A1I6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| F3 | C4 | sing | 1.35Å | 1.34Å | |
| C | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| O2 | C11 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.34Å | 1.38Å | |
| C11 | N3 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.47Å | 1.44Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.48Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.38Å | |
| C8 | O | doub | 1.22Å | 1.22Å | |
| N3 | C10 | sing | 1.47Å | 1.43Å | |
| C5 | F2 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | F | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C3 | 108.9° | 110.4° |
| N | C | C1 | 110.2° | 109.8° |
| N | C | H14 | 124.9° | 125.1° |
| C | N | H15 | 125.5° | 124.8° |
| N | C3 | C4 | 132.2° | 133.1° |
| N | C3 | C2 | 108.0° | 107.4° |
| C3 | N | H15 | 125.5° | 124.8° |
| F3 | C4 | C3 | 119.2° | 120.0° |
| F3 | C4 | C5 | 119.8° | 120.0° |
| C | C1 | C2 | 106.1° | 106.5° |
| C | C1 | C8 | 123.0° | 126.8° |
| C1 | C | H14 | 124.9° | 125.1° |
| O2 | C11 | N2 | 126.3° | 123.8° |
| O2 | C11 | N3 | 126.4° | 123.7° |
| C4 | C3 | C2 | 119.9° | 119.4° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C2 | C1 | 106.8° | 106.0° |
| C3 | C2 | C7 | 117.8° | 120.1° |
| C4 | C5 | F2 | 120.6° | 119.7° |
| C4 | C5 | C6 | 119.6° | 120.6° |
| N2 | C11 | N3 | 107.3° | 112.5° |
| C11 | N2 | N1 | 124.3° | 124.2° |
| C11 | N2 | C9 | 111.9° | 111.6° |
| C11 | N3 | C10 | 113.4° | 106.6° |
| C11 | N3 | H13 | 123.3° | 126.7° |
| C2 | C1 | C8 | 130.8° | 126.8° |
| C1 | C2 | C7 | 135.4° | 133.9° |
| C1 | C8 | N1 | 115.1° | 120.0° |
| C1 | C8 | O | 121.6° | 120.0° |
| N2 | N1 | C8 | 117.8° | 120.0° |
| N1 | N2 | C9 | 123.7° | 124.2° |
| N2 | N1 | H16 | 121.1° | 120.0° |
| N1 | C8 | O | 123.1° | 120.0° |
| C8 | N1 | H16 | 121.1° | 120.0° |
| C2 | C7 | C6 | 121.9° | 119.7° |
| C2 | C7 | F | 119.8° | 120.2° |
| N2 | C9 | C10 | 105.7° | 105.7° |
| N2 | C9 | O1 | 124.9° | 127.2° |
| N3 | C10 | C9 | 101.6° | 103.6° |
| N3 | C10 | C12 | 106.3° | 110.6° |
| N3 | C10 | H1 | 111.9° | 110.7° |
| C10 | N3 | H13 | 123.3° | 126.7° |
| F2 | C5 | C6 | 119.8° | 119.7° |
| C5 | C6 | C7 | 119.8° | 120.2° |
| C5 | C6 | F1 | 119.7° | 119.9° |
| C6 | C7 | F | 118.3° | 120.1° |
| C7 | C6 | F1 | 120.5° | 119.9° |
| C10 | C9 | O1 | 129.3° | 127.1° |
| C9 | C10 | C12 | 116.0° | 110.6° |
| C9 | C10 | H1 | 110.5° | 110.6° |
| C10 | C12 | C17 | 113.1° | 109.5° |
| C10 | C12 | C13 | 113.0° | 109.5° |
| C12 | C10 | H1 | 110.3° | 110.6° |
| C10 | C12 | H2 | 106.2° | 109.4° |
| C17 | C12 | C13 | 111.3° | 109.5° |
| C12 | C17 | C16 | 112.0° | 109.5° |
| C17 | C12 | H2 | 106.3° | 109.5° |
| C12 | C17 | H11 | 108.8° | 109.5° |
| C12 | C17 | H12 | 108.9° | 109.5° |
| C12 | C13 | C14 | 112.1° | 109.5° |
| C13 | C12 | H2 | 106.3° | 109.5° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C12 | C13 | H4 | 108.8° | 109.5° |
| C17 | C16 | C15 | 111.6° | 109.4° |
| C17 | C16 | H9 | 109.0° | 109.5° |
| C17 | C16 | H10 | 108.9° | 109.5° |
| C16 | C17 | H11 | 108.8° | 109.5° |
| C16 | C17 | H12 | 108.8° | 109.5° |
| C13 | C14 | C15 | 111.7° | 109.4° |
| C14 | C13 | H3 | 108.8° | 109.5° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | H5 | 108.9° | 109.5° |
| C13 | C14 | H6 | 109.0° | 109.5° |
| C16 | C15 | C14 | 111.0° | 109.5° |
| C16 | C15 | H7 | 109.1° | 109.5° |
| C16 | C15 | H8 | 109.1° | 109.5° |
| C15 | C16 | H9 | 108.9° | 109.4° |
| C15 | C16 | H10 | 108.9° | 109.4° |
| C15 | C14 | H5 | 108.9° | 109.4° |
| C15 | C14 | H6 | 108.9° | 109.5° |
| C14 | C15 | H7 | 109.1° | 109.5° |
| C14 | C15 | H8 | 109.1° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C3 | H15 | 180.0° | 179.7° |
| N | C | C1 | H14 | 180.0° | 179.6° |
| C | N | C3 | C4 | 179.4° | 179.7° |
| C | N | C3 | C2 | 0.3° | 0.2° |
| N | C | C1 | C2 | 1.3° | 0.4° |
| N | C | C1 | C8 | 177.7° | 179.9° |
| N | C3 | C4 | F3 | 1.0° | 0.0° |
| C3 | N | C | C1 | 1.0° | 0.4° |
| N | C3 | C4 | C2 | 179.1° | 179.9° |
| N | C3 | C4 | C5 | 179.3° | 180.0° |
| N | C3 | C2 | C1 | 0.5° | 0.0° |
| N | C3 | C2 | C7 | 179.4° | 180.0° |
| C3 | N | C | H14 | 178.9° | 180.0° |
| F3 | C4 | C3 | C5 | 179.7° | 180.0° |
| F3 | C4 | C3 | C2 | 179.9° | 180.0° |
| F3 | C4 | C5 | F2 | 0.6° | 0.0° |
| F3 | C4 | C5 | C6 | 179.7° | 179.9° |
| C | C1 | C2 | C3 | 1.1° | 0.3° |
| C | C1 | C2 | C8 | 176.0° | 179.7° |
| C | C1 | C8 | N1 | 25.3° | 0.3° |
| C | C1 | C2 | C7 | 179.7° | 179.7° |
| C | C1 | C8 | O | 150.8° | 179.7° |
| C1 | C | N | H15 | 179.0° | 179.9° |
| O2 | C11 | N2 | N3 | 177.9° | 180.0° |
| O2 | C11 | N2 | N1 | 2.8° | 0.0° |
| O2 | C11 | N2 | C9 | 179.5° | 179.6° |
| O2 | C11 | N3 | C10 | 178.1° | 179.8° |
| O2 | C11 | N3 | H13 | 1.9° | 0.1° |
| C4 | C3 | C2 | C1 | 178.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | F2 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | N | H15 | 0.5° | 0.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C7 | 178.6° | 180.0° |
| C3 | C2 | C1 | C8 | 177.1° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | F | 179.9° | 180.0° |
| C2 | C3 | N | H15 | 179.7° | 179.9° |
| C4 | C5 | F2 | C6 | 179.1° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | F1 | 179.8° | 180.0° |
| C11 | N2 | N1 | C9 | 176.3° | 179.5° |
| C11 | N2 | N1 | C8 | 105.1° | 75.0° |
| N2 | C11 | N3 | C10 | 4.0° | 0.3° |
| C11 | N2 | C9 | C10 | 0.4° | 0.4° |
| C11 | N2 | C9 | O1 | 179.8° | 179.9° |
| N2 | C11 | N3 | H13 | 175.9° | 179.9° |
| C11 | N2 | N1 | H16 | 74.8° | 105.0° |
| N3 | C11 | N2 | N1 | 179.3° | 179.9° |
| N3 | C11 | N2 | C9 | 2.7° | 0.5° |
| C11 | N3 | C10 | H13 | 180.0° | 179.6° |
| C11 | N3 | C10 | C9 | 3.6° | 0.0° |
| C11 | N3 | C10 | C12 | 118.1° | 118.6° |
| C11 | N3 | C10 | H1 | 121.5° | 118.6° |
| C2 | C1 | C8 | N1 | 159.3° | 180.0° |
| C2 | C1 | C8 | O | 24.6° | 0.0° |
| C1 | C2 | C7 | C6 | 178.7° | 180.0° |
| C1 | C2 | C7 | F | 1.4° | 0.0° |
| C2 | C1 | C | H14 | 178.7° | 180.0° |
| C1 | C8 | N1 | N2 | 176.1° | 180.0° |
| C1 | C8 | N1 | O | 176.0° | 179.9° |
| C8 | C1 | C2 | C7 | 4.3° | 0.0° |
| C8 | C1 | C | H14 | 2.3° | 0.3° |
| C1 | C8 | N1 | H16 | 3.9° | 0.0° |
| N2 | N1 | C8 | H16 | 180.0° | 180.0° |
| N2 | N1 | C8 | O | 0.0° | 0.1° |
| N1 | N2 | C9 | C10 | 177.1° | 180.0° |
| N1 | N2 | C9 | O1 | 3.1° | 0.3° |
| C8 | N1 | N2 | C9 | 71.2° | 105.5° |
| C2 | C7 | C6 | C5 | 0.4° | 0.0° |
| C2 | C7 | C6 | F | 179.9° | 180.0° |
| C2 | C7 | C6 | F1 | 179.7° | 180.0° |
| N2 | C9 | C10 | N3 | 1.8° | 0.2° |
| N2 | C9 | C10 | O1 | 179.8° | 179.7° |
| N2 | C9 | C10 | C12 | 112.9° | 118.3° |
| N2 | C9 | C10 | H1 | 120.7° | 118.9° |
| C9 | N2 | N1 | H16 | 108.9° | 74.5° |
| O | C8 | N1 | H16 | 179.9° | 180.0° |
| N3 | C10 | C9 | C12 | 114.7° | 118.5° |
| N3 | C10 | C9 | H1 | 118.9° | 118.7° |
| N3 | C10 | C9 | O1 | 178.0° | 179.9° |
| N3 | C10 | C12 | H1 | 121.5° | 123.0° |
| N3 | C10 | C12 | C17 | 107.7° | 70.8° |
| N3 | C10 | C12 | C13 | 124.7° | 49.2° |
| N3 | C10 | C12 | H2 | 8.5° | 169.2° |
| F2 | C5 | C6 | C7 | 179.5° | 180.0° |
| F2 | C5 | C6 | F1 | 0.7° | 0.0° |
| C5 | C6 | C7 | F1 | 179.8° | 180.0° |
| C5 | C6 | C7 | F | 179.7° | 180.0° |
| F | C7 | C6 | F1 | 0.2° | 0.0° |
| C9 | C10 | C12 | H1 | 126.5° | 122.8° |
| C9 | C10 | C12 | C17 | 4.3° | 175.0° |
| C9 | C10 | C12 | C13 | 123.3° | 65.0° |
| C9 | C10 | C12 | H2 | 120.5° | 55.0° |
| C9 | C10 | N3 | H13 | 176.4° | 179.7° |
| O1 | C9 | C10 | C12 | 67.3° | 61.4° |
| O1 | C9 | C10 | H1 | 59.1° | 61.4° |
| C10 | C12 | C17 | C13 | 128.5° | 120.0° |
| C10 | C12 | C17 | H2 | 116.1° | 120.0° |
| C10 | C12 | C13 | H2 | 116.1° | 120.0° |
| C10 | C12 | C17 | C16 | 177.8° | 180.0° |
| C10 | C12 | C13 | C14 | 175.2° | 180.0° |
| C10 | C12 | C13 | H3 | 54.8° | 60.0° |
| C10 | C12 | C13 | H4 | 64.5° | 60.0° |
| C10 | C12 | C17 | H11 | 57.4° | 60.0° |
| C10 | C12 | C17 | H12 | 61.8° | 60.0° |
| C12 | C10 | N3 | H13 | 61.9° | 61.8° |
| C17 | C12 | C13 | H2 | 115.4° | 120.0° |
| C12 | C17 | C16 | H11 | 120.4° | 120.0° |
| C12 | C17 | C16 | H12 | 120.4° | 120.0° |
| C17 | C12 | C13 | C14 | 56.3° | 60.0° |
| C12 | C17 | C16 | C15 | 7.0° | 60.0° |
| C17 | C12 | C10 | H1 | 130.8° | 52.2° |
| C17 | C12 | C13 | H3 | 176.7° | 180.0° |
| C17 | C12 | C13 | H4 | 64.1° | 60.0° |
| C12 | C17 | C16 | H9 | 113.3° | 60.0° |
| C12 | C17 | C16 | H10 | 127.3° | 180.0° |
| C12 | C17 | H11 | H12 | 118.9° | 120.0° |
| C13 | C12 | C17 | C16 | 49.3° | 60.0° |
| C12 | C13 | C14 | H3 | 120.4° | 120.0° |
| C12 | C13 | C14 | H4 | 120.4° | 120.1° |
| C12 | C13 | C14 | C15 | 5.1° | 60.0° |
| C13 | C12 | C10 | H1 | 3.2° | 172.2° |
| C12 | C13 | H3 | H4 | 118.8° | 120.0° |
| C12 | C13 | C14 | H5 | 115.3° | 59.9° |
| C12 | C13 | C14 | H6 | 125.4° | 180.0° |
| C13 | C12 | C17 | H11 | 71.1° | 60.0° |
| C13 | C12 | C17 | H12 | 169.7° | 180.0° |
| C17 | C16 | C15 | H9 | 120.3° | 120.0° |
| C17 | C16 | C15 | H10 | 120.3° | 120.0° |
| C17 | C16 | C15 | C14 | 58.6° | 60.0° |
| C16 | C17 | C12 | H2 | 66.1° | 60.0° |
| C17 | C16 | C15 | H7 | 178.8° | 180.0° |
| C17 | C16 | C15 | H8 | 61.6° | 60.0° |
| C17 | C16 | H9 | H10 | 119.0° | 120.1° |
| C16 | C17 | H11 | H12 | 118.8° | 120.0° |
| C13 | C14 | C15 | C16 | 51.6° | 60.0° |
| C13 | C14 | C15 | H5 | 120.3° | 120.0° |
| C13 | C14 | C15 | H6 | 120.4° | 120.0° |
| C14 | C13 | C12 | H2 | 59.1° | 60.0° |
| C14 | C13 | H3 | H4 | 118.8° | 120.0° |
| C13 | C14 | H5 | H6 | 119.0° | 120.1° |
| C13 | C14 | C15 | H7 | 171.8° | 180.0° |
| C13 | C14 | C15 | H8 | 68.6° | 60.0° |
| C16 | C15 | C14 | H7 | 120.2° | 120.0° |
| C16 | C15 | C14 | H8 | 120.2° | 120.0° |
| C16 | C15 | C14 | H5 | 171.9° | 60.0° |
| C16 | C15 | C14 | H6 | 68.8° | 180.0° |
| C16 | C15 | H7 | H8 | 119.3° | 120.0° |
| C15 | C16 | H9 | H10 | 119.0° | 120.0° |
| C15 | C16 | C17 | H11 | 127.4° | 60.0° |
| C15 | C16 | C17 | H12 | 113.4° | 180.0° |
| C15 | C14 | C13 | H3 | 125.5° | 180.0° |
| C15 | C14 | C13 | H4 | 115.3° | 60.0° |
| C15 | C14 | H5 | H6 | 119.0° | 120.0° |
| C14 | C15 | H7 | H8 | 119.3° | 120.0° |
| C14 | C15 | C16 | H9 | 61.7° | 60.0° |
| C14 | C15 | C16 | H10 | 178.9° | 180.0° |
| H1 | C10 | C12 | H2 | 113.0° | 67.8° |
| H1 | C10 | N3 | H13 | 58.5° | 61.1° |
| H2 | C12 | C13 | H3 | 61.3° | 60.0° |
| H2 | C12 | C13 | H4 | 179.4° | 179.9° |
| H2 | C12 | C17 | H11 | 173.6° | 179.9° |
| H2 | C12 | C17 | H12 | 54.3° | 60.0° |
| H3 | C13 | C14 | H5 | 5.2° | 60.1° |
| H3 | C13 | C14 | H6 | 114.2° | 60.0° |
| H4 | C13 | C14 | H5 | 124.4° | 180.0° |
| H4 | C13 | C14 | H6 | 5.0° | 59.9° |
| H5 | C14 | C15 | H7 | 67.9° | 60.0° |
| H5 | C14 | C15 | H8 | 51.7° | 180.0° |
| H6 | C14 | C15 | H7 | 51.5° | 60.0° |
| H6 | C14 | C15 | H8 | 171.0° | 59.9° |
| H7 | C15 | C16 | H9 | 58.5° | 60.0° |
| H7 | C15 | C16 | H10 | 60.8° | 60.0° |
| H8 | C15 | C16 | H9 | 178.0° | 180.0° |
| H8 | C15 | C16 | H10 | 58.7° | 59.9° |
| H9 | C16 | C17 | H11 | 7.1° | 180.0° |
| H9 | C16 | C17 | H12 | 126.3° | 60.0° |
| H10 | C16 | C17 | H11 | 112.3° | 59.9° |
| H10 | C16 | C17 | H12 | 6.9° | 60.0° |
| H14 | C | N | H15 | 1.1° | 0.3° |
