Q4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.72Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C2 | sing | 1.50Å | 1.52Å | |
| C11 | O1 | sing | 1.43Å | 1.46Å | |
| C11 | C1 | sing | 1.53Å | 1.55Å | |
| C14 | C1 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O1 | C10 | sing | 1.36Å | 1.35Å | |
| C4 | C1 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C12 | sing | 1.53Å | 1.53Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.44Å | 1.48Å | |
| C9 | N1 | sing | 1.38Å | 1.34Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C19 | sing | 1.43Å | 1.49Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C23 | sing | 1.51Å | 1.54Å | |
| O5 | C33 | doub | 1.21Å | 1.23Å | |
| O2 | C23 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| O6 | S1 | doub | 1.42Å | 1.50Å | |
| C23 | C33 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C33 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| C20 | C31 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| S1 | O7 | doub | 1.42Å | 1.49Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C35 | N4 | sing | 1.47Å | 1.47Å | |
| O3 | C25 | doub | 1.21Å | 1.23Å | |
| C21 | C30 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| N4 | C36 | sing | 1.46Å | 1.47Å | |
| C25 | N2 | sing | 1.37Å | 1.34Å | |
| C22 | C29 | sing | 1.51Å | 1.40Å | |
| C22 | O4 | sing | 1.43Å | 1.45Å | |
| N2 | C26 | sing | 1.48Å | 1.47Å | |
| N2 | C32 | sing | 1.46Å | 1.47Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | doub | 1.31Å | 1.40Å | |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| O4 | C34 | sing | 1.43Å | 1.45Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| O2 | H40 | sing | 0.97Å | 0.95Å | |
| N3 | H41 | sing | 0.97Å | 1.00Å | |
| C36 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C35 | H45 | sing | 1.09Å | 1.10Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C16 | 119.4° | 120.1° |
| CL1 | C17 | C18 | 120.0° | 120.2° |
| C16 | C17 | C18 | 120.6° | 119.7° |
| C17 | C16 | C15 | 118.7° | 119.7° |
| C17 | C16 | H8 | 120.6° | 120.1° |
| C17 | C18 | C13 | 120.8° | 120.7° |
| C17 | C18 | H7 | 119.6° | 119.7° |
| C16 | C15 | C14 | 121.6° | 120.5° |
| C15 | C16 | H8 | 120.6° | 120.2° |
| C16 | C15 | H9 | 119.2° | 119.7° |
| C18 | C13 | C14 | 119.4° | 119.5° |
| C18 | C13 | C2 | 116.5° | 117.8° |
| C13 | C18 | H7 | 119.6° | 119.6° |
| C15 | C14 | C13 | 118.9° | 119.9° |
| C15 | C14 | C1 | 120.0° | 117.5° |
| C14 | C15 | H9 | 119.2° | 119.8° |
| C14 | C13 | C2 | 124.2° | 122.7° |
| C13 | C14 | C1 | 121.1° | 122.6° |
| C13 | C2 | C3 | 109.1° | 110.9° |
| C13 | C2 | H5 | 109.6° | 109.2° |
| C13 | C2 | H6 | 109.6° | 109.2° |
| O1 | C11 | C1 | 111.4° | 110.7° |
| C11 | O1 | C10 | 111.1° | 115.7° |
| O1 | C11 | H12 | 109.0° | 109.2° |
| O1 | C11 | H13 | 109.0° | 109.2° |
| C11 | C1 | C14 | 112.2° | 108.2° |
| C11 | C1 | C4 | 107.5° | 109.6° |
| C11 | C1 | C12 | 108.7° | 110.3° |
| C1 | C11 | H12 | 109.0° | 109.3° |
| C1 | C11 | H13 | 109.0° | 109.2° |
| C14 | C1 | C4 | 110.4° | 110.0° |
| C14 | C1 | C12 | 109.4° | 109.5° |
| C2 | C3 | C4 | 109.3° | 108.7° |
| C2 | C3 | H3 | 109.5° | 109.6° |
| C2 | C3 | H4 | 109.5° | 109.6° |
| C3 | C2 | H5 | 109.6° | 109.2° |
| C3 | C2 | H6 | 109.6° | 109.2° |
| O1 | C10 | C5 | 112.3° | 121.4° |
| O1 | C10 | C9 | 126.0° | 118.3° |
| C1 | C4 | C3 | 111.2° | 108.2° |
| C4 | C1 | C12 | 108.5° | 109.2° |
| C1 | C4 | H1 | 109.0° | 109.7° |
| C1 | C4 | H2 | 109.0° | 109.7° |
| C3 | C4 | H1 | 109.0° | 109.7° |
| C3 | C4 | H2 | 109.0° | 109.7° |
| C4 | C3 | H3 | 109.5° | 109.6° |
| C4 | C3 | H4 | 109.5° | 109.6° |
| C1 | C12 | N1 | 113.7° | 111.7° |
| C1 | C12 | H10 | 108.4° | 109.0° |
| C1 | C12 | H11 | 108.4° | 109.0° |
| C10 | C5 | C6 | 120.0° | 119.9° |
| C5 | C10 | C9 | 121.8° | 120.3° |
| C10 | C5 | H14 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C6 | C5 | H14 | 120.0° | 120.0° |
| C5 | C6 | H15 | 120.3° | 119.9° |
| C10 | C9 | N1 | 121.4° | 118.7° |
| C10 | C9 | C8 | 117.3° | 119.1° |
| C6 | C7 | C8 | 120.0° | 120.2° |
| C6 | C7 | C23 | 121.1° | 120.1° |
| C7 | C6 | H15 | 120.3° | 120.0° |
| C12 | N1 | C9 | 123.7° | 114.5° |
| C12 | N1 | C19 | 110.3° | 120.0° |
| N1 | C12 | H10 | 108.4° | 109.1° |
| N1 | C12 | H11 | 108.4° | 109.0° |
| N1 | C9 | C8 | 121.3° | 122.2° |
| C9 | N1 | C19 | 124.5° | 118.6° |
| C9 | C8 | C7 | 121.6° | 120.3° |
| C9 | C8 | H16 | 119.2° | 119.9° |
| N1 | C19 | C20 | 111.0° | 113.3° |
| N1 | C19 | H17 | 109.1° | 108.7° |
| N1 | C19 | H18 | 109.0° | 108.7° |
| C8 | C7 | C23 | 118.9° | 119.7° |
| C7 | C8 | H16 | 119.2° | 119.8° |
| C7 | C23 | O2 | 112.9° | 109.4° |
| C7 | C23 | C33 | 105.7° | 109.4° |
| C7 | C23 | C24 | 109.3° | 109.7° |
| O5 | C33 | C23 | 119.3° | 120.0° |
| O5 | C33 | N3 | 124.3° | 120.0° |
| O2 | C23 | C33 | 105.9° | 109.4° |
| O2 | C23 | C24 | 109.1° | 109.4° |
| C23 | O2 | H40 | 109.5° | 114.0° |
| C19 | C20 | C31 | 112.0° | 113.6° |
| C19 | C20 | C21 | 110.3° | 112.6° |
| C20 | C19 | H17 | 109.1° | 108.7° |
| C20 | C19 | H18 | 109.1° | 108.7° |
| C19 | C20 | H19 | 114.5° | 113.0° |
| O6 | S1 | N3 | 111.5° | 106.5° |
| O6 | S1 | O7 | 108.8° | 123.1° |
| O6 | S1 | N4 | 109.6° | 106.4° |
| C33 | C23 | C24 | 113.9° | 109.5° |
| C23 | C33 | N3 | 116.3° | 120.0° |
| C23 | C24 | C25 | 111.6° | 110.0° |
| C23 | C24 | H38 | 108.9° | 109.4° |
| C23 | C24 | H39 | 109.0° | 109.2° |
| C33 | N3 | S1 | 121.9° | 120.0° |
| C33 | N3 | H41 | 119.0° | 120.0° |
| N3 | S1 | O7 | 107.1° | 106.4° |
| N3 | S1 | N4 | 111.3° | 107.2° |
| S1 | N3 | H41 | 119.0° | 120.0° |
| C31 | C20 | C21 | 88.3° | 89.7° |
| C20 | C31 | C30 | 88.3° | 89.6° |
| C31 | C20 | H19 | 114.4° | 112.9° |
| C20 | C31 | H20 | 114.5° | 113.2° |
| C20 | C31 | H21 | 114.5° | 113.1° |
| C20 | C21 | C30 | 89.0° | 89.8° |
| C20 | C21 | C22 | 115.1° | 113.3° |
| C21 | C20 | H19 | 114.6° | 113.1° |
| C20 | C21 | H24 | 112.5° | 112.8° |
| O7 | S1 | N4 | 108.5° | 106.4° |
| S1 | N4 | C35 | 110.9° | 120.0° |
| S1 | N4 | C36 | 109.3° | 120.0° |
| C24 | C25 | O3 | 120.5° | 120.6° |
| C24 | C25 | N2 | 116.3° | 118.7° |
| C25 | C24 | H38 | 108.9° | 109.4° |
| C25 | C24 | H39 | 108.9° | 109.4° |
| C31 | C30 | C21 | 88.8° | 89.8° |
| C30 | C31 | H20 | 114.5° | 113.2° |
| C30 | C31 | H21 | 114.5° | 113.2° |
| C31 | C30 | H22 | 114.4° | 113.1° |
| C31 | C30 | H23 | 114.4° | 113.1° |
| C35 | N4 | C36 | 110.5° | 120.0° |
| N4 | C35 | H45 | 109.5° | 109.5° |
| N4 | C35 | H46 | 109.5° | 109.5° |
| N4 | C35 | H47 | 109.5° | 109.4° |
| O3 | C25 | N2 | 123.2° | 120.6° |
| C30 | C21 | C22 | 113.3° | 113.4° |
| C21 | C30 | H22 | 114.4° | 113.2° |
| C21 | C30 | H23 | 114.4° | 113.2° |
| C30 | C21 | H24 | 112.6° | 113.0° |
| C21 | C22 | C29 | 120.3° | 109.4° |
| C21 | C22 | O4 | 103.5° | 109.4° |
| C22 | C21 | H24 | 112.4° | 112.6° |
| C21 | C22 | H25 | 107.4° | 109.5° |
| N4 | C36 | H42 | 109.5° | 109.5° |
| N4 | C36 | H43 | 109.5° | 109.5° |
| N4 | C36 | H44 | 109.4° | 109.5° |
| C25 | N2 | C26 | 122.2° | 114.5° |
| C25 | N2 | C32 | 114.8° | 122.8° |
| C29 | C22 | O4 | 107.2° | 109.5° |
| C22 | C29 | C28 | 119.9° | 120.1° |
| C29 | C22 | H25 | 109.3° | 109.5° |
| C22 | C29 | H29 | 120.1° | 120.0° |
| C22 | O4 | C34 | 112.7° | 114.0° |
| O4 | C22 | H25 | 108.6° | 109.5° |
| C26 | N2 | C32 | 123.0° | 122.8° |
| N2 | C26 | C27 | 111.5° | 108.4° |
| N2 | C26 | H33 | 108.9° | 109.7° |
| N2 | C26 | H34 | 109.0° | 109.8° |
| N2 | C32 | H35 | 109.5° | 109.5° |
| N2 | C32 | H36 | 109.5° | 109.5° |
| N2 | C32 | H37 | 109.5° | 109.5° |
| C26 | C27 | C28 | 112.6° | 109.4° |
| C26 | C27 | H31 | 108.7° | 109.5° |
| C26 | C27 | H32 | 108.7° | 109.5° |
| C27 | C26 | H33 | 109.0° | 109.6° |
| C27 | C26 | H34 | 109.0° | 109.6° |
| C29 | C28 | C27 | 121.7° | 120.0° |
| C28 | C29 | H29 | 120.1° | 119.9° |
| C29 | C28 | H30 | 119.2° | 119.9° |
| C27 | C28 | H30 | 119.2° | 120.0° |
| C28 | C27 | H31 | 108.7° | 109.5° |
| C28 | C27 | H32 | 108.7° | 109.5° |
| O4 | C34 | H26 | 109.5° | 109.5° |
| O4 | C34 | H27 | 109.5° | 109.5° |
| O4 | C34 | H28 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.8° |
| H3 | C3 | H4 | 109.5° | 109.6° |
| H5 | C2 | H6 | 109.5° | 109.1° |
| H10 | C12 | H11 | 109.5° | 109.0° |
| H12 | C11 | H13 | 109.5° | 109.2° |
| H17 | C19 | H18 | 109.5° | 108.6° |
| H20 | C31 | H21 | 109.5° | 112.6° |
| H22 | C30 | H23 | 109.5° | 112.5° |
| H26 | C34 | H27 | 109.5° | 109.5° |
| H26 | C34 | H28 | 109.4° | 109.5° |
| H27 | C34 | H28 | 109.5° | 109.4° |
| H31 | C27 | H32 | 109.5° | 109.5° |
| H33 | C26 | H34 | 109.5° | 109.7° |
| H35 | C32 | H36 | 109.5° | 109.5° |
| H35 | C32 | H37 | 109.4° | 109.4° |
| H36 | C32 | H37 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.5° | 109.4° |
| H42 | C36 | H43 | 109.5° | 109.5° |
| H42 | C36 | H44 | 109.4° | 109.5° |
| H43 | C36 | H44 | 109.5° | 109.4° |
| H45 | C35 | H46 | 109.4° | 109.5° |
| H45 | C35 | H47 | 109.5° | 109.5° |
| H46 | C35 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C16 | C18 | 179.1° | 180.0° |
| CL1 | C17 | C16 | C15 | 180.0° | 179.9° |
| CL1 | C17 | C18 | C13 | 179.6° | 179.7° |
| CL1 | C17 | C18 | H7 | 0.4° | 0.2° |
| CL1 | C17 | C16 | H8 | 0.1° | 0.2° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.5° | 0.2° |
| C17 | C16 | C15 | C14 | 0.4° | 0.3° |
| C16 | C17 | C18 | H7 | 179.5° | 179.8° |
| C17 | C16 | C15 | H9 | 179.6° | 179.7° |
| C18 | C17 | C16 | C15 | 0.9° | 0.1° |
| C17 | C18 | C13 | H7 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.3° | 0.0° |
| C17 | C18 | C13 | C2 | 179.6° | 179.8° |
| C18 | C17 | C16 | H8 | 179.1° | 179.9° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.5° |
| C16 | C15 | C14 | C1 | 180.0° | 178.4° |
| C18 | C13 | C14 | C15 | 0.8° | 0.4° |
| C18 | C13 | C14 | C2 | 180.0° | 179.7° |
| C18 | C13 | C14 | C1 | 179.7° | 178.5° |
| C18 | C13 | C2 | C3 | 158.9° | 165.7° |
| C18 | C13 | C2 | H5 | 81.1° | 45.3° |
| C18 | C13 | C2 | H6 | 39.0° | 74.0° |
| C15 | C14 | C13 | C1 | 179.5° | 178.9° |
| C15 | C14 | C13 | C2 | 179.2° | 179.9° |
| C15 | C14 | C1 | C11 | 49.4° | 41.1° |
| C15 | C14 | C1 | C4 | 169.3° | 160.8° |
| C15 | C14 | C1 | C12 | 71.4° | 79.2° |
| C14 | C15 | C16 | H8 | 179.6° | 179.8° |
| C13 | C14 | C1 | C11 | 131.1° | 137.8° |
| C14 | C13 | C2 | C3 | 21.0° | 14.6° |
| C13 | C14 | C1 | C4 | 11.2° | 18.1° |
| C13 | C14 | C1 | C12 | 108.1° | 101.9° |
| C14 | C13 | C2 | H5 | 98.9° | 135.0° |
| C14 | C13 | C2 | H6 | 141.0° | 105.8° |
| C14 | C13 | C18 | H7 | 179.7° | 179.9° |
| C13 | C14 | C15 | H9 | 179.6° | 179.5° |
| C2 | C13 | C14 | C1 | 0.4° | 1.2° |
| C13 | C2 | C3 | H5 | 119.9° | 120.4° |
| C13 | C2 | C3 | H6 | 119.9° | 120.4° |
| C13 | C2 | C3 | C4 | 53.7° | 49.1° |
| C13 | C2 | C3 | H3 | 173.7° | 70.8° |
| C13 | C2 | C3 | H4 | 66.2° | 168.8° |
| C13 | C2 | H5 | H6 | 120.2° | 119.3° |
| C2 | C13 | C18 | H7 | 0.4° | 0.2° |
| O1 | C11 | C1 | H12 | 120.3° | 120.3° |
| O1 | C11 | C1 | H13 | 120.3° | 120.3° |
| O1 | C11 | C1 | C14 | 82.7° | 175.6° |
| O1 | C11 | C1 | C4 | 155.7° | 55.6° |
| O1 | C11 | C1 | C12 | 38.5° | 64.7° |
| C11 | O1 | C10 | C5 | 130.5° | 110.1° |
| C11 | O1 | C10 | C9 | 48.7° | 69.9° |
| O1 | C11 | H12 | H13 | 119.1° | 119.4° |
| C11 | C1 | C14 | C4 | 119.9° | 119.7° |
| C11 | C1 | C14 | C12 | 120.7° | 120.3° |
| C1 | C11 | O1 | C10 | 93.4° | 88.0° |
| C11 | C1 | C4 | C12 | 117.4° | 121.0° |
| C11 | C1 | C4 | C3 | 167.4° | 171.2° |
| C11 | C1 | C12 | N1 | 45.6° | 64.6° |
| C11 | C1 | C4 | H1 | 72.3° | 51.5° |
| C11 | C1 | C4 | H2 | 47.2° | 69.2° |
| C11 | C1 | C12 | H10 | 166.3° | 174.8° |
| C11 | C1 | C12 | H11 | 75.0° | 55.9° |
| C1 | C11 | H12 | H13 | 119.1° | 119.4° |
| C14 | C1 | C4 | C12 | 119.9° | 120.2° |
| C14 | C1 | C4 | C3 | 44.7° | 52.3° |
| C14 | C1 | C12 | N1 | 168.5° | 176.4° |
| C14 | C1 | C4 | H1 | 164.9° | 67.4° |
| C14 | C1 | C4 | H2 | 75.6° | 172.0° |
| C1 | C14 | C15 | H9 | 0.0° | 1.6° |
| C14 | C1 | C12 | H10 | 70.9° | 55.8° |
| C14 | C1 | C12 | H11 | 47.9° | 63.1° |
| C14 | C1 | C11 | H12 | 157.1° | 64.1° |
| C14 | C1 | C11 | H13 | 37.6° | 55.3° |
| C2 | C3 | C4 | C1 | 68.9° | 70.1° |
| C2 | C3 | C4 | H3 | 120.0° | 119.8° |
| C2 | C3 | C4 | H4 | 120.0° | 119.8° |
| C2 | C3 | C4 | H1 | 170.8° | 49.6° |
| C2 | C3 | C4 | H2 | 51.3° | 170.3° |
| C2 | C3 | H3 | H4 | 120.1° | 120.4° |
| C3 | C2 | H5 | H6 | 120.2° | 119.3° |
| O1 | C10 | C5 | C9 | 179.2° | 180.0° |
| O1 | C10 | C5 | C6 | 179.9° | 178.5° |
| O1 | C10 | C9 | N1 | 2.9° | 1.6° |
| O1 | C10 | C9 | C8 | 179.5° | 178.2° |
| C10 | O1 | C11 | H12 | 26.9° | 32.4° |
| C10 | O1 | C11 | H13 | 146.3° | 151.7° |
| O1 | C10 | C5 | H14 | 0.1° | 1.5° |
| C1 | C4 | C3 | H1 | 120.3° | 119.7° |
| C1 | C4 | C3 | H2 | 120.2° | 119.6° |
| C4 | C1 | C12 | N1 | 71.0° | 55.9° |
| C1 | C4 | H1 | H2 | 119.2° | 120.6° |
| C1 | C4 | C3 | H3 | 171.1° | 49.8° |
| C1 | C4 | C3 | H4 | 51.1° | 170.2° |
| C4 | C1 | C12 | H10 | 49.7° | 64.7° |
| C4 | C1 | C12 | H11 | 168.4° | 176.4° |
| C4 | C1 | C11 | H12 | 35.4° | 175.9° |
| C4 | C1 | C11 | H13 | 84.0° | 64.7° |
| C3 | C4 | C1 | C12 | 75.2° | 67.9° |
| C3 | C4 | H1 | H2 | 119.2° | 120.6° |
| C4 | C3 | H3 | H4 | 120.1° | 120.3° |
| C4 | C3 | C2 | H5 | 66.2° | 169.4° |
| C4 | C3 | C2 | H6 | 173.7° | 71.3° |
| C1 | C12 | N1 | H10 | 120.6° | 120.6° |
| C1 | C12 | N1 | H11 | 120.6° | 120.5° |
| C1 | C12 | N1 | C9 | 75.8° | 86.2° |
| C1 | C12 | N1 | C19 | 117.7° | 123.2° |
| C12 | C1 | C4 | H1 | 45.0° | 172.5° |
| C12 | C1 | C4 | H2 | 164.5° | 51.8° |
| C1 | C12 | H10 | H11 | 118.1° | 118.9° |
| C12 | C1 | C11 | H12 | 81.8° | 55.6° |
| C12 | C1 | C11 | H13 | 158.8° | 175.1° |
| C10 | C5 | C6 | H14 | 180.0° | 179.9° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | C9 | N1 | 177.9° | 178.4° |
| C5 | C10 | C9 | C8 | 0.4° | 1.7° |
| C10 | C5 | C6 | H15 | 179.9° | 180.0° |
| C6 | C5 | C10 | C9 | 0.7° | 1.4° |
| C5 | C6 | C7 | H15 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 1.1° |
| C5 | C6 | C7 | C23 | 179.0° | 178.3° |
| C10 | C9 | N1 | C12 | 20.4° | 70.3° |
| C10 | C9 | N1 | C8 | 177.5° | 179.8° |
| C10 | C9 | N1 | C19 | 174.9° | 138.7° |
| C10 | C9 | C8 | C7 | 0.4° | 0.6° |
| C9 | C10 | C5 | H14 | 179.3° | 178.5° |
| C10 | C9 | C8 | H16 | 179.5° | 179.3° |
| C6 | C7 | C8 | C9 | 1.0° | 0.8° |
| C6 | C7 | C8 | C23 | 178.3° | 179.4° |
| C6 | C7 | C23 | O2 | 6.3° | 102.0° |
| C6 | C7 | C23 | C33 | 121.7° | 17.8° |
| C6 | C7 | C23 | C24 | 115.3° | 137.9° |
| C7 | C6 | C5 | H14 | 179.9° | 179.9° |
| C6 | C7 | C8 | H16 | 179.0° | 179.3° |
| C12 | N1 | C9 | C19 | 164.7° | 151.0° |
| C12 | N1 | C9 | C8 | 157.1° | 109.5° |
| C12 | N1 | C19 | C20 | 91.1° | 10.4° |
| N1 | C12 | H10 | H11 | 118.1° | 118.9° |
| C12 | N1 | C19 | H17 | 148.7° | 131.5° |
| C12 | N1 | C19 | H18 | 29.1° | 110.5° |
| N1 | C9 | C8 | C7 | 177.1° | 179.5° |
| C9 | N1 | C19 | C20 | 75.3° | 138.9° |
| C9 | N1 | C12 | H10 | 163.6° | 153.2° |
| C9 | N1 | C12 | H11 | 44.8° | 34.3° |
| N1 | C9 | C8 | H16 | 2.9° | 0.5° |
| C9 | N1 | C19 | H17 | 44.9° | 17.9° |
| C9 | N1 | C19 | H18 | 164.4° | 100.1° |
| C8 | C9 | N1 | C19 | 7.6° | 41.5° |
| C9 | C8 | C7 | H16 | 180.0° | 179.9° |
| C9 | C8 | C7 | C23 | 179.3° | 178.6° |
| N1 | C19 | C20 | H17 | 120.2° | 121.0° |
| N1 | C19 | C20 | H18 | 120.2° | 120.9° |
| N1 | C19 | C20 | C31 | 83.1° | 92.8° |
| N1 | C19 | C20 | C21 | 179.8° | 167.1° |
| C19 | N1 | C12 | H10 | 2.9° | 2.7° |
| C19 | N1 | C12 | H11 | 121.7° | 116.2° |
| N1 | C19 | H17 | H18 | 119.3° | 118.1° |
| N1 | C19 | C20 | H19 | 49.2° | 37.5° |
| C8 | C7 | C23 | O2 | 172.0° | 77.3° |
| C8 | C7 | C23 | C33 | 56.6° | 162.8° |
| C8 | C7 | C23 | C24 | 66.4° | 42.7° |
| C8 | C7 | C6 | H15 | 179.3° | 178.9° |
| C7 | C23 | C33 | O5 | 88.0° | 95.0° |
| C7 | C23 | O2 | C33 | 115.3° | 119.9° |
| C7 | C23 | O2 | C24 | 121.7° | 120.2° |
| C7 | C23 | C33 | C24 | 120.0° | 120.3° |
| C7 | C23 | C33 | N3 | 90.2° | 85.0° |
| C7 | C23 | C24 | C25 | 178.0° | 99.0° |
| C23 | C7 | C6 | H15 | 1.0° | 1.7° |
| C23 | C7 | C8 | H16 | 0.7° | 1.4° |
| C7 | C23 | C24 | H38 | 57.7° | 21.3° |
| C7 | C23 | C24 | H39 | 61.7° | 140.9° |
| C7 | C23 | O2 | H40 | 101.4° | 60.0° |
| O5 | C33 | C23 | O2 | 32.0° | 145.1° |
| O5 | C33 | C23 | N3 | 178.3° | 180.0° |
| O5 | C33 | C23 | C24 | 151.9° | 25.3° |
| O5 | C33 | N3 | S1 | 0.7° | 0.0° |
| O5 | C33 | N3 | H41 | 179.3° | 180.0° |
| O2 | C23 | C33 | C24 | 119.9° | 119.8° |
| O2 | C23 | C33 | N3 | 149.7° | 34.9° |
| O2 | C23 | C24 | C25 | 58.2° | 21.1° |
| O2 | C23 | C24 | H38 | 178.5° | 141.3° |
| O2 | C23 | C24 | H39 | 62.2° | 99.0° |
| C19 | C20 | C31 | C21 | 111.3° | 114.6° |
| C19 | C20 | C31 | H19 | 132.4° | 130.3° |
| C19 | C20 | C21 | H19 | 131.0° | 129.6° |
| C19 | C20 | C31 | C30 | 129.1° | 122.2° |
| C19 | C20 | C21 | C30 | 130.8° | 123.2° |
| C19 | C20 | C21 | C22 | 113.9° | 121.3° |
| C20 | C19 | H17 | H18 | 119.3° | 118.1° |
| C19 | C20 | C31 | H20 | 12.9° | 7.0° |
| C19 | C20 | C31 | H21 | 114.7° | 122.6° |
| C19 | C20 | C21 | H24 | 16.7° | 8.2° |
| O6 | S1 | N3 | C33 | 29.1° | 178.5° |
| O6 | S1 | N3 | O7 | 118.9° | 132.9° |
| O6 | S1 | N3 | N4 | 122.7° | 113.5° |
| O6 | S1 | O7 | N4 | 119.1° | 122.9° |
| O6 | S1 | N4 | C35 | 55.4° | 156.5° |
| O6 | S1 | N4 | C36 | 177.5° | 23.6° |
| O6 | S1 | N3 | H41 | 150.9° | 1.5° |
| C23 | C33 | N3 | S1 | 177.5° | 180.0° |
| C33 | C23 | C24 | C25 | 60.0° | 140.9° |
| C33 | C23 | C24 | H38 | 60.3° | 98.8° |
| C33 | C23 | C24 | H39 | 179.7° | 20.8° |
| C33 | C23 | O2 | H40 | 13.8° | 59.9° |
| C23 | C33 | N3 | H41 | 2.5° | 0.0° |
| C24 | C23 | C33 | N3 | 29.8° | 154.8° |
| C23 | C24 | C25 | H38 | 120.3° | 120.3° |
| C23 | C24 | C25 | H39 | 120.3° | 119.9° |
| C23 | C24 | C25 | O3 | 9.7° | 27.7° |
| C23 | C24 | C25 | N2 | 169.2° | 152.4° |
| C23 | C24 | H38 | H39 | 119.1° | 119.6° |
| C24 | C23 | O2 | H40 | 136.9° | 179.8° |
| C33 | N3 | S1 | H41 | 180.0° | 180.0° |
| C33 | N3 | S1 | O7 | 148.0° | 48.6° |
| C33 | N3 | S1 | N4 | 93.5° | 65.0° |
| N3 | S1 | O7 | N4 | 120.2° | 114.1° |
| N3 | S1 | N4 | C35 | 68.3° | 90.0° |
| N3 | S1 | N4 | C36 | 53.7° | 90.0° |
| C31 | C20 | C21 | H19 | 116.1° | 114.9° |
| C20 | C31 | C30 | H20 | 116.2° | 115.2° |
| C20 | C31 | C30 | H21 | 116.2° | 115.1° |
| C31 | C20 | C21 | C30 | 17.9° | 7.6° |
| C31 | C20 | C21 | C22 | 133.2° | 123.2° |
| C31 | C20 | C19 | H17 | 156.6° | 146.2° |
| C31 | C20 | C19 | H18 | 37.1° | 28.1° |
| C20 | C31 | H20 | H21 | 130.1° | 129.9° |
| C20 | C31 | C30 | H22 | 134.2° | 122.9° |
| C20 | C31 | C30 | H23 | 98.5° | 107.7° |
| C31 | C20 | C21 | H24 | 96.2° | 107.4° |
| C20 | C21 | C30 | C22 | 117.0° | 115.5° |
| C20 | C21 | C30 | H24 | 114.1° | 114.8° |
| C20 | C21 | C22 | H24 | 130.6° | 129.5° |
| C20 | C21 | C22 | C29 | 59.1° | 114.7° |
| C20 | C21 | C22 | O4 | 178.7° | 5.3° |
| C21 | C20 | C19 | H17 | 60.0° | 46.1° |
| C21 | C20 | C19 | H18 | 59.6° | 72.0° |
| C21 | C20 | C31 | H20 | 98.4° | 107.6° |
| C21 | C20 | C31 | H21 | 134.0° | 122.8° |
| C20 | C21 | C30 | H22 | 134.3° | 122.8° |
| C20 | C21 | C30 | H23 | 98.3° | 107.6° |
| C20 | C21 | C22 | H25 | 66.6° | 125.2° |
| O7 | S1 | N4 | C35 | 174.1° | 23.6° |
| O7 | S1 | N4 | C36 | 63.9° | 156.4° |
| O7 | S1 | N3 | H41 | 32.0° | 131.5° |
| S1 | N4 | C35 | C36 | 121.3° | 180.0° |
| N4 | S1 | N3 | H41 | 86.5° | 115.0° |
| S1 | N4 | C36 | H42 | 180.0° | 90.0° |
| S1 | N4 | C36 | H43 | 60.0° | 150.0° |
| S1 | N4 | C36 | H44 | 60.0° | 30.0° |
| S1 | N4 | C35 | H45 | 180.0° | 0.1° |
| S1 | N4 | C35 | H46 | 60.0° | 120.0° |
| S1 | N4 | C35 | H47 | 60.0° | 120.0° |
| C24 | C25 | O3 | N2 | 178.9° | 179.9° |
| C24 | C25 | N2 | C26 | 1.0° | 179.3° |
| C24 | C25 | N2 | C32 | 179.5° | 0.8° |
| C25 | C24 | H38 | H39 | 119.0° | 119.8° |
| C31 | C30 | C21 | H22 | 116.3° | 115.2° |
| C31 | C30 | C21 | H23 | 116.3° | 115.2° |
| C31 | C30 | C21 | C22 | 135.0° | 123.1° |
| C30 | C31 | C20 | H19 | 98.5° | 107.4° |
| C30 | C31 | H20 | H21 | 130.1° | 130.0° |
| C31 | C30 | H22 | H23 | 129.8° | 129.7° |
| C31 | C30 | C21 | H24 | 96.1° | 107.2° |
| C35 | N4 | C36 | H42 | 57.7° | 90.0° |
| C35 | N4 | C36 | H43 | 177.7° | 30.0° |
| C35 | N4 | C36 | H44 | 62.3° | 150.0° |
| N4 | C35 | H45 | H46 | 120.0° | 120.0° |
| N4 | C35 | H45 | H47 | 120.0° | 119.9° |
| N4 | C35 | H46 | H47 | 120.0° | 119.9° |
| O3 | C25 | N2 | C26 | 179.9° | 0.6° |
| O3 | C25 | N2 | C32 | 0.6° | 179.3° |
| O3 | C25 | C24 | H38 | 130.0° | 92.5° |
| O3 | C25 | C24 | H39 | 110.6° | 147.7° |
| C30 | C21 | C22 | H24 | 129.1° | 129.9° |
| C30 | C21 | C22 | C29 | 41.2° | 144.7° |
| C30 | C21 | C22 | O4 | 78.3° | 95.3° |
| C30 | C21 | C20 | H19 | 98.2° | 107.3° |
| C21 | C30 | C31 | H20 | 98.3° | 107.6° |
| C21 | C30 | C31 | H21 | 134.1° | 122.7° |
| C21 | C30 | H22 | H23 | 129.9° | 129.9° |
| C30 | C21 | C22 | H25 | 166.9° | 24.7° |
| C21 | C22 | C29 | O4 | 117.6° | 119.9° |
| C21 | C22 | C29 | H25 | 124.8° | 120.0° |
| C21 | C22 | O4 | H25 | 113.9° | 120.0° |
| C21 | C22 | C29 | C28 | 136.7° | 131.0° |
| C21 | C22 | O4 | C34 | 145.8° | 150.0° |
| C22 | C21 | C20 | H19 | 17.1° | 8.3° |
| C22 | C21 | C30 | H22 | 108.7° | 121.7° |
| C22 | C21 | C30 | H23 | 18.7° | 7.9° |
| C21 | C22 | C29 | H29 | 43.3° | 48.9° |
| N4 | C36 | H42 | H43 | 120.0° | 120.0° |
| N4 | C36 | H42 | H44 | 120.0° | 120.0° |
| N4 | C36 | H43 | H44 | 120.0° | 120.0° |
| C36 | N4 | C35 | H45 | 58.6° | 180.0° |
| C36 | N4 | C35 | H46 | 61.3° | 60.0° |
| C36 | N4 | C35 | H47 | 178.6° | 60.0° |
| C25 | N2 | C26 | C32 | 179.4° | 179.9° |
| C25 | N2 | C26 | C27 | 113.9° | 106.0° |
| C25 | N2 | C26 | H33 | 6.4° | 134.3° |
| C25 | N2 | C26 | H34 | 125.7° | 13.7° |
| C25 | N2 | C32 | H35 | 180.0° | 90.0° |
| C25 | N2 | C32 | H36 | 60.0° | 30.0° |
| C25 | N2 | C32 | H37 | 60.0° | 150.1° |
| N2 | C25 | C24 | H38 | 48.9° | 87.4° |
| N2 | C25 | C24 | H39 | 70.4° | 32.4° |
| C29 | C22 | O4 | H25 | 118.0° | 120.1° |
| C22 | C29 | C28 | H29 | 180.0° | 179.9° |
| C22 | C29 | C28 | C27 | 179.5° | 179.9° |
| C29 | C22 | O4 | C34 | 86.1° | 90.1° |
| C29 | C22 | C21 | H24 | 170.3° | 14.8° |
| C22 | C29 | C28 | H30 | 0.5° | 0.1° |
| O4 | C22 | C29 | C28 | 105.7° | 11.0° |
| O4 | C22 | C21 | H24 | 50.8° | 134.8° |
| C22 | O4 | C34 | H26 | 180.0° | 180.0° |
| C22 | O4 | C34 | H27 | 60.0° | 59.9° |
| C22 | O4 | C34 | H28 | 60.0° | 60.0° |
| O4 | C22 | C29 | H29 | 74.4° | 168.9° |
| N2 | C26 | C27 | H33 | 120.3° | 119.7° |
| N2 | C26 | C27 | H34 | 120.3° | 119.8° |
| N2 | C26 | C27 | C28 | 73.8° | 97.5° |
| N2 | C26 | C27 | H31 | 165.8° | 22.5° |
| N2 | C26 | C27 | H32 | 46.7° | 142.6° |
| N2 | C26 | H33 | H34 | 119.0° | 120.6° |
| C26 | N2 | C32 | H35 | 0.5° | 90.0° |
| C26 | N2 | C32 | H36 | 119.5° | 150.0° |
| C26 | N2 | C32 | H37 | 120.5° | 30.0° |
| C32 | N2 | C26 | C27 | 66.6° | 74.1° |
| C32 | N2 | C26 | H33 | 173.1° | 45.6° |
| C32 | N2 | C26 | H34 | 53.7° | 166.2° |
| N2 | C32 | H35 | H36 | 120.0° | 120.0° |
| N2 | C32 | H35 | H37 | 120.0° | 120.0° |
| N2 | C32 | H36 | H37 | 120.0° | 120.0° |
| C26 | C27 | C28 | C29 | 114.9° | 142.8° |
| C26 | C27 | C28 | H31 | 120.5° | 120.0° |
| C26 | C27 | C28 | H32 | 120.4° | 120.0° |
| C26 | C27 | C28 | H30 | 65.1° | 37.2° |
| C26 | C27 | H31 | H32 | 118.6° | 120.1° |
| C27 | C26 | H33 | H34 | 119.1° | 120.4° |
| C29 | C28 | C27 | H30 | 180.0° | 180.0° |
| C28 | C29 | C22 | H25 | 11.9° | 109.0° |
| C29 | C28 | C27 | H31 | 5.6° | 22.8° |
| C29 | C28 | C27 | H32 | 124.6° | 97.2° |
| C27 | C28 | C29 | H29 | 0.5° | 0.0° |
| C28 | C27 | H31 | H32 | 118.6° | 120.0° |
| C28 | C27 | C26 | H33 | 46.5° | 142.8° |
| C28 | C27 | C26 | H34 | 165.9° | 22.3° |
| C34 | O4 | C22 | H25 | 31.9° | 30.0° |
| O4 | C34 | H26 | H27 | 120.0° | 120.1° |
| O4 | C34 | H26 | H28 | 120.0° | 120.0° |
| O4 | C34 | H27 | H28 | 120.0° | 120.0° |
| H1 | C4 | C3 | H3 | 50.8° | 169.4° |
| H1 | C4 | C3 | H4 | 69.2° | 70.2° |
| H2 | C4 | C3 | H3 | 68.7° | 69.9° |
| H2 | C4 | C3 | H4 | 171.3° | 50.5° |
| H3 | C3 | C2 | H5 | 53.8° | 49.6° |
| H3 | C3 | C2 | H6 | 66.3° | 168.9° |
| H4 | C3 | C2 | H5 | 173.9° | 70.8° |
| H4 | C3 | C2 | H6 | 53.7° | 48.4° |
| H8 | C16 | C15 | H9 | 0.4° | 0.2° |
| H14 | C5 | C6 | H15 | 0.1° | 0.1° |
| H17 | C19 | C20 | H19 | 71.0° | 83.5° |
| H18 | C19 | C20 | H19 | 169.4° | 158.4° |
| H19 | C20 | C31 | H20 | 145.3° | 137.3° |
| H19 | C20 | C31 | H21 | 17.7° | 7.7° |
| H19 | C20 | C21 | H24 | 147.6° | 137.8° |
| H20 | C31 | C30 | H22 | 18.0° | 7.7° |
| H20 | C31 | C30 | H23 | 145.3° | 137.2° |
| H21 | C31 | C30 | H22 | 109.6° | 122.0° |
| H21 | C31 | C30 | H23 | 17.8° | 7.4° |
| H22 | C30 | C21 | H24 | 20.3° | 8.0° |
| H23 | C30 | C21 | H24 | 147.6° | 137.6° |
| H24 | C21 | C22 | H25 | 64.0° | 105.2° |
| H25 | C22 | C29 | H29 | 168.1° | 71.1° |
| H26 | C34 | H27 | H28 | 120.0° | 120.0° |
| H29 | C29 | C28 | H30 | 179.5° | 180.0° |
| H30 | C28 | C27 | H31 | 174.4° | 157.2° |
| H30 | C28 | C27 | H32 | 55.4° | 82.8° |
| H31 | C27 | C26 | H33 | 73.9° | 97.2° |
| H31 | C27 | C26 | H34 | 45.4° | 142.3° |
| H32 | C27 | C26 | H33 | 167.0° | 22.8° |
| H32 | C27 | C26 | H34 | 73.6° | 97.7° |
| H35 | C32 | H36 | H37 | 120.0° | 120.0° |
| H42 | C36 | H43 | H44 | 120.0° | 120.0° |
| H45 | C35 | H46 | H47 | 120.0° | 120.1° |
