GQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| O02 | C03 | sing | 1.36Å | 1.38Å | |
| C03 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| N09 | O10 | sing | 1.42Å | 1.40Å | |
| N09 | C07 | sing | 1.35Å | 1.34Å | |
| C06 | C07 | sing | 1.48Å | 1.51Å | |
| C06 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.37Å | |
| O15 | C14 | doub | 1.22Å | 1.22Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C16 | sing | 1.48Å | 1.51Å | |
| C16 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.50Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| N13 | H3 | sing | 0.97Å | 1.00Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 120.8° | 120.1° |
| C04 | C05 | C06 | 119.7° | 120.1° |
| C04 | C05 | H6 | 120.2° | 119.9° |
| C05 | C04 | H7 | 119.6° | 120.0° |
| C04 | C03 | O02 | 117.0° | 119.9° |
| C04 | C03 | C12 | 120.0° | 120.1° |
| C03 | C04 | H7 | 119.6° | 119.9° |
| C05 | C06 | C07 | 119.5° | 120.1° |
| C05 | C06 | C11 | 119.9° | 119.8° |
| C06 | C05 | H6 | 120.1° | 120.0° |
| C01 | O02 | C03 | 120.7° | 117.0° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.4° | 109.5° |
| O02 | C01 | H10 | 109.4° | 109.5° |
| O02 | C03 | C12 | 123.0° | 120.0° |
| C03 | C12 | C11 | 118.5° | 120.0° |
| C03 | C12 | N13 | 123.4° | 120.0° |
| O10 | N09 | C07 | 125.9° | 120.0° |
| O10 | N09 | H4 | 117.1° | 120.0° |
| N09 | O10 | H5 | 109.5° | 114.0° |
| N09 | C07 | C06 | 115.5° | 120.0° |
| N09 | C07 | O08 | 122.9° | 120.0° |
| C07 | N09 | H4 | 117.1° | 120.0° |
| C07 | C06 | C11 | 120.6° | 120.1° |
| C06 | C07 | O08 | 121.5° | 120.0° |
| C06 | C11 | C12 | 121.1° | 119.8° |
| C06 | C11 | H2 | 119.5° | 120.1° |
| C11 | C12 | N13 | 118.0° | 120.0° |
| C12 | C11 | H2 | 119.5° | 120.1° |
| C12 | N13 | C14 | 118.1° | 120.0° |
| C12 | N13 | H3 | 120.9° | 119.9° |
| O15 | C14 | N13 | 120.4° | 120.0° |
| O15 | C14 | C16 | 114.2° | 120.0° |
| N13 | C14 | C16 | 125.4° | 120.0° |
| C14 | N13 | H3 | 121.0° | 120.0° |
| C14 | C16 | C27 | 116.8° | 120.0° |
| C14 | C16 | C17 | 124.1° | 120.0° |
| C27 | C16 | C17 | 119.1° | 120.0° |
| C16 | C27 | C26 | 121.0° | 120.0° |
| C16 | C27 | H11 | 119.5° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H1 | 120.0° | 120.1° |
| C27 | C26 | C19 | 120.6° | 120.1° |
| C26 | C27 | H11 | 119.5° | 120.1° |
| C27 | C26 | H12 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.1° |
| C18 | C17 | H1 | 120.0° | 120.0° |
| C17 | C18 | H13 | 119.7° | 120.0° |
| C26 | C19 | C18 | 118.7° | 120.0° |
| C26 | C19 | C20 | 118.4° | 120.0° |
| C19 | C26 | H12 | 119.7° | 120.0° |
| C18 | C19 | C20 | 122.9° | 120.0° |
| C19 | C18 | H13 | 119.7° | 120.0° |
| C19 | C20 | C21 | 118.6° | 120.1° |
| C19 | C20 | C25 | 121.2° | 120.1° |
| C21 | C20 | C25 | 120.2° | 119.7° |
| C20 | C21 | C22 | 120.5° | 119.9° |
| C20 | C21 | H18 | 119.8° | 120.1° |
| C20 | C25 | C24 | 119.6° | 119.9° |
| C20 | C25 | H14 | 120.2° | 120.1° |
| C21 | C22 | C23 | 118.6° | 120.1° |
| C21 | C22 | H17 | 120.7° | 120.0° |
| C22 | C21 | H18 | 119.7° | 120.1° |
| C25 | C24 | C23 | 119.5° | 120.1° |
| C24 | C25 | H14 | 120.2° | 120.1° |
| C25 | C24 | H15 | 120.2° | 119.9° |
| C22 | C23 | C24 | 121.7° | 120.2° |
| C22 | C23 | H16 | 119.2° | 119.9° |
| C23 | C22 | H17 | 120.7° | 119.9° |
| C23 | C24 | H15 | 120.2° | 119.9° |
| C24 | C23 | H16 | 119.2° | 119.9° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H7 | 180.0° | 179.7° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C05 | C04 | C03 | C12 | 0.7° | 0.6° |
| C04 | C05 | C06 | C07 | 177.6° | 180.0° |
| C04 | C05 | C06 | C11 | 1.4° | 0.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.3° |
| C04 | C03 | O02 | C01 | 105.5° | 0.0° |
| C04 | C03 | O02 | C12 | 179.2° | 179.4° |
| C04 | C03 | C12 | C11 | 0.9° | 0.6° |
| C04 | C03 | C12 | N13 | 178.9° | 179.7° |
| C03 | C04 | C05 | H6 | 179.5° | 179.7° |
| C05 | C06 | C07 | N09 | 34.3° | 0.0° |
| C05 | C06 | C07 | C11 | 176.1° | 180.0° |
| C05 | C06 | C07 | O08 | 148.6° | 180.0° |
| C05 | C06 | C11 | C12 | 1.2° | 0.0° |
| C05 | C06 | C11 | H2 | 178.8° | 179.9° |
| C06 | C05 | C04 | H7 | 179.5° | 179.9° |
| C01 | O02 | C03 | C12 | 73.7° | 179.5° |
| O02 | C01 | H8 | H9 | 120.0° | 120.1° |
| O02 | C01 | H8 | H10 | 120.0° | 120.0° |
| O02 | C01 | H9 | H10 | 120.0° | 120.0° |
| O02 | C03 | C12 | C11 | 179.9° | 180.0° |
| O02 | C03 | C12 | N13 | 1.9° | 0.3° |
| O02 | C03 | C04 | H7 | 0.1° | 0.3° |
| C03 | O02 | C01 | H8 | 180.0° | 180.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| C03 | O02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C12 | C11 | C06 | 0.1° | 0.3° |
| C03 | C12 | C11 | N13 | 178.1° | 179.7° |
| C03 | C12 | N13 | C14 | 81.4° | 145.0° |
| C03 | C12 | C11 | H2 | 179.9° | 179.6° |
| C03 | C12 | N13 | H3 | 98.6° | 35.0° |
| C12 | C03 | C04 | H7 | 179.3° | 179.8° |
| O10 | N09 | C07 | H4 | 180.0° | 180.0° |
| O10 | N09 | C07 | C06 | 178.5° | 180.0° |
| O10 | N09 | C07 | O08 | 4.5° | 0.0° |
| N09 | C07 | C06 | O08 | 177.1° | 180.0° |
| N09 | C07 | C06 | C11 | 141.9° | 180.0° |
| C07 | N09 | O10 | H5 | 2.1° | 180.0° |
| C07 | C06 | C11 | C12 | 177.3° | 180.0° |
| C07 | C06 | C11 | H2 | 2.6° | 0.1° |
| C06 | C07 | N09 | H4 | 1.5° | 0.0° |
| C07 | C06 | C05 | H6 | 2.4° | 0.0° |
| C11 | C06 | C07 | O08 | 35.2° | 0.0° |
| C06 | C11 | C12 | H2 | 180.0° | 179.9° |
| C06 | C11 | C12 | N13 | 178.1° | 180.0° |
| C11 | C06 | C05 | H6 | 178.5° | 180.0° |
| O08 | C07 | N09 | H4 | 175.5° | 180.0° |
| C11 | C12 | N13 | C14 | 96.6° | 34.6° |
| C11 | C12 | N13 | H3 | 83.4° | 145.3° |
| C12 | N13 | C14 | O15 | 19.6° | 4.4° |
| C12 | N13 | C14 | H3 | 180.0° | 179.9° |
| C12 | N13 | C14 | C16 | 159.2° | 175.5° |
| N13 | C12 | C11 | H2 | 2.0° | 0.0° |
| O15 | C14 | N13 | C16 | 178.8° | 179.9° |
| O15 | C14 | C16 | C27 | 49.3° | 0.1° |
| O15 | C14 | C16 | C17 | 128.7° | 180.0° |
| O15 | C14 | N13 | H3 | 160.4° | 175.5° |
| N13 | C14 | C16 | C27 | 129.5° | 180.0° |
| N13 | C14 | C16 | C17 | 52.5° | 0.1° |
| C14 | C16 | C27 | C17 | 178.1° | 180.0° |
| C14 | C16 | C27 | C26 | 179.0° | 180.0° |
| C14 | C16 | C17 | C18 | 179.1° | 180.0° |
| C14 | C16 | C17 | H1 | 0.9° | 0.3° |
| C16 | C14 | N13 | H3 | 20.8° | 4.6° |
| C14 | C16 | C27 | H11 | 1.0° | 0.0° |
| C16 | C27 | C26 | H11 | 180.0° | 180.0° |
| C27 | C16 | C17 | C18 | 1.2° | 0.0° |
| C16 | C27 | C26 | C19 | 0.4° | 0.0° |
| C27 | C16 | C17 | H1 | 178.8° | 179.7° |
| C16 | C27 | C26 | H12 | 179.6° | 180.0° |
| C17 | C16 | C27 | C26 | 0.9° | 0.0° |
| C16 | C17 | C18 | H1 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C17 | C16 | C27 | H11 | 179.1° | 180.0° |
| C16 | C17 | C18 | H13 | 179.1° | 179.7° |
| C27 | C26 | C19 | H12 | 180.0° | 179.9° |
| C27 | C26 | C19 | C18 | 0.1° | 0.0° |
| C27 | C26 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C19 | C26 | 0.4° | 0.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C26 | C19 | C18 | C20 | 179.8° | 179.9° |
| C26 | C19 | C20 | C21 | 0.1° | 180.0° |
| C26 | C19 | C20 | C25 | 179.9° | 0.3° |
| C19 | C26 | C27 | H11 | 179.6° | 180.0° |
| C26 | C19 | C18 | H13 | 179.6° | 179.7° |
| C18 | C19 | C20 | C21 | 179.7° | 0.0° |
| C18 | C19 | C20 | C25 | 0.3° | 179.7° |
| C19 | C18 | C17 | H1 | 179.1° | 179.7° |
| C18 | C19 | C26 | H12 | 179.9° | 179.9° |
| C19 | C20 | C21 | C25 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| C19 | C20 | C25 | C24 | 180.0° | 180.0° |
| C20 | C19 | C26 | H12 | 0.1° | 0.0° |
| C20 | C19 | C18 | H13 | 0.2° | 0.4° |
| C19 | C20 | C25 | H14 | 0.0° | 0.1° |
| C19 | C20 | C21 | H18 | 0.2° | 0.0° |
| C20 | C21 | C22 | H18 | 180.0° | 179.8° |
| C21 | C20 | C25 | C24 | 0.1° | 0.3° |
| C20 | C21 | C22 | C23 | 0.2° | 0.6° |
| C21 | C20 | C25 | H14 | 179.9° | 179.8° |
| C20 | C21 | C22 | H17 | 179.8° | 179.7° |
| C25 | C20 | C21 | C22 | 0.2° | 0.6° |
| C20 | C25 | C24 | H14 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.0° | 0.0° |
| C20 | C25 | C24 | H15 | 179.9° | 180.0° |
| C25 | C20 | C21 | H18 | 179.8° | 179.7° |
| C21 | C22 | C23 | H17 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C21 | C22 | C23 | H16 | 179.9° | 179.8° |
| C25 | C24 | C23 | C22 | 0.0° | 0.1° |
| C25 | C24 | C23 | H15 | 180.0° | 180.0° |
| C25 | C24 | C23 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C22 | C23 | C24 | H15 | 179.9° | 180.0° |
| C23 | C22 | C21 | H18 | 179.8° | 179.7° |
| C23 | C24 | C25 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | H17 | 179.9° | 180.0° |
| H1 | C17 | C18 | H13 | 0.9° | 0.0° |
| H4 | N09 | O10 | H5 | 178.0° | 0.0° |
| H6 | C05 | C04 | H7 | 0.5° | 0.1° |
| H8 | C01 | H9 | H10 | 120.0° | 119.9° |
| H11 | C27 | C26 | H12 | 0.4° | 0.0° |
| H14 | C25 | C24 | H15 | 0.1° | 0.1° |
| H15 | C24 | C23 | H16 | 0.1° | 0.1° |
| H16 | C23 | C22 | H17 | 0.1° | 0.1° |
| H17 | C22 | C21 | H18 | 0.2° | 0.0° |
