SWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.81Å | 1.82Å | |
| S02 | C03 | sing | 1.76Å | 1.82Å | |
| C08 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.39Å | |
| C18 | C17 | sing | 1.42Å | 1.39Å | |
| C19 | C10 | sing | 1.41Å | 1.42Å | |
| C17 | N16 | doub | 1.31Å | 1.49Å | |
| C17 | N12 | sing | 1.38Å | 1.35Å | |
| N16 | N15 | sing | 1.40Å | 1.39Å | |
| C10 | S09 | sing | 1.76Å | 1.79Å | |
| C10 | N11 | doub | 1.31Å | 1.32Å | |
| S09 | C07 | sing | 1.76Å | 1.82Å | |
| N12 | N11 | sing | 1.40Å | 1.37Å | |
| N12 | C13 | sing | 1.35Å | 1.44Å | |
| N15 | C13 | sing | 1.35Å | 1.42Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | C03 | 106.3° | 103.0° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.5° | 109.4° |
| S02 | C01 | H3 | 109.5° | 109.4° |
| S02 | C03 | C08 | 118.1° | 120.1° |
| S02 | C03 | C04 | 122.1° | 120.0° |
| C03 | C08 | C07 | 120.8° | 119.9° |
| C08 | C03 | C04 | 119.8° | 119.9° |
| C03 | C08 | H7 | 119.6° | 120.0° |
| C08 | C07 | S09 | 118.9° | 120.1° |
| C08 | C07 | C06 | 119.7° | 119.9° |
| C07 | C08 | H7 | 119.6° | 120.1° |
| C03 | C04 | C05 | 119.4° | 120.0° |
| C03 | C04 | H4 | 120.3° | 119.9° |
| C19 | C18 | C17 | 118.2° | 119.1° |
| C18 | C19 | C10 | 119.5° | 120.2° |
| C19 | C18 | H8 | 120.9° | 120.5° |
| C18 | C19 | H9 | 120.2° | 119.9° |
| C18 | C17 | N16 | 133.8° | 132.3° |
| C18 | C17 | N12 | 119.0° | 119.2° |
| C17 | C18 | H8 | 120.9° | 120.4° |
| C19 | C10 | S09 | 123.0° | 119.5° |
| C19 | C10 | N11 | 121.6° | 121.0° |
| C10 | C19 | H9 | 120.2° | 119.9° |
| N16 | C17 | N12 | 107.2° | 108.5° |
| C17 | N16 | N15 | 108.0° | 107.9° |
| C17 | N12 | N11 | 124.3° | 119.8° |
| C17 | N12 | C13 | 109.1° | 108.3° |
| N16 | N15 | C13 | 107.3° | 107.5° |
| N16 | N15 | H10 | 126.3° | 126.3° |
| S09 | C10 | N11 | 115.4° | 119.5° |
| C10 | S09 | C07 | 103.4° | 103.0° |
| C10 | N11 | N12 | 117.5° | 120.7° |
| S09 | C07 | C06 | 121.4° | 120.1° |
| N11 | N12 | C13 | 126.6° | 132.0° |
| N12 | C13 | N15 | 108.3° | 107.8° |
| N12 | C13 | O14 | 122.7° | 126.1° |
| N15 | C13 | O14 | 128.9° | 126.1° |
| C13 | N15 | H10 | 126.3° | 126.2° |
| C07 | C06 | C05 | 119.4° | 120.1° |
| C07 | C06 | H6 | 120.3° | 119.9° |
| C04 | C05 | C06 | 120.9° | 120.2° |
| C05 | C04 | H4 | 120.3° | 120.0° |
| C04 | C05 | H5 | 119.6° | 119.9° |
| C06 | C05 | H5 | 119.5° | 119.9° |
| C05 | C06 | H6 | 120.3° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | C03 | C08 | 2.4° | 179.7° |
| C01 | S02 | C03 | C04 | 180.0° | 0.0° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 120.0° | 119.9° |
| S02 | C03 | C08 | C04 | 177.7° | 179.7° |
| S02 | C03 | C08 | C07 | 179.1° | 179.8° |
| S02 | C03 | C04 | C05 | 178.8° | 179.7° |
| C03 | S02 | C01 | H1 | 180.0° | 60.0° |
| C03 | S02 | C01 | H2 | 60.0° | 60.0° |
| C03 | S02 | C01 | H3 | 60.0° | 180.0° |
| S02 | C03 | C04 | H4 | 1.2° | 0.3° |
| S02 | C03 | C08 | H7 | 0.9° | 0.3° |
| C03 | C08 | C07 | H7 | 180.0° | 179.9° |
| C03 | C08 | C07 | S09 | 178.6° | 179.9° |
| C03 | C08 | C07 | C06 | 0.1° | 0.1° |
| C08 | C03 | C04 | C05 | 1.3° | 0.0° |
| C08 | C03 | C04 | H4 | 178.7° | 180.0° |
| C07 | C08 | C03 | C04 | 1.4° | 0.1° |
| C08 | C07 | S09 | C10 | 75.7° | 94.9° |
| C08 | C07 | S09 | C06 | 178.4° | 180.0° |
| C08 | C07 | C06 | C05 | 1.8° | 0.0° |
| C08 | C07 | C06 | H6 | 178.2° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | H5 | 179.6° | 180.0° |
| C04 | C03 | C08 | H7 | 178.6° | 180.0° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C19 | C10 | H9 | 180.0° | 179.9° |
| C19 | C18 | C17 | N16 | 180.0° | 179.9° |
| C19 | C18 | C17 | N12 | 0.4° | 0.2° |
| C18 | C19 | C10 | S09 | 179.1° | 180.0° |
| C18 | C19 | C10 | N11 | 0.0° | 0.3° |
| C17 | C18 | C19 | C10 | 0.1° | 0.1° |
| C18 | C17 | N16 | N12 | 179.6° | 179.7° |
| C18 | C17 | N16 | N15 | 179.8° | 179.9° |
| C18 | C17 | N12 | N11 | 0.6° | 0.3° |
| C18 | C17 | N12 | C13 | 179.9° | 180.0° |
| C17 | C18 | C19 | H9 | 179.9° | 180.0° |
| C19 | C10 | S09 | N11 | 179.2° | 179.7° |
| C19 | C10 | S09 | C07 | 20.6° | 174.6° |
| C19 | C10 | N11 | N12 | 0.2° | 0.2° |
| C10 | C19 | C18 | H8 | 179.9° | 180.0° |
| N16 | C17 | N12 | N11 | 179.7° | 180.0° |
| N16 | C17 | N12 | C13 | 0.4° | 0.3° |
| C17 | N16 | N15 | C13 | 0.4° | 0.4° |
| N16 | C17 | C18 | H8 | 0.0° | 0.1° |
| C17 | N16 | N15 | H10 | 179.6° | 179.9° |
| N12 | C17 | N16 | N15 | 0.5° | 0.4° |
| C17 | N12 | N11 | C10 | 0.6° | 0.1° |
| C17 | N12 | N11 | C13 | 179.1° | 179.6° |
| C17 | N12 | C13 | N15 | 0.1° | 0.0° |
| C17 | N12 | C13 | O14 | 178.8° | 180.0° |
| N12 | C17 | C18 | H8 | 179.6° | 179.7° |
| N16 | N15 | C13 | N12 | 0.2° | 0.2° |
| N16 | N15 | C13 | H10 | 180.0° | 179.7° |
| N16 | N15 | C13 | O14 | 178.3° | 179.8° |
| S09 | C10 | N11 | N12 | 179.0° | 180.0° |
| C10 | S09 | C07 | C06 | 102.7° | 85.1° |
| S09 | C10 | C19 | H9 | 0.9° | 0.0° |
| N11 | C10 | S09 | C07 | 158.6° | 5.1° |
| C10 | N11 | N12 | C13 | 179.7° | 179.7° |
| N11 | C10 | C19 | H9 | 180.0° | 179.7° |
| S09 | C07 | C06 | C05 | 179.8° | 179.9° |
| S09 | C07 | C06 | H6 | 0.2° | 0.1° |
| S09 | C07 | C08 | H7 | 1.4° | 0.0° |
| N11 | N12 | C13 | N15 | 179.4° | 179.7° |
| N11 | N12 | C13 | O14 | 2.0° | 0.3° |
| N12 | C13 | N15 | O14 | 178.5° | 180.0° |
| N12 | C13 | N15 | H10 | 179.8° | 180.0° |
| O14 | C13 | N15 | H10 | 1.7° | 0.0° |
| C07 | C06 | C05 | C04 | 1.9° | 0.0° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | H5 | 178.1° | 180.0° |
| C06 | C07 | C08 | H7 | 179.9° | 180.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | H6 | 178.0° | 180.0° |
| C06 | C05 | C04 | H4 | 179.6° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C04 | C05 | H5 | 0.4° | 0.0° |
| H5 | C05 | C06 | H6 | 1.9° | 0.0° |
| H8 | C18 | C19 | H9 | 0.1° | 0.0° |
