A1H2C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | doub | 1.22Å | 1.23Å | |
| C12 | N1 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N | C10 | trip | 1.14Å | 1.14Å | |
| C11 | N1 | sing | 1.35Å | 1.34Å | |
| C11 | C9 | sing | 1.47Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.43Å | 1.47Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C16 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | doub | 1.37Å | 1.55Å | |
| C21 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.51Å | |
| O | P | doub | 1.48Å | 1.49Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| P | C2 | sing | 1.81Å | 1.81Å | |
| P | C | sing | 1.82Å | 1.79Å | |
| P | C1 | sing | 1.82Å | 1.79Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| F | C22 | sing | 1.40Å | 1.34Å | |
| C22 | F1 | sing | 1.40Å | 1.32Å | |
| C22 | F2 | sing | 1.40Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | N1 | 123.2° | 120.0° |
| O1 | C11 | C9 | 121.5° | 120.0° |
| N1 | C12 | C13 | 114.0° | 109.5° |
| C12 | N1 | C11 | 122.7° | 120.0° |
| N1 | C12 | H8 | 108.3° | 109.5° |
| N1 | C12 | H9 | 108.3° | 109.4° |
| C12 | N1 | H18 | 118.7° | 120.0° |
| C12 | C13 | C14 | 117.0° | 117.5° |
| C12 | C13 | C15 | 117.0° | 117.5° |
| C12 | C13 | C16 | 114.2° | 115.5° |
| C13 | C12 | H8 | 108.3° | 109.5° |
| C13 | C12 | H9 | 108.3° | 109.4° |
| N | C10 | C9 | 177.8° | 179.9° |
| N1 | C11 | C9 | 115.4° | 120.0° |
| C11 | N1 | H18 | 118.6° | 120.0° |
| C11 | C9 | C10 | 109.0° | 120.0° |
| C11 | C9 | C8 | 111.1° | 120.0° |
| C13 | C14 | C15 | 60.3° | 60.0° |
| C14 | C13 | C15 | 59.3° | 60.0° |
| C14 | C13 | C16 | 119.0° | 117.6° |
| C13 | C14 | H10 | 119.9° | 117.6° |
| C13 | C14 | H11 | 120.0° | 117.5° |
| C14 | C15 | C13 | 60.4° | 60.0° |
| C15 | C14 | H10 | 120.0° | 117.5° |
| C15 | C14 | H11 | 120.0° | 117.5° |
| C14 | C15 | H12 | 119.9° | 117.5° |
| C14 | C15 | H13 | 119.9° | 117.5° |
| C10 | C9 | C8 | 110.8° | 120.0° |
| C15 | C13 | C16 | 119.6° | 117.6° |
| C13 | C15 | H12 | 119.9° | 117.5° |
| C13 | C15 | H13 | 119.9° | 117.6° |
| C13 | C16 | C21 | 120.2° | 120.0° |
| C13 | C16 | C17 | 121.7° | 120.0° |
| C9 | C8 | C7 | 112.2° | 120.0° |
| C9 | C8 | H5 | 123.9° | 120.0° |
| C16 | C21 | C20 | 121.1° | 120.0° |
| C21 | C16 | C17 | 118.0° | 120.0° |
| C16 | C21 | H15 | 119.4° | 120.0° |
| C21 | C20 | C19 | 120.8° | 120.0° |
| C21 | C20 | H14 | 119.6° | 120.0° |
| C20 | C21 | H15 | 119.4° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.0° |
| C16 | C17 | H17 | 119.5° | 120.0° |
| C8 | C7 | C6 | 119.1° | 120.2° |
| C8 | C7 | C2 | 122.7° | 120.2° |
| C7 | C8 | H5 | 123.9° | 120.0° |
| O | P | C2 | 114.4° | 109.5° |
| O | P | C | 110.4° | 109.5° |
| O | P | C1 | 111.7° | 109.5° |
| C20 | C19 | C18 | 118.4° | 120.0° |
| C20 | C19 | C22 | 120.4° | 120.0° |
| C19 | C20 | H14 | 119.6° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C17 | C18 | H16 | 119.6° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C6 | C7 | C2 | 117.9° | 119.6° |
| C7 | C6 | C5 | 121.4° | 119.8° |
| C7 | C6 | H22 | 119.3° | 120.1° |
| C7 | C2 | P | 125.7° | 120.1° |
| C7 | C2 | C3 | 119.6° | 119.8° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C5 | C6 | H22 | 119.3° | 120.1° |
| C6 | C5 | H23 | 119.9° | 119.9° |
| C2 | P | C | 106.3° | 109.5° |
| C2 | P | C1 | 107.3° | 109.5° |
| P | C2 | C3 | 114.7° | 120.1° |
| C | P | C1 | 106.3° | 109.5° |
| P | C | H19 | 109.5° | 109.5° |
| P | C | H20 | 109.5° | 109.5° |
| P | C | H21 | 109.5° | 109.5° |
| P | C1 | H1 | 109.5° | 109.5° |
| P | C1 | H2 | 109.5° | 109.5° |
| P | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H4 | 119.6° | 119.9° |
| C18 | C19 | C22 | 121.3° | 120.0° |
| C19 | C18 | H16 | 119.6° | 120.0° |
| C19 | C22 | F | 112.3° | 109.5° |
| C19 | C22 | F1 | 112.5° | 109.5° |
| C19 | C22 | F2 | 112.9° | 109.5° |
| C5 | C4 | C3 | 120.0° | 120.4° |
| C4 | C5 | H23 | 119.9° | 119.8° |
| C5 | C4 | H24 | 120.0° | 119.8° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| C3 | C4 | H24 | 120.0° | 119.8° |
| F | C22 | F1 | 106.1° | 109.5° |
| F | C22 | F2 | 107.3° | 109.5° |
| F1 | C22 | F2 | 105.2° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 115.5° |
| H12 | C15 | H13 | 109.5° | 115.5° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.4° | 109.4° |
| H20 | C | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | N1 | C12 | 15.1° | 0.1° |
| O1 | C11 | N1 | C9 | 179.5° | 179.9° |
| O1 | C11 | C9 | C10 | 20.4° | 180.0° |
| O1 | C11 | C9 | C8 | 101.9° | 0.0° |
| O1 | C11 | N1 | H18 | 164.9° | 180.0° |
| N1 | C12 | C13 | H8 | 120.7° | 120.1° |
| N1 | C12 | C13 | H9 | 120.7° | 119.9° |
| C12 | N1 | C11 | H18 | 180.0° | 179.9° |
| C12 | N1 | C11 | C9 | 165.4° | 180.0° |
| N1 | C12 | C13 | C14 | 146.8° | 131.1° |
| N1 | C12 | C13 | C15 | 79.3° | 62.5° |
| N1 | C12 | C13 | C16 | 67.6° | 83.2° |
| N1 | C12 | H8 | H9 | 117.9° | 120.0° |
| C13 | C12 | N1 | C11 | 141.5° | 178.8° |
| C12 | C13 | C14 | C15 | 106.9° | 107.5° |
| C12 | C13 | C14 | C16 | 143.9° | 144.9° |
| C12 | C13 | C15 | C16 | 145.1° | 145.0° |
| C12 | C13 | C16 | C21 | 28.1° | 66.3° |
| C12 | C13 | C16 | C17 | 153.3° | 113.5° |
| C13 | C12 | H8 | H9 | 117.9° | 120.0° |
| C12 | C13 | C14 | H10 | 2.6° | 0.1° |
| C12 | C13 | C14 | H11 | 143.5° | 145.0° |
| C12 | C13 | C15 | H12 | 2.7° | 145.0° |
| C12 | C13 | C15 | H13 | 143.6° | 0.0° |
| C13 | C12 | N1 | H18 | 38.5° | 1.4° |
| N | C10 | C9 | C11 | 164.7° | 112.3° |
| N | C10 | C9 | C8 | 42.2° | 67.7° |
| N1 | C11 | C9 | C10 | 159.1° | 0.1° |
| N1 | C11 | C9 | C8 | 78.6° | 180.0° |
| C11 | N1 | C12 | H8 | 97.8° | 61.2° |
| C11 | N1 | C12 | H9 | 20.8° | 58.8° |
| C11 | C9 | C10 | C8 | 122.6° | 180.0° |
| C11 | C9 | C8 | C7 | 163.2° | 173.6° |
| C11 | C9 | C8 | H5 | 16.8° | 6.4° |
| C9 | C11 | N1 | H18 | 14.6° | 0.1° |
| C13 | C14 | C15 | H10 | 109.5° | 107.5° |
| C13 | C14 | C15 | H11 | 109.6° | 107.5° |
| C14 | C13 | C15 | C16 | 108.1° | 107.5° |
| C14 | C13 | C16 | C21 | 116.8° | 79.3° |
| C14 | C13 | C16 | C17 | 61.9° | 100.9° |
| C14 | C13 | C12 | H8 | 26.1° | 108.8° |
| C14 | C13 | C12 | H9 | 92.5° | 11.2° |
| C13 | C14 | H10 | H11 | 144.6° | 145.7° |
| C13 | C14 | C15 | H12 | 109.6° | 107.5° |
| C13 | C14 | C15 | H13 | 109.6° | 107.6° |
| C15 | C14 | H10 | H11 | 144.6° | 145.7° |
| C14 | C15 | H12 | H13 | 144.5° | 145.7° |
| C10 | C9 | C8 | C7 | 75.5° | 6.4° |
| C10 | C9 | C8 | H5 | 104.5° | 173.6° |
| C15 | C13 | C16 | C21 | 174.1° | 148.0° |
| C15 | C13 | C16 | C17 | 7.3° | 32.2° |
| C15 | C13 | C12 | H8 | 41.3° | 177.5° |
| C15 | C13 | C12 | H9 | 160.0° | 57.5° |
| C13 | C15 | H12 | H13 | 144.6° | 145.7° |
| C13 | C16 | C21 | C17 | 178.7° | 179.8° |
| C13 | C16 | C21 | C20 | 177.8° | 180.0° |
| C13 | C16 | C17 | C18 | 178.4° | 180.0° |
| C16 | C13 | C12 | H8 | 171.8° | 36.8° |
| C16 | C13 | C12 | H9 | 53.1° | 156.8° |
| C16 | C13 | C14 | H10 | 141.3° | 145.0° |
| C16 | C13 | C14 | H11 | 0.4° | 0.1° |
| C16 | C13 | C15 | H12 | 142.3° | 0.1° |
| C16 | C13 | C15 | H13 | 1.4° | 145.0° |
| C13 | C16 | C21 | H15 | 2.2° | 0.0° |
| C13 | C16 | C17 | H17 | 1.6° | 0.1° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 89.7° | 33.5° |
| C9 | C8 | C7 | C2 | 84.4° | 146.4° |
| C16 | C21 | C20 | H15 | 180.0° | 179.9° |
| C16 | C21 | C20 | C19 | 0.8° | NaN° |
| C21 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C21 | C20 | H14 | 179.2° | 179.7° |
| C21 | C16 | C17 | H17 | 179.7° | 179.7° |
| C20 | C21 | C16 | C17 | 0.9° | 0.2° |
| C21 | C20 | C19 | H14 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.2° |
| C21 | C20 | C19 | C22 | 179.0° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | C21 | H15 | 179.1° | 179.8° |
| C16 | C17 | C18 | H16 | 179.5° | 179.8° |
| C8 | C7 | C6 | C2 | 174.4° | 180.0° |
| C8 | C7 | C6 | C5 | 174.2° | 180.0° |
| C8 | C7 | C2 | P | 9.0° | 0.3° |
| C8 | C7 | C2 | C3 | 171.7° | 180.0° |
| C8 | C7 | C6 | H22 | 5.9° | 0.0° |
| O | P | C2 | C7 | 42.8° | 45.3° |
| O | P | C2 | C | 122.1° | 120.0° |
| O | P | C2 | C1 | 124.5° | 120.0° |
| O | P | C | C1 | 121.3° | 120.0° |
| O | P | C2 | C3 | 137.9° | 135.0° |
| O | P | C1 | H1 | 180.0° | 180.0° |
| O | P | C1 | H2 | 60.0° | 60.0° |
| O | P | C1 | H3 | 60.0° | 60.0° |
| O | P | C | H19 | 180.0° | 60.0° |
| O | P | C | H20 | 60.0° | 60.0° |
| O | P | C | H21 | 60.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.6° | 0.2° |
| C20 | C19 | C18 | C22 | 179.0° | 180.0° |
| C20 | C19 | C22 | F | 29.3° | 149.9° |
| C20 | C19 | C22 | F1 | 149.1° | 90.0° |
| C20 | C19 | C22 | F2 | 92.1° | 29.9° |
| C19 | C20 | C21 | H15 | 179.2° | 179.9° |
| C20 | C19 | C18 | H16 | 179.4° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.8° |
| C17 | C18 | C19 | C22 | 178.4° | 179.8° |
| C7 | C6 | C5 | H22 | 180.0° | 180.0° |
| C6 | C7 | C2 | P | 176.8° | 179.7° |
| C6 | C7 | C2 | C3 | 2.5° | 0.0° |
| C7 | C6 | C5 | C4 | 1.8° | 0.0° |
| C6 | C7 | C8 | H5 | 90.3° | 146.5° |
| C7 | C6 | C5 | H23 | 178.2° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C2 | P | C3 | 179.3° | 179.7° |
| C7 | C2 | P | C | 164.9° | 165.3° |
| C7 | C2 | P | C1 | 81.7° | 74.7° |
| C7 | C2 | C3 | C4 | 2.7° | 0.0° |
| C7 | C2 | C3 | H4 | 177.2° | 180.0° |
| C2 | C7 | C8 | H5 | 95.6° | 33.5° |
| C2 | C7 | C6 | H22 | 179.7° | 180.0° |
| C6 | C5 | C4 | H23 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.1° |
| C6 | C5 | C4 | H24 | 178.4° | 180.0° |
| C2 | P | C | C1 | 114.1° | 120.0° |
| P | C2 | C3 | C4 | 176.6° | 179.8° |
| C2 | P | C1 | H1 | 53.9° | 60.0° |
| C2 | P | C1 | H2 | 173.9° | 180.0° |
| C2 | P | C1 | H3 | 66.1° | 60.0° |
| P | C2 | C3 | H4 | 3.4° | 0.3° |
| C2 | P | C | H19 | 55.4° | 60.0° |
| C2 | P | C | H20 | 64.6° | 180.0° |
| C2 | P | C | H21 | 175.4° | 60.0° |
| C | P | C2 | C3 | 15.8° | 15.0° |
| C | P | C1 | H1 | 59.5° | 60.0° |
| C | P | C1 | H2 | 60.5° | 60.0° |
| C | P | C1 | H3 | 179.5° | 180.0° |
| P | C | H19 | H20 | 120.0° | 120.0° |
| P | C | H19 | H21 | 120.0° | 120.0° |
| P | C | H20 | H21 | 120.0° | 120.0° |
| C1 | P | C2 | C3 | 97.6° | 105.0° |
| P | C1 | H1 | H2 | 120.0° | 120.0° |
| P | C1 | H1 | H3 | 120.0° | 120.0° |
| P | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | P | C | H19 | 58.7° | 180.0° |
| C1 | P | C | H20 | 178.8° | 60.0° |
| C1 | P | C | H21 | 61.3° | 60.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | H24 | 179.4° | 180.0° |
| C18 | C19 | C22 | F | 149.6° | 30.0° |
| C18 | C19 | C22 | F1 | 29.9° | 90.0° |
| C18 | C19 | C22 | F2 | 88.9° | 150.0° |
| C18 | C19 | C20 | H14 | 179.9° | 179.9° |
| C19 | C18 | C17 | H17 | 179.5° | 179.9° |
| C19 | C22 | F | F1 | 123.3° | 120.1° |
| C19 | C22 | F | F2 | 124.6° | 120.0° |
| C19 | C22 | F1 | F2 | 123.3° | 120.0° |
| C22 | C19 | C20 | H14 | 1.0° | 0.1° |
| C22 | C19 | C18 | H16 | 1.6° | 0.0° |
| C5 | C4 | C3 | H24 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 179.3° | 180.0° |
| C4 | C5 | C6 | H22 | 178.2° | 180.0° |
| C3 | C4 | C5 | H23 | 178.3° | 179.9° |
| F | C22 | F1 | F2 | 113.5° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H24 | 0.7° | 0.0° |
| H8 | C12 | N1 | H18 | 82.2° | 118.7° |
| H9 | C12 | N1 | H18 | 159.2° | 121.3° |
| H10 | C14 | C15 | H12 | 0.0° | 145.0° |
| H10 | C14 | C15 | H13 | 140.9° | 0.0° |
| H11 | C14 | C15 | H12 | 140.8° | 0.0° |
| H11 | C14 | C15 | H13 | 0.0° | 145.0° |
| H14 | C20 | C21 | H15 | 0.8° | 0.2° |
| H16 | C18 | C17 | H17 | 0.5° | 0.3° |
| H19 | C | H20 | H21 | 120.0° | 119.9° |
| H22 | C6 | C5 | H23 | 1.8° | 0.0° |
| H23 | C5 | C4 | H24 | 1.7° | 0.1° |
