7QL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O | C4 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.51Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.43Å | 1.44Å | |
| C15 | N1 | sing | 1.39Å | 1.39Å | |
| C17 | N2 | trip | 1.14Å | 1.14Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 1.01Å | 1.00Å | |
| N | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | C2 | 111.8° | 109.4° |
| C3 | O | C4 | 111.2° | 114.1° |
| O | C3 | H3 | 108.9° | 109.5° |
| O | C3 | H4 | 108.9° | 109.4° |
| C3 | C2 | C1 | 111.0° | 109.1° |
| C3 | C2 | H1 | 109.1° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| O | C4 | C5 | 112.0° | 109.4° |
| O | C4 | H5 | 108.9° | 109.5° |
| O | C4 | H6 | 108.8° | 109.5° |
| C2 | C1 | C5 | 109.5° | 109.1° |
| C2 | C1 | C6 | 110.1° | 109.5° |
| C2 | C1 | C | 108.2° | 109.6° |
| C1 | C2 | H1 | 109.1° | 109.6° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C4 | C5 | C1 | 110.8° | 109.1° |
| C5 | C4 | H5 | 108.8° | 109.4° |
| C5 | C4 | H6 | 108.9° | 109.4° |
| C4 | C5 | H7 | 109.1° | 109.5° |
| C4 | C5 | H8 | 109.1° | 109.5° |
| C5 | C1 | C6 | 111.7° | 109.5° |
| C5 | C1 | C | 109.7° | 109.5° |
| C1 | C5 | H7 | 109.1° | 109.6° |
| C1 | C5 | H8 | 109.2° | 109.5° |
| C6 | C1 | C | 107.6° | 109.5° |
| C1 | C6 | C7 | 119.2° | 119.9° |
| C1 | C6 | C11 | 121.8° | 120.0° |
| C1 | C | N | 110.9° | 109.5° |
| C1 | C | H18 | 109.1° | 109.4° |
| C1 | C | H19 | 109.1° | 109.5° |
| C6 | C7 | C8 | 120.7° | 120.3° |
| C7 | C6 | C11 | 118.9° | 120.1° |
| C6 | C7 | H17 | 119.7° | 119.9° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C7 | C8 | H9 | 119.9° | 119.9° |
| C8 | C7 | H17 | 119.7° | 119.9° |
| C6 | C11 | C10 | 121.1° | 119.9° |
| C6 | C11 | H10 | 119.4° | 120.0° |
| N | C | H18 | 109.1° | 109.5° |
| N | C | H19 | 109.1° | 109.5° |
| C | N | H20 | 109.5° | 111.0° |
| C | N | H21 | 109.5° | 111.0° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C9 | C8 | H9 | 119.9° | 119.9° |
| C8 | C9 | H16 | 119.6° | 120.0° |
| C11 | C10 | C9 | 118.3° | 119.7° |
| C11 | C10 | C12 | 121.3° | 120.1° |
| C10 | C11 | H10 | 119.5° | 120.0° |
| C9 | C10 | C12 | 120.3° | 120.1° |
| C10 | C9 | H16 | 119.6° | 120.1° |
| C10 | C12 | C13 | 121.6° | 120.0° |
| C10 | C12 | C18 | 120.4° | 119.9° |
| C13 | C12 | C18 | 118.1° | 120.1° |
| C12 | C13 | C14 | 121.2° | 120.3° |
| C12 | C13 | H11 | 119.4° | 119.9° |
| C12 | C18 | C16 | 121.0° | 119.8° |
| C12 | C18 | H12 | 119.5° | 120.2° |
| C13 | C14 | C15 | 121.5° | 120.2° |
| C14 | C13 | H11 | 119.4° | 119.8° |
| C13 | C14 | H15 | 119.2° | 119.9° |
| C18 | C16 | C15 | 120.9° | 119.7° |
| C18 | C16 | C17 | 119.6° | 120.1° |
| C16 | C18 | H12 | 119.5° | 120.1° |
| C14 | C15 | C16 | 117.3° | 119.9° |
| C14 | C15 | N1 | 121.1° | 120.0° |
| C15 | C14 | H15 | 119.3° | 119.9° |
| C15 | C16 | C17 | 119.4° | 120.2° |
| C16 | C15 | N1 | 121.6° | 120.0° |
| C16 | C17 | N2 | 177.9° | 179.9° |
| C15 | N1 | H13 | 109.5° | 120.0° |
| C15 | N1 | H14 | 109.4° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.6° |
| H13 | N1 | H14 | 109.5° | 120.0° |
| H18 | C | H19 | 109.5° | 109.4° |
| H20 | N | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | H3 | 120.4° | 120.0° |
| O | C3 | C2 | H4 | 120.3° | 120.0° |
| O | C3 | C2 | C1 | 55.9° | 57.6° |
| C3 | O | C4 | C5 | 60.9° | 61.1° |
| O | C3 | C2 | H1 | 64.4° | 62.3° |
| O | C3 | C2 | H2 | 176.1° | 177.5° |
| O | C3 | H3 | H4 | 118.9° | 120.0° |
| C3 | O | C4 | H5 | 59.5° | 58.8° |
| C3 | O | C4 | H6 | 178.7° | 178.9° |
| C2 | C3 | O | C4 | 60.6° | 61.2° |
| C3 | C2 | C1 | H1 | 120.2° | 119.9° |
| C3 | C2 | C1 | H2 | 120.2° | 119.9° |
| C3 | C2 | C1 | C5 | 50.6° | 57.0° |
| C3 | C2 | C1 | C6 | 72.6° | 176.9° |
| C3 | C2 | C1 | C | 170.1° | 63.0° |
| C3 | C2 | H1 | H2 | 119.3° | 120.1° |
| C2 | C3 | H3 | H4 | 119.0° | 120.0° |
| O | C4 | C5 | H5 | 120.4° | 120.0° |
| O | C4 | C5 | H6 | 120.4° | 120.0° |
| O | C4 | C5 | C1 | 56.3° | 57.6° |
| C4 | O | C3 | H3 | 179.1° | 178.8° |
| C4 | O | C3 | H4 | 59.7° | 58.8° |
| O | C4 | H5 | H6 | 118.8° | 120.1° |
| O | C4 | C5 | H7 | 176.5° | 177.5° |
| O | C4 | C5 | H8 | 63.9° | 62.3° |
| C2 | C1 | C5 | C4 | 50.6° | 57.0° |
| C2 | C1 | C5 | C6 | 122.2° | 119.9° |
| C2 | C1 | C5 | C | 118.6° | 120.0° |
| C2 | C1 | C6 | C | 117.7° | 120.3° |
| C2 | C1 | C6 | C7 | 48.9° | 118.3° |
| C2 | C1 | C6 | C11 | 134.3° | 61.7° |
| C2 | C1 | C | N | 173.7° | 175.4° |
| C1 | C2 | H1 | H2 | 119.3° | 120.2° |
| C1 | C2 | C3 | H3 | 176.2° | 177.6° |
| C1 | C2 | C3 | H4 | 64.5° | 62.4° |
| C2 | C1 | C5 | H7 | 170.8° | 176.9° |
| C2 | C1 | C5 | H8 | 69.6° | 62.9° |
| C2 | C1 | C | H18 | 53.5° | 64.6° |
| C2 | C1 | C | H19 | 66.1° | 55.4° |
| C4 | C5 | C1 | H7 | 120.2° | 119.9° |
| C4 | C5 | C1 | H8 | 120.2° | 119.9° |
| C4 | C5 | C1 | C6 | 71.6° | 176.9° |
| C4 | C5 | C1 | C | 169.3° | 63.0° |
| C5 | C4 | H5 | H6 | 118.9° | 119.9° |
| C4 | C5 | H7 | H8 | 119.4° | 120.1° |
| C5 | C1 | C6 | C | 120.4° | 120.1° |
| C5 | C1 | C6 | C7 | 170.8° | 1.3° |
| C5 | C1 | C6 | C11 | 12.4° | 178.7° |
| C5 | C1 | C | N | 54.3° | 65.0° |
| C5 | C1 | C2 | H1 | 69.7° | 62.9° |
| C5 | C1 | C2 | H2 | 170.8° | 176.9° |
| C1 | C5 | C4 | H5 | 64.1° | 62.4° |
| C1 | C5 | C4 | H6 | 176.7° | 177.6° |
| C1 | C5 | H7 | H8 | 119.4° | 120.2° |
| C5 | C1 | C | H18 | 65.9° | 55.1° |
| C5 | C1 | C | H19 | 174.5° | 175.0° |
| C1 | C6 | C7 | C11 | 176.9° | 180.0° |
| C1 | C6 | C7 | C8 | 175.3° | 179.9° |
| C6 | C1 | C | N | 67.4° | 55.2° |
| C1 | C6 | C11 | C10 | 175.8° | 179.7° |
| C6 | C1 | C2 | H1 | 167.2° | 57.0° |
| C6 | C1 | C2 | H2 | 47.6° | 63.2° |
| C6 | C1 | C5 | H7 | 48.6° | 63.2° |
| C6 | C1 | C5 | H8 | 168.2° | 57.0° |
| C1 | C6 | C11 | H10 | 4.2° | 0.2° |
| C1 | C6 | C7 | H17 | 4.8° | 0.1° |
| C6 | C1 | C | H18 | 172.4° | 175.2° |
| C6 | C1 | C | H19 | 52.8° | 64.8° |
| C | C1 | C6 | C7 | 68.8° | 121.4° |
| C | C1 | C6 | C11 | 108.0° | 58.6° |
| C1 | C | N | H18 | 120.2° | 120.0° |
| C1 | C | N | H19 | 120.2° | 120.0° |
| C | C1 | C2 | H1 | 49.9° | 177.2° |
| C | C1 | C2 | H2 | 69.7° | 57.0° |
| C | C1 | C5 | H7 | 70.6° | 56.9° |
| C | C1 | C5 | H8 | 49.1° | 177.1° |
| C1 | C | H18 | H19 | 119.4° | 120.0° |
| C1 | C | N | H20 | 180.0° | 65.4° |
| C1 | C | N | H21 | 60.0° | 170.6° |
| C6 | C7 | C8 | H17 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | C6 | C11 | C10 | 1.1° | 0.3° |
| C6 | C7 | C8 | H9 | 178.9° | 179.7° |
| C7 | C6 | C11 | H10 | 178.9° | 179.8° |
| C8 | C7 | C6 | C11 | 1.7° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C7 | C8 | C9 | H16 | 179.9° | 179.7° |
| C6 | C11 | C10 | H10 | 180.0° | 179.5° |
| C6 | C11 | C10 | C9 | 0.1° | 0.5° |
| C6 | C11 | C10 | C12 | 178.8° | 179.4° |
| C11 | C6 | C7 | H17 | 178.3° | 180.0° |
| N | C | H18 | H19 | 119.3° | 120.0° |
| C | N | H20 | H21 | 120.0° | 124.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.5° |
| C8 | C9 | C10 | H16 | 180.0° | 179.9° |
| C8 | C9 | C10 | C12 | 179.4° | 179.4° |
| C9 | C8 | C7 | H17 | 178.9° | 180.0° |
| C11 | C10 | C9 | C12 | 178.7° | 179.9° |
| C11 | C10 | C12 | C13 | 5.7° | 0.0° |
| C11 | C10 | C12 | C18 | 173.7° | 179.7° |
| C11 | C10 | C9 | H16 | 179.3° | 179.5° |
| C9 | C10 | C12 | C13 | 175.6° | 179.9° |
| C9 | C10 | C12 | C18 | 4.9° | 0.2° |
| C10 | C9 | C8 | H9 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C12 | C13 | C18 | 179.4° | 179.7° |
| C10 | C12 | C13 | C14 | 179.9° | 179.7° |
| C10 | C12 | C18 | C16 | 178.3° | 179.7° |
| C12 | C10 | C11 | H10 | 1.2° | 0.1° |
| C10 | C12 | C13 | H11 | 0.1° | 0.3° |
| C10 | C12 | C18 | H12 | 1.7° | 0.3° |
| C12 | C10 | C9 | H16 | 0.6° | 0.6° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C13 | C12 | C18 | C16 | 1.1° | 0.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C13 | C12 | C18 | H12 | 178.9° | 180.0° |
| C12 | C13 | C14 | H15 | 178.2° | 180.0° |
| C18 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C18 | C16 | H12 | 180.0° | 180.0° |
| C12 | C18 | C16 | C15 | 1.4° | 0.0° |
| C12 | C18 | C16 | C17 | 176.9° | 179.9° |
| C18 | C12 | C13 | H11 | 179.5° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.0° |
| C13 | C14 | C15 | N1 | 176.7° | 180.0° |
| C18 | C16 | C15 | C14 | 0.1° | 0.0° |
| C18 | C16 | C15 | C17 | 178.3° | 179.9° |
| C18 | C16 | C15 | N1 | 178.2° | 180.0° |
| C18 | C16 | C17 | N2 | 7.9° | 59.6° |
| C14 | C15 | C16 | N1 | 178.1° | 180.0° |
| C14 | C15 | C16 | C17 | 178.1° | 180.0° |
| C15 | C14 | C13 | H11 | 178.2° | 180.0° |
| C14 | C15 | N1 | H13 | 180.0° | 180.0° |
| C14 | C15 | N1 | H14 | 60.0° | 0.1° |
| C15 | C16 | C17 | N2 | 170.4° | 120.5° |
| C15 | C16 | C18 | H12 | 178.6° | 180.0° |
| C16 | C15 | N1 | H13 | 1.9° | 0.0° |
| C16 | C15 | N1 | H14 | 121.9° | 179.9° |
| C16 | C15 | C14 | H15 | 178.5° | 180.0° |
| C17 | C16 | C15 | N1 | 0.0° | 0.0° |
| C17 | C16 | C18 | H12 | 3.1° | 0.0° |
| C15 | N1 | H13 | H14 | 120.0° | 179.9° |
| N1 | C15 | C14 | H15 | 3.4° | 0.0° |
| H1 | C2 | C3 | H3 | 56.0° | 57.7° |
| H1 | C2 | C3 | H4 | 175.3° | 177.7° |
| H2 | C2 | C3 | H3 | 63.5° | 62.5° |
| H2 | C2 | C3 | H4 | 55.8° | 57.6° |
| H5 | C4 | C5 | H7 | 56.1° | 57.5° |
| H5 | C4 | C5 | H8 | 175.7° | 177.7° |
| H6 | C4 | C5 | H7 | 63.1° | 62.5° |
| H6 | C4 | C5 | H8 | 56.5° | 57.7° |
| H9 | C8 | C9 | H16 | 0.1° | 0.0° |
| H9 | C8 | C7 | H17 | 1.1° | 0.3° |
| H11 | C13 | C14 | H15 | 1.8° | 0.0° |
| H18 | C | N | H20 | 59.8° | 54.6° |
| H18 | C | N | H21 | 179.8° | 69.4° |
| H19 | C | N | H20 | 59.8° | 174.6° |
| H19 | C | N | H21 | 60.3° | 50.6° |
