D7F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O3 | sing | 1.43Å | 1.41Å | |
| O3 | C6 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.35Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.39Å | |
| C2 | C8 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.19Å | |
| C7 | N1 | sing | 1.35Å | 1.25Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.29Å | |
| C8 | C9 | doub | 1.36Å | 1.32Å | |
| C10 | C9 | sing | 1.48Å | 1.53Å | |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O4 | sing | 1.36Å | 1.39Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | N2 | sing | 1.47Å | 1.45Å | |
| C18 | O4 | sing | 1.43Å | 1.39Å | |
| C22 | N2 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| N2 | C20 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O3 | C6 | 114.5° | 117.0° |
| O3 | C17 | H11 | 109.5° | 109.5° |
| O3 | C17 | H12 | 109.5° | 109.5° |
| O3 | C17 | H13 | 109.4° | 109.5° |
| O3 | C6 | C5 | 122.1° | 120.1° |
| O3 | C6 | C1 | 117.6° | 120.1° |
| C6 | C5 | C4 | 120.9° | 121.3° |
| C5 | C6 | C1 | 120.3° | 119.8° |
| C6 | C5 | H2 | 119.5° | 119.3° |
| C5 | C4 | C3 | 119.0° | 119.7° |
| C5 | C4 | H1 | 120.5° | 120.1° |
| C4 | C5 | H2 | 119.5° | 119.3° |
| C6 | C1 | O1 | 115.1° | 113.0° |
| C6 | C1 | C2 | 114.6° | 118.9° |
| C4 | C3 | C2 | 118.9° | 118.6° |
| C4 | C3 | C7 | 132.4° | 135.2° |
| C3 | C4 | H1 | 120.5° | 120.2° |
| O1 | C1 | C2 | 130.3° | 128.1° |
| C1 | O1 | C11 | 126.1° | 128.7° |
| C1 | C2 | C3 | 126.3° | 121.6° |
| C1 | C2 | C8 | 131.8° | 131.5° |
| O1 | C11 | C12 | 111.1° | 110.5° |
| O1 | C11 | C10 | 126.1° | 130.0° |
| C2 | C3 | C7 | 108.7° | 106.2° |
| C3 | C2 | C8 | 101.9° | 106.9° |
| C3 | C7 | O2 | 126.2° | 125.4° |
| C3 | C7 | N1 | 106.2° | 109.3° |
| C2 | C8 | N1 | 106.9° | 107.5° |
| C2 | C8 | C9 | 125.9° | 126.3° |
| C11 | C12 | C13 | 120.6° | 120.4° |
| C12 | C11 | C10 | 120.6° | 119.5° |
| C11 | C12 | H4 | 119.7° | 119.8° |
| C12 | C13 | C14 | 119.1° | 120.4° |
| C13 | C12 | H4 | 119.7° | 119.8° |
| C12 | C13 | H5 | 120.4° | 119.8° |
| C11 | C10 | C9 | 128.3° | 129.2° |
| C11 | C10 | C15 | 118.4° | 119.9° |
| O2 | C7 | N1 | 127.6° | 125.3° |
| C7 | N1 | C8 | 116.2° | 110.1° |
| C7 | N1 | C16 | 121.9° | 125.0° |
| C13 | C14 | C15 | 120.4° | 119.9° |
| C13 | C14 | O4 | 119.6° | 120.0° |
| C14 | C13 | H5 | 120.5° | 119.8° |
| N1 | C8 | C9 | 127.1° | 126.2° |
| C8 | N1 | C16 | 121.8° | 124.9° |
| C8 | C9 | C10 | 124.7° | 126.2° |
| C8 | C9 | H3 | 117.7° | 116.9° |
| C9 | C10 | C15 | 110.6° | 110.9° |
| C10 | C9 | H3 | 117.7° | 116.9° |
| C10 | C15 | C14 | 120.5° | 119.9° |
| C10 | C15 | H7 | 119.8° | 120.0° |
| N1 | C16 | H8 | 109.5° | 109.5° |
| N1 | C16 | H9 | 109.5° | 109.4° |
| N1 | C16 | H10 | 109.5° | 109.5° |
| C23 | C22 | N2 | 113.4° | 109.5° |
| C23 | C22 | H23 | 108.5° | 109.4° |
| C23 | C22 | H24 | 108.5° | 109.5° |
| C22 | C23 | H25 | 109.5° | 109.5° |
| C22 | C23 | H26 | 109.5° | 109.5° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C15 | C14 | O4 | 118.5° | 120.0° |
| C14 | C15 | H7 | 119.7° | 120.0° |
| C14 | O4 | C18 | 113.2° | 117.0° |
| C18 | C19 | N2 | 108.9° | 109.4° |
| C19 | C18 | O4 | 106.6° | 109.5° |
| C19 | C18 | H14 | 110.2° | 109.4° |
| C19 | C18 | H15 | 110.2° | 109.5° |
| C18 | C19 | H16 | 109.6° | 109.5° |
| C18 | C19 | H17 | 109.6° | 109.5° |
| C19 | N2 | C22 | 112.0° | 111.0° |
| C19 | N2 | C20 | 112.6° | 111.0° |
| N2 | C19 | H16 | 109.6° | 109.5° |
| N2 | C19 | H17 | 109.6° | 109.5° |
| O4 | C18 | H14 | 110.2° | 109.5° |
| O4 | C18 | H15 | 110.2° | 109.5° |
| C22 | N2 | C20 | 111.4° | 111.0° |
| N2 | C22 | H23 | 108.5° | 109.5° |
| N2 | C22 | H24 | 108.5° | 109.5° |
| C21 | C20 | N2 | 113.3° | 109.5° |
| C21 | C20 | H18 | 108.5° | 109.5° |
| C21 | C20 | H19 | 108.5° | 109.5° |
| C20 | C21 | H20 | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H22 | 109.5° | 109.5° |
| N2 | C20 | H18 | 108.5° | 109.5° |
| N2 | C20 | H19 | 108.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H10 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.4° | 109.4° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.4° |
| H20 | C21 | H22 | 109.4° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.4° |
| H25 | C23 | H26 | 109.4° | 109.5° |
| H25 | C23 | H27 | 109.4° | 109.5° |
| H26 | C23 | H27 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O3 | C6 | C5 | 1.0° | 0.0° |
| C17 | O3 | C6 | C1 | 177.9° | 179.9° |
| O3 | C17 | H11 | H12 | 120.0° | 120.0° |
| O3 | C17 | H11 | H13 | 120.0° | 120.1° |
| O3 | C17 | H12 | H13 | 120.0° | 120.1° |
| O3 | C6 | C5 | C1 | 178.9° | 179.9° |
| O3 | C6 | C5 | C4 | 179.9° | 180.0° |
| O3 | C6 | C1 | O1 | 0.7° | 0.1° |
| O3 | C6 | C1 | C2 | 180.0° | 179.7° |
| O3 | C6 | C5 | H2 | 0.1° | 0.0° |
| C6 | O3 | C17 | H11 | 180.0° | 60.1° |
| C6 | O3 | C17 | H12 | 60.0° | 180.0° |
| C6 | O3 | C17 | H13 | 60.0° | 60.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | C1 | O1 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 1.0° | 0.2° |
| C6 | C5 | C4 | H1 | 179.5° | 179.7° |
| C4 | C5 | C6 | C1 | 1.0° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C5 | C4 | C3 | C7 | 179.3° | 179.7° |
| C6 | C1 | O1 | C2 | 179.1° | 179.8° |
| C6 | C1 | O1 | C11 | 179.9° | 179.2° |
| C6 | C1 | C2 | C3 | 0.8° | 0.5° |
| C6 | C1 | C2 | C8 | 179.5° | 180.0° |
| C1 | C6 | C5 | H2 | 179.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.6° |
| C4 | C3 | C2 | C7 | 179.6° | 180.0° |
| C4 | C3 | C2 | C8 | 179.8° | 179.8° |
| C4 | C3 | C7 | O2 | 0.2° | 0.1° |
| C4 | C3 | C7 | N1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H2 | 179.5° | 180.0° |
| O1 | C1 | C2 | C3 | 179.9° | 179.7° |
| O1 | C1 | C2 | C8 | 0.3° | 0.2° |
| C1 | O1 | C11 | C12 | 178.9° | 179.2° |
| C1 | O1 | C11 | C10 | 15.9° | 0.8° |
| C2 | C1 | O1 | C11 | 0.8° | 0.6° |
| C1 | C2 | C3 | C8 | 179.8° | 179.6° |
| C1 | C2 | C3 | C7 | 179.2° | 179.4° |
| C1 | C2 | C8 | N1 | 179.3° | 179.3° |
| C1 | C2 | C8 | C9 | 0.2° | 0.7° |
| O1 | C11 | C12 | C10 | 164.2° | 179.9° |
| O1 | C11 | C12 | C13 | 165.1° | 179.9° |
| O1 | C11 | C10 | C9 | 33.7° | 0.4° |
| O1 | C11 | C10 | C15 | 166.5° | 180.0° |
| O1 | C11 | C12 | H4 | 14.9° | 0.1° |
| C2 | C3 | C7 | O2 | 179.8° | 179.9° |
| C2 | C3 | C7 | N1 | 0.5° | 0.1° |
| C3 | C2 | C8 | N1 | 0.5° | 0.3° |
| C3 | C2 | C8 | C9 | 180.0° | 179.8° |
| C2 | C3 | C4 | H1 | 179.8° | 179.9° |
| C7 | C3 | C2 | C8 | 0.6° | 0.2° |
| C3 | C7 | O2 | N1 | 179.7° | 180.0° |
| C3 | C7 | N1 | C8 | 0.2° | 0.1° |
| C3 | C7 | N1 | C16 | 179.7° | 179.9° |
| C7 | C3 | C4 | H1 | 0.7° | 0.1° |
| C2 | C8 | N1 | C7 | 0.2° | 0.2° |
| C2 | C8 | N1 | C9 | 179.6° | 180.0° |
| C2 | C8 | C9 | C10 | 12.8° | 0.5° |
| C2 | C8 | N1 | C16 | 180.0° | 179.8° |
| C2 | C8 | C9 | H3 | 167.2° | 179.9° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | C10 | C9 | 164.7° | 179.6° |
| C12 | C11 | C10 | C15 | 4.9° | 0.0° |
| C11 | C12 | C13 | H5 | 179.2° | 179.9° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C12 | C13 | C14 | O4 | 167.2° | 180.0° |
| C11 | C10 | C9 | C8 | 32.2° | 0.2° |
| C11 | C10 | C9 | C15 | 161.0° | 179.6° |
| C11 | C10 | C15 | C14 | 7.3° | 0.0° |
| C11 | C10 | C9 | H3 | 147.8° | 179.6° |
| C10 | C11 | C12 | H4 | 179.1° | 180.0° |
| C11 | C10 | C15 | H7 | 172.7° | 180.0° |
| O2 | C7 | N1 | C8 | 179.9° | 179.9° |
| O2 | C7 | N1 | C16 | 0.0° | 0.1° |
| C7 | N1 | C8 | C16 | 179.8° | 180.0° |
| C7 | N1 | C8 | C9 | 179.8° | 179.8° |
| C7 | N1 | C16 | H8 | 180.0° | 0.0° |
| C7 | N1 | C16 | H9 | 60.0° | 120.0° |
| C7 | N1 | C16 | H10 | 60.0° | 120.0° |
| C13 | C14 | C15 | C10 | 5.7° | 0.0° |
| C13 | C14 | C15 | O4 | 165.9° | 179.9° |
| C13 | C14 | O4 | C18 | 25.6° | 0.0° |
| C14 | C13 | C12 | H4 | 179.2° | 180.0° |
| C13 | C14 | C15 | H7 | 174.3° | 180.0° |
| N1 | C8 | C9 | C10 | 167.8° | 179.5° |
| N1 | C8 | C9 | H3 | 12.2° | 0.1° |
| C8 | N1 | C16 | H8 | 0.2° | 180.0° |
| C8 | N1 | C16 | H9 | 119.8° | 60.0° |
| C8 | N1 | C16 | H10 | 120.2° | 60.0° |
| C8 | C9 | C10 | H3 | 180.0° | 179.4° |
| C8 | C9 | C10 | C15 | 166.8° | 179.8° |
| C9 | C8 | N1 | C16 | 0.4° | 0.2° |
| C9 | C10 | C15 | C14 | 170.4° | 179.7° |
| C9 | C10 | C15 | H7 | 9.6° | 0.4° |
| C10 | C15 | C14 | H7 | 180.0° | 180.0° |
| C10 | C15 | C14 | O4 | 171.5° | 180.0° |
| C15 | C10 | C9 | H3 | 13.2° | 0.7° |
| N1 | C16 | H8 | H9 | 120.0° | 120.0° |
| N1 | C16 | H8 | H10 | 120.0° | 120.0° |
| N1 | C16 | H9 | H10 | 120.0° | 120.0° |
| C23 | C22 | N2 | C19 | 12.7° | 71.4° |
| C23 | C22 | N2 | H23 | 120.6° | 120.0° |
| C23 | C22 | N2 | H24 | 120.6° | 120.0° |
| C23 | C22 | N2 | C20 | 114.4° | 164.6° |
| C23 | C22 | H23 | H24 | 118.2° | 120.0° |
| C22 | C23 | H25 | H26 | 120.0° | 120.0° |
| C22 | C23 | H25 | H27 | 120.0° | 120.0° |
| C22 | C23 | H26 | H27 | 120.0° | 120.0° |
| C15 | C14 | O4 | C18 | 168.4° | 180.0° |
| C15 | C14 | C13 | H5 | 178.5° | 180.0° |
| C14 | O4 | C18 | C19 | 138.3° | 176.6° |
| O4 | C14 | C13 | H5 | 12.8° | 0.1° |
| O4 | C14 | C15 | H7 | 8.5° | 0.1° |
| C14 | O4 | C18 | H14 | 102.2° | 63.5° |
| C14 | O4 | C18 | H15 | 18.7° | 56.5° |
| C18 | C19 | N2 | H16 | 119.9° | 120.0° |
| C18 | C19 | N2 | H17 | 119.9° | 120.0° |
| C19 | C18 | O4 | H14 | 119.5° | 119.9° |
| C19 | C18 | O4 | H15 | 119.5° | 120.0° |
| C18 | C19 | N2 | C22 | 98.4° | 159.7° |
| C18 | C19 | N2 | C20 | 135.1° | 76.3° |
| C19 | C18 | H14 | H15 | 121.4° | 120.0° |
| C18 | C19 | H16 | H17 | 120.3° | 120.0° |
| N2 | C19 | C18 | O4 | 121.7° | 65.6° |
| C19 | N2 | C22 | C20 | 127.1° | 124.0° |
| C19 | N2 | C20 | C21 | 9.6° | 170.0° |
| N2 | C19 | C18 | H14 | 2.2° | 174.4° |
| N2 | C19 | C18 | H15 | 118.8° | 54.4° |
| N2 | C19 | H16 | H17 | 120.2° | 120.0° |
| C19 | N2 | C20 | H18 | 111.0° | 50.0° |
| C19 | N2 | C20 | H19 | 130.2° | 70.0° |
| C19 | N2 | C22 | H23 | 133.3° | 168.6° |
| C19 | N2 | C22 | H24 | 107.9° | 48.6° |
| O4 | C18 | H14 | H15 | 121.3° | 120.1° |
| O4 | C18 | C19 | H16 | 1.8° | 54.4° |
| O4 | C18 | C19 | H17 | 118.3° | 174.4° |
| C22 | N2 | C20 | C21 | 117.2° | 66.0° |
| C22 | N2 | C19 | H16 | 141.7° | 39.7° |
| C22 | N2 | C19 | H17 | 21.5° | 80.3° |
| C22 | N2 | C20 | H18 | 122.2° | 173.9° |
| C22 | N2 | C20 | H19 | 3.3° | 54.0° |
| N2 | C22 | H23 | H24 | 118.2° | 120.1° |
| N2 | C22 | C23 | H25 | 180.0° | 56.7° |
| N2 | C22 | C23 | H26 | 60.0° | 63.3° |
| N2 | C22 | C23 | H27 | 60.0° | 176.7° |
| C21 | C20 | N2 | H18 | 120.6° | 120.0° |
| C21 | C20 | N2 | H19 | 120.6° | 120.0° |
| C21 | C20 | H18 | H19 | 118.3° | 120.0° |
| C20 | C21 | H20 | H21 | 120.0° | 120.0° |
| C20 | C21 | H20 | H22 | 120.0° | 120.0° |
| C20 | C21 | H21 | H22 | 120.0° | 120.0° |
| C20 | N2 | C19 | H16 | 15.2° | 163.6° |
| C20 | N2 | C19 | H17 | 105.0° | 43.6° |
| N2 | C20 | H18 | H19 | 118.2° | 120.0° |
| N2 | C20 | C21 | H20 | 180.0° | 60.0° |
| N2 | C20 | C21 | H21 | 60.0° | 180.0° |
| N2 | C20 | C21 | H22 | 60.0° | 60.0° |
| C20 | N2 | C22 | H23 | 6.2° | 44.7° |
| C20 | N2 | C22 | H24 | 125.0° | 75.3° |
| H1 | C4 | C5 | H2 | 0.5° | 0.3° |
| H4 | C12 | C13 | H5 | 0.8° | 0.1° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H14 | C18 | C19 | H16 | 117.7° | 65.5° |
| H14 | C18 | C19 | H17 | 122.1° | 54.4° |
| H15 | C18 | C19 | H16 | 121.3° | 174.5° |
| H15 | C18 | C19 | H17 | 1.2° | 65.5° |
| H18 | C20 | C21 | H20 | 59.5° | 60.0° |
| H18 | C20 | C21 | H21 | 60.6° | 60.0° |
| H18 | C20 | C21 | H22 | 179.4° | 180.0° |
| H19 | C20 | C21 | H20 | 59.4° | 180.0° |
| H19 | C20 | C21 | H21 | 179.5° | 60.0° |
| H19 | C20 | C21 | H22 | 60.5° | 60.0° |
| H20 | C21 | H21 | H22 | 120.0° | 120.0° |
| H23 | C22 | C23 | H25 | 59.4° | 176.7° |
| H23 | C22 | C23 | H26 | 60.6° | 56.7° |
| H23 | C22 | C23 | H27 | 179.4° | 63.3° |
| H24 | C22 | C23 | H25 | 59.4° | 63.4° |
| H24 | C22 | C23 | H26 | 179.4° | 176.6° |
| H24 | C22 | C23 | H27 | 60.6° | 56.7° |
| H25 | C23 | H26 | H27 | 119.9° | 120.0° |
