WEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C28 | trip | 1.14Å | 1.11Å | |
| C28 | C27 | sing | 1.43Å | 1.50Å | |
| C29 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C24 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.50Å | |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| C26 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | N4 | sing | 1.47Å | 1.46Å | |
| C25 | C1 | sing | 1.53Å | 1.50Å | |
| N4 | C21 | sing | 1.35Å | 1.48Å | |
| C21 | C20 | sing | 1.51Å | 1.55Å | |
| C21 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C20 | C12 | sing | 1.53Å | 1.51Å | |
| O3 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C12 | N3 | sing | 1.46Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| N3 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | C3 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.72Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | CL2 | sing | 1.74Å | 1.73Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.08Å | 1.08Å | |
| C33 | H23 | sing | 1.08Å | 1.08Å | |
| C34 | H24 | sing | 1.08Å | 1.08Å | |
| C35 | H25 | sing | 1.08Å | 1.08Å | |
| C36 | H26 | sing | 1.08Å | 1.08Å | |
| C37 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| N1 | H32 | sing | 1.01Å | 1.00Å | |
| N1 | H33 | sing | 1.01Å | 1.00Å | |
| N2 | H35 | sing | 0.97Å | 1.00Å | |
| N3 | H36 | sing | 0.97Å | 1.00Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | C34 | C35 | 119.8° | 120.0° |
| C34 | C33 | C24 | 120.1° | 120.0° |
| C34 | C33 | H23 | 119.9° | 120.0° |
| C33 | C34 | H24 | 120.1° | 120.0° |
| C34 | C35 | C36 | 120.3° | 120.0° |
| C35 | C34 | H24 | 120.1° | 120.0° |
| C34 | C35 | H25 | 119.9° | 120.0° |
| C33 | C24 | C23 | 119.9° | 120.0° |
| C33 | C24 | C37 | 119.9° | 120.0° |
| C24 | C33 | H23 | 119.9° | 120.0° |
| C35 | C36 | C37 | 119.8° | 120.0° |
| C36 | C35 | H25 | 119.8° | 120.0° |
| C35 | C36 | H26 | 120.1° | 120.0° |
| N5 | C28 | C27 | 179.5° | 180.0° |
| C28 | C27 | C29 | 120.2° | 120.2° |
| C28 | C27 | C26 | 119.6° | 120.2° |
| C27 | C29 | C30 | 120.3° | 119.9° |
| C29 | C27 | C26 | 120.2° | 119.6° |
| C27 | C29 | H18 | 119.8° | 120.1° |
| C29 | C30 | C31 | 119.5° | 120.1° |
| C30 | C29 | H18 | 119.9° | 120.0° |
| C29 | C30 | H20 | 120.2° | 120.0° |
| C23 | C24 | C37 | 120.2° | 120.0° |
| C24 | C23 | C22 | 111.8° | 109.5° |
| C24 | C23 | H14 | 108.9° | 109.4° |
| C24 | C23 | H15 | 108.9° | 109.4° |
| C24 | C37 | C36 | 120.1° | 120.0° |
| C24 | C37 | H27 | 119.9° | 120.0° |
| C37 | C36 | H26 | 120.1° | 120.0° |
| C36 | C37 | H27 | 120.0° | 120.0° |
| C27 | C26 | C25 | 119.4° | 120.0° |
| C27 | C26 | C32 | 119.5° | 119.9° |
| C30 | C31 | C32 | 120.1° | 120.3° |
| C31 | C30 | H20 | 120.2° | 119.9° |
| C30 | C31 | H21 | 119.9° | 119.8° |
| C23 | C22 | N4 | 108.1° | 109.4° |
| C23 | C22 | H12 | 109.8° | 109.5° |
| C23 | C22 | H13 | 109.8° | 109.5° |
| C22 | C23 | H14 | 108.9° | 109.5° |
| C22 | C23 | H15 | 108.9° | 109.5° |
| C25 | C26 | C32 | 121.1° | 120.1° |
| C26 | C25 | C1 | 110.8° | 109.5° |
| C26 | C25 | H16 | 109.2° | 109.5° |
| C26 | C25 | H17 | 109.1° | 109.4° |
| C26 | C32 | C31 | 120.3° | 120.1° |
| C26 | C32 | H22 | 119.8° | 119.9° |
| C32 | C31 | H21 | 120.0° | 119.8° |
| C31 | C32 | H22 | 119.8° | 120.0° |
| C22 | N4 | C21 | 122.8° | 120.0° |
| N4 | C22 | H12 | 109.8° | 109.4° |
| N4 | C22 | H13 | 109.8° | 109.4° |
| C22 | N4 | H37 | 118.6° | 120.0° |
| C25 | C1 | N1 | 109.4° | 109.5° |
| C25 | C1 | C2 | 109.4° | 109.5° |
| C25 | C1 | H1 | 109.3° | 109.5° |
| C1 | C25 | H16 | 109.1° | 109.5° |
| C1 | C25 | H17 | 109.1° | 109.5° |
| N4 | C21 | C20 | 119.2° | 120.0° |
| N4 | C21 | O1 | 120.8° | 120.0° |
| C21 | N4 | H37 | 118.6° | 120.0° |
| C20 | C21 | O1 | 120.0° | 120.0° |
| C21 | C20 | C12 | 111.1° | 109.4° |
| C21 | C20 | H10 | 109.1° | 109.5° |
| C21 | C20 | H11 | 109.1° | 109.4° |
| N1 | C1 | C2 | 109.8° | 109.5° |
| N1 | C1 | H1 | 109.8° | 109.4° |
| C1 | N1 | H32 | 109.5° | 111.0° |
| C1 | N1 | H33 | 109.5° | 111.0° |
| C1 | C2 | O3 | 119.9° | 120.0° |
| C1 | C2 | N2 | 119.6° | 120.0° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C20 | C12 | N3 | 110.9° | 109.5° |
| C20 | C12 | C13 | 111.1° | 109.4° |
| C20 | C12 | H3 | 108.5° | 109.4° |
| C12 | C20 | H10 | 109.1° | 109.5° |
| C12 | C20 | H11 | 109.1° | 109.4° |
| O3 | C2 | N2 | 120.5° | 120.0° |
| C2 | N2 | C3 | 121.3° | 120.0° |
| C2 | N2 | H35 | 119.4° | 120.0° |
| N3 | C12 | C13 | 108.7° | 109.5° |
| C12 | N3 | C11 | 122.7° | 120.0° |
| N3 | C12 | H3 | 109.0° | 109.5° |
| C12 | N3 | H36 | 118.7° | 120.0° |
| C12 | C13 | C14 | 108.8° | 109.5° |
| C13 | C12 | H3 | 108.5° | 109.5° |
| C12 | C13 | H4 | 109.7° | 109.5° |
| C12 | C13 | H5 | 109.6° | 109.5° |
| N2 | C3 | C11 | 109.8° | 109.5° |
| N2 | C3 | C4 | 110.2° | 109.5° |
| N2 | C3 | H19 | 110.6° | 109.5° |
| C3 | N2 | H35 | 119.3° | 119.9° |
| O2 | C11 | N3 | 120.7° | 120.0° |
| O2 | C11 | C3 | 119.5° | 120.0° |
| N3 | C11 | C3 | 119.8° | 120.0° |
| C11 | N3 | H36 | 118.7° | 120.0° |
| C11 | C3 | C4 | 106.2° | 109.5° |
| C11 | C3 | H19 | 110.0° | 109.5° |
| C13 | C14 | C19 | 120.6° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H4 | 109.7° | 109.4° |
| C14 | C13 | H5 | 109.7° | 109.5° |
| C3 | C4 | C5 | 112.2° | 109.5° |
| C4 | C3 | H19 | 110.0° | 109.5° |
| C3 | C4 | H28 | 108.8° | 109.4° |
| C3 | C4 | H29 | 108.8° | 109.4° |
| C19 | C14 | C15 | 119.3° | 120.0° |
| C14 | C19 | C18 | 120.3° | 120.1° |
| C14 | C19 | H9 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H6 | 119.7° | 120.0° |
| C4 | C5 | C10 | 119.2° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H28 | 108.8° | 109.5° |
| C5 | C4 | H29 | 108.8° | 109.5° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H8 | 119.9° | 120.0° |
| C18 | C19 | H9 | 119.8° | 119.9° |
| C10 | C5 | C6 | 119.6° | 120.0° |
| C5 | C10 | C9 | 119.7° | 120.0° |
| C5 | C10 | H2 | 120.1° | 120.0° |
| C5 | C6 | CL1 | 122.4° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H2 | 120.2° | 120.0° |
| C10 | C9 | H31 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H6 | 119.8° | 120.0° |
| C15 | C16 | H7 | 120.0° | 120.0° |
| CL1 | C6 | C7 | 117.0° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C6 | C7 | H30 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C9 | C8 | CL2 | 121.7° | 120.0° |
| C8 | C9 | H31 | 120.0° | 119.9° |
| C7 | C8 | CL2 | 118.1° | 120.0° |
| C8 | C7 | H30 | 120.1° | 120.0° |
| C18 | C17 | C16 | 119.8° | 119.9° |
| C18 | C17 | F1 | 120.0° | 120.1° |
| C17 | C18 | H8 | 119.9° | 120.0° |
| C16 | C17 | F1 | 120.2° | 120.0° |
| C17 | C16 | H7 | 120.0° | 120.0° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H28 | C4 | H29 | 109.5° | 109.5° |
| H32 | N1 | H33 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | C34 | C35 | H24 | 180.0° | 179.9° |
| C34 | C33 | C24 | H23 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.2° | 0.0° |
| C34 | C33 | C24 | C23 | 180.0° | 180.0° |
| C34 | C33 | C24 | C37 | 0.4° | 0.3° |
| C33 | C34 | C35 | H25 | 179.8° | 180.0° |
| C35 | C34 | C33 | C24 | 0.4° | 0.0° |
| C34 | C35 | C36 | H25 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.1° | 0.2° |
| C35 | C34 | C33 | H23 | 179.6° | 179.9° |
| C34 | C35 | C36 | H26 | 179.9° | 180.0° |
| C33 | C24 | C23 | C37 | 179.5° | 179.7° |
| C33 | C24 | C37 | C36 | 0.3° | 0.6° |
| C33 | C24 | C23 | C22 | 72.6° | 89.7° |
| C33 | C24 | C23 | H14 | 47.8° | 150.3° |
| C33 | C24 | C23 | H15 | 167.1° | 30.3° |
| C24 | C33 | C34 | H24 | 179.6° | 179.9° |
| C33 | C24 | C37 | H27 | 179.7° | 179.7° |
| C35 | C36 | C37 | C24 | 0.1° | 0.5° |
| C35 | C36 | C37 | H26 | 180.0° | 179.8° |
| C36 | C35 | C34 | H24 | 179.8° | 180.0° |
| C35 | C36 | C37 | H27 | 179.9° | 179.8° |
| N5 | C28 | C27 | C29 | 7.0° | 47.4° |
| N5 | C28 | C27 | C26 | 173.2° | 132.6° |
| C28 | C27 | C29 | C26 | 179.8° | 180.0° |
| C28 | C27 | C29 | C30 | 179.9° | 180.0° |
| C28 | C27 | C26 | C25 | 0.4° | 0.0° |
| C28 | C27 | C26 | C32 | 179.8° | 179.7° |
| C28 | C27 | C29 | H18 | 0.1° | 0.0° |
| C27 | C29 | C30 | H18 | 180.0° | 180.0° |
| C27 | C29 | C30 | C31 | 0.1° | 0.0° |
| C29 | C27 | C26 | C25 | 179.9° | 180.0° |
| C29 | C27 | C26 | C32 | 0.0° | 0.2° |
| C27 | C29 | C30 | H20 | 179.9° | 180.0° |
| C30 | C29 | C27 | C26 | 0.2° | 0.0° |
| C29 | C30 | C31 | H20 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.2° |
| C29 | C30 | C31 | H21 | 179.9° | 179.9° |
| C23 | C24 | C37 | C36 | 179.8° | 179.7° |
| C24 | C23 | C22 | H14 | 120.4° | 120.0° |
| C24 | C23 | C22 | H15 | 120.3° | 119.9° |
| C24 | C23 | C22 | N4 | 176.6° | 180.0° |
| C24 | C23 | C22 | H12 | 63.7° | 60.1° |
| C24 | C23 | C22 | H13 | 56.8° | 60.0° |
| C24 | C23 | H14 | H15 | 118.9° | 119.9° |
| C23 | C24 | C33 | H23 | 0.1° | 0.1° |
| C23 | C24 | C37 | H27 | 0.2° | 0.0° |
| C24 | C37 | C36 | H27 | 180.0° | 179.7° |
| C37 | C24 | C23 | C22 | 107.9° | 90.0° |
| C37 | C24 | C23 | H14 | 131.7° | 30.1° |
| C37 | C24 | C23 | H15 | 12.4° | 150.0° |
| C37 | C24 | C33 | H23 | 179.6° | 179.8° |
| C24 | C37 | C36 | H26 | 179.9° | 179.7° |
| C37 | C36 | C35 | H25 | 179.9° | 179.8° |
| C27 | C26 | C25 | C32 | 179.8° | 179.7° |
| C27 | C26 | C32 | C31 | 0.1° | 0.5° |
| C27 | C26 | C25 | C1 | 131.4° | 85.3° |
| C27 | C26 | C25 | H16 | 108.4° | 34.7° |
| C27 | C26 | C25 | H17 | 11.2° | 154.7° |
| C26 | C27 | C29 | H18 | 179.9° | 180.0° |
| C27 | C26 | C32 | H22 | 179.8° | 179.7° |
| C30 | C31 | C32 | C26 | 0.2° | 0.5° |
| C30 | C31 | C32 | H21 | 180.0° | 179.8° |
| C31 | C30 | C29 | H18 | 179.9° | 180.0° |
| C30 | C31 | C32 | H22 | 179.8° | 179.7° |
| C23 | C22 | N4 | H12 | 119.8° | 120.0° |
| C23 | C22 | N4 | H13 | 119.8° | 120.0° |
| C23 | C22 | N4 | C21 | 163.0° | 180.0° |
| C23 | C22 | H12 | H13 | 120.7° | 120.1° |
| C22 | C23 | H14 | H15 | 118.9° | 120.1° |
| C23 | C22 | N4 | H37 | 16.9° | 0.0° |
| C25 | C26 | C32 | C31 | 179.7° | 179.8° |
| C26 | C25 | C1 | H16 | 120.2° | 120.0° |
| C26 | C25 | C1 | H17 | 120.2° | 120.0° |
| C26 | C25 | C1 | N1 | 179.0° | 64.9° |
| C26 | C25 | C1 | C2 | 58.8° | 175.1° |
| C26 | C25 | C1 | H1 | 60.8° | 55.0° |
| C26 | C25 | H16 | H17 | 119.4° | 120.0° |
| C25 | C26 | C32 | H22 | 0.4° | 0.0° |
| C26 | C32 | C31 | H22 | 180.0° | 179.8° |
| C32 | C26 | C25 | C1 | 48.8° | 95.0° |
| C32 | C26 | C25 | H16 | 71.4° | 145.0° |
| C32 | C26 | C25 | H17 | 169.0° | 25.0° |
| C26 | C32 | C31 | H21 | 179.8° | 179.7° |
| C32 | C31 | C30 | H20 | 179.9° | 179.8° |
| C22 | N4 | C21 | H37 | 180.0° | 180.0° |
| C22 | N4 | C21 | C20 | 179.9° | 180.0° |
| C22 | N4 | C21 | O1 | 0.3° | 0.0° |
| N4 | C22 | H12 | H13 | 120.6° | 119.9° |
| N4 | C22 | C23 | H14 | 56.2° | 60.0° |
| N4 | C22 | C23 | H15 | 63.1° | 60.0° |
| C25 | C1 | N1 | C2 | 120.0° | 120.0° |
| C25 | C1 | N1 | H1 | 119.9° | 120.0° |
| C25 | C1 | C2 | H1 | 119.5° | 120.0° |
| C25 | C1 | C2 | O3 | 56.2° | 100.0° |
| C25 | C1 | C2 | N2 | 123.2° | 80.0° |
| C1 | C25 | H16 | H17 | 119.4° | 120.0° |
| C25 | C1 | N1 | H32 | 180.0° | 63.9° |
| C25 | C1 | N1 | H33 | 60.0° | 60.0° |
| N4 | C21 | C20 | O1 | 179.9° | 179.9° |
| N4 | C21 | C20 | C12 | 128.0° | 180.0° |
| N4 | C21 | C20 | H10 | 111.7° | 60.0° |
| N4 | C21 | C20 | H11 | 7.8° | 60.1° |
| C21 | N4 | C22 | H12 | 43.3° | 60.0° |
| C21 | N4 | C22 | H13 | 77.2° | 60.0° |
| C21 | C20 | C12 | H10 | 120.3° | 120.0° |
| C21 | C20 | C12 | H11 | 120.2° | 119.9° |
| C21 | C20 | C12 | N3 | 170.8° | 65.0° |
| C21 | C20 | C12 | C13 | 49.8° | 175.0° |
| C21 | C20 | C12 | H3 | 69.4° | 55.1° |
| C21 | C20 | H10 | H11 | 119.3° | 120.0° |
| C20 | C21 | N4 | H37 | 0.1° | 0.1° |
| O1 | C21 | C20 | C12 | 52.1° | 0.1° |
| O1 | C21 | C20 | H10 | 68.1° | 120.0° |
| O1 | C21 | C20 | H11 | 172.3° | 120.0° |
| O1 | C21 | N4 | H37 | 179.8° | 180.0° |
| N1 | C1 | C2 | H1 | 120.5° | 120.0° |
| N1 | C1 | C2 | O3 | 63.8° | 20.0° |
| N1 | C1 | C2 | N2 | 116.8° | 160.0° |
| N1 | C1 | C25 | H16 | 60.8° | 175.0° |
| N1 | C1 | C25 | H17 | 58.8° | 55.0° |
| C1 | N1 | H32 | H33 | 120.0° | 123.9° |
| C1 | C2 | O3 | N2 | 179.4° | 180.0° |
| C1 | C2 | N2 | C3 | 179.4° | 180.0° |
| C2 | C1 | C25 | H16 | 179.0° | 55.0° |
| C2 | C1 | C25 | H17 | 61.4° | 65.0° |
| C2 | C1 | N1 | H32 | 60.0° | 176.1° |
| C2 | C1 | N1 | H33 | 180.0° | 60.0° |
| C1 | C2 | N2 | H35 | 0.6° | 0.0° |
| C20 | C12 | N3 | C13 | 122.4° | 120.0° |
| C20 | C12 | N3 | H3 | 119.4° | 120.0° |
| C20 | C12 | C13 | H3 | 119.2° | 120.0° |
| C20 | C12 | N3 | C11 | 83.0° | 155.0° |
| C20 | C12 | C13 | C14 | 173.8° | 175.0° |
| C20 | C12 | C13 | H4 | 66.3° | 65.0° |
| C20 | C12 | C13 | H5 | 53.9° | 55.0° |
| C12 | C20 | H10 | H11 | 119.3° | 120.0° |
| C20 | C12 | N3 | H36 | 96.9° | 25.0° |
| O3 | C2 | N2 | C3 | 0.1° | 0.0° |
| O3 | C2 | C1 | H1 | 175.7° | 139.9° |
| O3 | C2 | N2 | H35 | 180.0° | 180.0° |
| C2 | N2 | C3 | H35 | 180.0° | 180.0° |
| C2 | N2 | C3 | C11 | 115.2° | 155.0° |
| C2 | N2 | C3 | C4 | 128.2° | 85.0° |
| N2 | C2 | C1 | H1 | 3.6° | 40.0° |
| C2 | N2 | C3 | H19 | 6.4° | 35.0° |
| N3 | C12 | C13 | H3 | 118.5° | 120.0° |
| C12 | N3 | C11 | O2 | 0.3° | 0.0° |
| C12 | N3 | C11 | H36 | 180.0° | 180.0° |
| C12 | N3 | C11 | C3 | 178.3° | 180.0° |
| N3 | C12 | C13 | C14 | 63.9° | 65.0° |
| N3 | C12 | C13 | H4 | 56.0° | 55.0° |
| N3 | C12 | C13 | H5 | 176.2° | 175.0° |
| N3 | C12 | C20 | H10 | 68.9° | 175.0° |
| N3 | C12 | C20 | H11 | 50.6° | 55.0° |
| C13 | C12 | N3 | C11 | 154.5° | 85.0° |
| C12 | C13 | C14 | H4 | 119.9° | 120.0° |
| C12 | C13 | C14 | H5 | 119.9° | 120.0° |
| C12 | C13 | C14 | C19 | 93.3° | 89.9° |
| C12 | C13 | C14 | C15 | 86.5° | 89.7° |
| C12 | C13 | H4 | H5 | 120.3° | 120.0° |
| C13 | C12 | C20 | H10 | 170.0° | 55.0° |
| C13 | C12 | C20 | H11 | 70.5° | 65.0° |
| C13 | C12 | N3 | H36 | 25.5° | 95.0° |
| N2 | C3 | C11 | O2 | 38.7° | 0.0° |
| N2 | C3 | C11 | N3 | 142.8° | 180.0° |
| N2 | C3 | C11 | C4 | 119.1° | 120.0° |
| N2 | C3 | C11 | H19 | 121.9° | 120.0° |
| N2 | C3 | C4 | H19 | 122.1° | 120.0° |
| N2 | C3 | C4 | C5 | 76.6° | 65.0° |
| N2 | C3 | C4 | H28 | 163.0° | 175.0° |
| N2 | C3 | C4 | H29 | 43.8° | 55.1° |
| O2 | C11 | N3 | C3 | 178.6° | 180.0° |
| O2 | C11 | C3 | C4 | 80.4° | 120.0° |
| O2 | C11 | C3 | H19 | 160.6° | 120.0° |
| O2 | C11 | N3 | H36 | 179.7° | 180.0° |
| N3 | C11 | C3 | C4 | 98.1° | 60.0° |
| C11 | N3 | C12 | H3 | 36.4° | 35.0° |
| N3 | C11 | C3 | H19 | 20.8° | 60.0° |
| C11 | C3 | C4 | H19 | 119.0° | 120.0° |
| C11 | C3 | C4 | C5 | 164.5° | 175.0° |
| C11 | C3 | C4 | H28 | 44.1° | 55.0° |
| C11 | C3 | C4 | H29 | 75.0° | 64.9° |
| C11 | C3 | N2 | H35 | 64.8° | 25.0° |
| C3 | C11 | N3 | H36 | 1.8° | 0.0° |
| C13 | C14 | C19 | C15 | 179.7° | 179.6° |
| C13 | C14 | C19 | C18 | 179.8° | 179.8° |
| C13 | C14 | C15 | C16 | 179.7° | 179.9° |
| C14 | C13 | C12 | H3 | 54.6° | 55.0° |
| C14 | C13 | H4 | H5 | 120.3° | 119.9° |
| C13 | C14 | C15 | H6 | 0.3° | 0.1° |
| C13 | C14 | C19 | H9 | 0.3° | 0.1° |
| C3 | C4 | C5 | H28 | 120.4° | 119.9° |
| C3 | C4 | C5 | H29 | 120.4° | 120.0° |
| C3 | C4 | C5 | C10 | 88.4° | 100.0° |
| C3 | C4 | C5 | C6 | 91.9° | 80.0° |
| C3 | C4 | H28 | H29 | 118.7° | 119.9° |
| C4 | C3 | N2 | H35 | 51.8° | 95.0° |
| C14 | C19 | C18 | H9 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C19 | C14 | C13 | H4 | 26.7° | 30.1° |
| C19 | C14 | C13 | H5 | 146.9° | 150.0° |
| C19 | C14 | C15 | H6 | 180.0° | 179.7° |
| C14 | C19 | C18 | H8 | 179.9° | 179.7° |
| C15 | C14 | C19 | C18 | 0.0° | 0.6° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H4 | 153.6° | 150.3° |
| C15 | C14 | C13 | H5 | 33.4° | 30.3° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C19 | H9 | 180.0° | 179.7° |
| C4 | C5 | C10 | C6 | 179.7° | 179.9° |
| C4 | C5 | C10 | C9 | 180.0° | 179.9° |
| C4 | C5 | C6 | CL1 | 0.8° | 0.1° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C10 | H2 | 0.0° | 0.3° |
| C5 | C4 | C3 | H19 | 45.5° | 55.0° |
| C5 | C4 | H28 | H29 | 118.8° | 120.1° |
| C19 | C18 | C17 | H8 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C19 | C18 | C17 | F1 | 179.9° | 179.7° |
| C5 | C10 | C9 | H2 | 180.0° | 179.8° |
| C10 | C5 | C6 | CL1 | 179.5° | 180.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.1° |
| C5 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C5 | C4 | H28 | 151.2° | 20.0° |
| C10 | C5 | C4 | H29 | 32.0° | 140.1° |
| C5 | C10 | C9 | H31 | 179.9° | 179.7° |
| C6 | C5 | C10 | C9 | 0.3° | 0.1° |
| C5 | C6 | CL1 | C7 | 179.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | H2 | 179.7° | 179.7° |
| C6 | C5 | C4 | H28 | 28.5° | 160.1° |
| C6 | C5 | C4 | H29 | 147.7° | 40.0° |
| C5 | C6 | C7 | H30 | 179.6° | 179.9° |
| C10 | C9 | C8 | H31 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | CL2 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | F1 | 180.0° | 180.0° |
| CL1 | C6 | C7 | C8 | 179.5° | 179.9° |
| CL1 | C6 | C7 | H30 | 0.6° | 0.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H30 | 180.0° | 179.9° |
| C6 | C7 | C8 | CL2 | 179.7° | 179.9° |
| C9 | C8 | C7 | CL2 | 179.7° | 179.9° |
| C8 | C9 | C10 | H2 | 179.9° | 179.7° |
| C9 | C8 | C7 | H30 | 180.0° | 180.0° |
| C7 | C8 | C9 | H31 | 179.8° | 179.7° |
| CL2 | C8 | C7 | H30 | 0.3° | 0.1° |
| CL2 | C8 | C9 | H31 | 0.1° | 0.2° |
| C18 | C17 | C16 | F1 | 179.9° | 180.0° |
| C18 | C17 | C16 | H7 | 179.9° | 180.0° |
| C17 | C18 | C19 | H9 | 179.9° | 179.7° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | H8 | 179.8° | 180.0° |
| F1 | C17 | C16 | H7 | 0.1° | 0.0° |
| F1 | C17 | C18 | H8 | 0.1° | 0.0° |
| H1 | C1 | C25 | H16 | 59.4° | 65.0° |
| H1 | C1 | C25 | H17 | 179.1° | 175.0° |
| H1 | C1 | N1 | H32 | 60.1° | 56.1° |
| H1 | C1 | N1 | H33 | 59.9° | 180.0° |
| H2 | C10 | C9 | H31 | 0.1° | 0.1° |
| H3 | C12 | C13 | H4 | 174.5° | 175.0° |
| H3 | C12 | C13 | H5 | 65.3° | 65.0° |
| H3 | C12 | C20 | H10 | 50.8° | 65.0° |
| H3 | C12 | C20 | H11 | 170.3° | 175.0° |
| H3 | C12 | N3 | H36 | 143.6° | 145.0° |
| H6 | C15 | C16 | H7 | 0.0° | 0.0° |
| H8 | C18 | C19 | H9 | 0.1° | 0.0° |
| H12 | C22 | C23 | H14 | 176.0° | 60.0° |
| H12 | C22 | C23 | H15 | 56.7° | 180.0° |
| H12 | C22 | N4 | H37 | 136.7° | 120.1° |
| H13 | C22 | C23 | H14 | 63.6° | 180.0° |
| H13 | C22 | C23 | H15 | 177.1° | 60.0° |
| H13 | C22 | N4 | H37 | 102.8° | 120.0° |
| H18 | C29 | C30 | H20 | 0.1° | 0.0° |
| H19 | C3 | C4 | H28 | 74.9° | 65.0° |
| H19 | C3 | C4 | H29 | 166.0° | 175.0° |
| H19 | C3 | N2 | H35 | 173.6° | 145.0° |
| H20 | C30 | C31 | H21 | 0.1° | 0.0° |
| H21 | C31 | C32 | H22 | 0.2° | 0.1° |
| H23 | C33 | C34 | H24 | 0.4° | 0.0° |
| H24 | C34 | C35 | H25 | 0.2° | 0.1° |
| H25 | C35 | C36 | H26 | 0.1° | 0.0° |
| H26 | C36 | C37 | H27 | 0.1° | 0.0° |
