JWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| N13 | C12 | trip | 1.14Å | 1.14Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| C12 | C11 | sing | 1.43Å | 1.51Å | |
| C03 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| O05 | C04 | sing | 1.36Å | 1.38Å | |
| N18 | N19 | sing | 1.26Å | 1.45Å | Aromatic |
| N18 | C17 | doub | 1.30Å | 1.37Å | Aromatic |
| C04 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.39Å | 1.40Å | |
| N16 | C14 | sing | 1.35Å | 1.40Å | |
| C11 | C14 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.34Å | |
| C08 | C10 | sing | 1.46Å | 1.50Å | |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| N19 | C20 | doub | 1.29Å | 1.38Å | Aromatic |
| C17 | S21 | sing | 1.77Å | 1.63Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.21Å | |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.64Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.50Å | |
| F25 | C22 | sing | 1.40Å | 1.34Å | |
| C22 | F24 | sing | 1.40Å | 1.34Å | |
| C22 | F23 | sing | 1.40Å | 1.33Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| O05 | H4 | sing | 0.97Å | 0.95Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.8° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| N13 | C12 | C11 | 178.2° | 180.0° |
| O02 | C03 | C09 | 123.6° | 120.0° |
| O02 | C03 | C04 | 116.7° | 120.0° |
| C12 | C11 | C14 | 117.7° | 120.0° |
| C12 | C11 | C10 | 127.0° | 120.0° |
| C09 | C03 | C04 | 119.7° | 120.0° |
| C03 | C09 | C08 | 119.0° | 119.8° |
| C03 | C09 | H7 | 120.5° | 120.1° |
| C03 | C04 | O05 | 117.8° | 119.9° |
| C03 | C04 | C06 | 121.1° | 120.2° |
| C09 | C08 | C10 | 124.1° | 120.1° |
| C09 | C08 | C07 | 121.2° | 119.8° |
| C08 | C09 | H7 | 120.5° | 120.1° |
| O05 | C04 | C06 | 121.1° | 119.9° |
| C04 | O05 | H4 | 109.5° | 113.9° |
| N19 | N18 | C17 | 110.1° | 117.7° |
| N18 | N19 | C20 | 110.4° | 117.9° |
| N18 | C17 | N16 | 119.9° | 126.2° |
| N18 | C17 | S21 | 112.9° | 107.6° |
| C04 | C06 | C07 | 119.6° | 120.2° |
| C04 | C06 | H5 | 120.2° | 119.9° |
| C17 | N16 | C14 | 121.2° | 120.0° |
| N16 | C17 | S21 | 127.1° | 126.2° |
| C17 | N16 | H9 | 119.4° | 120.0° |
| N16 | C14 | C11 | 115.7° | 120.0° |
| N16 | C14 | O15 | 123.4° | 119.9° |
| C14 | N16 | H9 | 119.4° | 120.0° |
| C14 | C11 | C10 | 115.2° | 120.0° |
| C11 | C14 | O15 | 120.8° | 120.0° |
| C11 | C10 | C08 | 127.1° | 120.0° |
| C11 | C10 | H8 | 116.4° | 120.0° |
| C10 | C08 | C07 | 114.6° | 120.1° |
| C08 | C10 | H8 | 116.5° | 119.9° |
| C08 | C07 | C06 | 119.3° | 120.0° |
| C08 | C07 | H6 | 120.4° | 120.0° |
| N19 | C20 | S21 | 112.1° | 107.9° |
| N19 | C20 | C22 | 120.3° | 126.0° |
| C17 | S21 | C20 | 94.5° | 88.9° |
| C07 | C06 | H5 | 120.2° | 119.9° |
| C06 | C07 | H6 | 120.3° | 120.0° |
| S21 | C20 | C22 | 127.6° | 126.1° |
| C20 | C22 | F25 | 106.8° | 109.5° |
| C20 | C22 | F24 | 108.8° | 109.5° |
| C20 | C22 | F23 | 110.5° | 109.4° |
| F25 | C22 | F24 | 109.2° | 109.5° |
| F25 | C22 | F23 | 110.2° | 109.5° |
| F24 | C22 | F23 | 111.3° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C09 | 1.7° | 0.0° |
| C01 | O02 | C03 | C04 | 176.3° | 179.7° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| N13 | C12 | C11 | C14 | 62.7° | 169.6° |
| N13 | C12 | C11 | C10 | 113.8° | 10.4° |
| O02 | C03 | C09 | C04 | 177.9° | 179.8° |
| O02 | C03 | C09 | C08 | 179.7° | 179.7° |
| O02 | C03 | C04 | O05 | 1.2° | 0.0° |
| O02 | C03 | C04 | C06 | 180.0° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C09 | H7 | 0.3° | 0.1° |
| C12 | C11 | C14 | N16 | 5.5° | 0.0° |
| C12 | C11 | C14 | C10 | 176.9° | 180.0° |
| C12 | C11 | C10 | C08 | 3.4° | 6.8° |
| C12 | C11 | C14 | O15 | 171.7° | 180.0° |
| C12 | C11 | C10 | H8 | 176.6° | 173.2° |
| C03 | C09 | C08 | H7 | 180.0° | 179.8° |
| C09 | C03 | C04 | O05 | 179.2° | 179.8° |
| C09 | C03 | C04 | C06 | 2.0° | 0.3° |
| C03 | C09 | C08 | C10 | 179.3° | 179.7° |
| C03 | C09 | C08 | C07 | 1.8° | 0.5° |
| C04 | C03 | C09 | C08 | 2.4° | 0.5° |
| C03 | C04 | O05 | C06 | 178.8° | 179.9° |
| C03 | C04 | C06 | C07 | 0.9° | 0.0° |
| C03 | C04 | O05 | H4 | 180.0° | 90.1° |
| C03 | C04 | C06 | H5 | 179.1° | 180.0° |
| C04 | C03 | C09 | H7 | 177.6° | 179.7° |
| C09 | C08 | C10 | C11 | 8.5° | 150.1° |
| C09 | C08 | C10 | C07 | 177.7° | 179.7° |
| C09 | C08 | C07 | C06 | 0.7° | 0.3° |
| C09 | C08 | C07 | H6 | 179.3° | 179.7° |
| C09 | C08 | C10 | H8 | 171.5° | 29.9° |
| O05 | C04 | C06 | C07 | 179.6° | 180.0° |
| O05 | C04 | C06 | H5 | 0.4° | 0.1° |
| N19 | N18 | C17 | N16 | 178.9° | 179.9° |
| N19 | N18 | C17 | S21 | 0.7° | 0.3° |
| N18 | N19 | C20 | S21 | 0.2° | 0.2° |
| N18 | N19 | C20 | C22 | 179.3° | 180.0° |
| N18 | C17 | N16 | S21 | 177.9° | 179.8° |
| N18 | C17 | N16 | C14 | 179.2° | 0.3° |
| C17 | N18 | N19 | C20 | 0.6° | 0.1° |
| N18 | C17 | S21 | C20 | 0.5° | 0.3° |
| N18 | C17 | N16 | H9 | 0.8° | 179.7° |
| C04 | C06 | C07 | C08 | 0.2° | 0.1° |
| C04 | C06 | C07 | H5 | 180.0° | 180.0° |
| C06 | C04 | O05 | H4 | 1.2° | 90.0° |
| C04 | C06 | C07 | H6 | 179.7° | 180.0° |
| C17 | N16 | C14 | H9 | 180.0° | 179.9° |
| C17 | N16 | C14 | C11 | 177.6° | 180.0° |
| C17 | N16 | C14 | O15 | 0.5° | 0.0° |
| N16 | C17 | S21 | C20 | 178.5° | 179.9° |
| N16 | C14 | C11 | O15 | 177.1° | 180.0° |
| N16 | C14 | C11 | C10 | 177.7° | 180.0° |
| C14 | N16 | C17 | S21 | 1.3° | 180.0° |
| C14 | C11 | C10 | C08 | 179.9° | 173.2° |
| C14 | C11 | C10 | H8 | 0.1° | 6.8° |
| C11 | C14 | N16 | H9 | 2.5° | 0.0° |
| C11 | C10 | C08 | H8 | 180.0° | 180.0° |
| C11 | C10 | C08 | C07 | 169.2° | 29.6° |
| C10 | C11 | C14 | O15 | 5.2° | 0.0° |
| C10 | C08 | C07 | C06 | 178.5° | 180.0° |
| C10 | C08 | C07 | H6 | 1.5° | 0.0° |
| C10 | C08 | C09 | H7 | 0.7° | 0.1° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C08 | C07 | C06 | H5 | 179.8° | 180.0° |
| C07 | C08 | C09 | H7 | 178.2° | 179.7° |
| C07 | C08 | C10 | H8 | 10.8° | 150.4° |
| N19 | C20 | S21 | C17 | 0.1° | 0.3° |
| N19 | C20 | S21 | C22 | 179.5° | 179.8° |
| N19 | C20 | C22 | F25 | 0.7° | 125.1° |
| N19 | C20 | C22 | F24 | 117.0° | 5.0° |
| N19 | C20 | C22 | F23 | 120.5° | 115.0° |
| C17 | S21 | C20 | C22 | 179.6° | 180.0° |
| S21 | C17 | N16 | H9 | 178.7° | 0.1° |
| O15 | C14 | N16 | H9 | 179.5° | 180.0° |
| S21 | C20 | C22 | F25 | 179.8° | 54.7° |
| S21 | C20 | C22 | F24 | 62.5° | 174.7° |
| S21 | C20 | C22 | F23 | 60.0° | 65.3° |
| C20 | C22 | F25 | F24 | 117.4° | 120.0° |
| C20 | C22 | F25 | F23 | 120.0° | 119.9° |
| C20 | C22 | F24 | F23 | 122.0° | 119.9° |
| F25 | C22 | F24 | F23 | 121.9° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H5 | C06 | C07 | H6 | 0.2° | 0.0° |
