AB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL22 | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C23 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C20 | CL24 | sing | 1.74Å | 1.75Å | |
| C20 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C2 | S1 | sing | 1.76Å | 1.79Å | |
| S1 | O8 | doub | 1.42Å | 1.46Å | |
| S1 | O9 | doub | 1.42Å | 1.50Å | |
| S1 | N5 | sing | 1.66Å | 1.66Å | |
| N5 | C14 | sing | 1.40Å | 1.33Å | |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| C14 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C21 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C18 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C11 | O25 | sing | 1.36Å | 1.38Å | |
| C11 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.48Å | 1.43Å | Aromatic |
| C4 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C27 | C29 | doub | 1.36Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C28 | doub | 1.36Å | 1.42Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C28 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C15 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C16 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C13 | O26 | sing | 1.36Å | 1.35Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL22 | C10 | C19 | 115.5° | 120.0° |
| CL22 | C10 | C2 | 123.8° | 120.0° |
| C19 | C10 | C2 | 120.8° | 120.0° |
| C10 | C19 | C23 | 119.3° | 120.0° |
| C10 | C19 | H19 | 120.4° | 120.0° |
| C10 | C2 | C7 | 118.9° | 119.9° |
| C10 | C2 | S1 | 122.0° | 120.0° |
| C23 | C19 | H19 | 120.4° | 120.0° |
| C19 | C23 | C20 | 121.4° | 120.0° |
| C19 | C23 | H23 | 119.3° | 120.0° |
| C20 | C23 | H23 | 119.3° | 120.0° |
| C23 | C20 | CL24 | 117.8° | 120.0° |
| C23 | C20 | C7 | 119.0° | 120.0° |
| CL24 | C20 | C7 | 123.2° | 120.0° |
| C20 | C7 | C2 | 120.5° | 120.0° |
| C20 | C7 | H7 | 119.7° | 120.1° |
| C2 | C7 | H7 | 119.7° | 119.9° |
| C7 | C2 | S1 | 119.0° | 120.0° |
| C2 | S1 | O8 | 104.6° | 105.8° |
| C2 | S1 | O9 | 107.1° | 105.8° |
| C2 | S1 | N5 | 110.3° | 107.4° |
| O8 | S1 | O9 | 111.9° | 125.4° |
| O8 | S1 | N5 | 113.7° | 105.7° |
| O9 | S1 | N5 | 108.9° | 105.7° |
| S1 | N5 | C14 | 123.8° | 120.0° |
| S1 | N5 | H5 | 118.1° | 120.0° |
| C14 | N5 | H5 | 118.1° | 120.0° |
| N5 | C14 | C12 | 118.0° | 119.9° |
| N5 | C14 | C21 | 121.5° | 120.0° |
| C12 | C14 | C21 | 120.5° | 120.1° |
| C14 | C12 | C3 | 121.2° | 119.8° |
| C14 | C12 | H12 | 119.4° | 120.1° |
| C14 | C21 | C18 | 119.2° | 120.2° |
| C14 | C21 | H21 | 120.4° | 119.9° |
| C3 | C12 | H12 | 119.4° | 120.1° |
| C12 | C3 | C11 | 118.4° | 119.8° |
| C12 | C3 | C4 | 118.8° | 120.1° |
| C18 | C21 | H21 | 120.4° | 119.9° |
| C21 | C18 | C11 | 120.3° | 120.2° |
| C21 | C18 | H18 | 119.9° | 119.9° |
| C11 | C18 | H18 | 119.8° | 119.9° |
| C18 | C11 | O25 | 119.4° | 120.0° |
| C18 | C11 | C3 | 120.4° | 119.9° |
| O25 | C11 | C3 | 120.2° | 120.1° |
| C11 | O25 | H25 | 120.1° | 106.8° |
| C11 | C3 | C4 | 122.8° | 120.1° |
| C3 | C4 | C6 | 122.5° | 120.4° |
| C3 | C4 | C13 | 119.5° | 120.4° |
| C6 | C4 | C13 | 118.0° | 119.2° |
| C4 | C6 | C27 | 122.6° | 121.2° |
| C4 | C6 | C15 | 120.8° | 119.4° |
| C4 | C13 | C16 | 121.4° | 120.6° |
| C4 | C13 | O26 | 121.7° | 119.7° |
| C27 | C6 | C15 | 116.6° | 119.4° |
| C6 | C27 | C29 | 123.5° | 119.6° |
| C6 | C27 | H27 | 118.2° | 120.1° |
| C6 | C15 | C28 | 121.4° | 119.3° |
| C6 | C15 | C17 | 119.1° | 119.6° |
| C29 | C27 | H27 | 118.3° | 120.2° |
| C27 | C29 | C30 | 119.2° | 121.0° |
| C27 | C29 | H29 | 120.4° | 119.5° |
| C30 | C29 | H29 | 120.4° | 119.5° |
| C29 | C30 | C28 | 119.4° | 121.0° |
| C29 | C30 | H30 | 120.3° | 119.6° |
| C28 | C30 | H30 | 120.3° | 119.5° |
| C30 | C28 | C15 | 119.8° | 119.6° |
| C30 | C28 | H28 | 120.1° | 120.2° |
| C15 | C28 | H28 | 120.1° | 120.2° |
| C28 | C15 | C17 | 119.4° | 121.1° |
| C15 | C17 | C16 | 120.2° | 120.1° |
| C15 | C17 | H17 | 119.9° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | C13 | 120.4° | 121.1° |
| C17 | C16 | H16 | 119.8° | 119.4° |
| C13 | C16 | H16 | 119.8° | 119.5° |
| C16 | C13 | O26 | 116.8° | 119.7° |
| C13 | O26 | H26 | 121.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL22 | C10 | C19 | C2 | 179.4° | 179.3° |
| CL22 | C10 | C19 | C23 | 178.9° | 180.0° |
| CL22 | C10 | C19 | H19 | 1.1° | 0.3° |
| CL22 | C10 | C2 | C7 | 177.6° | 180.0° |
| CL22 | C10 | C2 | S1 | 0.8° | 0.4° |
| C10 | C19 | C23 | H19 | 180.0° | 179.7° |
| C10 | C19 | C23 | C20 | 1.1° | 0.4° |
| C10 | C19 | C23 | H23 | 178.9° | 179.7° |
| C19 | C10 | C2 | C7 | 1.7° | 0.6° |
| C19 | C10 | C2 | S1 | 178.5° | 179.7° |
| C2 | C10 | C19 | C23 | 0.5° | 0.7° |
| C2 | C10 | C19 | H19 | 179.6° | 179.7° |
| C10 | C2 | C7 | C20 | 1.4° | 0.3° |
| C10 | C2 | C7 | S1 | 176.9° | 179.7° |
| C10 | C2 | C7 | H7 | 178.5° | 179.7° |
| C10 | C2 | S1 | O8 | 178.8° | 48.7° |
| C10 | C2 | S1 | O9 | 59.8° | 176.5° |
| C10 | C2 | S1 | N5 | 58.5° | 63.9° |
| C19 | C23 | C20 | H23 | 180.0° | 179.9° |
| C19 | C23 | C20 | CL24 | 179.3° | 180.0° |
| C19 | C23 | C20 | C7 | 1.4° | 0.1° |
| H19 | C19 | C23 | C20 | 178.9° | 180.0° |
| H19 | C19 | C23 | H23 | 1.1° | 0.0° |
| C23 | C20 | CL24 | C7 | 177.8° | 179.9° |
| C23 | C20 | C7 | C2 | 0.1° | 0.0° |
| C23 | C20 | C7 | H7 | 180.0° | 180.0° |
| H23 | C23 | C20 | CL24 | 0.7° | 0.1° |
| H23 | C23 | C20 | C7 | 178.6° | 180.0° |
| CL24 | C20 | C7 | C2 | 177.9° | 180.0° |
| CL24 | C20 | C7 | H7 | 2.2° | 0.1° |
| C20 | C7 | C2 | H7 | 180.0° | 180.0° |
| C20 | C7 | C2 | S1 | 178.3° | 180.0° |
| C7 | C2 | S1 | O8 | 2.0° | 131.0° |
| C7 | C2 | S1 | O9 | 116.9° | 3.9° |
| C7 | C2 | S1 | N5 | 124.7° | 116.4° |
| H7 | C7 | C2 | S1 | 1.6° | 0.0° |
| C2 | S1 | O8 | O9 | 115.6° | 123.2° |
| C2 | S1 | O8 | N5 | 120.4° | 113.7° |
| C2 | S1 | O9 | N5 | 119.3° | 113.7° |
| C2 | S1 | N5 | C14 | 71.8° | 66.9° |
| C2 | S1 | N5 | H5 | 108.2° | 113.0° |
| O8 | S1 | O9 | N5 | 126.6° | 123.1° |
| O8 | S1 | N5 | C14 | 45.4° | 179.5° |
| O8 | S1 | N5 | H5 | 134.7° | 0.4° |
| O9 | S1 | N5 | C14 | 170.9° | 45.7° |
| O9 | S1 | N5 | H5 | 9.1° | 134.4° |
| S1 | N5 | C14 | H5 | 180.0° | 179.9° |
| S1 | N5 | C14 | C12 | 90.1° | 134.3° |
| S1 | N5 | C14 | C21 | 90.5° | 45.7° |
| N5 | C14 | C12 | C21 | 179.4° | 180.0° |
| N5 | C14 | C12 | C3 | 180.0° | 179.7° |
| N5 | C14 | C12 | H12 | 0.0° | 0.0° |
| N5 | C14 | C21 | C18 | 179.8° | 179.9° |
| N5 | C14 | C21 | H21 | 0.2° | 0.0° |
| H5 | N5 | C14 | C12 | 89.8° | 45.8° |
| H5 | N5 | C14 | C21 | 89.6° | 134.2° |
| C14 | C12 | C3 | H12 | 180.0° | 179.7° |
| C12 | C14 | C21 | C18 | 0.8° | 0.0° |
| C12 | C14 | C21 | H21 | 179.2° | 180.0° |
| C14 | C12 | C3 | C11 | 0.5° | 0.5° |
| C14 | C12 | C3 | C4 | 178.7° | 180.0° |
| C21 | C14 | C12 | C3 | 0.6° | 0.3° |
| C21 | C14 | C12 | H12 | 179.4° | 180.0° |
| C14 | C21 | C18 | H21 | 180.0° | 180.0° |
| C14 | C21 | C18 | C11 | 0.1° | 0.1° |
| C14 | C21 | C18 | H18 | 179.9° | 180.0° |
| C12 | C3 | C11 | C18 | 1.4° | 0.5° |
| C12 | C3 | C11 | O25 | 180.0° | 179.7° |
| C12 | C3 | C11 | C4 | 178.1° | 179.5° |
| C12 | C3 | C4 | C6 | 65.7° | 90.3° |
| C12 | C3 | C4 | C13 | 114.5° | 90.1° |
| H12 | C12 | C3 | C11 | 179.5° | 179.7° |
| H12 | C12 | C3 | C4 | 1.3° | 0.2° |
| C21 | C18 | C11 | H18 | 180.0° | 179.9° |
| C21 | C18 | C11 | O25 | 179.8° | 180.0° |
| C21 | C18 | C11 | C3 | 1.2° | 0.3° |
| H21 | C21 | C18 | C11 | 179.9° | 180.0° |
| H21 | C21 | C18 | H18 | 0.1° | 0.1° |
| C18 | C11 | O25 | C3 | 178.6° | 179.7° |
| C18 | C11 | O25 | H25 | 1.3° | 90.1° |
| C18 | C11 | C3 | C4 | 179.5° | 180.0° |
| H18 | C18 | C11 | O25 | 0.2° | 0.1° |
| H18 | C18 | C11 | C3 | 178.8° | 179.8° |
| O25 | C11 | C3 | C4 | 1.9° | 0.2° |
| C3 | C11 | O25 | H25 | 180.0° | 90.2° |
| C11 | C3 | C4 | C6 | 112.5° | 89.2° |
| C11 | C3 | C4 | C13 | 67.4° | 90.5° |
| C3 | C4 | C6 | C13 | 179.9° | 179.7° |
| C3 | C4 | C6 | C27 | 1.1° | 0.7° |
| C3 | C4 | C6 | C15 | 179.3° | 179.7° |
| C3 | C4 | C13 | C16 | 179.1° | 180.0° |
| C3 | C4 | C13 | O26 | 0.6° | 0.0° |
| C4 | C6 | C27 | C15 | 179.6° | 179.1° |
| C4 | C6 | C27 | C29 | 178.0° | 179.7° |
| C4 | C6 | C27 | H27 | 2.0° | 0.7° |
| C4 | C6 | C15 | C28 | 179.7° | 179.6° |
| C4 | C6 | C15 | C17 | 1.9° | 0.6° |
| C6 | C4 | C13 | C16 | 1.0° | 0.3° |
| C6 | C4 | C13 | O26 | 179.3° | 179.7° |
| C13 | C4 | C6 | C27 | 179.0° | 179.7° |
| C13 | C4 | C6 | C15 | 0.6° | 0.6° |
| C4 | C13 | C16 | C17 | 1.3° | 0.1° |
| C4 | C13 | C16 | O26 | 179.7° | 180.0° |
| C4 | C13 | C16 | H16 | 178.7° | 180.0° |
| C4 | C13 | O26 | H26 | 180.0° | 90.0° |
| C6 | C27 | C29 | H27 | 180.0° | 179.7° |
| C6 | C27 | C29 | C30 | 3.8° | 0.3° |
| C6 | C27 | C29 | H29 | 176.2° | 179.7° |
| C27 | C6 | C15 | C28 | 0.7° | 0.5° |
| C27 | C6 | C15 | C17 | 177.7° | 179.7° |
| C15 | C6 | C27 | C29 | 2.4° | 0.6° |
| C15 | C6 | C27 | H27 | 177.6° | 179.7° |
| C6 | C15 | C28 | C30 | 0.4° | 0.2° |
| C6 | C15 | C28 | C17 | 178.4° | 179.8° |
| C6 | C15 | C28 | H28 | 179.6° | 179.7° |
| C6 | C15 | C17 | C16 | 1.7° | 0.3° |
| C6 | C15 | C17 | H17 | 178.3° | 179.8° |
| C27 | C29 | C30 | H29 | 180.0° | 180.0° |
| C27 | C29 | C30 | C28 | 3.4° | 0.0° |
| C27 | C29 | C30 | H30 | 176.6° | 180.0° |
| H27 | C27 | C29 | C30 | 176.2° | 180.0° |
| H27 | C27 | C29 | H29 | 3.8° | 0.0° |
| C29 | C30 | C28 | H30 | 180.0° | 180.0° |
| C29 | C30 | C28 | C15 | 1.8° | 0.1° |
| C29 | C30 | C28 | H28 | 178.2° | 180.0° |
| H29 | C29 | C30 | C28 | 176.6° | 180.0° |
| H29 | C29 | C30 | H30 | 3.4° | 0.1° |
| C30 | C28 | C15 | H28 | 180.0° | 179.9° |
| C30 | C28 | C15 | C17 | 178.0° | 180.0° |
| H30 | C30 | C28 | C15 | 178.2° | 179.9° |
| H30 | C30 | C28 | H28 | 1.8° | 0.0° |
| C28 | C15 | C17 | C16 | 179.9° | 179.9° |
| C28 | C15 | C17 | H17 | 0.1° | 0.0° |
| H28 | C28 | C15 | C17 | 2.0° | 0.1° |
| C15 | C17 | C16 | H17 | 180.0° | 179.9° |
| C15 | C17 | C16 | C13 | 0.1° | 0.1° |
| C15 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C16 | C13 | H16 | 180.0° | 179.9° |
| C17 | C16 | C13 | O26 | 179.0° | 180.0° |
| H17 | C17 | C16 | C13 | 179.9° | 180.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.1° |
| C16 | C13 | O26 | H26 | 0.3° | 90.0° |
| H16 | C16 | C13 | O26 | 1.0° | 0.1° |
