A1D9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | O | sing | 1.43Å | 1.39Å | |
| C2 | N | sing | 1.47Å | 1.43Å | |
| O | C | sing | 1.43Å | 1.40Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.43Å | 1.40Å | |
| N | C1 | sing | 1.47Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | C4 | sing | 1.53Å | 1.52Å | |
| O2 | C10 | sing | 1.36Å | 1.41Å | |
| C13 | C4 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.40Å | |
| O1 | C5 | sing | 1.36Å | 1.40Å | |
| C10 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | O | 109.9° | 109.3° |
| C3 | C2 | N | 109.6° | 109.3° |
| C2 | C3 | H18 | 109.4° | 109.5° |
| C2 | C3 | H17 | 109.4° | 109.5° |
| C3 | C2 | H20 | 109.4° | 109.5° |
| C3 | C2 | H19 | 109.4° | 109.5° |
| C3 | O | C | 110.2° | 113.7° |
| O | C3 | H18 | 109.4° | 109.5° |
| O | C3 | H17 | 109.3° | 109.5° |
| C2 | N | C1 | 109.3° | 110.8° |
| N | C2 | H20 | 109.4° | 109.6° |
| N | C2 | H19 | 109.4° | 109.5° |
| C2 | N | H21 | 109.5° | 111.0° |
| O | C | C1 | 109.6° | 109.3° |
| O | C | C4 | 109.9° | 109.5° |
| O | C | H16 | 110.7° | 109.5° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C17 | C18 | C13 | 120.0° | 120.0° |
| C17 | C18 | H11 | 120.0° | 120.0° |
| C18 | C17 | H12 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H12 | 120.0° | 120.0° |
| C17 | C16 | H13 | 120.0° | 120.0° |
| C12 | C11 | O2 | 109.8° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.4° |
| C11 | C12 | H2 | 109.5° | 109.4° |
| C11 | C12 | H1 | 109.5° | 109.4° |
| C12 | C11 | H4 | 109.4° | 109.5° |
| C12 | C11 | H5 | 109.4° | 109.5° |
| C18 | C13 | C4 | 120.7° | 120.0° |
| C18 | C13 | C14 | 119.9° | 120.0° |
| C13 | C18 | H11 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | H13 | 120.0° | 120.0° |
| C16 | C15 | H14 | 120.0° | 120.1° |
| C11 | O2 | C10 | 120.2° | 117.0° |
| O2 | C11 | H4 | 109.4° | 109.5° |
| O2 | C11 | H5 | 109.4° | 109.5° |
| N | C1 | C | 110.3° | 109.3° |
| C1 | N | H21 | 109.5° | 111.0° |
| N | C1 | H24 | 109.3° | 109.5° |
| N | C1 | H23 | 109.3° | 109.6° |
| C1 | C | C4 | 108.6° | 109.5° |
| C1 | C | H16 | 109.0° | 109.5° |
| C | C1 | H24 | 109.2° | 109.5° |
| C | C1 | H23 | 109.2° | 109.5° |
| C | C4 | C13 | 108.1° | 109.5° |
| C | C4 | O1 | 108.5° | 109.5° |
| C | C4 | H10 | 108.9° | 109.4° |
| C4 | C | H16 | 109.0° | 109.5° |
| O2 | C10 | C5 | 117.4° | 120.0° |
| O2 | C10 | C9 | 123.2° | 120.0° |
| C4 | C13 | C14 | 119.4° | 120.0° |
| C13 | C4 | O1 | 111.9° | 109.5° |
| C13 | C4 | H10 | 108.8° | 109.4° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C14 | C15 | H14 | 120.0° | 120.0° |
| C15 | C14 | H15 | 119.9° | 120.0° |
| C4 | O1 | C5 | 116.9° | 117.0° |
| O1 | C4 | H10 | 110.5° | 109.5° |
| O1 | C5 | C10 | 118.9° | 120.1° |
| O1 | C5 | C6 | 120.6° | 120.1° |
| C5 | C10 | C9 | 119.4° | 119.9° |
| C10 | C5 | C6 | 120.5° | 119.8° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C10 | C9 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | H9 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.2° |
| C8 | C9 | H6 | 119.9° | 120.0° |
| C9 | C8 | H7 | 119.9° | 119.9° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C6 | C7 | H8 | 120.0° | 119.9° |
| C7 | C6 | H9 | 120.1° | 120.0° |
| C7 | C8 | H7 | 119.9° | 119.9° |
| C8 | C7 | H8 | 120.0° | 120.0° |
| H3 | C12 | H2 | 109.5° | 109.5° |
| H3 | C12 | H1 | 109.4° | 109.5° |
| H2 | C12 | H1 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H18 | C3 | H17 | 109.4° | 109.5° |
| H20 | C2 | H19 | 109.5° | 109.5° |
| H24 | C1 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | O | H18 | 120.1° | 119.9° |
| C2 | C3 | O | H17 | 120.1° | 120.0° |
| C3 | C2 | N | H20 | 120.0° | 120.0° |
| C3 | C2 | N | H19 | 120.0° | 119.9° |
| C2 | C3 | O | C | 60.7° | 58.6° |
| C3 | C2 | N | C1 | 57.4° | 58.6° |
| C2 | C3 | H18 | H17 | 119.8° | 120.1° |
| C3 | C2 | H20 | H19 | 119.9° | 120.1° |
| C3 | C2 | N | H21 | 62.5° | 65.2° |
| O | C3 | C2 | N | 59.3° | 56.8° |
| C3 | O | C | C1 | 60.4° | 58.6° |
| C3 | O | C | C4 | 179.7° | 178.6° |
| C3 | O | C | H16 | 59.9° | 61.3° |
| O | C3 | H18 | H17 | 119.8° | 120.1° |
| O | C3 | C2 | H20 | 179.3° | 176.8° |
| O | C3 | C2 | H19 | 60.8° | 63.1° |
| C2 | N | C1 | H21 | 119.9° | 123.8° |
| C2 | N | C1 | C | 57.6° | 58.6° |
| N | C2 | C3 | H18 | 179.4° | 63.2° |
| N | C2 | C3 | H17 | 60.8° | 176.8° |
| N | C2 | H20 | H19 | 120.0° | 120.1° |
| C2 | N | C1 | H24 | 177.8° | 61.3° |
| C2 | N | C1 | H23 | 62.5° | 178.5° |
| O | C | C1 | N | 58.9° | 56.8° |
| O | C | C1 | C4 | 120.2° | 119.9° |
| O | C | C1 | H16 | 121.3° | 119.9° |
| O | C | C4 | H16 | 121.4° | 120.1° |
| O | C | C4 | C13 | 63.6° | 55.2° |
| O | C | C4 | O1 | 57.9° | 64.8° |
| O | C | C4 | H10 | 178.3° | 175.2° |
| C | O | C3 | H18 | 179.2° | 61.3° |
| C | O | C3 | H17 | 59.3° | 178.6° |
| O | C | C1 | H24 | 179.1° | 63.2° |
| O | C | C1 | H23 | 61.2° | 176.8° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C17 | C18 | C13 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C13 | C4 | 179.6° | 179.9° |
| C17 | C18 | C13 | C14 | 0.3° | 0.3° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C18 | H11 | 179.8° | 180.0° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C12 | C11 | O2 | H4 | 120.1° | 120.0° |
| C12 | C11 | O2 | H5 | 120.1° | 120.0° |
| C12 | C11 | O2 | C10 | 82.0° | 180.0° |
| C11 | C12 | H3 | H2 | 120.0° | 119.9° |
| C11 | C12 | H3 | H1 | 120.0° | 120.0° |
| C11 | C12 | H2 | H1 | 120.0° | 120.0° |
| C12 | C11 | H4 | H5 | 119.9° | 120.0° |
| C18 | C13 | C4 | C | 79.3° | 79.8° |
| C18 | C13 | C4 | C14 | 179.3° | 179.8° |
| C18 | C13 | C14 | C15 | 0.3° | 0.5° |
| C18 | C13 | C4 | O1 | 40.1° | 40.3° |
| C18 | C13 | C4 | H10 | 162.5° | 160.3° |
| C13 | C18 | C17 | H12 | 179.8° | 180.0° |
| C18 | C13 | C14 | H15 | 179.7° | 179.8° |
| C16 | C15 | C14 | C13 | 0.1° | 0.5° |
| C16 | C15 | C14 | H14 | 180.0° | 179.7° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.9° | 179.8° |
| C11 | O2 | C10 | C5 | 171.2° | 180.0° |
| C11 | O2 | C10 | C9 | 8.7° | 0.3° |
| O2 | C11 | C12 | H3 | 180.0° | 60.0° |
| O2 | C11 | C12 | H2 | 60.0° | 60.0° |
| O2 | C11 | C12 | H1 | 60.0° | 180.0° |
| O2 | C11 | H4 | H5 | 119.8° | 120.0° |
| N | C1 | C | H24 | 120.1° | 119.9° |
| N | C1 | C | H23 | 120.1° | 120.0° |
| N | C1 | C | C4 | 179.1° | 176.7° |
| N | C1 | C | H16 | 62.3° | 63.2° |
| C1 | N | C2 | H20 | 177.4° | 178.6° |
| C1 | N | C2 | H19 | 62.6° | 61.3° |
| N | C1 | H24 | H23 | 119.6° | 120.2° |
| C1 | C | C4 | H16 | 118.6° | 120.1° |
| C1 | C | C4 | C13 | 176.4° | 175.0° |
| C1 | C | C4 | O1 | 62.1° | 55.0° |
| C1 | C | C4 | H10 | 58.3° | 65.0° |
| C | C1 | N | H21 | 62.3° | 65.2° |
| C | C1 | H24 | H23 | 119.6° | 120.0° |
| C | C4 | C13 | O1 | 119.4° | 120.1° |
| C | C4 | C13 | H10 | 118.2° | 119.9° |
| C | C4 | C13 | C14 | 99.9° | 100.0° |
| C | C4 | O1 | H10 | 119.4° | 120.0° |
| C | C4 | O1 | C5 | 177.6° | 155.3° |
| C4 | C | C1 | H24 | 60.8° | 56.8° |
| C4 | C | C1 | H23 | 59.0° | 63.2° |
| O2 | C10 | C5 | O1 | 0.1° | 0.1° |
| O2 | C10 | C5 | C9 | 179.9° | 179.6° |
| O2 | C10 | C5 | C6 | 179.5° | 179.7° |
| O2 | C10 | C9 | C8 | 179.4° | 180.0° |
| C10 | O2 | C11 | H4 | 157.9° | 60.0° |
| C10 | O2 | C11 | H5 | 38.0° | 60.0° |
| O2 | C10 | C9 | H6 | 0.6° | 0.1° |
| C4 | C13 | C14 | C15 | 179.6° | 179.7° |
| C13 | C4 | O1 | H10 | 121.4° | 120.0° |
| C13 | C4 | O1 | C5 | 63.3° | 84.6° |
| C4 | C13 | C18 | H11 | 0.4° | 0.0° |
| C4 | C13 | C14 | H15 | 0.4° | 0.0° |
| C13 | C4 | C | H16 | 57.8° | 64.9° |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| C14 | C13 | C4 | O1 | 140.6° | 140.0° |
| C14 | C13 | C4 | H10 | 18.2° | 20.0° |
| C14 | C13 | C18 | H11 | 179.7° | 179.8° |
| C13 | C14 | C15 | H14 | 179.9° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 179.8° |
| C4 | O1 | C5 | C10 | 123.8° | 174.2° |
| C4 | O1 | C5 | C6 | 56.8° | 5.4° |
| O1 | C4 | C | H16 | 179.3° | 175.1° |
| O1 | C5 | C10 | C6 | 179.4° | 179.6° |
| O1 | C5 | C10 | C9 | 180.0° | 179.7° |
| O1 | C5 | C6 | C7 | 179.8° | 179.7° |
| O1 | C5 | C6 | H9 | 0.2° | 0.1° |
| C5 | O1 | C4 | H10 | 58.2° | 35.3° |
| C5 | C10 | C9 | C8 | 0.8° | 0.3° |
| C10 | C5 | C6 | C7 | 0.4° | 0.7° |
| C5 | C10 | C9 | H6 | 179.3° | 179.8° |
| C10 | C5 | C6 | H9 | 179.6° | 179.7° |
| C9 | C10 | C5 | C6 | 0.6° | 0.6° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C10 | C9 | C8 | H7 | 179.4° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.2° | 0.4° |
| C5 | C6 | C7 | H8 | 179.8° | 179.6° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H8 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| C7 | C8 | C9 | H6 | 179.4° | 179.9° |
| C8 | C7 | C6 | H9 | 179.7° | 180.0° |
| H3 | C12 | H2 | H1 | 120.0° | 120.1° |
| H3 | C12 | C11 | H4 | 60.0° | 60.0° |
| H3 | C12 | C11 | H5 | 59.9° | 180.0° |
| H2 | C12 | C11 | H4 | 60.0° | 179.9° |
| H2 | C12 | C11 | H5 | 179.9° | 60.1° |
| H1 | C12 | C11 | H4 | 180.0° | 60.0° |
| H1 | C12 | C11 | H5 | 60.1° | 60.0° |
| H6 | C9 | C8 | H7 | 0.6° | 0.1° |
| H7 | C8 | C7 | H8 | 0.3° | 0.0° |
| H8 | C7 | C6 | H9 | 0.2° | 0.0° |
| H10 | C4 | C | H16 | 60.3° | 55.1° |
| H11 | C18 | C17 | H12 | 0.2° | 0.0° |
| H12 | C17 | C16 | H13 | 0.0° | 0.0° |
| H13 | C16 | C15 | H14 | 0.0° | 0.1° |
| H14 | C15 | C14 | H15 | 0.2° | 0.0° |
| H16 | C | C1 | H24 | 57.8° | 176.9° |
| H16 | C | C1 | H23 | 177.6° | 56.9° |
| H18 | C3 | C2 | H20 | 60.6° | 56.9° |
| H18 | C3 | C2 | H19 | 59.3° | 177.0° |
| H17 | C3 | C2 | H20 | 59.2° | 63.2° |
| H17 | C3 | C2 | H19 | 179.2° | 56.9° |
| H20 | C2 | N | H21 | 57.5° | 54.8° |
| H19 | C2 | N | H21 | 177.5° | 174.9° |
| H21 | N | C1 | H24 | 57.8° | 174.9° |
| H21 | N | C1 | H23 | 177.6° | 54.8° |
