A1AUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.35Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.42Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.37Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.47Å | 1.53Å | |
| C7 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.37Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| O1 | C13 | sing | 1.34Å | 1.32Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | O2 | doub | 1.21Å | 1.21Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C19 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 119.1° | 120.0° |
| F | C | C5 | 117.7° | 120.0° |
| C1 | C | C5 | 123.2° | 119.9° |
| C | C1 | C2 | 118.3° | 120.0° |
| C | C1 | H | 120.8° | 120.0° |
| C | C5 | N | 118.6° | 120.1° |
| C | C5 | C4 | 117.6° | 119.8° |
| C1 | C2 | C3 | 120.2° | 120.2° |
| C2 | C1 | H | 120.8° | 120.0° |
| C1 | C2 | H1 | 119.9° | 119.9° |
| N | C5 | C4 | 122.8° | 120.1° |
| C5 | N | C6 | 129.3° | 120.0° |
| C5 | N | H4 | 115.4° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C3 | C2 | H1 | 119.9° | 119.9° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| N | C6 | O | 122.4° | 120.0° |
| N | C6 | C7 | 116.8° | 120.0° |
| C6 | N | H4 | 115.3° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| O | C6 | C7 | 120.7° | 120.0° |
| C6 | C7 | C9 | 133.0° | 126.6° |
| C6 | C7 | C8 | 123.3° | 126.5° |
| C9 | C7 | C8 | 103.5° | 106.9° |
| C7 | C9 | N1 | 112.5° | 108.2° |
| C7 | C9 | H5 | 123.7° | 125.8° |
| C7 | C8 | N3 | 133.1° | 127.6° |
| C7 | C8 | N2 | 107.3° | 107.1° |
| C9 | N1 | N2 | 105.2° | 109.1° |
| N1 | C9 | H5 | 123.8° | 125.9° |
| N3 | C8 | N2 | 119.6° | 125.3° |
| C8 | N3 | C12 | 121.1° | 110.7° |
| C8 | N3 | H11 | 106.5° | 111.0° |
| C8 | N2 | N1 | 111.4° | 108.6° |
| C8 | N2 | C10 | 125.4° | 124.1° |
| N1 | N2 | C10 | 123.1° | 127.3° |
| N3 | C12 | C13 | 111.6° | 109.5° |
| N3 | C12 | C11 | 108.3° | 109.6° |
| N3 | C12 | H9 | 109.5° | 109.4° |
| C12 | N3 | H11 | 106.5° | 110.9° |
| N2 | C10 | C11 | 110.6° | 107.8° |
| N2 | C10 | C14 | 112.2° | 109.8° |
| N2 | C10 | H6 | 108.3° | 109.9° |
| O1 | C13 | C12 | 115.7° | 120.0° |
| O1 | C13 | O2 | 123.4° | 120.1° |
| C13 | O1 | H10 | 109.5° | 117.0° |
| C13 | C12 | C11 | 109.9° | 109.4° |
| C12 | C13 | O2 | 120.9° | 119.9° |
| C13 | C12 | H9 | 108.8° | 109.4° |
| C12 | C11 | C10 | 112.6° | 108.9° |
| C12 | C11 | H8 | 108.7° | 109.6° |
| C12 | C11 | H7 | 108.7° | 109.6° |
| C11 | C12 | H9 | 108.7° | 109.5° |
| C11 | C10 | C14 | 110.4° | 109.8° |
| C10 | C11 | H8 | 108.7° | 109.6° |
| C10 | C11 | H7 | 108.7° | 109.5° |
| C11 | C10 | H6 | 107.4° | 109.7° |
| C10 | C14 | C15 | 122.1° | 120.1° |
| C10 | C14 | C19 | 121.1° | 120.0° |
| C14 | C10 | H6 | 107.7° | 109.8° |
| C15 | C14 | C19 | 116.8° | 119.9° |
| C14 | C15 | C16 | 120.9° | 120.1° |
| C14 | C15 | H12 | 119.5° | 119.9° |
| C14 | C19 | F1 | 118.2° | 120.0° |
| C14 | C19 | C18 | 123.5° | 119.9° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | H12 | 119.6° | 120.0° |
| C15 | C16 | H13 | 119.9° | 120.0° |
| F1 | C19 | C18 | 118.2° | 120.1° |
| C19 | C18 | C17 | 118.4° | 120.0° |
| C19 | C18 | H15 | 120.8° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | H14 | 119.9° | 120.0° |
| C18 | C17 | H14 | 119.9° | 120.0° |
| C17 | C18 | H15 | 120.8° | 120.0° |
| H8 | C11 | H7 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C5 | 179.7° | 179.9° |
| F | C | C1 | C2 | 178.7° | 180.0° |
| F | C | C5 | N | 15.5° | 0.0° |
| F | C | C5 | C4 | 175.9° | 179.5° |
| F | C | C1 | H | 1.2° | 0.2° |
| C | C1 | C2 | H | 180.0° | 179.8° |
| C1 | C | C5 | N | 164.3° | 180.0° |
| C1 | C | C5 | C4 | 4.4° | 0.5° |
| C | C1 | C2 | C3 | 1.5° | 0.2° |
| C | C1 | C2 | H1 | 178.5° | 179.7° |
| C5 | C | C1 | C2 | 1.5° | 0.0° |
| C | C5 | N | C4 | 168.0° | 179.5° |
| C | C5 | N | C6 | 82.0° | 154.6° |
| C | C5 | C4 | C3 | 4.3° | 0.8° |
| C5 | C | C1 | H | 178.5° | 179.7° |
| C | C5 | N | H4 | 98.0° | 25.3° |
| C | C5 | C4 | H3 | 175.7° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C1 | C2 | C3 | H2 | 178.5° | 180.0° |
| C5 | N | C6 | H4 | 180.0° | 180.0° |
| N | C5 | C4 | C3 | 163.9° | 179.7° |
| C5 | N | C6 | O | 179.8° | 5.5° |
| C5 | N | C6 | C7 | 3.2° | 174.5° |
| N | C5 | C4 | H3 | 16.1° | 0.2° |
| C5 | C4 | C3 | C2 | 1.5° | 0.5° |
| C4 | C5 | N | C6 | 86.0° | 24.9° |
| C5 | C4 | C3 | H3 | 180.0° | 179.6° |
| C5 | C4 | C3 | H2 | 178.5° | 179.5° |
| C4 | C5 | N | H4 | 94.0° | 155.2° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H | 178.5° | 180.0° |
| C2 | C3 | C4 | H3 | 178.5° | 179.9° |
| N | C6 | O | C7 | 176.4° | 180.0° |
| N | C6 | C7 | C9 | 8.0° | 0.0° |
| N | C6 | C7 | C8 | 166.1° | 179.8° |
| C4 | C3 | C2 | H1 | 178.5° | 179.9° |
| O | C6 | C7 | C9 | 175.4° | 180.0° |
| O | C6 | C7 | C8 | 10.5° | 0.2° |
| O | C6 | N | H4 | 0.2° | 174.5° |
| C6 | C7 | C9 | C8 | 174.9° | 179.8° |
| C6 | C7 | C9 | N1 | 173.5° | 180.0° |
| C6 | C7 | C8 | N3 | 7.9° | 0.1° |
| C6 | C7 | C8 | N2 | 173.1° | 180.0° |
| C7 | C6 | N | H4 | 176.8° | 5.6° |
| C6 | C7 | C9 | H5 | 6.5° | 0.0° |
| C7 | C9 | N1 | H5 | 180.0° | 180.0° |
| C9 | C7 | C8 | N3 | 176.6° | 179.9° |
| C9 | C7 | C8 | N2 | 2.5° | 0.2° |
| C7 | C9 | N1 | N2 | 0.2° | 0.1° |
| C8 | C7 | C9 | N1 | 1.5° | 0.2° |
| C7 | C8 | N3 | N2 | 179.0° | 179.9° |
| C7 | C8 | N2 | N1 | 2.8° | 0.1° |
| C7 | C8 | N3 | C12 | 169.0° | 161.9° |
| C7 | C8 | N2 | C10 | 174.3° | 180.0° |
| C8 | C7 | C9 | H5 | 178.6° | 179.9° |
| C7 | C8 | N3 | H11 | 47.4° | 38.3° |
| C9 | N1 | N2 | C8 | 1.9° | 0.0° |
| C9 | N1 | N2 | C10 | 175.4° | 179.9° |
| N3 | C8 | N2 | N1 | 176.4° | 180.0° |
| C8 | N3 | C12 | H11 | 121.6° | 123.7° |
| N3 | C8 | N2 | C10 | 6.4° | 0.1° |
| C8 | N3 | C12 | C13 | 160.8° | 170.5° |
| C8 | N3 | C12 | C11 | 39.7° | 50.5° |
| C8 | N3 | C12 | H9 | 78.7° | 69.5° |
| C8 | N2 | N1 | C10 | 177.2° | 179.9° |
| N2 | C8 | N3 | C12 | 10.0° | 18.1° |
| C8 | N2 | C10 | C11 | 10.0° | 15.2° |
| C8 | N2 | C10 | C14 | 133.8° | 134.7° |
| C8 | N2 | C10 | H6 | 107.5° | 104.4° |
| N2 | C8 | N3 | H11 | 131.6° | 141.8° |
| N1 | N2 | C10 | C11 | 166.8° | 165.0° |
| N1 | N2 | C10 | C14 | 43.0° | 45.4° |
| N1 | N2 | C10 | H6 | 75.7° | 75.5° |
| N2 | N1 | C9 | H5 | 179.8° | 179.9° |
| N3 | C12 | C13 | O1 | 22.1° | 159.9° |
| N3 | C12 | C13 | C11 | 120.2° | 120.1° |
| N3 | C12 | C13 | H9 | 121.0° | 119.9° |
| N3 | C12 | C11 | H9 | 118.9° | 120.0° |
| N3 | C12 | C11 | C10 | 54.3° | 67.2° |
| N3 | C12 | C13 | O2 | 158.6° | 20.1° |
| N3 | C12 | C11 | H8 | 174.7° | 172.9° |
| N3 | C12 | C11 | H7 | 66.2° | 52.5° |
| N2 | C10 | C11 | C12 | 40.6° | 46.3° |
| N2 | C10 | C11 | C14 | 124.8° | 119.6° |
| N2 | C10 | C11 | H6 | 118.0° | 119.6° |
| N2 | C10 | C14 | H6 | 119.1° | 120.9° |
| N2 | C10 | C14 | C15 | 47.7° | 58.3° |
| N2 | C10 | C14 | C19 | 133.3° | 121.4° |
| N2 | C10 | C11 | H8 | 161.0° | 166.3° |
| N2 | C10 | C11 | H7 | 79.9° | 73.5° |
| O1 | C13 | C12 | O2 | 179.3° | 179.9° |
| O1 | C13 | C12 | C11 | 142.3° | 79.9° |
| O1 | C13 | C12 | H9 | 98.9° | 40.0° |
| C13 | C12 | C11 | H9 | 118.9° | 119.9° |
| C13 | C12 | C11 | C10 | 176.5° | 172.7° |
| C12 | C13 | O1 | H10 | 179.3° | 180.0° |
| C13 | C12 | C11 | H8 | 63.1° | 52.8° |
| C13 | C12 | C11 | H7 | 56.0° | 67.5° |
| C13 | C12 | N3 | H11 | 77.6° | 65.8° |
| C12 | C11 | C10 | H8 | 120.4° | 119.9° |
| C12 | C11 | C10 | H7 | 120.5° | 119.8° |
| C12 | C11 | C10 | C14 | 165.3° | 165.9° |
| C11 | C12 | C13 | O2 | 38.5° | 100.0° |
| C12 | C11 | H8 | H7 | 118.6° | 120.3° |
| C12 | C11 | C10 | H6 | 77.5° | 73.3° |
| C11 | C12 | N3 | H11 | 161.3° | 174.2° |
| C11 | C10 | C14 | H6 | 117.0° | 120.7° |
| C11 | C10 | C14 | C15 | 76.2° | 60.1° |
| C11 | C10 | C14 | C19 | 102.8° | 120.3° |
| C10 | C11 | H8 | H7 | 118.6° | 120.2° |
| C10 | C11 | C12 | H9 | 64.6° | 52.8° |
| C10 | C14 | C15 | C19 | 179.1° | 179.7° |
| C10 | C14 | C15 | C16 | 178.4° | 179.7° |
| C10 | C14 | C19 | F1 | 4.5° | 0.3° |
| C10 | C14 | C19 | C18 | 177.5° | 179.7° |
| C14 | C10 | C11 | H8 | 74.2° | 74.2° |
| C14 | C10 | C11 | H7 | 44.9° | 46.1° |
| C10 | C14 | C15 | H12 | 1.6° | 0.3° |
| O2 | C13 | O1 | H10 | 0.0° | 0.1° |
| O2 | C13 | C12 | H9 | 80.4° | 140.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C19 | F1 | 176.5° | 180.0° |
| C15 | C14 | C19 | C18 | 1.6° | 0.1° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H13 | 179.5° | 179.9° |
| C15 | C14 | C10 | H6 | 166.7° | 179.2° |
| C19 | C14 | C15 | C16 | 0.7° | 0.1° |
| C14 | C19 | F1 | C18 | 178.2° | 179.9° |
| C14 | C19 | C18 | C17 | 1.3° | 0.1° |
| C19 | C14 | C15 | H12 | 179.3° | 180.0° |
| C14 | C19 | C18 | H15 | 178.7° | 179.9° |
| C19 | C14 | C10 | H6 | 14.3° | 0.5° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H14 | 179.1° | 179.9° |
| F1 | C19 | C18 | C17 | 176.8° | 180.0° |
| F1 | C19 | C18 | H15 | 3.2° | 0.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H12 | 179.5° | 180.0° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | H13 | 179.1° | 180.0° |
| H | C1 | C2 | H1 | 1.5° | 0.0° |
| H1 | C2 | C3 | H2 | 1.5° | 0.1° |
| H2 | C3 | C4 | H3 | 1.5° | 0.1° |
| H8 | C11 | C12 | H9 | 55.8° | 67.1° |
| H8 | C11 | C10 | H6 | 42.9° | 46.6° |
| H7 | C11 | C12 | H9 | 174.9° | 172.6° |
| H7 | C11 | C10 | H6 | 162.0° | 166.9° |
| H9 | C12 | N3 | H11 | 42.9° | 54.2° |
| H12 | C15 | C16 | H13 | 0.5° | 0.0° |
| H13 | C16 | C17 | H14 | 0.9° | 0.0° |
| H14 | C17 | C18 | H15 | 0.0° | 0.0° |
