | N1 | N | 177.6° | 179.9° |
| S | C | N1 | C1 | 175.7° | 180.0° |
| S | C | N | C14 | 5.1° | 0.0° |
| S | C | N | C3 | 176.1° | 179.9° |
| C | S | C6 | H12 | 144.3° | 60.0° |
| C | S | C6 | H13 | 24.3° | 60.0° |
| C | N1 | C1 | N3 | 177.7° | 179.8° |
| C | N1 | C1 | C2 | 0.7° | 0.0° |
| N1 | C | N | C14 | 177.2° | 180.0° |
| N1 | C | N | C3 | 1.6° | 0.0° |
| C1 | N1 | C | N | 1.9° | 0.0° |
| N1 | C1 | N3 | C2 | 178.4° | 179.7° |
| N1 | C1 | N3 | C5 | 177.6° | 179.7° |
| N1 | C1 | C2 | C3 | 0.8° | 0.0° |
| N1 | C1 | C2 | N2 | 178.0° | 179.9° |
| C15 | C16 | C18 | H7 | 117.8° | 120.0° |
| C16 | C15 | C14 | H8 | 120.2° | 120.0° |
| C16 | C15 | C14 | H9 | 120.2° | 120.0° |
| C16 | C15 | C14 | N | 66.9° | 180.0° |
| C15 | C16 | C18 | H1 | 54.4° | 180.0° |
| C15 | C16 | C18 | H2 | 174.5° | 60.0° |
| C15 | C16 | C18 | H3 | 65.6° | 60.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 60.0° | 60.0° |
| C15 | C16 | C17 | H6 | 60.0° | 60.0° |
| C16 | C15 | H8 | H9 | 119.3° | 120.0° |
| C16 | C15 | C14 | H10 | 53.4° | 60.0° |
| C16 | C15 | C14 | H11 | 172.7° | 60.0° |
| C18 | C16 | C15 | C14 | 61.0° | 175.0° |
| C16 | C18 | H1 | H2 | 120.1° | 120.0° |
| C16 | C18 | H1 | H3 | 120.0° | 120.0° |
| C16 | C18 | H2 | H3 | 120.0° | 119.9° |
| C18 | C16 | C17 | H4 | 53.8° | 60.0° |
| C18 | C16 | C17 | H5 | 173.8° | 60.0° |
| C18 | C16 | C17 | H6 | 66.2° | 180.0° |
| C18 | C16 | C15 | H8 | 59.2° | 65.0° |
| C18 | C16 | C15 | H9 | 178.8° | 55.0° |
| C15 | C14 | N | C | 81.8° | 90.0° |
| C15 | C14 | N | H10 | 120.4° | 120.0° |
| C15 | C14 | N | H11 | 120.4° | 120.1° |
| C15 | C14 | N | C3 | 97.0° | 90.0° |
| C14 | C15 | C16 | H7 | 56.8° | 55.0° |
| C14 | C15 | H8 | H9 | 119.3° | 120.0° |
| C15 | C14 | H10 | H11 | 118.9° | 120.1° |
| C | N | C14 | C3 | 178.8° | 180.0° |
| C | N | C3 | C2 | 0.0° | 0.0° |
| C | N | C3 | O | 179.8° | 179.9° |
| C | N | C14 | H10 | 157.8° | 30.0° |
| C | N | C14 | H11 | 38.6° | 150.0° |
| C1 | N3 | C5 | C4 | 0.7° | 0.0° |
| N3 | C1 | C2 | C3 | 179.1° | 179.7° |
| N3 | C1 | C2 | N2 | 0.3° | 0.2° |
| C1 | N3 | C5 | H14 | 179.3° | 179.7° |
| C5 | N3 | C1 | C2 | 0.8° | 0.0° |
| N3 | C5 | C4 | H14 | 180.0° | 179.7° |
| N3 | C5 | C4 | N2 | 0.1° | 0.2° |
| N3 | C5 | C4 | H20 | 179.9° | 179.7° |
| C1 | C2 | C3 | N | 1.0° | 0.1° |
| C1 | C2 | C3 | N2 | 178.8° | 179.9° |
| C1 | C2 | C3 | O | 178.8° | 179.9° |
| C1 | C2 | N2 | C4 | 0.3° | 0.4° |
| C5 | C4 | N2 | C2 | 0.4° | 0.4° |
| C5 | C4 | N2 | H20 | 180.0° | 179.9° |
| C14 | N | C3 | C2 | 178.8° | 180.0° |
| C14 | N | C3 | O | 1.0° | 0.1° |
| N | C14 | C15 | H8 | 172.9° | 60.1° |
| N | C14 | C15 | H9 | 53.3° | 59.9° |
| N | C14 | H10 | H11 | 118.8° | 120.0° |
| N | C3 | C2 | O | 179.8° | 179.9° |
| N | C3 | C2 | N2 | 177.7° | 180.0° |
| C3 | N | C14 | H10 | 23.3° | 150.1° |
| C3 | N | C14 | H11 | 142.6° | 30.1° |
| C3 | C2 | N2 | C4 | 178.5° | 179.5° |
| N2 | C2 | C3 | O | 2.5° | 0.2° |
| C2 | N2 | C4 | H20 | 179.6° | 179.5° |
| N2 | C4 | C5 | H14 | 179.9° | 179.9° |
| H1 | C18 | H2 | H3 | 120.0° | 120.1° |
| H1 | C18 | C16 | H7 | 63.3° | 59.9° |
| H2 | C18 | C16 | H7 | 56.7° | 60.1° |
| H3 | C18 | C16 | H7 | 176.7° | 180.0° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H4 | C17 | C16 | H7 | 62.8° | 60.0° |
| H5 | C17 | C16 | H7 | 57.2° | 180.0° |
| H6 | C17 | C16 | H7 | 177.2° | 60.1° |
| H7 | C16 | C15 | H8 | 177.0° | 175.0° |
| H7 | C16 | C15 | H9 | 63.4° | 65.0° |
| H8 | C15 | C14 | H10 | 66.8° | 180.0° |
| H8 | C15 | C14 | H11 | 52.5° | 60.0° |
| H9 | C15 | C14 | H10 | 173.7° | 60.0° |
| H9 | C15 | C14 | H11 | 67.1° | 180.0° |
| H14 | C5 | C4 | H20 | 0.1° | 0.0° |
| H15 | C12 | C11 | H17 | 0.1° | 0.4° |
| H15 | C12 | C13 | H18 | 0.5° | 0.0° |
| H17 | C11 | C10 | H19 | 0.6° | 0.1° |
