A1H3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | O13 | sing | 1.43Å | 1.39Å | |
| O13 | C12 | sing | 1.36Å | 1.42Å | |
| C21 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C09 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C06 | sing | 1.46Å | 1.41Å | Aromatic |
| C02 | C04 | sing | 1.51Å | 1.52Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| N08 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | doub | 1.34Å | 1.38Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| N08 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 118.5° | 119.9° |
| C18 | C19 | C20 | 121.0° | 120.0° |
| C19 | C18 | H18 | 120.7° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C18 | C17 | C16 | 120.9° | 120.0° |
| C18 | C17 | H1 | 119.5° | 120.0° |
| C17 | C18 | H18 | 120.7° | 120.0° |
| C19 | C20 | C15 | 120.1° | 120.0° |
| C19 | C20 | H2 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.5° | 120.0° |
| C17 | C16 | C15 | 120.7° | 120.0° |
| C16 | C17 | H1 | 119.5° | 120.0° |
| C17 | C16 | H17 | 119.7° | 120.0° |
| C20 | C15 | C16 | 118.7° | 120.0° |
| C20 | C15 | C14 | 123.7° | 120.0° |
| C15 | C20 | H2 | 119.9° | 120.0° |
| C16 | C15 | C14 | 117.7° | 120.0° |
| C15 | C16 | H17 | 119.6° | 120.0° |
| C15 | C14 | O13 | 110.5° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.5° |
| C14 | O13 | C12 | 123.8° | 117.0° |
| O13 | C14 | H15 | 109.2° | 109.4° |
| O13 | C14 | H16 | 109.2° | 109.5° |
| O13 | C12 | C21 | 126.8° | 119.8° |
| O13 | C12 | C11 | 113.7° | 119.9° |
| C12 | C21 | C22 | 119.2° | 120.6° |
| C21 | C12 | C11 | 119.5° | 120.3° |
| C12 | C21 | H3 | 120.4° | 119.7° |
| C21 | C22 | C09 | 120.3° | 120.0° |
| C22 | C21 | H3 | 120.4° | 119.7° |
| C21 | C22 | H4 | 119.9° | 120.0° |
| C12 | C11 | C10 | 121.8° | 119.6° |
| C12 | C11 | H14 | 119.1° | 120.2° |
| C22 | C09 | C10 | 120.3° | 119.5° |
| C22 | C09 | N08 | 133.3° | 133.4° |
| C09 | C22 | H4 | 119.9° | 120.0° |
| C11 | C10 | C09 | 118.9° | 119.9° |
| C11 | C10 | C06 | 133.3° | 134.0° |
| C10 | C11 | H14 | 119.1° | 120.2° |
| C01 | C02 | C04 | 115.9° | 120.0° |
| C01 | C02 | O03 | 122.4° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| C10 | C09 | N08 | 106.4° | 107.1° |
| C09 | C10 | C06 | 107.8° | 106.1° |
| C09 | N08 | C07 | 110.9° | 109.9° |
| C09 | N08 | H13 | 124.5° | 125.0° |
| C10 | C06 | C05 | 125.9° | 126.5° |
| C10 | C06 | C07 | 107.1° | 107.0° |
| C04 | C02 | O03 | 121.8° | 120.0° |
| C02 | C04 | C05 | 112.3° | 109.5° |
| C02 | C04 | H8 | 108.7° | 109.5° |
| C02 | C04 | H9 | 108.8° | 109.5° |
| N08 | C07 | C06 | 107.7° | 110.0° |
| N08 | C07 | H12 | 126.2° | 125.0° |
| C07 | N08 | H13 | 124.6° | 125.1° |
| C04 | C05 | C06 | 112.8° | 109.5° |
| C05 | C04 | H8 | 108.8° | 109.5° |
| C05 | C04 | H9 | 108.7° | 109.4° |
| C04 | C05 | H10 | 108.6° | 109.5° |
| C04 | C05 | H11 | 108.6° | 109.5° |
| C05 | C06 | C07 | 126.9° | 126.5° |
| C06 | C05 | H10 | 108.6° | 109.5° |
| C06 | C05 | H11 | 108.6° | 109.4° |
| C06 | C07 | H12 | 126.2° | 125.0° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C18 | C19 | C20 | C15 | 0.7° | 0.0° |
| C19 | C18 | C17 | H1 | 179.9° | 179.7° |
| C18 | C19 | C20 | H2 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C18 | C17 | C16 | H1 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H17 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C19 | C20 | C15 | H2 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 0.5° | 0.3° |
| C19 | C20 | C15 | C14 | 179.3° | 180.0° |
| C20 | C19 | C18 | H18 | 179.5° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C20 | C15 | C16 | C14 | 178.9° | 179.7° |
| C20 | C15 | C14 | O13 | 30.9° | 90.0° |
| C20 | C15 | C14 | H15 | 151.1° | 150.0° |
| C20 | C15 | C14 | H16 | 89.3° | 30.0° |
| C20 | C15 | C16 | H17 | 179.9° | 179.8° |
| C15 | C20 | C19 | H19 | 179.4° | 179.8° |
| C16 | C15 | C14 | O13 | 150.3° | 89.7° |
| C15 | C16 | C17 | H1 | 179.9° | 180.0° |
| C16 | C15 | C20 | H2 | 179.5° | 179.7° |
| C16 | C15 | C14 | H15 | 30.1° | 30.3° |
| C16 | C15 | C14 | H16 | 89.6° | 150.3° |
| C15 | C14 | O13 | H15 | 120.2° | 120.0° |
| C15 | C14 | O13 | H16 | 120.2° | 120.0° |
| C15 | C14 | O13 | C12 | 110.0° | 180.0° |
| C14 | C15 | C20 | H2 | 0.7° | 0.0° |
| C15 | C14 | H15 | H16 | 119.5° | 120.0° |
| C14 | C15 | C16 | H17 | 1.0° | 0.0° |
| C14 | O13 | C12 | C21 | 24.7° | 0.1° |
| C14 | O13 | C12 | C11 | 157.0° | 179.6° |
| O13 | C14 | H15 | H16 | 119.5° | 120.0° |
| O13 | C12 | C21 | C11 | 178.1° | 179.6° |
| O13 | C12 | C21 | C22 | 178.9° | 180.0° |
| O13 | C12 | C11 | C10 | 179.0° | 179.6° |
| O13 | C12 | C21 | H3 | 1.1° | 0.4° |
| O13 | C12 | C11 | H14 | 0.9° | 0.4° |
| C12 | O13 | C14 | H15 | 129.8° | 60.0° |
| C12 | O13 | C14 | H16 | 10.2° | 59.9° |
| C12 | C21 | C22 | H3 | 180.0° | 179.6° |
| C12 | C21 | C22 | C09 | 0.4° | 0.6° |
| C21 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C21 | C22 | H4 | 179.6° | 180.0° |
| C21 | C12 | C11 | H14 | 179.3° | 180.0° |
| C22 | C21 | C12 | C11 | 0.8° | 0.4° |
| C21 | C22 | C09 | H4 | 180.0° | 179.4° |
| C21 | C22 | C09 | C10 | 0.2° | 0.3° |
| C21 | C22 | C09 | N08 | 179.9° | 179.8° |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.3° |
| C12 | C11 | C10 | C06 | 180.0° | 179.9° |
| C11 | C12 | C21 | H3 | 179.3° | 180.0° |
| C22 | C09 | C10 | C11 | 0.3° | 0.2° |
| C22 | C09 | C10 | N08 | 180.0° | 180.0° |
| C22 | C09 | C10 | C06 | 179.6° | 180.0° |
| C22 | C09 | N08 | C07 | 179.6° | 180.0° |
| C09 | C22 | C21 | H3 | 179.7° | 179.9° |
| C22 | C09 | N08 | H13 | 0.4° | 0.0° |
| C11 | C10 | C09 | C06 | 179.9° | 179.8° |
| C11 | C10 | C09 | N08 | 179.7° | 179.8° |
| C11 | C10 | C06 | C05 | 1.1° | 0.2° |
| C11 | C10 | C06 | C07 | 179.9° | 179.7° |
| C01 | C02 | C04 | O03 | 179.4° | 180.0° |
| C01 | C02 | C04 | C05 | 156.7° | 180.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.1° |
| C02 | C01 | H5 | H7 | 120.0° | 120.1° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C04 | H8 | 36.3° | 60.0° |
| C01 | C02 | C04 | H9 | 82.9° | 60.0° |
| C10 | C09 | N08 | C07 | 0.4° | 0.0° |
| C09 | C10 | C06 | C05 | 179.1° | 179.9° |
| C09 | C10 | C06 | C07 | 0.3° | 0.0° |
| C10 | C09 | C22 | H4 | 179.8° | 179.7° |
| C10 | C09 | N08 | H13 | 179.6° | 180.0° |
| C09 | C10 | C11 | H14 | 179.8° | 179.7° |
| N08 | C09 | C10 | C06 | 0.4° | 0.0° |
| C09 | N08 | C07 | H13 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 0.2° | 0.0° |
| N08 | C09 | C22 | H4 | 0.1° | 0.4° |
| C09 | N08 | C07 | H12 | 179.8° | 180.0° |
| C10 | C06 | C07 | N08 | 0.0° | 0.0° |
| C10 | C06 | C05 | C04 | 133.2° | 85.0° |
| C10 | C06 | C05 | C07 | 178.6° | 179.9° |
| C10 | C06 | C05 | H10 | 106.3° | 35.1° |
| C10 | C06 | C05 | H11 | 12.7° | 155.1° |
| C10 | C06 | C07 | H12 | 180.0° | 180.0° |
| C06 | C10 | C11 | H14 | 0.0° | 0.1° |
| C02 | C04 | C05 | H8 | 120.4° | 120.0° |
| C02 | C04 | C05 | H9 | 120.4° | 119.9° |
| C02 | C04 | C05 | C06 | 158.9° | 180.0° |
| C04 | C02 | C01 | H5 | 179.4° | 90.0° |
| C04 | C02 | C01 | H6 | 59.4° | 150.0° |
| C04 | C02 | C01 | H7 | 60.5° | 30.0° |
| C02 | C04 | H8 | H9 | 118.7° | 120.0° |
| C02 | C04 | C05 | H10 | 80.6° | 59.9° |
| C02 | C04 | C05 | H11 | 38.4° | 60.0° |
| O03 | C02 | C04 | C05 | 23.9° | 0.0° |
| O03 | C02 | C01 | H5 | 0.0° | 90.0° |
| O03 | C02 | C01 | H6 | 120.0° | 30.0° |
| O03 | C02 | C01 | H7 | 120.0° | 150.0° |
| O03 | C02 | C04 | H8 | 144.3° | 120.0° |
| O03 | C02 | C04 | H9 | 96.5° | 119.9° |
| N08 | C07 | C06 | C05 | 178.8° | 179.9° |
| N08 | C07 | C06 | H12 | 180.0° | 180.0° |
| C04 | C05 | C06 | H10 | 120.5° | 120.1° |
| C04 | C05 | C06 | H11 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 48.2° | 94.9° |
| C05 | C04 | H8 | H9 | 118.7° | 120.0° |
| C04 | C05 | H10 | H11 | 118.5° | 120.0° |
| C06 | C05 | C04 | H8 | 38.5° | 60.0° |
| C06 | C05 | C04 | H9 | 80.7° | 60.0° |
| C06 | C05 | H10 | H11 | 118.5° | 119.9° |
| C05 | C06 | C07 | H12 | 1.2° | 0.0° |
| C07 | C06 | C05 | H10 | 72.3° | 145.0° |
| C07 | C06 | C05 | H11 | 168.7° | 25.1° |
| C06 | C07 | N08 | H13 | 179.7° | 180.0° |
| H1 | C17 | C16 | H17 | 0.1° | 0.0° |
| H1 | C17 | C18 | H18 | 0.1° | 0.0° |
| H2 | C20 | C19 | H19 | 0.6° | 0.3° |
| H3 | C21 | C22 | H4 | 0.3° | 0.5° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H8 | C04 | C05 | H10 | 159.0° | 180.0° |
| H8 | C04 | C05 | H11 | 82.0° | 60.0° |
| H9 | C04 | C05 | H10 | 39.8° | 60.0° |
| H9 | C04 | C05 | H11 | 158.8° | 180.0° |
| H12 | C07 | N08 | H13 | 0.3° | 0.1° |
| H18 | C18 | C19 | H19 | 0.4° | 0.3° |
