67A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C17 | sing | 1.36Å | 1.36Å | |
| O16 | C10 | sing | 1.43Å | 1.43Å | |
| F19 | C10 | sing | 1.40Å | 1.40Å | |
| F21 | C10 | sing | 1.40Å | 1.40Å | |
| C17 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | F20 | sing | 1.40Å | 1.40Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.35Å | |
| C9 | N5 | sing | 1.35Å | 1.36Å | |
| C12 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N5 | sing | 1.40Å | 1.40Å | |
| C8 | C7 | sing | 1.42Å | 1.42Å | |
| N5 | N3 | sing | 1.28Å | 1.28Å | |
| C27 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | O18 | doub | 1.22Å | 1.22Å | |
| C7 | C1 | sing | 1.47Å | 1.48Å | |
| N3 | C1 | doub | 1.32Å | 1.30Å | |
| C26 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C28 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.40Å | 1.41Å | |
| C2 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| N4 | N6 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N6 | C14 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O16 | C10 | 116.8° | 117.0° |
| O16 | C17 | C24 | 122.9° | 120.0° |
| O16 | C17 | C13 | 115.7° | 120.0° |
| O16 | C10 | F19 | 107.5° | 109.5° |
| O16 | C10 | F21 | 107.1° | 109.5° |
| O16 | C10 | F20 | 112.9° | 109.5° |
| F19 | C10 | F21 | 111.2° | 109.4° |
| F19 | C10 | F20 | 108.1° | 109.4° |
| F21 | C10 | F20 | 110.0° | 109.5° |
| C24 | C17 | C13 | 121.4° | 120.0° |
| C17 | C24 | C23 | 120.0° | 120.1° |
| C17 | C24 | H4 | 120.0° | 120.0° |
| C17 | C13 | C12 | 118.5° | 119.9° |
| C17 | C13 | H2 | 120.8° | 120.1° |
| C24 | C23 | C22 | 118.1° | 120.1° |
| C23 | C24 | H4 | 120.0° | 119.9° |
| C24 | C23 | H10 | 121.0° | 119.9° |
| C13 | C12 | C22 | 120.4° | 119.9° |
| C13 | C12 | N5 | 118.3° | 120.0° |
| C12 | C13 | H2 | 120.8° | 120.1° |
| C23 | C22 | C12 | 121.7° | 120.0° |
| C23 | C22 | H3 | 119.2° | 120.0° |
| C22 | C23 | H10 | 120.9° | 119.9° |
| C8 | C9 | N5 | 120.9° | 120.9° |
| C9 | C8 | C7 | 117.1° | 117.8° |
| C9 | C8 | H1 | 121.5° | 121.1° |
| C8 | C9 | H7 | 119.6° | 119.5° |
| C9 | N5 | C12 | 120.7° | 118.3° |
| C9 | N5 | N3 | 123.8° | 123.3° |
| N5 | C9 | H7 | 119.6° | 119.6° |
| C22 | C12 | N5 | 121.3° | 120.0° |
| C12 | C22 | H3 | 119.2° | 120.0° |
| C12 | N5 | N3 | 115.5° | 118.4° |
| C8 | C7 | O18 | 120.3° | 121.4° |
| C8 | C7 | C1 | 117.5° | 117.2° |
| C7 | C8 | H1 | 121.5° | 121.1° |
| N5 | N3 | C1 | 121.8° | 122.1° |
| C29 | C27 | C26 | 119.5° | 120.1° |
| C27 | C29 | C28 | 120.1° | 120.2° |
| C29 | C27 | H12 | 120.3° | 120.0° |
| C27 | C29 | H13 | 119.9° | 119.9° |
| C27 | C26 | C15 | 120.2° | 119.9° |
| C27 | C26 | H5 | 119.9° | 120.1° |
| C26 | C27 | H12 | 120.3° | 120.0° |
| C29 | C28 | C25 | 121.0° | 120.1° |
| C29 | C28 | H6 | 119.5° | 120.0° |
| C28 | C29 | H13 | 120.0° | 119.9° |
| O18 | C7 | C1 | 122.1° | 121.4° |
| C7 | C1 | N3 | 118.9° | 118.7° |
| C7 | C1 | C2 | 124.8° | 120.6° |
| N3 | C1 | C2 | 116.2° | 120.6° |
| C26 | C15 | C25 | 120.2° | 119.9° |
| C26 | C15 | N4 | 119.1° | 120.1° |
| C15 | C26 | H5 | 119.8° | 120.0° |
| C1 | C2 | N4 | 127.5° | 126.4° |
| C1 | C2 | C11 | 124.9° | 126.4° |
| C28 | C25 | C15 | 119.0° | 119.9° |
| C25 | C28 | H6 | 119.5° | 119.9° |
| C28 | C25 | H11 | 120.5° | 120.0° |
| C25 | C15 | N4 | 120.7° | 120.0° |
| C15 | C25 | H11 | 120.5° | 120.1° |
| C15 | N4 | C2 | 129.2° | 126.2° |
| C15 | N4 | N6 | 122.9° | 126.1° |
| N4 | C2 | C11 | 107.6° | 107.1° |
| C2 | N4 | N6 | 107.9° | 107.7° |
| C2 | C11 | C14 | 106.9° | 107.7° |
| C2 | C11 | H8 | 126.6° | 126.2° |
| N4 | N6 | C14 | 108.0° | 108.8° |
| C11 | C14 | N6 | 109.7° | 108.7° |
| C14 | C11 | H8 | 126.6° | 126.1° |
| C11 | C14 | H9 | 125.2° | 125.7° |
| N6 | C14 | H9 | 125.1° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O16 | C10 | F19 | 75.8° | 60.0° |
| C17 | O16 | C10 | F21 | 164.5° | 180.0° |
| O16 | C17 | C24 | C13 | 179.4° | 179.9° |
| O16 | C17 | C24 | C23 | 179.7° | 180.0° |
| C17 | O16 | C10 | F20 | 43.3° | 60.0° |
| O16 | C17 | C13 | C12 | 179.8° | 180.0° |
| O16 | C17 | C13 | H2 | 0.2° | 0.4° |
| O16 | C17 | C24 | H4 | 0.3° | 0.0° |
| O16 | C10 | F19 | F21 | 117.0° | 120.0° |
| O16 | C10 | F19 | F20 | 122.1° | 120.0° |
| O16 | C10 | F21 | F20 | 123.1° | 120.1° |
| C10 | O16 | C17 | C24 | 52.8° | 0.0° |
| C10 | O16 | C17 | C13 | 127.7° | 180.0° |
| F19 | C10 | F21 | F20 | 119.8° | 120.0° |
| C17 | C24 | C23 | H4 | 180.0° | 180.0° |
| C24 | C17 | C13 | C12 | 0.7° | 0.1° |
| C17 | C24 | C23 | C22 | 0.6° | 0.3° |
| C24 | C17 | C13 | H2 | 179.3° | 179.7° |
| C17 | C24 | C23 | H10 | 179.4° | 180.0° |
| C13 | C17 | C24 | C23 | 0.9° | 0.0° |
| C17 | C13 | C12 | H2 | 180.0° | 179.6° |
| C17 | C13 | C12 | C22 | 0.4° | 0.3° |
| C17 | C13 | C12 | N5 | 179.4° | 179.7° |
| C13 | C17 | C24 | H4 | 179.1° | 180.0° |
| C24 | C23 | C22 | H10 | 180.0° | 179.7° |
| C24 | C23 | C22 | C12 | 0.3° | 0.6° |
| C24 | C23 | C22 | H3 | 179.7° | 180.0° |
| C13 | C12 | C22 | C23 | 0.2° | 0.6° |
| C13 | C12 | N5 | C9 | 36.6° | 7.1° |
| C13 | C12 | C22 | N5 | 179.8° | 179.9° |
| C13 | C12 | N5 | N3 | 142.9° | 172.8° |
| C13 | C12 | C22 | H3 | 179.8° | 180.0° |
| C23 | C22 | C12 | H3 | 180.0° | 179.4° |
| C23 | C22 | C12 | N5 | 179.6° | 179.5° |
| C22 | C23 | C24 | H4 | 179.4° | 179.7° |
| C8 | C9 | N5 | H7 | 180.0° | 179.9° |
| C8 | C9 | N5 | C12 | 179.7° | 180.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C8 | C9 | N5 | N3 | 0.3° | 0.1° |
| C9 | C8 | C7 | O18 | 179.9° | 180.0° |
| C9 | C8 | C7 | C1 | 0.4° | 0.1° |
| C9 | N5 | C12 | C22 | 143.6° | 172.8° |
| C9 | N5 | C12 | N3 | 179.5° | 180.0° |
| N5 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | N5 | N3 | C1 | 0.4° | 0.0° |
| N5 | C9 | C8 | H1 | 179.7° | 180.0° |
| C22 | C12 | N5 | N3 | 36.9° | 7.2° |
| C22 | C12 | C13 | H2 | 179.6° | 180.0° |
| C12 | C22 | C23 | H10 | 179.7° | 179.7° |
| C12 | N5 | N3 | C1 | 179.9° | 180.0° |
| N5 | C12 | C13 | H2 | 0.6° | 0.1° |
| N5 | C12 | C22 | H3 | 0.3° | 0.1° |
| C12 | N5 | C9 | H7 | 0.3° | 0.1° |
| C8 | C7 | O18 | C1 | 179.7° | 179.9° |
| C8 | C7 | C1 | N3 | 0.6° | 0.1° |
| C8 | C7 | C1 | C2 | 179.1° | 180.0° |
| C7 | C8 | C9 | H7 | 179.7° | 180.0° |
| N5 | N3 | C1 | C7 | 0.6° | 0.0° |
| N5 | N3 | C1 | C2 | 179.2° | 180.0° |
| N3 | N5 | C9 | H7 | 179.7° | 180.0° |
| C29 | C27 | C26 | H12 | 180.0° | 179.8° |
| C27 | C29 | C28 | H13 | 180.0° | 179.7° |
| C29 | C27 | C26 | C15 | 0.3° | 0.0° |
| C27 | C29 | C28 | C25 | 0.1° | 0.4° |
| C29 | C27 | C26 | H5 | 179.7° | 180.0° |
| C27 | C29 | C28 | H6 | 179.9° | 180.0° |
| C26 | C27 | C29 | C28 | 0.0° | 0.2° |
| C27 | C26 | C15 | H5 | 180.0° | 180.0° |
| C27 | C26 | C15 | C25 | 0.8° | 0.0° |
| C27 | C26 | C15 | N4 | 178.9° | 179.7° |
| C26 | C27 | C29 | H13 | 180.0° | 179.9° |
| C29 | C28 | C25 | H6 | 180.0° | 179.6° |
| C29 | C28 | C25 | C15 | 0.5° | 0.5° |
| C29 | C28 | C25 | H11 | 179.5° | 179.6° |
| C28 | C29 | C27 | H12 | 179.9° | 180.0° |
| O18 | C7 | C1 | N3 | 179.7° | 180.0° |
| O18 | C7 | C1 | C2 | 1.2° | 0.0° |
| O18 | C7 | C8 | H1 | 0.1° | 0.0° |
| C7 | C1 | N3 | C2 | 178.7° | 180.0° |
| C7 | C1 | C2 | N4 | 153.6° | 140.1° |
| C7 | C1 | C2 | C11 | 29.6° | 40.3° |
| C1 | C7 | C8 | H1 | 179.6° | 180.0° |
| N3 | C1 | C2 | N4 | 27.8° | 40.0° |
| N3 | C1 | C2 | C11 | 148.9° | 139.7° |
| C26 | C15 | C25 | C28 | 0.9° | 0.2° |
| C26 | C15 | C25 | N4 | 178.1° | 179.7° |
| C26 | C15 | N4 | C2 | 72.3° | 42.4° |
| C26 | C15 | N4 | N6 | 105.3° | 137.6° |
| C26 | C15 | C25 | H11 | 179.1° | 179.8° |
| C15 | C26 | C27 | H12 | 179.7° | 179.8° |
| C1 | C2 | N4 | C15 | 3.9° | 0.0° |
| C1 | C2 | N4 | C11 | 177.2° | 179.7° |
| C1 | C2 | N4 | N6 | 178.3° | 180.0° |
| C1 | C2 | C11 | C14 | 178.4° | 179.8° |
| C1 | C2 | C11 | H8 | 1.6° | 0.1° |
| C28 | C25 | C15 | H11 | 180.0° | 180.0° |
| C28 | C25 | C15 | N4 | 179.0° | 179.9° |
| C25 | C28 | C29 | H13 | 179.9° | 179.8° |
| C25 | C15 | N4 | C2 | 109.6° | 137.9° |
| C25 | C15 | N4 | N6 | 72.8° | 42.1° |
| C25 | C15 | C26 | H5 | 179.2° | 180.0° |
| C15 | C25 | C28 | H6 | 179.5° | 180.0° |
| C15 | N4 | C2 | N6 | 177.8° | 180.0° |
| C15 | N4 | C2 | C11 | 178.9° | 179.7° |
| C15 | N4 | N6 | C14 | 178.6° | 179.9° |
| N4 | C15 | C26 | H5 | 1.1° | 0.3° |
| N4 | C15 | C25 | H11 | 1.1° | 0.1° |
| N4 | C2 | C11 | C14 | 1.1° | 0.5° |
| C2 | N4 | N6 | C14 | 0.6° | 0.0° |
| N4 | C2 | C11 | H8 | 178.9° | 179.8° |
| C11 | C2 | N4 | N6 | 1.1° | 0.3° |
| C2 | C11 | C14 | H8 | 180.0° | 179.7° |
| C2 | C11 | C14 | N6 | 0.8° | 0.5° |
| C2 | C11 | C14 | H9 | 179.2° | 179.8° |
| N4 | N6 | C14 | C11 | 0.1° | 0.3° |
| N4 | N6 | C14 | H9 | 179.9° | 180.0° |
| C11 | C14 | N6 | H9 | 180.0° | 179.7° |
| N6 | C14 | C11 | H8 | 179.2° | 179.8° |
| H1 | C8 | C9 | H7 | 0.3° | 0.0° |
| H3 | C22 | C23 | H10 | 0.3° | 0.3° |
| H4 | C24 | C23 | H10 | 0.6° | 0.0° |
| H5 | C26 | C27 | H12 | 0.3° | 0.2° |
| H6 | C28 | C25 | H11 | 0.5° | 0.0° |
| H6 | C28 | C29 | H13 | 0.1° | 0.3° |
| H8 | C11 | C14 | H9 | 0.8° | 0.1° |
| H12 | C27 | C29 | H13 | 0.1° | 0.3° |
