A1CX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.54Å | 1.54Å | |
| C4 | O1 | sing | 1.46Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C5 | sing | 1.34Å | 1.34Å | |
| N1 | C5 | sing | 1.34Å | 1.38Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C5 | O2 | doub | 1.22Å | 1.23Å | |
| N2 | C6 | sing | 1.38Å | 1.39Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C8 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | F3 | sing | 1.40Å | 1.33Å | |
| C15 | F2 | sing | 1.40Å | 1.33Å | |
| C15 | F1 | sing | 1.40Å | 1.33Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 111.7° | 110.6° |
| C3 | C2 | C1 | 111.7° | 110.5° |
| C3 | C2 | N1 | 109.0° | 110.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C4 | O1 | 104.9° | 104.0° |
| C4 | C2 | C1 | 111.6° | 110.6° |
| C4 | C2 | N1 | 100.4° | 103.9° |
| C2 | C4 | H7 | 110.6° | 110.5° |
| C2 | C4 | H8 | 110.6° | 110.5° |
| C4 | O1 | C5 | 114.1° | 109.4° |
| O1 | C4 | H7 | 110.6° | 110.5° |
| O1 | C4 | H8 | 110.6° | 110.6° |
| C1 | C2 | N1 | 111.8° | 110.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C5 | 114.6° | 108.9° |
| C2 | N1 | N2 | 121.4° | 125.6° |
| O1 | C5 | N1 | 106.0° | 113.8° |
| O1 | C5 | O2 | 125.9° | 123.2° |
| C5 | N1 | N2 | 124.0° | 125.5° |
| N1 | C5 | O2 | 128.2° | 123.0° |
| N1 | N2 | C6 | 122.5° | 120.0° |
| N1 | N2 | H9 | 106.1° | 120.0° |
| N2 | C6 | N3 | 118.8° | 120.8° |
| N2 | C6 | C9 | 121.7° | 120.8° |
| C6 | N2 | H9 | 106.1° | 120.0° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C12 | C11 | H11 | 119.6° | 120.2° |
| C11 | C10 | C9 | 135.3° | 133.7° |
| C11 | C10 | C16 | 117.8° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.6° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | H13 | 119.9° | 119.7° |
| N3 | C6 | C9 | 119.5° | 118.5° |
| C6 | N3 | C7 | 118.7° | 120.8° |
| C6 | C9 | C10 | 138.4° | 134.7° |
| C6 | C9 | C8 | 115.5° | 118.8° |
| C9 | C10 | C16 | 106.8° | 106.3° |
| C10 | C9 | C8 | 106.1° | 106.6° |
| C10 | C16 | C14 | 121.5° | 119.4° |
| C10 | C16 | N5 | 108.8° | 108.3° |
| N3 | C7 | N4 | 128.0° | 122.7° |
| N3 | C7 | H10 | 116.0° | 118.6° |
| C9 | C8 | N4 | 124.8° | 118.4° |
| C9 | C8 | N5 | 110.1° | 108.4° |
| C13 | C14 | C16 | 119.1° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 119.7° |
| C14 | C16 | N5 | 129.7° | 132.3° |
| C16 | C14 | C15 | 120.0° | 120.0° |
| C16 | N5 | C8 | 108.2° | 110.4° |
| C16 | N5 | H14 | 125.9° | 124.8° |
| C7 | N4 | C8 | 113.5° | 120.9° |
| N4 | C7 | H10 | 116.0° | 118.7° |
| C14 | C15 | F3 | 112.2° | 109.5° |
| C14 | C15 | F2 | 109.0° | 109.4° |
| C14 | C15 | F1 | 110.1° | 109.5° |
| N4 | C8 | N5 | 125.1° | 133.2° |
| C8 | N5 | H14 | 125.9° | 124.8° |
| F3 | C15 | F2 | 108.3° | 109.5° |
| F3 | C15 | F1 | 108.5° | 109.5° |
| F2 | C15 | F1 | 108.7° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C1 | 125.8° | 122.7° |
| C3 | C2 | C4 | N1 | 115.5° | 118.6° |
| C3 | C2 | C4 | O1 | 113.0° | 118.5° |
| C3 | C2 | C1 | N1 | 122.5° | 122.7° |
| C3 | C2 | N1 | C5 | 115.0° | 118.6° |
| C3 | C2 | N1 | N2 | 64.2° | 61.4° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.7° |
| C3 | C2 | C1 | H2 | 60.0° | 179.3° |
| C3 | C2 | C1 | H3 | 60.0° | 59.3° |
| C3 | C2 | C4 | H7 | 6.3° | 0.1° |
| C3 | C2 | C4 | H8 | 127.7° | 122.8° |
| C2 | C4 | O1 | H7 | 119.3° | 118.6° |
| C2 | C4 | O1 | H8 | 119.3° | 118.6° |
| C4 | C2 | C1 | N1 | 111.7° | 114.5° |
| C2 | C4 | O1 | C5 | 2.0° | 0.1° |
| C4 | C2 | N1 | C5 | 2.4° | 0.0° |
| C4 | C2 | N1 | N2 | 178.4° | 179.9° |
| C4 | C2 | C3 | H4 | 180.0° | 63.4° |
| C4 | C2 | C3 | H6 | 60.0° | 56.5° |
| C4 | C2 | C3 | H5 | 60.0° | 176.6° |
| C4 | C2 | C1 | H1 | 54.2° | 176.5° |
| C4 | C2 | C1 | H2 | 65.8° | 56.5° |
| C4 | C2 | C1 | H3 | 174.2° | 63.5° |
| C2 | C4 | H7 | H8 | 122.1° | 122.7° |
| O1 | C4 | C2 | C1 | 121.2° | 118.7° |
| O1 | C4 | C2 | N1 | 2.5° | 0.1° |
| C4 | O1 | C5 | N1 | 0.5° | 0.1° |
| C4 | O1 | C5 | O2 | 179.9° | 179.9° |
| O1 | C4 | H7 | H8 | 122.1° | 122.8° |
| C1 | C2 | N1 | C5 | 121.0° | 118.7° |
| C1 | C2 | N1 | N2 | 59.9° | 61.3° |
| C1 | C2 | C3 | H4 | 54.2° | 59.3° |
| C1 | C2 | C3 | H6 | 65.8° | 179.3° |
| C1 | C2 | C3 | H5 | 174.2° | 60.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H7 | 119.6° | 122.7° |
| C1 | C2 | C4 | H8 | 1.9° | 0.1° |
| C2 | N1 | C5 | O1 | 1.4° | 0.0° |
| C2 | N1 | C5 | N2 | 179.1° | 180.0° |
| C2 | N1 | C5 | O2 | 178.3° | 180.0° |
| C2 | N1 | N2 | C6 | 117.9° | 105.0° |
| C2 | N1 | N2 | H9 | 3.9° | 74.7° |
| N1 | C2 | C3 | H4 | 70.0° | 178.0° |
| N1 | C2 | C3 | H6 | 170.1° | 58.0° |
| N1 | C2 | C3 | H5 | 50.1° | 62.1° |
| N1 | C2 | C1 | H1 | 57.5° | 62.0° |
| N1 | C2 | C1 | H2 | 177.5° | 58.0° |
| N1 | C2 | C1 | H3 | 62.5° | 178.0° |
| N1 | C2 | C4 | H7 | 121.7° | 118.7° |
| N1 | C2 | C4 | H8 | 116.8° | 118.6° |
| O1 | C5 | N1 | O2 | 179.6° | 180.0° |
| O1 | C5 | N1 | N2 | 179.5° | 180.0° |
| C5 | O1 | C4 | H7 | 121.3° | 118.7° |
| C5 | O1 | C4 | H8 | 117.3° | 118.5° |
| C5 | N1 | N2 | C6 | 63.0° | 75.1° |
| C5 | N1 | N2 | H9 | 175.2° | 105.2° |
| N2 | N1 | C5 | O2 | 0.9° | 0.1° |
| N1 | N2 | C6 | H9 | 121.8° | 179.7° |
| N1 | N2 | C6 | N3 | 21.5° | 0.3° |
| N1 | N2 | C6 | C9 | 158.6° | 179.5° |
| N2 | C6 | N3 | C9 | 180.0° | 179.8° |
| N2 | C6 | C9 | C10 | 0.2° | 0.1° |
| N2 | C6 | N3 | C7 | 179.9° | 180.0° |
| N2 | C6 | C9 | C8 | 179.9° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.9° | 180.0° |
| C12 | C11 | C10 | C16 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C6 | 0.2° | 0.1° |
| C11 | C10 | C9 | C16 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C11 | C10 | C16 | C14 | 0.1° | 0.1° |
| C11 | C10 | C16 | N5 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C16 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| N3 | C6 | C9 | C10 | 179.8° | 179.7° |
| N3 | C6 | C9 | C8 | 0.0° | 0.2° |
| C6 | N3 | C7 | N4 | 0.0° | 0.0° |
| N3 | C6 | N2 | H9 | 100.3° | 180.0° |
| C6 | N3 | C7 | H10 | 180.0° | 179.7° |
| C6 | C9 | C10 | C8 | 179.9° | 179.9° |
| C6 | C9 | C10 | C16 | 180.0° | 179.9° |
| C9 | C6 | N3 | C7 | 0.0° | 0.3° |
| C6 | C9 | C8 | N4 | 0.0° | 0.0° |
| C6 | C9 | C8 | N5 | 179.9° | 180.0° |
| C9 | C6 | N2 | H9 | 79.6° | 0.3° |
| C9 | C10 | C16 | C14 | 180.0° | 179.9° |
| C9 | C10 | C16 | N5 | 0.2° | 0.0° |
| C10 | C9 | C8 | N4 | 179.9° | 180.0° |
| C10 | C9 | C8 | N5 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 0.1° | 0.1° |
| C16 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C16 | C14 | C13 | 0.1° | 0.1° |
| C10 | C16 | C14 | N5 | 179.8° | 179.9° |
| C10 | C16 | C14 | C15 | 179.8° | 180.0° |
| C10 | C16 | N5 | C8 | 0.2° | 0.0° |
| C16 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C16 | N5 | H14 | 179.8° | 180.0° |
| N3 | C7 | N4 | H10 | 180.0° | 179.7° |
| N3 | C7 | N4 | C8 | 0.0° | 0.3° |
| C9 | C8 | N5 | C16 | 0.1° | 0.0° |
| C9 | C8 | N4 | C7 | 0.0° | 0.3° |
| C9 | C8 | N4 | N5 | 179.8° | 180.0° |
| C9 | C8 | N5 | H14 | 179.9° | 180.0° |
| C13 | C14 | C16 | C15 | 179.6° | 179.9° |
| C13 | C14 | C16 | N5 | 179.9° | 180.0° |
| C13 | C14 | C15 | F3 | 4.0° | 0.0° |
| C13 | C14 | C15 | F2 | 115.9° | 120.1° |
| C13 | C14 | C15 | F1 | 124.9° | 120.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C16 | N5 | C8 | 180.0° | 179.9° |
| C16 | C14 | C15 | F3 | 176.4° | 179.9° |
| C16 | C14 | C15 | F2 | 63.7° | 60.1° |
| C16 | C14 | C15 | F1 | 55.4° | 59.9° |
| C16 | C14 | C13 | H13 | 179.9° | 179.9° |
| C14 | C16 | N5 | H14 | 0.0° | 0.1° |
| N5 | C16 | C14 | C15 | 0.4° | 0.1° |
| C16 | N5 | C8 | N4 | 180.0° | 179.9° |
| C16 | N5 | C8 | H14 | 180.0° | 180.0° |
| C7 | N4 | C8 | N5 | 179.8° | 179.7° |
| C14 | C15 | F3 | F2 | 120.3° | 120.0° |
| C14 | C15 | F3 | F1 | 121.9° | 120.0° |
| C14 | C15 | F2 | F1 | 120.0° | 120.0° |
| C15 | C14 | C13 | H13 | 0.3° | 0.0° |
| C8 | N4 | C7 | H10 | 180.0° | 180.0° |
| N4 | C8 | N5 | H14 | 0.0° | 0.0° |
| F3 | C15 | F2 | F1 | 117.7° | 120.0° |
| H4 | C3 | H6 | H5 | 120.0° | 120.0° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
