6QP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C09 | sing | 1.53Å | 1.48Å | |
| O08 | C09 | sing | 1.43Å | 1.46Å | |
| O08 | C07 | sing | 1.36Å | 1.43Å | |
| C09 | C12 | sing | 1.54Å | 1.52Å | |
| C07 | C24 | doub | 1.39Å | 1.52Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.40Å | |
| C24 | C25 | sing | 1.38Å | 1.45Å | Aromatic |
| C06 | N13 | sing | 1.40Å | 1.37Å | |
| C06 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| C25 | C04 | doub | 1.39Å | 1.30Å | Aromatic |
| N13 | S14 | sing | 1.66Å | 1.69Å | |
| C04 | C05 | sing | 1.39Å | 1.27Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.45Å | |
| O23 | S14 | doub | 1.42Å | 1.44Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| S14 | C15 | sing | 1.76Å | 1.78Å | |
| S14 | O22 | doub | 1.42Å | 1.44Å | |
| C20 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C18 | F19 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C02 | C26 | sing | 1.48Å | 1.52Å | |
| CL | C27 | sing | 1.74Å | 1.74Å | |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C26 | C32 | sing | 1.40Å | 1.40Å | Aromatic |
| F33 | C32 | sing | 1.35Å | 1.34Å | |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| O11 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C09 | 108.6° | 109.4° |
| O11 | C10 | H1 | 109.7° | 109.5° |
| O11 | C10 | H2 | 109.7° | 109.4° |
| C10 | O11 | H10 | 109.5° | 114.0° |
| C10 | C09 | O08 | 111.3° | 109.6° |
| C10 | C09 | C12 | 114.0° | 109.5° |
| C09 | C10 | H1 | 109.7° | 109.5° |
| C09 | C10 | H2 | 109.7° | 109.5° |
| C10 | C09 | H9 | 108.7° | 109.6° |
| C09 | O08 | C07 | 109.7° | 117.8° |
| O08 | C09 | C12 | 105.7° | 108.9° |
| O08 | C09 | H9 | 108.9° | 109.6° |
| O08 | C07 | C24 | 119.6° | 119.6° |
| O08 | C07 | C06 | 134.6° | 120.8° |
| C09 | C12 | N13 | 123.6° | 107.6° |
| C12 | C09 | H9 | 108.1° | 109.7° |
| C09 | C12 | H11 | 105.8° | 109.9° |
| C09 | C12 | H12 | 105.8° | 109.8° |
| C24 | C07 | C06 | 105.9° | 119.6° |
| C07 | C24 | C25 | 128.9° | 120.1° |
| C07 | C24 | H6 | 115.6° | 120.0° |
| C07 | C06 | N13 | 112.4° | 119.7° |
| C07 | C06 | C05 | 123.3° | 120.3° |
| C12 | N13 | C06 | 114.4° | 117.7° |
| C12 | N13 | S14 | 112.1° | 121.1° |
| N13 | C12 | H11 | 105.8° | 109.8° |
| N13 | C12 | H12 | 105.8° | 109.8° |
| C24 | C25 | C04 | 109.8° | 120.2° |
| C25 | C24 | H6 | 115.6° | 119.9° |
| C24 | C25 | H14 | 125.1° | 119.9° |
| N13 | C06 | C05 | 124.3° | 120.0° |
| C06 | N13 | S14 | 118.0° | 121.2° |
| C06 | C05 | C04 | 125.0° | 119.8° |
| C06 | C05 | H8 | 117.5° | 120.1° |
| C25 | C04 | C05 | 127.1° | 119.9° |
| C25 | C04 | N03 | 111.8° | 120.0° |
| C04 | C25 | H14 | 125.1° | 119.9° |
| N13 | S14 | O23 | 113.1° | 106.4° |
| N13 | S14 | C15 | 110.8° | 107.2° |
| N13 | S14 | O22 | 114.2° | 106.4° |
| C05 | C04 | N03 | 121.1° | 120.0° |
| C04 | C05 | H8 | 117.5° | 120.1° |
| C04 | N03 | C02 | 126.6° | 120.0° |
| C04 | N03 | H7 | 116.7° | 120.0° |
| O23 | S14 | C15 | 108.4° | 106.4° |
| O23 | S14 | O22 | 101.8° | 123.1° |
| C20 | C21 | C15 | 117.9° | 120.0° |
| C21 | C20 | C18 | 120.8° | 120.0° |
| C21 | C20 | H4 | 119.6° | 120.0° |
| C20 | C21 | H5 | 121.0° | 120.0° |
| C21 | C15 | S14 | 120.9° | 120.0° |
| C21 | C15 | C16 | 120.9° | 120.1° |
| C15 | C21 | H5 | 121.1° | 120.0° |
| C15 | S14 | O22 | 108.0° | 106.4° |
| S14 | C15 | C16 | 118.2° | 120.0° |
| C20 | C18 | F19 | 121.5° | 120.0° |
| C20 | C18 | C17 | 120.7° | 120.0° |
| C18 | C20 | H4 | 119.6° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C15 | C16 | H13 | 119.4° | 120.0° |
| N03 | C02 | O01 | 122.6° | 120.0° |
| N03 | C02 | C26 | 119.5° | 120.0° |
| C02 | N03 | H7 | 116.7° | 120.0° |
| F19 | C18 | C17 | 117.8° | 120.0° |
| C18 | C17 | C16 | 118.6° | 119.9° |
| C18 | C17 | H3 | 120.7° | 120.1° |
| C16 | C17 | H3 | 120.7° | 120.0° |
| C17 | C16 | H13 | 119.5° | 119.9° |
| O01 | C02 | C26 | 117.9° | 120.0° |
| C02 | C26 | C27 | 120.7° | 120.2° |
| C02 | C26 | C32 | 119.5° | 120.2° |
| CL | C27 | C26 | 121.4° | 120.1° |
| CL | C27 | C29 | 118.6° | 120.1° |
| C27 | C26 | C32 | 119.8° | 119.6° |
| C26 | C27 | C29 | 120.0° | 119.8° |
| C26 | C32 | F33 | 121.7° | 120.1° |
| C26 | C32 | C31 | 119.7° | 119.8° |
| F33 | C32 | C31 | 118.6° | 120.1° |
| C27 | C29 | C30 | 120.0° | 120.2° |
| C27 | C29 | H15 | 120.0° | 119.9° |
| C32 | C31 | C30 | 120.3° | 120.2° |
| C32 | C31 | H17 | 119.8° | 119.9° |
| C29 | C30 | C31 | 120.2° | 120.3° |
| C30 | C29 | H15 | 120.0° | 119.8° |
| C29 | C30 | H16 | 119.9° | 119.9° |
| C31 | C30 | H16 | 119.9° | 119.8° |
| C30 | C31 | H17 | 119.9° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C09 | H1 | 119.9° | 120.0° |
| O11 | C10 | C09 | H2 | 119.9° | 119.9° |
| O11 | C10 | C09 | O08 | 87.7° | 65.0° |
| O11 | C10 | C09 | C12 | 152.9° | 175.6° |
| O11 | C10 | H1 | H2 | 120.4° | 120.0° |
| O11 | C10 | C09 | H9 | 32.2° | 55.3° |
| C10 | C09 | O08 | C12 | 124.3° | 119.8° |
| C10 | C09 | O08 | H9 | 119.8° | 120.3° |
| C10 | C09 | O08 | C07 | 158.8° | 169.2° |
| C10 | C09 | C12 | H9 | 121.0° | 120.3° |
| C10 | C09 | C12 | N13 | 176.6° | 178.0° |
| C09 | C10 | H1 | H2 | 120.4° | 120.0° |
| C09 | C10 | O11 | H10 | 180.0° | 180.0° |
| C10 | C09 | C12 | H11 | 61.5° | 62.5° |
| C10 | C09 | C12 | H12 | 54.7° | 58.5° |
| O08 | C09 | C12 | H9 | 116.5° | 119.9° |
| C09 | O08 | C07 | C24 | 163.8° | 160.0° |
| C09 | O08 | C07 | C06 | 15.5° | 20.2° |
| O08 | C09 | C12 | N13 | 54.1° | 58.2° |
| O08 | C09 | C10 | H1 | 152.4° | 55.0° |
| O08 | C09 | C10 | H2 | 32.2° | 175.1° |
| O08 | C09 | C12 | H11 | 176.0° | 177.7° |
| O08 | C09 | C12 | H12 | 67.9° | 61.3° |
| C07 | O08 | C09 | C12 | 34.5° | 49.4° |
| O08 | C07 | C24 | C06 | 179.5° | 179.8° |
| O08 | C07 | C24 | C25 | 179.2° | 179.6° |
| O08 | C07 | C06 | N13 | 1.2° | 0.5° |
| O08 | C07 | C06 | C05 | 179.6° | 179.9° |
| O08 | C07 | C24 | H6 | 0.8° | 0.1° |
| C07 | O08 | C09 | H9 | 81.5° | 70.5° |
| C09 | C12 | N13 | H11 | 121.9° | 119.5° |
| C09 | C12 | N13 | H12 | 121.9° | 119.5° |
| C09 | C12 | N13 | C06 | 42.0° | 42.0° |
| C09 | C12 | N13 | S14 | 95.8° | 138.0° |
| C12 | C09 | C10 | H1 | 33.0° | 64.4° |
| C12 | C09 | C10 | H2 | 87.3° | 55.7° |
| C09 | C12 | H11 | H12 | 113.6° | 121.0° |
| C07 | C24 | C25 | H6 | 180.0° | 179.7° |
| C24 | C07 | C06 | N13 | 178.1° | 179.8° |
| C24 | C07 | C06 | C05 | 0.3° | 0.3° |
| C07 | C24 | C25 | C04 | 0.2° | 0.3° |
| C07 | C24 | C25 | H14 | 179.8° | 179.7° |
| C07 | C06 | N13 | C12 | 12.1° | 13.9° |
| C06 | C07 | C24 | C25 | 0.3° | 0.2° |
| C07 | C06 | N13 | C05 | 178.4° | 179.5° |
| C07 | C06 | N13 | S14 | 123.1° | 166.1° |
| C07 | C06 | C05 | C04 | 0.8° | 0.7° |
| C06 | C07 | C24 | H6 | 179.7° | 179.9° |
| C07 | C06 | C05 | H8 | 179.2° | 179.4° |
| C12 | N13 | C06 | S14 | 135.2° | 180.0° |
| C12 | N13 | C06 | C05 | 169.5° | 166.6° |
| C12 | N13 | S14 | O23 | 21.7° | 151.3° |
| C12 | N13 | S14 | C15 | 100.3° | 95.1° |
| C12 | N13 | S14 | O22 | 137.5° | 18.4° |
| N13 | C12 | C09 | H9 | 62.4° | 61.7° |
| N13 | C12 | H11 | H12 | 113.7° | 120.9° |
| C24 | C25 | C04 | H14 | 180.0° | 180.0° |
| C24 | C25 | C04 | C05 | 0.3° | 0.0° |
| C24 | C25 | C04 | N03 | 179.9° | 179.5° |
| N13 | C06 | C05 | C04 | 177.4° | 179.9° |
| C06 | N13 | S14 | O23 | 157.8° | 28.7° |
| C06 | N13 | S14 | C15 | 35.9° | 84.9° |
| C06 | N13 | S14 | O22 | 86.3° | 161.6° |
| N13 | C06 | C05 | H8 | 2.6° | 0.1° |
| C06 | N13 | C12 | H11 | 163.9° | 161.5° |
| C06 | N13 | C12 | H12 | 79.9° | 77.5° |
| C06 | C05 | C04 | C25 | 0.9° | 0.5° |
| C05 | C06 | N13 | S14 | 55.3° | 13.4° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C06 | C05 | C04 | N03 | 179.3° | 180.0° |
| C25 | C04 | C05 | N03 | 179.8° | 179.5° |
| C25 | C04 | N03 | C02 | 151.1° | 33.5° |
| C04 | C25 | C24 | H6 | 179.7° | 180.0° |
| C25 | C04 | N03 | H7 | 28.9° | 146.5° |
| C25 | C04 | C05 | H8 | 179.1° | 179.5° |
| N13 | S14 | O23 | C15 | 123.3° | 114.1° |
| N13 | S14 | O23 | O22 | 123.0° | 123.0° |
| N13 | S14 | C15 | C21 | 96.1° | 90.3° |
| N13 | S14 | C15 | O22 | 125.7° | 113.6° |
| N13 | S14 | C15 | C16 | 84.0° | 90.0° |
| S14 | N13 | C12 | H11 | 26.1° | 18.4° |
| S14 | N13 | C12 | H12 | 142.3° | 102.6° |
| C05 | C04 | N03 | C02 | 29.1° | 147.0° |
| C05 | C04 | N03 | H7 | 150.9° | 33.0° |
| C05 | C04 | C25 | H14 | 179.7° | 179.9° |
| C04 | N03 | C02 | H7 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 1.2° | 5.1° |
| C04 | N03 | C02 | C26 | 178.7° | 174.9° |
| N03 | C04 | C05 | H8 | 0.6° | 0.0° |
| N03 | C04 | C25 | H14 | 0.1° | 0.4° |
| O23 | S14 | C15 | C21 | 28.6° | 156.2° |
| O23 | S14 | C15 | O22 | 109.6° | 132.9° |
| O23 | S14 | C15 | C16 | 151.3° | 23.5° |
| C20 | C21 | C15 | H5 | 180.0° | 180.0° |
| C20 | C21 | C15 | S14 | 179.6° | 179.7° |
| C21 | C20 | C18 | H4 | 180.0° | 180.0° |
| C20 | C21 | C15 | C16 | 0.5° | 0.0° |
| C21 | C20 | C18 | F19 | 179.8° | 179.9° |
| C21 | C20 | C18 | C17 | 0.4° | 0.0° |
| C21 | C15 | S14 | C16 | 179.9° | 179.7° |
| C21 | C15 | S14 | O22 | 138.2° | 23.3° |
| C15 | C21 | C20 | C18 | 0.4° | 0.1° |
| C21 | C15 | C16 | C17 | 1.3° | 0.1° |
| C15 | C21 | C20 | H4 | 179.6° | 180.0° |
| C21 | C15 | C16 | H13 | 178.7° | 179.9° |
| S14 | C15 | C16 | C17 | 178.7° | 179.8° |
| S14 | C15 | C21 | H5 | 0.4° | 0.3° |
| S14 | C15 | C16 | H13 | 1.3° | 0.4° |
| O22 | S14 | C15 | C16 | 41.7° | 156.4° |
| C20 | C18 | F19 | C17 | 179.8° | 179.9° |
| C20 | C18 | C17 | C16 | 0.4° | 0.0° |
| C20 | C18 | C17 | H3 | 179.6° | 180.0° |
| C18 | C20 | C21 | H5 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 1.3° | 0.1° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | H3 | 178.7° | 180.0° |
| C16 | C15 | C21 | H5 | 179.5° | 180.0° |
| N03 | C02 | O01 | C26 | 179.9° | 180.0° |
| N03 | C02 | C26 | C27 | 97.6° | 90.0° |
| N03 | C02 | C26 | C32 | 83.4° | 89.7° |
| F19 | C18 | C17 | C16 | 179.4° | 180.0° |
| F19 | C18 | C17 | H3 | 0.6° | 0.1° |
| F19 | C18 | C20 | H4 | 0.2° | 0.1° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C17 | C18 | C20 | H4 | 179.6° | 180.0° |
| C18 | C17 | C16 | H13 | 178.7° | 180.0° |
| O01 | C02 | C26 | C27 | 82.5° | 90.0° |
| O01 | C02 | C26 | C32 | 96.5° | 90.3° |
| O01 | C02 | N03 | H7 | 178.7° | 174.9° |
| C02 | C26 | C27 | CL | 0.8° | 0.2° |
| C02 | C26 | C27 | C32 | 179.0° | 179.7° |
| C02 | C26 | C32 | F33 | 0.1° | 0.3° |
| C02 | C26 | C27 | C29 | 179.6° | 179.7° |
| C02 | C26 | C32 | C31 | 179.4° | 179.8° |
| C26 | C02 | N03 | H7 | 1.3° | 5.1° |
| CL | C27 | C26 | C29 | 179.6° | 180.0° |
| CL | C27 | C26 | C32 | 179.8° | 179.9° |
| CL | C27 | C29 | C30 | 179.9° | 180.0° |
| CL | C27 | C29 | H15 | 0.2° | 0.0° |
| C27 | C26 | C32 | F33 | 179.1° | 180.0° |
| C27 | C26 | C32 | C31 | 0.4° | 0.1° |
| C26 | C27 | C29 | C30 | 0.6° | 0.0° |
| C26 | C27 | C29 | H15 | 179.4° | 180.0° |
| C26 | C32 | F33 | C31 | 179.5° | 179.9° |
| C32 | C26 | C27 | C29 | 0.7° | 0.0° |
| C26 | C32 | C31 | C30 | 0.1° | 0.1° |
| C26 | C32 | C31 | H17 | 179.9° | 179.9° |
| F33 | C32 | C31 | C30 | 179.5° | 180.0° |
| F33 | C32 | C31 | H17 | 0.6° | 0.1° |
| C27 | C29 | C30 | H15 | 180.0° | 180.0° |
| C27 | C29 | C30 | C31 | 0.2° | 0.0° |
| C27 | C29 | C30 | H16 | 179.8° | 180.0° |
| C32 | C31 | C30 | C29 | 0.1° | 0.1° |
| C32 | C31 | C30 | H17 | 180.0° | 180.0° |
| C32 | C31 | C30 | H16 | 179.9° | 180.0° |
| C29 | C30 | C31 | H16 | 180.0° | 180.0° |
| C29 | C30 | C31 | H17 | 180.0° | 180.0° |
| C31 | C30 | C29 | H15 | 179.8° | 180.0° |
| H1 | C10 | C09 | H9 | 87.7° | 175.3° |
| H1 | C10 | O11 | H10 | 60.1° | 60.0° |
| H2 | C10 | C09 | H9 | 152.0° | 64.7° |
| H2 | C10 | O11 | H10 | 60.1° | 60.1° |
| H3 | C17 | C16 | H13 | 1.3° | 0.1° |
| H4 | C20 | C21 | H5 | 0.4° | 0.0° |
| H6 | C24 | C25 | H14 | 0.3° | 0.0° |
| H9 | C09 | C12 | H11 | 59.5° | 57.8° |
| H9 | C09 | C12 | H12 | 175.6° | 178.8° |
| H15 | C29 | C30 | H16 | 0.2° | 0.0° |
| H16 | C30 | C31 | H17 | 0.0° | 0.0° |
