5QQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C07 | doub | 1.31Å | 1.35Å | Aromatic |
| N08 | C09 | sing | 1.34Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.38Å | Aromatic |
| C09 | N26 | sing | 1.38Å | 1.34Å | Aromatic |
| N10 | N11 | sing | 1.29Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.39Å | |
| C06 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| N26 | N27 | sing | 1.40Å | 1.38Å | Aromatic |
| N26 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.34Å | |
| C02 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N20 | C19 | doub | 1.34Å | 1.38Å | Aromatic |
| N20 | C21 | sing | 1.31Å | 1.35Å | Aromatic |
| C19 | C24 | sing | 1.42Å | 1.38Å | Aromatic |
| C16 | C13 | sing | 1.51Å | 1.51Å | |
| C16 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | F14 | sing | 1.40Å | 1.33Å | |
| C13 | F15 | sing | 1.40Å | 1.34Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C23 | doub | 1.41Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.37Å | 1.39Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N08 | C09 | 119.4° | 120.8° |
| N08 | C07 | C06 | 119.6° | 120.8° |
| N08 | C07 | H7 | 120.2° | 119.6° |
| N08 | C09 | N10 | 131.0° | 133.5° |
| N08 | C09 | N26 | 120.8° | 119.9° |
| C07 | C06 | C05 | 120.7° | 120.1° |
| C07 | C06 | N27 | 120.3° | 119.8° |
| C06 | C07 | H7 | 120.2° | 119.6° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C04 | C03 | C02 | 119.9° | 120.0° |
| C04 | C03 | H5 | 120.1° | 120.0° |
| C03 | C04 | H6 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.6° | 120.1° |
| C04 | C05 | C28 | 120.1° | 119.8° |
| C05 | C04 | H6 | 120.0° | 120.0° |
| N10 | C09 | N26 | 108.2° | 106.6° |
| C09 | N10 | N11 | 107.3° | 109.6° |
| C09 | N26 | N27 | 121.0° | 119.8° |
| C09 | N26 | C12 | 107.9° | 106.1° |
| N10 | N11 | C12 | 108.3° | 110.3° |
| C03 | C02 | F01 | 119.9° | 119.9° |
| C03 | C02 | C29 | 120.0° | 120.2° |
| C02 | C03 | H5 | 120.1° | 120.0° |
| C05 | C06 | N27 | 119.0° | 120.1° |
| C06 | C05 | C28 | 119.3° | 120.1° |
| C06 | N27 | N26 | 118.9° | 118.9° |
| C05 | C28 | C29 | 119.8° | 119.9° |
| C05 | C28 | H4 | 120.1° | 120.0° |
| N27 | N26 | C12 | 131.1° | 134.1° |
| N26 | C12 | N11 | 108.3° | 107.5° |
| N26 | C12 | C13 | 124.5° | 126.2° |
| N11 | C12 | C13 | 127.2° | 126.3° |
| F01 | C02 | C29 | 120.1° | 119.9° |
| C02 | C29 | C28 | 120.1° | 120.1° |
| C02 | C29 | H11 | 120.0° | 120.0° |
| C29 | C28 | H4 | 120.1° | 120.1° |
| C28 | C29 | H11 | 119.9° | 119.9° |
| C12 | C13 | C16 | 111.7° | 109.4° |
| C12 | C13 | F14 | 108.2° | 109.5° |
| C12 | C13 | F15 | 109.3° | 109.5° |
| C17 | C18 | C19 | 119.1° | 119.8° |
| C18 | C17 | C16 | 120.5° | 121.1° |
| C18 | C17 | H1 | 119.8° | 119.5° |
| C17 | C18 | H8 | 120.5° | 120.1° |
| C18 | C19 | N20 | 119.5° | 121.1° |
| C18 | C19 | C24 | 120.5° | 119.1° |
| C19 | C18 | H8 | 120.5° | 120.1° |
| C17 | C16 | C13 | 119.5° | 119.6° |
| C17 | C16 | C25 | 120.6° | 120.9° |
| C16 | C17 | H1 | 119.8° | 119.4° |
| C19 | N20 | C21 | 121.3° | 121.3° |
| N20 | C19 | C24 | 120.0° | 119.8° |
| N20 | C21 | C22 | 120.6° | 121.8° |
| N20 | C21 | H2 | 119.7° | 119.1° |
| C19 | C24 | C25 | 120.0° | 119.6° |
| C19 | C24 | C23 | 120.1° | 119.0° |
| C13 | C16 | C25 | 119.8° | 119.6° |
| C16 | C13 | F14 | 107.6° | 109.5° |
| C16 | C13 | F15 | 109.8° | 109.5° |
| C16 | C25 | C24 | 119.3° | 119.6° |
| C16 | C25 | H10 | 120.3° | 120.2° |
| F14 | C13 | F15 | 110.2° | 109.5° |
| C21 | C22 | C23 | 120.0° | 119.9° |
| C22 | C21 | H2 | 119.7° | 119.1° |
| C21 | C22 | H3 | 120.0° | 120.1° |
| C25 | C24 | C23 | 119.9° | 121.4° |
| C24 | C25 | H10 | 120.4° | 120.2° |
| C24 | C23 | C22 | 118.1° | 118.1° |
| C24 | C23 | H9 | 121.0° | 120.9° |
| C23 | C22 | H3 | 120.0° | 120.0° |
| C22 | C23 | H9 | 120.9° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C07 | N08 | C09 | N10 | 179.6° | 180.0° |
| C07 | N08 | C09 | N26 | 0.8° | 0.0° |
| N08 | C07 | C06 | C05 | 179.9° | 180.0° |
| N08 | C07 | C06 | N27 | 0.4° | 0.3° |
| C09 | N08 | C07 | C06 | 0.7° | 0.0° |
| N08 | C09 | N10 | N26 | 178.9° | 180.0° |
| N08 | C09 | N10 | N11 | 179.2° | 180.0° |
| N08 | C09 | N26 | N27 | 0.8° | 0.3° |
| N08 | C09 | N26 | C12 | 178.9° | 180.0° |
| C09 | N08 | C07 | H7 | 179.3° | 180.0° |
| C07 | C06 | C05 | C04 | 8.3° | 0.2° |
| C07 | C06 | C05 | N27 | 179.5° | 179.7° |
| C07 | C06 | C05 | C28 | 171.9° | 179.7° |
| C07 | C06 | N27 | N26 | 0.4° | 0.5° |
| C03 | C04 | C05 | H6 | 180.0° | 179.2° |
| C04 | C03 | C02 | H5 | 180.0° | 179.5° |
| C03 | C04 | C05 | C06 | 179.4° | 179.4° |
| C03 | C04 | C05 | C28 | 0.4° | 0.5° |
| C04 | C03 | C02 | F01 | 179.7° | 179.4° |
| C04 | C03 | C02 | C29 | 0.2° | 0.5° |
| C05 | C04 | C03 | C02 | 0.6° | 0.8° |
| C04 | C05 | C06 | C28 | 179.8° | 179.9° |
| C04 | C05 | C06 | N27 | 171.2° | 180.0° |
| C04 | C05 | C28 | C29 | 0.1° | 0.1° |
| C04 | C05 | C28 | H4 | 180.0° | 179.7° |
| C05 | C04 | C03 | H5 | 179.4° | 179.7° |
| N10 | C09 | N26 | N27 | 179.8° | 179.7° |
| N10 | C09 | N26 | C12 | 0.1° | 0.0° |
| C09 | N10 | N11 | C12 | 0.6° | 0.0° |
| N26 | C09 | N10 | N11 | 0.3° | 0.0° |
| C09 | N26 | N27 | C06 | 0.6° | 0.5° |
| C09 | N26 | N27 | C12 | 179.6° | 179.6° |
| C09 | N26 | C12 | N11 | 0.5° | 0.0° |
| C09 | N26 | C12 | C13 | 179.2° | 180.0° |
| N10 | N11 | C12 | N26 | 0.7° | 0.0° |
| N10 | N11 | C12 | C13 | 179.3° | 180.0° |
| C03 | C02 | F01 | C29 | 179.9° | 179.9° |
| C03 | C02 | C29 | C28 | 0.3° | 0.1° |
| C02 | C03 | C04 | H6 | 179.4° | 180.0° |
| C03 | C02 | C29 | H11 | 179.7° | 180.0° |
| C05 | C06 | N27 | N26 | 179.9° | 179.8° |
| C06 | C05 | C28 | C29 | 179.9° | 180.0° |
| C06 | C05 | C28 | H4 | 0.1° | 0.3° |
| C06 | C05 | C04 | H6 | 0.7° | 0.2° |
| C05 | C06 | C07 | H7 | 0.0° | 0.0° |
| N27 | C06 | C05 | C28 | 8.6° | 0.0° |
| C06 | N27 | N26 | C12 | 179.1° | 179.8° |
| N27 | C06 | C07 | H7 | 179.5° | 179.7° |
| C05 | C28 | C29 | C02 | 0.4° | 0.4° |
| C05 | C28 | C29 | H4 | 180.0° | 179.7° |
| C28 | C05 | C04 | H6 | 179.5° | 179.7° |
| C05 | C28 | C29 | H11 | 179.6° | 179.7° |
| N27 | N26 | C12 | N11 | 179.9° | 179.7° |
| N27 | N26 | C12 | C13 | 1.1° | 0.4° |
| N26 | C12 | N11 | C13 | 178.7° | 180.0° |
| N26 | C12 | C13 | C16 | 75.3° | 180.0° |
| N26 | C12 | C13 | F14 | 166.4° | 60.0° |
| N26 | C12 | C13 | F15 | 46.4° | 60.0° |
| N11 | C12 | C13 | C16 | 106.2° | 0.0° |
| N11 | C12 | C13 | F14 | 12.1° | 120.0° |
| N11 | C12 | C13 | F15 | 132.1° | 120.0° |
| F01 | C02 | C29 | C28 | 179.8° | 180.0° |
| F01 | C02 | C03 | H5 | 0.3° | 0.1° |
| F01 | C02 | C29 | H11 | 0.2° | 0.0° |
| C02 | C29 | C28 | H11 | 180.0° | 179.9° |
| C02 | C29 | C28 | H4 | 179.6° | 180.0° |
| C29 | C02 | C03 | H5 | 179.8° | 180.0° |
| C12 | C13 | C16 | C17 | 68.1° | 90.0° |
| C12 | C13 | C16 | F14 | 118.6° | 120.0° |
| C12 | C13 | C16 | F15 | 121.5° | 120.0° |
| C12 | C13 | C16 | C25 | 112.7° | 90.0° |
| C12 | C13 | F14 | F15 | 119.4° | 120.0° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | H1 | 180.0° | 179.8° |
| C17 | C18 | C19 | N20 | 179.8° | 180.0° |
| C17 | C18 | C19 | C24 | 0.8° | 0.0° |
| C18 | C17 | C16 | C13 | 179.3° | 179.7° |
| C18 | C17 | C16 | C25 | 0.0° | 0.3° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C19 | N20 | C24 | 179.0° | 179.9° |
| C18 | C19 | N20 | C21 | 179.6° | 179.9° |
| C18 | C19 | C24 | C25 | 1.0° | 0.3° |
| C18 | C19 | C24 | C23 | 179.4° | 179.9° |
| C19 | C18 | C17 | H1 | 179.7° | 179.7° |
| C17 | C16 | C13 | C25 | 179.3° | 180.0° |
| C17 | C16 | C13 | F14 | 50.6° | 150.0° |
| C17 | C16 | C13 | F15 | 170.5° | 30.0° |
| C17 | C16 | C25 | C24 | 0.2° | 0.6° |
| C16 | C17 | C18 | H8 | 179.6° | 180.0° |
| C17 | C16 | C25 | H10 | 179.9° | 180.0° |
| C19 | N20 | C21 | C22 | 0.2° | 0.0° |
| N20 | C19 | C24 | C25 | 179.9° | 179.7° |
| N20 | C19 | C24 | C23 | 0.5° | 0.0° |
| C19 | N20 | C21 | H2 | 179.8° | 180.0° |
| N20 | C19 | C18 | H8 | 0.2° | 0.1° |
| C21 | N20 | C19 | C24 | 0.6° | 0.0° |
| N20 | C21 | C22 | H2 | 180.0° | 180.0° |
| N20 | C21 | C22 | C23 | 0.3° | 0.0° |
| N20 | C21 | C22 | H3 | 179.7° | 180.0° |
| C19 | C24 | C25 | C16 | 0.6° | 0.6° |
| C19 | C24 | C25 | C23 | 179.6° | 179.6° |
| C19 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C19 | C18 | H8 | 179.2° | 180.0° |
| C19 | C24 | C23 | H9 | 180.0° | 180.0° |
| C19 | C24 | C25 | H10 | 179.4° | 180.0° |
| C16 | C13 | F14 | F15 | 119.7° | 120.1° |
| C13 | C16 | C25 | C24 | 179.4° | 179.4° |
| C13 | C16 | C17 | H1 | 0.7° | 0.1° |
| C13 | C16 | C25 | H10 | 0.6° | 0.0° |
| C25 | C16 | C13 | F14 | 128.7° | 30.0° |
| C25 | C16 | C13 | F15 | 8.8° | 150.0° |
| C16 | C25 | C24 | H10 | 180.0° | 179.4° |
| C16 | C25 | C24 | C23 | 179.8° | 179.8° |
| C25 | C16 | C17 | H1 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | H9 | 179.6° | 180.0° |
| C25 | C24 | C23 | C22 | 179.6° | 179.7° |
| C25 | C24 | C23 | H9 | 0.4° | 0.4° |
| C24 | C23 | C22 | H9 | 180.0° | 179.9° |
| C24 | C23 | C22 | H3 | 179.6° | 180.0° |
| C23 | C24 | C25 | H10 | 0.2° | 0.4° |
| C23 | C22 | C21 | H2 | 179.7° | 180.0° |
| H1 | C17 | C18 | H8 | 0.3° | 0.2° |
| H2 | C21 | C22 | H3 | 0.3° | 0.0° |
| H3 | C22 | C23 | H9 | 0.4° | 0.0° |
| H4 | C28 | C29 | H11 | 0.4° | 0.0° |
| H5 | C03 | C04 | H6 | 0.6° | 0.5° |
