WON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | O04 | sing | 1.37Å | 1.35Å | |
| C02 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O06 | sing | 1.37Å | 1.38Å | |
| C03 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| O04 | C08 | sing | 1.44Å | 1.46Å | |
| C05 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| O06 | C08 | sing | 1.44Å | 1.43Å | |
| C07 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N13 | sing | 1.32Å | 1.30Å | Aromatic |
| C12 | N14 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.28Å | |
| N13 | N16 | doub | 1.29Å | 1.35Å | Aromatic |
| N14 | C17 | doub | 1.33Å | 1.28Å | Aromatic |
| N16 | C17 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.67Å | |
| C05 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C03 | H19 | sing | 1.08Å | 1.08Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H23 | sing | 1.08Å | 1.08Å | |
| O15 | H26 | sing | 0.97Å | 0.95Å | |
| S18 | H27 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 121.0° | 119.8° |
| C02 | C01 | O04 | 109.1° | 108.6° |
| C01 | C02 | C05 | 121.9° | 119.8° |
| C01 | C02 | O06 | 110.7° | 108.6° |
| C03 | C01 | O04 | 129.9° | 131.5° |
| C01 | C03 | C07 | 117.2° | 120.0° |
| C01 | C03 | H19 | 121.4° | 120.0° |
| C01 | O04 | C08 | 106.7° | 105.5° |
| C05 | C02 | O06 | 127.4° | 131.5° |
| C02 | C05 | C09 | 117.0° | 120.0° |
| C02 | C05 | H20 | 121.5° | 120.0° |
| C02 | O06 | C08 | 105.4° | 105.4° |
| C03 | C07 | C09 | 120.4° | 120.2° |
| C03 | C07 | C10 | 118.6° | 119.9° |
| C07 | C03 | H19 | 121.4° | 120.0° |
| O04 | C08 | O06 | 106.9° | 103.6° |
| O04 | C08 | H22 | 110.1° | 110.6° |
| O04 | C08 | H21 | 110.1° | 110.6° |
| C05 | C09 | C07 | 122.3° | 120.1° |
| C09 | C05 | H20 | 121.5° | 120.0° |
| C05 | C09 | H23 | 118.9° | 119.9° |
| O06 | C08 | H22 | 110.1° | 110.4° |
| O06 | C08 | H21 | 110.1° | 110.7° |
| C09 | C07 | C10 | 121.0° | 119.9° |
| C07 | C09 | H23 | 118.9° | 120.0° |
| C07 | C10 | C11 | 111.2° | 109.5° |
| C07 | C10 | H24 | 109.0° | 109.5° |
| C07 | C10 | H25 | 109.0° | 109.5° |
| C10 | C11 | C12 | 122.8° | 120.4° |
| C10 | C11 | N13 | 119.9° | 120.3° |
| C11 | C10 | H24 | 109.0° | 109.5° |
| C11 | C10 | H25 | 109.1° | 109.5° |
| C12 | C11 | N13 | 117.1° | 119.3° |
| C11 | C12 | N14 | 121.4° | 118.7° |
| C11 | C12 | O15 | 120.6° | 120.7° |
| C11 | N13 | N16 | 119.5° | 120.5° |
| N14 | C12 | O15 | 118.0° | 120.6° |
| C12 | N14 | C17 | 119.5° | 119.3° |
| C12 | O15 | H26 | 109.5° | 114.0° |
| N13 | N16 | C17 | 123.6° | 121.4° |
| N14 | C17 | N16 | 118.6° | 120.7° |
| N14 | C17 | S18 | 123.4° | 119.6° |
| N16 | C17 | S18 | 117.9° | 119.6° |
| C17 | S18 | H27 | 102.0° | 100.0° |
| H24 | C10 | H25 | 109.5° | 109.5° |
| H22 | C08 | H21 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | O04 | 178.2° | 179.8° |
| C01 | C02 | C05 | O06 | 179.6° | 180.0° |
| C02 | C01 | C03 | C07 | 2.1° | 0.1° |
| C02 | C01 | O04 | C08 | 7.3° | 17.3° |
| C01 | C02 | C05 | C09 | 3.7° | 0.0° |
| C01 | C02 | O06 | C08 | 5.9° | 17.6° |
| C01 | C02 | C05 | H20 | 176.2° | 180.0° |
| C02 | C01 | C03 | H19 | 177.9° | 179.9° |
| C03 | C01 | C02 | C05 | 0.1° | 0.1° |
| C03 | C01 | C02 | O06 | 179.6° | 180.0° |
| C01 | C03 | C07 | H19 | 180.0° | 179.8° |
| C03 | C01 | O04 | C08 | 174.3° | 162.5° |
| C01 | C03 | C07 | C09 | 0.1° | 0.2° |
| C01 | C03 | C07 | C10 | 179.2° | 180.0° |
| O04 | C01 | C02 | C05 | 178.7° | 179.8° |
| O04 | C01 | C02 | O06 | 1.0° | 0.2° |
| O04 | C01 | C03 | C07 | 179.7° | 179.7° |
| C01 | O04 | C08 | O06 | 10.9° | 27.3° |
| O04 | C01 | C03 | H19 | 0.4° | 0.1° |
| C01 | O04 | C08 | H22 | 108.7° | 145.7° |
| C01 | O04 | C08 | H21 | 130.5° | 91.4° |
| C02 | C05 | C09 | H20 | 180.0° | 180.0° |
| C05 | C02 | O06 | C08 | 174.5° | 162.4° |
| C02 | C05 | C09 | C07 | 5.8° | 0.1° |
| C02 | C05 | C09 | H23 | 174.2° | 180.0° |
| C02 | O06 | C08 | O04 | 10.1° | 27.4° |
| O06 | C02 | C05 | C09 | 176.6° | 180.0° |
| O06 | C02 | C05 | H20 | 3.4° | 0.0° |
| C02 | O06 | C08 | H22 | 109.5° | 145.9° |
| C02 | O06 | C08 | H21 | 129.7° | 91.2° |
| C03 | C07 | C09 | C05 | 4.0° | 0.2° |
| C03 | C07 | C09 | C10 | 179.0° | 179.8° |
| C03 | C07 | C10 | C11 | 62.2° | 90.2° |
| C03 | C07 | C10 | H24 | 177.6° | 29.8° |
| C03 | C07 | C10 | H25 | 58.1° | 149.8° |
| C03 | C07 | C09 | H23 | 176.0° | 179.9° |
| O04 | C08 | O06 | H22 | 119.6° | 118.5° |
| O04 | C08 | O06 | H21 | 119.6° | 118.6° |
| O04 | C08 | H22 | H21 | 121.2° | 122.9° |
| C05 | C09 | C07 | H23 | 180.0° | 179.9° |
| C05 | C09 | C07 | C10 | 175.1° | 180.0° |
| O06 | C08 | H22 | H21 | 121.2° | 123.0° |
| C09 | C07 | C10 | C11 | 118.8° | 90.1° |
| C07 | C09 | C05 | H20 | 174.2° | 179.9° |
| C09 | C07 | C10 | H24 | 1.5° | 150.0° |
| C09 | C07 | C10 | H25 | 121.0° | 30.0° |
| C09 | C07 | C03 | H19 | 179.9° | 180.0° |
| C07 | C10 | C11 | H24 | 120.3° | 120.0° |
| C07 | C10 | C11 | H25 | 120.3° | 120.0° |
| C07 | C10 | C11 | C12 | 87.3° | 90.0° |
| C07 | C10 | C11 | N13 | 88.3° | 90.3° |
| C07 | C10 | H24 | H25 | 119.2° | 120.0° |
| C10 | C07 | C03 | H19 | 0.8° | 0.2° |
| C10 | C07 | C09 | H23 | 4.9° | 0.1° |
| C10 | C11 | C12 | N13 | 175.8° | 179.7° |
| C10 | C11 | C12 | N14 | 179.4° | 180.0° |
| C10 | C11 | C12 | O15 | 2.8° | 0.0° |
| C10 | C11 | N13 | N16 | 177.7° | 180.0° |
| C11 | C10 | H24 | H25 | 119.2° | 120.0° |
| C11 | C12 | N14 | O15 | 177.9° | 180.0° |
| C12 | C11 | N13 | N16 | 1.8° | 0.3° |
| C11 | C12 | N14 | C17 | 1.5° | 0.0° |
| C12 | C11 | C10 | H24 | 33.0° | 30.0° |
| C12 | C11 | C10 | H25 | 152.4° | 150.0° |
| C11 | C12 | O15 | H26 | 177.9° | 90.0° |
| N13 | C11 | C12 | N14 | 3.6° | 0.3° |
| N13 | C11 | C12 | O15 | 178.5° | 179.7° |
| C11 | N13 | N16 | C17 | 2.0° | 0.0° |
| N13 | C11 | C10 | H24 | 151.4° | 149.7° |
| N13 | C11 | C10 | H25 | 31.9° | 29.7° |
| C12 | N14 | C17 | N16 | 2.3° | 0.3° |
| C12 | N14 | C17 | S18 | 178.1° | 180.0° |
| N14 | C12 | O15 | H26 | 0.0° | 90.1° |
| O15 | C12 | N14 | C17 | 179.4° | 180.0° |
| N13 | N16 | C17 | N14 | 4.2° | 0.3° |
| N13 | N16 | C17 | S18 | 179.7° | 180.0° |
| N14 | C17 | N16 | S18 | 176.0° | 179.7° |
| N14 | C17 | S18 | H27 | 0.0° | 90.0° |
| N16 | C17 | S18 | H27 | 175.8° | 89.7° |
| H20 | C05 | C09 | H23 | 5.9° | 0.0° |
