A1H3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | O15 | sing | 1.43Å | 1.42Å | |
| O15 | C14 | sing | 1.36Å | 1.40Å | |
| C14 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| O05 | C04 | doub | 1.22Å | 1.23Å | |
| C04 | C06 | sing | 1.41Å | 1.50Å | |
| C04 | O03 | sing | 1.35Å | 1.38Å | |
| C06 | C07 | doub | 1.36Å | 1.35Å | |
| C24 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C08 | sing | 1.47Å | 1.48Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.40Å | Aromatic |
| O03 | C02 | sing | 1.43Å | 1.47Å | |
| C07 | C08 | sing | 1.46Å | 1.48Å | |
| C08 | C09 | doub | 1.37Å | 1.40Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C13 | 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 | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 117.2° | 120.0° |
| C20 | C21 | C22 | 122.3° | 120.0° |
| C21 | C20 | H2 | 121.4° | 120.0° |
| C20 | C21 | H3 | 118.8° | 120.1° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | H2 | 121.4° | 120.0° |
| C20 | C19 | H17 | 119.9° | 120.0° |
| C21 | C22 | C17 | 122.1° | 120.0° |
| C22 | C21 | H3 | 118.9° | 120.0° |
| C21 | C22 | H4 | 118.9° | 120.0° |
| C19 | C18 | C17 | 123.1° | 120.0° |
| C19 | C18 | H16 | 118.5° | 120.0° |
| C18 | C19 | H17 | 119.9° | 120.0° |
| C22 | C17 | C18 | 115.0° | 120.0° |
| C22 | C17 | C16 | 123.5° | 120.0° |
| C17 | C22 | H4 | 118.9° | 120.0° |
| C18 | C17 | C16 | 121.4° | 120.0° |
| C17 | C18 | H16 | 118.4° | 120.0° |
| C17 | C16 | O15 | 117.0° | 109.5° |
| C17 | C16 | H14 | 107.5° | 109.4° |
| C17 | C16 | H15 | 107.5° | 109.5° |
| C16 | O15 | C14 | 119.4° | 117.0° |
| O15 | C16 | H14 | 107.6° | 109.5° |
| O15 | C16 | H15 | 107.6° | 109.5° |
| O15 | C14 | C23 | 121.6° | 119.9° |
| O15 | C14 | C13 | 118.1° | 119.9° |
| C23 | C14 | C13 | 120.3° | 120.2° |
| C14 | C23 | C24 | 121.4° | 120.5° |
| C14 | C23 | H18 | 119.3° | 119.8° |
| C14 | C13 | C12 | 120.3° | 119.6° |
| C14 | C13 | H1 | 119.8° | 120.2° |
| C23 | C24 | C11 | 117.6° | 120.0° |
| C23 | C24 | H5 | 121.2° | 120.0° |
| C24 | C23 | H18 | 119.3° | 119.7° |
| C13 | C12 | C11 | 117.8° | 120.1° |
| C13 | C12 | C08 | 133.9° | 133.9° |
| C12 | C13 | H1 | 119.8° | 120.2° |
| O05 | C04 | C06 | 124.0° | 120.0° |
| O05 | C04 | O03 | 116.7° | 120.0° |
| C06 | C04 | O03 | 119.3° | 120.0° |
| C04 | C06 | C07 | 126.8° | 120.1° |
| C04 | C06 | H11 | 116.6° | 120.0° |
| C04 | O03 | C02 | 118.5° | 117.0° |
| C06 | C07 | C08 | 124.8° | 120.0° |
| C07 | C06 | H11 | 116.6° | 120.0° |
| C06 | C07 | H12 | 117.6° | 120.0° |
| C24 | C11 | C12 | 122.6° | 119.5° |
| C24 | C11 | N10 | 129.3° | 133.1° |
| C11 | C24 | H5 | 121.2° | 120.0° |
| C11 | C12 | C08 | 108.2° | 106.0° |
| C12 | C11 | N10 | 108.1° | 107.5° |
| C12 | C08 | C07 | 130.4° | 126.8° |
| C12 | C08 | C09 | 104.7° | 106.4° |
| C11 | N10 | C09 | 107.9° | 110.4° |
| C11 | N10 | H19 | 126.0° | 124.8° |
| O03 | C02 | C01 | 110.1° | 109.5° |
| O03 | C02 | H9 | 109.3° | 109.5° |
| O03 | C02 | H10 | 109.3° | 109.5° |
| C07 | C08 | C09 | 124.9° | 126.7° |
| C08 | C07 | H12 | 117.6° | 120.0° |
| C08 | C09 | N10 | 111.1° | 109.7° |
| C08 | C09 | H13 | 124.4° | 125.2° |
| N10 | C09 | H13 | 124.5° | 125.1° |
| C09 | N10 | H19 | 126.1° | 124.8° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 109.3° | 109.5° |
| C01 | C02 | H10 | 109.3° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H9 | C02 | H10 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H2 | 180.0° | 179.8° |
| C20 | C21 | C22 | H3 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.2° | 0.3° |
| C20 | C21 | C22 | C17 | 0.0° | 0.1° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C21 | C20 | C19 | H17 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | H17 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H3 | 179.8° | 180.0° |
| C20 | C19 | C18 | H16 | 179.8° | 180.0° |
| C21 | C22 | C17 | H4 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 0.3° | 0.3° |
| C21 | C22 | C17 | C16 | 178.2° | 180.0° |
| C22 | C21 | C20 | H2 | 179.8° | 180.0° |
| C19 | C18 | C17 | C22 | 0.4° | 0.3° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 178.3° | 180.0° |
| C18 | C19 | C20 | H2 | 179.9° | 180.0° |
| C22 | C17 | C18 | C16 | 178.0° | 179.7° |
| C22 | C17 | C16 | O15 | 43.6° | 90.0° |
| C17 | C22 | C21 | H3 | 180.0° | 179.7° |
| C22 | C17 | C16 | H14 | 164.7° | 150.0° |
| C22 | C17 | C16 | H15 | 77.5° | 30.1° |
| C22 | C17 | C18 | H16 | 179.6° | 179.7° |
| C18 | C17 | C16 | O15 | 138.6° | 89.7° |
| C18 | C17 | C22 | H4 | 179.7° | 179.8° |
| C18 | C17 | C16 | H14 | 17.5° | 30.3° |
| C18 | C17 | C16 | H15 | 100.3° | 150.2° |
| C17 | C18 | C19 | H17 | 179.8° | 179.7° |
| C17 | C16 | O15 | H14 | 121.1° | 119.9° |
| C17 | C16 | O15 | H15 | 121.1° | 120.0° |
| C17 | C16 | O15 | C14 | 132.4° | 180.0° |
| C16 | C17 | C22 | H4 | 1.8° | 0.1° |
| C17 | C16 | H14 | H15 | 116.6° | 120.0° |
| C16 | C17 | C18 | H16 | 1.6° | 0.0° |
| C16 | O15 | C14 | C23 | 9.6° | 0.0° |
| C16 | O15 | C14 | C13 | 171.4° | 180.0° |
| O15 | C16 | H14 | H15 | 116.6° | 120.1° |
| O15 | C14 | C23 | C13 | 179.0° | 180.0° |
| O15 | C14 | C23 | C24 | 178.8° | 180.0° |
| O15 | C14 | C13 | C12 | 179.3° | 180.0° |
| O15 | C14 | C13 | H1 | 0.7° | 0.2° |
| C14 | O15 | C16 | H14 | 106.5° | 60.1° |
| C14 | O15 | C16 | H15 | 11.3° | 60.0° |
| O15 | C14 | C23 | H18 | 1.2° | 0.0° |
| C14 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C23 | C24 | C11 | 0.5° | 0.2° |
| C23 | C14 | C13 | H1 | 179.8° | 179.7° |
| C14 | C23 | C24 | H5 | 179.5° | 179.7° |
| C13 | C14 | C23 | C24 | 0.2° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | C12 | C08 | 178.9° | 179.8° |
| C13 | C14 | C23 | H18 | 179.8° | 179.9° |
| C23 | C24 | C11 | H5 | 180.0° | 179.5° |
| C23 | C24 | C11 | C12 | 0.5° | 0.4° |
| C23 | C24 | C11 | N10 | 179.7° | 179.9° |
| C13 | C12 | C11 | C24 | 0.1° | 0.4° |
| C13 | C12 | C11 | C08 | 179.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.5° | 180.0° |
| C13 | C12 | C08 | C07 | 1.4° | 0.0° |
| C13 | C12 | C08 | C09 | 179.2° | 180.0° |
| O05 | C04 | C06 | O03 | 177.4° | 180.0° |
| O05 | C04 | C06 | C07 | 179.2° | 0.0° |
| O05 | C04 | O03 | C02 | 62.8° | 0.0° |
| O05 | C04 | C06 | H11 | 0.7° | 179.9° |
| C04 | C06 | C07 | H11 | 180.0° | 180.0° |
| C06 | C04 | O03 | C02 | 114.8° | 180.0° |
| C04 | C06 | C07 | C08 | 179.4° | 180.0° |
| C04 | C06 | C07 | H12 | 0.6° | 0.0° |
| O03 | C04 | C06 | C07 | 3.4° | 180.0° |
| C04 | O03 | C02 | C01 | 52.0° | 180.0° |
| C04 | O03 | C02 | H9 | 172.1° | 60.0° |
| C04 | O03 | C02 | H10 | 68.1° | 59.9° |
| O03 | C04 | C06 | H11 | 176.7° | 0.0° |
| C06 | C07 | C08 | C12 | 4.2° | 180.0° |
| C06 | C07 | C08 | H12 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 175.1° | 0.0° |
| C24 | C11 | C12 | N10 | 179.4° | 179.6° |
| C24 | C11 | C12 | C08 | 178.8° | 179.5° |
| C24 | C11 | N10 | C09 | 178.9° | 179.5° |
| C11 | C24 | C23 | H18 | 179.4° | 179.8° |
| C24 | C11 | N10 | H19 | 1.1° | 0.0° |
| C11 | C12 | C08 | C07 | 179.9° | 180.0° |
| C11 | C12 | C08 | C09 | 0.5° | 0.0° |
| C12 | C11 | N10 | C09 | 0.4° | 0.0° |
| C11 | C12 | C13 | H1 | 179.8° | 180.0° |
| C12 | C11 | C24 | H5 | 179.5° | 179.9° |
| C12 | C11 | N10 | H19 | 179.6° | 179.5° |
| C08 | C12 | C11 | N10 | 0.5° | 0.0° |
| C12 | C08 | C07 | C09 | 179.3° | 180.0° |
| C12 | C08 | C09 | N10 | 0.2° | 0.0° |
| C08 | C12 | C13 | H1 | 1.1° | 0.0° |
| C12 | C08 | C07 | H12 | 175.8° | 0.0° |
| C12 | C08 | C09 | H13 | 179.8° | 180.0° |
| C11 | N10 | C09 | C08 | 0.1° | 0.0° |
| C11 | N10 | C09 | H19 | 180.0° | 179.5° |
| N10 | C11 | C24 | H5 | 0.3° | 0.6° |
| C11 | N10 | C09 | H13 | 179.9° | 180.0° |
| O03 | C02 | C01 | H9 | 120.1° | 120.0° |
| O03 | C02 | C01 | H10 | 120.1° | 120.1° |
| O03 | C02 | C01 | H6 | 180.0° | 59.9° |
| O03 | C02 | C01 | H7 | 60.0° | 60.0° |
| O03 | C02 | C01 | H8 | 60.0° | 180.0° |
| O03 | C02 | H9 | H10 | 119.7° | 120.0° |
| C07 | C08 | C09 | N10 | 179.7° | 180.0° |
| C08 | C07 | C06 | H11 | 0.6° | 0.0° |
| C07 | C08 | C09 | H13 | 0.3° | 0.0° |
| C08 | C09 | N10 | H13 | 180.0° | 180.0° |
| C09 | C08 | C07 | H12 | 4.9° | 179.9° |
| C08 | C09 | N10 | H19 | 179.9° | 179.5° |
| C02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | H9 | H10 | 119.7° | 120.0° |
| H2 | C20 | C21 | H3 | 0.2° | 0.2° |
| H2 | C20 | C19 | H17 | 0.1° | 0.2° |
| H3 | C21 | C22 | H4 | 0.0° | 0.2° |
| H5 | C24 | C23 | H18 | 0.5° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H6 | C01 | C02 | H9 | 59.9° | 60.1° |
| H6 | C01 | C02 | H10 | 59.9° | 180.0° |
| H7 | C01 | C02 | H9 | 179.9° | 180.0° |
| H7 | C01 | C02 | H10 | 60.1° | 60.1° |
| H8 | C01 | C02 | H9 | 60.1° | 60.0° |
| H8 | C01 | C02 | H10 | 179.9° | 59.9° |
| H11 | C06 | C07 | H12 | 179.4° | 179.9° |
| H13 | C09 | N10 | H19 | 0.1° | 0.5° |
| H16 | C18 | C19 | H17 | 0.2° | 0.3° |
