WLM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.48Å | 1.46Å | |
| C2 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.40Å | |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N8 | sing | 1.35Å | 1.35Å | |
| C4 | O9 | doub | 1.22Å | 1.24Å | |
| C5 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O6 | C11 | sing | 1.43Å | 1.42Å | |
| C7 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.71Å | |
| N8 | C13 | sing | 1.46Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.78Å | |
| S21 | N22 | sing | 1.66Å | 1.75Å | |
| S21 | O23 | doub | 1.42Å | 1.43Å | |
| S21 | O24 | doub | 1.42Å | 1.43Å | |
| N22 | C25 | sing | 1.39Å | 1.43Å | |
| C25 | S26 | sing | 1.76Å | 1.73Å | Aromatic |
| C25 | N27 | doub | 1.30Å | 1.31Å | Aromatic |
| S26 | C28 | sing | 1.76Å | 1.74Å | Aromatic |
| N27 | N29 | sing | 1.26Å | 1.39Å | Aromatic |
| C28 | N29 | doub | 1.29Å | 1.28Å | Aromatic |
| C28 | C30 | sing | 1.51Å | 1.54Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.0° | 119.6° |
| C2 | C1 | C4 | 122.9° | 120.2° |
| C1 | C2 | C5 | 119.2° | 119.7° |
| C1 | C2 | O6 | 118.6° | 120.1° |
| C3 | C1 | C4 | 117.1° | 120.1° |
| C1 | C3 | C7 | 119.2° | 119.9° |
| C1 | C3 | H3 | 120.4° | 120.1° |
| C1 | C4 | N8 | 117.3° | 120.0° |
| C1 | C4 | O9 | 120.3° | 119.9° |
| C5 | C2 | O6 | 122.2° | 120.2° |
| C2 | C5 | C10 | 120.8° | 120.1° |
| C2 | C5 | H5 | 119.6° | 120.0° |
| C2 | O6 | C11 | 116.0° | 117.0° |
| C3 | C7 | C10 | 122.1° | 120.3° |
| C3 | C7 | CL | 118.3° | 119.9° |
| C7 | C3 | H3 | 120.4° | 120.0° |
| N8 | C4 | O9 | 122.4° | 120.0° |
| C4 | N8 | C13 | 121.2° | 120.0° |
| C4 | N8 | H8 | 119.4° | 120.0° |
| C5 | C10 | C7 | 118.7° | 120.4° |
| C10 | C5 | H5 | 119.6° | 119.9° |
| C5 | C10 | H10 | 120.7° | 119.8° |
| O6 | C11 | H111 | 109.5° | 109.5° |
| O6 | C11 | H112 | 109.5° | 109.5° |
| O6 | C11 | H113 | 109.5° | 109.5° |
| C10 | C7 | CL | 119.7° | 119.9° |
| C7 | C10 | H10 | 120.7° | 119.8° |
| N8 | C13 | C14 | 110.3° | 109.5° |
| C13 | N8 | H8 | 119.4° | 120.0° |
| N8 | C13 | H131 | 109.2° | 109.5° |
| N8 | C13 | H132 | 109.0° | 109.5° |
| C13 | C14 | C15 | 112.4° | 109.4° |
| C14 | C13 | H131 | 109.2° | 109.4° |
| C14 | C13 | H132 | 109.0° | 109.5° |
| C13 | C14 | H141 | 108.5° | 109.5° |
| C13 | C14 | H142 | 107.8° | 109.5° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C14 | C15 | C17 | 120.4° | 120.0° |
| C15 | C14 | H141 | 108.5° | 109.5° |
| C15 | C14 | H142 | 107.9° | 109.5° |
| C16 | C15 | C17 | 118.6° | 120.0° |
| C15 | C16 | C18 | 120.8° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C15 | C17 | C19 | 120.8° | 120.0° |
| C15 | C17 | H17 | 119.6° | 120.0° |
| C16 | C18 | C20 | 119.9° | 120.0° |
| C18 | C16 | H16 | 119.6° | 120.0° |
| C16 | C18 | H18 | 120.1° | 120.0° |
| C17 | C19 | C20 | 120.2° | 120.0° |
| C19 | C17 | H17 | 119.6° | 120.0° |
| C17 | C19 | H19 | 119.9° | 120.0° |
| C18 | C20 | C19 | 119.7° | 120.0° |
| C18 | C20 | S21 | 120.0° | 120.0° |
| C20 | C18 | H18 | 120.1° | 120.0° |
| C19 | C20 | S21 | 120.2° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C20 | S21 | N22 | 110.4° | 107.2° |
| C20 | S21 | O23 | 108.6° | 106.4° |
| C20 | S21 | O24 | 110.4° | 106.4° |
| N22 | S21 | O23 | 102.5° | 106.4° |
| N22 | S21 | O24 | 106.1° | 106.4° |
| S21 | N22 | C25 | 114.6° | 120.0° |
| S21 | N22 | H22 | 107.8° | 120.0° |
| O23 | S21 | O24 | 118.4° | 123.2° |
| N22 | C25 | S26 | 124.9° | 126.2° |
| N22 | C25 | N27 | 122.7° | 126.1° |
| C25 | N22 | H22 | 107.8° | 120.0° |
| S26 | C25 | N27 | 112.4° | 107.7° |
| C25 | S26 | C28 | 87.8° | 88.9° |
| C25 | N27 | N29 | 113.4° | 117.6° |
| S26 | C28 | N29 | 113.7° | 107.9° |
| S26 | C28 | C30 | 122.5° | 126.1° |
| N27 | N29 | C28 | 112.8° | 117.9° |
| N29 | C28 | C30 | 123.8° | 126.0° |
| C28 | C30 | C31 | 109.8° | 109.5° |
| C28 | C30 | C32 | 110.0° | 109.5° |
| C28 | C30 | H30 | 109.5° | 109.5° |
| C31 | C30 | C32 | 111.3° | 109.5° |
| C31 | C30 | H30 | 108.2° | 109.5° |
| C30 | C31 | H311 | 109.5° | 109.4° |
| C30 | C31 | H312 | 109.5° | 109.4° |
| C30 | C31 | H313 | 109.4° | 109.4° |
| C32 | C30 | H30 | 108.0° | 109.4° |
| C30 | C32 | H321 | 109.5° | 109.5° |
| C30 | C32 | H322 | 109.5° | 109.4° |
| C30 | C32 | H323 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H131 | C13 | H132 | 110.1° | 109.5° |
| H141 | C14 | H142 | 111.8° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.4° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.4° | 109.4° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.8° | 179.7° |
| C1 | C2 | C5 | O6 | 179.6° | 179.9° |
| C2 | C1 | C3 | C7 | 0.6° | 0.0° |
| C2 | C1 | C4 | N8 | 9.8° | 180.0° |
| C2 | C1 | C4 | O9 | 169.4° | 0.0° |
| C1 | C2 | C5 | C10 | 0.5° | 0.1° |
| C1 | C2 | O6 | C11 | 157.2° | 180.0° |
| C2 | C1 | C3 | H3 | 179.4° | 180.0° |
| C1 | C2 | C5 | H5 | 179.5° | 180.0° |
| C3 | C1 | C2 | C5 | 1.1° | 0.0° |
| C3 | C1 | C2 | O6 | 179.2° | 180.0° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C3 | C1 | C4 | N8 | 170.5° | 0.3° |
| C3 | C1 | C4 | O9 | 10.4° | 179.7° |
| C1 | C3 | C7 | C10 | 0.6° | 0.0° |
| C1 | C3 | C7 | CL | 179.8° | 180.0° |
| C4 | C1 | C2 | C5 | 178.7° | 179.7° |
| C4 | C1 | C2 | O6 | 1.0° | 0.3° |
| C4 | C1 | C3 | C7 | 179.2° | 179.7° |
| C1 | C4 | N8 | O9 | 179.2° | 179.9° |
| C1 | C4 | N8 | C13 | 152.1° | 180.0° |
| C4 | C1 | C3 | H3 | 0.8° | 0.3° |
| C1 | C4 | N8 | H8 | 28.0° | 0.0° |
| C2 | C5 | C10 | H5 | 180.0° | 180.0° |
| C5 | C2 | O6 | C11 | 22.4° | 0.0° |
| C2 | C5 | C10 | C7 | 0.6° | 0.1° |
| C2 | C5 | C10 | H10 | 179.4° | 180.0° |
| O6 | C2 | C5 | C10 | 179.8° | 180.0° |
| O6 | C2 | C5 | H5 | 0.2° | 0.0° |
| C2 | O6 | C11 | H111 | 7.9° | 60.0° |
| C2 | O6 | C11 | H112 | 127.9° | 60.0° |
| C2 | O6 | C11 | H113 | 112.1° | 180.0° |
| C3 | C7 | C10 | C5 | 1.2° | 0.0° |
| C3 | C7 | C10 | CL | 179.6° | 179.9° |
| C3 | C7 | C10 | H10 | 178.8° | 180.0° |
| C4 | N8 | C13 | H8 | 180.0° | 179.9° |
| C4 | N8 | C13 | C14 | 177.4° | 180.0° |
| C4 | N8 | C13 | H131 | 62.6° | 60.1° |
| C4 | N8 | C13 | H132 | 57.8° | 60.0° |
| O9 | C4 | N8 | C13 | 27.1° | 0.1° |
| O9 | C4 | N8 | H8 | 152.9° | 180.0° |
| C5 | C10 | C7 | H10 | 180.0° | 179.9° |
| C5 | C10 | C7 | CL | 179.3° | 180.0° |
| O6 | C11 | H111 | H112 | 120.0° | 120.0° |
| O6 | C11 | H111 | H113 | 120.0° | 120.0° |
| O6 | C11 | H112 | H113 | 120.0° | 120.1° |
| C10 | C7 | C3 | H3 | 179.4° | 180.0° |
| C7 | C10 | C5 | H5 | 179.4° | 180.0° |
| CL | C7 | C3 | H3 | 0.1° | 0.1° |
| CL | C7 | C10 | H10 | 0.8° | 0.1° |
| N8 | C13 | C14 | H131 | 120.0° | 120.0° |
| N8 | C13 | C14 | H132 | 119.7° | 120.1° |
| N8 | C13 | C14 | C15 | 69.0° | 180.0° |
| N8 | C13 | H131 | H132 | 119.7° | 120.1° |
| N8 | C13 | C14 | H141 | 171.1° | 60.0° |
| N8 | C13 | C14 | H142 | 49.8° | 60.0° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 118.7° | 120.0° |
| C13 | C14 | C15 | C16 | 129.9° | 90.0° |
| C13 | C14 | C15 | C17 | 50.8° | 90.3° |
| C14 | C13 | N8 | H8 | 2.6° | 0.0° |
| C14 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | C14 | H141 | H142 | 118.8° | 120.0° |
| C14 | C15 | C16 | C17 | 179.3° | 179.7° |
| C14 | C15 | C16 | C18 | 179.6° | 180.0° |
| C14 | C15 | C17 | C19 | 179.6° | 179.9° |
| C15 | C14 | C13 | H131 | 51.1° | 60.0° |
| C15 | C14 | C13 | H132 | 171.4° | 60.0° |
| C15 | C14 | H141 | H142 | 118.8° | 120.0° |
| C14 | C15 | C16 | H16 | 0.4° | 0.0° |
| C14 | C15 | C17 | H17 | 0.4° | 0.0° |
| C15 | C16 | C18 | H16 | 180.0° | 180.0° |
| C16 | C15 | C17 | C19 | 1.1° | 0.2° |
| C15 | C16 | C18 | C20 | 0.1° | 0.0° |
| C16 | C15 | C14 | H141 | 110.1° | 30.0° |
| C16 | C15 | C14 | H142 | 11.2° | 150.0° |
| C16 | C15 | C17 | H17 | 178.9° | 179.7° |
| C15 | C16 | C18 | H18 | 180.0° | 179.9° |
| C17 | C15 | C16 | C18 | 1.1° | 0.2° |
| C15 | C17 | C19 | H17 | 180.0° | 179.9° |
| C15 | C17 | C19 | C20 | 0.0° | 0.0° |
| C17 | C15 | C14 | H141 | 69.2° | 149.7° |
| C17 | C15 | C14 | H142 | 169.5° | 29.7° |
| C17 | C15 | C16 | H16 | 178.9° | 179.8° |
| C15 | C17 | C19 | H19 | 179.9° | 180.0° |
| C16 | C18 | C20 | H18 | 180.0° | 179.9° |
| C16 | C18 | C20 | C19 | 1.1° | 0.3° |
| C16 | C18 | C20 | S21 | 179.7° | 179.9° |
| C17 | C19 | C20 | C18 | 1.1° | 0.3° |
| C17 | C19 | C20 | H19 | 180.0° | 179.9° |
| C17 | C19 | C20 | S21 | 179.7° | 179.9° |
| C18 | C20 | C19 | S21 | 178.6° | 179.8° |
| C18 | C20 | S21 | N22 | 61.3° | 90.0° |
| C18 | C20 | S21 | O23 | 50.4° | 156.4° |
| C18 | C20 | S21 | O24 | 178.3° | 23.5° |
| C20 | C18 | C16 | H16 | 180.0° | 180.0° |
| C18 | C20 | C19 | H19 | 178.9° | 179.8° |
| C19 | C20 | S21 | N22 | 120.1° | 89.8° |
| C19 | C20 | S21 | O23 | 128.2° | 23.7° |
| C19 | C20 | S21 | O24 | 3.1° | 156.7° |
| C20 | C19 | C17 | H17 | 180.0° | 180.0° |
| C19 | C20 | C18 | H18 | 178.9° | 179.8° |
| C20 | S21 | N22 | O23 | 115.6° | 113.6° |
| C20 | S21 | N22 | O24 | 119.7° | 113.5° |
| C20 | S21 | O23 | O24 | 126.9° | 123.0° |
| C20 | S21 | N22 | C25 | 77.9° | 65.0° |
| S21 | C20 | C18 | H18 | 0.3° | 0.0° |
| S21 | C20 | C19 | H19 | 0.2° | 0.0° |
| C20 | S21 | N22 | H22 | 162.1° | 115.0° |
| N22 | S21 | O23 | O24 | 116.2° | 122.9° |
| S21 | N22 | C25 | H22 | 120.0° | 180.0° |
| S21 | N22 | C25 | S26 | 44.4° | 180.0° |
| S21 | N22 | C25 | N27 | 137.2° | 0.3° |
| O23 | S21 | N22 | C25 | 166.6° | 48.5° |
| O23 | S21 | N22 | H22 | 46.6° | 131.5° |
| O24 | S21 | N22 | C25 | 41.8° | 178.5° |
| O24 | S21 | N22 | H22 | 78.2° | 1.4° |
| N22 | C25 | S26 | N27 | 178.6° | 179.7° |
| N22 | C25 | S26 | C28 | 178.3° | 179.9° |
| N22 | C25 | N27 | N29 | 178.6° | 179.9° |
| S26 | C25 | N27 | N29 | 0.0° | 0.2° |
| C25 | S26 | C28 | N29 | 0.5° | 0.2° |
| C25 | S26 | C28 | C30 | 179.7° | 179.9° |
| S26 | C25 | N22 | H22 | 75.6° | 0.0° |
| N27 | C25 | S26 | C28 | 0.3° | 0.2° |
| C25 | N27 | N29 | C28 | 0.4° | 0.0° |
| N27 | C25 | N22 | H22 | 102.8° | 179.7° |
| S26 | C28 | N29 | N27 | 0.6° | 0.1° |
| S26 | C28 | N29 | C30 | 179.8° | 179.9° |
| S26 | C28 | C30 | C31 | 86.7° | 120.0° |
| S26 | C28 | C30 | C32 | 150.5° | 120.0° |
| S26 | C28 | C30 | H30 | 32.0° | 0.0° |
| N27 | N29 | C28 | C30 | 179.6° | 180.0° |
| N29 | C28 | C30 | C31 | 93.1° | 59.8° |
| N29 | C28 | C30 | C32 | 29.7° | 60.2° |
| N29 | C28 | C30 | H30 | 148.2° | 179.8° |
| C28 | C30 | C31 | C32 | 122.0° | 120.0° |
| C28 | C30 | C31 | H30 | 119.5° | 120.0° |
| C28 | C30 | C32 | H30 | 119.5° | 120.0° |
| C28 | C30 | C31 | H311 | 28.4° | 60.0° |
| C28 | C30 | C31 | H312 | 148.4° | 180.0° |
| C28 | C30 | C31 | H313 | 91.6° | 60.0° |
| C28 | C30 | C32 | H321 | 149.1° | 180.0° |
| C28 | C30 | C32 | H322 | 90.9° | 60.0° |
| C28 | C30 | C32 | H323 | 29.1° | 60.0° |
| C31 | C30 | C32 | H30 | 118.6° | 120.0° |
| C30 | C31 | H311 | H312 | 120.0° | 119.9° |
| C30 | C31 | H311 | H313 | 120.0° | 120.0° |
| C30 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | C30 | C32 | H321 | 27.2° | 60.0° |
| C31 | C30 | C32 | H322 | 147.2° | 60.0° |
| C31 | C30 | C32 | H323 | 92.8° | 180.0° |
| C32 | C30 | C31 | H311 | 150.4° | 60.0° |
| C32 | C30 | C31 | H312 | 89.5° | 60.0° |
| C32 | C30 | C31 | H313 | 30.5° | 180.0° |
| C30 | C32 | H321 | H322 | 120.0° | 119.9° |
| C30 | C32 | H321 | H323 | 120.0° | 120.0° |
| C30 | C32 | H322 | H323 | 120.0° | 120.0° |
| H5 | C5 | C10 | H10 | 0.6° | 0.0° |
| H8 | N8 | C13 | H131 | 117.4° | 120.0° |
| H8 | N8 | C13 | H132 | 122.2° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| H131 | C13 | C14 | H141 | 68.9° | 180.0° |
| H131 | C13 | C14 | H142 | 169.8° | 60.0° |
| H132 | C13 | C14 | H141 | 51.4° | 60.0° |
| H132 | C13 | C14 | H142 | 69.9° | 179.9° |
| H16 | C16 | C18 | H18 | 0.0° | 0.1° |
| H17 | C17 | C19 | H19 | 0.1° | 0.1° |
| H30 | C30 | C31 | H311 | 91.1° | 180.0° |
| H30 | C30 | C31 | H312 | 28.9° | 60.0° |
| H30 | C30 | C31 | H313 | 148.9° | 60.0° |
| H30 | C30 | C32 | H321 | 91.4° | 60.0° |
| H30 | C30 | C32 | H322 | 28.6° | 180.0° |
| H30 | C30 | C32 | H323 | 148.6° | 60.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.1° |
| H321 | C32 | H322 | H323 | 120.0° | 120.0° |
