WLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | S14 | sing | 1.76Å | 1.62Å | Aromatic |
| C13 | C12 | doub | 1.33Å | 1.42Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.63Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | C11 | doub | 1.33Å | 1.43Å | Aromatic |
| C10 | C01 | sing | 1.51Å | 1.54Å | |
| C01 | N02 | sing | 1.47Å | 1.47Å | |
| N02 | C03 | sing | 1.47Å | 1.47Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | N07 | sing | 1.32Å | 1.32Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C04 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N02 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S14 | C13 | C12 | 109.3° | 109.6° |
| C13 | S14 | C10 | 101.7° | 91.0° |
| S14 | C13 | H1 | 125.4° | 125.2° |
| C13 | C12 | C11 | 110.1° | 114.9° |
| C12 | C13 | H1 | 125.4° | 125.2° |
| C13 | C12 | H11 | 125.0° | 122.5° |
| S14 | C10 | C11 | 108.5° | 109.6° |
| S14 | C10 | C01 | 126.5° | 125.2° |
| C12 | C11 | C10 | 110.4° | 114.9° |
| C12 | C11 | H10 | 124.8° | 122.6° |
| C11 | C12 | H11 | 124.9° | 122.6° |
| C11 | C10 | C01 | 125.0° | 125.2° |
| C10 | C11 | H10 | 124.8° | 122.5° |
| C10 | C01 | N02 | 113.2° | 109.4° |
| C10 | C01 | H2 | 108.5° | 109.5° |
| C10 | C01 | H3 | 108.5° | 109.4° |
| C01 | N02 | C03 | 112.7° | 111.0° |
| N02 | C01 | H2 | 108.5° | 109.5° |
| N02 | C01 | H3 | 108.5° | 109.5° |
| C01 | N02 | H12 | 108.7° | 111.0° |
| N02 | C03 | C04 | 112.2° | 109.5° |
| N02 | C03 | H4 | 108.8° | 109.5° |
| N02 | C03 | H5 | 108.8° | 109.5° |
| C03 | N02 | H12 | 108.7° | 111.0° |
| C06 | C05 | C04 | 119.6° | 119.2° |
| C05 | C06 | N07 | 120.6° | 120.7° |
| C06 | C05 | H6 | 120.2° | 120.4° |
| C05 | C06 | H7 | 119.7° | 119.6° |
| C05 | C04 | C03 | 123.1° | 120.8° |
| C05 | C04 | C09 | 117.0° | 118.4° |
| C04 | C05 | H6 | 120.2° | 120.4° |
| C06 | N07 | C08 | 121.9° | 121.8° |
| N07 | C06 | H7 | 119.7° | 119.7° |
| N07 | C08 | C09 | 120.4° | 120.8° |
| N07 | C08 | H8 | 119.8° | 119.7° |
| C03 | C04 | C09 | 120.0° | 120.8° |
| C04 | C03 | H4 | 108.8° | 109.5° |
| C04 | C03 | H5 | 108.8° | 109.5° |
| C04 | C09 | C08 | 120.5° | 119.1° |
| C04 | C09 | H9 | 119.8° | 120.4° |
| C09 | C08 | H8 | 119.8° | 119.6° |
| C08 | C09 | H9 | 119.7° | 120.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S14 | C13 | C12 | H1 | 180.0° | 179.8° |
| S14 | C13 | C12 | C11 | 1.6° | 0.2° |
| C13 | S14 | C10 | C11 | 0.9° | 0.3° |
| C13 | S14 | C10 | C01 | 178.9° | 180.0° |
| S14 | C13 | C12 | H11 | 178.4° | 180.0° |
| C12 | C13 | S14 | C10 | 1.5° | 0.3° |
| C13 | C12 | C11 | H11 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H10 | 179.0° | 180.0° |
| S14 | C10 | C11 | C12 | 0.1° | 0.3° |
| S14 | C10 | C11 | C01 | 179.8° | 179.7° |
| S14 | C10 | C01 | N02 | 80.1° | 90.3° |
| C10 | S14 | C13 | H1 | 178.5° | 180.0° |
| S14 | C10 | C01 | H2 | 40.5° | 29.7° |
| S14 | C10 | C01 | H3 | 159.4° | 149.7° |
| S14 | C10 | C11 | H10 | 179.9° | 179.8° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C01 | 179.7° | 180.0° |
| C11 | C12 | C13 | H1 | 178.4° | 180.0° |
| C11 | C10 | C01 | N02 | 99.7° | 90.0° |
| C11 | C10 | C01 | H2 | 139.8° | 150.0° |
| C11 | C10 | C01 | H3 | 20.9° | 30.0° |
| C10 | C11 | C12 | H11 | 179.0° | 179.8° |
| C10 | C01 | N02 | H2 | 120.5° | 120.0° |
| C10 | C01 | N02 | H3 | 120.5° | 119.9° |
| C10 | C01 | N02 | C03 | 173.3° | 180.0° |
| C10 | C01 | H2 | H3 | 118.3° | 120.0° |
| C01 | C10 | C11 | H10 | 0.3° | 0.0° |
| C10 | C01 | N02 | H12 | 52.8° | 56.1° |
| C01 | N02 | C03 | H12 | 120.5° | 123.9° |
| C01 | N02 | C03 | C04 | 173.4° | 180.0° |
| N02 | C01 | H2 | H3 | 118.3° | 120.1° |
| C01 | N02 | C03 | H4 | 53.0° | 60.0° |
| C01 | N02 | C03 | H5 | 66.2° | 60.0° |
| N02 | C03 | C04 | C05 | 94.3° | 89.7° |
| N02 | C03 | C04 | H4 | 120.4° | 120.0° |
| N02 | C03 | C04 | H5 | 120.4° | 120.0° |
| N02 | C03 | C04 | C09 | 85.9° | 90.0° |
| C03 | N02 | C01 | H2 | 66.2° | 60.0° |
| C03 | N02 | C01 | H3 | 52.7° | 60.0° |
| N02 | C03 | H4 | H5 | 118.8° | 120.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C05 | C06 | N07 | H7 | 180.0° | 179.9° |
| C05 | C06 | N07 | C08 | 0.9° | 0.3° |
| C06 | C05 | C04 | C03 | 179.3° | 180.0° |
| C06 | C05 | C04 | C09 | 0.5° | 0.3° |
| C04 | C05 | C06 | N07 | 1.0° | 0.0° |
| C05 | C04 | C03 | C09 | 179.8° | 179.7° |
| C05 | C04 | C09 | C08 | 0.2° | 0.3° |
| C05 | C04 | C03 | H4 | 26.1° | 30.3° |
| C05 | C04 | C03 | H5 | 145.3° | 150.3° |
| C04 | C05 | C06 | H7 | 179.0° | 179.9° |
| C05 | C04 | C09 | H9 | 179.8° | 179.7° |
| C06 | N07 | C08 | C09 | 0.2° | 0.3° |
| N07 | C06 | C05 | H6 | 179.0° | 180.0° |
| C06 | N07 | C08 | H8 | 179.8° | 179.6° |
| N07 | C08 | C09 | C04 | 0.3° | 0.0° |
| N07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C08 | N07 | C06 | H7 | 179.1° | 179.7° |
| N07 | C08 | C09 | H9 | 179.7° | 180.0° |
| C03 | C04 | C09 | C08 | 180.0° | 180.0° |
| C04 | C03 | H4 | H5 | 118.8° | 120.0° |
| C03 | C04 | C05 | H6 | 0.6° | 0.0° |
| C03 | C04 | C09 | H9 | 0.0° | 0.0° |
| C04 | C03 | N02 | H12 | 66.1° | 56.1° |
| C04 | C09 | C08 | H9 | 180.0° | 180.0° |
| C09 | C04 | C03 | H4 | 153.7° | 150.0° |
| C09 | C04 | C03 | H5 | 34.5° | 30.0° |
| C09 | C04 | C05 | H6 | 179.6° | 179.7° |
| C04 | C09 | C08 | H8 | 179.7° | 180.0° |
| H1 | C13 | C12 | H11 | 1.5° | 0.2° |
| H2 | C01 | N02 | H12 | 173.3° | 176.1° |
| H3 | C01 | N02 | H12 | 67.8° | 63.9° |
| H4 | C03 | N02 | H12 | 173.5° | 64.0° |
| H5 | C03 | N02 | H12 | 54.3° | 176.1° |
| H6 | C05 | C06 | H7 | 1.0° | 0.0° |
| H8 | C08 | C09 | H9 | 0.3° | 0.0° |
| H10 | C11 | C12 | H11 | 1.0° | 0.2° |
