A1JGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | F | sing | 1.35Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| O1 | C9 | doub | 1.21Å | 1.24Å | |
| N | C9 | sing | 1.35Å | 1.35Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N4 | C11 | sing | 1.35Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C5 | C6 | C7 | 117.6° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 121.2° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C5 | C4 | H7 | 119.7° | 119.9° |
| N1 | C2 | C1 | 116.6° | 120.0° |
| N1 | C2 | O | 123.3° | 120.0° |
| C2 | N1 | H1 | 120.0° | 120.0° |
| C2 | N1 | H2 | 120.0° | 120.0° |
| C6 | C7 | F | 118.9° | 120.0° |
| C6 | C7 | C8 | 123.6° | 120.0° |
| C7 | C6 | H6 | 121.2° | 120.1° |
| C4 | C3 | C8 | 119.0° | 120.0° |
| C4 | C3 | C1 | 122.8° | 120.0° |
| C3 | C4 | H7 | 119.7° | 120.0° |
| F | C7 | C8 | 117.5° | 120.0° |
| C7 | C8 | C3 | 118.9° | 120.0° |
| C7 | C8 | H3 | 120.5° | 120.0° |
| C8 | C3 | C1 | 118.2° | 120.0° |
| C3 | C8 | H3 | 120.6° | 120.0° |
| C3 | C1 | C2 | 112.9° | 109.5° |
| C3 | C1 | N | 109.2° | 109.5° |
| C3 | C1 | H4 | 107.9° | 109.5° |
| C1 | C2 | O | 120.1° | 120.0° |
| C2 | C1 | N | 110.3° | 109.4° |
| C2 | C1 | H4 | 107.7° | 109.5° |
| C1 | N | C9 | 119.2° | 120.0° |
| C1 | N | C | 115.5° | 120.0° |
| N | C1 | H4 | 108.7° | 109.5° |
| O1 | C9 | N | 122.5° | 120.0° |
| O1 | C9 | C10 | 122.1° | 120.0° |
| C9 | N | C | 125.1° | 120.0° |
| N | C9 | C10 | 115.3° | 120.0° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| C9 | C10 | N2 | 112.1° | 109.4° |
| C9 | C10 | H11 | 108.8° | 109.5° |
| C9 | C10 | H12 | 108.8° | 109.5° |
| C10 | N2 | N3 | 121.0° | 126.8° |
| C10 | N2 | C12 | 128.8° | 126.7° |
| N2 | C10 | H11 | 108.8° | 109.5° |
| N2 | C10 | H12 | 108.8° | 109.5° |
| N3 | N2 | C12 | 110.2° | 106.5° |
| N2 | N3 | N4 | 108.9° | 109.4° |
| N2 | C12 | C13 | 133.2° | 134.0° |
| N2 | C12 | C11 | 104.4° | 106.1° |
| N3 | N4 | C11 | 107.8° | 110.3° |
| C13 | C12 | C11 | 122.3° | 119.9° |
| C12 | C13 | C14 | 117.4° | 119.7° |
| C12 | C13 | H13 | 121.3° | 120.1° |
| C12 | C11 | N4 | 108.7° | 107.7° |
| C12 | C11 | C16 | 119.8° | 119.3° |
| N4 | C11 | C16 | 131.4° | 133.1° |
| C13 | C14 | C15 | 120.8° | 120.5° |
| C14 | C13 | H13 | 121.3° | 120.2° |
| C13 | C14 | H14 | 119.5° | 119.8° |
| C11 | C16 | C15 | 118.8° | 119.9° |
| C11 | C16 | H16 | 120.6° | 120.1° |
| C14 | C15 | C16 | 120.9° | 120.7° |
| C15 | C14 | H14 | 119.6° | 119.8° |
| C14 | C15 | H15 | 119.5° | 119.6° |
| C16 | C15 | H15 | 119.6° | 119.6° |
| C15 | C16 | H16 | 120.6° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H8 | C | H9 | 109.4° | 109.4° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C5 | C6 | C7 | F | 176.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.3° |
| C6 | C5 | C4 | H7 | 179.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | H7 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 1.3° | 0.3° |
| C5 | C4 | C3 | C1 | 178.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| N1 | C2 | C1 | C3 | 99.3° | 60.0° |
| N1 | C2 | C1 | O | 178.3° | 179.9° |
| N1 | C2 | C1 | N | 138.2° | 180.0° |
| C2 | N1 | H1 | H2 | 180.0° | 179.8° |
| N1 | C2 | C1 | H4 | 19.7° | 60.0° |
| C6 | C7 | F | C8 | 177.1° | 179.7° |
| C6 | C7 | C8 | C3 | 1.1° | 0.3° |
| C6 | C7 | C8 | H3 | 178.9° | 179.8° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C8 | C7 | 1.3° | 0.0° |
| C4 | C3 | C8 | C1 | 177.3° | 179.7° |
| C4 | C3 | C1 | C2 | 10.6° | 46.1° |
| C4 | C3 | C1 | N | 112.4° | 73.8° |
| C4 | C3 | C8 | H3 | 178.6° | 180.0° |
| C4 | C3 | C1 | H4 | 129.6° | 166.2° |
| C3 | C4 | C5 | H5 | 179.0° | 179.7° |
| F | C7 | C8 | C3 | 175.8° | 180.0° |
| F | C7 | C8 | H3 | 4.2° | 0.1° |
| F | C7 | C6 | H6 | 3.8° | 0.0° |
| C7 | C8 | C3 | H3 | 180.0° | 179.9° |
| C7 | C8 | C3 | C1 | 178.6° | 179.7° |
| C8 | C7 | C6 | H6 | 179.3° | 179.7° |
| C8 | C3 | C1 | C2 | 172.2° | 133.6° |
| C8 | C3 | C1 | N | 64.7° | 106.5° |
| C8 | C3 | C1 | H4 | 53.3° | 13.5° |
| C8 | C3 | C4 | H7 | 178.7° | 180.0° |
| C3 | C1 | C2 | N | 122.5° | 120.0° |
| C3 | C1 | C2 | H4 | 119.1° | 120.1° |
| C3 | C1 | C2 | O | 79.0° | 120.0° |
| C3 | C1 | N | H4 | 117.5° | 120.0° |
| C3 | C1 | N | C9 | 134.7° | 123.8° |
| C3 | C1 | N | C | 41.1° | 56.2° |
| C1 | C3 | C8 | H3 | 1.4° | 0.2° |
| C1 | C3 | C4 | H7 | 1.5° | 0.3° |
| C2 | C1 | N | H4 | 117.9° | 120.0° |
| C2 | C1 | N | C9 | 100.7° | 116.2° |
| C2 | C1 | N | C | 83.4° | 63.8° |
| C1 | C2 | N1 | H1 | 178.2° | 0.1° |
| C1 | C2 | N1 | H2 | 1.8° | 179.7° |
| O | C2 | C1 | N | 43.5° | 0.0° |
| O | C2 | N1 | H1 | 0.0° | 180.0° |
| O | C2 | N1 | H2 | 180.0° | 0.2° |
| O | C2 | C1 | H4 | 162.0° | 119.9° |
| C1 | N | C9 | O1 | 8.5° | 0.0° |
| C1 | N | C9 | C | 175.4° | 180.0° |
| C1 | N | C9 | C10 | 173.9° | 180.0° |
| C1 | N | C | H8 | 180.0° | 95.3° |
| C1 | N | C | H9 | 60.0° | 144.8° |
| C1 | N | C | H10 | 60.0° | 24.7° |
| O1 | C9 | N | C10 | 177.5° | 179.9° |
| O1 | C9 | N | C | 176.1° | 180.0° |
| O1 | C9 | C10 | N2 | 1.6° | 0.0° |
| O1 | C9 | C10 | H11 | 118.8° | 120.0° |
| O1 | C9 | C10 | H12 | 122.0° | 120.0° |
| N | C9 | C10 | N2 | 175.9° | 179.9° |
| C9 | N | C1 | H4 | 17.2° | 3.8° |
| C9 | N | C | H8 | 4.4° | 84.7° |
| C9 | N | C | H9 | 115.5° | 35.3° |
| C9 | N | C | H10 | 124.5° | 155.3° |
| N | C9 | C10 | H11 | 63.7° | 60.1° |
| N | C9 | C10 | H12 | 55.5° | 60.0° |
| C | N | C9 | C10 | 1.5° | 0.0° |
| C | N | C1 | H4 | 158.7° | 176.3° |
| N | C | H8 | H9 | 120.0° | 119.9° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C9 | C10 | N2 | H11 | 120.4° | 120.0° |
| C9 | C10 | N2 | H12 | 120.4° | 120.0° |
| C9 | C10 | N2 | N3 | 89.5° | 90.0° |
| C9 | C10 | N2 | C12 | 87.5° | 89.7° |
| C9 | C10 | H11 | H12 | 118.8° | 120.0° |
| C10 | N2 | N3 | C12 | 177.5° | 179.8° |
| C10 | N2 | N3 | N4 | 176.5° | 179.8° |
| C10 | N2 | C12 | C13 | 0.9° | 0.3° |
| C10 | N2 | C12 | C11 | 176.4° | 179.8° |
| N2 | C10 | H11 | H12 | 118.8° | 120.0° |
| N3 | N2 | C12 | C13 | 176.3° | 179.9° |
| N3 | N2 | C12 | C11 | 0.9° | 0.0° |
| N2 | N3 | N4 | C11 | 0.7° | 0.0° |
| N3 | N2 | C10 | H11 | 30.9° | 150.0° |
| N3 | N2 | C10 | H12 | 150.1° | 30.0° |
| C12 | N2 | N3 | N4 | 1.0° | 0.0° |
| N2 | C12 | C13 | C11 | 174.8° | 179.9° |
| N2 | C12 | C11 | N4 | 0.5° | 0.0° |
| N2 | C12 | C13 | C14 | 172.8° | 180.0° |
| N2 | C12 | C11 | C16 | 175.4° | 180.0° |
| C12 | N2 | C10 | H11 | 152.1° | 30.3° |
| C12 | N2 | C10 | H12 | 32.9° | 150.3° |
| N2 | C12 | C13 | H13 | 7.1° | 0.1° |
| N3 | N4 | C11 | C12 | 0.1° | 0.0° |
| N3 | N4 | C11 | C16 | 175.4° | 179.9° |
| C13 | C12 | C11 | N4 | 176.6° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.1° |
| C12 | C13 | C14 | H14 | 178.6° | 180.0° |
| C12 | C11 | N4 | C16 | 175.3° | 180.0° |
| C11 | C12 | C13 | C14 | 1.9° | 0.1° |
| C12 | C11 | C16 | C15 | 1.1° | 0.0° |
| C11 | C12 | C13 | H13 | 178.1° | 180.0° |
| C12 | C11 | C16 | H16 | 178.8° | 180.0° |
| N4 | C11 | C16 | C15 | 173.7° | 180.0° |
| N4 | C11 | C16 | H16 | 6.3° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 1.6° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 178.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 178.6° | 180.0° |
| C14 | C15 | C16 | H16 | 178.4° | 180.0° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| H5 | C5 | C4 | H7 | 1.0° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
| H13 | C13 | C14 | H14 | 1.4° | 0.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| H15 | C15 | C16 | H16 | 1.6° | 0.0° |
