A1A5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| N02 | C10 | trip | 1.14Å | 1.14Å | |
| C18 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.43Å | 1.49Å | |
| C20 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.56Å | |
| C12 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.58Å | |
| C04 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | N01 | sing | 1.33Å | 1.35Å | Aromatic |
| C05 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| N01 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C19 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O01 | sing | 1.36Å | 1.43Å | |
| O01 | C17 | sing | 1.43Å | 1.42Å | |
| C17 | C21 | sing | 1.53Å | 1.46Å | |
| C21 | C24 | sing | 1.54Å | 1.56Å | |
| C21 | C22 | sing | 1.55Å | 1.55Å | |
| C24 | N03 | sing | 1.48Å | 1.34Å | |
| C22 | C23 | sing | 1.55Å | 1.32Å | |
| C23 | N03 | sing | 1.49Å | 1.61Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C07 | H03 | sing | 1.08Å | 1.08Å | |
| C08 | H04 | sing | 1.08Å | 1.08Å | |
| C11 | H07 | sing | 1.08Å | 1.08Å | |
| C12 | H08 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| N03 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C18 | 116.6° | 119.8° |
| C13 | C14 | C01 | 124.2° | 119.9° |
| C14 | C13 | H12 | 109.5° | 109.5° |
| C14 | C13 | H13 | 109.5° | 109.5° |
| C14 | C13 | H11 | 109.4° | 109.4° |
| N02 | C10 | C09 | 179.7° | 179.9° |
| C14 | C18 | C20 | 120.9° | 120.1° |
| C18 | C14 | C01 | 119.2° | 120.3° |
| C14 | C18 | H17 | 119.6° | 120.0° |
| C18 | C20 | C03 | 120.4° | 119.9° |
| C20 | C18 | H17 | 119.5° | 119.9° |
| C18 | C20 | H19 | 119.8° | 120.0° |
| C14 | C01 | C02 | 119.9° | 120.2° |
| C14 | C01 | H01 | 120.1° | 119.9° |
| C10 | C09 | C08 | 119.6° | 120.1° |
| C10 | C09 | C11 | 119.9° | 120.0° |
| C20 | C03 | C02 | 119.2° | 119.7° |
| C20 | C03 | C04 | 120.2° | 120.1° |
| C03 | C20 | H19 | 119.8° | 120.1° |
| C08 | C09 | C11 | 120.5° | 119.9° |
| C09 | C08 | C07 | 119.8° | 120.0° |
| C09 | C08 | H04 | 120.1° | 120.0° |
| C09 | C11 | C12 | 119.6° | 120.0° |
| C09 | C11 | H07 | 120.2° | 120.0° |
| C01 | C02 | C03 | 120.4° | 119.8° |
| C02 | C01 | H01 | 120.0° | 119.9° |
| C01 | C02 | H02 | 119.8° | 120.1° |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C08 | C07 | H03 | 120.0° | 120.0° |
| C07 | C08 | H04 | 120.1° | 120.0° |
| C11 | C12 | C06 | 120.2° | 120.0° |
| C12 | C11 | H07 | 120.2° | 120.0° |
| C11 | C12 | H08 | 119.9° | 120.0° |
| C07 | C06 | C12 | 119.9° | 120.1° |
| C07 | C06 | C05 | 119.7° | 120.0° |
| C06 | C07 | H03 | 120.1° | 120.0° |
| C02 | C03 | C04 | 120.6° | 120.1° |
| C03 | C02 | H02 | 119.8° | 120.1° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C03 | C04 | N01 | 119.0° | 119.7° |
| C12 | C06 | C05 | 120.4° | 120.0° |
| C06 | C12 | H08 | 119.9° | 120.0° |
| C06 | C05 | C04 | 120.9° | 120.5° |
| C06 | C05 | C15 | 120.3° | 120.6° |
| C05 | C04 | N01 | 121.0° | 120.4° |
| C04 | C05 | C15 | 118.7° | 118.9° |
| C04 | N01 | C19 | 121.9° | 121.8° |
| C05 | C15 | C16 | 118.5° | 118.4° |
| C05 | C15 | H14 | 120.8° | 120.8° |
| N01 | C19 | C16 | 120.7° | 121.1° |
| N01 | C19 | H18 | 119.7° | 119.5° |
| C15 | C16 | C19 | 119.2° | 119.4° |
| C15 | C16 | O01 | 123.2° | 120.3° |
| C16 | C15 | H14 | 120.7° | 120.8° |
| C19 | C16 | O01 | 117.6° | 120.3° |
| C16 | C19 | H18 | 119.7° | 119.4° |
| C16 | O01 | C17 | 116.7° | 117.0° |
| O01 | C17 | C21 | 106.5° | 109.4° |
| O01 | C17 | H15 | 110.2° | 109.5° |
| O01 | C17 | H16 | 110.2° | 109.4° |
| C17 | C21 | C24 | 117.1° | 110.3° |
| C17 | C21 | C22 | 109.3° | 110.3° |
| C21 | C17 | H15 | 110.2° | 109.5° |
| C21 | C17 | H16 | 110.2° | 109.4° |
| C17 | C21 | H20 | 111.2° | 110.3° |
| C24 | C21 | C22 | 98.7° | 105.1° |
| C21 | C24 | N03 | 107.1° | 107.1° |
| C24 | C21 | H20 | 109.8° | 110.3° |
| C21 | C24 | H27 | 110.1° | 109.9° |
| C21 | C24 | H26 | 110.0° | 109.9° |
| C21 | C22 | C23 | 103.5° | 102.9° |
| C22 | C21 | H20 | 109.9° | 110.4° |
| C21 | C22 | H22 | 110.9° | 110.7° |
| C21 | C22 | H21 | 110.9° | 110.7° |
| C24 | N03 | C23 | 106.3° | 105.8° |
| N03 | C24 | H27 | 110.1° | 110.0° |
| N03 | C24 | H26 | 110.1° | 109.9° |
| C24 | N03 | H2 | 110.3° | 111.0° |
| C22 | C23 | N03 | 100.6° | 103.2° |
| C23 | C22 | H22 | 110.9° | 110.7° |
| C23 | C22 | H21 | 110.9° | 110.7° |
| C22 | C23 | H1 | 111.6° | 110.7° |
| C22 | C23 | H23 | 111.7° | 110.7° |
| N03 | C23 | H1 | 111.7° | 110.7° |
| N03 | C23 | H23 | 111.7° | 110.7° |
| C23 | N03 | H2 | 110.2° | 110.9° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H13 | C13 | H11 | 109.5° | 109.4° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H22 | C22 | H21 | 109.5° | 110.9° |
| H1 | C23 | H23 | 109.4° | 110.7° |
| H27 | C24 | H26 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C18 | C01 | 179.8° | 180.0° |
| C13 | C14 | C18 | C20 | 179.8° | 179.4° |
| C13 | C14 | C01 | C02 | 179.9° | 180.0° |
| C13 | C14 | C01 | H01 | 0.1° | 0.3° |
| C14 | C13 | H12 | H13 | 120.0° | 120.0° |
| C14 | C13 | H12 | H11 | 120.0° | 120.0° |
| C14 | C13 | H13 | H11 | 120.0° | 120.0° |
| C13 | C14 | C18 | H17 | 0.1° | 0.0° |
| N02 | C10 | C09 | C08 | 0.0° | 57.8° |
| N02 | C10 | C09 | C11 | 180.0° | 122.3° |
| C14 | C18 | C20 | H17 | 180.0° | 179.4° |
| C14 | C18 | C20 | C03 | 0.0° | 0.8° |
| C18 | C14 | C01 | C02 | 0.3° | 0.0° |
| C18 | C14 | C01 | H01 | 179.7° | 179.7° |
| C18 | C14 | C13 | H12 | 89.9° | 90.0° |
| C18 | C14 | C13 | H13 | 150.1° | 30.0° |
| C18 | C14 | C13 | H11 | 30.1° | 150.0° |
| C14 | C18 | C20 | H19 | 180.0° | 180.0° |
| C20 | C18 | C14 | C01 | 0.1° | 0.6° |
| C18 | C20 | C03 | H19 | 180.0° | 179.2° |
| C18 | C20 | C03 | C02 | 0.2° | 0.5° |
| C18 | C20 | C03 | C04 | 179.5° | 179.4° |
| C14 | C01 | C02 | H01 | 180.0° | 179.7° |
| C14 | C01 | C02 | C03 | 0.5° | 0.3° |
| C14 | C01 | C02 | H02 | 179.5° | 179.7° |
| C01 | C14 | C13 | H12 | 89.9° | 90.0° |
| C01 | C14 | C13 | H13 | 30.2° | 150.0° |
| C01 | C14 | C13 | H11 | 150.1° | 30.0° |
| C01 | C14 | C18 | H17 | 179.9° | 180.0° |
| C10 | C09 | C08 | C11 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C10 | C09 | C11 | C12 | 179.9° | 179.7° |
| C10 | C09 | C08 | H04 | 0.1° | 0.2° |
| C10 | C09 | C11 | H07 | 0.1° | 0.0° |
| C20 | C03 | C02 | C01 | 0.4° | 0.0° |
| C20 | C03 | C02 | C04 | 179.3° | 179.9° |
| C20 | C03 | C04 | C05 | 60.3° | 34.9° |
| C20 | C03 | C04 | N01 | 120.5° | 144.8° |
| C20 | C03 | C02 | H02 | 179.5° | 180.0° |
| C03 | C20 | C18 | H17 | 180.0° | 179.8° |
| C09 | C08 | C07 | H04 | 180.0° | 179.9° |
| C08 | C09 | C11 | C12 | 0.1° | 0.2° |
| C09 | C08 | C07 | C06 | 0.5° | 0.1° |
| C09 | C08 | C07 | H03 | 179.5° | 179.9° |
| C08 | C09 | C11 | H07 | 179.9° | 179.9° |
| C11 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C11 | C12 | H07 | 180.0° | 179.7° |
| C09 | C11 | C12 | C06 | 0.0° | 0.5° |
| C11 | C09 | C08 | H04 | 179.9° | 180.0° |
| C09 | C11 | C12 | H08 | 180.0° | 180.0° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 179.7° | 179.9° |
| C08 | C07 | C06 | H03 | 180.0° | 180.0° |
| C08 | C07 | C06 | C12 | 0.6° | 0.2° |
| C08 | C07 | C06 | C05 | 179.5° | 179.9° |
| C11 | C12 | C06 | C07 | 0.3° | 0.5° |
| C11 | C12 | C06 | H08 | 180.0° | 179.5° |
| C11 | C12 | C06 | C05 | 179.3° | 179.8° |
| C07 | C06 | C12 | C05 | 178.9° | 179.7° |
| C07 | C06 | C05 | C04 | 120.0° | 130.0° |
| C07 | C06 | C05 | C15 | 59.0° | 50.0° |
| C06 | C07 | C08 | H04 | 179.5° | 179.9° |
| C07 | C06 | C12 | H08 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 119.0° | 145.0° |
| C02 | C03 | C04 | N01 | 60.2° | 35.3° |
| C03 | C02 | C01 | H01 | 179.5° | 180.0° |
| C02 | C03 | C20 | H19 | 179.8° | 179.7° |
| C03 | C04 | C05 | C06 | 1.1° | 0.1° |
| C03 | C04 | C05 | N01 | 179.2° | 179.6° |
| C03 | C04 | C05 | C15 | 179.9° | 180.0° |
| C03 | C04 | N01 | C19 | 179.6° | 179.8° |
| C04 | C03 | C02 | H02 | 0.3° | 0.1° |
| C04 | C03 | C20 | H19 | 0.5° | 0.2° |
| C12 | C06 | C05 | C04 | 58.9° | 50.3° |
| C12 | C06 | C05 | C15 | 122.1° | 129.7° |
| C12 | C06 | C07 | H03 | 179.5° | 179.7° |
| C06 | C12 | C11 | H07 | 180.0° | 179.8° |
| C06 | C05 | C04 | C15 | 179.0° | 180.0° |
| C06 | C05 | C04 | N01 | 179.7° | 179.7° |
| C06 | C05 | C15 | C16 | 179.6° | 180.0° |
| C05 | C06 | C07 | H03 | 0.5° | 0.1° |
| C05 | C06 | C12 | H08 | 0.7° | 0.3° |
| C06 | C05 | C15 | H14 | 0.4° | 0.0° |
| C05 | C04 | N01 | C19 | 0.4° | 0.6° |
| C04 | C05 | C15 | C16 | 0.6° | 0.0° |
| C04 | C05 | C15 | H14 | 179.4° | 180.0° |
| N01 | C04 | C05 | C15 | 0.7° | 0.3° |
| C04 | N01 | C19 | C16 | 0.1° | 0.6° |
| C04 | N01 | C19 | H18 | 179.9° | 179.7° |
| C05 | C15 | C16 | H14 | 180.0° | 179.9° |
| C05 | C15 | C16 | C19 | 0.3° | 0.0° |
| C05 | C15 | C16 | O01 | 179.9° | 180.0° |
| N01 | C19 | C16 | C15 | 0.1° | 0.3° |
| N01 | C19 | C16 | H18 | 180.0° | 179.8° |
| N01 | C19 | C16 | O01 | 179.9° | 179.7° |
| C15 | C16 | C19 | O01 | 179.8° | 180.0° |
| C15 | C16 | O01 | C17 | 4.4° | 180.0° |
| C15 | C16 | C19 | H18 | 179.9° | 180.0° |
| C19 | C16 | O01 | C17 | 175.8° | 0.0° |
| C19 | C16 | C15 | H14 | 179.7° | 180.0° |
| C16 | O01 | C17 | C21 | 130.7° | 180.0° |
| O01 | C16 | C15 | H14 | 0.1° | 0.0° |
| C16 | O01 | C17 | H15 | 11.1° | 60.0° |
| C16 | O01 | C17 | H16 | 109.7° | 60.1° |
| O01 | C16 | C19 | H18 | 0.1° | 0.0° |
| O01 | C17 | C21 | H15 | 119.5° | 120.0° |
| O01 | C17 | C21 | H16 | 119.6° | 119.9° |
| O01 | C17 | C21 | C24 | 168.4° | 66.4° |
| O01 | C17 | C21 | C22 | 57.3° | 177.9° |
| O01 | C17 | H15 | H16 | 121.4° | 120.0° |
| O01 | C17 | C21 | H20 | 64.2° | 55.7° |
| C17 | C21 | C24 | C22 | 117.0° | 118.9° |
| C17 | C21 | C24 | H20 | 128.0° | 122.1° |
| C17 | C21 | C22 | H20 | 122.3° | 122.1° |
| C17 | C21 | C24 | N03 | 138.5° | 117.7° |
| C17 | C21 | C22 | C23 | 168.0° | 140.9° |
| C21 | C17 | H15 | H16 | 121.4° | 120.0° |
| C17 | C21 | C22 | H22 | 48.9° | 22.6° |
| C17 | C21 | C22 | H21 | 73.0° | 100.8° |
| C17 | C21 | C24 | H27 | 101.9° | 123.0° |
| C17 | C21 | C24 | H26 | 18.9° | 1.7° |
| C24 | C21 | C22 | H20 | 114.9° | 119.0° |
| C21 | C24 | N03 | H27 | 119.6° | 119.3° |
| C21 | C24 | N03 | H26 | 119.6° | 119.3° |
| C24 | C21 | C22 | C23 | 45.1° | 22.0° |
| C21 | C24 | N03 | C23 | 4.7° | 25.4° |
| C24 | C21 | C17 | H15 | 72.1° | 173.5° |
| C24 | C21 | C17 | H16 | 48.8° | 53.5° |
| C24 | C21 | C22 | H22 | 73.9° | 96.4° |
| C24 | C21 | C22 | H21 | 164.2° | 140.3° |
| C21 | C24 | H27 | H26 | 121.1° | 121.2° |
| C21 | C24 | N03 | H2 | 124.2° | 145.8° |
| C22 | C21 | C24 | N03 | 21.5° | 1.2° |
| C21 | C22 | C23 | H22 | 119.0° | 118.4° |
| C21 | C22 | C23 | H21 | 119.0° | 118.3° |
| C21 | C22 | C23 | N03 | 47.5° | 37.5° |
| C22 | C21 | C17 | H15 | 176.8° | 57.8° |
| C22 | C21 | C17 | H16 | 62.3° | 62.2° |
| C21 | C22 | H22 | H21 | 122.8° | 123.3° |
| C21 | C22 | C23 | H1 | 166.0° | 155.9° |
| C21 | C22 | C23 | H23 | 71.1° | 81.0° |
| C22 | C21 | C24 | H27 | 141.1° | 118.2° |
| C22 | C21 | C24 | H26 | 98.1° | 120.6° |
| C24 | N03 | C23 | C22 | 34.3° | 39.3° |
| C24 | N03 | C23 | H2 | 119.5° | 120.5° |
| N03 | C24 | C21 | H20 | 93.5° | 120.3° |
| C24 | N03 | C23 | H1 | 152.8° | 157.7° |
| C24 | N03 | C23 | H23 | 84.3° | 79.2° |
| N03 | C24 | H27 | H26 | 121.1° | 121.2° |
| C22 | C23 | N03 | H1 | 118.6° | 118.4° |
| C22 | C23 | N03 | H23 | 118.6° | 118.5° |
| C23 | C22 | C21 | H20 | 69.7° | 97.0° |
| C23 | C22 | H22 | H21 | 122.8° | 123.2° |
| C22 | C23 | H1 | H23 | 124.1° | 123.1° |
| C22 | C23 | N03 | H2 | 153.8° | 159.8° |
| N03 | C23 | C22 | H22 | 71.6° | 80.9° |
| N03 | C23 | C22 | H21 | 166.5° | 155.8° |
| N03 | C23 | H1 | H23 | 124.1° | 123.1° |
| C23 | N03 | C24 | H27 | 114.9° | 94.0° |
| C23 | N03 | C24 | H26 | 124.3° | 144.7° |
| H01 | C01 | C02 | H02 | 0.5° | 0.0° |
| H03 | C07 | C08 | H04 | 0.4° | 0.1° |
| H07 | C11 | C12 | H08 | 0.0° | 0.3° |
| H12 | C13 | H13 | H11 | 120.0° | 120.0° |
| H15 | C17 | C21 | H20 | 55.3° | 64.4° |
| H16 | C17 | C21 | H20 | 176.2° | 175.6° |
| H17 | C18 | C20 | H19 | 0.0° | 0.6° |
| H20 | C21 | C22 | H22 | 171.2° | 144.7° |
| H20 | C21 | C22 | H21 | 49.3° | 21.3° |
| H20 | C21 | C24 | H27 | 26.1° | 0.9° |
| H20 | C21 | C24 | H26 | 146.9° | 120.4° |
| H22 | C22 | C23 | H1 | 47.0° | 37.5° |
| H22 | C22 | C23 | H23 | 169.9° | 160.7° |
| H21 | C22 | C23 | H1 | 74.9° | 85.8° |
| H21 | C22 | C23 | H23 | 47.9° | 37.3° |
| H1 | C23 | N03 | H2 | 87.6° | 81.8° |
| H23 | C23 | N03 | H2 | 35.2° | 41.3° |
| H27 | C24 | N03 | H2 | 4.6° | 26.5° |
| H26 | C24 | N03 | H2 | 116.2° | 94.9° |
