QGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.44Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C22 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | N26 | doub | 1.34Å | 1.40Å | Aromatic |
| C25 | C19 | sing | 1.42Å | 1.41Å | Aromatic |
| C02 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.44Å | Aromatic |
| C20 | BR21 | sing | 1.89Å | 1.93Å | |
| N26 | C27 | sing | 1.32Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N18 | doub | 1.34Å | 1.41Å | Aromatic |
| C27 | N10 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C17 | doub | 1.42Å | 1.47Å | Aromatic |
| C09 | N10 | sing | 1.40Å | 1.44Å | |
| C09 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O06 | sing | 1.36Å | 1.38Å | |
| N10 | C11 | sing | 1.36Å | 1.44Å | Aromatic |
| C17 | C13 | sing | 1.47Å | 1.46Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.49Å | |
| C11 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.40Å | |
| C13 | C14 | sing | 1.46Å | 1.49Å | |
| C14 | N15 | sing | 1.35Å | 1.41Å | |
| C14 | O16 | doub | 1.22Å | 1.24Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| O06 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 119.3° | 121.0° |
| C23 | C24 | C25 | 123.0° | 119.8° |
| C24 | C23 | H10 | 120.3° | 119.5° |
| C23 | C24 | H11 | 118.5° | 120.1° |
| C23 | C22 | C20 | 117.3° | 120.9° |
| C23 | C22 | H9 | 121.3° | 119.5° |
| C22 | C23 | H10 | 120.3° | 119.5° |
| C24 | C25 | N26 | 122.2° | 120.8° |
| C24 | C25 | C19 | 118.5° | 119.2° |
| C25 | C24 | H11 | 118.5° | 120.1° |
| C01 | C02 | C03 | 121.5° | 120.0° |
| C01 | C02 | C09 | 122.0° | 119.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C22 | C20 | C19 | 125.0° | 119.7° |
| C22 | C20 | BR21 | 116.1° | 120.1° |
| C20 | C22 | H9 | 121.4° | 119.6° |
| C02 | C03 | C04 | 121.5° | 120.1° |
| C03 | C02 | C09 | 116.5° | 120.1° |
| C02 | C03 | H4 | 119.2° | 119.9° |
| C03 | C04 | C05 | 119.9° | 120.1° |
| C04 | C03 | H4 | 119.2° | 120.0° |
| C03 | C04 | H5 | 120.1° | 119.9° |
| N26 | C25 | C19 | 119.3° | 120.0° |
| C25 | N26 | C27 | 118.4° | 119.9° |
| C25 | C19 | C20 | 116.9° | 119.4° |
| C25 | C19 | N18 | 122.2° | 119.8° |
| C02 | C09 | N10 | 117.7° | 120.1° |
| C02 | C09 | C07 | 123.0° | 119.9° |
| C19 | C20 | BR21 | 118.9° | 120.2° |
| C20 | C19 | N18 | 120.9° | 120.8° |
| N26 | C27 | N10 | 131.0° | 132.4° |
| N26 | C27 | C17 | 122.0° | 119.9° |
| C04 | C05 | C07 | 121.1° | 119.9° |
| C04 | C05 | O06 | 122.6° | 120.0° |
| C05 | C04 | H5 | 120.1° | 120.0° |
| C19 | N18 | C17 | 119.0° | 119.6° |
| N10 | C27 | C17 | 107.0° | 107.7° |
| C27 | N10 | C09 | 123.1° | 124.8° |
| C27 | N10 | C11 | 109.5° | 110.5° |
| C27 | C17 | N18 | 119.2° | 120.7° |
| C27 | C17 | C13 | 107.8° | 106.0° |
| N10 | C09 | C07 | 119.2° | 120.0° |
| C09 | N10 | C11 | 127.4° | 124.7° |
| C09 | C07 | C05 | 118.0° | 119.9° |
| C09 | C07 | C08 | 121.2° | 120.1° |
| N18 | C17 | C13 | 133.1° | 133.3° |
| C07 | C05 | O06 | 116.4° | 120.0° |
| C05 | C07 | C08 | 120.8° | 120.0° |
| C05 | O06 | H16 | 109.5° | 114.0° |
| N10 | C11 | C13 | 108.6° | 109.4° |
| N10 | C11 | N12 | 122.0° | 125.3° |
| C17 | C13 | C11 | 107.1° | 106.3° |
| C17 | C13 | C14 | 128.3° | 126.9° |
| C07 | C08 | H6 | 109.5° | 109.5° |
| C07 | C08 | H7 | 109.5° | 109.5° |
| C07 | C08 | H8 | 109.5° | 109.5° |
| C13 | C11 | N12 | 129.4° | 125.3° |
| C11 | C13 | C14 | 124.6° | 126.8° |
| C11 | N12 | H12 | 109.5° | 120.0° |
| C11 | N12 | H13 | 109.5° | 120.0° |
| C13 | C14 | N15 | 121.0° | 120.0° |
| C13 | C14 | O16 | 121.8° | 120.0° |
| N15 | C14 | O16 | 117.1° | 120.0° |
| C14 | N15 | H14 | 120.0° | 120.0° |
| C14 | N15 | H15 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H6 | C08 | H8 | 109.4° | 109.4° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H12 | N12 | H13 | 109.4° | 120.0° |
| H14 | N15 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H10 | 180.0° | 179.9° |
| C23 | C24 | C25 | H11 | 180.0° | 179.9° |
| C24 | C23 | C22 | C20 | 0.1° | 0.0° |
| C23 | C24 | C25 | N26 | 179.8° | 179.7° |
| C23 | C24 | C25 | C19 | 0.2° | 0.2° |
| C24 | C23 | C22 | H9 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.1° |
| C23 | C22 | C20 | H9 | 180.0° | 180.0° |
| C23 | C22 | C20 | C19 | 0.5° | 0.0° |
| C23 | C22 | C20 | BR21 | 179.9° | 180.0° |
| C22 | C23 | C24 | H11 | 179.5° | 180.0° |
| C24 | C25 | N26 | C19 | 179.6° | 179.5° |
| C24 | C25 | C19 | C20 | 0.4° | 0.2° |
| C24 | C25 | N26 | C27 | 179.8° | 180.0° |
| C24 | C25 | C19 | N18 | 179.5° | 179.9° |
| C25 | C24 | C23 | H10 | 179.6° | 180.0° |
| C01 | C02 | C03 | C09 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C09 | N10 | 1.3° | 0.0° |
| C01 | C02 | C09 | C07 | 179.4° | 179.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.5° | 0.0° |
| C22 | C20 | C19 | C25 | 0.8° | 0.1° |
| C22 | C20 | C19 | BR21 | 179.3° | 180.0° |
| C22 | C20 | C19 | N18 | 179.9° | 180.0° |
| C20 | C22 | C23 | H10 | 179.9° | 179.9° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C09 | N10 | 178.7° | 179.7° |
| C03 | C02 | C09 | C07 | 0.6° | 0.6° |
| C03 | C02 | C01 | H1 | 90.0° | 89.7° |
| C03 | C02 | C01 | H2 | 150.0° | 30.3° |
| C03 | C02 | C01 | H3 | 30.0° | 150.2° |
| C02 | C03 | C04 | H5 | 179.8° | 180.0° |
| C04 | C03 | C02 | C09 | 0.5° | 0.3° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 0.1° | 0.1° |
| C03 | C04 | C05 | O06 | 179.4° | 180.0° |
| N26 | C25 | C19 | C20 | 179.2° | 179.7° |
| N26 | C25 | C19 | N18 | 0.1° | 0.4° |
| C25 | N26 | C27 | N10 | 179.9° | 180.0° |
| C25 | N26 | C27 | C17 | 0.4° | 0.4° |
| N26 | C25 | C24 | H11 | 0.2° | 0.4° |
| C25 | C19 | C20 | N18 | 179.1° | 179.9° |
| C25 | C19 | C20 | BR21 | 179.9° | 179.9° |
| C19 | C25 | N26 | C27 | 0.2° | 0.5° |
| C25 | C19 | N18 | C17 | 0.2° | 0.1° |
| C19 | C25 | C24 | H11 | 179.8° | 179.9° |
| C02 | C09 | N10 | C27 | 89.7° | 89.9° |
| C02 | C09 | N10 | C07 | 178.2° | 179.7° |
| C02 | C09 | C07 | C05 | 0.4° | 0.6° |
| C02 | C09 | N10 | C11 | 90.4° | 90.5° |
| C02 | C09 | C07 | C08 | 179.4° | 179.7° |
| C09 | C02 | C01 | H1 | 90.0° | 90.0° |
| C09 | C02 | C01 | H2 | 30.0° | 150.0° |
| C09 | C02 | C01 | H3 | 150.0° | 30.1° |
| C09 | C02 | C03 | H4 | 179.5° | 179.7° |
| C20 | C19 | N18 | C17 | 179.2° | 180.0° |
| C19 | C20 | C22 | H9 | 179.5° | 180.0° |
| BR21 | C20 | C19 | N18 | 0.8° | 0.0° |
| BR21 | C20 | C22 | H9 | 0.1° | 0.0° |
| N26 | C27 | N10 | C17 | 179.7° | 179.7° |
| N26 | C27 | N10 | C09 | 0.2° | 0.3° |
| N26 | C27 | C17 | N18 | 0.3° | 0.1° |
| N26 | C27 | N10 | C11 | 179.9° | 180.0° |
| N26 | C27 | C17 | C13 | 180.0° | 179.9° |
| C04 | C05 | C07 | C09 | 0.0° | 0.3° |
| C04 | C05 | C07 | O06 | 179.4° | 179.9° |
| C04 | C05 | C07 | C08 | 179.8° | 180.0° |
| C05 | C04 | C03 | H4 | 179.8° | 180.0° |
| C04 | C05 | O06 | H16 | 180.0° | 90.0° |
| C19 | N18 | C17 | C27 | 0.0° | 0.0° |
| C19 | N18 | C17 | C13 | 179.6° | 180.0° |
| C27 | N10 | C09 | C11 | 179.9° | 179.6° |
| C27 | N10 | C09 | C07 | 88.5° | 89.8° |
| N10 | C27 | C17 | N18 | 179.9° | 179.8° |
| N10 | C27 | C17 | C13 | 0.2° | 0.2° |
| C27 | N10 | C11 | C13 | 0.1° | 0.4° |
| C27 | N10 | C11 | N12 | 179.7° | 179.9° |
| C17 | C27 | N10 | C09 | 179.9° | 180.0° |
| C27 | C17 | N18 | C13 | 179.6° | 180.0° |
| C17 | C27 | N10 | C11 | 0.2° | 0.3° |
| C27 | C17 | C13 | C11 | 0.2° | 0.0° |
| C27 | C17 | C13 | C14 | 179.6° | 180.0° |
| N10 | C09 | C07 | C05 | 178.5° | 179.7° |
| N10 | C09 | C07 | C08 | 1.3° | 0.0° |
| C09 | N10 | C11 | C13 | 180.0° | 180.0° |
| C09 | N10 | C11 | N12 | 0.2° | 0.2° |
| C09 | C07 | C05 | C08 | 179.8° | 179.7° |
| C09 | C07 | C05 | O06 | 179.4° | 179.7° |
| C07 | C09 | N10 | C11 | 91.4° | 89.8° |
| C09 | C07 | C08 | H6 | 90.1° | 89.7° |
| C09 | C07 | C08 | H7 | 149.9° | 30.3° |
| C09 | C07 | C08 | H8 | 29.9° | 150.3° |
| N18 | C17 | C13 | C11 | 179.8° | 180.0° |
| N18 | C17 | C13 | C14 | 0.8° | 0.0° |
| C07 | C05 | C04 | H5 | 179.9° | 180.0° |
| C05 | C07 | C08 | H6 | 90.1° | 90.0° |
| C05 | C07 | C08 | H7 | 29.9° | 150.0° |
| C05 | C07 | C08 | H8 | 149.9° | 30.0° |
| C07 | C05 | O06 | H16 | 0.6° | 90.1° |
| O06 | C05 | C07 | C08 | 0.8° | 0.1° |
| O06 | C05 | C04 | H5 | 0.5° | 0.0° |
| N10 | C11 | C13 | C17 | 0.0° | 0.2° |
| N10 | C11 | C13 | N12 | 179.8° | 179.8° |
| N10 | C11 | C13 | C14 | 179.5° | 179.8° |
| N10 | C11 | N12 | H12 | 180.0° | 179.7° |
| N10 | C11 | N12 | H13 | 60.0° | 0.3° |
| C17 | C13 | C11 | C14 | 179.4° | 180.0° |
| C17 | C13 | C11 | N12 | 179.9° | 180.0° |
| C17 | C13 | C14 | N15 | 0.5° | 90.0° |
| C17 | C13 | C14 | O16 | 178.2° | 90.3° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C07 | C08 | H6 | H8 | 120.0° | 120.0° |
| C07 | C08 | H7 | H8 | 120.0° | 120.0° |
| C11 | C13 | C14 | N15 | 179.9° | 90.0° |
| C11 | C13 | C14 | O16 | 1.1° | 89.8° |
| C13 | C11 | N12 | H12 | 0.2° | 0.0° |
| C13 | C11 | N12 | H13 | 120.2° | 180.0° |
| N12 | C11 | C13 | C14 | 0.7° | 0.0° |
| C11 | N12 | H12 | H13 | 120.0° | 180.0° |
| C13 | C14 | N15 | O16 | 178.8° | 179.8° |
| C13 | C14 | N15 | H14 | 178.8° | 179.8° |
| C13 | C14 | N15 | H15 | 1.2° | 0.3° |
| C14 | N15 | H14 | H15 | 180.0° | 180.0° |
| O16 | C14 | N15 | H14 | 0.0° | 0.0° |
| O16 | C14 | N15 | H15 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 0.2° | 0.0° |
| H6 | C08 | H7 | H8 | 119.9° | 119.9° |
| H9 | C22 | C23 | H10 | 0.1° | 0.1° |
| H10 | C23 | C24 | H11 | 0.4° | 0.1° |
