A1CSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O6 | doub | 1.21Å | 1.25Å | |
| C15 | O7 | sing | 1.34Å | 1.25Å | |
| C1 | C15 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.42Å | 1.42Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | sing | 1.54Å | 1.52Å | |
| C3 | N1 | doub | 1.30Å | 1.34Å | |
| C4 | C6 | doub | 1.34Å | 1.33Å | |
| C6 | F1 | sing | 1.35Å | 1.31Å | |
| C6 | F2 | sing | 1.35Å | 1.31Å | |
| C7 | O1 | sing | 1.43Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| O1 | P1 | sing | 1.61Å | 1.62Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| P1 | O2 | doub | 1.48Å | 1.52Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| P1 | O4 | sing | 1.61Å | 1.52Å | |
| C9 | C11 | sing | 1.51Å | 1.52Å | |
| C9 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | O5 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| N1 | C11 | sing | 1.47Å | 1.45Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C15 | O7 | 123.6° | 120.0° |
| O6 | C15 | C1 | 118.4° | 120.0° |
| O7 | C15 | C1 | 118.0° | 120.0° |
| C15 | O7 | H18 | 109.5° | 117.0° |
| C15 | C1 | C2 | 112.2° | 110.7° |
| C15 | C1 | C5 | 113.9° | 110.8° |
| C15 | C1 | H1 | 108.3° | 110.6° |
| C1 | C2 | C3 | 102.8° | 105.3° |
| C2 | C1 | C5 | 105.7° | 102.9° |
| C1 | C2 | H3 | 111.1° | 110.3° |
| C1 | C2 | H2 | 111.1° | 110.3° |
| C2 | C1 | H1 | 108.3° | 110.7° |
| C2 | C3 | C4 | 110.2° | 109.2° |
| C2 | C3 | N1 | 123.1° | 125.3° |
| C3 | C2 | H3 | 111.1° | 110.3° |
| C3 | C2 | H2 | 111.1° | 110.2° |
| C3 | C4 | C5 | 108.4° | 109.3° |
| C4 | C3 | N1 | 126.7° | 125.4° |
| C3 | C4 | C6 | 127.7° | 125.3° |
| C4 | C5 | C1 | 102.0° | 105.4° |
| C5 | C4 | C6 | 123.8° | 125.4° |
| C4 | C5 | H5 | 111.3° | 110.3° |
| C4 | C5 | H4 | 111.3° | 110.3° |
| C1 | C5 | H5 | 111.3° | 110.3° |
| C1 | C5 | H4 | 111.3° | 110.3° |
| C5 | C1 | H1 | 108.3° | 110.9° |
| C3 | N1 | C11 | 125.4° | 120.0° |
| C4 | C6 | F1 | 122.5° | 120.0° |
| C4 | C6 | F2 | 120.9° | 120.1° |
| F1 | C6 | F2 | 116.7° | 120.0° |
| O1 | C7 | C8 | 110.4° | 109.5° |
| C7 | O1 | P1 | 120.8° | 123.0° |
| O1 | C7 | H7 | 109.2° | 109.5° |
| O1 | C7 | H8 | 109.2° | 109.5° |
| C7 | C8 | C9 | 120.6° | 120.4° |
| C7 | C8 | C10 | 121.4° | 120.4° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C8 | C7 | H8 | 109.2° | 109.5° |
| O1 | P1 | O2 | 105.6° | 109.5° |
| O1 | P1 | O3 | 103.1° | 109.5° |
| O1 | P1 | O4 | 106.2° | 109.5° |
| C9 | C8 | C10 | 118.0° | 119.2° |
| C8 | C9 | C11 | 120.1° | 120.8° |
| C8 | C9 | C12 | 118.0° | 118.4° |
| C8 | C10 | N2 | 123.7° | 120.9° |
| C8 | C10 | H9 | 118.2° | 119.6° |
| O2 | P1 | O3 | 114.4° | 109.4° |
| O2 | P1 | O4 | 111.2° | 109.5° |
| O3 | P1 | O4 | 115.2° | 109.5° |
| P1 | O3 | H16 | 109.5° | 114.0° |
| P1 | O4 | H17 | 109.5° | 114.0° |
| C11 | C9 | C12 | 121.9° | 120.8° |
| C9 | C11 | N1 | 115.2° | 109.5° |
| C9 | C11 | H11 | 108.0° | 109.5° |
| C9 | C11 | H10 | 108.0° | 109.5° |
| C9 | C12 | O5 | 122.0° | 120.5° |
| C9 | C12 | C13 | 119.8° | 119.1° |
| C10 | N2 | C13 | 119.2° | 121.8° |
| N2 | C10 | H9 | 118.1° | 119.6° |
| O5 | C12 | C13 | 118.2° | 120.5° |
| C12 | O5 | H12 | 109.5° | 114.0° |
| C12 | C13 | N2 | 121.3° | 120.7° |
| C12 | C13 | C14 | 120.0° | 119.7° |
| N2 | C13 | C14 | 118.7° | 119.7° |
| C13 | C14 | H15 | 109.5° | 109.4° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| N1 | C11 | H11 | 108.0° | 109.4° |
| N1 | C11 | H10 | 108.0° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H5 | C5 | H4 | 109.5° | 110.2° |
| H3 | C2 | H2 | 109.5° | 110.3° |
| H11 | C11 | H10 | 109.5° | 109.5° |
| H15 | C14 | H13 | 109.5° | 109.4° |
| H15 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C15 | O7 | C1 | 178.8° | 179.9° |
| O6 | C15 | C1 | C2 | 127.9° | 0.0° |
| O6 | C15 | C1 | C5 | 112.1° | 113.5° |
| O6 | C15 | C1 | H1 | 8.5° | 123.1° |
| O6 | C15 | O7 | H18 | 0.0° | 0.1° |
| O7 | C15 | C1 | C2 | 50.9° | 180.0° |
| O7 | C15 | C1 | C5 | 69.1° | 66.6° |
| O7 | C15 | C1 | H1 | 170.3° | 56.8° |
| C15 | C1 | C2 | C5 | 124.7° | 118.4° |
| C15 | C1 | C2 | H1 | 119.4° | 123.1° |
| C15 | C1 | C2 | C3 | 151.8° | 145.1° |
| C15 | C1 | C5 | C4 | 156.9° | 145.1° |
| C15 | C1 | C5 | H1 | 120.5° | 123.3° |
| C15 | C1 | C5 | H5 | 38.1° | 26.1° |
| C15 | C1 | C5 | H4 | 84.3° | 95.8° |
| C15 | C1 | C2 | H3 | 32.8° | 95.9° |
| C15 | C1 | C2 | H2 | 89.3° | 26.2° |
| C1 | C15 | O7 | H18 | 178.8° | 180.0° |
| C1 | C2 | C3 | H3 | 118.9° | 119.0° |
| C1 | C2 | C3 | H2 | 118.9° | 119.0° |
| C1 | C2 | C3 | C4 | 10.2° | 17.3° |
| C2 | C1 | C5 | C4 | 33.3° | 26.7° |
| C2 | C1 | C5 | H1 | 115.9° | 118.4° |
| C1 | C2 | C3 | N1 | 172.9° | 162.7° |
| C2 | C1 | C5 | H5 | 85.5° | 92.3° |
| C2 | C1 | C5 | H4 | 152.1° | 145.8° |
| C1 | C2 | H3 | H2 | 123.1° | 122.1° |
| C2 | C3 | C4 | N1 | 176.8° | 179.9° |
| C2 | C3 | C4 | C5 | 10.9° | 0.0° |
| C3 | C2 | C1 | C5 | 27.1° | 26.7° |
| C2 | C3 | C4 | C6 | 170.9° | 179.9° |
| C2 | C3 | N1 | C11 | 2.4° | 5.4° |
| C3 | C2 | H3 | H2 | 123.1° | 122.0° |
| C3 | C2 | C1 | H1 | 88.8° | 91.8° |
| C3 | C4 | C5 | C6 | 178.2° | 179.9° |
| C3 | C4 | C5 | C1 | 27.3° | 17.3° |
| C3 | C4 | C6 | F1 | 4.1° | 179.9° |
| C3 | C4 | C6 | F2 | 176.2° | 0.1° |
| C4 | C3 | N1 | C11 | 178.8° | 174.6° |
| C3 | C4 | C5 | H5 | 91.5° | 101.7° |
| C3 | C4 | C5 | H4 | 146.0° | 136.3° |
| C4 | C3 | C2 | H3 | 108.7° | 136.2° |
| C4 | C3 | C2 | H2 | 129.1° | 101.7° |
| C4 | C5 | C1 | H5 | 118.8° | 119.0° |
| C4 | C5 | C1 | H4 | 118.8° | 119.1° |
| C5 | C4 | C3 | N1 | 165.8° | 179.9° |
| C5 | C4 | C6 | F1 | 173.8° | 0.1° |
| C5 | C4 | C6 | F2 | 6.0° | 180.0° |
| C4 | C5 | H5 | H4 | 123.5° | 122.0° |
| C4 | C5 | C1 | H1 | 82.6° | 91.6° |
| C1 | C5 | C4 | C6 | 154.5° | 162.6° |
| C1 | C5 | H5 | H4 | 123.5° | 122.0° |
| C5 | C1 | C2 | H3 | 91.9° | 145.7° |
| C5 | C1 | C2 | H2 | 146.0° | 92.2° |
| N1 | C3 | C4 | C6 | 12.3° | 0.0° |
| C3 | N1 | C11 | C9 | 161.5° | 116.7° |
| N1 | C3 | C2 | H3 | 68.2° | 43.7° |
| N1 | C3 | C2 | H2 | 53.9° | 78.3° |
| C3 | N1 | C11 | H11 | 77.7° | 3.3° |
| C3 | N1 | C11 | H10 | 40.7° | 123.3° |
| C4 | C6 | F1 | F2 | 179.7° | 180.0° |
| C6 | C4 | C5 | H5 | 86.7° | 78.4° |
| C6 | C4 | C5 | H4 | 35.7° | 43.6° |
| O1 | C7 | C8 | H7 | 120.1° | 120.0° |
| O1 | C7 | C8 | H8 | 120.1° | 120.0° |
| O1 | C7 | C8 | C9 | 73.0° | 175.0° |
| O1 | C7 | C8 | C10 | 107.7° | 5.1° |
| C7 | O1 | P1 | O2 | 70.3° | 55.0° |
| C7 | O1 | P1 | O3 | 169.4° | 65.0° |
| C7 | O1 | P1 | O4 | 47.9° | 175.0° |
| O1 | C7 | H7 | H8 | 119.6° | 120.0° |
| C8 | C7 | O1 | P1 | 163.7° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C9 | C11 | 0.9° | 0.0° |
| C7 | C8 | C9 | C12 | 179.9° | 179.7° |
| C7 | C8 | C10 | N2 | 179.9° | 179.9° |
| C7 | C8 | C10 | H9 | 0.1° | 0.4° |
| C8 | C7 | H7 | H8 | 119.6° | 120.0° |
| O1 | P1 | O2 | O3 | 112.6° | 120.0° |
| O1 | P1 | O2 | O4 | 114.8° | 120.0° |
| O1 | P1 | O3 | O4 | 115.2° | 120.0° |
| O1 | P1 | O3 | H16 | 114.1° | 60.0° |
| P1 | O1 | C7 | H7 | 43.6° | 60.0° |
| P1 | O1 | C7 | H8 | 76.2° | 60.0° |
| O1 | P1 | O4 | H17 | 114.4° | 180.0° |
| C8 | C9 | C11 | C12 | 179.0° | 179.7° |
| C9 | C8 | C10 | N2 | 0.5° | 0.0° |
| C8 | C9 | C12 | O5 | 179.2° | 179.8° |
| C8 | C9 | C12 | C13 | 0.6° | 0.3° |
| C8 | C9 | C11 | N1 | 139.5° | 84.3° |
| C9 | C8 | C10 | H9 | 179.5° | 179.7° |
| C9 | C8 | C7 | H7 | 47.2° | 65.0° |
| C9 | C8 | C7 | H8 | 166.9° | 55.0° |
| C8 | C9 | C11 | H11 | 99.7° | 155.8° |
| C8 | C9 | C11 | H10 | 18.7° | 35.8° |
| C10 | C8 | C9 | C11 | 179.8° | 180.0° |
| C10 | C8 | C9 | C12 | 0.7° | 0.3° |
| C8 | C10 | N2 | H9 | 180.0° | 179.7° |
| C8 | C10 | N2 | C13 | 0.2° | 0.2° |
| C10 | C8 | C7 | H7 | 132.2° | 114.9° |
| C10 | C8 | C7 | H8 | 12.4° | 125.1° |
| O2 | P1 | O3 | O4 | 130.7° | 120.0° |
| O2 | P1 | O3 | H16 | 0.0° | 180.0° |
| O2 | P1 | O4 | H17 | 0.0° | 60.0° |
| O3 | P1 | O4 | H17 | 132.2° | 60.0° |
| O4 | P1 | O3 | H16 | 130.7° | 60.0° |
| C11 | C9 | C12 | O5 | 0.2° | 0.1° |
| C11 | C9 | C12 | C13 | 179.7° | 180.0° |
| C9 | C11 | N1 | H11 | 120.8° | 119.9° |
| C9 | C11 | N1 | H10 | 120.8° | 120.0° |
| C9 | C11 | H11 | H10 | 117.4° | 120.0° |
| C9 | C12 | O5 | C13 | 179.8° | 179.9° |
| C9 | C12 | C13 | N2 | 0.3° | 0.1° |
| C9 | C12 | C13 | C14 | 179.7° | 179.7° |
| C12 | C9 | C11 | N1 | 41.5° | 95.4° |
| C12 | C9 | C11 | H11 | 79.3° | 24.5° |
| C12 | C9 | C11 | H10 | 162.3° | 144.5° |
| C9 | C12 | O5 | H12 | 180.0° | 90.1° |
| C10 | N2 | C13 | C12 | 0.1° | 0.2° |
| C10 | N2 | C13 | C14 | 180.0° | 180.0° |
| O5 | C12 | C13 | N2 | 179.5° | 180.0° |
| O5 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C13 | N2 | C14 | 180.0° | 179.8° |
| C12 | C13 | C14 | H15 | 180.0° | 89.7° |
| C12 | C13 | C14 | H13 | 59.9° | 30.3° |
| C12 | C13 | C14 | H14 | 60.0° | 150.3° |
| C13 | C12 | O5 | H12 | 0.2° | 90.0° |
| C13 | N2 | C10 | H9 | 179.8° | 179.9° |
| N2 | C13 | C14 | H15 | 0.0° | 90.1° |
| N2 | C13 | C14 | H13 | 120.0° | 150.0° |
| N2 | C13 | C14 | H14 | 120.0° | 30.0° |
| C13 | C14 | H15 | H13 | 120.0° | 120.0° |
| C13 | C14 | H15 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| N1 | C11 | H11 | H10 | 117.4° | 120.1° |
| H5 | C5 | C1 | H1 | 158.6° | 149.3° |
| H4 | C5 | C1 | H1 | 36.2° | 27.4° |
| H3 | C2 | C1 | H1 | 152.2° | 27.2° |
| H2 | C2 | C1 | H1 | 30.1° | 149.3° |
| H15 | C14 | H13 | H14 | 120.0° | 120.0° |
