A1C5H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O1 | sing | 1.43Å | 1.41Å | |
| C13 | C6 | sing | 1.55Å | 1.52Å | |
| O1 | C12 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| F | C11 | sing | 1.40Å | 1.33Å | |
| C5 | O | sing | 1.44Å | 1.44Å | |
| C12 | C7 | sing | 1.55Å | 1.53Å | |
| O | C4 | sing | 1.37Å | 1.37Å | |
| C7 | N4 | sing | 1.45Å | 1.45Å | |
| N4 | C8 | sing | 1.38Å | 1.35Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C11 | F2 | sing | 1.40Å | 1.33Å | |
| C11 | F1 | sing | 1.40Å | 1.33Å | |
| C11 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C | N1 | sing | 1.41Å | 1.38Å | |
| C1 | N1 | sing | 1.42Å | 1.36Å | |
| C1 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C14 | C16 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.10Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | C6 | 105.5° | 106.4° |
| C13 | O1 | C12 | 106.7° | 111.7° |
| O1 | C13 | H7 | 110.5° | 110.1° |
| O1 | C13 | H8 | 110.5° | 110.1° |
| C13 | C6 | C5 | 111.6° | 110.4° |
| C13 | C6 | C7 | 103.0° | 104.5° |
| C13 | C6 | H4 | 109.0° | 110.0° |
| C6 | C13 | H7 | 110.4° | 110.3° |
| C6 | C13 | H8 | 110.5° | 109.8° |
| O1 | C12 | C7 | 105.7° | 107.7° |
| O1 | C12 | H12 | 110.4° | 109.8° |
| O1 | C12 | H13 | 110.4° | 109.9° |
| C5 | C6 | C7 | 115.2° | 109.5° |
| C6 | C5 | O | 108.0° | 107.2° |
| C6 | C5 | H2 | 109.8° | 109.9° |
| C6 | C5 | H3 | 109.9° | 110.0° |
| C5 | C6 | H4 | 109.1° | 110.6° |
| C6 | C7 | C12 | 104.4° | 104.6° |
| C6 | C7 | N4 | 113.9° | 112.2° |
| C7 | C6 | H4 | 108.8° | 111.8° |
| C6 | C7 | H5 | 108.2° | 108.6° |
| F | C11 | F2 | 107.0° | 109.5° |
| F | C11 | F1 | 106.0° | 109.4° |
| F | C11 | C9 | 112.6° | 109.5° |
| C5 | O | C4 | 121.9° | 116.4° |
| O | C5 | H2 | 109.8° | 109.9° |
| O | C5 | H3 | 109.8° | 109.9° |
| C12 | C7 | N4 | 112.4° | 110.7° |
| C12 | C7 | H5 | 108.3° | 108.8° |
| C7 | C12 | H12 | 110.4° | 109.8° |
| C7 | C12 | H13 | 110.4° | 109.8° |
| O | C4 | C2 | 121.7° | 125.6° |
| O | C4 | C1 | 132.3° | 126.4° |
| C7 | N4 | C8 | 121.2° | 125.4° |
| N4 | C7 | H5 | 109.3° | 111.6° |
| C7 | N4 | H11 | 106.5° | 117.3° |
| N4 | C8 | C9 | 120.8° | 119.4° |
| N4 | C8 | N | 118.2° | 122.5° |
| C8 | N4 | H11 | 106.5° | 117.4° |
| C3 | C2 | C4 | 130.8° | 125.7° |
| C3 | C2 | N3 | 119.0° | 125.8° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.4° |
| C2 | C3 | H16 | 109.4° | 109.5° |
| F2 | C11 | F1 | 104.1° | 109.5° |
| F2 | C11 | C9 | 113.0° | 109.5° |
| F1 | C11 | C9 | 113.4° | 109.4° |
| C11 | C9 | C8 | 124.6° | 120.4° |
| C11 | C9 | C10 | 119.9° | 120.4° |
| C9 | C8 | N | 120.9° | 118.2° |
| C8 | C9 | C10 | 115.4° | 119.2° |
| C8 | N | C | 117.7° | 120.6° |
| C2 | C4 | C1 | 105.7° | 108.0° |
| C4 | C2 | N3 | 110.1° | 108.5° |
| C4 | C1 | N1 | 131.8° | 128.7° |
| C4 | C1 | N2 | 106.5° | 107.3° |
| C9 | C10 | N5 | 124.1° | 119.0° |
| C9 | C10 | H6 | 118.0° | 120.5° |
| C2 | N3 | N2 | 105.4° | 108.4° |
| N | C | N5 | 126.3° | 122.1° |
| N | C | N1 | 113.9° | 122.7° |
| C10 | N5 | C | 115.5° | 120.9° |
| N5 | C10 | H6 | 117.9° | 120.5° |
| N5 | C | N1 | 119.7° | 115.2° |
| C | N1 | C1 | 128.2° | 115.5° |
| C | N1 | H1 | 115.9° | 122.2° |
| N1 | C1 | N2 | 121.7° | 124.0° |
| C1 | N1 | H1 | 115.9° | 122.3° |
| C1 | N2 | N3 | 112.3° | 107.7° |
| C1 | N2 | C14 | 127.2° | 126.1° |
| N3 | N2 | C14 | 119.8° | 126.1° |
| N2 | C14 | C15 | 116.7° | 117.5° |
| N2 | C14 | C16 | 118.1° | 117.5° |
| N2 | C14 | H17 | 116.8° | 115.6° |
| C15 | C14 | C16 | 60.3° | 60.0° |
| C14 | C15 | C16 | 59.9° | 60.0° |
| C14 | C15 | H9 | 120.0° | 117.5° |
| C14 | C15 | H10 | 120.0° | 117.5° |
| C15 | C14 | H17 | 116.5° | 117.4° |
| C14 | C16 | C15 | 59.8° | 60.0° |
| C16 | C14 | H17 | 116.5° | 117.5° |
| C14 | C16 | H18 | 120.0° | 117.5° |
| C14 | C16 | H19 | 120.0° | 117.5° |
| C16 | C15 | H9 | 120.0° | 117.5° |
| C16 | C15 | H10 | 120.0° | 117.5° |
| C15 | C16 | H18 | 120.0° | 117.5° |
| C15 | C16 | H19 | 120.0° | 117.5° |
| H2 | C5 | H3 | 109.4° | 109.9° |
| H7 | C13 | H8 | 109.5° | 110.1° |
| H9 | C15 | H10 | 109.5° | 115.6° |
| H12 | C12 | H13 | 109.5° | 109.8° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H16 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C6 | H7 | 119.4° | 119.4° |
| O1 | C13 | C6 | H8 | 119.4° | 119.1° |
| O1 | C13 | C6 | C5 | 96.4° | 140.6° |
| O1 | C13 | C6 | C7 | 27.7° | 23.0° |
| C13 | O1 | C12 | C7 | 34.9° | 6.9° |
| O1 | C13 | C6 | H4 | 143.1° | 97.1° |
| O1 | C13 | H7 | H8 | 121.9° | 121.5° |
| C13 | O1 | C12 | H12 | 154.3° | 126.4° |
| C13 | O1 | C12 | H13 | 84.6° | 112.7° |
| C6 | C13 | O1 | C12 | 39.8° | 19.0° |
| C13 | C6 | C5 | C7 | 117.0° | 114.5° |
| C13 | C6 | C5 | H4 | 120.4° | 121.9° |
| C13 | C6 | C7 | H4 | 115.5° | 118.9° |
| C13 | C6 | C5 | O | 156.3° | 173.4° |
| C13 | C6 | C7 | C12 | 6.8° | 18.5° |
| C13 | C6 | C7 | N4 | 116.2° | 138.5° |
| C13 | C6 | C5 | H2 | 36.5° | 67.2° |
| C13 | C6 | C5 | H3 | 83.9° | 54.0° |
| C13 | C6 | C7 | H5 | 122.1° | 97.6° |
| C6 | C13 | H7 | H8 | 121.8° | 121.4° |
| O1 | C12 | C7 | C6 | 16.0° | 8.1° |
| O1 | C12 | C7 | H12 | 119.4° | 119.5° |
| O1 | C12 | C7 | H13 | 119.4° | 119.6° |
| O1 | C12 | C7 | N4 | 140.0° | 129.1° |
| O1 | C12 | C7 | H5 | 99.1° | 107.9° |
| C12 | O1 | C13 | H7 | 79.6° | 100.6° |
| C12 | O1 | C13 | H8 | 159.1° | 137.9° |
| O1 | C12 | H12 | H13 | 121.7° | 120.9° |
| C5 | C6 | C7 | H4 | 122.8° | 122.9° |
| C6 | C5 | O | H2 | 119.8° | 119.4° |
| C6 | C5 | O | H3 | 119.8° | 119.5° |
| C5 | C6 | C7 | C12 | 114.9° | 136.7° |
| C6 | C5 | O | C4 | 131.7° | 166.9° |
| C5 | C6 | C7 | N4 | 122.1° | 103.2° |
| C6 | C5 | H2 | H3 | 120.7° | 121.2° |
| C5 | C6 | C7 | H5 | 0.4° | 20.7° |
| C5 | C6 | C13 | H7 | 144.2° | 21.2° |
| C5 | C6 | C13 | H8 | 23.0° | 100.3° |
| C7 | C6 | C5 | O | 86.7° | 58.9° |
| C6 | C7 | C12 | N4 | 124.0° | 121.0° |
| C6 | C7 | C12 | H5 | 115.2° | 115.9° |
| C6 | C7 | N4 | H5 | 121.2° | 122.2° |
| C6 | C7 | N4 | C8 | 78.8° | 74.2° |
| C7 | C6 | C5 | H2 | 153.5° | 178.3° |
| C7 | C6 | C5 | H3 | 33.0° | 60.5° |
| C7 | C6 | C13 | H7 | 91.7° | 96.4° |
| C7 | C6 | C13 | H8 | 147.1° | 142.1° |
| C6 | C7 | N4 | H11 | 159.5° | 105.7° |
| C6 | C7 | C12 | H12 | 135.4° | 111.5° |
| C6 | C7 | C12 | H13 | 103.4° | 127.7° |
| F | C11 | F2 | F1 | 112.0° | 120.0° |
| F | C11 | F2 | C9 | 124.6° | 120.1° |
| F | C11 | F1 | C9 | 124.1° | 120.0° |
| F | C11 | C9 | C8 | 71.0° | 59.9° |
| F | C11 | C9 | C10 | 107.4° | 120.0° |
| C5 | O | C4 | C2 | 52.4° | 4.8° |
| C5 | O | C4 | C1 | 134.9° | 176.1° |
| O | C5 | H2 | H3 | 120.6° | 121.0° |
| O | C5 | C6 | H4 | 35.9° | 64.7° |
| C12 | C7 | N4 | H5 | 120.3° | 121.4° |
| C12 | C7 | N4 | C8 | 162.6° | 169.4° |
| C12 | C7 | C6 | H4 | 122.4° | 100.3° |
| C12 | C7 | N4 | H11 | 41.0° | 10.7° |
| C7 | C12 | H12 | H13 | 121.8° | 120.8° |
| O | C4 | C2 | C3 | 2.2° | 1.2° |
| O | C4 | C2 | C1 | 174.4° | 179.2° |
| O | C4 | C2 | N3 | 174.5° | 178.9° |
| O | C4 | C1 | N1 | 6.4° | 1.0° |
| O | C4 | C1 | N2 | 172.2° | 178.8° |
| C4 | O | C5 | H2 | 108.5° | 73.7° |
| C4 | O | C5 | H3 | 11.9° | 47.4° |
| C7 | N4 | C8 | H11 | 121.6° | 179.9° |
| C7 | N4 | C8 | C9 | 177.6° | 176.8° |
| C7 | N4 | C8 | N | 1.4° | 2.0° |
| N4 | C7 | C6 | H4 | 0.6° | 19.7° |
| N4 | C7 | C12 | H12 | 100.6° | 9.5° |
| N4 | C7 | C12 | H13 | 20.6° | 111.3° |
| N4 | C8 | C9 | C11 | 3.6° | 2.7° |
| N4 | C8 | C9 | N | 176.1° | 178.9° |
| N4 | C8 | C9 | C10 | 174.9° | 177.4° |
| N4 | C8 | N | C | 173.7° | 177.2° |
| C8 | N4 | C7 | H5 | 42.3° | 48.0° |
| C3 | C2 | C4 | N3 | 176.8° | 179.9° |
| C3 | C2 | C4 | C1 | 176.6° | 179.6° |
| C3 | C2 | N3 | N2 | 175.7° | 179.8° |
| C2 | C3 | H14 | H15 | 120.0° | 119.9° |
| C2 | C3 | H14 | H16 | 120.0° | 120.0° |
| C2 | C3 | H15 | H16 | 119.9° | 120.0° |
| F2 | C11 | F1 | C9 | 123.2° | 120.0° |
| F2 | C11 | C9 | C8 | 50.5° | 180.0° |
| F2 | C11 | C9 | C10 | 131.2° | 0.0° |
| F1 | C11 | C9 | C8 | 168.6° | 60.0° |
| F1 | C11 | C9 | C10 | 13.0° | 120.0° |
| C11 | C9 | C8 | C10 | 178.4° | 179.9° |
| C11 | C9 | C8 | N | 179.7° | 178.4° |
| C11 | C9 | C10 | N5 | 178.2° | 179.8° |
| C11 | C9 | C10 | H6 | 1.9° | 0.2° |
| C9 | C8 | N | C | 2.5° | 1.7° |
| C8 | C9 | C10 | N5 | 0.3° | 0.1° |
| C8 | C9 | C10 | H6 | 179.6° | 179.9° |
| C9 | C8 | N4 | H11 | 60.7° | 3.3° |
| N | C8 | C9 | C10 | 1.3° | 1.5° |
| C8 | N | C | N5 | 2.4° | 0.4° |
| C8 | N | C | N1 | 174.8° | 178.1° |
| N | C8 | N4 | H11 | 123.0° | 177.9° |
| C2 | C4 | C1 | N1 | 180.0° | 179.8° |
| C2 | C4 | C1 | N2 | 1.4° | 0.4° |
| C4 | C2 | N3 | N2 | 1.5° | 0.1° |
| C4 | C2 | C3 | H14 | 176.5° | 83.0° |
| C4 | C2 | C3 | H15 | 56.5° | 157.0° |
| C4 | C2 | C3 | H16 | 63.5° | 37.0° |
| C1 | C4 | C2 | N3 | 0.1° | 0.3° |
| C4 | C1 | N1 | C | 31.8° | 13.8° |
| C4 | C1 | N1 | N2 | 178.5° | 179.7° |
| C4 | C1 | N2 | N3 | 2.4° | 0.3° |
| C4 | C1 | N2 | C14 | 167.7° | 179.7° |
| C4 | C1 | N1 | H1 | 148.2° | 166.5° |
| C9 | C10 | N5 | H6 | 180.0° | 180.0° |
| C9 | C10 | N5 | C | 0.6° | 1.2° |
| C2 | N3 | N2 | C1 | 2.5° | 0.2° |
| C2 | N3 | N2 | C14 | 168.5° | 179.9° |
| N3 | C2 | C3 | H14 | 0.0° | 96.9° |
| N3 | C2 | C3 | H15 | 120.0° | 23.1° |
| N3 | C2 | C3 | H16 | 120.0° | 143.1° |
| N | C | N5 | C10 | 0.8° | 1.1° |
| N | C | N5 | N1 | 177.0° | 178.6° |
| N | C | N1 | C1 | 5.4° | 5.9° |
| N | C | N1 | H1 | 174.6° | 173.8° |
| C10 | N5 | C | N1 | 176.2° | 179.7° |
| N5 | C | N1 | C1 | 171.9° | 175.5° |
| N5 | C | N1 | H1 | 8.1° | 4.8° |
| C | N5 | C10 | H6 | 179.4° | 178.8° |
| C | N1 | C1 | H1 | 180.0° | 179.7° |
| C | N1 | C1 | N2 | 149.8° | 166.5° |
| N1 | C1 | N2 | N3 | 178.8° | 179.9° |
| N1 | C1 | N2 | C14 | 11.1° | 0.0° |
| C1 | N2 | N3 | C14 | 170.9° | 179.9° |
| C1 | N2 | C14 | C15 | 146.8° | 120.1° |
| C1 | N2 | C14 | C16 | 78.0° | 171.3° |
| N2 | C1 | N1 | H1 | 30.3° | 13.2° |
| C1 | N2 | C14 | H17 | 68.8° | 25.6° |
| N3 | N2 | C14 | C15 | 43.7° | 60.0° |
| N3 | N2 | C14 | C16 | 112.6° | 8.6° |
| N3 | N2 | C14 | H17 | 100.7° | 154.3° |
| N2 | C14 | C15 | C16 | 108.6° | 107.5° |
| N2 | C14 | C15 | H17 | 144.5° | 145.0° |
| N2 | C14 | C16 | H17 | 146.8° | 145.1° |
| N2 | C14 | C15 | H9 | 141.9° | 145.0° |
| N2 | C14 | C15 | H10 | 0.8° | 0.0° |
| N2 | C14 | C16 | H18 | 3.1° | 145.0° |
| N2 | C14 | C16 | H19 | 144.2° | 0.0° |
| C15 | C14 | C16 | H17 | 106.8° | 107.4° |
| C14 | C15 | C16 | H9 | 109.4° | 107.5° |
| C14 | C15 | C16 | H10 | 109.5° | 107.5° |
| C14 | C15 | H9 | H10 | 144.8° | 145.7° |
| C15 | C14 | C16 | H18 | 109.4° | 107.5° |
| C15 | C14 | C16 | H19 | 109.4° | 107.5° |
| C14 | C16 | H18 | H19 | 144.8° | 145.7° |
| C16 | C15 | H9 | H10 | 144.8° | 145.7° |
| C15 | C16 | H18 | H19 | 144.9° | 145.7° |
| H2 | C5 | C6 | H4 | 83.9° | 54.7° |
| H3 | C5 | C6 | H4 | 155.7° | 175.9° |
| H4 | C6 | C7 | H5 | 122.4° | 143.6° |
| H4 | C6 | C13 | H7 | 23.7° | 143.5° |
| H4 | C6 | C13 | H8 | 97.5° | 22.0° |
| H5 | C7 | N4 | H11 | 79.3° | 132.1° |
| H5 | C7 | C12 | H12 | 20.3° | 132.6° |
| H5 | C7 | C12 | H13 | 141.5° | 11.7° |
| H9 | C15 | C14 | H17 | 2.6° | 0.0° |
| H9 | C15 | C16 | H18 | 141.2° | 0.0° |
| H9 | C15 | C16 | H19 | 0.0° | 145.0° |
| H10 | C15 | C14 | H17 | 143.7° | 145.0° |
| H10 | C15 | C16 | H18 | 0.1° | 145.1° |
| H10 | C15 | C16 | H19 | 141.1° | 0.0° |
| H14 | C3 | H15 | H16 | 120.0° | 120.1° |
| H17 | C14 | C16 | H18 | 143.7° | 0.1° |
| H17 | C14 | C16 | H19 | 2.6° | 145.1° |
