K63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.43Å | 1.41Å | |
| C1 | C4 | sing | 1.42Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.42Å | 1.38Å | Aromatic |
| C2 | N6 | sing | 1.38Å | 1.34Å | |
| N3 | C7 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C12 | sing | 1.48Å | 1.46Å | |
| C5 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| N6 | C11 | sing | 1.47Å | 1.42Å | |
| C7 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | N9 | trip | 1.14Å | 1.12Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | O24 | doub | 1.21Å | 1.34Å | |
| C10 | O16 | sing | 1.34Å | 1.25Å | |
| C11 | C29 | sing | 1.53Å | 1.52Å | |
| C12 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.48Å | |
| C14 | C23 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O27 | sing | 1.36Å | 1.39Å | |
| C18 | C25 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | F26 | sing | 1.35Å | 1.35Å | |
| O27 | C31 | sing | 1.43Å | 1.45Å | |
| C28 | C33 | sing | 1.38Å | 1.37Å | Aromatic |
| C30 | C34 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H5 | sing | 1.01Å | 1.00Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| O16 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.08Å | 1.08Å | |
| C34 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 120.4° | 120.4° |
| C2 | C1 | C4 | 118.2° | 119.2° |
| C1 | C2 | C5 | 119.5° | 117.9° |
| C1 | C2 | N6 | 123.9° | 121.0° |
| C8 | C1 | C4 | 121.4° | 120.4° |
| C1 | C8 | N9 | 176.6° | 180.0° |
| C1 | C4 | N3 | 122.7° | 121.4° |
| C1 | C4 | C12 | 118.6° | 119.3° |
| C5 | C2 | N6 | 116.3° | 121.0° |
| C2 | C5 | C14 | 118.8° | 121.0° |
| C2 | C5 | C7 | 119.2° | 119.2° |
| C2 | N6 | C11 | 117.7° | 111.0° |
| C2 | N6 | H5 | 107.4° | 111.0° |
| C7 | N3 | C4 | 119.9° | 122.0° |
| N3 | C7 | C5 | 120.4° | 120.3° |
| N3 | C7 | C18 | 121.4° | 120.6° |
| N3 | C4 | C12 | 118.6° | 119.3° |
| C4 | C12 | C19 | 115.5° | 120.0° |
| C4 | C12 | C20 | 124.4° | 120.0° |
| C14 | C5 | C7 | 122.1° | 119.7° |
| C5 | C14 | C23 | 117.1° | 119.7° |
| C5 | C14 | H7 | 121.5° | 120.2° |
| C5 | C7 | C18 | 118.2° | 119.0° |
| N6 | C11 | C10 | 96.8° | 109.5° |
| N6 | C11 | C29 | 102.3° | 109.5° |
| C11 | N6 | H5 | 107.4° | 111.0° |
| N6 | C11 | H6 | 117.0° | 109.5° |
| C7 | C18 | C25 | 119.4° | 119.8° |
| C7 | C18 | H9 | 120.3° | 120.1° |
| C11 | C10 | O24 | 112.9° | 120.0° |
| C11 | C10 | O16 | 123.7° | 120.0° |
| C10 | C11 | C29 | 108.0° | 109.5° |
| C10 | C11 | H6 | 115.5° | 109.4° |
| O24 | C10 | O16 | 123.2° | 120.0° |
| C10 | O16 | H8 | 109.5° | 117.0° |
| C29 | C11 | H6 | 115.1° | 109.5° |
| C11 | C29 | H12 | 109.5° | 109.5° |
| C11 | C29 | H13 | 109.5° | 109.5° |
| C11 | C29 | H14 | 109.4° | 109.5° |
| C19 | C12 | C20 | 120.1° | 119.9° |
| C12 | C19 | C21 | 121.9° | 120.0° |
| C12 | C19 | H10 | 119.1° | 120.0° |
| C12 | C20 | C22 | 118.4° | 120.0° |
| C12 | C20 | H1 | 120.8° | 120.0° |
| C28 | C13 | C17 | 121.2° | 119.7° |
| C28 | C13 | C15 | 118.3° | 120.2° |
| C13 | C28 | C33 | 120.5° | 119.9° |
| C13 | C28 | H4 | 119.8° | 120.0° |
| C17 | C13 | C15 | 120.5° | 120.2° |
| C13 | C17 | C30 | 118.0° | 119.8° |
| C13 | C17 | O27 | 118.9° | 120.1° |
| C13 | C15 | C21 | 122.1° | 120.0° |
| C13 | C15 | C22 | 117.9° | 119.9° |
| C14 | C23 | C25 | 122.7° | 120.7° |
| C14 | C23 | F26 | 118.8° | 119.6° |
| C23 | C14 | H7 | 121.4° | 120.2° |
| C21 | C15 | C22 | 119.9° | 120.1° |
| C15 | C21 | C19 | 117.7° | 120.0° |
| C15 | C21 | H2 | 121.2° | 120.0° |
| C15 | C22 | C20 | 122.0° | 120.0° |
| C15 | C22 | H3 | 119.0° | 120.0° |
| C30 | C17 | O27 | 123.1° | 120.2° |
| C17 | C30 | C34 | 119.1° | 120.1° |
| C17 | C30 | H15 | 120.5° | 120.0° |
| C17 | O27 | C31 | 120.5° | 117.0° |
| C18 | C25 | C23 | 120.6° | 121.0° |
| C25 | C18 | H9 | 120.3° | 120.1° |
| C18 | C25 | H11 | 119.7° | 119.5° |
| C19 | C21 | H2 | 121.2° | 120.0° |
| C21 | C19 | H10 | 119.1° | 120.0° |
| C22 | C20 | H1 | 120.8° | 120.0° |
| C20 | C22 | H3 | 119.0° | 120.0° |
| C25 | C23 | F26 | 118.5° | 119.6° |
| C23 | C25 | H11 | 119.7° | 119.5° |
| O27 | C31 | C32 | 107.1° | 109.5° |
| O27 | C31 | H16 | 110.1° | 109.5° |
| O27 | C31 | H17 | 110.1° | 109.5° |
| C28 | C33 | C34 | 118.2° | 120.3° |
| C33 | C28 | H4 | 119.8° | 120.0° |
| C28 | C33 | H21 | 120.9° | 119.9° |
| C30 | C34 | C33 | 122.9° | 120.3° |
| C34 | C30 | H15 | 120.4° | 119.9° |
| C30 | C34 | H22 | 118.5° | 119.9° |
| C32 | C31 | H16 | 110.1° | 109.4° |
| C32 | C31 | H17 | 110.1° | 109.4° |
| C31 | C32 | H18 | 109.5° | 109.5° |
| C31 | C32 | H19 | 109.5° | 109.4° |
| C31 | C32 | H20 | 109.5° | 109.5° |
| C34 | C33 | H21 | 120.9° | 119.8° |
| C33 | C34 | H22 | 118.6° | 119.9° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H14 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.4° | 109.4° |
| H18 | C32 | H19 | 109.5° | 109.4° |
| H18 | C32 | H20 | 109.5° | 109.5° |
| H19 | C32 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C4 | 179.9° | 180.0° |
| C1 | C2 | C5 | N6 | 175.1° | 180.0° |
| C2 | C1 | C4 | N3 | 1.7° | 0.0° |
| C2 | C1 | C4 | C12 | 179.5° | 180.0° |
| C1 | C2 | C5 | C14 | 177.7° | 180.0° |
| C1 | C2 | C5 | C7 | 1.9° | 0.0° |
| C1 | C2 | N6 | C11 | 73.8° | 99.4° |
| C2 | C1 | C8 | N9 | 159.4° | 30.4° |
| C1 | C2 | N6 | H5 | 165.0° | 136.7° |
| C8 | C1 | C2 | C5 | 178.1° | 180.0° |
| C8 | C1 | C2 | N6 | 3.5° | 0.1° |
| C8 | C1 | C4 | N3 | 178.5° | 180.0° |
| C8 | C1 | C4 | C12 | 0.6° | 0.0° |
| C4 | C1 | C2 | C5 | 2.0° | 0.0° |
| C4 | C1 | C2 | N6 | 176.7° | 180.0° |
| C1 | C4 | N3 | C7 | 1.2° | 0.0° |
| C1 | C4 | N3 | C12 | 177.8° | 180.0° |
| C4 | C1 | C8 | N9 | 20.8° | 149.6° |
| C1 | C4 | C12 | C19 | 120.7° | 145.0° |
| C1 | C4 | C12 | C20 | 61.3° | 34.7° |
| C2 | C5 | C7 | N3 | 1.5° | 0.0° |
| C2 | C5 | C14 | C7 | 179.6° | 180.0° |
| C5 | C2 | N6 | C11 | 111.4° | 80.6° |
| C2 | C5 | C7 | C18 | 178.8° | 180.0° |
| C2 | C5 | C14 | C23 | 179.9° | 180.0° |
| C5 | C2 | N6 | H5 | 9.8° | 43.3° |
| C2 | C5 | C14 | H7 | 0.1° | 0.0° |
| N6 | C2 | C5 | C14 | 2.6° | 0.0° |
| N6 | C2 | C5 | C7 | 177.0° | 180.0° |
| C2 | N6 | C11 | H5 | 121.2° | 123.9° |
| C2 | N6 | C11 | C10 | 173.5° | 154.7° |
| C2 | N6 | C11 | C29 | 76.3° | 85.3° |
| C2 | N6 | C11 | H6 | 50.4° | 34.7° |
| C7 | N3 | C4 | C12 | 179.1° | 180.0° |
| N3 | C7 | C5 | C14 | 178.1° | 180.0° |
| N3 | C7 | C5 | C18 | 179.7° | 180.0° |
| N3 | C7 | C18 | C25 | 177.7° | 180.0° |
| N3 | C7 | C18 | H9 | 2.3° | 0.0° |
| C4 | N3 | C7 | C5 | 1.1° | 0.0° |
| C4 | N3 | C7 | C18 | 179.2° | 180.0° |
| N3 | C4 | C12 | C19 | 57.2° | 35.0° |
| N3 | C4 | C12 | C20 | 120.8° | 145.3° |
| C4 | C12 | C19 | C20 | 178.1° | 179.7° |
| C4 | C12 | C19 | C21 | 179.4° | 180.0° |
| C4 | C12 | C20 | C22 | 178.9° | 180.0° |
| C4 | C12 | C20 | H1 | 1.2° | 0.1° |
| C4 | C12 | C19 | H10 | 0.6° | 0.3° |
| C14 | C5 | C7 | C18 | 1.6° | 0.0° |
| C5 | C14 | C23 | H7 | 180.0° | 180.0° |
| C5 | C14 | C23 | C25 | 0.6° | 0.1° |
| C5 | C14 | C23 | F26 | 179.1° | 179.9° |
| C7 | C5 | C14 | C23 | 0.3° | 0.0° |
| C5 | C7 | C18 | C25 | 2.0° | 0.0° |
| C7 | C5 | C14 | H7 | 179.7° | 180.0° |
| C5 | C7 | C18 | H9 | 178.0° | 180.0° |
| N6 | C11 | C10 | C29 | 105.4° | 120.0° |
| N6 | C11 | C10 | H6 | 124.2° | 120.0° |
| N6 | C11 | C10 | O24 | 111.0° | 0.0° |
| N6 | C11 | C10 | O16 | 64.5° | 180.0° |
| N6 | C11 | C29 | H6 | 128.0° | 120.0° |
| N6 | C11 | C29 | H12 | 180.0° | 65.7° |
| N6 | C11 | C29 | H13 | 60.0° | 174.4° |
| N6 | C11 | C29 | H14 | 60.0° | 54.3° |
| C7 | C18 | C25 | H9 | 180.0° | 180.0° |
| C7 | C18 | C25 | C23 | 1.2° | 0.0° |
| C7 | C18 | C25 | H11 | 178.8° | 180.0° |
| C11 | C10 | O24 | O16 | 175.6° | 179.9° |
| C10 | C11 | C29 | H6 | 130.6° | 120.0° |
| C10 | C11 | N6 | H5 | 52.3° | 30.7° |
| C11 | C10 | O16 | H8 | 175.1° | 180.0° |
| C10 | C11 | C29 | H12 | 78.6° | 174.4° |
| C10 | C11 | C29 | H13 | 41.4° | 54.4° |
| C10 | C11 | C29 | H14 | 161.4° | 65.6° |
| O24 | C10 | C11 | C29 | 5.7° | 120.0° |
| O24 | C10 | C11 | H6 | 124.7° | 120.0° |
| O24 | C10 | O16 | H8 | 0.0° | 0.0° |
| O16 | C10 | C11 | C29 | 169.9° | 60.0° |
| O16 | C10 | C11 | H6 | 59.7° | 60.0° |
| C29 | C11 | N6 | H5 | 162.5° | 150.7° |
| C11 | C29 | H12 | H13 | 120.0° | 120.0° |
| C11 | C29 | H12 | H14 | 120.0° | 120.0° |
| C11 | C29 | H13 | H14 | 120.0° | 120.0° |
| C12 | C19 | C21 | C15 | 1.6° | 0.0° |
| C12 | C19 | C21 | H10 | 180.0° | 179.7° |
| C19 | C12 | C20 | C22 | 0.9° | 0.3° |
| C19 | C12 | C20 | H1 | 179.1° | 179.8° |
| C12 | C19 | C21 | H2 | 178.5° | 180.0° |
| C12 | C20 | C22 | C15 | 1.0° | 0.0° |
| C20 | C12 | C19 | C21 | 1.3° | 0.3° |
| C12 | C20 | C22 | H1 | 180.0° | 180.0° |
| C12 | C20 | C22 | H3 | 179.1° | 180.0° |
| C20 | C12 | C19 | H10 | 178.7° | 180.0° |
| C28 | C13 | C17 | C15 | 177.5° | 179.8° |
| C28 | C13 | C15 | C21 | 126.7° | 49.9° |
| C28 | C13 | C15 | C22 | 56.2° | 129.8° |
| C28 | C13 | C17 | C30 | 0.5° | 0.1° |
| C28 | C13 | C17 | O27 | 179.5° | 180.0° |
| C13 | C28 | C33 | H4 | 180.0° | 179.9° |
| C13 | C28 | C33 | C34 | 0.5° | 0.1° |
| C13 | C28 | C33 | H21 | 179.5° | 180.0° |
| C17 | C13 | C15 | C21 | 55.7° | 130.2° |
| C17 | C13 | C15 | C22 | 121.3° | 50.1° |
| C13 | C17 | C30 | O27 | 179.0° | 179.9° |
| C13 | C17 | O27 | C31 | 139.1° | 180.0° |
| C17 | C13 | C28 | C33 | 0.5° | 0.1° |
| C13 | C17 | C30 | C34 | 2.4° | 0.1° |
| C17 | C13 | C28 | H4 | 179.5° | 180.0° |
| C13 | C17 | C30 | H15 | 177.6° | 179.9° |
| C13 | C15 | C21 | C22 | 177.0° | 179.7° |
| C15 | C13 | C17 | C30 | 177.0° | 179.7° |
| C15 | C13 | C17 | O27 | 2.0° | 0.2° |
| C13 | C15 | C21 | C19 | 178.5° | 180.0° |
| C13 | C15 | C22 | C20 | 178.4° | 180.0° |
| C15 | C13 | C28 | C33 | 178.0° | 179.7° |
| C13 | C15 | C21 | H2 | 1.5° | 0.1° |
| C13 | C15 | C22 | H3 | 1.6° | 0.0° |
| C15 | C13 | C28 | H4 | 2.0° | 0.1° |
| C14 | C23 | C25 | C18 | 0.2° | 0.1° |
| C14 | C23 | C25 | F26 | 178.5° | 179.9° |
| C14 | C23 | C25 | H11 | 179.9° | 179.9° |
| C15 | C21 | C19 | H2 | 180.0° | 179.9° |
| C21 | C15 | C22 | C20 | 1.3° | 0.3° |
| C21 | C15 | C22 | H3 | 178.7° | 179.7° |
| C15 | C21 | C19 | H10 | 178.4° | 179.7° |
| C22 | C15 | C21 | C19 | 1.5° | 0.3° |
| C15 | C22 | C20 | H3 | 180.0° | 180.0° |
| C15 | C22 | C20 | H1 | 179.1° | 180.0° |
| C22 | C15 | C21 | H2 | 178.5° | 179.8° |
| C30 | C17 | O27 | C31 | 39.9° | 0.1° |
| C17 | C30 | C34 | H15 | 180.0° | 179.9° |
| C17 | C30 | C34 | C33 | 3.5° | 0.0° |
| C17 | C30 | C34 | H22 | 176.5° | 179.9° |
| O27 | C17 | C30 | C34 | 178.6° | 180.0° |
| C17 | O27 | C31 | C32 | 135.0° | 180.0° |
| O27 | C17 | C30 | H15 | 1.4° | 0.2° |
| C17 | O27 | C31 | H16 | 105.4° | 60.1° |
| C17 | O27 | C31 | H17 | 15.3° | 60.0° |
| C18 | C25 | C23 | H11 | 180.0° | 180.0° |
| C18 | C25 | C23 | F26 | 178.7° | 180.0° |
| C25 | C23 | C14 | H7 | 179.4° | 179.9° |
| C23 | C25 | C18 | H9 | 178.8° | 180.0° |
| F26 | C23 | C14 | H7 | 0.9° | 0.1° |
| F26 | C23 | C25 | H11 | 1.3° | 0.1° |
| O27 | C31 | C32 | H16 | 119.7° | 120.0° |
| O27 | C31 | C32 | H17 | 119.6° | 120.0° |
| O27 | C31 | H16 | H17 | 121.1° | 120.1° |
| O27 | C31 | C32 | H18 | 180.0° | 60.0° |
| O27 | C31 | C32 | H19 | 60.0° | 60.0° |
| O27 | C31 | C32 | H20 | 60.0° | 180.0° |
| C28 | C33 | C34 | C30 | 2.5° | 0.0° |
| C28 | C33 | C34 | H21 | 180.0° | 180.0° |
| C28 | C33 | C34 | H22 | 177.5° | 179.9° |
| C30 | C34 | C33 | H22 | 180.0° | 180.0° |
| C30 | C34 | C33 | H21 | 177.5° | 180.0° |
| C32 | C31 | H16 | H17 | 121.1° | 119.9° |
| C31 | C32 | H18 | H19 | 120.0° | 119.9° |
| C31 | C32 | H18 | H20 | 120.0° | 120.1° |
| C31 | C32 | H19 | H20 | 120.0° | 120.1° |
| C34 | C33 | C28 | H4 | 179.5° | 179.9° |
| C33 | C34 | C30 | H15 | 176.5° | 179.9° |
| H1 | C20 | C22 | H3 | 0.9° | 0.0° |
| H2 | C21 | C19 | H10 | 1.6° | 0.2° |
| H4 | C28 | C33 | H21 | 0.5° | 0.1° |
| H5 | N6 | C11 | H6 | 70.8° | 89.3° |
| H6 | C11 | C29 | H12 | 52.0° | 54.4° |
| H6 | C11 | C29 | H13 | 172.1° | 65.6° |
| H6 | C11 | C29 | H14 | 68.0° | 174.3° |
| H9 | C18 | C25 | H11 | 1.2° | 0.0° |
| H12 | C29 | H13 | H14 | 120.0° | 120.0° |
| H15 | C30 | C34 | H22 | 3.6° | 0.1° |
| H16 | C31 | C32 | H18 | 60.3° | 180.0° |
| H16 | C31 | C32 | H19 | 179.7° | 60.1° |
| H16 | C31 | C32 | H20 | 59.7° | 59.9° |
| H17 | C31 | C32 | H18 | 60.4° | 60.0° |
| H17 | C31 | C32 | H19 | 59.6° | 180.0° |
| H17 | C31 | C32 | H20 | 179.6° | 60.0° |
| H18 | C32 | H19 | H20 | 120.0° | 120.0° |
| H21 | C33 | C34 | H22 | 2.5° | 0.1° |
