WMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N10 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.32Å | 1.32Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.36Å | |
| C12 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.45Å | |
| N07 | C06 | sing | 1.46Å | 1.46Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.34Å | 1.41Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.46Å | Aromatic |
| C05 | S15 | sing | 1.76Å | 1.60Å | Aromatic |
| N03 | C02 | doub | 1.29Å | 1.38Å | Aromatic |
| S15 | C02 | sing | 1.71Å | 1.62Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| 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 | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N07 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C11 | C12 | 121.0° | 120.9° |
| C11 | N10 | C09 | 121.4° | 121.8° |
| N10 | C11 | H8 | 119.5° | 119.5° |
| C11 | C12 | F13 | 121.8° | 120.4° |
| C11 | C12 | C14 | 119.2° | 119.2° |
| C12 | C11 | H8 | 119.5° | 119.5° |
| N10 | C09 | C08 | 120.6° | 120.7° |
| N10 | C09 | H7 | 119.7° | 119.6° |
| C09 | C08 | C14 | 119.3° | 119.1° |
| C09 | C08 | N07 | 120.4° | 120.4° |
| C08 | C09 | H7 | 119.7° | 119.7° |
| F13 | C12 | C14 | 118.9° | 120.4° |
| C12 | C14 | C08 | 118.5° | 118.4° |
| C12 | C14 | H9 | 120.7° | 120.8° |
| C14 | C08 | N07 | 120.3° | 120.5° |
| C08 | C14 | H9 | 120.7° | 120.9° |
| C08 | N07 | C06 | 119.9° | 120.0° |
| C08 | N07 | H10 | 106.8° | 120.0° |
| N07 | C06 | C05 | 111.9° | 109.5° |
| N07 | C06 | H5 | 108.9° | 109.5° |
| N07 | C06 | H6 | 108.9° | 109.5° |
| C06 | N07 | H10 | 106.8° | 120.0° |
| C06 | C05 | C04 | 124.3° | 126.0° |
| C06 | C05 | S15 | 125.4° | 126.0° |
| C05 | C06 | H5 | 108.9° | 109.5° |
| C05 | C06 | H6 | 108.8° | 109.5° |
| C05 | C04 | N03 | 109.6° | 114.5° |
| C04 | C05 | S15 | 110.3° | 107.9° |
| C05 | C04 | H4 | 125.2° | 122.8° |
| C04 | N03 | C02 | 111.3° | 117.1° |
| N03 | C04 | H4 | 125.2° | 122.7° |
| C05 | S15 | C02 | 98.6° | 90.3° |
| N03 | C02 | S15 | 110.2° | 110.2° |
| N03 | C02 | C01 | 124.0° | 124.9° |
| S15 | C02 | C01 | 125.9° | 124.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C11 | C12 | H8 | 180.0° | 179.8° |
| C11 | N10 | C09 | C08 | 0.2° | 0.0° |
| N10 | C11 | C12 | F13 | 179.7° | 180.0° |
| N10 | C11 | C12 | C14 | 0.0° | 0.5° |
| C11 | N10 | C09 | H7 | 179.8° | 180.0° |
| C12 | C11 | N10 | C09 | 0.2° | 0.2° |
| C11 | C12 | F13 | C14 | 179.7° | 179.5° |
| C11 | C12 | C14 | C08 | 0.1° | 0.5° |
| C11 | C12 | C14 | H9 | 179.9° | 179.4° |
| N10 | C09 | C08 | H7 | 180.0° | 180.0° |
| N10 | C09 | C08 | C14 | 0.0° | 0.0° |
| N10 | C09 | C08 | N07 | 179.9° | 179.7° |
| C09 | N10 | C11 | H8 | 179.8° | 180.0° |
| C09 | C08 | C14 | C12 | 0.1° | 0.3° |
| C09 | C08 | C14 | N07 | 179.9° | 179.7° |
| C09 | C08 | N07 | C06 | 176.1° | 0.3° |
| C09 | C08 | C14 | H9 | 179.9° | 179.6° |
| C09 | C08 | N07 | H10 | 54.6° | 179.8° |
| F13 | C12 | C14 | C08 | 179.8° | 180.0° |
| F13 | C12 | C11 | H8 | 0.3° | 0.2° |
| F13 | C12 | C14 | H9 | 0.2° | 0.1° |
| C12 | C14 | C08 | H9 | 180.0° | 179.9° |
| C12 | C14 | C08 | N07 | 180.0° | 179.9° |
| C14 | C12 | C11 | H8 | 180.0° | 179.7° |
| C14 | C08 | N07 | C06 | 3.8° | 180.0° |
| C14 | C08 | C09 | H7 | 180.0° | 180.0° |
| C14 | C08 | N07 | H10 | 125.3° | 0.1° |
| C08 | N07 | C06 | H10 | 121.5° | 179.9° |
| C08 | N07 | C06 | C05 | 179.9° | 180.0° |
| C08 | N07 | C06 | H5 | 59.5° | 60.0° |
| C08 | N07 | C06 | H6 | 59.7° | 60.0° |
| N07 | C08 | C09 | H7 | 0.1° | 0.3° |
| N07 | C08 | C14 | H9 | 0.0° | 0.0° |
| N07 | C06 | C05 | H5 | 120.4° | 120.0° |
| N07 | C06 | C05 | H6 | 120.4° | 120.0° |
| N07 | C06 | C05 | C04 | 82.8° | 90.0° |
| N07 | C06 | C05 | S15 | 97.8° | 89.9° |
| N07 | C06 | H5 | H6 | 118.9° | 120.0° |
| C06 | C05 | C04 | S15 | 179.4° | 180.0° |
| C06 | C05 | C04 | N03 | 179.9° | 180.0° |
| C06 | C05 | S15 | C02 | 180.0° | 179.9° |
| C06 | C05 | C04 | H4 | 0.1° | 0.0° |
| C05 | C06 | H5 | H6 | 118.8° | 120.0° |
| C05 | C06 | N07 | H10 | 58.6° | 0.1° |
| C05 | C04 | N03 | H4 | 180.0° | 180.0° |
| C05 | C04 | N03 | C02 | 0.1° | 0.1° |
| C04 | C05 | S15 | C02 | 0.5° | 0.2° |
| C04 | C05 | C06 | H5 | 37.6° | 150.0° |
| C04 | C05 | C06 | H6 | 156.8° | 30.0° |
| N03 | C04 | C05 | S15 | 0.4° | 0.1° |
| C04 | N03 | C02 | S15 | 0.3° | 0.3° |
| C04 | N03 | C02 | C01 | 179.5° | 180.0° |
| C05 | S15 | C02 | N03 | 0.5° | 0.2° |
| C05 | S15 | C02 | C01 | 179.3° | 179.9° |
| S15 | C05 | C04 | H4 | 179.6° | 180.0° |
| S15 | C05 | C06 | H5 | 141.8° | 30.1° |
| S15 | C05 | C06 | H6 | 22.6° | 150.1° |
| N03 | C02 | S15 | C01 | 179.8° | 179.7° |
| N03 | C02 | C01 | H1 | 0.0° | 90.1° |
| N03 | C02 | C01 | H2 | 120.0° | 149.9° |
| N03 | C02 | C01 | H3 | 120.0° | 29.9° |
| C02 | N03 | C04 | H4 | 179.9° | 179.8° |
| S15 | C02 | C01 | H1 | 179.8° | 90.3° |
| S15 | C02 | C01 | H2 | 60.3° | 29.7° |
| S15 | C02 | C01 | H3 | 59.8° | 149.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C06 | N07 | H10 | 179.0° | 119.9° |
| H6 | C06 | N07 | H10 | 61.8° | 120.1° |
