SXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C07 | sing | 1.74Å | 1.79Å | |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.39Å | |
| C18 | C17 | sing | 1.42Å | 1.39Å | |
| C07 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C10 | sing | 1.41Å | 1.43Å | |
| C17 | N16 | doub | 1.31Å | 1.48Å | |
| C17 | N12 | sing | 1.38Å | 1.36Å | |
| N16 | N15 | sing | 1.40Å | 1.40Å | |
| C10 | S09 | sing | 1.76Å | 1.78Å | |
| C10 | N11 | doub | 1.31Å | 1.31Å | |
| S09 | C05 | sing | 1.76Å | 1.79Å | |
| N12 | N11 | sing | 1.40Å | 1.36Å | |
| N12 | C13 | sing | 1.35Å | 1.44Å | |
| N15 | C13 | sing | 1.35Å | 1.42Å | |
| C13 | O14 | doub | 1.22Å | 1.19Å | |
| C05 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.76Å | |
| C02 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| N15 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C07 | C06 | 119.1° | 119.9° |
| CL2 | C07 | C02 | 122.9° | 120.0° |
| C07 | C06 | C05 | 118.4° | 119.9° |
| C06 | C07 | C02 | 118.0° | 120.1° |
| C07 | C06 | H3 | 120.8° | 120.1° |
| C06 | C05 | S09 | 121.1° | 120.1° |
| C06 | C05 | C04 | 123.4° | 119.8° |
| C05 | C06 | H3 | 120.8° | 120.0° |
| C19 | C18 | C17 | 118.7° | 119.1° |
| C18 | C19 | C10 | 118.4° | 120.1° |
| C19 | C18 | H4 | 120.7° | 120.4° |
| C18 | C19 | H5 | 120.8° | 119.9° |
| C18 | C17 | N16 | 134.8° | 132.3° |
| C18 | C17 | N12 | 118.9° | 119.3° |
| C17 | C18 | H4 | 120.6° | 120.4° |
| C07 | C02 | CL1 | 124.4° | 120.0° |
| C07 | C02 | C03 | 122.3° | 120.1° |
| C19 | C10 | S09 | 123.9° | 119.5° |
| C19 | C10 | N11 | 122.0° | 121.1° |
| C10 | C19 | H5 | 120.8° | 120.0° |
| N16 | C17 | N12 | 106.3° | 108.5° |
| C17 | N16 | N15 | 108.4° | 107.9° |
| C17 | N12 | N11 | 123.5° | 119.7° |
| C17 | N12 | C13 | 109.9° | 108.3° |
| N16 | N15 | C13 | 107.4° | 107.5° |
| N16 | N15 | H6 | 126.3° | 126.2° |
| S09 | C10 | N11 | 114.1° | 119.5° |
| C10 | S09 | C05 | 103.6° | 103.0° |
| C10 | N11 | N12 | 118.4° | 120.8° |
| S09 | C05 | C04 | 115.5° | 120.1° |
| N11 | N12 | C13 | 126.5° | 132.1° |
| N12 | C13 | N15 | 107.9° | 107.9° |
| N12 | C13 | O14 | 123.6° | 126.0° |
| N15 | C13 | O14 | 128.4° | 126.1° |
| C13 | N15 | H6 | 126.3° | 126.2° |
| C05 | C04 | C03 | 118.0° | 120.0° |
| C05 | C04 | H2 | 121.0° | 120.0° |
| CL1 | C02 | C03 | 113.3° | 119.9° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | H1 | 120.0° | 120.0° |
| C04 | C03 | H1 | 120.0° | 120.0° |
| C03 | C04 | H2 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C07 | C06 | C02 | 179.9° | 179.4° |
| CL2 | C07 | C06 | C05 | 179.6° | 180.0° |
| CL2 | C07 | C02 | CL1 | 0.2° | 0.3° |
| CL2 | C07 | C02 | C03 | 180.0° | 180.0° |
| CL2 | C07 | C06 | H3 | 0.4° | 0.6° |
| C07 | C06 | C05 | H3 | 180.0° | 179.5° |
| C07 | C06 | C05 | S09 | 179.5° | 179.7° |
| C07 | C06 | C05 | C04 | 1.2° | 0.3° |
| C06 | C07 | C02 | CL1 | 179.7° | 179.7° |
| C06 | C07 | C02 | C03 | 0.1° | 0.6° |
| C05 | C06 | C07 | C02 | 0.3° | 0.6° |
| C06 | C05 | S09 | C10 | 90.7° | 95.0° |
| C06 | C05 | S09 | C04 | 178.5° | 180.0° |
| C06 | C05 | C04 | C03 | 1.6° | 0.0° |
| C06 | C05 | C04 | H2 | 178.4° | 180.0° |
| C19 | C18 | C17 | H4 | 180.0° | 179.9° |
| C18 | C19 | C10 | H5 | 180.0° | 180.0° |
| C19 | C18 | C17 | N16 | 179.9° | 179.9° |
| C19 | C18 | C17 | N12 | 0.2° | 0.2° |
| C18 | C19 | C10 | S09 | 179.8° | 180.0° |
| C18 | C19 | C10 | N11 | 0.0° | 0.2° |
| C17 | C18 | C19 | C10 | 0.1° | 0.0° |
| C18 | C17 | N16 | N12 | 180.0° | 179.7° |
| C18 | C17 | N16 | N15 | 179.5° | 179.9° |
| C18 | C17 | N12 | N11 | 0.1° | 0.2° |
| C18 | C17 | N12 | C13 | 179.8° | 180.0° |
| C17 | C18 | C19 | H5 | 179.9° | 180.0° |
| C07 | C02 | CL1 | C03 | 179.8° | 179.7° |
| C07 | C02 | C03 | C04 | 0.3° | 0.3° |
| C07 | C02 | C03 | H1 | 179.7° | 179.7° |
| C02 | C07 | C06 | H3 | 179.7° | 180.0° |
| C19 | C10 | S09 | N11 | 179.8° | 179.8° |
| C19 | C10 | S09 | C05 | 21.7° | 174.7° |
| C19 | C10 | N11 | N12 | 0.0° | 0.2° |
| C10 | C19 | C18 | H4 | 179.9° | 179.9° |
| N16 | C17 | N12 | N11 | 179.9° | 180.0° |
| N16 | C17 | N12 | C13 | 0.2° | 0.3° |
| C17 | N16 | N15 | C13 | 0.5° | 0.4° |
| N16 | C17 | C18 | H4 | 0.1° | 0.0° |
| C17 | N16 | N15 | H6 | 179.5° | 179.9° |
| N12 | C17 | N16 | N15 | 0.4° | 0.4° |
| C17 | N12 | N11 | C10 | 0.1° | 0.0° |
| C17 | N12 | N11 | C13 | 179.9° | 179.7° |
| C17 | N12 | C13 | N15 | 0.1° | 0.0° |
| C17 | N12 | C13 | O14 | 178.1° | 180.0° |
| N12 | C17 | C18 | H4 | 179.9° | 179.7° |
| N16 | N15 | C13 | N12 | 0.4° | 0.2° |
| N16 | N15 | C13 | H6 | 180.0° | 179.7° |
| N16 | N15 | C13 | O14 | 177.8° | 179.7° |
| S09 | C10 | N11 | N12 | 179.8° | 180.0° |
| C10 | S09 | C05 | C04 | 87.8° | 85.1° |
| S09 | C10 | C19 | H5 | 0.3° | 0.0° |
| N11 | C10 | S09 | C05 | 158.4° | 5.2° |
| C10 | N11 | N12 | C13 | 179.8° | 179.7° |
| N11 | C10 | C19 | H5 | 179.9° | 179.8° |
| S09 | C05 | C04 | C03 | 180.0° | 180.0° |
| S09 | C05 | C04 | H2 | 0.0° | 0.1° |
| S09 | C05 | C06 | H3 | 0.5° | 0.3° |
| N11 | N12 | C13 | N15 | 179.8° | 179.7° |
| N11 | N12 | C13 | O14 | 1.9° | 0.3° |
| N12 | C13 | N15 | O14 | 178.2° | 180.0° |
| N12 | C13 | N15 | H6 | 179.6° | 180.0° |
| O14 | C13 | N15 | H6 | 2.3° | 0.0° |
| C05 | C04 | C03 | C02 | 1.1° | 0.0° |
| C05 | C04 | C03 | H2 | 180.0° | 179.9° |
| C05 | C04 | C03 | H1 | 178.9° | 180.0° |
| C04 | C05 | C06 | H3 | 178.8° | 179.8° |
| CL1 | C02 | C03 | C04 | 179.9° | 180.0° |
| CL1 | C02 | C03 | H1 | 0.1° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | H2 | 178.9° | 180.0° |
| H1 | C03 | C04 | H2 | 1.1° | 0.1° |
| H4 | C18 | C19 | H5 | 0.1° | 0.1° |
