573
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C2 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | N6 | sing | 1.42Å | 1.44Å | |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| N6 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C9 | sing | 1.42Å | 1.43Å | |
| F26 | C25 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O17 | sing | 1.35Å | 1.36Å | Aromatic |
| N19 | C10 | sing | 1.39Å | 1.39Å | |
| N19 | C20 | sing | 1.40Å | 1.41Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.33Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N13 | doub | 1.32Å | 1.32Å | Aromatic |
| F18 | C15 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | I27 | sing | 2.09Å | 2.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| O28 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C2 | C1 | 110.2° | 109.4° |
| O28 | C2 | C4 | 104.3° | 109.5° |
| O28 | C2 | H4 | 112.0° | 109.5° |
| C2 | O28 | H14 | 109.5° | 114.0° |
| C1 | C2 | C4 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 110.2° | 109.5° |
| C2 | C4 | O5 | 109.6° | 109.5° |
| C4 | C2 | H4 | 110.5° | 109.5° |
| C2 | C4 | H5 | 109.4° | 109.5° |
| C2 | C4 | H6 | 109.4° | 109.5° |
| C4 | O5 | N6 | 118.7° | 114.0° |
| O5 | C4 | H5 | 109.4° | 109.4° |
| O5 | C4 | H6 | 109.5° | 109.5° |
| O5 | N6 | C7 | 125.5° | 120.0° |
| O5 | N6 | H7 | 117.2° | 120.0° |
| O8 | C7 | N6 | 121.4° | 119.9° |
| O8 | C7 | C9 | 119.3° | 120.1° |
| N6 | C7 | C9 | 119.4° | 120.0° |
| C7 | N6 | H7 | 117.3° | 120.0° |
| C7 | C9 | C10 | 125.4° | 125.3° |
| C7 | C9 | O17 | 124.8° | 125.4° |
| F26 | C25 | C20 | 119.3° | 120.1° |
| F26 | C25 | C24 | 119.9° | 120.1° |
| C10 | C9 | O17 | 109.8° | 109.3° |
| C9 | C10 | N19 | 126.2° | 127.1° |
| C9 | C10 | C11 | 105.4° | 105.7° |
| C9 | O17 | C16 | 110.1° | 111.1° |
| C10 | N19 | C20 | 123.4° | 120.0° |
| N19 | C10 | C11 | 128.4° | 127.1° |
| C10 | N19 | H10 | 118.3° | 120.0° |
| N19 | C20 | C25 | 119.3° | 120.1° |
| N19 | C20 | C21 | 122.0° | 120.1° |
| C20 | N19 | H10 | 118.3° | 120.0° |
| C10 | C11 | C16 | 105.2° | 105.8° |
| C10 | C11 | C12 | 135.7° | 134.8° |
| O17 | C16 | C11 | 109.5° | 108.1° |
| O17 | C16 | C15 | 132.1° | 134.0° |
| C20 | C25 | C24 | 120.8° | 119.9° |
| C25 | C20 | C21 | 118.6° | 119.8° |
| C25 | C24 | C23 | 120.4° | 120.1° |
| C25 | C24 | H13 | 119.8° | 119.9° |
| C16 | C11 | C12 | 119.0° | 119.4° |
| C11 | C16 | C15 | 118.4° | 117.9° |
| C11 | C12 | N13 | 120.4° | 120.1° |
| C11 | C12 | H8 | 119.8° | 120.0° |
| C16 | C15 | F18 | 118.1° | 120.5° |
| C16 | C15 | C14 | 119.0° | 119.0° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | H11 | 119.7° | 120.0° |
| C12 | N13 | C14 | 121.9° | 122.1° |
| N13 | C12 | H8 | 119.8° | 119.9° |
| F18 | C15 | C14 | 122.9° | 120.5° |
| C15 | C14 | N13 | 121.3° | 121.5° |
| C15 | C14 | H9 | 119.4° | 119.3° |
| C24 | C23 | C22 | 119.0° | 120.2° |
| C24 | C23 | I27 | 120.4° | 119.9° |
| C23 | C24 | H13 | 119.8° | 120.0° |
| N13 | C14 | H9 | 119.3° | 119.2° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | H11 | 119.7° | 120.0° |
| C21 | C22 | H12 | 119.8° | 120.0° |
| C22 | C23 | I27 | 120.5° | 119.9° |
| C23 | C22 | H12 | 119.7° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C2 | C1 | C4 | 114.2° | 120.0° |
| O28 | C2 | C1 | H4 | 124.1° | 120.0° |
| O28 | C2 | C4 | H4 | 120.5° | 120.0° |
| O28 | C2 | C4 | O5 | 162.7° | 65.0° |
| O28 | C2 | C1 | H1 | 180.0° | 180.0° |
| O28 | C2 | C1 | H2 | 60.0° | 60.0° |
| O28 | C2 | C1 | H3 | 60.0° | 60.0° |
| O28 | C2 | C4 | H5 | 77.3° | 55.0° |
| O28 | C2 | C4 | H6 | 42.6° | 175.0° |
| C1 | C2 | C4 | H4 | 121.5° | 120.0° |
| C1 | C2 | C4 | O5 | 79.4° | 55.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C4 | H5 | 40.6° | 175.0° |
| C1 | C2 | C4 | H6 | 160.6° | 65.0° |
| C1 | C2 | O28 | H14 | 180.0° | 60.0° |
| C2 | C4 | O5 | H5 | 120.0° | 120.0° |
| C2 | C4 | O5 | H6 | 120.0° | 120.0° |
| C2 | C4 | O5 | N6 | 71.1° | 180.0° |
| C4 | C2 | C1 | H1 | 65.8° | 60.0° |
| C4 | C2 | C1 | H2 | 174.2° | 180.0° |
| C4 | C2 | C1 | H3 | 54.2° | 60.0° |
| C2 | C4 | H5 | H6 | 119.9° | 120.0° |
| C4 | C2 | O28 | H14 | 62.6° | 180.0° |
| C4 | O5 | N6 | C7 | 59.9° | 180.0° |
| O5 | C4 | C2 | H4 | 42.1° | 175.0° |
| O5 | C4 | H5 | H6 | 119.9° | 120.0° |
| C4 | O5 | N6 | H7 | 120.0° | 0.0° |
| O5 | N6 | C7 | O8 | 2.5° | 0.0° |
| O5 | N6 | C7 | H7 | 180.0° | 180.0° |
| O5 | N6 | C7 | C9 | 177.5° | 180.0° |
| N6 | O5 | C4 | H5 | 168.8° | 60.0° |
| N6 | O5 | C4 | H6 | 48.9° | 60.0° |
| O8 | C7 | N6 | C9 | 180.0° | 180.0° |
| O8 | C7 | C9 | C10 | 2.5° | 5.2° |
| O8 | C7 | C9 | O17 | 177.9° | 174.5° |
| O8 | C7 | N6 | H7 | 177.5° | 180.0° |
| N6 | C7 | C9 | C10 | 177.5° | 174.8° |
| N6 | C7 | C9 | O17 | 2.1° | 5.5° |
| C7 | C9 | C10 | O17 | 179.6° | 179.8° |
| C7 | C9 | C10 | N19 | 0.4° | 0.0° |
| C7 | C9 | C10 | C11 | 179.4° | 180.0° |
| C7 | C9 | O17 | C16 | 178.4° | 179.8° |
| C9 | C7 | N6 | H7 | 2.5° | 0.0° |
| F26 | C25 | C20 | N19 | 1.2° | 0.0° |
| F26 | C25 | C20 | C24 | 179.8° | 179.7° |
| F26 | C25 | C20 | C21 | 179.8° | 179.7° |
| F26 | C25 | C24 | C23 | 179.3° | 179.7° |
| F26 | C25 | C24 | H13 | 0.6° | 0.1° |
| C9 | C10 | N19 | C11 | 179.7° | 180.0° |
| C9 | C10 | N19 | C20 | 121.6° | 85.0° |
| C10 | C9 | O17 | C16 | 2.0° | 0.4° |
| C9 | C10 | C11 | C16 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| C9 | C10 | N19 | H10 | 58.4° | 94.9° |
| O17 | C9 | C10 | N19 | 179.3° | 179.8° |
| O17 | C9 | C10 | C11 | 1.0° | 0.2° |
| C9 | O17 | C16 | C11 | 2.1° | 0.4° |
| C9 | O17 | C16 | C15 | 178.1° | 179.9° |
| C10 | N19 | C20 | H10 | 180.0° | 179.9° |
| C10 | N19 | C20 | C25 | 170.3° | 174.2° |
| N19 | C10 | C11 | C16 | 179.5° | 180.0° |
| N19 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | N19 | C20 | C21 | 10.7° | 5.4° |
| C20 | N19 | C10 | C11 | 58.7° | 95.0° |
| N19 | C20 | C25 | C21 | 179.0° | 179.6° |
| N19 | C20 | C25 | C24 | 179.0° | 179.7° |
| N19 | C20 | C21 | C22 | 179.3° | 180.0° |
| N19 | C20 | C21 | H11 | 0.7° | 0.1° |
| C10 | C11 | C16 | O17 | 1.5° | 0.3° |
| C10 | C11 | C16 | C12 | 179.0° | 180.0° |
| C10 | C11 | C16 | C15 | 178.7° | 180.0° |
| C10 | C11 | C12 | N13 | 179.0° | 180.0° |
| C10 | C11 | C12 | H8 | 1.0° | 0.0° |
| C11 | C10 | N19 | H10 | 121.3° | 85.1° |
| O17 | C16 | C11 | C15 | 179.8° | 179.8° |
| O17 | C16 | C11 | C12 | 179.5° | 179.7° |
| O17 | C16 | C15 | F18 | 0.7° | 0.3° |
| O17 | C16 | C15 | C14 | 179.0° | 179.7° |
| C20 | C25 | C24 | C23 | 0.4° | 0.6° |
| C25 | C20 | C21 | C22 | 0.4° | 0.4° |
| C25 | C20 | N19 | H10 | 9.7° | 5.9° |
| C25 | C20 | C21 | H11 | 179.6° | 179.7° |
| C20 | C25 | C24 | H13 | 179.6° | 179.6° |
| C24 | C25 | C20 | C21 | 0.0° | 0.6° |
| C25 | C24 | C23 | H13 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.5° | 0.4° |
| C25 | C24 | C23 | I27 | 179.3° | 179.7° |
| C16 | C11 | C12 | N13 | 0.3° | 0.0° |
| C11 | C16 | C15 | F18 | 179.5° | 180.0° |
| C11 | C16 | C15 | C14 | 0.8° | 0.0° |
| C16 | C11 | C12 | H8 | 179.6° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.0° |
| C11 | C12 | N13 | H8 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.6° | 0.0° |
| C16 | C15 | F18 | C14 | 179.7° | 180.0° |
| C16 | C15 | C14 | N13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H9 | 179.4° | 180.0° |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C21 | C20 | N19 | H10 | 169.3° | 174.5° |
| C20 | C21 | C22 | H12 | 179.7° | 179.9° |
| C12 | N13 | C14 | C15 | 0.1° | 0.0° |
| C12 | N13 | C14 | H9 | 179.9° | 180.0° |
| F18 | C15 | C14 | N13 | 179.7° | 180.0° |
| F18 | C15 | C14 | H9 | 0.3° | 0.0° |
| C15 | C14 | N13 | H9 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.1° |
| C24 | C23 | C22 | I27 | 179.9° | 179.9° |
| C24 | C23 | C22 | H12 | 179.8° | 179.9° |
| C14 | N13 | C12 | H8 | 179.4° | 180.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | I27 | 179.7° | 180.0° |
| C23 | C22 | C21 | H11 | 179.7° | 180.0° |
| C22 | C23 | C24 | H13 | 179.5° | 179.9° |
| I27 | C23 | C22 | H12 | 0.3° | 0.0° |
| I27 | C23 | C24 | H13 | 0.6° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 55.9° | 60.0° |
| H2 | C1 | C2 | H4 | 64.1° | 60.0° |
| H3 | C1 | C2 | H4 | 175.9° | 180.0° |
| H4 | C2 | C4 | H5 | 162.1° | 65.0° |
| H4 | C2 | C4 | H6 | 77.9° | 55.0° |
| H4 | C2 | O28 | H14 | 56.9° | 60.0° |
| H11 | C21 | C22 | H12 | 0.3° | 0.0° |
