A1AIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C01 | doub | 1.31Å | 1.35Å | Aromatic |
| C02 | N01 | sing | 1.34Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.41Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.42Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.52Å | |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| N02 | C11 | sing | 1.35Å | 1.31Å | Aromatic |
| C24 | C12 | sing | 1.53Å | 1.52Å | |
| F01 | C24 | sing | 1.40Å | 1.35Å | |
| F02 | C24 | sing | 1.40Å | 1.35Å | |
| F03 | C24 | sing | 1.40Å | 1.35Å | |
| C12 | N02 | sing | 1.46Å | 1.45Å | |
| N03 | N02 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | N03 | doub | 1.31Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| N04 | C03 | sing | 1.40Å | 1.45Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| O01 | C18 | sing | 1.36Å | 1.41Å | |
| C21 | O01 | sing | 1.43Å | 1.41Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| O02 | C14 | doub | 1.22Å | 1.17Å | |
| C14 | N04 | sing | 1.35Å | 1.45Å | |
| C01 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C07 | sing | 1.41Å | 1.35Å | Aromatic |
| C10 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | H02 | sing | 1.08Å | 1.08Å | |
| C04 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H05 | sing | 1.08Å | 1.08Å | |
| C09 | H06 | sing | 1.08Å | 1.08Å | |
| C11 | H07 | sing | 1.08Å | 1.08Å | |
| C12 | H08 | sing | 1.09Å | 1.10Å | |
| C12 | H09 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N04 | H01 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N01 | C02 | 120.7° | 121.8° |
| N01 | C01 | C09 | 117.6° | 121.9° |
| N01 | C01 | H02 | 121.2° | 119.1° |
| N01 | C02 | C03 | 116.3° | 120.9° |
| N01 | C02 | C07 | 122.6° | 120.1° |
| C02 | C03 | C04 | 120.8° | 119.5° |
| C02 | C03 | N04 | 112.8° | 120.2° |
| C03 | C02 | C07 | 121.1° | 119.0° |
| C04 | C05 | C06 | 120.6° | 120.9° |
| C05 | C04 | C03 | 118.6° | 120.8° |
| C05 | C04 | H03 | 120.7° | 119.6° |
| C04 | C05 | H04 | 119.7° | 119.5° |
| C05 | C06 | C07 | 120.3° | 119.9° |
| C06 | C05 | H04 | 119.7° | 119.6° |
| C05 | C06 | H05 | 119.8° | 120.1° |
| C06 | C07 | C08 | 124.3° | 121.3° |
| C06 | C07 | C02 | 118.6° | 119.9° |
| C07 | C06 | H05 | 119.8° | 120.0° |
| C07 | C08 | C09 | 120.3° | 117.8° |
| C07 | C08 | C10 | 125.0° | 121.1° |
| C08 | C07 | C02 | 117.1° | 118.8° |
| C09 | C08 | C10 | 114.5° | 121.1° |
| C08 | C09 | C01 | 121.8° | 119.6° |
| C08 | C09 | H06 | 119.1° | 120.2° |
| C08 | C10 | C11 | 131.1° | 126.3° |
| C08 | C10 | C13 | 120.3° | 126.3° |
| C10 | C11 | N02 | 105.8° | 107.6° |
| C11 | C10 | C13 | 108.2° | 107.5° |
| C10 | C11 | H07 | 127.1° | 126.2° |
| C11 | N02 | C12 | 127.6° | 125.8° |
| C11 | N02 | N03 | 111.2° | 108.3° |
| N02 | C11 | H07 | 127.1° | 126.2° |
| C12 | C24 | F01 | 108.3° | 109.5° |
| C12 | C24 | F02 | 113.6° | 109.5° |
| C12 | C24 | F03 | 107.7° | 109.5° |
| C24 | C12 | N02 | 116.0° | 109.5° |
| C24 | C12 | H08 | 107.8° | 109.4° |
| C24 | C12 | H09 | 107.8° | 109.4° |
| F01 | C24 | F02 | 108.2° | 109.5° |
| F01 | C24 | F03 | 109.2° | 109.5° |
| F02 | C24 | F03 | 109.8° | 109.5° |
| C12 | N02 | N03 | 121.1° | 125.9° |
| N02 | C12 | H08 | 107.8° | 109.5° |
| N02 | C12 | H09 | 107.8° | 109.5° |
| N02 | N03 | C13 | 107.5° | 108.6° |
| N03 | C13 | C10 | 107.2° | 108.0° |
| N03 | C13 | H10 | 126.4° | 126.0° |
| C04 | C03 | N04 | 126.2° | 120.3° |
| C03 | C04 | H03 | 120.7° | 119.6° |
| C03 | N04 | C14 | 127.7° | 119.9° |
| C03 | N04 | H01 | 116.2° | 120.1° |
| C15 | C16 | C17 | 119.7° | 119.8° |
| C16 | C15 | C14 | 122.3° | 120.0° |
| C16 | C15 | C20 | 119.5° | 119.9° |
| C15 | C16 | H11 | 120.2° | 120.1° |
| C16 | C17 | C18 | 121.2° | 120.1° |
| C17 | C16 | H11 | 120.1° | 120.1° |
| C16 | C17 | H12 | 119.4° | 119.9° |
| C17 | C18 | C19 | 118.7° | 120.2° |
| C17 | C18 | O01 | 123.2° | 119.9° |
| C18 | C17 | H12 | 119.4° | 119.9° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | C15 | 120.5° | 119.9° |
| C20 | C19 | H13 | 120.0° | 120.0° |
| C19 | C20 | H14 | 119.7° | 120.0° |
| C19 | C18 | O01 | 118.2° | 119.9° |
| C18 | C19 | H13 | 119.9° | 120.0° |
| C18 | O01 | C21 | 120.0° | 117.0° |
| O01 | C21 | C22 | 107.1° | 109.5° |
| O01 | C21 | C23 | 109.7° | 109.5° |
| O01 | C21 | H15 | 111.2° | 109.5° |
| C22 | C21 | C23 | 109.8° | 109.4° |
| C22 | C21 | H15 | 109.4° | 109.5° |
| C21 | C22 | H18 | 109.5° | 109.5° |
| C21 | C22 | H17 | 109.5° | 109.5° |
| C21 | C22 | H16 | 109.4° | 109.4° |
| C23 | C21 | H15 | 109.5° | 109.4° |
| C21 | C23 | H21 | 109.5° | 109.5° |
| C21 | C23 | H19 | 109.5° | 109.5° |
| C21 | C23 | H20 | 109.5° | 109.5° |
| C15 | C14 | O02 | 121.4° | 120.0° |
| C15 | C14 | N04 | 116.1° | 120.0° |
| C14 | C15 | C20 | 118.1° | 120.1° |
| O02 | C14 | N04 | 122.5° | 120.1° |
| C14 | N04 | H01 | 116.2° | 120.0° |
| C09 | C01 | H02 | 121.2° | 119.1° |
| C01 | C09 | H06 | 119.1° | 120.2° |
| C10 | C13 | H10 | 126.4° | 126.0° |
| C15 | C20 | H14 | 119.7° | 120.0° |
| H08 | C12 | H09 | 109.5° | 109.4° |
| H18 | C22 | H17 | 109.5° | 109.5° |
| H18 | C22 | H16 | 109.5° | 109.5° |
| H17 | C22 | H16 | 109.5° | 109.5° |
| H21 | C23 | H19 | 109.5° | 109.4° |
| H21 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N01 | C02 | C03 | 179.0° | 180.0° |
| N01 | C01 | C09 | C08 | 0.5° | 0.4° |
| N01 | C01 | C09 | H02 | 180.0° | 179.6° |
| C01 | N01 | C02 | C07 | 0.0° | 0.1° |
| N01 | C01 | C09 | H06 | 179.4° | 179.7° |
| N01 | C02 | C03 | C07 | 179.0° | 180.0° |
| N01 | C02 | C07 | C06 | 179.8° | 180.0° |
| N01 | C02 | C07 | C08 | 0.7° | 0.3° |
| N01 | C02 | C03 | C04 | 179.1° | 180.0° |
| N01 | C02 | C03 | N04 | 3.7° | 0.0° |
| C02 | N01 | C01 | C09 | 0.1° | 0.1° |
| C02 | N01 | C01 | H02 | 179.9° | 179.7° |
| C02 | C03 | C04 | C05 | 1.7° | 0.0° |
| C03 | C02 | C07 | C06 | 1.2° | 0.0° |
| C03 | C02 | C07 | C08 | 178.2° | 179.7° |
| C02 | C03 | C04 | N04 | 174.7° | 180.0° |
| C02 | C03 | N04 | C14 | 167.2° | 155.2° |
| C02 | C03 | C04 | H03 | 178.3° | 180.0° |
| C02 | C03 | N04 | H01 | 12.8° | 24.9° |
| C04 | C05 | C06 | H04 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.5° | 0.1° |
| C05 | C04 | C03 | H03 | 180.0° | 180.0° |
| C05 | C04 | C03 | N04 | 176.4° | 180.0° |
| C04 | C05 | C06 | H05 | 179.5° | 180.0° |
| C05 | C06 | C07 | H05 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 178.9° | 179.7° |
| C06 | C05 | C04 | C03 | 1.0° | 0.0° |
| C05 | C06 | C07 | C02 | 0.5° | 0.1° |
| C06 | C05 | C04 | H03 | 179.0° | 180.0° |
| C06 | C07 | C08 | C02 | 179.4° | 179.8° |
| C06 | C07 | C08 | C09 | 179.3° | 179.7° |
| C06 | C07 | C08 | C10 | 4.4° | 0.3° |
| C07 | C06 | C05 | H04 | 179.5° | 179.9° |
| C07 | C08 | C09 | C10 | 175.4° | 179.4° |
| C07 | C08 | C10 | C11 | 143.8° | 130.3° |
| C07 | C08 | C09 | C01 | 1.3° | 0.6° |
| C07 | C08 | C10 | C13 | 44.8° | 50.0° |
| C08 | C07 | C06 | H05 | 1.1° | 0.2° |
| C07 | C08 | C09 | H06 | 178.7° | 179.5° |
| C09 | C08 | C10 | C11 | 41.1° | 50.3° |
| C08 | C09 | C01 | H06 | 180.0° | 179.9° |
| C09 | C08 | C07 | C02 | 1.3° | 0.5° |
| C09 | C08 | C10 | C13 | 130.3° | 129.5° |
| C08 | C09 | C01 | H02 | 179.5° | 180.0° |
| C08 | C10 | C11 | C13 | 172.2° | 179.8° |
| C08 | C10 | C11 | N02 | 174.5° | 180.0° |
| C08 | C10 | C13 | N03 | 176.0° | 180.0° |
| C10 | C08 | C09 | C01 | 176.6° | 180.0° |
| C10 | C08 | C07 | C02 | 176.2° | 180.0° |
| C10 | C08 | C09 | H06 | 3.3° | 0.1° |
| C08 | C10 | C11 | H07 | 5.5° | 0.0° |
| C08 | C10 | C13 | H10 | 4.0° | 0.1° |
| C10 | C11 | N02 | H07 | 180.0° | 179.9° |
| C10 | C11 | N02 | C12 | 178.0° | 180.0° |
| C10 | C11 | N02 | N03 | 1.0° | 0.1° |
| C11 | C10 | C13 | N03 | 2.8° | 0.2° |
| C11 | C10 | C13 | H10 | 177.2° | 179.7° |
| C11 | N02 | C12 | C24 | 114.1° | 125.0° |
| C11 | N02 | C12 | N03 | 178.9° | 179.9° |
| C11 | N02 | N03 | C13 | 0.7° | 0.0° |
| N02 | C11 | C10 | C13 | 2.3° | 0.2° |
| C11 | N02 | C12 | H08 | 125.0° | 5.0° |
| C11 | N02 | C12 | H09 | 6.8° | 115.0° |
| C12 | C24 | F01 | F02 | 123.6° | 120.1° |
| C12 | C24 | F01 | F03 | 117.0° | 120.0° |
| C12 | C24 | F02 | F03 | 120.6° | 120.0° |
| C24 | C12 | N02 | H08 | 120.9° | 120.0° |
| C24 | C12 | N02 | H09 | 120.9° | 120.0° |
| C24 | C12 | N02 | N03 | 64.8° | 54.9° |
| C24 | C12 | H08 | H09 | 117.0° | 119.9° |
| F01 | C24 | F02 | F03 | 119.1° | 120.0° |
| F01 | C24 | C12 | N02 | 174.3° | 60.0° |
| F01 | C24 | C12 | H08 | 64.8° | 180.0° |
| F01 | C24 | C12 | H09 | 53.3° | 60.1° |
| F02 | C24 | C12 | N02 | 54.0° | 180.0° |
| F02 | C24 | C12 | H08 | 175.0° | 59.9° |
| F02 | C24 | C12 | H09 | 66.9° | 60.0° |
| F03 | C24 | C12 | N02 | 67.8° | 60.0° |
| F03 | C24 | C12 | H08 | 53.2° | 60.0° |
| F03 | C24 | C12 | H09 | 171.3° | 180.0° |
| C12 | N02 | N03 | C13 | 179.8° | 179.9° |
| C12 | N02 | C11 | H07 | 2.0° | 0.0° |
| N02 | C12 | H08 | H09 | 117.1° | 120.1° |
| N02 | N03 | C13 | C10 | 2.1° | 0.1° |
| N03 | N02 | C11 | H07 | 179.0° | 179.9° |
| N03 | N02 | C12 | H08 | 56.1° | 174.8° |
| N03 | N02 | C12 | H09 | 174.2° | 65.1° |
| N02 | N03 | C13 | H10 | 177.9° | 179.8° |
| N03 | C13 | C10 | H10 | 180.0° | 179.9° |
| C04 | C03 | N04 | C14 | 7.8° | 24.8° |
| C04 | C03 | C02 | C07 | 1.8° | 0.0° |
| C03 | C04 | C05 | H04 | 179.0° | 180.0° |
| C04 | C03 | N04 | H01 | 172.1° | 155.2° |
| C03 | N04 | C14 | C15 | 175.6° | 174.2° |
| C03 | N04 | C14 | O02 | 4.6° | 5.8° |
| C03 | N04 | C14 | H01 | 180.0° | 179.9° |
| N04 | C03 | C02 | C07 | 177.2° | 180.0° |
| N04 | C03 | C04 | H03 | 3.6° | 0.1° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 3.4° | 0.0° |
| C16 | C15 | C20 | C19 | 2.6° | 0.6° |
| C16 | C15 | C14 | C20 | 175.9° | 179.8° |
| C16 | C15 | C14 | O02 | 25.1° | 179.7° |
| C16 | C15 | C14 | N04 | 154.7° | 0.3° |
| C15 | C16 | C17 | H12 | 176.6° | 180.0° |
| C16 | C15 | C20 | H14 | 177.4° | 179.7° |
| C16 | C17 | C18 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.1° |
| C16 | C17 | C18 | O01 | 179.6° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 4.2° | 0.3° |
| C17 | C18 | C19 | C20 | 0.8° | 0.2° |
| C17 | C18 | C19 | O01 | 179.6° | 179.9° |
| C17 | C18 | O01 | C21 | 5.7° | 5.5° |
| C18 | C17 | C16 | H11 | 176.6° | 179.9° |
| C17 | C18 | C19 | H13 | 179.2° | 179.9° |
| C20 | C19 | C18 | H13 | 180.0° | 179.7° |
| C20 | C19 | C18 | O01 | 178.8° | 179.7° |
| C19 | C20 | C15 | C14 | 178.6° | 179.7° |
| C19 | C20 | C15 | H14 | 180.0° | 179.8° |
| C19 | C18 | O01 | C21 | 174.7° | 174.4° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C19 | C18 | C17 | H12 | 179.2° | 180.0° |
| C18 | C19 | C20 | H14 | 179.9° | 179.7° |
| C18 | O01 | C21 | C22 | 166.8° | 145.6° |
| C18 | O01 | C21 | C23 | 74.1° | 94.4° |
| O01 | C18 | C17 | H12 | 0.5° | 0.1° |
| O01 | C18 | C19 | H13 | 1.2° | 0.0° |
| C18 | O01 | C21 | H15 | 47.2° | 25.5° |
| O01 | C21 | C22 | C23 | 119.1° | 120.0° |
| O01 | C21 | C22 | H15 | 120.7° | 120.1° |
| O01 | C21 | C23 | H15 | 122.3° | 120.0° |
| O01 | C21 | C22 | H18 | 180.0° | 60.0° |
| O01 | C21 | C22 | H17 | 60.0° | 180.0° |
| O01 | C21 | C22 | H16 | 60.0° | 60.0° |
| O01 | C21 | C23 | H21 | 180.0° | 60.0° |
| O01 | C21 | C23 | H19 | 60.0° | 60.0° |
| O01 | C21 | C23 | H20 | 60.0° | 180.0° |
| C22 | C21 | C23 | H15 | 120.2° | 120.0° |
| C21 | C22 | H18 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | H16 | 120.0° | 120.0° |
| C21 | C22 | H17 | H16 | 120.0° | 120.0° |
| C22 | C21 | C23 | H21 | 62.5° | 60.0° |
| C22 | C21 | C23 | H19 | 177.5° | 180.0° |
| C22 | C21 | C23 | H20 | 57.5° | 60.0° |
| C23 | C21 | C22 | H18 | 61.0° | 60.0° |
| C23 | C21 | C22 | H17 | 59.1° | 60.0° |
| C23 | C21 | C22 | H16 | 179.1° | 180.0° |
| C21 | C23 | H21 | H19 | 120.0° | 120.0° |
| C21 | C23 | H21 | H20 | 120.0° | 120.1° |
| C21 | C23 | H19 | H20 | 120.0° | 120.0° |
| C15 | C14 | O02 | N04 | 179.9° | 179.9° |
| C14 | C15 | C16 | H11 | 0.1° | 0.0° |
| C14 | C15 | C20 | H14 | 1.4° | 0.1° |
| C15 | C14 | N04 | H01 | 4.4° | 5.8° |
| O02 | C14 | C15 | C20 | 150.7° | 0.1° |
| O02 | C14 | N04 | H01 | 175.4° | 174.3° |
| N04 | C14 | C15 | C20 | 29.4° | 180.0° |
| C02 | C07 | C06 | H05 | 179.5° | 180.0° |
| C13 | C10 | C11 | H07 | 177.7° | 179.8° |
| C20 | C15 | C16 | H11 | 175.8° | 179.8° |
| C15 | C20 | C19 | H13 | 179.9° | 179.8° |
| H02 | C01 | C09 | H06 | 0.6° | 0.1° |
| H03 | C04 | C05 | H04 | 1.0° | 0.0° |
| H04 | C05 | C06 | H05 | 0.5° | 0.0° |
| H11 | C16 | C17 | H12 | 3.4° | 0.0° |
| H13 | C19 | C20 | H14 | 0.1° | 0.0° |
| H15 | C21 | C22 | H18 | 59.3° | 179.9° |
| H15 | C21 | C22 | H17 | 179.3° | 59.9° |
| H15 | C21 | C22 | H16 | 60.7° | 60.1° |
| H15 | C21 | C23 | H21 | 57.7° | 180.0° |
| H15 | C21 | C23 | H19 | 62.3° | 60.0° |
| H15 | C21 | C23 | H20 | 177.7° | 60.0° |
| H18 | C22 | H17 | H16 | 120.0° | 120.0° |
| H21 | C23 | H19 | H20 | 120.0° | 120.0° |
