A1C3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | P | doub | 1.48Å | 1.50Å | |
| O1 | P | sing | 1.61Å | 1.54Å | |
| P | O2 | sing | 1.61Å | 1.54Å | |
| P | C8 | sing | 1.82Å | 1.90Å | |
| F | C8 | sing | 1.40Å | 1.40Å | |
| C8 | F1 | sing | 1.40Å | 1.34Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| S | C7 | sing | 1.75Å | 1.74Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | O4 | sing | 1.43Å | 1.44Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| O3 | C2 | sing | 1.36Å | 1.37Å | |
| C6 | BR | sing | 1.89Å | 1.91Å | |
| C6 | C4 | sing | 1.46Å | 1.44Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C | C14 | sing | 1.48Å | 1.50Å | |
| C14 | N | sing | 1.35Å | 1.33Å | |
| C14 | O5 | doub | 1.22Å | 1.23Å | |
| N | C15 | sing | 1.47Å | 1.46Å | |
| N2 | N1 | doub | 1.28Å | 1.35Å | Aromatic |
| N2 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| N1 | C16 | sing | 1.32Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | P | O1 | 115.6° | 109.5° |
| O | P | O2 | 114.5° | 109.5° |
| O | P | C8 | 111.2° | 109.4° |
| O1 | P | O2 | 109.0° | 109.5° |
| O1 | P | C8 | 98.9° | 109.5° |
| P | O1 | H13 | 109.5° | 114.0° |
| O2 | P | C8 | 106.1° | 109.5° |
| P | O2 | H14 | 109.5° | 114.0° |
| P | C8 | F | 106.3° | 109.5° |
| P | C8 | F1 | 112.6° | 109.5° |
| P | C8 | C7 | 114.5° | 109.4° |
| F | C8 | F1 | 104.3° | 109.5° |
| F | C8 | C7 | 107.0° | 109.5° |
| F1 | C8 | C7 | 111.3° | 109.5° |
| C8 | C7 | S | 117.4° | 124.3° |
| C8 | C7 | C6 | 130.5° | 124.2° |
| C12 | C11 | C10 | 111.3° | 109.5° |
| C12 | C11 | O4 | 107.3° | 109.5° |
| C12 | C11 | C13 | 110.9° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| C7 | S | C3 | 91.1° | 92.3° |
| S | C7 | C6 | 111.3° | 111.4° |
| S | C3 | C2 | 126.4° | 130.3° |
| S | C3 | C4 | 112.9° | 109.6° |
| C7 | C6 | BR | 125.5° | 122.6° |
| C7 | C6 | C4 | 114.8° | 114.9° |
| C11 | C10 | C9 | 115.6° | 109.5° |
| C10 | C11 | O4 | 109.6° | 109.5° |
| C10 | C11 | C13 | 110.6° | 109.5° |
| C11 | C10 | H2 | 107.9° | 109.5° |
| C11 | C10 | H3 | 107.9° | 109.5° |
| C10 | C9 | O3 | 107.5° | 109.5° |
| C9 | C10 | H2 | 107.9° | 109.5° |
| C9 | C10 | H3 | 107.9° | 109.4° |
| C10 | C9 | H16 | 110.0° | 109.5° |
| C10 | C9 | H17 | 110.0° | 109.5° |
| O4 | C11 | C13 | 107.0° | 109.5° |
| C11 | O4 | H18 | 109.5° | 114.0° |
| C11 | C13 | H4 | 109.5° | 109.4° |
| C11 | C13 | H5 | 109.5° | 109.5° |
| C11 | C13 | H6 | 109.4° | 109.5° |
| C9 | O3 | C2 | 119.7° | 117.0° |
| O3 | C9 | H16 | 110.0° | 109.4° |
| O3 | C9 | H17 | 110.0° | 109.5° |
| O3 | C2 | C3 | 114.0° | 119.8° |
| O3 | C2 | C1 | 125.7° | 119.8° |
| BR | C6 | C4 | 119.7° | 122.6° |
| C6 | C4 | C3 | 109.8° | 111.8° |
| C6 | C4 | C5 | 131.3° | 129.1° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.4° |
| C3 | C4 | C5 | 118.8° | 119.0° |
| C2 | C1 | C | 119.4° | 120.0° |
| C2 | C1 | H15 | 120.3° | 120.0° |
| C4 | C5 | C | 120.5° | 120.3° |
| C4 | C5 | H1 | 119.7° | 119.8° |
| C1 | C | C5 | 120.3° | 120.1° |
| C1 | C | C14 | 121.4° | 119.9° |
| C | C1 | H15 | 120.3° | 120.0° |
| C5 | C | C14 | 118.2° | 119.9° |
| C | C5 | H1 | 119.7° | 119.9° |
| C | C14 | N | 116.8° | 120.0° |
| C | C14 | O5 | 120.9° | 120.0° |
| N | C14 | O5 | 122.3° | 120.0° |
| C14 | N | C15 | 121.9° | 120.0° |
| C14 | N | H10 | 119.0° | 120.0° |
| N | C15 | C16 | 113.1° | 109.5° |
| N | C15 | H7 | 108.5° | 109.5° |
| N | C15 | H8 | 108.6° | 109.4° |
| C15 | N | H10 | 119.1° | 120.0° |
| N1 | N2 | C17 | 116.1° | 122.2° |
| N2 | N1 | C16 | 125.4° | 122.2° |
| N2 | C17 | C18 | 123.5° | 119.8° |
| N2 | C17 | H9 | 118.3° | 120.1° |
| N1 | C16 | C15 | 119.3° | 120.1° |
| N1 | C16 | C19 | 116.7° | 119.9° |
| C17 | C18 | C19 | 118.7° | 118.0° |
| C18 | C17 | H9 | 118.3° | 120.1° |
| C17 | C18 | H12 | 120.6° | 121.0° |
| C15 | C16 | C19 | 124.0° | 120.0° |
| C16 | C15 | H7 | 108.6° | 109.5° |
| C16 | C15 | H8 | 108.6° | 109.5° |
| C16 | C19 | C18 | 119.6° | 118.0° |
| C16 | C19 | H11 | 120.2° | 121.0° |
| C18 | C19 | H11 | 120.2° | 121.0° |
| C19 | C18 | H12 | 120.7° | 121.0° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H19 | C12 | H20 | 109.5° | 109.4° |
| H19 | C12 | H21 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | P | O1 | O2 | 130.7° | 120.0° |
| O | P | O1 | C8 | 118.7° | 120.0° |
| O | P | O2 | C8 | 123.1° | 120.0° |
| O | P | C8 | F | 63.3° | 60.0° |
| O | P | C8 | F1 | 176.9° | 60.0° |
| O | P | C8 | C7 | 54.6° | 180.0° |
| O | P | O1 | H13 | 0.0° | 60.0° |
| O | P | O2 | H14 | 0.0° | 179.9° |
| O1 | P | O2 | C8 | 105.7° | 120.0° |
| O1 | P | C8 | F | 58.7° | 180.0° |
| O1 | P | C8 | F1 | 54.9° | 60.0° |
| O1 | P | C8 | C7 | 176.6° | 60.0° |
| O1 | P | O2 | H14 | 131.3° | 60.0° |
| O2 | P | C8 | F | 171.6° | 60.0° |
| O2 | P | C8 | F1 | 58.0° | 180.0° |
| O2 | P | C8 | C7 | 70.5° | 60.0° |
| O2 | P | O1 | H13 | 130.7° | 60.0° |
| P | C8 | F | F1 | 119.2° | 120.0° |
| P | C8 | F | C7 | 122.7° | 120.0° |
| P | C8 | F1 | C7 | 130.1° | 120.0° |
| P | C8 | C7 | S | 89.2° | 0.0° |
| P | C8 | C7 | C6 | 101.4° | 180.0° |
| C8 | P | O1 | H13 | 118.7° | 180.0° |
| C8 | P | O2 | H14 | 123.0° | 60.0° |
| F | C8 | F1 | C7 | 115.1° | 120.0° |
| F | C8 | C7 | S | 28.3° | 120.0° |
| F | C8 | C7 | C6 | 141.1° | 60.0° |
| F1 | C8 | C7 | S | 141.7° | 120.0° |
| F1 | C8 | C7 | C6 | 27.8° | 60.0° |
| C8 | C7 | S | C6 | 171.4° | 180.0° |
| C8 | C7 | S | C3 | 169.5° | 179.8° |
| C8 | C7 | C6 | BR | 10.9° | 0.0° |
| C8 | C7 | C6 | C4 | 167.7° | 180.0° |
| C12 | C11 | C10 | O4 | 118.6° | 120.0° |
| C12 | C11 | C10 | C13 | 123.7° | 120.0° |
| C12 | C11 | C10 | C9 | 179.5° | 60.0° |
| C12 | C11 | O4 | C13 | 119.1° | 120.0° |
| C12 | C11 | C10 | H2 | 59.7° | 60.0° |
| C12 | C11 | C10 | H3 | 58.6° | 180.0° |
| C12 | C11 | C13 | H4 | 180.0° | 180.0° |
| C12 | C11 | C13 | H5 | 60.0° | 60.0° |
| C12 | C11 | C13 | H6 | 60.0° | 60.0° |
| C12 | C11 | O4 | H18 | 180.0° | 180.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H21 | 120.0° | 120.0° |
| C11 | C12 | H20 | H21 | 120.0° | 120.0° |
| S | C7 | C6 | BR | 179.2° | 179.9° |
| S | C7 | C6 | C4 | 2.2° | 0.0° |
| C7 | S | C3 | C2 | 175.1° | 180.0° |
| C7 | S | C3 | C4 | 1.1° | 0.3° |
| C3 | S | C7 | C6 | 1.9° | 0.2° |
| S | C3 | C2 | O3 | 4.6° | 0.0° |
| S | C3 | C4 | C6 | 0.1° | 0.4° |
| S | C3 | C2 | C4 | 175.9° | 179.6° |
| S | C3 | C2 | C1 | 175.9° | 179.4° |
| S | C3 | C4 | C5 | 177.1° | 179.8° |
| C7 | C6 | BR | C4 | 178.5° | 180.0° |
| C7 | C6 | C4 | C3 | 1.4° | 0.2° |
| C7 | C6 | C4 | C5 | 175.2° | 180.0° |
| C11 | C10 | C9 | H2 | 120.9° | 120.0° |
| C11 | C10 | C9 | H3 | 120.9° | 120.0° |
| C10 | C11 | O4 | C13 | 119.9° | 120.0° |
| C11 | C10 | C9 | O3 | 161.3° | 180.0° |
| C11 | C10 | H2 | H3 | 117.2° | 120.0° |
| C10 | C11 | C13 | H4 | 56.1° | 60.0° |
| C10 | C11 | C13 | H5 | 63.9° | 180.0° |
| C10 | C11 | C13 | H6 | 176.1° | 60.0° |
| C11 | C10 | C9 | H16 | 41.6° | 60.0° |
| C11 | C10 | C9 | H17 | 79.0° | 60.0° |
| C10 | C11 | O4 | H18 | 59.0° | 60.0° |
| C10 | C11 | C12 | H19 | 180.0° | 60.0° |
| C10 | C11 | C12 | H20 | 60.0° | 180.0° |
| C10 | C11 | C12 | H21 | 60.0° | 60.0° |
| C9 | C10 | C11 | O4 | 62.0° | 60.0° |
| C9 | C10 | C11 | C13 | 55.7° | 180.0° |
| C10 | C9 | O3 | H16 | 119.7° | 120.0° |
| C10 | C9 | O3 | H17 | 119.7° | 120.1° |
| C10 | C9 | O3 | C2 | 175.0° | 180.0° |
| C9 | C10 | H2 | H3 | 117.3° | 120.0° |
| C10 | C9 | H16 | H17 | 120.9° | 120.0° |
| O4 | C11 | C10 | H2 | 58.9° | 180.0° |
| O4 | C11 | C10 | H3 | 177.1° | 60.0° |
| O4 | C11 | C13 | H4 | 63.3° | 60.0° |
| O4 | C11 | C13 | H5 | 176.8° | 60.0° |
| O4 | C11 | C13 | H6 | 56.8° | 180.0° |
| O4 | C11 | C12 | H19 | 60.0° | 180.0° |
| O4 | C11 | C12 | H20 | 179.9° | 60.0° |
| O4 | C11 | C12 | H21 | 60.0° | 60.0° |
| C13 | C11 | C10 | H2 | 176.6° | 60.0° |
| C13 | C11 | C10 | H3 | 65.2° | 60.0° |
| C11 | C13 | H4 | H5 | 120.0° | 120.0° |
| C11 | C13 | H4 | H6 | 120.0° | 120.0° |
| C11 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C11 | O4 | H18 | 60.9° | 60.0° |
| C13 | C11 | C12 | H19 | 56.5° | 59.9° |
| C13 | C11 | C12 | H20 | 63.5° | 60.0° |
| C13 | C11 | C12 | H21 | 176.5° | 180.0° |
| C9 | O3 | C2 | C3 | 172.9° | 180.0° |
| C9 | O3 | C2 | C1 | 7.6° | 0.7° |
| O3 | C9 | C10 | H2 | 77.9° | 60.0° |
| O3 | C9 | C10 | H3 | 40.4° | 60.0° |
| O3 | C9 | H16 | H17 | 120.9° | 119.9° |
| O3 | C2 | C3 | C1 | 179.5° | 179.4° |
| O3 | C2 | C3 | C4 | 179.4° | 179.6° |
| O3 | C2 | C1 | C | 179.4° | 179.9° |
| O3 | C2 | C1 | H15 | 0.6° | 0.7° |
| C2 | O3 | C9 | H16 | 65.3° | 60.0° |
| C2 | O3 | C9 | H17 | 55.3° | 59.9° |
| BR | C6 | C4 | C3 | 180.0° | 179.8° |
| BR | C6 | C4 | C5 | 3.5° | 0.0° |
| C6 | C4 | C3 | C2 | 176.4° | 179.9° |
| C6 | C4 | C3 | C5 | 177.0° | 179.8° |
| C6 | C4 | C5 | C | 174.8° | 180.0° |
| C6 | C4 | C5 | H1 | 5.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C1 | C | 0.0° | 0.5° |
| C3 | C2 | C1 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C3 | C4 | C5 | C | 1.5° | 0.2° |
| C3 | C4 | C5 | H1 | 178.6° | 179.7° |
| C2 | C1 | C | H15 | 180.0° | 179.4° |
| C2 | C1 | C | C5 | 0.8° | 0.4° |
| C2 | C1 | C | C14 | 176.7° | 179.6° |
| C4 | C5 | C | C1 | 1.6° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C4 | C5 | C | C14 | 176.0° | 180.0° |
| C1 | C | C5 | C14 | 177.6° | 180.0° |
| C1 | C | C14 | N | 14.8° | 0.0° |
| C1 | C | C14 | O5 | 165.5° | 180.0° |
| C1 | C | C5 | H1 | 178.5° | 180.0° |
| C5 | C | C14 | N | 167.6° | 180.0° |
| C5 | C | C14 | O5 | 12.1° | 0.0° |
| C5 | C | C1 | H15 | 179.2° | 179.9° |
| C | C14 | N | O5 | 179.7° | 180.0° |
| C | C14 | N | C15 | 175.5° | 180.0° |
| C14 | C | C5 | H1 | 3.9° | 0.0° |
| C | C14 | N | H10 | 4.5° | 0.0° |
| C14 | C | C1 | H15 | 3.3° | 0.1° |
| C14 | N | C15 | H10 | 180.0° | 180.0° |
| C14 | N | C15 | C16 | 87.1° | 180.0° |
| C14 | N | C15 | H7 | 33.5° | 60.0° |
| C14 | N | C15 | H8 | 152.4° | 60.0° |
| O5 | C14 | N | C15 | 4.8° | 0.0° |
| O5 | C14 | N | H10 | 175.2° | 180.0° |
| N | C15 | C16 | N1 | 65.0° | 85.0° |
| N | C15 | C16 | H7 | 120.5° | 120.0° |
| N | C15 | C16 | H8 | 120.6° | 120.0° |
| N | C15 | C16 | C19 | 114.9° | 95.0° |
| N | C15 | H7 | H8 | 118.4° | 119.9° |
| N1 | N2 | C17 | C18 | 0.0° | 0.0° |
| N2 | N1 | C16 | C15 | 180.0° | 180.0° |
| N2 | N1 | C16 | C19 | 0.1° | 0.0° |
| N1 | N2 | C17 | H9 | 180.0° | 179.9° |
| C17 | N2 | N1 | C16 | 0.0° | 0.0° |
| N2 | C17 | C18 | H9 | 180.0° | 179.9° |
| N2 | C17 | C18 | C19 | 0.0° | 0.1° |
| N2 | C17 | C18 | H12 | 180.0° | 179.9° |
| N1 | C16 | C15 | C19 | 179.9° | 180.0° |
| N1 | C16 | C19 | C18 | 0.1° | 0.1° |
| N1 | C16 | C15 | H7 | 174.4° | 155.0° |
| N1 | C16 | C15 | H8 | 55.5° | 35.0° |
| N1 | C16 | C19 | H11 | 179.9° | 180.0° |
| C17 | C18 | C19 | C16 | 0.0° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 179.9° | 180.0° |
| C15 | C16 | C19 | C18 | 180.0° | 179.9° |
| C16 | C15 | H7 | H8 | 118.4° | 120.0° |
| C16 | C15 | N | H10 | 93.0° | 0.0° |
| C15 | C16 | C19 | H11 | 0.0° | 0.0° |
| C16 | C19 | C18 | H11 | 180.0° | 179.9° |
| C19 | C16 | C15 | H7 | 5.6° | 25.0° |
| C19 | C16 | C15 | H8 | 124.5° | 145.0° |
| C16 | C19 | C18 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | H9 | 179.9° | 180.0° |
| H2 | C10 | C9 | H16 | 162.4° | 60.0° |
| H2 | C10 | C9 | H17 | 41.8° | 179.9° |
| H3 | C10 | C9 | H16 | 79.3° | 180.0° |
| H3 | C10 | C9 | H17 | 160.1° | 60.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.0° |
| H7 | C15 | N | H10 | 146.5° | 120.0° |
| H8 | C15 | N | H10 | 27.6° | 120.0° |
| H9 | C17 | C18 | H12 | 0.0° | 0.0° |
| H11 | C19 | C18 | H12 | 0.1° | 0.0° |
| H19 | C12 | H20 | H21 | 120.0° | 120.0° |
