A1C5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C3 | sing | 1.52Å | 1.53Å | |
| C6 | O | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| O | C7 | sing | 1.36Å | 1.35Å | |
| C3 | N | sing | 1.48Å | 1.61Å | |
| N | C2 | sing | 1.40Å | 1.47Å | |
| CL | C1 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | N5 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.38Å | |
| C8 | N1 | sing | 1.42Å | 1.37Å | |
| C8 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| N4 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C12 | sing | 1.47Å | 1.48Å | |
| O1 | C15 | sing | 1.43Å | 1.44Å | |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| N | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C3 | 115.1° | 108.6° |
| C5 | C6 | O | 109.0° | 108.8° |
| C6 | C5 | H5 | 108.0° | 109.6° |
| C6 | C5 | H6 | 108.1° | 109.6° |
| C5 | C6 | H7 | 109.6° | 109.6° |
| C5 | C6 | H8 | 109.6° | 109.5° |
| C5 | C3 | C4 | 112.2° | 109.6° |
| C5 | C3 | N | 109.2° | 108.5° |
| C3 | C5 | H5 | 108.1° | 109.2° |
| C3 | C5 | H6 | 108.1° | 110.1° |
| C5 | C3 | H22 | 108.8° | 109.5° |
| C6 | O | C7 | 118.8° | 116.6° |
| O | C6 | H7 | 109.6° | 109.6° |
| O | C6 | H8 | 109.6° | 109.6° |
| C4 | C3 | N | 109.6° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C4 | C3 | H22 | 109.0° | 109.5° |
| O | C7 | N5 | 123.1° | 124.7° |
| O | C7 | C8 | 126.9° | 126.8° |
| C3 | N | C2 | 117.0° | 116.5° |
| N | C3 | H22 | 107.8° | 110.2° |
| C3 | N | H23 | 107.6° | 121.8° |
| N | C2 | C1 | 123.3° | 117.8° |
| N | C2 | N2 | 118.6° | 123.3° |
| C2 | N | H23 | 107.6° | 121.7° |
| CL | C1 | C2 | 119.6° | 120.7° |
| CL | C1 | C | 120.9° | 120.7° |
| C1 | C2 | N2 | 117.8° | 118.9° |
| C2 | C1 | C | 119.3° | 118.6° |
| C2 | N2 | C9 | 118.2° | 120.8° |
| N5 | C7 | C8 | 109.9° | 108.4° |
| C7 | N5 | N4 | 104.8° | 108.3° |
| C7 | C8 | N1 | 126.2° | 129.1° |
| C7 | C8 | C10 | 107.5° | 107.7° |
| C1 | C | N3 | 122.4° | 119.1° |
| C1 | C | H13 | 118.8° | 120.4° |
| N5 | N4 | C10 | 112.6° | 108.0° |
| N5 | N4 | C12 | 119.1° | 126.0° |
| N2 | C9 | N3 | 126.9° | 121.3° |
| N2 | C9 | N1 | 115.3° | 123.1° |
| C | N3 | C9 | 115.3° | 121.2° |
| N3 | C | H13 | 118.8° | 120.5° |
| N3 | C9 | N1 | 117.6° | 115.6° |
| C9 | N1 | C8 | 130.0° | 117.8° |
| C9 | N1 | H1 | 115.0° | 121.1° |
| N1 | C8 | C10 | 126.3° | 123.3° |
| C8 | N1 | H1 | 115.0° | 121.1° |
| C8 | C10 | N4 | 105.1° | 107.6° |
| C8 | C10 | C11 | 130.5° | 126.2° |
| C15 | C16 | C12 | 109.2° | 109.2° |
| C16 | C15 | O1 | 111.4° | 109.4° |
| C16 | C15 | H11 | 109.0° | 109.5° |
| C16 | C15 | H12 | 109.0° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C16 | C12 | N4 | 110.7° | 109.5° |
| C16 | C12 | C13 | 111.7° | 109.0° |
| C16 | C12 | H17 | 107.7° | 109.6° |
| C12 | C16 | H18 | 109.5° | 109.6° |
| C12 | C16 | H19 | 109.5° | 109.5° |
| C10 | N4 | C12 | 128.3° | 126.0° |
| N4 | C10 | C11 | 124.3° | 126.2° |
| N4 | C12 | C13 | 110.7° | 109.5° |
| N4 | C12 | H17 | 108.3° | 109.5° |
| C15 | O1 | C14 | 110.5° | 114.1° |
| O1 | C15 | H11 | 109.0° | 109.5° |
| O1 | C15 | H12 | 109.0° | 109.5° |
| O1 | C14 | C13 | 111.4° | 109.4° |
| O1 | C14 | H20 | 109.0° | 109.5° |
| O1 | C14 | H21 | 109.0° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C12 | C13 | C14 | 109.5° | 109.2° |
| C12 | C13 | H9 | 109.5° | 109.6° |
| C12 | C13 | H10 | 109.4° | 109.6° |
| C13 | C12 | H17 | 107.6° | 109.5° |
| C14 | C13 | H9 | 109.5° | 109.5° |
| C14 | C13 | H10 | 109.4° | 109.5° |
| C13 | C14 | H20 | 109.0° | 109.5° |
| C13 | C14 | H21 | 109.0° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.7° |
| H7 | C6 | H8 | 109.5° | 109.7° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.6° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C3 | H5 | 120.8° | 119.4° |
| C6 | C5 | C3 | H6 | 120.8° | 120.0° |
| C5 | C6 | O | H7 | 119.9° | 119.8° |
| C5 | C6 | O | H8 | 119.9° | 119.7° |
| C6 | C5 | C3 | C4 | 111.5° | 136.9° |
| C5 | C6 | O | C7 | 131.2° | 129.0° |
| C6 | C5 | C3 | N | 126.7° | 103.7° |
| C6 | C5 | H5 | H6 | 117.5° | 120.4° |
| C5 | C6 | H7 | H8 | 120.2° | 120.3° |
| C6 | C5 | C3 | H22 | 9.2° | 16.7° |
| C3 | C5 | C6 | O | 90.3° | 176.2° |
| C5 | C3 | C4 | N | 121.5° | 118.9° |
| C5 | C3 | C4 | H22 | 120.6° | 120.2° |
| C5 | C3 | N | H22 | 118.1° | 119.9° |
| C5 | C3 | N | C2 | 73.6° | 21.3° |
| C5 | C3 | C4 | H2 | 180.0° | 60.0° |
| C5 | C3 | C4 | H3 | 60.0° | 180.0° |
| C5 | C3 | C4 | H4 | 60.0° | 60.0° |
| C3 | C5 | H5 | H6 | 117.5° | 120.8° |
| C3 | C5 | C6 | H7 | 149.7° | 64.0° |
| C3 | C5 | C6 | H8 | 29.6° | 56.4° |
| C5 | C3 | N | H23 | 165.3° | 158.8° |
| C6 | O | C7 | N5 | 41.1° | 95.1° |
| C6 | O | C7 | C8 | 142.4° | 86.8° |
| O | C6 | C5 | H5 | 148.8° | 64.6° |
| O | C6 | C5 | H6 | 30.5° | 55.8° |
| O | C6 | H7 | H8 | 120.2° | 120.4° |
| C4 | C3 | N | H22 | 118.6° | 120.5° |
| C4 | C3 | N | C2 | 163.1° | 140.8° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 9.3° | 17.5° |
| C4 | C3 | C5 | H6 | 127.6° | 103.1° |
| C4 | C3 | N | H23 | 42.0° | 39.3° |
| O | C7 | N5 | C8 | 177.1° | 178.4° |
| O | C7 | N5 | N4 | 176.2° | 177.4° |
| O | C7 | C8 | N1 | 6.2° | 3.7° |
| O | C7 | C8 | C10 | 175.4° | 177.0° |
| C7 | O | C6 | H7 | 108.8° | 111.3° |
| C7 | O | C6 | H8 | 11.3° | 9.2° |
| C3 | N | C2 | H23 | 121.1° | 179.9° |
| C3 | N | C2 | C1 | 169.3° | 176.8° |
| C3 | N | C2 | N2 | 4.3° | 5.0° |
| N | C3 | C4 | H2 | 58.5° | 58.8° |
| N | C3 | C4 | H3 | 178.5° | 61.1° |
| N | C3 | C4 | H4 | 61.5° | 178.8° |
| N | C3 | C5 | H5 | 112.5° | 136.9° |
| N | C3 | C5 | H6 | 5.9° | 16.3° |
| N | C2 | C1 | CL | 4.7° | 2.5° |
| N | C2 | C1 | N2 | 173.6° | 178.3° |
| N | C2 | C1 | C | 170.8° | 177.5° |
| N | C2 | N2 | C9 | 170.0° | 175.7° |
| C2 | N | C3 | H22 | 44.5° | 98.7° |
| CL | C1 | C2 | C | 175.6° | 180.0° |
| CL | C1 | C2 | N2 | 178.4° | 179.2° |
| CL | C1 | C | N3 | 176.1° | 179.4° |
| CL | C1 | C | H13 | 3.9° | 0.5° |
| C1 | C2 | N2 | C9 | 4.0° | 2.5° |
| C2 | C1 | C | N3 | 0.5° | 0.6° |
| C2 | C1 | C | H13 | 179.5° | 179.4° |
| C1 | C2 | N | H23 | 69.6° | 3.1° |
| N2 | C2 | C1 | C | 2.8° | 0.8° |
| C2 | N2 | C9 | N3 | 3.2° | 2.9° |
| C2 | N2 | C9 | N1 | 171.3° | 175.8° |
| N2 | C2 | N | H23 | 116.8° | 175.1° |
| N5 | C7 | C8 | N1 | 176.9° | 178.0° |
| N5 | C7 | C8 | C10 | 1.5° | 1.3° |
| C7 | N5 | N4 | C10 | 0.0° | 0.3° |
| C7 | N5 | N4 | C12 | 179.9° | 179.7° |
| C8 | C7 | N5 | N4 | 0.9° | 1.0° |
| C7 | C8 | N1 | C9 | 42.2° | 64.7° |
| C7 | C8 | N1 | C10 | 178.1° | 179.2° |
| C7 | C8 | C10 | N4 | 1.4° | 1.1° |
| C7 | C8 | C10 | C11 | 175.6° | 178.9° |
| C7 | C8 | N1 | H1 | 137.8° | 115.0° |
| C1 | C | N3 | H13 | 180.0° | 180.0° |
| C1 | C | N3 | C9 | 0.5° | 0.3° |
| N5 | N4 | C10 | C8 | 0.9° | 0.6° |
| N5 | N4 | C12 | C16 | 66.0° | 59.6° |
| N5 | N4 | C10 | C12 | 179.9° | 180.0° |
| N5 | N4 | C10 | C11 | 176.3° | 179.4° |
| N5 | N4 | C12 | C13 | 58.5° | 60.0° |
| N5 | N4 | C12 | H17 | 176.2° | 179.9° |
| N2 | C9 | N3 | C | 0.9° | 1.5° |
| N2 | C9 | N3 | N1 | 174.4° | 178.8° |
| N2 | C9 | N1 | C8 | 0.4° | 56.5° |
| N2 | C9 | N1 | H1 | 179.6° | 123.2° |
| C | N3 | C9 | N1 | 173.5° | 177.3° |
| N3 | C9 | N1 | C8 | 175.5° | 124.7° |
| N3 | C9 | N1 | H1 | 4.5° | 55.6° |
| C9 | N3 | C | H13 | 179.5° | 179.8° |
| C9 | N1 | C8 | H1 | 180.0° | 179.7° |
| C9 | N1 | C8 | C10 | 135.9° | 114.5° |
| N1 | C8 | C10 | N4 | 177.0° | 178.2° |
| N1 | C8 | C10 | C11 | 6.0° | 1.8° |
| C8 | C10 | N4 | C11 | 177.2° | 180.0° |
| C8 | C10 | N4 | C12 | 179.0° | 179.4° |
| C10 | C8 | N1 | H1 | 44.2° | 65.8° |
| C8 | C10 | C11 | H14 | 88.0° | 90.0° |
| C8 | C10 | C11 | H15 | 151.9° | 150.0° |
| C8 | C10 | C11 | H16 | 32.0° | 30.0° |
| C15 | C16 | C12 | H18 | 119.9° | 119.9° |
| C15 | C16 | C12 | H19 | 120.0° | 119.9° |
| C15 | C16 | C12 | N4 | 175.1° | 176.9° |
| C16 | C15 | O1 | H11 | 120.3° | 120.0° |
| C16 | C15 | O1 | H12 | 120.3° | 120.0° |
| C16 | C15 | O1 | C14 | 63.0° | 61.1° |
| C15 | C16 | C12 | C13 | 51.3° | 57.0° |
| C16 | C15 | H11 | H12 | 119.1° | 120.0° |
| C15 | C16 | C12 | H17 | 66.7° | 62.9° |
| C15 | C16 | H18 | H19 | 120.2° | 120.1° |
| C16 | C12 | N4 | C10 | 114.1° | 120.5° |
| C16 | C12 | N4 | C13 | 124.4° | 119.6° |
| C16 | C12 | N4 | H17 | 117.8° | 120.3° |
| C12 | C16 | C15 | O1 | 56.7° | 57.6° |
| C16 | C12 | C13 | H17 | 118.0° | 120.0° |
| C16 | C12 | C13 | C14 | 51.1° | 57.0° |
| C16 | C12 | C13 | H9 | 68.9° | 62.9° |
| C16 | C12 | C13 | H10 | 171.1° | 176.9° |
| C12 | C16 | C15 | H11 | 63.6° | 62.3° |
| C12 | C16 | C15 | H12 | 177.0° | 177.6° |
| C12 | C16 | H18 | H19 | 120.1° | 120.2° |
| C10 | N4 | C12 | C13 | 121.5° | 120.0° |
| N4 | C10 | C11 | H14 | 88.5° | 90.0° |
| N4 | C10 | C11 | H15 | 31.6° | 30.0° |
| N4 | C10 | C11 | H16 | 151.5° | 150.0° |
| C10 | N4 | C12 | H17 | 3.7° | 0.2° |
| C12 | N4 | C10 | C11 | 3.8° | 0.6° |
| N4 | C12 | C13 | H17 | 118.2° | 120.1° |
| N4 | C12 | C13 | C14 | 174.9° | 176.9° |
| N4 | C12 | C13 | H9 | 54.9° | 57.0° |
| N4 | C12 | C13 | H10 | 65.1° | 63.2° |
| N4 | C12 | C16 | H18 | 55.2° | 57.0° |
| N4 | C12 | C16 | H19 | 64.9° | 63.2° |
| C15 | O1 | C14 | C13 | 62.6° | 61.2° |
| O1 | C15 | H11 | H12 | 119.1° | 120.0° |
| O1 | C15 | C16 | H18 | 63.2° | 62.3° |
| O1 | C15 | C16 | H19 | 176.7° | 177.5° |
| C15 | O1 | C14 | H20 | 57.7° | 178.8° |
| C15 | O1 | C14 | H21 | 177.1° | 58.8° |
| O1 | C14 | C13 | C12 | 56.2° | 57.6° |
| O1 | C14 | C13 | H20 | 120.3° | 120.0° |
| O1 | C14 | C13 | H21 | 120.3° | 120.0° |
| O1 | C14 | C13 | H9 | 63.8° | 62.3° |
| O1 | C14 | C13 | H10 | 176.2° | 177.6° |
| C14 | O1 | C15 | H11 | 57.3° | 58.8° |
| C14 | O1 | C15 | H12 | 176.7° | 178.8° |
| O1 | C14 | H20 | H21 | 119.1° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H16 | 120.0° | 120.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | C14 | H9 | 120.0° | 119.9° |
| C12 | C13 | C14 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.3° |
| C13 | C12 | C16 | H18 | 68.7° | 62.9° |
| C13 | C12 | C16 | H19 | 171.2° | 176.9° |
| C12 | C13 | C14 | H20 | 64.1° | 177.6° |
| C12 | C13 | C14 | H21 | 176.5° | 62.3° |
| C14 | C13 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C12 | H17 | 66.9° | 63.0° |
| C13 | C14 | H20 | H21 | 119.1° | 120.1° |
| H2 | C4 | H3 | H4 | 120.0° | 120.0° |
| H2 | C4 | C3 | H22 | 59.4° | 179.8° |
| H3 | C4 | C3 | H22 | 60.7° | 59.8° |
| H4 | C4 | C3 | H22 | 179.4° | 60.2° |
| H5 | C5 | C6 | H7 | 28.9° | 55.2° |
| H5 | C5 | C6 | H8 | 91.3° | 175.6° |
| H5 | C5 | C3 | H22 | 130.0° | 102.8° |
| H6 | C5 | C6 | H7 | 89.4° | 175.6° |
| H6 | C5 | C6 | H8 | 150.4° | 63.9° |
| H6 | C5 | C3 | H22 | 111.6° | 136.7° |
| H9 | C13 | C12 | H17 | 173.1° | 177.1° |
| H9 | C13 | C14 | H20 | 175.9° | 57.6° |
| H9 | C13 | C14 | H21 | 56.5° | 177.7° |
| H10 | C13 | C12 | H17 | 53.1° | 56.9° |
| H10 | C13 | C14 | H20 | 55.9° | 62.4° |
| H10 | C13 | C14 | H21 | 63.5° | 57.7° |
| H11 | C15 | C16 | H18 | 176.5° | 177.7° |
| H11 | C15 | C16 | H19 | 56.4° | 57.6° |
| H12 | C15 | C16 | H18 | 57.1° | 57.7° |
| H12 | C15 | C16 | H19 | 63.0° | 62.5° |
| H14 | C11 | H15 | H16 | 120.0° | 120.1° |
| H17 | C12 | C16 | H18 | 173.3° | 177.2° |
| H17 | C12 | C16 | H19 | 53.2° | 57.0° |
| H22 | C3 | N | H23 | 76.6° | 81.2° |
