6Q8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | S07 | doub | 1.42Å | 1.44Å | |
| O08 | S07 | doub | 1.42Å | 1.44Å | |
| S07 | N10 | sing | 1.66Å | 1.64Å | |
| S07 | C06 | sing | 1.76Å | 1.77Å | |
| N10 | C11 | sing | 1.40Å | 1.43Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C06 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C05 | C20 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.38Å | 1.34Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.38Å | Aromatic |
| C18 | C14 | sing | 1.47Å | 1.38Å | Aromatic |
| C04 | C21 | sing | 1.47Å | 1.50Å | |
| N17 | N16 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.21Å | |
| C21 | N23 | sing | 1.35Å | 1.41Å | |
| N16 | C15 | sing | 1.34Å | 1.35Å | Aromatic |
| N23 | C24 | sing | 1.40Å | 1.41Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | F | sing | 1.35Å | 1.35Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | 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 | |
| N03 | H11 | sing | 0.97Å | 1.00Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | S07 | O08 | 103.4° | 123.2° |
| O09 | S07 | N10 | 110.4° | 106.4° |
| O09 | S07 | C06 | 111.0° | 106.4° |
| O08 | S07 | N10 | 112.0° | 106.4° |
| O08 | S07 | C06 | 110.7° | 106.4° |
| N10 | S07 | C06 | 109.3° | 107.2° |
| S07 | N10 | C11 | 123.7° | 120.0° |
| S07 | N10 | H12 | 105.8° | 120.0° |
| S07 | C06 | C02 | 127.8° | 126.1° |
| S07 | C06 | C05 | 124.2° | 126.1° |
| N10 | C11 | C19 | 121.9° | 119.2° |
| N10 | C11 | C12 | 118.2° | 119.2° |
| C11 | N10 | H12 | 105.8° | 120.0° |
| C01 | C02 | C06 | 127.9° | 125.5° |
| C01 | C02 | N03 | 124.2° | 125.6° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C06 | C05 | 107.9° | 107.8° |
| C06 | C02 | N03 | 107.9° | 108.9° |
| C06 | C05 | C20 | 125.5° | 126.4° |
| C06 | C05 | C04 | 105.5° | 107.1° |
| C02 | N03 | C04 | 109.3° | 108.7° |
| C02 | N03 | H11 | 125.4° | 125.7° |
| C19 | C11 | C12 | 119.9° | 121.7° |
| C11 | C19 | C18 | 119.4° | 119.5° |
| C11 | C19 | H15 | 120.3° | 120.2° |
| C11 | C12 | C13 | 120.8° | 121.6° |
| C11 | C12 | H13 | 119.6° | 119.2° |
| C19 | C18 | N17 | 132.3° | 134.6° |
| C19 | C18 | C14 | 120.3° | 118.6° |
| C18 | C19 | H15 | 120.3° | 120.2° |
| C20 | C05 | C04 | 129.0° | 126.5° |
| C05 | C20 | H3 | 109.5° | 109.5° |
| C05 | C20 | H4 | 109.4° | 109.5° |
| C05 | C20 | H5 | 109.5° | 109.4° |
| C05 | C04 | N03 | 109.4° | 107.5° |
| C05 | C04 | C21 | 127.9° | 126.2° |
| C12 | C13 | C14 | 119.6° | 119.7° |
| C12 | C13 | H1 | 120.2° | 120.1° |
| C13 | C12 | H13 | 119.6° | 119.2° |
| N03 | C04 | C21 | 122.6° | 126.3° |
| C04 | N03 | H11 | 125.3° | 125.7° |
| N17 | C18 | C14 | 107.4° | 106.7° |
| C18 | N17 | N16 | 109.3° | 109.0° |
| C18 | C14 | C13 | 120.0° | 118.9° |
| C18 | C14 | C15 | 106.7° | 106.4° |
| C04 | C21 | O22 | 120.8° | 120.0° |
| C04 | C21 | N23 | 118.3° | 120.0° |
| N17 | N16 | C15 | 108.7° | 110.0° |
| N17 | N16 | H14 | 125.6° | 125.0° |
| C13 | C14 | C15 | 133.3° | 134.7° |
| C14 | C13 | H1 | 120.2° | 120.2° |
| C14 | C15 | N16 | 107.8° | 107.9° |
| C14 | C15 | H2 | 126.1° | 126.0° |
| O22 | C21 | N23 | 120.9° | 120.0° |
| C21 | N23 | C24 | 118.5° | 120.0° |
| C21 | N23 | H16 | 120.8° | 120.1° |
| N16 | C15 | H2 | 126.1° | 126.1° |
| C15 | N16 | H14 | 125.6° | 125.0° |
| N23 | C24 | C25 | 122.5° | 120.1° |
| N23 | C24 | C29 | 116.7° | 120.0° |
| C24 | N23 | H16 | 120.8° | 120.0° |
| C24 | C25 | C26 | 119.0° | 120.0° |
| C25 | C24 | C29 | 120.8° | 119.9° |
| C24 | C25 | H17 | 120.5° | 120.0° |
| C25 | C26 | C27 | 120.5° | 120.0° |
| C25 | C26 | H6 | 119.8° | 120.0° |
| C26 | C25 | H17 | 120.5° | 120.0° |
| C24 | C29 | C28 | 119.8° | 120.0° |
| C24 | C29 | H18 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C26 | C27 | F | 120.3° | 119.9° |
| C27 | C26 | H6 | 119.8° | 120.0° |
| C29 | C28 | C27 | 119.9° | 120.1° |
| C29 | C28 | H7 | 120.0° | 120.0° |
| C28 | C29 | H18 | 120.1° | 120.0° |
| C28 | C27 | F | 119.6° | 120.0° |
| C27 | C28 | H7 | 120.1° | 120.0° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | S07 | O08 | N10 | 118.8° | 122.9° |
| O09 | S07 | O08 | C06 | 118.9° | 123.0° |
| O09 | S07 | N10 | C06 | 122.3° | 113.6° |
| O09 | S07 | N10 | C11 | 176.3° | 49.8° |
| O09 | S07 | C06 | C02 | 109.0° | 18.2° |
| O09 | S07 | C06 | C05 | 72.1° | 161.9° |
| O09 | S07 | N10 | H12 | 61.8° | 130.3° |
| O08 | S07 | N10 | C06 | 123.1° | 113.5° |
| O08 | S07 | N10 | C11 | 61.6° | 177.3° |
| O08 | S07 | C06 | C02 | 5.2° | 151.1° |
| O08 | S07 | C06 | C05 | 173.7° | 29.0° |
| O08 | S07 | N10 | H12 | 176.5° | 2.6° |
| S07 | N10 | C11 | H12 | 121.9° | 179.9° |
| N10 | S07 | C06 | C02 | 129.1° | 95.3° |
| N10 | S07 | C06 | C05 | 49.8° | 84.5° |
| S07 | N10 | C11 | C19 | 20.4° | 134.0° |
| S07 | N10 | C11 | C12 | 159.5° | 45.2° |
| C06 | S07 | N10 | C11 | 61.4° | 63.8° |
| S07 | C06 | C02 | C01 | 0.9° | 0.0° |
| S07 | C06 | C02 | C05 | 179.0° | 179.9° |
| S07 | C06 | C02 | N03 | 179.4° | 179.7° |
| S07 | C06 | C05 | C20 | 0.9° | 0.0° |
| S07 | C06 | C05 | C04 | 179.8° | 179.7° |
| C06 | S07 | N10 | H12 | 60.5° | 116.2° |
| N10 | C11 | C19 | C12 | 179.9° | 179.2° |
| N10 | C11 | C19 | C18 | 179.7° | 180.0° |
| N10 | C11 | C12 | C13 | 179.9° | 179.7° |
| N10 | C11 | C12 | H13 | 0.1° | 0.3° |
| N10 | C11 | C19 | H15 | 0.3° | 0.8° |
| C01 | C02 | C06 | N03 | 179.7° | 179.7° |
| C01 | C02 | C06 | C05 | 179.9° | 179.9° |
| C01 | C02 | N03 | C04 | 179.1° | 180.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C01 | C02 | N03 | H11 | 0.9° | 0.1° |
| C02 | C06 | C05 | C20 | 180.0° | 179.9° |
| C02 | C06 | C05 | C04 | 1.2° | 0.4° |
| C06 | C02 | N03 | C04 | 0.6° | 0.2° |
| C06 | C02 | C01 | H8 | 89.8° | 90.3° |
| C06 | C02 | C01 | H9 | 150.2° | 29.7° |
| C06 | C02 | C01 | H10 | 30.2° | 149.8° |
| C06 | C02 | N03 | H11 | 179.4° | 179.8° |
| C05 | C06 | C02 | N03 | 0.4° | 0.4° |
| C06 | C05 | C20 | C04 | 178.6° | 179.7° |
| C06 | C05 | C04 | N03 | 1.5° | 0.2° |
| C06 | C05 | C04 | C21 | 178.1° | 179.8° |
| C06 | C05 | C20 | H3 | 90.7° | 89.8° |
| C06 | C05 | C20 | H4 | 149.4° | 30.3° |
| C06 | C05 | C20 | H5 | 29.4° | 150.3° |
| C02 | N03 | C04 | C05 | 1.4° | 0.0° |
| C02 | N03 | C04 | H11 | 180.0° | 179.9° |
| C02 | N03 | C04 | C21 | 178.1° | 180.0° |
| N03 | C02 | C01 | H8 | 89.8° | 90.1° |
| N03 | C02 | C01 | H9 | 30.2° | 150.0° |
| N03 | C02 | C01 | H10 | 150.2° | 29.9° |
| C11 | C19 | C18 | H15 | 180.0° | 179.2° |
| C19 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C19 | C18 | N17 | 179.8° | 179.5° |
| C11 | C19 | C18 | C14 | 0.2° | 0.5° |
| C19 | C11 | N10 | H12 | 142.4° | 45.9° |
| C19 | C11 | C12 | H13 | 179.9° | 179.5° |
| C12 | C11 | C19 | C18 | 0.4° | 0.8° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H1 | 179.7° | 179.7° |
| C12 | C11 | N10 | H12 | 37.6° | 134.9° |
| C12 | C11 | C19 | H15 | 179.6° | 180.0° |
| C19 | C18 | N17 | C14 | 180.0° | 180.0° |
| C19 | C18 | N17 | N16 | 179.9° | 180.0° |
| C19 | C18 | C14 | C13 | 0.3° | 0.1° |
| C19 | C18 | C14 | C15 | 180.0° | 180.0° |
| C20 | C05 | C04 | N03 | 179.6° | 180.0° |
| C20 | C05 | C04 | C21 | 3.1° | 0.0° |
| C05 | C20 | H3 | H4 | 120.0° | 120.0° |
| C05 | C20 | H3 | H5 | 120.0° | 119.9° |
| C05 | C20 | H4 | H5 | 120.0° | 120.0° |
| C05 | C04 | N03 | C21 | 176.7° | 180.0° |
| C05 | C04 | C21 | O22 | 8.5° | 0.0° |
| C05 | C04 | C21 | N23 | 174.0° | 180.0° |
| C04 | C05 | C20 | H3 | 90.8° | 90.0° |
| C04 | C05 | C20 | H4 | 29.2° | 150.0° |
| C04 | C05 | C20 | H5 | 149.2° | 30.0° |
| C05 | C04 | N03 | H11 | 178.7° | 180.0° |
| C12 | C13 | C14 | C18 | 0.5° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 179.8° | 179.7° |
| N03 | C04 | C21 | O22 | 167.6° | 180.0° |
| N03 | C04 | C21 | N23 | 9.9° | 0.0° |
| N17 | C18 | C14 | C13 | 179.7° | 180.0° |
| N17 | C18 | C14 | C15 | 0.0° | 0.0° |
| C18 | N17 | N16 | C15 | 0.1° | 0.0° |
| C18 | N17 | N16 | H14 | 179.9° | 180.0° |
| N17 | C18 | C19 | H15 | 0.2° | 0.3° |
| C14 | C18 | N17 | N16 | 0.1° | 0.0° |
| C18 | C14 | C13 | C15 | 179.6° | 179.9° |
| C18 | C14 | C15 | N16 | 0.1° | 0.0° |
| C18 | C14 | C13 | H1 | 179.5° | 180.0° |
| C18 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C18 | C19 | H15 | 179.8° | 179.7° |
| C04 | C21 | O22 | N23 | 177.5° | 180.0° |
| C04 | C21 | N23 | C24 | 176.7° | 175.1° |
| C21 | C04 | N03 | H11 | 1.9° | 0.0° |
| C04 | C21 | N23 | H16 | 3.3° | 5.0° |
| N17 | N16 | C15 | C14 | 0.1° | 0.0° |
| N17 | N16 | C15 | H14 | 180.0° | 179.9° |
| N17 | N16 | C15 | H2 | 179.9° | 180.0° |
| C13 | C14 | C15 | N16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H2 | 0.3° | 0.0° |
| C14 | C13 | C12 | H13 | 179.7° | 179.9° |
| C14 | C15 | N16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 0.2° | 0.1° |
| C14 | C15 | N16 | H14 | 179.9° | 180.0° |
| O22 | C21 | N23 | C24 | 0.8° | 4.9° |
| O22 | C21 | N23 | H16 | 179.2° | 175.0° |
| C21 | N23 | C24 | H16 | 180.0° | 179.9° |
| C21 | N23 | C24 | C25 | 107.0° | 35.5° |
| C21 | N23 | C24 | C29 | 73.5° | 144.8° |
| N23 | C24 | C25 | C29 | 179.4° | 179.7° |
| N23 | C24 | C25 | C26 | 179.8° | 179.7° |
| N23 | C24 | C29 | C28 | 179.7° | 180.0° |
| N23 | C24 | C25 | H17 | 0.3° | 0.3° |
| N23 | C24 | C29 | H18 | 0.3° | 0.1° |
| C24 | C25 | C26 | H17 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | C29 | C28 | 0.2° | 0.3° |
| C24 | C25 | C26 | H6 | 179.7° | 179.8° |
| C25 | C24 | N23 | H16 | 73.0° | 144.4° |
| C25 | C24 | C29 | H18 | 179.8° | 179.8° |
| C26 | C25 | C24 | C29 | 0.3° | 0.0° |
| C25 | C26 | C27 | H6 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.1° | 0.3° |
| C25 | C26 | C27 | F | 179.9° | 179.8° |
| C24 | C29 | C28 | H18 | 180.0° | 179.9° |
| C24 | C29 | C28 | C27 | 0.0° | 0.6° |
| C24 | C29 | C28 | H7 | 180.0° | 180.0° |
| C29 | C24 | N23 | H16 | 106.5° | 35.3° |
| C29 | C24 | C25 | H17 | 179.7° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.6° |
| C26 | C27 | C28 | F | 180.0° | 179.9° |
| C26 | C27 | C28 | H7 | 180.0° | 180.0° |
| C27 | C26 | C25 | H17 | 179.8° | 180.0° |
| C29 | C28 | C27 | H7 | 180.0° | 179.4° |
| C29 | C28 | C27 | F | 180.0° | 179.5° |
| C28 | C27 | C26 | H6 | 179.9° | 180.0° |
| C27 | C28 | C29 | H18 | 180.0° | 179.5° |
| F | C27 | C26 | H6 | 0.1° | 0.0° |
| F | C27 | C28 | H7 | 0.0° | 0.1° |
| H1 | C13 | C12 | H13 | 0.3° | 0.3° |
| H2 | C15 | N16 | H14 | 0.1° | 0.0° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H6 | C26 | C25 | H17 | 0.2° | 0.2° |
| H7 | C28 | C29 | H18 | 0.0° | 0.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
