WEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C25 | sing | 1.43Å | 1.38Å | |
| O1 | C26 | sing | 1.43Å | 1.39Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| N5 | C30 | trip | 1.14Å | 1.11Å | |
| C30 | C29 | sing | 1.43Å | 1.50Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C31 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | N4 | sing | 1.47Å | 1.46Å | |
| C28 | C27 | sing | 1.51Å | 1.51Å | |
| C28 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C21 | sing | 1.35Å | 1.33Å | |
| C27 | C1 | sing | 1.53Å | 1.50Å | |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C21 | O2 | doub | 1.21Å | 1.23Å | |
| C20 | C12 | sing | 1.53Å | 1.50Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| O4 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C12 | N3 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N3 | C11 | sing | 1.35Å | 1.33Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C11 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C3 | 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 | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C6 | 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 | 1.50Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.35Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| C33 | H11 | sing | 1.08Å | 1.08Å | |
| C34 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.08Å | 1.08Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| N1 | H34 | sing | 1.01Å | 1.00Å | |
| N1 | H35 | sing | 1.01Å | 1.00Å | |
| N2 | H37 | sing | 0.97Å | 1.00Å | |
| N3 | H38 | sing | 0.97Å | 1.00Å | |
| N4 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O1 | C26 | 114.8° | 114.0° |
| O1 | C25 | C24 | 108.5° | 109.5° |
| O1 | C25 | H21 | 109.7° | 109.5° |
| O1 | C25 | H22 | 109.7° | 109.5° |
| O1 | C26 | H23 | 109.5° | 109.5° |
| O1 | C26 | H24 | 109.5° | 109.5° |
| O1 | C26 | H25 | 109.5° | 109.5° |
| C25 | C24 | C23 | 109.4° | 109.5° |
| C25 | C24 | H19 | 109.5° | 109.5° |
| C25 | C24 | H20 | 109.5° | 109.4° |
| C24 | C25 | H21 | 109.7° | 109.4° |
| C24 | C25 | H22 | 109.7° | 109.4° |
| N5 | C30 | C29 | 179.5° | 180.0° |
| C30 | C29 | C31 | 120.5° | 120.2° |
| C30 | C29 | C28 | 119.0° | 120.1° |
| C24 | C23 | C22 | 110.9° | 109.5° |
| C24 | C23 | H17 | 109.1° | 109.4° |
| C24 | C23 | H18 | 109.1° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| C29 | C31 | C32 | 120.1° | 119.9° |
| C31 | C29 | C28 | 120.5° | 119.7° |
| C29 | C31 | H10 | 120.0° | 120.1° |
| C31 | C32 | C33 | 119.7° | 120.1° |
| C32 | C31 | H10 | 120.0° | 120.0° |
| C31 | C32 | H29 | 120.2° | 120.0° |
| C29 | C28 | C27 | 119.3° | 120.1° |
| C29 | C28 | C34 | 119.4° | 119.8° |
| C32 | C33 | C34 | 120.1° | 120.3° |
| C32 | C33 | H11 | 120.0° | 119.9° |
| C33 | C32 | H29 | 120.1° | 119.9° |
| C23 | C22 | N4 | 106.7° | 109.4° |
| C23 | C22 | H15 | 110.2° | 109.5° |
| C23 | C22 | H16 | 110.2° | 109.5° |
| C22 | C23 | H17 | 109.1° | 109.5° |
| C22 | C23 | H18 | 109.1° | 109.5° |
| C22 | N4 | C21 | 123.7° | 119.9° |
| N4 | C22 | H15 | 110.1° | 109.5° |
| N4 | C22 | H16 | 110.2° | 109.5° |
| C22 | N4 | H39 | 118.1° | 120.1° |
| C27 | C28 | C34 | 121.3° | 120.1° |
| C28 | C27 | C1 | 110.2° | 109.5° |
| C28 | C27 | H26 | 109.3° | 109.5° |
| C28 | C27 | H27 | 109.3° | 109.5° |
| C28 | C34 | C33 | 120.3° | 120.2° |
| C28 | C34 | H12 | 119.8° | 119.9° |
| C34 | C33 | H11 | 120.0° | 119.8° |
| C33 | C34 | H12 | 119.8° | 119.9° |
| N4 | C21 | C20 | 118.6° | 120.0° |
| N4 | C21 | O2 | 121.2° | 120.0° |
| C21 | N4 | H39 | 118.1° | 120.0° |
| C27 | C1 | N1 | 109.9° | 109.5° |
| C27 | C1 | C2 | 109.5° | 109.5° |
| C27 | C1 | H13 | 109.2° | 109.5° |
| C1 | C27 | H26 | 109.3° | 109.5° |
| C1 | C27 | H27 | 109.3° | 109.5° |
| C20 | C21 | O2 | 120.2° | 120.0° |
| C21 | C20 | C12 | 110.2° | 109.5° |
| C21 | C20 | H8 | 109.3° | 109.5° |
| C21 | C20 | H9 | 109.3° | 109.5° |
| C20 | C12 | N3 | 109.7° | 109.4° |
| C20 | C12 | C13 | 112.8° | 109.5° |
| C20 | C12 | H2 | 108.1° | 109.5° |
| C12 | C20 | H8 | 109.3° | 109.4° |
| C12 | C20 | H9 | 109.3° | 109.5° |
| N1 | C1 | C2 | 109.2° | 109.5° |
| N1 | C1 | H13 | 109.7° | 109.5° |
| C1 | N1 | H34 | 109.5° | 111.1° |
| C1 | N1 | H35 | 109.5° | 111.0° |
| C1 | C2 | O4 | 119.8° | 120.0° |
| C1 | C2 | N2 | 119.3° | 120.0° |
| C2 | C1 | H13 | 109.2° | 109.5° |
| O4 | C2 | N2 | 120.9° | 119.9° |
| C2 | N2 | C3 | 121.9° | 120.0° |
| C2 | N2 | H37 | 119.0° | 120.0° |
| N3 | C12 | C13 | 109.5° | 109.5° |
| C12 | N3 | C11 | 118.9° | 120.0° |
| N3 | C12 | H2 | 108.6° | 109.5° |
| C12 | N3 | H38 | 120.6° | 120.1° |
| C12 | C13 | C14 | 108.9° | 109.5° |
| C13 | C12 | H2 | 108.0° | 109.5° |
| C12 | C13 | H3 | 109.6° | 109.5° |
| C12 | C13 | H4 | 109.6° | 109.5° |
| N3 | C11 | O3 | 119.6° | 120.0° |
| N3 | C11 | C3 | 120.2° | 120.0° |
| C11 | N3 | H38 | 120.6° | 120.0° |
| N2 | C3 | C11 | 112.4° | 109.5° |
| N2 | C3 | C4 | 109.0° | 109.4° |
| N2 | C3 | H28 | 109.8° | 109.4° |
| C3 | N2 | H37 | 119.1° | 120.0° |
| C13 | C14 | C19 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C14 | C13 | H3 | 109.6° | 109.5° |
| C14 | C13 | H4 | 109.6° | 109.5° |
| O3 | C11 | C3 | 120.2° | 120.0° |
| C11 | C3 | C4 | 107.0° | 109.5° |
| C11 | C3 | H28 | 109.3° | 109.5° |
| C3 | C4 | C5 | 109.1° | 109.5° |
| C4 | C3 | H28 | 109.1° | 109.5° |
| C3 | C4 | H30 | 109.5° | 109.4° |
| C3 | C4 | H31 | 109.6° | 109.5° |
| C19 | C14 | C15 | 120.4° | 120.1° |
| C14 | C19 | C18 | 120.6° | 120.0° |
| C14 | C19 | H7 | 119.8° | 120.0° |
| C14 | C15 | C16 | 121.6° | 120.1° |
| C14 | C15 | H5 | 119.2° | 120.0° |
| C4 | C5 | C10 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H30 | 109.6° | 109.5° |
| C5 | C4 | H31 | 109.5° | 109.5° |
| C19 | C18 | C17 | 118.8° | 119.9° |
| C18 | C19 | H7 | 119.7° | 119.9° |
| C19 | C18 | H14 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | H5 | 119.2° | 120.0° |
| C15 | C16 | H6 | 120.0° | 120.0° |
| C10 | C5 | C6 | 119.7° | 120.0° |
| C5 | C10 | C9 | 119.7° | 120.0° |
| C5 | C10 | H1 | 120.1° | 120.0° |
| C5 | C6 | CL1 | 121.2° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.1° |
| C9 | C10 | H1 | 120.2° | 120.0° |
| C10 | C9 | H33 | 119.9° | 120.0° |
| CL1 | C6 | C7 | 118.3° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H32 | 120.1° | 120.1° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | CL2 | 121.5° | 120.1° |
| C8 | C9 | H33 | 119.9° | 120.0° |
| C7 | C8 | CL2 | 118.5° | 120.0° |
| C8 | C7 | H32 | 120.1° | 120.0° |
| C18 | C17 | C16 | 118.6° | 120.0° |
| C18 | C17 | F1 | 120.3° | 120.0° |
| C17 | C18 | H14 | 120.6° | 120.0° |
| C16 | C17 | F1 | 121.1° | 120.0° |
| C17 | C16 | H6 | 119.9° | 120.0° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| H23 | C26 | H25 | 109.5° | 109.4° |
| H24 | C26 | H25 | 109.4° | 109.4° |
| H26 | C27 | H27 | 109.5° | 109.4° |
| H30 | C4 | H31 | 109.5° | 109.4° |
| H34 | N1 | H35 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C25 | C24 | H21 | 119.8° | 120.1° |
| O1 | C25 | C24 | H22 | 119.9° | 120.0° |
| O1 | C25 | C24 | C23 | 147.5° | 180.0° |
| O1 | C25 | C24 | H19 | 27.5° | 59.9° |
| O1 | C25 | C24 | H20 | 92.5° | 60.0° |
| O1 | C25 | H21 | H22 | 120.5° | 120.0° |
| C25 | O1 | C26 | H23 | 180.0° | 60.0° |
| C25 | O1 | C26 | H24 | 60.0° | 60.0° |
| C25 | O1 | C26 | H25 | 60.0° | 180.0° |
| C26 | O1 | C25 | C24 | 102.7° | 180.0° |
| C26 | O1 | C25 | H21 | 137.5° | 60.0° |
| C26 | O1 | C25 | H22 | 17.2° | 60.0° |
| O1 | C26 | H23 | H24 | 120.0° | 120.0° |
| O1 | C26 | H23 | H25 | 120.0° | 120.1° |
| O1 | C26 | H24 | H25 | 120.0° | 120.1° |
| C25 | C24 | C23 | H19 | 120.0° | 120.0° |
| C25 | C24 | C23 | H20 | 120.0° | 120.0° |
| C25 | C24 | C23 | C22 | 179.3° | 180.0° |
| C25 | C24 | C23 | H17 | 60.5° | 60.0° |
| C25 | C24 | C23 | H18 | 59.1° | 60.0° |
| C25 | C24 | H19 | H20 | 120.0° | 119.9° |
| C24 | C25 | H21 | H22 | 120.5° | 119.9° |
| N5 | C30 | C29 | C31 | 7.6° | 81.2° |
| N5 | C30 | C29 | C28 | 172.3° | 98.8° |
| C30 | C29 | C31 | C28 | 179.9° | 180.0° |
| C30 | C29 | C31 | C32 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.0° | 0.0° |
| C30 | C29 | C28 | C34 | 180.0° | 180.0° |
| C30 | C29 | C31 | H10 | 0.0° | 0.3° |
| C24 | C23 | C22 | H17 | 120.2° | 120.0° |
| C24 | C23 | C22 | H18 | 120.2° | 120.0° |
| C24 | C23 | C22 | N4 | 165.2° | 180.0° |
| C24 | C23 | C22 | H15 | 75.3° | 60.1° |
| C24 | C23 | C22 | H16 | 45.6° | 60.0° |
| C24 | C23 | H17 | H18 | 119.4° | 120.0° |
| C23 | C24 | H19 | H20 | 120.0° | 120.0° |
| C23 | C24 | C25 | H21 | 92.7° | 59.9° |
| C23 | C24 | C25 | H22 | 27.6° | 60.0° |
| C29 | C31 | C32 | H10 | 180.0° | 179.7° |
| C29 | C31 | C32 | C33 | 0.0° | 0.1° |
| C31 | C29 | C28 | C27 | 179.9° | 180.0° |
| C31 | C29 | C28 | C34 | 0.1° | 0.0° |
| C29 | C31 | C32 | H29 | 179.9° | 179.9° |
| C32 | C31 | C29 | C28 | 0.1° | 0.0° |
| C31 | C32 | C33 | H29 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.0° | 0.1° |
| C31 | C32 | C33 | H11 | 180.0° | 180.0° |
| C29 | C28 | C27 | C34 | 179.9° | 180.0° |
| C29 | C28 | C34 | C33 | 0.1° | 0.0° |
| C29 | C28 | C27 | C1 | 136.8° | 85.0° |
| C28 | C29 | C31 | H10 | 179.9° | 179.7° |
| C29 | C28 | C34 | H12 | 180.0° | 180.0° |
| C29 | C28 | C27 | H26 | 103.1° | 35.0° |
| C29 | C28 | C27 | H27 | 16.7° | 155.0° |
| C32 | C33 | C34 | C28 | 0.0° | 0.1° |
| C32 | C33 | C34 | H11 | 180.0° | 179.9° |
| C33 | C32 | C31 | H10 | 180.0° | 179.7° |
| C32 | C33 | C34 | H12 | 179.9° | 180.0° |
| C23 | C22 | N4 | H15 | 119.6° | 120.0° |
| C23 | C22 | N4 | H16 | 119.6° | 120.0° |
| C23 | C22 | N4 | C21 | 158.8° | 180.0° |
| C23 | C22 | H15 | H16 | 121.3° | 120.0° |
| C22 | C23 | H17 | H18 | 119.4° | 120.0° |
| C22 | C23 | C24 | H19 | 59.3° | 59.9° |
| C22 | C23 | C24 | H20 | 60.7° | 60.0° |
| C23 | C22 | N4 | H39 | 21.2° | 0.0° |
| C22 | N4 | C21 | H39 | 180.0° | 180.0° |
| C22 | N4 | C21 | C20 | 179.7° | 180.0° |
| C22 | N4 | C21 | O2 | 0.7° | 0.0° |
| N4 | C22 | H15 | H16 | 121.3° | 120.1° |
| N4 | C22 | C23 | H17 | 45.0° | 60.0° |
| N4 | C22 | C23 | H18 | 74.6° | 60.0° |
| C27 | C28 | C34 | C33 | 180.0° | 180.0° |
| C28 | C27 | C1 | H26 | 120.1° | 120.0° |
| C28 | C27 | C1 | H27 | 120.1° | 120.0° |
| C28 | C27 | C1 | N1 | 178.5° | 65.0° |
| C28 | C27 | C1 | C2 | 61.5° | 175.0° |
| C27 | C28 | C34 | H12 | 0.0° | 0.0° |
| C28 | C27 | C1 | H13 | 58.1° | 55.0° |
| C28 | C27 | H26 | H27 | 119.7° | 120.0° |
| C28 | C34 | C33 | H12 | 180.0° | 180.0° |
| C34 | C28 | C27 | C1 | 43.1° | 95.0° |
| C28 | C34 | C33 | H11 | 180.0° | 180.0° |
| C34 | C28 | C27 | H26 | 77.0° | 145.0° |
| C34 | C28 | C27 | H27 | 163.3° | 25.0° |
| C34 | C33 | C32 | H29 | 180.0° | 180.0° |
| N4 | C21 | C20 | O2 | 179.6° | 180.0° |
| N4 | C21 | C20 | C12 | 127.7° | 180.0° |
| N4 | C21 | C20 | H8 | 112.2° | 60.1° |
| N4 | C21 | C20 | H9 | 7.6° | 60.0° |
| C21 | N4 | C22 | H15 | 39.2° | 60.0° |
| C21 | N4 | C22 | H16 | 81.6° | 60.1° |
| C27 | C1 | N1 | C2 | 120.2° | 120.0° |
| C27 | C1 | N1 | H13 | 120.1° | 120.0° |
| C27 | C1 | C2 | H13 | 119.6° | 120.0° |
| C27 | C1 | C2 | O4 | 52.7° | 100.0° |
| C27 | C1 | C2 | N2 | 126.4° | 80.0° |
| C1 | C27 | H26 | H27 | 119.7° | 120.0° |
| C27 | C1 | N1 | H34 | 180.0° | 60.0° |
| C27 | C1 | N1 | H35 | 60.0° | 176.0° |
| C21 | C20 | C12 | H8 | 120.1° | 120.0° |
| C21 | C20 | C12 | H9 | 120.1° | 120.0° |
| C21 | C20 | C12 | N3 | 173.6° | 65.0° |
| C21 | C20 | C12 | C13 | 51.3° | 175.0° |
| C21 | C20 | C12 | H2 | 68.1° | 55.0° |
| C21 | C20 | H8 | H9 | 119.6° | 120.1° |
| C20 | C21 | N4 | H39 | 0.3° | 0.0° |
| O2 | C21 | C20 | C12 | 52.7° | 0.1° |
| O2 | C21 | C20 | H8 | 67.4° | 120.0° |
| O2 | C21 | C20 | H9 | 172.8° | 119.9° |
| O2 | C21 | N4 | H39 | 179.3° | 180.0° |
| C20 | C12 | N3 | C13 | 124.3° | 120.0° |
| C20 | C12 | N3 | H2 | 118.0° | 120.0° |
| C20 | C12 | C13 | H2 | 119.4° | 120.0° |
| C20 | C12 | N3 | C11 | 103.0° | 155.0° |
| C20 | C12 | C13 | C14 | 174.2° | 175.0° |
| C20 | C12 | C13 | H3 | 65.9° | 65.0° |
| C20 | C12 | C13 | H4 | 54.3° | 55.0° |
| C12 | C20 | H8 | H9 | 119.7° | 120.0° |
| C20 | C12 | N3 | H38 | 77.0° | 25.0° |
| N1 | C1 | C2 | H13 | 120.0° | 120.0° |
| N1 | C1 | C2 | O4 | 67.7° | 20.0° |
| N1 | C1 | C2 | N2 | 113.2° | 160.0° |
| N1 | C1 | C27 | H26 | 58.4° | 174.9° |
| N1 | C1 | C27 | H27 | 61.4° | 55.0° |
| C1 | N1 | H34 | H35 | 120.0° | 124.0° |
| C1 | C2 | O4 | N2 | 179.1° | 180.0° |
| C1 | C2 | N2 | C3 | 179.1° | 180.0° |
| C2 | C1 | C27 | H26 | 178.4° | 55.0° |
| C2 | C1 | C27 | H27 | 58.6° | 65.0° |
| C2 | C1 | N1 | H34 | 59.8° | 60.0° |
| C2 | C1 | N1 | H35 | 179.8° | 64.0° |
| C1 | C2 | N2 | H37 | 0.9° | 0.0° |
| O4 | C2 | N2 | C3 | 1.8° | 0.0° |
| O4 | C2 | C1 | H13 | 172.2° | 140.0° |
| O4 | C2 | N2 | H37 | 178.2° | 180.0° |
| C2 | N2 | C3 | H37 | 180.0° | 180.0° |
| C2 | N2 | C3 | C11 | 116.6° | 155.0° |
| C2 | N2 | C3 | C4 | 124.8° | 85.0° |
| N2 | C2 | C1 | H13 | 6.9° | 40.0° |
| C2 | N2 | C3 | H28 | 5.3° | 35.0° |
| N3 | C12 | C13 | H2 | 118.1° | 120.0° |
| C12 | N3 | C11 | H38 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 63.3° | 65.0° |
| C12 | N3 | C11 | O3 | 0.4° | 0.0° |
| C12 | N3 | C11 | C3 | 178.0° | 180.0° |
| N3 | C12 | C13 | H3 | 56.6° | 55.0° |
| N3 | C12 | C13 | H4 | 176.8° | 175.0° |
| N3 | C12 | C20 | H8 | 66.3° | 175.0° |
| N3 | C12 | C20 | H9 | 53.5° | 55.0° |
| C13 | C12 | N3 | C11 | 132.8° | 85.0° |
| C12 | C13 | C14 | H3 | 119.9° | 120.0° |
| C12 | C13 | C14 | H4 | 119.9° | 120.0° |
| C12 | C13 | C14 | C19 | 88.1° | 90.0° |
| C12 | C13 | C14 | C15 | 91.3° | 89.7° |
| C12 | C13 | H3 | H4 | 120.3° | 120.0° |
| C13 | C12 | C20 | H8 | 171.4° | 55.0° |
| C13 | C12 | C20 | H9 | 68.8° | 65.0° |
| C13 | C12 | N3 | H38 | 47.3° | 95.0° |
| N3 | C11 | C3 | N2 | 123.8° | 180.0° |
| N3 | C11 | O3 | C3 | 178.5° | 180.0° |
| N3 | C11 | C3 | C4 | 116.5° | 60.0° |
| C11 | N3 | C12 | H2 | 15.0° | 35.0° |
| N3 | C11 | C3 | H28 | 1.6° | 60.0° |
| N2 | C3 | C11 | O3 | 57.7° | 0.0° |
| N2 | C3 | C11 | C4 | 119.7° | 120.0° |
| N2 | C3 | C11 | H28 | 122.3° | 120.0° |
| N2 | C3 | C4 | H28 | 120.0° | 119.9° |
| N2 | C3 | C4 | C5 | 71.2° | 65.0° |
| N2 | C3 | C4 | H30 | 168.8° | 175.0° |
| N2 | C3 | C4 | H31 | 48.7° | 55.0° |
| C13 | C14 | C19 | C15 | 179.5° | 179.7° |
| C13 | C14 | C19 | C18 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | C13 | C12 | H2 | 54.8° | 55.0° |
| C14 | C13 | H3 | H4 | 120.2° | 120.0° |
| C13 | C14 | C15 | H5 | 0.3° | 0.1° |
| C13 | C14 | C19 | H7 | 0.5° | 0.0° |
| O3 | C11 | C3 | C4 | 62.0° | 120.0° |
| O3 | C11 | C3 | H28 | 179.9° | 119.9° |
| O3 | C11 | N3 | H38 | 179.5° | 180.0° |
| C11 | C3 | C4 | H28 | 118.2° | 120.1° |
| C11 | C3 | C4 | C5 | 166.9° | 175.0° |
| C11 | C3 | C4 | H30 | 47.0° | 55.0° |
| C11 | C3 | C4 | H31 | 73.1° | 65.0° |
| C11 | C3 | N2 | H37 | 63.4° | 25.0° |
| C3 | C11 | N3 | H38 | 2.0° | 0.0° |
| C3 | C4 | C5 | H30 | 119.9° | 120.0° |
| C3 | C4 | C5 | H31 | 119.9° | 120.0° |
| C3 | C4 | C5 | C10 | 89.8° | 100.0° |
| C3 | C4 | C5 | C6 | 89.0° | 80.0° |
| C3 | C4 | H30 | H31 | 120.2° | 120.0° |
| C4 | C3 | N2 | H37 | 55.2° | 95.0° |
| C14 | C19 | C18 | H7 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C14 | C13 | H3 | 31.8° | 30.0° |
| C19 | C14 | C13 | H4 | 151.9° | 150.0° |
| C19 | C14 | C15 | H5 | 179.8° | 179.7° |
| C14 | C19 | C18 | H14 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.3° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C13 | H3 | 148.7° | 150.3° |
| C15 | C14 | C13 | H4 | 28.6° | 30.3° |
| C14 | C15 | C16 | H6 | 179.8° | 179.9° |
| C15 | C14 | C19 | H7 | 179.9° | 179.7° |
| C4 | C5 | C10 | C6 | 178.8° | 180.0° |
| C4 | C5 | C10 | C9 | 179.0° | 180.0° |
| C4 | C5 | C6 | CL1 | 0.6° | 0.0° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C4 | C5 | C10 | H1 | 1.0° | 0.3° |
| C5 | C4 | C3 | H28 | 48.7° | 54.9° |
| C5 | C4 | H30 | H31 | 120.2° | 120.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C19 | C18 | C17 | F1 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | F1 | 179.6° | 180.0° |
| C5 | C10 | C9 | H1 | 180.0° | 179.7° |
| C10 | C5 | C6 | CL1 | 179.4° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C5 | C4 | H30 | 150.2° | 20.0° |
| C10 | C5 | C4 | H31 | 30.1° | 140.0° |
| C5 | C10 | C9 | H33 | 179.9° | 179.7° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C5 | C6 | CL1 | C7 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H30 | 30.9° | 160.0° |
| C6 | C5 | C4 | H31 | 151.0° | 40.0° |
| C5 | C6 | C7 | H32 | 180.0° | 179.9° |
| C10 | C9 | C8 | H33 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.2° | 0.1° |
| C10 | C9 | C8 | CL2 | 179.7° | 180.0° |
| CL1 | C6 | C7 | C8 | 179.6° | 179.9° |
| CL1 | C6 | C7 | H32 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | H32 | 180.0° | 179.9° |
| C6 | C7 | C8 | CL2 | 179.8° | 180.0° |
| C9 | C8 | C7 | CL2 | 180.0° | 179.9° |
| C8 | C9 | C10 | H1 | 179.9° | 179.7° |
| C9 | C8 | C7 | H32 | 179.8° | 180.0° |
| C7 | C8 | C9 | H33 | 179.8° | 179.7° |
| CL2 | C8 | C7 | H32 | 0.2° | 0.1° |
| CL2 | C8 | C9 | H33 | 0.3° | 0.2° |
| C18 | C17 | C16 | F1 | 179.8° | 179.7° |
| C18 | C17 | C16 | H6 | 179.9° | 179.8° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | H5 | 179.8° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.7° |
| F1 | C17 | C16 | H6 | 0.4° | 0.1° |
| F1 | C17 | C18 | H14 | 0.2° | 0.0° |
| H1 | C10 | C9 | H33 | 0.1° | 0.0° |
| H2 | C12 | C13 | H3 | 174.7° | 175.0° |
| H2 | C12 | C13 | H4 | 65.1° | 65.0° |
| H2 | C12 | C20 | H8 | 52.0° | 65.0° |
| H2 | C12 | C20 | H9 | 171.8° | 175.0° |
| H2 | C12 | N3 | H38 | 165.0° | 145.0° |
| H5 | C15 | C16 | H6 | 0.2° | 0.0° |
| H7 | C19 | C18 | H14 | 0.0° | 0.0° |
| H10 | C31 | C32 | H29 | 0.1° | 0.2° |
| H11 | C33 | C34 | H12 | 0.1° | 0.1° |
| H11 | C33 | C32 | H29 | 0.0° | 0.1° |
| H13 | C1 | C27 | H26 | 62.0° | 65.0° |
| H13 | C1 | C27 | H27 | 178.2° | 175.0° |
| H13 | C1 | N1 | H34 | 59.9° | 180.0° |
| H13 | C1 | N1 | H35 | 60.1° | 56.0° |
| H15 | C22 | C23 | H17 | 164.5° | 59.9° |
| H15 | C22 | C23 | H18 | 44.9° | 180.0° |
| H15 | C22 | N4 | H39 | 140.7° | 120.0° |
| H16 | C22 | C23 | H17 | 74.6° | 180.0° |
| H16 | C22 | C23 | H18 | 165.8° | 60.0° |
| H16 | C22 | N4 | H39 | 98.4° | 120.0° |
| H17 | C23 | C24 | H19 | 179.5° | 180.0° |
| H17 | C23 | C24 | H20 | 59.5° | 60.0° |
| H18 | C23 | C24 | H19 | 60.9° | 60.0° |
| H18 | C23 | C24 | H20 | 179.0° | NaN° |
| H19 | C24 | C25 | H21 | 147.3° | 180.0° |
| H19 | C24 | C25 | H22 | 92.4° | 60.1° |
| H20 | C24 | C25 | H21 | 27.3° | 60.1° |
| H20 | C24 | C25 | H22 | 147.6° | 180.0° |
| H23 | C26 | H24 | H25 | 120.0° | 119.9° |
| H28 | C3 | C4 | H30 | 71.2° | 65.1° |
| H28 | C3 | C4 | H31 | 168.7° | 175.0° |
| H28 | C3 | N2 | H37 | 174.7° | 145.0° |
