623
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | F1 | sing | 1.35Å | 1.32Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.49Å | |
| C3 | F3 | sing | 1.35Å | 1.32Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.33Å | |
| N5 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | O2 | sing | 1.36Å | 1.36Å | |
| C7 | H51 | sing | 1.09Å | 1.10Å | |
| C7 | H52 | sing | 1.09Å | 1.10Å | |
| C7 | H53 | sing | 1.09Å | 1.10Å | |
| O1 | C11 | sing | 1.36Å | 1.35Å | |
| O2 | C21 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C27 | sing | 1.48Å | 1.41Å | |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | N21 | doub | 1.30Å | 1.31Å | |
| C27 | N22 | sing | 1.38Å | 1.30Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.41Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | N11 | doub | 1.30Å | 1.34Å | |
| C17 | N12 | sing | 1.38Å | 1.33Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 123.3° | 120.4° |
| F1 | C1 | C6 | 118.2° | 120.4° |
| C2 | C1 | C6 | 118.5° | 119.2° |
| C1 | C2 | C3 | 117.9° | 118.5° |
| C1 | C2 | C7 | 119.2° | 120.8° |
| C1 | C6 | N5 | 123.2° | 120.7° |
| C1 | C6 | O2 | 116.8° | 119.6° |
| C3 | C2 | C7 | 122.9° | 120.7° |
| C2 | C3 | F3 | 120.8° | 120.4° |
| C2 | C3 | C4 | 120.2° | 119.2° |
| C2 | C7 | H51 | 109.5° | 109.4° |
| C2 | C7 | H52 | 109.5° | 109.5° |
| C2 | C7 | H53 | 109.5° | 109.4° |
| F3 | C3 | C4 | 118.9° | 120.4° |
| C3 | C4 | N5 | 120.5° | 120.7° |
| C3 | C4 | O1 | 120.6° | 119.6° |
| N5 | C4 | O1 | 118.8° | 119.7° |
| C4 | N5 | C6 | 119.7° | 121.6° |
| C4 | N5 | HN5 | 120.2° | 119.2° |
| C4 | O1 | C11 | 137.3° | 118.0° |
| C6 | N5 | HN5 | 120.1° | 119.2° |
| N5 | C6 | O2 | 120.0° | 119.6° |
| C6 | O2 | C21 | 119.2° | 118.0° |
| H51 | C7 | H52 | 109.5° | 109.5° |
| H51 | C7 | H53 | 109.4° | 109.5° |
| H52 | C7 | H53 | 109.5° | 109.5° |
| O1 | C11 | C12 | 117.1° | 120.0° |
| O1 | C11 | C16 | 123.9° | 120.0° |
| O2 | C21 | C22 | 113.2° | 120.0° |
| O2 | C21 | C26 | 126.5° | 120.0° |
| C22 | C21 | C26 | 120.2° | 120.0° |
| C21 | C22 | C23 | 119.9° | 119.8° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C21 | C26 | C25 | 121.1° | 120.3° |
| C21 | C26 | H26 | 119.4° | 119.8° |
| C23 | C22 | H22 | 120.0° | 120.2° |
| C22 | C23 | C24 | 120.2° | 119.9° |
| C22 | C23 | C27 | 117.8° | 120.1° |
| C24 | C23 | C27 | 121.9° | 120.1° |
| C23 | C24 | C25 | 120.3° | 119.9° |
| C23 | C24 | H24 | 119.9° | 120.1° |
| C23 | C27 | N21 | 122.9° | 120.0° |
| C23 | C27 | N22 | 124.5° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 118.2° | 120.2° |
| C24 | C25 | H25 | 120.9° | 119.9° |
| C26 | C25 | H25 | 120.9° | 119.9° |
| C25 | C26 | H26 | 119.5° | 119.9° |
| N21 | C27 | N22 | 112.3° | 120.0° |
| C27 | N21 | H21 | 110.4° | 120.0° |
| C27 | N22 | H221 | 110.5° | 120.0° |
| C27 | N22 | H222 | 124.7° | 120.0° |
| H221 | N22 | H222 | 124.8° | 120.0° |
| C12 | C11 | C16 | 118.8° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C11 | C16 | C15 | 121.9° | 119.8° |
| C11 | C16 | H16 | 119.1° | 120.1° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C15 | C14 | H14 | 119.5° | 120.0° |
| C14 | C15 | C16 | 117.5° | 119.8° |
| C14 | C15 | C17 | 120.8° | 120.1° |
| C16 | C15 | C17 | 121.6° | 120.1° |
| C15 | C16 | H16 | 119.1° | 120.1° |
| C15 | C17 | N11 | 125.7° | 120.0° |
| C15 | C17 | N12 | 122.7° | 120.0° |
| N11 | C17 | N12 | 111.7° | 120.0° |
| C17 | N11 | HN11 | 110.5° | 120.0° |
| C17 | N12 | H121 | 110.5° | 120.0° |
| C17 | N12 | H122 | 124.7° | 120.0° |
| H121 | N12 | H122 | 124.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 179.4° | 179.7° |
| F1 | C1 | C2 | C3 | 179.7° | 180.0° |
| F1 | C1 | C2 | C7 | 0.0° | 0.1° |
| F1 | C1 | C6 | N5 | 179.9° | 179.7° |
| F1 | C1 | C6 | O2 | 1.6° | 0.1° |
| C1 | C2 | C3 | C7 | 179.7° | 179.9° |
| C1 | C2 | C3 | F3 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | N5 | 0.4° | 0.6° |
| C2 | C1 | C6 | O2 | 179.0° | 179.7° |
| C1 | C2 | C7 | H51 | 72.4° | 90.0° |
| C1 | C2 | C7 | H52 | 167.6° | 150.0° |
| C1 | C2 | C7 | H53 | 47.5° | 29.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | C7 | 179.4° | 179.8° |
| C1 | C6 | N5 | C4 | 0.0° | 0.6° |
| C1 | C6 | N5 | O2 | 178.5° | 179.7° |
| C1 | C6 | N5 | HN5 | 180.0° | 179.7° |
| C1 | C6 | O2 | C21 | 154.4° | 129.9° |
| C2 | C3 | F3 | C4 | 179.5° | 179.9° |
| C2 | C3 | C4 | N5 | 0.5° | 0.0° |
| C2 | C3 | C4 | O1 | 179.3° | 179.9° |
| C3 | C2 | C7 | H51 | 107.9° | 90.1° |
| C3 | C2 | C7 | H52 | 12.1° | 29.9° |
| C3 | C2 | C7 | H53 | 132.2° | 150.0° |
| C7 | C2 | C3 | F3 | 0.7° | 0.1° |
| C7 | C2 | C3 | C4 | 179.8° | 179.9° |
| C2 | C7 | H51 | H52 | 120.0° | 120.0° |
| C2 | C7 | H51 | H53 | 120.0° | 119.9° |
| C2 | C7 | H52 | H53 | 120.0° | 120.0° |
| F3 | C3 | C4 | N5 | 180.0° | 180.0° |
| F3 | C3 | C4 | O1 | 1.2° | 0.0° |
| C3 | C4 | N5 | O1 | 178.8° | 180.0° |
| C3 | C4 | N5 | C6 | 0.4° | 0.3° |
| C3 | C4 | N5 | HN5 | 179.6° | 180.0° |
| C3 | C4 | O1 | C11 | 14.9° | 140.2° |
| C4 | N5 | C6 | HN5 | 180.0° | 179.7° |
| C4 | N5 | C6 | O2 | 178.5° | 179.7° |
| N5 | C4 | O1 | C11 | 166.4° | 39.8° |
| O1 | C4 | N5 | C6 | 179.2° | 179.7° |
| O1 | C4 | N5 | HN5 | 0.8° | 0.1° |
| C4 | O1 | C11 | C12 | 40.7° | 5.8° |
| C4 | O1 | C11 | C16 | 142.7° | 174.5° |
| N5 | C6 | O2 | C21 | 24.2° | 50.4° |
| HN5 | N5 | C6 | O2 | 1.5° | 0.1° |
| C6 | O2 | C21 | C22 | 116.2° | 174.7° |
| C6 | O2 | C21 | C26 | 61.2° | 5.6° |
| H51 | C7 | H52 | H53 | 120.0° | 120.0° |
| O1 | C11 | C12 | C16 | 176.8° | 179.7° |
| O1 | C11 | C12 | C13 | 178.3° | 180.0° |
| O1 | C11 | C12 | H12 | 1.7° | 0.0° |
| O1 | C11 | C16 | C15 | 177.9° | 179.7° |
| O1 | C11 | C16 | H16 | 2.1° | 0.0° |
| O2 | C21 | C22 | C26 | 177.5° | 179.7° |
| O2 | C21 | C22 | C23 | 180.0° | 180.0° |
| O2 | C21 | C22 | H22 | 0.0° | 0.1° |
| O2 | C21 | C26 | C25 | 179.8° | 179.8° |
| O2 | C21 | C26 | H26 | 0.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.3° | 0.0° |
| C21 | C22 | C23 | C27 | 178.2° | 180.0° |
| C22 | C21 | C26 | C25 | 2.6° | 0.5° |
| C22 | C21 | C26 | H26 | 177.4° | 179.7° |
| C26 | C21 | C22 | C23 | 2.5° | 0.3° |
| C26 | C21 | C22 | H22 | 177.6° | 179.8° |
| C21 | C26 | C25 | C24 | 1.6° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C21 | C26 | C25 | H25 | 178.4° | 179.8° |
| C22 | C23 | C24 | C27 | 176.8° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C22 | C23 | C27 | N21 | 6.5° | 0.0° |
| C22 | C23 | C27 | N22 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 178.7° | 179.9° |
| H22 | C22 | C23 | C27 | 1.8° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.2° |
| C23 | C24 | C25 | H25 | 179.6° | 180.0° |
| C24 | C23 | C27 | N21 | 176.7° | 179.9° |
| C24 | C23 | C27 | N22 | 3.3° | 0.1° |
| C27 | C23 | C24 | C25 | 177.1° | 180.0° |
| C27 | C23 | C24 | H24 | 2.9° | 0.0° |
| C23 | C27 | N21 | N22 | 174.1° | 180.0° |
| C23 | C27 | N21 | H21 | 180.0° | 180.0° |
| C23 | C27 | N22 | H221 | 3.8° | 0.0° |
| C23 | C27 | N22 | H222 | 176.2° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 178.4° | 179.7° |
| H24 | C24 | C25 | C26 | 179.6° | 179.8° |
| H24 | C24 | C25 | H25 | 0.4° | 0.0° |
| H25 | C25 | C26 | H26 | 1.6° | 0.0° |
| N21 | C27 | N22 | H221 | 177.7° | 180.0° |
| N21 | C27 | N22 | H222 | 2.3° | 0.0° |
| N22 | C27 | N21 | H21 | 5.9° | 0.0° |
| C27 | N22 | H221 | H222 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C11 | C12 | C13 | H13 | 179.2° | 180.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.6° |
| C12 | C11 | C16 | H16 | 178.7° | 179.7° |
| C16 | C11 | C12 | C13 | 1.4° | 0.3° |
| C16 | C11 | C12 | H12 | 178.5° | 179.7° |
| C11 | C16 | C15 | C14 | 0.5° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| H12 | C12 | C13 | C14 | 179.2° | 180.0° |
| H12 | C12 | C13 | H13 | 0.8° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | C17 | 179.3° | 180.0° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| C14 | C15 | C16 | C17 | 179.4° | 179.8° |
| C14 | C15 | C16 | H16 | 179.5° | 179.8° |
| C14 | C15 | C17 | N11 | 1.6° | 180.0° |
| C14 | C15 | C17 | N12 | 179.8° | 0.0° |
| H14 | C14 | C15 | C16 | 179.9° | 179.7° |
| H14 | C14 | C15 | C17 | 0.7° | 0.1° |
| C16 | C15 | C17 | N11 | 179.0° | 0.2° |
| C16 | C15 | C17 | N12 | 0.4° | 179.8° |
| C17 | C15 | C16 | H16 | 0.1° | 0.0° |
| C15 | C17 | N11 | N12 | 178.7° | 180.0° |
| C15 | C17 | N11 | HN11 | 180.0° | 180.0° |
| C15 | C17 | N12 | H121 | 0.7° | 0.0° |
| C15 | C17 | N12 | H122 | 179.2° | 180.0° |
| N11 | C17 | N12 | H121 | 179.5° | 180.0° |
| N11 | C17 | N12 | H122 | 0.5° | 0.0° |
| N12 | C17 | N11 | HN11 | 1.3° | 0.0° |
| C17 | N12 | H121 | H122 | 180.0° | 180.0° |
