A1EM0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C10 | N09 | sing | 1.47Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.47Å | |
| C07 | O06 | sing | 1.43Å | 1.40Å | |
| C02 | N09 | sing | 1.35Å | 1.44Å | |
| C02 | N03 | sing | 1.35Å | 1.41Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C08 | N03 | sing | 1.47Å | 1.41Å | |
| N09 | C18 | sing | 1.47Å | 1.49Å | |
| N03 | C04 | sing | 1.47Å | 1.49Å | |
| O06 | C05 | sing | 1.43Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.56Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.62Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.46Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| 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 | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N09 | 119.4° | 120.0° |
| O01 | C02 | N03 | 115.1° | 120.0° |
| C11 | C10 | N09 | 116.0° | 107.9° |
| C10 | C11 | C12 | 117.3° | 110.8° |
| C11 | C10 | H1 | 107.8° | 109.7° |
| C11 | C10 | H2 | 107.8° | 109.8° |
| C10 | C11 | H3 | 107.5° | 109.2° |
| C10 | C11 | H4 | 107.5° | 109.2° |
| C10 | N09 | C02 | 124.8° | 121.3° |
| C10 | N09 | C18 | 107.9° | 117.3° |
| N09 | C10 | H1 | 107.8° | 109.8° |
| N09 | C10 | H2 | 107.8° | 109.8° |
| C08 | C07 | O06 | 108.7° | 109.2° |
| C07 | C08 | N03 | 121.8° | 108.4° |
| C08 | C07 | H12 | 109.7° | 109.5° |
| C08 | C07 | H13 | 109.7° | 109.6° |
| C07 | C08 | H14 | 106.3° | 109.7° |
| C07 | C08 | H15 | 106.3° | 109.7° |
| C07 | O06 | C05 | 108.4° | 114.2° |
| O06 | C07 | H12 | 109.7° | 109.5° |
| O06 | C07 | H13 | 109.7° | 109.5° |
| N09 | C02 | N03 | 125.5° | 120.0° |
| C02 | N09 | C18 | 127.2° | 121.4° |
| C02 | N03 | C08 | 131.6° | 121.0° |
| C02 | N03 | C04 | 135.2° | 121.0° |
| C11 | C12 | C13 | 123.5° | 117.6° |
| C11 | C12 | C17 | 119.4° | 122.9° |
| C12 | C11 | H3 | 107.5° | 109.2° |
| C12 | C11 | H4 | 107.5° | 109.2° |
| C08 | N03 | C04 | 93.1° | 118.0° |
| N03 | C08 | H14 | 106.3° | 109.7° |
| N03 | C08 | H15 | 106.3° | 109.6° |
| N09 | C18 | C17 | 119.8° | 109.7° |
| N09 | C18 | C19 | 108.6° | 109.4° |
| N09 | C18 | H17 | 103.5° | 109.3° |
| N03 | C04 | C05 | 108.8° | 108.4° |
| N03 | C04 | H8 | 109.6° | 109.7° |
| N03 | C04 | H9 | 109.6° | 109.7° |
| O06 | C05 | C04 | 112.1° | 109.2° |
| O06 | C05 | H10 | 108.8° | 109.5° |
| O06 | C05 | H11 | 108.8° | 109.6° |
| C13 | C12 | C17 | 117.1° | 119.5° |
| C12 | C13 | C14 | 123.0° | 120.6° |
| C12 | C13 | H5 | 118.5° | 119.6° |
| C12 | C17 | C18 | 120.0° | 122.3° |
| C12 | C17 | C16 | 118.2° | 119.8° |
| C13 | C14 | C15 | 119.2° | 119.8° |
| C14 | C13 | H5 | 118.5° | 119.7° |
| C13 | C14 | H6 | 120.4° | 120.1° |
| C05 | C04 | H8 | 109.6° | 109.7° |
| C05 | C04 | H9 | 109.7° | 109.7° |
| C04 | C05 | H10 | 108.8° | 109.5° |
| C04 | C05 | H11 | 108.8° | 109.5° |
| C17 | C18 | C19 | 116.5° | 109.5° |
| C18 | C17 | C16 | 121.8° | 117.8° |
| C17 | C18 | H17 | 103.3° | 109.4° |
| C18 | C19 | C20 | 117.7° | 120.0° |
| C18 | C19 | C24 | 117.4° | 120.0° |
| C19 | C18 | H17 | 102.5° | 109.5° |
| C17 | C16 | C15 | 124.8° | 120.5° |
| C17 | C16 | H16 | 117.6° | 119.7° |
| C14 | C15 | C16 | 117.7° | 119.7° |
| C15 | C14 | H6 | 120.4° | 120.1° |
| C14 | C15 | H7 | 121.1° | 120.1° |
| C19 | C20 | C21 | 117.1° | 120.0° |
| C20 | C19 | C24 | 124.9° | 120.1° |
| C19 | C20 | H18 | 121.4° | 120.0° |
| C20 | C21 | C22 | 118.4° | 120.0° |
| C21 | C20 | H18 | 121.5° | 120.0° |
| C20 | C21 | H19 | 120.8° | 120.0° |
| C19 | C24 | C23 | 117.8° | 119.9° |
| C19 | C24 | H22 | 121.1° | 120.0° |
| C16 | C15 | H7 | 121.2° | 120.1° |
| C15 | C16 | H16 | 117.6° | 119.7° |
| C24 | C23 | C22 | 118.5° | 120.0° |
| C24 | C23 | H21 | 120.8° | 120.0° |
| C23 | C24 | H22 | 121.1° | 120.0° |
| C21 | C22 | C23 | 123.3° | 120.0° |
| C22 | C21 | H19 | 120.8° | 120.0° |
| C21 | C22 | H20 | 118.4° | 120.0° |
| C23 | C22 | H20 | 118.4° | 120.0° |
| C22 | C23 | H21 | 120.7° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.8° |
| H3 | C11 | H4 | 109.5° | 109.2° |
| H8 | C04 | H9 | 109.5° | 109.7° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N09 | C10 | 1.3° | 14.8° |
| O01 | C02 | N09 | N03 | 179.5° | 179.9° |
| O01 | C02 | N03 | C08 | 2.7° | 10.9° |
| O01 | C02 | N09 | C18 | 177.8° | 165.1° |
| O01 | C02 | N03 | C04 | 178.5° | 169.2° |
| C11 | C10 | N09 | H1 | 120.9° | 119.6° |
| C11 | C10 | N09 | H2 | 120.9° | 119.6° |
| C11 | C10 | N09 | C02 | 136.4° | 115.7° |
| C10 | C11 | C12 | H3 | 121.1° | 120.4° |
| C10 | C11 | C12 | H4 | 121.1° | 120.3° |
| C11 | C10 | N09 | C18 | 46.5° | 64.2° |
| C10 | C11 | C12 | C13 | 179.9° | 159.9° |
| C10 | C11 | C12 | C17 | 0.1° | 20.2° |
| C11 | C10 | H1 | H2 | 117.0° | 120.7° |
| C10 | C11 | H3 | H4 | 116.5° | 119.3° |
| C10 | N09 | C02 | C18 | 176.5° | 180.0° |
| C10 | N09 | C02 | N03 | 178.2° | 165.1° |
| N09 | C10 | C11 | C12 | 24.7° | 47.5° |
| C10 | N09 | C18 | C17 | 49.2° | 44.4° |
| C10 | N09 | C18 | C19 | 88.2° | 75.7° |
| N09 | C10 | H1 | H2 | 117.0° | 120.8° |
| N09 | C10 | C11 | H3 | 145.8° | 167.8° |
| N09 | C10 | C11 | H4 | 96.5° | 72.9° |
| C10 | N09 | C18 | H17 | 163.4° | 164.4° |
| C08 | C07 | O06 | H12 | 119.9° | 119.9° |
| C08 | C07 | O06 | H13 | 119.9° | 120.0° |
| C07 | C08 | N03 | C02 | 109.7° | 129.5° |
| C07 | C08 | N03 | H14 | 121.7° | 119.8° |
| C07 | C08 | N03 | H15 | 121.7° | 119.7° |
| C07 | C08 | N03 | C04 | 67.3° | 50.5° |
| C08 | C07 | O06 | C05 | 49.0° | 62.6° |
| C08 | C07 | H12 | H13 | 120.4° | 120.2° |
| C07 | C08 | H14 | H15 | 114.4° | 120.6° |
| O06 | C07 | C08 | N03 | 63.8° | 52.3° |
| C07 | O06 | C05 | C04 | 56.4° | 62.6° |
| C07 | O06 | C05 | H10 | 64.0° | 57.3° |
| C07 | O06 | C05 | H11 | 176.8° | 177.5° |
| O06 | C07 | H12 | H13 | 120.3° | 120.1° |
| O06 | C07 | C08 | H14 | 57.9° | 172.0° |
| O06 | C07 | C08 | H15 | 174.5° | 67.4° |
| N09 | C02 | N03 | C08 | 177.8° | 169.2° |
| N09 | C02 | N03 | C04 | 2.0° | 10.8° |
| C02 | N09 | C18 | C17 | 133.8° | 135.5° |
| C02 | N09 | C18 | C19 | 88.8° | 104.3° |
| C02 | N09 | C10 | H1 | 15.5° | 3.9° |
| C02 | N09 | C10 | H2 | 102.7° | 124.7° |
| C02 | N09 | C18 | H17 | 19.6° | 15.5° |
| C02 | N03 | C08 | C04 | 177.1° | 180.0° |
| N03 | C02 | N09 | C18 | 1.7° | 15.0° |
| C02 | N03 | C04 | C05 | 114.2° | 129.5° |
| C02 | N03 | C04 | H8 | 125.9° | 110.8° |
| C02 | N03 | C04 | H9 | 5.7° | 9.8° |
| C02 | N03 | C08 | H14 | 128.6° | 9.7° |
| C02 | N03 | C08 | H15 | 12.0° | 110.8° |
| C11 | C12 | C13 | C17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.3° | 179.6° |
| C11 | C12 | C17 | C18 | 0.4° | 1.5° |
| C11 | C12 | C17 | C16 | 179.8° | 179.3° |
| C12 | C11 | C10 | H1 | 145.6° | 167.1° |
| C12 | C11 | C10 | H2 | 96.3° | 72.1° |
| C12 | C11 | H3 | H4 | 116.5° | 119.3° |
| C11 | C12 | C13 | H5 | 0.7° | 0.5° |
| C08 | N03 | C04 | C05 | 62.7° | 50.5° |
| C08 | N03 | C04 | H8 | 57.2° | 69.2° |
| C08 | N03 | C04 | H9 | 177.4° | 170.3° |
| N03 | C08 | C07 | H12 | 56.1° | 172.2° |
| N03 | C08 | C07 | H13 | 176.4° | 67.7° |
| N03 | C08 | H14 | H15 | 114.5° | 120.5° |
| N09 | C18 | C17 | C12 | 27.3° | 11.6° |
| N09 | C18 | C17 | C19 | 134.2° | 120.1° |
| N09 | C18 | C17 | H17 | 114.3° | 120.0° |
| N09 | C18 | C19 | H17 | 109.1° | 119.8° |
| N09 | C18 | C17 | C16 | 152.9° | 169.2° |
| N09 | C18 | C19 | C20 | 54.2° | 169.4° |
| N09 | C18 | C19 | C24 | 124.4° | 10.3° |
| C18 | N09 | C10 | H1 | 167.4° | 176.2° |
| C18 | N09 | C10 | H2 | 74.4° | 55.4° |
| N03 | C04 | C05 | O06 | 69.1° | 52.3° |
| N03 | C04 | C05 | H8 | 119.9° | 119.8° |
| N03 | C04 | C05 | H9 | 119.9° | 119.8° |
| N03 | C04 | H8 | H9 | 120.3° | 120.6° |
| N03 | C04 | C05 | H10 | 51.3° | 67.6° |
| N03 | C04 | C05 | H11 | 170.4° | 172.3° |
| C04 | N03 | C08 | H14 | 54.3° | 170.3° |
| C04 | N03 | C08 | H15 | 170.9° | 69.2° |
| O06 | C05 | C04 | H10 | 120.4° | 119.9° |
| O06 | C05 | C04 | H11 | 120.4° | 120.0° |
| O06 | C05 | C04 | H8 | 50.7° | 67.5° |
| O06 | C05 | C04 | H9 | 170.9° | 172.1° |
| O06 | C05 | H10 | H11 | 118.8° | 120.2° |
| C05 | O06 | C07 | H12 | 70.9° | 177.5° |
| C05 | O06 | C07 | H13 | 168.8° | 57.4° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C17 | C18 | 179.6° | 178.6° |
| C13 | C12 | C17 | C16 | 0.3° | 0.6° |
| C12 | C13 | C14 | C15 | 1.0° | 0.1° |
| C13 | C12 | C11 | H3 | 58.9° | 39.6° |
| C13 | C12 | C11 | H4 | 58.8° | 79.7° |
| C12 | C13 | C14 | H6 | 179.0° | 179.9° |
| C17 | C12 | C13 | C14 | 0.8° | 0.3° |
| C12 | C17 | C18 | C16 | 179.9° | 179.2° |
| C12 | C17 | C18 | C19 | 106.9° | 108.5° |
| C12 | C17 | C16 | C15 | 0.1° | 0.4° |
| C17 | C12 | C11 | H3 | 121.0° | 140.5° |
| C17 | C12 | C11 | H4 | 121.2° | 100.2° |
| C17 | C12 | C13 | H5 | 179.3° | 179.6° |
| C12 | C17 | C16 | H16 | 179.9° | 179.5° |
| C12 | C17 | C18 | H17 | 141.6° | 131.5° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.3° |
| C13 | C14 | C15 | H7 | 179.3° | 179.8° |
| C05 | C04 | H8 | H9 | 120.3° | 120.5° |
| C04 | C05 | H10 | H11 | 118.8° | 120.1° |
| C17 | C18 | C19 | H17 | 112.0° | 119.9° |
| C17 | C18 | C19 | C20 | 166.9° | 70.3° |
| C17 | C18 | C19 | C24 | 14.6° | 110.0° |
| C18 | C17 | C16 | C15 | 179.8° | 178.8° |
| C18 | C17 | C16 | H16 | 0.2° | 1.2° |
| C19 | C18 | C17 | C16 | 72.9° | 70.7° |
| C18 | C19 | C20 | C24 | 178.4° | 179.7° |
| C18 | C19 | C20 | C21 | 179.0° | 180.0° |
| C18 | C19 | C24 | C23 | 179.1° | 179.8° |
| C18 | C19 | C20 | H18 | 1.0° | 0.0° |
| C18 | C19 | C24 | H22 | 0.8° | 0.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 179.8° | 180.0° |
| C16 | C17 | C18 | H17 | 38.5° | 49.2° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 179.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C20 | C19 | C24 | C23 | 0.7° | 0.5° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H17 | 54.9° | 49.6° |
| C19 | C20 | C21 | H19 | 179.9° | 179.9° |
| C20 | C19 | C24 | H22 | 179.3° | 179.7° |
| C21 | C20 | C19 | C24 | 0.6° | 0.2° |
| C20 | C21 | C22 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H20 | 179.9° | 179.9° |
| C19 | C24 | C23 | H22 | 180.0° | 179.8° |
| C19 | C24 | C23 | C22 | 0.5° | 0.5° |
| C24 | C19 | C18 | H17 | 126.6° | 130.1° |
| C24 | C19 | C20 | H18 | 179.4° | 179.7° |
| C19 | C24 | C23 | H21 | 179.6° | 179.7° |
| C16 | C15 | C14 | H6 | 179.3° | 179.8° |
| C24 | C23 | C22 | C21 | 0.1° | 0.2° |
| C24 | C23 | C22 | H21 | 180.0° | 179.8° |
| C24 | C23 | C22 | H20 | 179.9° | 179.9° |
| C21 | C22 | C23 | H20 | 180.0° | 179.9° |
| C22 | C21 | C20 | H18 | 179.9° | 180.0° |
| C21 | C22 | C23 | H21 | 179.9° | 180.0° |
| C23 | C22 | C21 | H19 | 179.9° | 179.9° |
| C22 | C23 | C24 | H22 | 179.5° | 179.7° |
| H1 | C10 | C11 | H3 | 93.3° | 72.5° |
| H1 | C10 | C11 | H4 | 24.5° | 46.7° |
| H2 | C10 | C11 | H3 | 24.8° | 48.2° |
| H2 | C10 | C11 | H4 | 142.6° | 167.5° |
| H5 | C13 | C14 | H6 | 0.9° | 0.0° |
| H6 | C14 | C15 | H7 | 0.7° | 0.2° |
| H7 | C15 | C16 | H16 | 0.2° | 0.1° |
| H8 | C04 | C05 | H10 | 171.1° | 172.6° |
| H8 | C04 | C05 | H11 | 69.7° | 52.6° |
| H9 | C04 | C05 | H10 | 68.6° | 52.1° |
| H9 | C04 | C05 | H11 | 50.5° | 67.9° |
| H12 | C07 | C08 | H14 | 177.8° | 68.0° |
| H12 | C07 | C08 | H15 | 65.6° | 52.5° |
| H13 | C07 | C08 | H14 | 62.0° | 52.1° |
| H13 | C07 | C08 | H15 | 54.6° | 172.7° |
| H18 | C20 | C21 | H19 | 0.1° | 0.1° |
| H19 | C21 | C22 | H20 | 0.1° | 0.0° |
| H20 | C22 | C23 | H21 | 0.0° | 0.1° |
| H21 | C23 | C24 | H22 | 0.4° | 0.0° |
