A1ESG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C10 | sing | 1.53Å | 1.56Å | |
| O01 | C08 | doub | 1.21Å | 1.19Å | |
| C19 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N02 | sing | 1.47Å | 1.49Å | |
| C12 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.51Å | 1.57Å | |
| C08 | C03 | sing | 1.51Å | 1.58Å | |
| C23 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N02 | sing | 1.47Å | 1.47Å | |
| N02 | C05 | sing | 1.47Å | 1.47Å | |
| C07 | C03 | sing | 1.51Å | 1.57Å | |
| C07 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.58Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C03 | C06 | sing | 1.51Å | 1.59Å | |
| C05 | C09 | sing | 1.53Å | 1.50Å | |
| C21 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| C23 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C10 | C08 | 108.1° | 109.5° |
| C17 | C10 | H1 | 109.8° | 109.5° |
| C17 | C10 | H2 | 109.8° | 109.4° |
| C10 | C17 | H7 | 109.5° | 109.5° |
| C10 | C17 | H8 | 109.5° | 109.5° |
| C10 | C17 | H9 | 109.5° | 109.4° |
| O01 | C08 | C10 | 118.6° | 120.0° |
| O01 | C08 | C03 | 118.8° | 120.0° |
| C12 | C19 | C23 | 120.1° | 120.0° |
| C19 | C12 | C07 | 120.9° | 120.0° |
| C19 | C12 | H21 | 119.5° | 120.0° |
| C12 | C19 | H27 | 120.0° | 120.0° |
| C19 | C23 | C21 | 119.4° | 120.0° |
| C23 | C19 | H27 | 119.9° | 120.0° |
| C19 | C23 | H28 | 120.3° | 120.0° |
| C16 | N02 | C15 | 109.0° | 110.9° |
| C16 | N02 | C05 | 110.4° | 111.0° |
| N02 | C16 | H23 | 109.5° | 109.5° |
| N02 | C16 | H24 | 109.4° | 109.5° |
| N02 | C16 | H25 | 109.4° | 109.5° |
| C12 | C07 | C03 | 118.1° | 120.0° |
| C12 | C07 | C14 | 118.5° | 120.0° |
| C07 | C12 | H21 | 119.5° | 120.0° |
| C10 | C08 | C03 | 122.7° | 120.0° |
| C08 | C10 | H1 | 109.8° | 109.5° |
| C08 | C10 | H2 | 109.8° | 109.5° |
| C08 | C03 | C07 | 109.4° | 109.5° |
| C08 | C03 | C04 | 102.8° | 109.5° |
| C08 | C03 | C06 | 108.4° | 109.5° |
| C23 | C21 | C14 | 120.6° | 120.0° |
| C23 | C21 | H11 | 119.7° | 120.0° |
| C21 | C23 | H28 | 120.3° | 120.0° |
| C15 | N02 | C05 | 110.1° | 111.0° |
| N02 | C15 | H4 | 109.5° | 109.4° |
| N02 | C15 | H5 | 109.4° | 109.5° |
| N02 | C15 | H6 | 109.4° | 109.5° |
| N02 | C05 | C04 | 111.0° | 109.4° |
| N02 | C05 | C09 | 108.6° | 109.5° |
| N02 | C05 | H16 | 110.5° | 109.5° |
| C03 | C07 | C14 | 123.4° | 120.0° |
| C07 | C03 | C04 | 110.1° | 109.5° |
| C07 | C03 | C06 | 115.1° | 109.5° |
| C07 | C14 | C21 | 120.5° | 120.0° |
| C07 | C14 | H22 | 119.7° | 120.0° |
| C03 | C04 | C05 | 115.4° | 109.4° |
| C04 | C03 | C06 | 110.3° | 109.4° |
| C03 | C04 | H14 | 108.0° | 109.4° |
| C03 | C04 | H15 | 108.0° | 109.5° |
| C04 | C05 | C09 | 106.9° | 109.5° |
| C05 | C04 | H14 | 108.0° | 109.5° |
| C05 | C04 | H15 | 108.0° | 109.5° |
| C04 | C05 | H16 | 109.7° | 109.5° |
| C03 | C06 | C13 | 118.8° | 120.0° |
| C03 | C06 | C11 | 122.9° | 120.0° |
| C09 | C05 | H16 | 110.1° | 109.5° |
| C05 | C09 | H17 | 109.5° | 109.5° |
| C05 | C09 | H18 | 109.4° | 109.5° |
| C05 | C09 | H19 | 109.5° | 109.5° |
| C14 | C21 | H11 | 119.7° | 120.0° |
| C21 | C14 | H22 | 119.8° | 120.0° |
| C13 | C06 | C11 | 118.3° | 120.0° |
| C06 | C13 | C20 | 121.2° | 120.0° |
| C06 | C13 | H3 | 119.4° | 120.0° |
| C06 | C11 | C18 | 120.7° | 120.0° |
| C06 | C11 | H20 | 119.7° | 120.0° |
| C13 | C20 | C22 | 120.1° | 120.0° |
| C20 | C13 | H3 | 119.4° | 120.0° |
| C13 | C20 | H10 | 119.9° | 120.0° |
| C11 | C18 | C22 | 120.5° | 120.0° |
| C18 | C11 | H20 | 119.7° | 120.0° |
| C11 | C18 | H26 | 119.8° | 119.9° |
| C20 | C22 | C18 | 119.2° | 120.0° |
| C22 | C20 | H10 | 120.0° | 120.1° |
| C20 | C22 | H12 | 120.4° | 120.0° |
| C18 | C22 | H12 | 120.4° | 120.0° |
| C22 | C18 | H26 | 119.8° | 120.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H14 | C04 | H15 | 109.5° | 109.5° |
| H17 | C09 | H18 | 109.5° | 109.4° |
| H17 | C09 | H19 | 109.5° | 109.5° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| H23 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C10 | C08 | O01 | 14.9° | 0.0° |
| C17 | C10 | C08 | H1 | 119.8° | 120.0° |
| C17 | C10 | C08 | H2 | 119.8° | 120.0° |
| C17 | C10 | C08 | C03 | 165.5° | 180.0° |
| C17 | C10 | H1 | H2 | 120.6° | 120.0° |
| C10 | C17 | H7 | H8 | 120.0° | 120.0° |
| C10 | C17 | H7 | H9 | 120.0° | 120.0° |
| C10 | C17 | H8 | H9 | 120.0° | 119.9° |
| O01 | C08 | C10 | C03 | 179.6° | 180.0° |
| O01 | C08 | C03 | C07 | 106.1° | 119.3° |
| O01 | C08 | C03 | C04 | 10.9° | 120.7° |
| O01 | C08 | C03 | C06 | 127.6° | 0.7° |
| O01 | C08 | C10 | H1 | 134.7° | 120.0° |
| O01 | C08 | C10 | H2 | 104.8° | 120.0° |
| C12 | C19 | C23 | H27 | 180.0° | 179.1° |
| C19 | C12 | C07 | H21 | 180.0° | 179.5° |
| C12 | C19 | C23 | C21 | 0.2° | 0.6° |
| C19 | C12 | C07 | C03 | 179.9° | 179.5° |
| C19 | C12 | C07 | C14 | 0.6° | 0.5° |
| C12 | C19 | C23 | H28 | 179.8° | 179.5° |
| C23 | C19 | C12 | C07 | 0.3° | 0.8° |
| C19 | C23 | C21 | H28 | 180.0° | 180.0° |
| C19 | C23 | C21 | C14 | 0.5° | 0.0° |
| C19 | C23 | C21 | H11 | 179.5° | 179.7° |
| C23 | C19 | C12 | H21 | 179.8° | 179.7° |
| C16 | N02 | C15 | C05 | 121.3° | 123.9° |
| C16 | N02 | C05 | C04 | 2.9° | 54.8° |
| C16 | N02 | C05 | C09 | 114.3° | 174.8° |
| C16 | N02 | C15 | H4 | 180.0° | 176.1° |
| C16 | N02 | C15 | H5 | 60.0° | 56.1° |
| C16 | N02 | C15 | H6 | 60.0° | 64.0° |
| C16 | N02 | C05 | H16 | 124.8° | 65.2° |
| N02 | C16 | H23 | H24 | 120.0° | 120.0° |
| N02 | C16 | H23 | H25 | 120.0° | 120.1° |
| N02 | C16 | H24 | H25 | 119.9° | 120.0° |
| C12 | C07 | C03 | C08 | 27.3° | 121.4° |
| C12 | C07 | C03 | C14 | 179.2° | 180.0° |
| C12 | C07 | C03 | C04 | 84.9° | 1.4° |
| C12 | C07 | C03 | C06 | 149.7° | 118.5° |
| C12 | C07 | C14 | C21 | 0.9° | 0.0° |
| C12 | C07 | C14 | H22 | 179.1° | 180.0° |
| C07 | C12 | C19 | H27 | 179.7° | 180.0° |
| C10 | C08 | C03 | C07 | 74.3° | 60.7° |
| C10 | C08 | C03 | C04 | 168.7° | 59.3° |
| C10 | C08 | C03 | C06 | 52.0° | 179.3° |
| C08 | C10 | H1 | H2 | 120.6° | 120.0° |
| C08 | C10 | C17 | H7 | 180.0° | 60.0° |
| C08 | C10 | C17 | H8 | 60.0° | 180.0° |
| C08 | C10 | C17 | H9 | 60.0° | 60.1° |
| C08 | C03 | C07 | C04 | 112.3° | 120.0° |
| C08 | C03 | C07 | C06 | 122.3° | 120.0° |
| C08 | C03 | C07 | C14 | 153.4° | 58.6° |
| C08 | C03 | C04 | C06 | 115.4° | 120.0° |
| C08 | C03 | C04 | C05 | 163.6° | 64.4° |
| C08 | C03 | C06 | C13 | 87.8° | 133.6° |
| C08 | C03 | C06 | C11 | 90.7° | 46.3° |
| C03 | C08 | C10 | H1 | 45.7° | 60.0° |
| C03 | C08 | C10 | H2 | 74.8° | 60.0° |
| C08 | C03 | C04 | H14 | 75.5° | 55.5° |
| C08 | C03 | C04 | H15 | 42.8° | 175.6° |
| C23 | C21 | C14 | C07 | 0.9° | 0.3° |
| C23 | C21 | C14 | H11 | 180.0° | 179.7° |
| C23 | C21 | C14 | H22 | 179.1° | 179.7° |
| C21 | C23 | C19 | H27 | 179.8° | 179.7° |
| C15 | N02 | C05 | C04 | 117.5° | 178.7° |
| C15 | N02 | C05 | C09 | 125.3° | 61.3° |
| N02 | C15 | H4 | H5 | 120.0° | 120.0° |
| N02 | C15 | H4 | H6 | 120.0° | 120.0° |
| N02 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | N02 | C05 | H16 | 4.4° | 58.7° |
| C15 | N02 | C16 | H23 | 180.0° | 52.5° |
| C15 | N02 | C16 | H24 | 60.0° | 172.4° |
| C15 | N02 | C16 | H25 | 60.0° | 67.6° |
| N02 | C05 | C04 | C03 | 130.9° | 172.2° |
| N02 | C05 | C04 | C09 | 118.3° | 120.0° |
| N02 | C05 | C04 | H16 | 122.4° | 120.0° |
| N02 | C05 | C09 | H16 | 121.1° | 120.0° |
| C05 | N02 | C15 | H4 | 58.7° | 60.0° |
| C05 | N02 | C15 | H5 | 178.7° | 180.0° |
| C05 | N02 | C15 | H6 | 61.3° | 59.9° |
| N02 | C05 | C04 | H14 | 108.3° | 67.8° |
| N02 | C05 | C04 | H15 | 10.0° | 52.3° |
| N02 | C05 | C09 | H17 | 180.0° | 45.5° |
| N02 | C05 | C09 | H18 | 60.0° | 165.5° |
| N02 | C05 | C09 | H19 | 60.0° | 74.6° |
| C05 | N02 | C16 | H23 | 59.0° | 176.4° |
| C05 | N02 | C16 | H24 | 61.0° | 63.7° |
| C05 | N02 | C16 | H25 | 179.0° | 56.3° |
| C07 | C03 | C04 | C06 | 128.1° | 120.0° |
| C07 | C03 | C04 | C05 | 47.1° | 175.6° |
| C03 | C07 | C14 | C21 | 179.8° | 180.0° |
| C07 | C03 | C06 | C13 | 149.3° | 106.3° |
| C07 | C03 | C06 | C11 | 32.2° | 73.7° |
| C07 | C03 | C04 | H14 | 168.0° | 64.5° |
| C07 | C03 | C04 | H15 | 73.7° | 55.6° |
| C03 | C07 | C12 | H21 | 0.1° | 0.0° |
| C03 | C07 | C14 | H22 | 0.2° | 0.0° |
| C14 | C07 | C03 | C04 | 94.3° | 178.6° |
| C14 | C07 | C03 | C06 | 31.1° | 61.5° |
| C07 | C14 | C21 | H22 | 180.0° | 180.0° |
| C07 | C14 | C21 | H11 | 179.1° | 180.0° |
| C14 | C07 | C12 | H21 | 179.4° | 180.0° |
| C03 | C04 | C05 | H14 | 120.9° | 119.9° |
| C03 | C04 | C05 | H15 | 120.9° | 120.0° |
| C03 | C04 | C05 | C09 | 110.9° | 67.8° |
| C04 | C03 | C06 | C13 | 24.0° | 13.6° |
| C04 | C03 | C06 | C11 | 157.5° | 166.3° |
| C03 | C04 | H14 | H15 | 117.3° | 120.0° |
| C03 | C04 | C05 | H16 | 8.5° | 52.2° |
| C05 | C04 | C03 | C06 | 81.0° | 55.6° |
| C04 | C05 | C09 | H16 | 119.1° | 120.0° |
| C05 | C04 | H14 | H15 | 117.3° | 120.1° |
| C04 | C05 | C09 | H17 | 60.1° | 165.4° |
| C04 | C05 | C09 | H18 | 59.9° | 74.6° |
| C04 | C05 | C09 | H19 | 179.9° | 45.4° |
| C03 | C06 | C13 | C11 | 178.6° | 180.0° |
| C03 | C06 | C13 | C20 | 179.8° | 180.0° |
| C03 | C06 | C11 | C18 | 179.8° | 179.4° |
| C03 | C06 | C13 | H3 | 0.2° | 0.3° |
| C06 | C03 | C04 | H14 | 39.9° | 175.6° |
| C06 | C03 | C04 | H15 | 158.2° | 64.4° |
| C03 | C06 | C11 | H20 | 0.1° | 0.0° |
| C09 | C05 | C04 | H14 | 10.0° | 52.2° |
| C09 | C05 | C04 | H15 | 128.3° | 172.2° |
| C05 | C09 | H17 | H18 | 120.0° | 120.0° |
| C05 | C09 | H17 | H19 | 120.0° | 120.0° |
| C05 | C09 | H18 | H19 | 120.0° | 120.0° |
| C14 | C21 | C23 | H28 | 179.4° | 180.0° |
| C06 | C13 | C20 | H3 | 180.0° | 179.7° |
| C13 | C06 | C11 | C18 | 1.3° | 0.5° |
| C06 | C13 | C20 | C22 | 1.4° | 0.3° |
| C06 | C13 | C20 | H10 | 178.6° | 179.7° |
| C13 | C06 | C11 | H20 | 178.7° | 179.9° |
| C11 | C06 | C13 | C20 | 1.6° | 0.0° |
| C06 | C11 | C18 | H20 | 180.0° | 179.4° |
| C06 | C11 | C18 | C22 | 0.8° | 0.8° |
| C11 | C06 | C13 | H3 | 178.4° | 179.7° |
| C06 | C11 | C18 | H26 | 179.2° | 180.0° |
| C13 | C20 | C22 | H10 | 180.0° | 180.0° |
| C13 | C20 | C22 | C18 | 0.8° | 0.0° |
| C13 | C20 | C22 | H12 | 179.2° | 180.0° |
| C11 | C18 | C22 | C20 | 0.5° | 0.6° |
| C11 | C18 | C22 | H26 | 180.0° | 179.2° |
| C11 | C18 | C22 | H12 | 179.5° | 179.5° |
| C20 | C22 | C18 | H12 | 180.0° | 180.0° |
| C22 | C20 | C13 | H3 | 178.6° | 180.0° |
| C20 | C22 | C18 | H26 | 179.5° | 179.8° |
| C18 | C22 | C20 | H10 | 179.1° | 180.0° |
| C22 | C18 | C11 | H20 | 179.2° | 179.7° |
| H1 | C10 | C17 | H7 | 60.2° | 180.0° |
| H1 | C10 | C17 | H8 | 59.8° | 59.9° |
| H1 | C10 | C17 | H9 | 179.8° | 59.9° |
| H2 | C10 | C17 | H7 | 60.3° | 60.0° |
| H2 | C10 | C17 | H8 | 179.8° | 60.0° |
| H2 | C10 | C17 | H9 | 59.8° | 179.9° |
| H3 | C13 | C20 | H10 | 1.5° | 0.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.1° |
| H10 | C20 | C22 | H12 | 0.9° | 0.1° |
| H11 | C21 | C14 | H22 | 0.9° | 0.0° |
| H11 | C21 | C23 | H28 | 0.5° | 0.3° |
| H12 | C22 | C18 | H26 | 0.5° | 0.3° |
| H14 | C04 | C05 | H16 | 129.4° | 172.2° |
| H15 | C04 | C05 | H16 | 112.4° | 67.7° |
| H16 | C05 | C09 | H17 | 58.9° | 74.5° |
| H16 | C05 | C09 | H18 | 178.9° | 45.4° |
| H16 | C05 | C09 | H19 | 61.1° | 165.4° |
| H17 | C09 | H18 | H19 | 120.0° | 120.0° |
| H20 | C11 | C18 | H26 | 0.8° | 0.5° |
| H21 | C12 | C19 | H27 | 0.2° | 0.6° |
| H23 | C16 | H24 | H25 | 120.0° | 120.0° |
| H27 | C19 | C23 | H28 | 0.2° | 0.4° |
