A1JL7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.51Å | 1.52Å | |
| C01 | C04 | sing | 1.54Å | 1.54Å | |
| C01 | C02 | sing | 1.54Å | 1.54Å | |
| C02 | C03 | sing | 1.54Å | 1.55Å | |
| C03 | C04 | sing | 1.54Å | 1.54Å | |
| C05 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | N01 | sing | 1.32Å | 1.33Å | Aromatic |
| C06 | N04 | sing | 1.38Å | 1.45Å | |
| C06 | N02 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | N03 | sing | 1.39Å | 1.48Å | |
| C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.51Å | 1.55Å | |
| C20 | O02 | sing | 1.34Å | 1.26Å | |
| C20 | O01 | doub | 1.21Å | 1.26Å | |
| N01 | C06 | doub | 1.33Å | 1.32Å | Aromatic |
| N02 | C07 | doub | 1.33Å | 1.32Å | Aromatic |
| N03 | C17 | sing | 1.40Å | 1.45Å | |
| N03 | C09 | sing | 1.47Å | 1.47Å | |
| N04 | C18 | sing | 1.46Å | 1.46Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C04 | H06 | sing | 1.09Å | 1.10Å | |
| C04 | H07 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N04 | H19 | sing | 0.97Å | 1.00Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C01 | C04 | 108.4° | 113.6° |
| C05 | C01 | C02 | 112.6° | 113.6° |
| C01 | C05 | C08 | 124.5° | 120.3° |
| C01 | C05 | N01 | 117.3° | 120.4° |
| C05 | C01 | H01 | 115.4° | 112.8° |
| C04 | C01 | C02 | 86.5° | 87.1° |
| C01 | C04 | C03 | 88.3° | 87.1° |
| C04 | C01 | H01 | 115.1° | 113.6° |
| C01 | C04 | H06 | 114.5° | 113.6° |
| C01 | C04 | H07 | 114.5° | 113.6° |
| C01 | C02 | C03 | 88.2° | 87.1° |
| C02 | C01 | H01 | 115.3° | 113.7° |
| C01 | C02 | H02 | 114.5° | 113.6° |
| C01 | C02 | H03 | 114.5° | 113.6° |
| C02 | C03 | C04 | 86.0° | 87.1° |
| C03 | C02 | H02 | 114.5° | 113.7° |
| C03 | C02 | H03 | 114.5° | 113.6° |
| C02 | C03 | H04 | 115.0° | 113.7° |
| C02 | C03 | H05 | 115.0° | 113.6° |
| C04 | C03 | H04 | 115.0° | 113.6° |
| C04 | C03 | H05 | 115.0° | 113.6° |
| C03 | C04 | H06 | 114.5° | 113.6° |
| C03 | C04 | H07 | 114.5° | 113.6° |
| C08 | C05 | N01 | 118.2° | 119.3° |
| C05 | C08 | C07 | 117.3° | 118.5° |
| C05 | C08 | H08 | 121.3° | 120.8° |
| C05 | N01 | C06 | 122.7° | 120.9° |
| N04 | C06 | N02 | 120.1° | 119.2° |
| N04 | C06 | N01 | 118.7° | 119.2° |
| C06 | N04 | C18 | 118.2° | 120.0° |
| C06 | N04 | H19 | 107.3° | 120.0° |
| N02 | C06 | N01 | 121.2° | 121.6° |
| C06 | N02 | C07 | 119.4° | 120.6° |
| N03 | C07 | C08 | 126.3° | 120.5° |
| N03 | C07 | N02 | 112.4° | 120.5° |
| C07 | N03 | C17 | 121.4° | 120.5° |
| C07 | N03 | C09 | 116.9° | 120.5° |
| C08 | C07 | N02 | 121.2° | 119.0° |
| C07 | C08 | H08 | 121.4° | 120.7° |
| C09 | C10 | C11 | 117.9° | 108.9° |
| C10 | C09 | N03 | 112.0° | 107.7° |
| C10 | C09 | H09 | 108.8° | 109.8° |
| C10 | C09 | H10 | 108.9° | 109.8° |
| C09 | C10 | H11 | 107.3° | 109.6° |
| C09 | C10 | H12 | 107.3° | 109.6° |
| C10 | C11 | C12 | 113.5° | 110.5° |
| C11 | C10 | H11 | 107.4° | 109.5° |
| C11 | C10 | H12 | 107.3° | 109.6° |
| C10 | C11 | H13 | 108.4° | 109.3° |
| C10 | C11 | H14 | 108.5° | 109.3° |
| C11 | C12 | C17 | 117.9° | 121.5° |
| C11 | C12 | C13 | 123.0° | 119.0° |
| C12 | C11 | H13 | 108.5° | 109.3° |
| C12 | C11 | H14 | 108.4° | 109.3° |
| C17 | C12 | C13 | 119.1° | 119.5° |
| C12 | C17 | C16 | 121.2° | 120.0° |
| C12 | C17 | N03 | 120.4° | 120.8° |
| C12 | C13 | C14 | 119.2° | 120.3° |
| C12 | C13 | H15 | 120.4° | 119.8° |
| C13 | C14 | C15 | 122.5° | 120.1° |
| C14 | C13 | H15 | 120.4° | 119.8° |
| C13 | C14 | H16 | 118.7° | 119.9° |
| C14 | C15 | C16 | 117.2° | 120.0° |
| C15 | C14 | H16 | 118.8° | 120.0° |
| C14 | C15 | H17 | 121.4° | 120.1° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C16 | C15 | H17 | 121.4° | 120.0° |
| C15 | C16 | H18 | 119.7° | 120.0° |
| C16 | C17 | N03 | 118.4° | 119.2° |
| C17 | C16 | H18 | 119.6° | 119.9° |
| C18 | C19 | C20 | 110.8° | 109.5° |
| C19 | C18 | N04 | 111.3° | 109.5° |
| C19 | C18 | H20 | 109.0° | 109.5° |
| C19 | C18 | H21 | 109.0° | 109.5° |
| C18 | C19 | H22 | 109.1° | 109.5° |
| C18 | C19 | H23 | 109.1° | 109.4° |
| C19 | C20 | O02 | 119.5° | 120.0° |
| C19 | C20 | O01 | 120.2° | 120.0° |
| C20 | C19 | H22 | 109.2° | 109.5° |
| C20 | C19 | H23 | 109.1° | 109.4° |
| O02 | C20 | O01 | 120.4° | 120.0° |
| C20 | O02 | H1 | 109.5° | 117.0° |
| C17 | N03 | C09 | 121.6° | 118.9° |
| N03 | C09 | H09 | 108.8° | 109.8° |
| N03 | C09 | H10 | 108.8° | 109.9° |
| N04 | C18 | H20 | 109.0° | 109.5° |
| N04 | C18 | H21 | 109.0° | 109.5° |
| C18 | N04 | H19 | 107.2° | 120.0° |
| H02 | C02 | H03 | 109.5° | 112.8° |
| H04 | C03 | H05 | 109.5° | 112.9° |
| H06 | C04 | H07 | 109.5° | 112.9° |
| H09 | C09 | H10 | 109.5° | 109.8° |
| H11 | C10 | H12 | 109.5° | 109.6° |
| H13 | C11 | H14 | 109.5° | 109.1° |
| H20 | C18 | H21 | 109.5° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C01 | C04 | C02 | 112.6° | 114.6° |
| C05 | C01 | C04 | H01 | 131.0° | 130.8° |
| C05 | C01 | C02 | H01 | 135.3° | 130.9° |
| C05 | C01 | C02 | C03 | 133.3° | 140.0° |
| C05 | C01 | C04 | C03 | 137.6° | 140.0° |
| C01 | C05 | C08 | N01 | 178.1° | 179.7° |
| C01 | C05 | C08 | C07 | 179.6° | 180.0° |
| C01 | C05 | N01 | C06 | 178.9° | 180.0° |
| C05 | C01 | C02 | H02 | 110.5° | 105.4° |
| C05 | C01 | C02 | H03 | 17.1° | 25.4° |
| C05 | C01 | C04 | H06 | 21.4° | 25.4° |
| C05 | C01 | C04 | H07 | 106.2° | 105.4° |
| C01 | C05 | C08 | H08 | 0.4° | 0.1° |
| C04 | C01 | C02 | H01 | 116.2° | 114.6° |
| C04 | C01 | C02 | C03 | 24.8° | 25.5° |
| C01 | C04 | C03 | H06 | 116.2° | 114.6° |
| C01 | C04 | C03 | H07 | 116.2° | 114.5° |
| C04 | C01 | C05 | C08 | 56.9° | 35.9° |
| C04 | C01 | C05 | N01 | 125.0° | 144.5° |
| C04 | C01 | C02 | H02 | 140.9° | 140.1° |
| C04 | C01 | C02 | H03 | 91.4° | 89.1° |
| C01 | C04 | C03 | H04 | 91.1° | 89.1° |
| C01 | C04 | C03 | H05 | 140.4° | 140.0° |
| C01 | C04 | H06 | H07 | 130.1° | 131.2° |
| C01 | C02 | C03 | H02 | 116.2° | 114.6° |
| C01 | C02 | C03 | H03 | 116.2° | 114.6° |
| C02 | C01 | C05 | C08 | 37.0° | 61.6° |
| C02 | C01 | C05 | N01 | 141.1° | 118.0° |
| C01 | C02 | H02 | H03 | 130.2° | 131.2° |
| C01 | C02 | C03 | H04 | 90.9° | 89.1° |
| C01 | C02 | C03 | H05 | 140.5° | 140.0° |
| C02 | C01 | C04 | H06 | 91.3° | 89.1° |
| C02 | C01 | C04 | H07 | 141.1° | 140.0° |
| C02 | C03 | C04 | H04 | 115.7° | 114.6° |
| C02 | C03 | C04 | H05 | 115.7° | 114.5° |
| C03 | C02 | C01 | H01 | 91.4° | 89.1° |
| C03 | C02 | H02 | H03 | 130.1° | 131.3° |
| C02 | C03 | H04 | H05 | 131.2° | 131.3° |
| C02 | C03 | C04 | H06 | 91.5° | 89.1° |
| C02 | C03 | C04 | H07 | 140.9° | 140.0° |
| C03 | C04 | C01 | H01 | 91.4° | 89.2° |
| C04 | C03 | C02 | H02 | 141.0° | 140.0° |
| C04 | C03 | C02 | H03 | 91.4° | 89.1° |
| C04 | C03 | H04 | H05 | 131.2° | 131.2° |
| C03 | C04 | H06 | H07 | 130.0° | 131.3° |
| C05 | C08 | C07 | N03 | 179.7° | 179.9° |
| C05 | C08 | C07 | H08 | 180.0° | 180.0° |
| C08 | C05 | N01 | C06 | 0.7° | 0.3° |
| C05 | C08 | C07 | N02 | 1.8° | 0.0° |
| C08 | C05 | C01 | H01 | 172.2° | 167.1° |
| C05 | N01 | C06 | N04 | 178.6° | 180.0° |
| C05 | N01 | C06 | N02 | 0.1° | 0.1° |
| N01 | C05 | C08 | C07 | 1.5° | 0.3° |
| N01 | C05 | C01 | H01 | 5.9° | 13.3° |
| N01 | C05 | C08 | H08 | 178.5° | 179.7° |
| N04 | C06 | N02 | N01 | 178.7° | 179.9° |
| C06 | N04 | C18 | C19 | 104.9° | 180.0° |
| N04 | C06 | N02 | C07 | 178.8° | 179.7° |
| C06 | N04 | C18 | H19 | 121.3° | 179.9° |
| C06 | N04 | C18 | H20 | 134.8° | 60.0° |
| C06 | N04 | C18 | H21 | 15.3° | 60.0° |
| C06 | N02 | C07 | N03 | 179.8° | 179.8° |
| C06 | N02 | C07 | C08 | 1.1° | 0.3° |
| N02 | C06 | N04 | C18 | 174.0° | 0.0° |
| N02 | C06 | N04 | H19 | 52.7° | 180.0° |
| N03 | C07 | C08 | N02 | 178.5° | 179.9° |
| C07 | N03 | C09 | C10 | 152.0° | 135.4° |
| C07 | N03 | C17 | C12 | 144.9° | 166.5° |
| C07 | N03 | C17 | C16 | 35.6° | 13.1° |
| C07 | N03 | C17 | C09 | 176.5° | 179.9° |
| N03 | C07 | C08 | H08 | 0.3° | 0.0° |
| C07 | N03 | C09 | H09 | 87.6° | 105.0° |
| C07 | N03 | C09 | H10 | 31.6° | 15.9° |
| C08 | C07 | N03 | C17 | 14.0° | 87.7° |
| C08 | C07 | N03 | C09 | 162.7° | 92.5° |
| C09 | C10 | C11 | H11 | 121.2° | 119.8° |
| C09 | C10 | C11 | H12 | 121.2° | 119.9° |
| C09 | C10 | C11 | C12 | 38.3° | 51.4° |
| C10 | C09 | N03 | C17 | 24.6° | 44.7° |
| C10 | C09 | N03 | H09 | 120.4° | 119.5° |
| C10 | C09 | N03 | H10 | 120.4° | 119.6° |
| C10 | C09 | H09 | H10 | 118.9° | 120.8° |
| C09 | C10 | H11 | H12 | 116.2° | 120.3° |
| C09 | C10 | C11 | H13 | 82.3° | 171.7° |
| C09 | C10 | C11 | H14 | 158.8° | 68.9° |
| C10 | C11 | C12 | H13 | 120.6° | 120.4° |
| C10 | C11 | C12 | H14 | 120.6° | 120.3° |
| C10 | C11 | C12 | C17 | 33.3° | 20.7° |
| C10 | C11 | C12 | C13 | 147.0° | 159.4° |
| C11 | C10 | C09 | N03 | 10.3° | 63.2° |
| C11 | C10 | C09 | H09 | 130.7° | 56.3° |
| C11 | C10 | C09 | H10 | 110.0° | 177.2° |
| C11 | C10 | H11 | H12 | 116.2° | 120.3° |
| C10 | C11 | H13 | H14 | 118.2° | 119.5° |
| C11 | C12 | C17 | C13 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 179.8° | 179.8° |
| C11 | C12 | C17 | C16 | 179.6° | 179.8° |
| C11 | C12 | C17 | N03 | 0.1° | 0.6° |
| C12 | C11 | C10 | H11 | 159.4° | 68.5° |
| C12 | C11 | C10 | H12 | 83.0° | 171.2° |
| C12 | C11 | H13 | H14 | 118.1° | 119.5° |
| C11 | C12 | C13 | H15 | 0.3° | 0.1° |
| C17 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C17 | C16 | C15 | 1.4° | 0.0° |
| C12 | C17 | C16 | N03 | 179.5° | 179.6° |
| C12 | C17 | N03 | C09 | 31.6° | 13.6° |
| C17 | C12 | C11 | H13 | 87.3° | 141.1° |
| C17 | C12 | C11 | H14 | 153.9° | 99.6° |
| C17 | C12 | C13 | H15 | 179.4° | 179.9° |
| C12 | C17 | C16 | H18 | 178.6° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C12 | C17 | C16 | 0.7° | 0.1° |
| C13 | C12 | C17 | N03 | 179.8° | 179.5° |
| C13 | C12 | C11 | H13 | 92.4° | 39.0° |
| C13 | C12 | C11 | H14 | 26.4° | 80.3° |
| C12 | C13 | C14 | H16 | 179.0° | 179.9° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.6° | 0.1° |
| C13 | C14 | C15 | H17 | 178.4° | 180.0° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.7° | 0.1° |
| C15 | C14 | C13 | H15 | 179.0° | 180.0° |
| C14 | C15 | C16 | H18 | 178.3° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.9° |
| C15 | C16 | C17 | N03 | 179.2° | 179.6° |
| C16 | C15 | C14 | H16 | 178.4° | 179.8° |
| C16 | C17 | N03 | C09 | 147.9° | 166.8° |
| C17 | C16 | C15 | H17 | 178.3° | 180.0° |
| C18 | C19 | C20 | H22 | 120.2° | 120.0° |
| C18 | C19 | C20 | H23 | 120.2° | 120.0° |
| C18 | C19 | C20 | O02 | 11.9° | 180.0° |
| C18 | C19 | C20 | O01 | 167.9° | 0.0° |
| C19 | C18 | N04 | H20 | 120.3° | 120.0° |
| C19 | C18 | N04 | H21 | 120.3° | 120.0° |
| C19 | C18 | H20 | H21 | 119.2° | 120.0° |
| C18 | C19 | H22 | H23 | 119.4° | 120.0° |
| C19 | C18 | N04 | H19 | 133.8° | 0.1° |
| C19 | C20 | O02 | O01 | 179.7° | 180.0° |
| C20 | C19 | C18 | N04 | 64.2° | 180.0° |
| C20 | C19 | C18 | H20 | 56.1° | 60.0° |
| C20 | C19 | C18 | H21 | 175.5° | 60.0° |
| C20 | C19 | H22 | H23 | 119.4° | 120.0° |
| C19 | C20 | O02 | H1 | 179.7° | 180.0° |
| O02 | C20 | C19 | H22 | 132.1° | 60.0° |
| O02 | C20 | C19 | H23 | 108.3° | 60.0° |
| O01 | C20 | C19 | H22 | 47.7° | 120.1° |
| O01 | C20 | C19 | H23 | 71.9° | 120.0° |
| O01 | C20 | O02 | H1 | 0.0° | 0.0° |
| N01 | C06 | N02 | C07 | 0.2° | 0.3° |
| N01 | C06 | N04 | C18 | 7.3° | 180.0° |
| N01 | C06 | N04 | H19 | 128.6° | 0.1° |
| N02 | C07 | N03 | C17 | 167.4° | 92.2° |
| N02 | C07 | N03 | C09 | 15.9° | 87.6° |
| N02 | C07 | C08 | H08 | 178.2° | 180.0° |
| C17 | N03 | C09 | H09 | 95.7° | 74.8° |
| C17 | N03 | C09 | H10 | 145.0° | 164.3° |
| N03 | C17 | C16 | H18 | 0.8° | 0.5° |
| N03 | C09 | H09 | H10 | 118.8° | 120.9° |
| N03 | C09 | C10 | H11 | 131.6° | 56.6° |
| N03 | C09 | C10 | H12 | 110.9° | 176.9° |
| N04 | C18 | H20 | H21 | 119.1° | 120.0° |
| N04 | C18 | C19 | H22 | 56.0° | 60.0° |
| N04 | C18 | C19 | H23 | 175.6° | 60.0° |
| H01 | C01 | C02 | H02 | 24.7° | 25.5° |
| H01 | C01 | C02 | H03 | 152.4° | 156.3° |
| H01 | C01 | C04 | H06 | 152.4° | 156.2° |
| H01 | C01 | C04 | H07 | 24.8° | 25.4° |
| H02 | C02 | C03 | H04 | 25.3° | 25.4° |
| H02 | C02 | C03 | H05 | 103.3° | 105.5° |
| H03 | C02 | C03 | H04 | 152.9° | 156.3° |
| H03 | C02 | C03 | H05 | 24.3° | 25.4° |
| H04 | C03 | C04 | H06 | 152.7° | 156.3° |
| H04 | C03 | C04 | H07 | 25.2° | 25.4° |
| H05 | C03 | C04 | H06 | 24.2° | 25.4° |
| H05 | C03 | C04 | H07 | 103.4° | 105.5° |
| H09 | C09 | C10 | H11 | 108.1° | 176.2° |
| H09 | C09 | C10 | H12 | 9.5° | 63.5° |
| H10 | C09 | C10 | H11 | 11.2° | 63.0° |
| H10 | C09 | C10 | H12 | 128.7° | 57.3° |
| H11 | C10 | C11 | H13 | 38.9° | 51.9° |
| H11 | C10 | C11 | H14 | 80.0° | 171.2° |
| H12 | C10 | C11 | H13 | 156.4° | 68.4° |
| H12 | C10 | C11 | H14 | 37.6° | 50.9° |
| H15 | C13 | C14 | H16 | 1.0° | 0.1° |
| H16 | C14 | C15 | H17 | 1.5° | 0.1° |
| H17 | C15 | C16 | H18 | 1.7° | 0.1° |
| H20 | C18 | C19 | H22 | 176.3° | 60.0° |
| H20 | C18 | C19 | H23 | 64.1° | 180.0° |
| H20 | C18 | N04 | H19 | 13.5° | 120.1° |
| H21 | C18 | C19 | H22 | 64.2° | 180.0° |
| H21 | C18 | C19 | H23 | 55.3° | 60.0° |
| H21 | C18 | N04 | H19 | 105.9° | 120.0° |
