K85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F20 | C17 | sing | 1.40Å | 1.32Å | |
| C4' | C2' | sing | 1.53Å | 1.52Å | |
| C3' | C2' | sing | 1.53Å | 1.52Å | |
| C2' | O1' | sing | 1.45Å | 1.43Å | |
| C17 | C13 | sing | 1.51Å | 1.51Å | |
| C17 | F18 | sing | 1.40Å | 1.32Å | |
| C17 | F19 | sing | 1.40Å | 1.32Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O15 | C11 | sing | 1.36Å | 1.37Å | |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C1 | doub | 1.21Å | 1.22Å | |
| O1' | C1 | sing | 1.34Å | 1.45Å | |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C9 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | N7 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N5 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.47Å | 1.46Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2' | H12 | sing | 1.09Å | 1.10Å | |
| C4' | H13 | sing | 1.09Å | 1.10Å | |
| C4' | H14 | sing | 1.09Å | 1.10Å | |
| C4' | H15 | sing | 1.09Å | 1.10Å | |
| C3' | H16 | sing | 1.09Å | 1.10Å | |
| C3' | H17 | sing | 1.09Å | 1.10Å | |
| C3' | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F20 | C17 | C13 | 109.2° | 109.5° |
| F20 | C17 | F18 | 107.8° | 109.4° |
| F20 | C17 | F19 | 108.7° | 109.5° |
| C4' | C2' | C3' | 111.0° | 109.5° |
| C4' | C2' | O1' | 108.4° | 109.5° |
| C4' | C2' | H12 | 108.9° | 109.5° |
| C2' | C4' | H13 | 109.5° | 109.5° |
| C2' | C4' | H14 | 109.5° | 109.5° |
| C2' | C4' | H15 | 109.5° | 109.5° |
| C3' | C2' | O1' | 109.5° | 109.5° |
| C3' | C2' | H12 | 108.9° | 109.5° |
| C2' | C3' | H16 | 109.5° | 109.5° |
| C2' | C3' | H17 | 109.5° | 109.5° |
| C2' | C3' | H18 | 109.5° | 109.5° |
| C2' | O1' | C1 | 115.8° | 117.0° |
| O1' | C2' | H12 | 110.2° | 109.4° |
| C13 | C17 | F18 | 111.0° | 109.5° |
| C13 | C17 | F19 | 110.3° | 109.5° |
| C17 | C13 | C12 | 120.1° | 119.9° |
| C17 | C13 | C14 | 120.3° | 119.9° |
| F18 | C17 | F19 | 109.8° | 109.4° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C13 | C12 | H2 | 119.9° | 119.9° |
| C12 | C11 | O15 | 122.3° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C11 | C12 | H2 | 119.9° | 120.0° |
| C11 | O15 | C16 | 121.7° | 117.0° |
| O15 | C11 | C10 | 118.1° | 120.0° |
| O15 | C16 | H3 | 109.5° | 109.5° |
| O15 | C16 | H4 | 109.5° | 109.5° |
| O15 | C16 | H5 | 109.5° | 109.5° |
| C13 | C14 | C9 | 120.2° | 119.9° |
| C13 | C14 | H1 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.3° | 119.8° |
| C11 | C10 | H6 | 119.9° | 120.1° |
| O | C1 | O1' | 120.8° | 120.0° |
| O | C1 | C2 | 121.1° | 120.0° |
| O1' | C1 | C2 | 118.1° | 120.0° |
| C14 | C9 | C10 | 120.1° | 119.8° |
| C14 | C9 | C6 | 120.4° | 120.1° |
| C9 | C14 | H1 | 119.9° | 120.0° |
| C10 | C9 | C6 | 119.5° | 120.1° |
| C9 | C10 | H6 | 119.8° | 120.1° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C1 | C2 | H10 | 109.2° | 109.5° |
| C1 | C2 | H11 | 109.2° | 109.5° |
| C9 | C6 | N7 | 124.7° | 125.7° |
| C9 | C6 | N5 | 126.4° | 125.6° |
| N7 | C6 | N5 | 108.9° | 108.7° |
| C6 | N7 | C8 | 109.4° | 109.8° |
| C6 | N5 | N4 | 104.7° | 106.7° |
| N7 | C8 | N4 | 106.4° | 108.3° |
| N7 | C8 | H7 | 126.8° | 125.8° |
| C2 | C3 | N4 | 110.5° | 109.5° |
| C2 | C3 | H8 | 109.2° | 109.4° |
| C2 | C3 | H9 | 109.2° | 109.4° |
| C3 | C2 | H10 | 109.2° | 109.4° |
| C3 | C2 | H11 | 109.2° | 109.5° |
| N5 | N4 | C8 | 110.6° | 106.5° |
| N5 | N4 | C3 | 116.6° | 126.7° |
| C8 | N4 | C3 | 132.8° | 126.7° |
| N4 | C8 | H7 | 126.8° | 125.9° |
| N4 | C3 | H8 | 109.2° | 109.5° |
| N4 | C3 | H9 | 109.2° | 109.5° |
| H3 | C16 | H4 | 109.4° | 109.5° |
| H3 | C16 | H5 | 109.4° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.4° | 109.5° |
| H13 | C4' | H14 | 109.4° | 109.5° |
| H13 | C4' | H15 | 109.5° | 109.5° |
| H14 | C4' | H15 | 109.5° | 109.4° |
| H16 | C3' | H17 | 109.5° | 109.5° |
| H16 | C3' | H18 | 109.5° | 109.4° |
| H17 | C3' | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F20 | C17 | C13 | F18 | 118.7° | 120.0° |
| F20 | C17 | C13 | F19 | 119.4° | 120.0° |
| F20 | C17 | F18 | F19 | 118.3° | 119.9° |
| F20 | C17 | C13 | C12 | 71.9° | 29.7° |
| F20 | C17 | C13 | C14 | 107.5° | 150.0° |
| C4' | C2' | C3' | O1' | 119.6° | 120.0° |
| C4' | C2' | C3' | H12 | 119.8° | 120.0° |
| C4' | C2' | O1' | H12 | 119.1° | 120.0° |
| C4' | C2' | O1' | C1 | 152.2° | 89.9° |
| C2' | C4' | H13 | H14 | 120.0° | 120.0° |
| C2' | C4' | H13 | H15 | 120.0° | 120.1° |
| C2' | C4' | H14 | H15 | 120.0° | 120.0° |
| C4' | C2' | C3' | H16 | 180.0° | 180.0° |
| C4' | C2' | C3' | H17 | 60.0° | 60.0° |
| C4' | C2' | C3' | H18 | 60.0° | 60.1° |
| C3' | C2' | O1' | H12 | 119.7° | 120.0° |
| C3' | C2' | O1' | C1 | 86.6° | 150.0° |
| C3' | C2' | C4' | H13 | 180.0° | 60.0° |
| C3' | C2' | C4' | H14 | 60.0° | 60.0° |
| C3' | C2' | C4' | H15 | 60.0° | 180.0° |
| C2' | C3' | H16 | H17 | 120.0° | 120.0° |
| C2' | C3' | H16 | H18 | 120.0° | 120.0° |
| C2' | C3' | H17 | H18 | 120.0° | 120.0° |
| C2' | O1' | C1 | O | 34.8° | 0.0° |
| C2' | O1' | C1 | C2 | 146.0° | 180.0° |
| O1' | C2' | C4' | H13 | 59.8° | 60.1° |
| O1' | C2' | C4' | H14 | 179.8° | 180.0° |
| O1' | C2' | C4' | H15 | 60.2° | 60.0° |
| O1' | C2' | C3' | H16 | 60.4° | 60.0° |
| O1' | C2' | C3' | H17 | 59.6° | 179.9° |
| O1' | C2' | C3' | H18 | 179.6° | 60.0° |
| C13 | C17 | F18 | F19 | 122.2° | 120.0° |
| C17 | C13 | C12 | C14 | 179.4° | 179.7° |
| C17 | C13 | C12 | C11 | 179.6° | 180.0° |
| C17 | C13 | C14 | C9 | 179.8° | 180.0° |
| C17 | C13 | C14 | H1 | 0.3° | 0.0° |
| C17 | C13 | C12 | H2 | 0.4° | 0.0° |
| F18 | C17 | C13 | C12 | 169.4° | 90.3° |
| F18 | C17 | C13 | C14 | 11.2° | 90.0° |
| F19 | C17 | C13 | C12 | 47.5° | 149.7° |
| F19 | C17 | C13 | C14 | 133.1° | 30.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | O15 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C9 | 0.3° | 0.3° |
| C12 | C13 | C14 | H1 | 179.7° | 179.8° |
| C12 | C11 | O15 | C10 | 179.6° | 180.0° |
| C12 | C11 | O15 | C16 | 31.8° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | H6 | 179.7° | 180.0° |
| O15 | C11 | C10 | C9 | 179.9° | 179.7° |
| O15 | C11 | C12 | H2 | 0.2° | 0.0° |
| C11 | O15 | C16 | H3 | 180.0° | 60.1° |
| C11 | O15 | C16 | H4 | 60.0° | 179.9° |
| C11 | O15 | C16 | H5 | 60.0° | 60.0° |
| O15 | C11 | C10 | H6 | 0.1° | 0.1° |
| C16 | O15 | C11 | C10 | 148.6° | 180.0° |
| O15 | C16 | H3 | H4 | 120.0° | 120.0° |
| O15 | C16 | H3 | H5 | 120.0° | 120.0° |
| O15 | C16 | H4 | H5 | 120.0° | 120.0° |
| C13 | C14 | C9 | H1 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.5° | 0.0° |
| C13 | C14 | C9 | C6 | 179.9° | 180.0° |
| C14 | C13 | C12 | H2 | 179.8° | 179.7° |
| C11 | C10 | C9 | C14 | 0.4° | 0.3° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | C6 | 179.9° | 179.7° |
| C10 | C11 | C12 | H2 | 179.8° | 180.0° |
| O | C1 | O1' | C2 | 179.3° | 180.0° |
| O | C1 | C2 | C3 | 39.2° | 0.0° |
| O | C1 | C2 | H10 | 81.0° | 120.0° |
| O | C1 | C2 | H11 | 159.4° | 120.0° |
| O1' | C1 | C2 | C3 | 140.0° | 180.0° |
| O1' | C1 | C2 | H10 | 99.8° | 60.0° |
| O1' | C1 | C2 | H11 | 19.9° | 60.0° |
| C1 | O1' | C2' | H12 | 33.1° | 30.0° |
| C14 | C9 | C10 | C6 | 179.4° | 180.0° |
| C14 | C9 | C6 | N7 | 165.0° | 0.0° |
| C14 | C9 | C6 | N5 | 14.6° | 179.7° |
| C14 | C9 | C10 | H6 | 179.6° | 180.0° |
| C10 | C9 | C6 | N7 | 14.4° | 180.0° |
| C10 | C9 | C6 | N5 | 166.0° | 0.3° |
| C10 | C9 | C14 | H1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H10 | 120.2° | 120.0° |
| C1 | C2 | C3 | H11 | 120.2° | 120.0° |
| C1 | C2 | C3 | N4 | 84.2° | 180.0° |
| C1 | C2 | C3 | H8 | 155.7° | 60.0° |
| C1 | C2 | C3 | H9 | 35.9° | 60.0° |
| C1 | C2 | H10 | H11 | 119.5° | 120.0° |
| C9 | C6 | N7 | N5 | 179.7° | 179.7° |
| C9 | C6 | N7 | C8 | 179.8° | 180.0° |
| C9 | C6 | N5 | N4 | 179.7° | 179.8° |
| C6 | C9 | C14 | H1 | 0.1° | 0.1° |
| C6 | C9 | C10 | H6 | 0.2° | 0.0° |
| N7 | C6 | N5 | N4 | 0.1° | 0.5° |
| C6 | N7 | C8 | N4 | 0.2° | 0.0° |
| C6 | N7 | C8 | H7 | 179.8° | 180.0° |
| N5 | C6 | N7 | C8 | 0.1° | 0.3° |
| C6 | N5 | N4 | C8 | 0.0° | 0.4° |
| C6 | N5 | N4 | C3 | 179.6° | 179.8° |
| N7 | C8 | N4 | N5 | 0.1° | 0.3° |
| N7 | C8 | N4 | H7 | 180.0° | 180.0° |
| N7 | C8 | N4 | C3 | 179.6° | 180.0° |
| C2 | C3 | N4 | N5 | 54.6° | 54.7° |
| C2 | C3 | N4 | C8 | 125.9° | 125.0° |
| C2 | C3 | N4 | H8 | 120.1° | 120.0° |
| C2 | C3 | N4 | H9 | 120.1° | 120.0° |
| C2 | C3 | H8 | H9 | 119.6° | 119.9° |
| C3 | C2 | H10 | H11 | 119.5° | 120.0° |
| N5 | N4 | C8 | C3 | 179.5° | 179.7° |
| N5 | N4 | C8 | H7 | 179.9° | 179.7° |
| N5 | N4 | C3 | H8 | 65.5° | 65.3° |
| N5 | N4 | C3 | H9 | 174.7° | 174.7° |
| C8 | N4 | C3 | H8 | 113.9° | 115.0° |
| C8 | N4 | C3 | H9 | 5.8° | 5.0° |
| C3 | N4 | C8 | H7 | 0.4° | 0.0° |
| N4 | C3 | H8 | H9 | 119.5° | 120.1° |
| N4 | C3 | C2 | H10 | 36.0° | 60.0° |
| N4 | C3 | C2 | H11 | 155.6° | 60.0° |
| H3 | C16 | H4 | H5 | 120.0° | 120.1° |
| H8 | C3 | C2 | H10 | 84.2° | 180.0° |
| H8 | C3 | C2 | H11 | 35.5° | 60.0° |
| H9 | C3 | C2 | H10 | 156.1° | 60.0° |
| H9 | C3 | C2 | H11 | 84.2° | 180.0° |
| H12 | C2' | C4' | H13 | 60.2° | 180.0° |
| H12 | C2' | C4' | H14 | 59.8° | 60.0° |
| H12 | C2' | C4' | H15 | 179.8° | 59.9° |
| H12 | C2' | C3' | H16 | 60.2° | 60.0° |
| H12 | C2' | C3' | H17 | 179.8° | 60.0° |
| H12 | C2' | C3' | H18 | 59.8° | 179.9° |
| H13 | C4' | H14 | H15 | 120.0° | 120.0° |
| H16 | C3' | H17 | H18 | 120.0° | 120.0° |
