WCY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | S32 | sing | 1.71Å | 1.70Å | Aromatic |
| C31 | C30 | doub | 1.35Å | 1.36Å | Aromatic |
| S32 | C33 | sing | 1.71Å | 1.71Å | Aromatic |
| O29 | C28 | doub | 1.22Å | 1.23Å | |
| C30 | C28 | sing | 1.47Å | 1.48Å | |
| C30 | N34 | sing | 1.34Å | 1.38Å | Aromatic |
| C28 | N27 | sing | 1.35Å | 1.36Å | |
| C33 | N34 | doub | 1.29Å | 1.29Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N27 | C24 | sing | 1.40Å | 1.42Å | |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.41Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| N20 | C18 | sing | 1.35Å | 1.35Å | |
| N17 | C18 | sing | 1.35Å | 1.34Å | |
| N17 | C2 | sing | 1.47Å | 1.46Å | |
| C18 | S19 | doub | 1.71Å | 1.68Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| F15 | C13 | sing | 1.40Å | 1.33Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| F16 | C13 | sing | 1.40Å | 1.33Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C5 | sing | 1.51Å | 1.49Å | |
| C13 | F14 | sing | 1.40Å | 1.33Å | |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| F11 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | F10 | sing | 1.40Å | 1.33Å | |
| C9 | F12 | sing | 1.40Å | 1.33Å | |
| C33 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S32 | C31 | C30 | 110.3° | 108.8° |
| C31 | S32 | C33 | 88.5° | 91.2° |
| S32 | C31 | H13 | 124.8° | 125.6° |
| C31 | C30 | C28 | 123.6° | 123.1° |
| C31 | C30 | N34 | 115.8° | 113.8° |
| C30 | C31 | H13 | 124.8° | 125.7° |
| S32 | C33 | N34 | 117.3° | 110.5° |
| S32 | C33 | H1 | 121.3° | 124.7° |
| O29 | C28 | C30 | 121.2° | 120.0° |
| O29 | C28 | N27 | 124.6° | 120.1° |
| C28 | C30 | N34 | 120.6° | 123.1° |
| C30 | C28 | N27 | 114.2° | 120.0° |
| C30 | N34 | C33 | 108.0° | 115.7° |
| C28 | N27 | C24 | 128.6° | 119.9° |
| C28 | N27 | H16 | 115.7° | 120.1° |
| N34 | C33 | H1 | 121.3° | 124.7° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C23 | C22 | C21 | 120.3° | 120.0° |
| C23 | C22 | H10 | 119.8° | 120.0° |
| C22 | C23 | H11 | 119.8° | 120.0° |
| C23 | C24 | N27 | 122.5° | 120.0° |
| C23 | C24 | C25 | 119.2° | 120.0° |
| C24 | C23 | H11 | 119.8° | 120.0° |
| N27 | C24 | C25 | 118.3° | 120.0° |
| C24 | N27 | H16 | 115.7° | 120.0° |
| C22 | C21 | N20 | 119.2° | 120.0° |
| C22 | C21 | C26 | 119.3° | 120.0° |
| C21 | C22 | H10 | 119.8° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C24 | C25 | H12 | 119.8° | 120.0° |
| N20 | C21 | C26 | 121.5° | 120.0° |
| C21 | N20 | C18 | 131.2° | 120.0° |
| C21 | N20 | H15 | 114.4° | 119.9° |
| C21 | C26 | C25 | 120.3° | 120.0° |
| C21 | C26 | H5 | 119.8° | 120.0° |
| C25 | C26 | H5 | 119.8° | 120.0° |
| C26 | C25 | H12 | 119.8° | 120.0° |
| N20 | C18 | N17 | 112.8° | 120.0° |
| N20 | C18 | S19 | 124.2° | 120.0° |
| C18 | N20 | H15 | 114.4° | 120.1° |
| C18 | N17 | C2 | 125.5° | 120.0° |
| N17 | C18 | S19 | 123.0° | 120.0° |
| C18 | N17 | H14 | 117.3° | 120.0° |
| N17 | C2 | C1 | 109.0° | 109.5° |
| N17 | C2 | C3 | 111.3° | 109.5° |
| N17 | C2 | H9 | 108.6° | 109.5° |
| C2 | N17 | H14 | 117.2° | 120.0° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 107.8° | 109.5° |
| F15 | C13 | F16 | 106.0° | 109.5° |
| F15 | C13 | C5 | 112.7° | 109.5° |
| F15 | C13 | F14 | 106.1° | 109.5° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | C8 | 120.9° | 120.0° |
| C3 | C2 | H9 | 107.9° | 109.5° |
| F16 | C13 | C5 | 112.6° | 109.4° |
| F16 | C13 | F14 | 106.2° | 109.5° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C4 | C3 | C8 | 118.5° | 120.0° |
| C3 | C4 | H2 | 119.5° | 120.0° |
| C4 | C5 | C13 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H2 | 119.5° | 120.0° |
| C5 | C13 | F14 | 112.7° | 109.5° |
| C13 | C5 | C6 | 119.9° | 120.0° |
| C3 | C8 | C7 | 121.0° | 120.0° |
| C3 | C8 | H4 | 119.5° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C8 | C7 | C6 | 120.2° | 120.0° |
| C8 | C7 | C9 | 119.9° | 120.0° |
| C7 | C8 | H4 | 119.5° | 120.0° |
| C6 | C7 | C9 | 120.0° | 120.0° |
| C7 | C6 | H3 | 120.3° | 120.0° |
| C7 | C9 | F11 | 112.6° | 109.4° |
| C7 | C9 | F10 | 112.7° | 109.4° |
| C7 | C9 | F12 | 112.7° | 109.5° |
| F11 | C9 | F10 | 106.0° | 109.5° |
| F11 | C9 | F12 | 106.1° | 109.5° |
| F10 | C9 | F12 | 106.2° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S32 | C31 | C30 | H13 | 180.0° | 179.8° |
| S32 | C31 | C30 | C28 | 179.2° | 180.0° |
| S32 | C31 | C30 | N34 | 0.2° | 0.4° |
| C31 | S32 | C33 | N34 | 0.1° | 0.0° |
| C31 | S32 | C33 | H1 | 179.9° | 179.7° |
| C30 | C31 | S32 | C33 | 0.0° | 0.2° |
| C31 | C30 | C28 | O29 | 0.5° | 0.5° |
| C31 | C30 | C28 | N34 | 179.4° | 179.5° |
| C31 | C30 | C28 | N27 | 179.6° | 179.5° |
| C31 | C30 | N34 | C33 | 0.3° | 0.4° |
| S32 | C33 | N34 | C30 | 0.3° | 0.2° |
| S32 | C33 | N34 | H1 | 180.0° | 179.8° |
| C33 | S32 | C31 | H13 | 180.0° | 180.0° |
| O29 | C28 | C30 | N27 | 179.8° | 180.0° |
| O29 | C28 | C30 | N34 | 178.9° | 180.0° |
| O29 | C28 | N27 | C24 | 0.2° | 5.5° |
| O29 | C28 | N27 | H16 | 179.8° | 174.4° |
| C28 | C30 | N34 | C33 | 179.2° | 180.0° |
| C30 | C28 | N27 | C24 | 180.0° | 174.4° |
| C28 | C30 | C31 | H13 | 0.8° | 0.3° |
| C30 | C28 | N27 | H16 | 0.1° | 5.6° |
| N34 | C30 | C28 | N27 | 1.0° | 0.0° |
| C30 | N34 | C33 | H1 | 179.8° | 180.0° |
| N34 | C30 | C31 | H13 | 179.8° | 179.8° |
| C28 | N27 | C24 | C23 | 0.1° | 146.3° |
| C28 | N27 | C24 | H16 | 180.0° | 179.9° |
| C28 | N27 | C24 | C25 | 179.5° | 34.0° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C22 | C23 | C24 | N27 | 179.6° | 180.0° |
| C23 | C22 | C21 | H10 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C23 | C22 | C21 | N20 | 179.2° | 180.0° |
| C23 | C22 | C21 | C26 | 0.1° | 0.2° |
| C23 | C24 | N27 | C25 | 179.7° | 179.7° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C24 | C23 | C22 | H10 | 179.8° | 179.9° |
| C23 | C24 | C25 | H12 | 179.7° | 180.0° |
| C23 | C24 | N27 | H16 | 179.9° | 33.6° |
| N27 | C24 | C25 | C26 | 179.4° | 180.0° |
| N27 | C24 | C23 | H11 | 0.4° | 0.0° |
| N27 | C24 | C25 | H12 | 0.6° | 0.4° |
| C22 | C21 | N20 | C26 | 179.2° | 179.8° |
| C22 | C21 | C26 | C25 | 0.2° | 0.2° |
| C22 | C21 | N20 | C18 | 135.5° | 138.8° |
| C22 | C21 | C26 | H5 | 179.8° | 179.8° |
| C21 | C22 | C23 | H11 | 179.9° | 179.9° |
| C22 | C21 | N20 | H15 | 44.5° | 41.2° |
| C24 | C25 | C26 | C21 | 0.3° | 0.0° |
| C24 | C25 | C26 | H12 | 180.0° | 179.7° |
| C24 | C25 | C26 | H5 | 179.7° | 180.0° |
| C25 | C24 | C23 | H11 | 180.0° | 179.7° |
| C25 | C24 | N27 | H16 | 0.5° | 146.1° |
| N20 | C21 | C26 | C25 | 179.4° | 180.0° |
| C21 | N20 | C18 | H15 | 180.0° | 180.0° |
| C21 | N20 | C18 | N17 | 179.6° | 174.4° |
| C21 | N20 | C18 | S19 | 0.9° | 5.5° |
| N20 | C21 | C26 | H5 | 0.6° | 0.0° |
| N20 | C21 | C22 | H10 | 0.9° | 0.1° |
| C21 | C26 | C25 | H5 | 180.0° | 180.0° |
| C26 | C21 | N20 | C18 | 45.3° | 41.4° |
| C26 | C21 | C22 | H10 | 179.9° | 179.7° |
| C21 | C26 | C25 | H12 | 179.6° | 179.7° |
| C26 | C21 | N20 | H15 | 134.7° | 138.6° |
| N20 | C18 | N17 | S19 | 179.5° | 179.9° |
| N20 | C18 | N17 | C2 | 179.6° | 180.0° |
| N20 | C18 | N17 | H14 | 0.4° | 0.1° |
| C18 | N17 | C2 | H14 | 180.0° | 179.9° |
| C18 | N17 | C2 | C1 | 152.8° | 85.0° |
| C18 | N17 | C2 | C3 | 83.0° | 155.0° |
| C18 | N17 | C2 | H9 | 35.6° | 35.1° |
| N17 | C18 | N20 | H15 | 0.4° | 5.6° |
| C2 | N17 | C18 | S19 | 0.9° | 0.1° |
| N17 | C2 | C1 | C3 | 123.7° | 120.0° |
| N17 | C2 | C1 | H9 | 117.7° | 120.0° |
| N17 | C2 | C3 | H9 | 119.0° | 120.0° |
| N17 | C2 | C3 | C4 | 87.2° | 140.0° |
| N17 | C2 | C3 | C8 | 91.6° | 40.0° |
| N17 | C2 | C1 | H6 | 180.0° | 60.0° |
| N17 | C2 | C1 | H7 | 60.0° | 60.0° |
| N17 | C2 | C1 | H8 | 60.0° | 180.0° |
| S19 | C18 | N17 | H14 | 179.1° | 180.0° |
| S19 | C18 | N20 | H15 | 179.1° | 174.5° |
| C1 | C2 | C3 | H9 | 118.6° | 120.1° |
| C1 | C2 | C3 | C4 | 35.3° | 100.0° |
| C1 | C2 | C3 | C8 | 145.9° | 79.9° |
| C2 | C1 | H6 | H7 | 120.0° | 120.1° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | N17 | H14 | 27.2° | 94.9° |
| F15 | C13 | F16 | C5 | 123.7° | 120.0° |
| F15 | C13 | F16 | F14 | 112.6° | 120.1° |
| F15 | C13 | C5 | C4 | 14.9° | 150.0° |
| F15 | C13 | C5 | F14 | 120.1° | 120.0° |
| F15 | C13 | C5 | C6 | 165.4° | 30.0° |
| C2 | C3 | C4 | C8 | 178.8° | 179.9° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C8 | C7 | 178.4° | 180.0° |
| C2 | C3 | C4 | H2 | 1.4° | 0.3° |
| C2 | C3 | C8 | H4 | 1.6° | 0.1° |
| C3 | C2 | C1 | H6 | 56.3° | 180.0° |
| C3 | C2 | C1 | H7 | 176.3° | 60.0° |
| C3 | C2 | C1 | H8 | 63.7° | 60.0° |
| C3 | C2 | N17 | H14 | 97.1° | 25.0° |
| F16 | C13 | C5 | C4 | 105.0° | 30.0° |
| F16 | C13 | C5 | F14 | 120.1° | 120.0° |
| F16 | C13 | C5 | C6 | 74.7° | 150.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C13 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C7 | 0.4° | 0.0° |
| C4 | C3 | C8 | H4 | 179.6° | 180.0° |
| C4 | C3 | C2 | H9 | 153.9° | 20.1° |
| C4 | C5 | C13 | C6 | 179.7° | 180.0° |
| C4 | C5 | C13 | F14 | 135.0° | 90.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.1° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C13 | C5 | C6 | C7 | 179.6° | 180.0° |
| C13 | C5 | C4 | H2 | 0.3° | 0.3° |
| C13 | C5 | C6 | H3 | 0.3° | 0.1° |
| F14 | C13 | C5 | C6 | 45.4° | 90.0° |
| C3 | C8 | C7 | H4 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 0.4° | 0.0° |
| C3 | C8 | C7 | C9 | 178.7° | 179.9° |
| C8 | C3 | C4 | H2 | 179.8° | 179.8° |
| C8 | C3 | C2 | H9 | 27.3° | 160.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 178.9° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C9 | 179.1° | 179.9° |
| C8 | C7 | C9 | F11 | 72.3° | 60.1° |
| C8 | C7 | C9 | F10 | 167.9° | 179.9° |
| C8 | C7 | C9 | F12 | 47.7° | 59.9° |
| C8 | C7 | C6 | H3 | 179.8° | 179.9° |
| C6 | C7 | C9 | F11 | 106.9° | 120.0° |
| C6 | C7 | C9 | F10 | 13.0° | 0.0° |
| C6 | C7 | C9 | F12 | 133.1° | 120.0° |
| C6 | C7 | C8 | H4 | 179.6° | 179.9° |
| C7 | C9 | F11 | F10 | 123.7° | 119.9° |
| C7 | C9 | F11 | F12 | 123.8° | 120.0° |
| C7 | C9 | F10 | F12 | 123.8° | 120.0° |
| C9 | C7 | C6 | H3 | 1.1° | 0.0° |
| C9 | C7 | C8 | H4 | 1.3° | 0.0° |
| F11 | C9 | F10 | F12 | 112.5° | 120.1° |
| H5 | C26 | C25 | H12 | 0.4° | 0.3° |
| H6 | C1 | H7 | H8 | 120.0° | 119.9° |
| H6 | C1 | C2 | H9 | 62.4° | 60.0° |
| H7 | C1 | C2 | H9 | 57.7° | 180.0° |
| H8 | C1 | C2 | H9 | 177.7° | 60.0° |
| H9 | C2 | N17 | H14 | 144.4° | 145.0° |
| H10 | C22 | C23 | H11 | 0.1° | 0.0° |
