9GJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C19 | sing | 1.40Å | 1.35Å | |
| O4 | C19 | sing | 1.43Å | 1.41Å | |
| O4 | C8 | sing | 1.36Å | 1.38Å | |
| F3 | C19 | sing | 1.40Å | 1.35Å | |
| C19 | F2 | sing | 1.40Å | 1.35Å | |
| C2 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | O5 | sing | 1.43Å | 1.42Å | |
| C10 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O5 | C17 | sing | 1.43Å | 1.42Å | |
| C6 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | N4 | sing | 1.47Å | 1.43Å | |
| N4 | C13 | sing | 1.35Å | 1.37Å | |
| O2 | C13 | doub | 1.22Å | 1.22Å | |
| C13 | N3 | sing | 1.35Å | 1.39Å | |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C11 | sing | 1.40Å | 1.42Å | |
| N3 | C14 | sing | 1.47Å | 1.45Å | |
| C11 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| O3 | C9 | sing | 1.36Å | 1.39Å | |
| O3 | C15 | sing | 1.43Å | 1.42Å | |
| C9 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.50Å | |
| C7 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C12 | sing | 1.35Å | 1.37Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C19 | O4 | 106.1° | 109.5° |
| F4 | C19 | F3 | 112.2° | 109.4° |
| F4 | C19 | F2 | 105.9° | 109.5° |
| C19 | O4 | C8 | 113.8° | 117.0° |
| O4 | C19 | F3 | 108.1° | 109.5° |
| O4 | C19 | F2 | 114.5° | 109.5° |
| O4 | C8 | C2 | 119.6° | 120.1° |
| O4 | C8 | C10 | 120.0° | 120.0° |
| F3 | C19 | F2 | 110.1° | 109.5° |
| C8 | C2 | C1 | 119.1° | 119.9° |
| C2 | C8 | C10 | 120.4° | 119.9° |
| C8 | C2 | H9 | 120.4° | 120.0° |
| C2 | C1 | C6 | 120.9° | 120.1° |
| C2 | C1 | H8 | 119.5° | 119.9° |
| C1 | C2 | H9 | 120.4° | 120.0° |
| C8 | C10 | F1 | 119.7° | 120.1° |
| C8 | C10 | C3 | 120.5° | 119.9° |
| C1 | C6 | C3 | 119.4° | 120.1° |
| C1 | C6 | C18 | 118.2° | 119.9° |
| C6 | C1 | H8 | 119.6° | 120.0° |
| C16 | O5 | C17 | 109.8° | 114.0° |
| O5 | C16 | H13 | 109.5° | 109.5° |
| O5 | C16 | H14 | 109.5° | 109.5° |
| O5 | C16 | H15 | 109.5° | 109.5° |
| F1 | C10 | C3 | 119.8° | 120.0° |
| C10 | C3 | C6 | 119.6° | 120.0° |
| C10 | C3 | H10 | 120.2° | 120.0° |
| O5 | C17 | C18 | 109.8° | 109.5° |
| O5 | C17 | H6 | 109.4° | 109.5° |
| O5 | C17 | H7 | 109.4° | 109.4° |
| C3 | C6 | C18 | 122.4° | 119.9° |
| C6 | C3 | H10 | 120.2° | 120.0° |
| C6 | C18 | C17 | 110.8° | 109.4° |
| C6 | C18 | N4 | 112.6° | 109.4° |
| C6 | C18 | H16 | 108.4° | 109.5° |
| C17 | C18 | N4 | 107.7° | 109.5° |
| C18 | C17 | H6 | 109.4° | 109.5° |
| C18 | C17 | H7 | 109.4° | 109.5° |
| C17 | C18 | H16 | 108.1° | 109.5° |
| C18 | N4 | C13 | 121.1° | 120.0° |
| N4 | C18 | H16 | 109.2° | 109.5° |
| C18 | N4 | H18 | 119.4° | 120.0° |
| N4 | C13 | O2 | 120.5° | 120.0° |
| N4 | C13 | N3 | 116.4° | 120.0° |
| C13 | N4 | H18 | 119.5° | 120.0° |
| O2 | C13 | N3 | 123.1° | 120.0° |
| C13 | N3 | C11 | 124.0° | 121.0° |
| C13 | N3 | C14 | 116.9° | 121.0° |
| C5 | N1 | C11 | 120.3° | 121.5° |
| N1 | C5 | C9 | 122.7° | 121.1° |
| N1 | C5 | H2 | 118.6° | 119.5° |
| N1 | C11 | N3 | 121.8° | 120.9° |
| N1 | C11 | C7 | 119.6° | 120.8° |
| C5 | C9 | O3 | 117.1° | 120.4° |
| C5 | C9 | C4 | 117.4° | 119.3° |
| C9 | C5 | H2 | 118.7° | 119.5° |
| C11 | N3 | C14 | 117.4° | 118.0° |
| N3 | C11 | C7 | 118.6° | 118.3° |
| N3 | C14 | C12 | 120.9° | 109.1° |
| N3 | C14 | H11 | 106.6° | 109.5° |
| N3 | C14 | H12 | 106.6° | 109.6° |
| C11 | C7 | C4 | 120.3° | 119.1° |
| C11 | C7 | N2 | 121.7° | 119.9° |
| C9 | O3 | C15 | 112.5° | 117.0° |
| O3 | C9 | C4 | 125.5° | 120.3° |
| O3 | C15 | H3 | 109.5° | 109.4° |
| O3 | C15 | H4 | 109.5° | 109.5° |
| O3 | C15 | H5 | 109.4° | 109.5° |
| C9 | C4 | C7 | 119.6° | 118.2° |
| C9 | C4 | H1 | 120.2° | 121.0° |
| C14 | C12 | N2 | 113.3° | 120.6° |
| C14 | C12 | O1 | 122.0° | 119.7° |
| C12 | C14 | H11 | 106.6° | 109.5° |
| C12 | C14 | H12 | 106.5° | 109.5° |
| C4 | C7 | N2 | 117.9° | 121.0° |
| C7 | C4 | H1 | 120.2° | 120.8° |
| C7 | N2 | C12 | 124.6° | 120.6° |
| C7 | N2 | H17 | 117.7° | 119.6° |
| N2 | C12 | O1 | 124.7° | 119.7° |
| C12 | N2 | H17 | 117.7° | 119.7° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.6° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C19 | O4 | F3 | 120.5° | 120.0° |
| F4 | C19 | O4 | F2 | 116.4° | 120.0° |
| F4 | C19 | O4 | C8 | 169.2° | 60.0° |
| F4 | C19 | F3 | F2 | 117.6° | 120.0° |
| O4 | C19 | F3 | F2 | 125.7° | 120.0° |
| C19 | O4 | C8 | C2 | 93.7° | 0.4° |
| C19 | O4 | C8 | C10 | 88.6° | 180.0° |
| C8 | O4 | C19 | F3 | 70.3° | 180.0° |
| C8 | O4 | C19 | F2 | 52.8° | 60.0° |
| O4 | C8 | C2 | C10 | 177.6° | 179.5° |
| O4 | C8 | C2 | C1 | 178.1° | 179.8° |
| O4 | C8 | C10 | F1 | 1.5° | 0.5° |
| O4 | C8 | C10 | C3 | 178.4° | 180.0° |
| O4 | C8 | C2 | H9 | 1.9° | 0.3° |
| C8 | C2 | C1 | H9 | 180.0° | 179.9° |
| C8 | C2 | C1 | C6 | 0.3° | 0.0° |
| C2 | C8 | C10 | F1 | 179.1° | 180.0° |
| C2 | C8 | C10 | C3 | 0.8° | 0.5° |
| C8 | C2 | C1 | H8 | 179.7° | 180.0° |
| C1 | C2 | C8 | C10 | 0.5° | 0.3° |
| C2 | C1 | C6 | H8 | 180.0° | 180.0° |
| C2 | C1 | C6 | C3 | 0.4° | 0.0° |
| C2 | C1 | C6 | C18 | 179.6° | 179.8° |
| C8 | C10 | F1 | C3 | 179.9° | 179.5° |
| C8 | C10 | C3 | C6 | 0.9° | 0.4° |
| C10 | C8 | C2 | H9 | 179.5° | 179.8° |
| C8 | C10 | C3 | H10 | 179.1° | 179.5° |
| C1 | C6 | C3 | C10 | 0.7° | 0.2° |
| C1 | C6 | C3 | C18 | 180.0° | 179.8° |
| C1 | C6 | C18 | C17 | 71.0° | 79.7° |
| C1 | C6 | C18 | N4 | 168.3° | 40.3° |
| C6 | C1 | C2 | H9 | 179.7° | 179.9° |
| C1 | C6 | C3 | H10 | 179.3° | 179.8° |
| C1 | C6 | C18 | H16 | 47.4° | 160.2° |
| C16 | O5 | C17 | C18 | 177.1° | 180.0° |
| C16 | O5 | C17 | H6 | 62.8° | 60.0° |
| C16 | O5 | C17 | H7 | 57.1° | 60.0° |
| O5 | C16 | H13 | H14 | 120.0° | 120.0° |
| O5 | C16 | H13 | H15 | 120.0° | 120.0° |
| O5 | C16 | H14 | H15 | 120.0° | 120.0° |
| F1 | C10 | C3 | C6 | 179.1° | 179.9° |
| F1 | C10 | C3 | H10 | 0.9° | 0.0° |
| C10 | C3 | C6 | H10 | 180.0° | 180.0° |
| C10 | C3 | C6 | C18 | 179.3° | 180.0° |
| O5 | C17 | C18 | C6 | 60.1° | 55.0° |
| O5 | C17 | C18 | H6 | 120.1° | 120.0° |
| O5 | C17 | C18 | H7 | 120.1° | 120.0° |
| O5 | C17 | C18 | N4 | 63.4° | 65.0° |
| O5 | C17 | H6 | H7 | 119.8° | 119.9° |
| C17 | O5 | C16 | H13 | 180.0° | 180.0° |
| C17 | O5 | C16 | H14 | 60.0° | 60.0° |
| C17 | O5 | C16 | H15 | 60.0° | 60.0° |
| O5 | C17 | C18 | H16 | 178.7° | 175.0° |
| C3 | C6 | C18 | C17 | 108.9° | 100.1° |
| C3 | C6 | C18 | N4 | 11.8° | 140.0° |
| C3 | C6 | C1 | H8 | 179.6° | 180.0° |
| C3 | C6 | C18 | H16 | 132.6° | 20.0° |
| C6 | C18 | C17 | N4 | 123.5° | 120.0° |
| C6 | C18 | C17 | H16 | 118.6° | 120.0° |
| C6 | C18 | N4 | H16 | 120.4° | 120.0° |
| C6 | C18 | N4 | C13 | 109.1° | 155.0° |
| C6 | C18 | C17 | H6 | 59.9° | 175.0° |
| C6 | C18 | C17 | H7 | 179.8° | 65.0° |
| C18 | C6 | C1 | H8 | 0.4° | 0.3° |
| C18 | C6 | C3 | H10 | 0.7° | 0.0° |
| C6 | C18 | N4 | H18 | 70.9° | 25.0° |
| C17 | C18 | N4 | H16 | 117.2° | 120.0° |
| C17 | C18 | N4 | C13 | 128.5° | 85.0° |
| C18 | C17 | H6 | H7 | 119.8° | 120.0° |
| C17 | C18 | N4 | H18 | 51.6° | 94.9° |
| C18 | N4 | C13 | H18 | 180.0° | 180.0° |
| C18 | N4 | C13 | O2 | 8.5° | 5.0° |
| C18 | N4 | C13 | N3 | 171.6° | 175.1° |
| N4 | C18 | C17 | H6 | 176.5° | 55.0° |
| N4 | C18 | C17 | H7 | 56.7° | 175.0° |
| N4 | C13 | O2 | N3 | 179.9° | 179.9° |
| N4 | C13 | N3 | C11 | 21.3° | 174.7° |
| N4 | C13 | N3 | C14 | 174.0° | 5.2° |
| C13 | N4 | C18 | H16 | 11.3° | 35.0° |
| O2 | C13 | N3 | C11 | 158.6° | 5.3° |
| O2 | C13 | N3 | C14 | 6.1° | 174.7° |
| O2 | C13 | N4 | H18 | 171.5° | 175.0° |
| C13 | N3 | C11 | N1 | 0.7° | 29.7° |
| C13 | N3 | C11 | C14 | 164.7° | 180.0° |
| C13 | N3 | C11 | C7 | 179.9° | 150.5° |
| C13 | N3 | C14 | C12 | 173.3° | 137.7° |
| C13 | N3 | C14 | H11 | 65.2° | 17.8° |
| C13 | N3 | C14 | H12 | 51.7° | 102.4° |
| N3 | C13 | N4 | H18 | 8.4° | 5.0° |
| N1 | C5 | C9 | H2 | 180.0° | 180.0° |
| C5 | N1 | C11 | N3 | 179.8° | 179.6° |
| C5 | N1 | C11 | C7 | 0.5° | 0.2° |
| N1 | C5 | C9 | O3 | 179.6° | 179.9° |
| N1 | C5 | C9 | C4 | 0.1° | 0.1° |
| C11 | N1 | C5 | C9 | 0.4° | 0.0° |
| N1 | C11 | N3 | C7 | 179.4° | 179.8° |
| N1 | C11 | N3 | C14 | 165.4° | 150.3° |
| N1 | C11 | C7 | C4 | 0.2° | 0.2° |
| N1 | C11 | C7 | N2 | 178.8° | 179.6° |
| C11 | N1 | C5 | H2 | 179.6° | 180.0° |
| C5 | C9 | O3 | C4 | 179.5° | 180.0° |
| C5 | C9 | O3 | C15 | 156.2° | 0.0° |
| C5 | C9 | C4 | C7 | 0.1° | 0.1° |
| C5 | C9 | C4 | H1 | 179.9° | 180.0° |
| C11 | N3 | C14 | C12 | 20.9° | 42.3° |
| N3 | C11 | C7 | C4 | 179.6° | 179.6° |
| N3 | C11 | C7 | N2 | 0.5° | 0.6° |
| C11 | N3 | C14 | H11 | 100.6° | 162.2° |
| C11 | N3 | C14 | H12 | 142.5° | 77.5° |
| C14 | N3 | C11 | C7 | 15.3° | 29.5° |
| N3 | C14 | C12 | H11 | 121.6° | 119.9° |
| N3 | C14 | C12 | H12 | 121.6° | 119.9° |
| N3 | C14 | C12 | N2 | 10.0° | 29.1° |
| N3 | C14 | C12 | O1 | 169.9° | 150.9° |
| N3 | C14 | H11 | H12 | 114.9° | 120.3° |
| C11 | C7 | C4 | C9 | 0.1° | 0.0° |
| C11 | C7 | C4 | N2 | 179.1° | 179.7° |
| C11 | C7 | N2 | C12 | 12.5° | 14.3° |
| C11 | C7 | C4 | H1 | 179.9° | 179.8° |
| C11 | C7 | N2 | H17 | 167.5° | 165.8° |
| O3 | C9 | C4 | C7 | 179.3° | 179.9° |
| O3 | C9 | C4 | H1 | 0.7° | 0.1° |
| O3 | C9 | C5 | H2 | 0.4° | 0.1° |
| C9 | O3 | C15 | H3 | 180.0° | 180.0° |
| C9 | O3 | C15 | H4 | 60.0° | 60.0° |
| C9 | O3 | C15 | H5 | 60.0° | 60.0° |
| C15 | O3 | C9 | C4 | 24.4° | 179.9° |
| O3 | C15 | H3 | H4 | 120.0° | 120.0° |
| O3 | C15 | H3 | H5 | 120.0° | 120.0° |
| O3 | C15 | H4 | H5 | 120.0° | 120.0° |
| C9 | C4 | C7 | H1 | 180.0° | 179.9° |
| C9 | C4 | C7 | N2 | 179.2° | 179.7° |
| C4 | C9 | C5 | H2 | 179.9° | 179.9° |
| C14 | C12 | N2 | C7 | 6.6° | 2.3° |
| C14 | C12 | N2 | O1 | 179.9° | 180.0° |
| C12 | C14 | H11 | H12 | 114.8° | 120.2° |
| C14 | C12 | N2 | H17 | 173.4° | 177.6° |
| C4 | C7 | N2 | C12 | 168.5° | 165.9° |
| C4 | C7 | N2 | H17 | 11.5° | 14.0° |
| C7 | N2 | C12 | H17 | 180.0° | 179.9° |
| C7 | N2 | C12 | O1 | 173.5° | 177.7° |
| N2 | C7 | C4 | H1 | 0.8° | 0.4° |
| N2 | C12 | C14 | H11 | 111.6° | 149.0° |
| N2 | C12 | C14 | H12 | 131.6° | 90.8° |
| O1 | C12 | C14 | H11 | 68.6° | 31.0° |
| O1 | C12 | C14 | H12 | 48.3° | 89.2° |
| O1 | C12 | N2 | H17 | 6.5° | 2.4° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C17 | C18 | H16 | 58.7° | 65.0° |
| H7 | C17 | C18 | H16 | 61.2° | 55.0° |
| H8 | C1 | C2 | H9 | 0.3° | 0.1° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
| H16 | C18 | N4 | H18 | 168.7° | 145.0° |
