29X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| F21 | C4 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O25 | C22 | doub | 1.22Å | 1.28Å | |
| C20 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | doub | 1.41Å | 1.37Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.34Å | |
| C1 | C7 | sing | 1.51Å | 1.49Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C12 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C24 | sing | 1.47Å | 1.46Å | |
| N23 | C24 | doub | 1.30Å | 1.47Å | |
| C9 | N10 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 1.01Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | F21 | 121.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| F21 | C4 | C5 | 119.2° | 120.1° |
| C2 | C1 | C7 | 120.6° | 119.9° |
| C2 | C1 | C6 | 118.8° | 120.1° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C20 | C19 | C18 | 118.2° | 119.8° |
| C19 | C20 | C15 | 120.6° | 120.4° |
| C19 | C20 | H18 | 119.7° | 119.8° |
| C20 | C19 | H19 | 120.9° | 120.1° |
| C19 | C18 | C22 | 136.3° | 134.8° |
| C19 | C18 | C17 | 121.5° | 120.1° |
| C18 | C19 | H19 | 120.9° | 120.1° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| O25 | C22 | C18 | 125.5° | 126.0° |
| O25 | C22 | N23 | 122.1° | 126.0° |
| C20 | C15 | O14 | 119.4° | 119.9° |
| C20 | C15 | C16 | 119.9° | 120.3° |
| C15 | C20 | H18 | 119.7° | 119.9° |
| C22 | C18 | C17 | 102.2° | 105.1° |
| C18 | C22 | N23 | 112.3° | 108.0° |
| C18 | C17 | C16 | 120.9° | 119.8° |
| C18 | C17 | C24 | 113.7° | 105.6° |
| C22 | N23 | C24 | 108.5° | 111.9° |
| C7 | C1 | C6 | 120.6° | 120.0° |
| C1 | C7 | C8 | 110.1° | 109.5° |
| C1 | C7 | C12 | 111.2° | 109.5° |
| C1 | C7 | H5 | 108.5° | 109.6° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C1 | C6 | H2 | 119.5° | 120.0° |
| O14 | C15 | C16 | 120.7° | 119.8° |
| C15 | O14 | C13 | 120.0° | 117.0° |
| C15 | C16 | C17 | 118.9° | 119.6° |
| C15 | C16 | H17 | 120.6° | 120.2° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H2 | 119.5° | 120.0° |
| O14 | C13 | C12 | 112.8° | 109.5° |
| O14 | C13 | H15 | 108.6° | 109.5° |
| O14 | C13 | H16 | 108.6° | 109.5° |
| C8 | C7 | C12 | 111.0° | 109.1° |
| C7 | C8 | C9 | 113.3° | 109.3° |
| C8 | C7 | H5 | 107.9° | 109.5° |
| C7 | C8 | H6 | 108.5° | 109.5° |
| C7 | C8 | H7 | 108.5° | 109.5° |
| C7 | C12 | C13 | 111.9° | 109.5° |
| C7 | C12 | C11 | 110.9° | 109.3° |
| C12 | C7 | H5 | 108.0° | 109.6° |
| C7 | C12 | H14 | 108.1° | 109.5° |
| C8 | C9 | N10 | 111.0° | 109.5° |
| C9 | C8 | H6 | 108.5° | 109.5° |
| C9 | C8 | H7 | 108.5° | 109.5° |
| C8 | C9 | H8 | 109.1° | 109.4° |
| C8 | C9 | H9 | 109.1° | 109.4° |
| C16 | C17 | C24 | 125.4° | 134.6° |
| C17 | C16 | H17 | 120.5° | 120.2° |
| C17 | C24 | N23 | 103.3° | 109.4° |
| C17 | C24 | H20 | 128.4° | 125.3° |
| N23 | C24 | H20 | 128.4° | 125.3° |
| C9 | N10 | C11 | 119.7° | 111.2° |
| N10 | C9 | H8 | 109.1° | 109.5° |
| N10 | C9 | H9 | 109.1° | 109.5° |
| C9 | N10 | H10 | 106.8° | 111.0° |
| C13 | C12 | C11 | 109.6° | 109.5° |
| C13 | C12 | H14 | 108.2° | 109.5° |
| C12 | C13 | H15 | 108.6° | 109.5° |
| C12 | C13 | H16 | 108.6° | 109.5° |
| C12 | C11 | N10 | 111.1° | 109.5° |
| C12 | C11 | H12 | 109.1° | 109.5° |
| C12 | C11 | H13 | 109.0° | 109.5° |
| C11 | C12 | H14 | 108.1° | 109.5° |
| C11 | N10 | H10 | 106.8° | 110.9° |
| N10 | C11 | H12 | 109.0° | 109.4° |
| N10 | C11 | H13 | 109.1° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | F21 | 179.9° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C3 | C2 | C1 | C7 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C3 | C4 | F21 | C5 | 179.7° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H1 | 179.8° | 179.8° |
| C4 | C3 | C2 | H4 | 179.7° | 180.0° |
| F21 | C4 | C5 | C6 | 180.0° | 179.9° |
| F21 | C4 | C5 | H1 | 0.1° | 0.0° |
| F21 | C4 | C3 | H3 | 0.1° | 0.0° |
| C2 | C1 | C7 | C6 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C7 | C8 | 114.2° | 120.0° |
| C2 | C1 | C7 | C12 | 122.3° | 120.4° |
| C2 | C1 | C6 | H2 | 179.9° | 179.6° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C7 | H5 | 3.7° | 0.2° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C15 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C22 | 179.6° | 180.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.3° |
| C19 | C20 | C15 | O14 | 179.7° | 180.0° |
| C19 | C20 | C15 | C16 | 0.0° | 0.2° |
| C19 | C18 | C22 | O25 | 0.1° | 0.0° |
| C18 | C19 | C20 | C15 | 0.4° | 0.0° |
| C19 | C18 | C22 | C17 | 179.9° | 179.8° |
| C19 | C18 | C22 | N23 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C19 | C18 | C17 | C24 | 179.9° | 180.0° |
| C18 | C19 | C20 | H18 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.6° | 179.7° |
| O25 | C22 | C18 | N23 | 179.9° | 179.9° |
| O25 | C22 | C18 | C17 | 179.8° | 179.8° |
| O25 | C22 | N23 | C24 | 179.9° | 179.8° |
| C20 | C15 | O14 | C16 | 179.7° | 179.8° |
| C20 | C15 | O14 | C13 | 156.8° | 0.2° |
| C20 | C15 | C16 | C17 | 0.3° | 0.2° |
| C20 | C15 | C16 | H17 | 179.7° | 179.8° |
| C15 | C20 | C19 | H19 | 179.6° | 179.9° |
| C22 | C18 | C17 | C16 | 179.9° | 179.9° |
| C22 | C18 | C17 | C24 | 0.2° | 0.2° |
| C18 | C22 | N23 | C24 | 0.0° | 0.2° |
| C22 | C18 | C19 | H19 | 0.4° | 0.0° |
| C17 | C18 | C22 | N23 | 0.1° | 0.3° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | C24 | 179.7° | 179.6° |
| C18 | C17 | C24 | N23 | 0.2° | 0.1° |
| C18 | C17 | C16 | H17 | 179.8° | 180.0° |
| C17 | C18 | C19 | H19 | 179.6° | 179.7° |
| C18 | C17 | C24 | H20 | 179.8° | 180.0° |
| C22 | N23 | C24 | C17 | 0.1° | 0.1° |
| C22 | N23 | C24 | H20 | 179.9° | 179.8° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C1 | C7 | C8 | C12 | 123.6° | 119.9° |
| C1 | C7 | C8 | H5 | 118.2° | 120.2° |
| C1 | C7 | C12 | H5 | 118.9° | 120.2° |
| C1 | C7 | C8 | C9 | 175.6° | 177.5° |
| C1 | C7 | C12 | C13 | 60.4° | 62.5° |
| C1 | C7 | C12 | C11 | 177.0° | 177.6° |
| C7 | C1 | C6 | H2 | 0.2° | 0.1° |
| C7 | C1 | C2 | H4 | 0.1° | 0.1° |
| C1 | C7 | C8 | H6 | 55.1° | 57.6° |
| C1 | C7 | C8 | H7 | 63.8° | 62.5° |
| C1 | C7 | C12 | H14 | 58.6° | 57.6° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C7 | C8 | 65.7° | 59.7° |
| C6 | C1 | C7 | C12 | 57.8° | 59.9° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H4 | 180.0° | 179.8° |
| C6 | C1 | C7 | H5 | 176.4° | 179.9° |
| O14 | C15 | C16 | C17 | 179.4° | 180.0° |
| C15 | O14 | C13 | C12 | 166.6° | 180.0° |
| C15 | O14 | C13 | H15 | 46.1° | 59.9° |
| C15 | O14 | C13 | H16 | 72.9° | 60.1° |
| O14 | C15 | C16 | H17 | 0.6° | 0.0° |
| O14 | C15 | C20 | H18 | 0.3° | 0.1° |
| C16 | C15 | O14 | C13 | 22.9° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C24 | 179.5° | 179.7° |
| C16 | C15 | C20 | H18 | 180.0° | 179.7° |
| O14 | C13 | C12 | C7 | 36.1° | 175.0° |
| O14 | C13 | C12 | H15 | 120.5° | 120.1° |
| O14 | C13 | C12 | H16 | 120.5° | 120.0° |
| O14 | C13 | C12 | C11 | 87.3° | 65.2° |
| O14 | C13 | C12 | H14 | 155.0° | 54.9° |
| O14 | C13 | H15 | H16 | 118.5° | 120.0° |
| C8 | C7 | C12 | H5 | 118.1° | 119.9° |
| C7 | C8 | C9 | H6 | 120.6° | 120.0° |
| C7 | C8 | C9 | H7 | 120.6° | 120.0° |
| C7 | C8 | C9 | N10 | 46.7° | 59.2° |
| C8 | C7 | C12 | C13 | 176.6° | 177.6° |
| C8 | C7 | C12 | C11 | 54.0° | 57.7° |
| C7 | C8 | H6 | H7 | 118.3° | 120.1° |
| C7 | C8 | C9 | H8 | 166.9° | 179.2° |
| C7 | C8 | C9 | H9 | 73.5° | 60.8° |
| C8 | C7 | C12 | H14 | 64.4° | 62.3° |
| C12 | C7 | C8 | C9 | 52.0° | 57.7° |
| C7 | C12 | C13 | C11 | 123.4° | 119.8° |
| C7 | C12 | C13 | H14 | 118.9° | 120.1° |
| C7 | C12 | C11 | H14 | 118.3° | 120.0° |
| C7 | C12 | C11 | N10 | 51.8° | 59.2° |
| C12 | C7 | C8 | H6 | 68.5° | 62.3° |
| C12 | C7 | C8 | H7 | 172.6° | 177.6° |
| C7 | C12 | C11 | H12 | 68.4° | 179.2° |
| C7 | C12 | C11 | H13 | 172.1° | 60.8° |
| C7 | C12 | C13 | H15 | 156.6° | 64.9° |
| C7 | C12 | C13 | H16 | 84.4° | 55.0° |
| C8 | C9 | N10 | H8 | 120.2° | 120.0° |
| C8 | C9 | N10 | H9 | 120.2° | 120.0° |
| C8 | C9 | N10 | C11 | 47.7° | 61.8° |
| C9 | C8 | C7 | H5 | 66.2° | 62.3° |
| C9 | C8 | H6 | H7 | 118.3° | 120.1° |
| C8 | C9 | H8 | H9 | 119.3° | 119.9° |
| C8 | C9 | N10 | H10 | 73.8° | 62.3° |
| C16 | C17 | C24 | N23 | 179.8° | 179.7° |
| C16 | C17 | C24 | H20 | 0.1° | 0.3° |
| C17 | C24 | N23 | H20 | 180.0° | 179.9° |
| C24 | C17 | C16 | H17 | 0.6° | 0.3° |
| C9 | N10 | C11 | C12 | 50.9° | 61.7° |
| C9 | N10 | C11 | H10 | 121.4° | 124.1° |
| N10 | C9 | C8 | H6 | 73.9° | 60.7° |
| N10 | C9 | C8 | H7 | 167.2° | 179.2° |
| N10 | C9 | H8 | H9 | 119.3° | 120.0° |
| C9 | N10 | C11 | H12 | 69.4° | 178.2° |
| C9 | N10 | C11 | H13 | 171.1° | 58.2° |
| C13 | C12 | C11 | H14 | 117.7° | 120.1° |
| C13 | C12 | C11 | N10 | 175.8° | 179.1° |
| C13 | C12 | C7 | H5 | 58.5° | 57.7° |
| C13 | C12 | C11 | H12 | 55.6° | 60.9° |
| C13 | C12 | C11 | H13 | 64.0° | 59.2° |
| C12 | C13 | H15 | H16 | 118.5° | 120.0° |
| C12 | C11 | N10 | H12 | 120.3° | 120.1° |
| C12 | C11 | N10 | H13 | 120.2° | 120.0° |
| C11 | C12 | C7 | H5 | 64.1° | 62.3° |
| C12 | C11 | N10 | H10 | 70.5° | 62.4° |
| C12 | C11 | H12 | H13 | 119.2° | 120.0° |
| C11 | C12 | C13 | H15 | 33.2° | 54.9° |
| C11 | C12 | C13 | H16 | 152.2° | 174.8° |
| C11 | N10 | C9 | H8 | 167.9° | 178.3° |
| C11 | N10 | C9 | H9 | 72.5° | 58.3° |
| N10 | C11 | H12 | H13 | 119.2° | 119.9° |
| N10 | C11 | C12 | H14 | 66.5° | 60.8° |
| H1 | C5 | C6 | H2 | 0.0° | 0.1° |
| H3 | C3 | C2 | H4 | 0.3° | 0.0° |
| H5 | C7 | C8 | H6 | 173.3° | 177.7° |
| H5 | C7 | C8 | H7 | 54.4° | 57.7° |
| H5 | C7 | C12 | H14 | 177.5° | 177.8° |
| H6 | C8 | C9 | H8 | 46.4° | 59.3° |
| H6 | C8 | C9 | H9 | 165.9° | 179.2° |
| H7 | C8 | C9 | H8 | 72.5° | 60.8° |
| H7 | C8 | C9 | H9 | 47.0° | 59.1° |
| H8 | C9 | N10 | H10 | 46.5° | 57.7° |
| H9 | C9 | N10 | H10 | 166.0° | 177.7° |
| H10 | N10 | C11 | H12 | 169.2° | 57.7° |
| H10 | N10 | C11 | H13 | 49.7° | 177.7° |
| H12 | C11 | C12 | H14 | 173.3° | 59.2° |
| H13 | C11 | C12 | H14 | 53.7° | 179.3° |
| H14 | C12 | C13 | H15 | 84.5° | 175.0° |
| H14 | C12 | C13 | H16 | 34.5° | 65.1° |
| H18 | C20 | C19 | H19 | 0.4° | 0.0° |
