WBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | N4 | sing | 1.47Å | 1.46Å | |
| C36 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C34 | sing | 1.47Å | 1.48Å | |
| C34 | C24 | sing | 1.53Å | 1.55Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| N6 | C29 | trip | 1.14Å | 1.11Å | |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C28 | sing | 1.40Å | 1.53Å | Aromatic |
| C29 | C28 | sing | 1.43Å | 1.52Å | |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.57Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N3 | sing | 1.46Å | 1.50Å | |
| C27 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.55Å | |
| N3 | C20 | sing | 1.35Å | 1.33Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C20 | O2 | doub | 1.21Å | 1.19Å | |
| C20 | C19 | sing | 1.51Å | 1.57Å | |
| C19 | C11 | sing | 1.53Å | 1.54Å | |
| C25 | N5 | sing | 1.47Å | 1.43Å | |
| C25 | C1 | sing | 1.51Å | 1.55Å | |
| O1 | C1 | doub | 1.21Å | 1.19Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| N2 | C10 | sing | 1.35Å | 1.34Å | |
| O3 | C10 | doub | 1.21Å | 1.19Å | |
| C10 | C2 | sing | 1.51Å | 1.33Å | |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.40Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.57Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | CL2 | sing | 1.74Å | 1.73Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | F1 | sing | 1.35Å | 1.35Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | 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 | |
| C30 | H25 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C33 | H28 | sing | 1.08Å | 1.08Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C8 | H37 | sing | 1.08Å | 1.08Å | |
| C9 | H38 | sing | 1.08Å | 1.08Å | |
| N1 | H39 | sing | 0.97Å | 1.00Å | |
| N2 | H40 | sing | 0.97Å | 1.00Å | |
| N3 | H41 | sing | 0.97Å | 1.00Å | |
| N5 | H43 | sing | 1.01Å | 1.00Å | |
| N5 | H44 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | N4 | C36 | 110.1° | 111.0° |
| C35 | N4 | C34 | 109.8° | 111.0° |
| N4 | C35 | H31 | 109.5° | 109.4° |
| N4 | C35 | H32 | 109.5° | 109.4° |
| N4 | C35 | H33 | 109.5° | 109.5° |
| C36 | N4 | C34 | 110.0° | 111.0° |
| N4 | C36 | H34 | 109.5° | 109.5° |
| N4 | C36 | H35 | 109.5° | 109.5° |
| N4 | C36 | H36 | 109.5° | 109.5° |
| N4 | C34 | C24 | 108.5° | 109.5° |
| N4 | C34 | H29 | 109.7° | 109.4° |
| N4 | C34 | H30 | 109.7° | 109.5° |
| C34 | C24 | C23 | 110.6° | 109.5° |
| C34 | C24 | H20 | 109.2° | 109.5° |
| C34 | C24 | H21 | 109.2° | 109.5° |
| C24 | C34 | H29 | 109.7° | 109.5° |
| C24 | C34 | H30 | 109.7° | 109.5° |
| C24 | C23 | C22 | 109.0° | 109.5° |
| C24 | C23 | H18 | 109.6° | 109.5° |
| C24 | C23 | H19 | 109.6° | 109.4° |
| C23 | C24 | H20 | 109.2° | 109.5° |
| C23 | C24 | H21 | 109.2° | 109.4° |
| C23 | C22 | C21 | 111.5° | 109.5° |
| C23 | C22 | H16 | 108.9° | 109.6° |
| C23 | C22 | H17 | 109.0° | 109.5° |
| C22 | C23 | H18 | 109.6° | 109.5° |
| C22 | C23 | H19 | 109.6° | 109.4° |
| N6 | C29 | C28 | 179.5° | 180.0° |
| C31 | C30 | C28 | 118.0° | 119.8° |
| C30 | C31 | C32 | 120.0° | 120.2° |
| C31 | C30 | H25 | 121.0° | 120.1° |
| C30 | C31 | H26 | 120.0° | 119.9° |
| C30 | C28 | C29 | 121.2° | 120.1° |
| C30 | C28 | C27 | 119.0° | 119.7° |
| C28 | C30 | H25 | 121.0° | 120.1° |
| C29 | C28 | C27 | 119.8° | 120.2° |
| C31 | C32 | C33 | 121.7° | 120.3° |
| C32 | C31 | H26 | 120.0° | 119.9° |
| C31 | C32 | H27 | 119.1° | 119.9° |
| C28 | C27 | C33 | 119.8° | 119.8° |
| C28 | C27 | C26 | 119.1° | 120.1° |
| C22 | C21 | N3 | 107.4° | 109.5° |
| C22 | C21 | H14 | 110.0° | 109.4° |
| C22 | C21 | H15 | 110.0° | 109.5° |
| C21 | C22 | H16 | 109.0° | 109.5° |
| C21 | C22 | H17 | 109.0° | 109.4° |
| C32 | C33 | C27 | 121.5° | 120.2° |
| C33 | C32 | H27 | 119.1° | 119.8° |
| C32 | C33 | H28 | 119.2° | 119.9° |
| C21 | N3 | C20 | 121.2° | 120.0° |
| N3 | C21 | H14 | 110.0° | 109.5° |
| N3 | C21 | H15 | 110.0° | 109.5° |
| C21 | N3 | H41 | 119.4° | 120.0° |
| C33 | C27 | C26 | 121.1° | 120.1° |
| C27 | C33 | H28 | 119.3° | 119.9° |
| C27 | C26 | C25 | 110.4° | 109.5° |
| C27 | C26 | H23 | 109.2° | 109.5° |
| C27 | C26 | H24 | 109.2° | 109.5° |
| N3 | C20 | O2 | 120.3° | 120.0° |
| N3 | C20 | C19 | 119.4° | 120.0° |
| C20 | N3 | H41 | 119.4° | 120.0° |
| C26 | C25 | N5 | 108.8° | 109.4° |
| C26 | C25 | C1 | 110.2° | 109.5° |
| C26 | C25 | H22 | 109.3° | 109.5° |
| C25 | C26 | H23 | 109.2° | 109.5° |
| C25 | C26 | H24 | 109.2° | 109.5° |
| O2 | C20 | C19 | 120.3° | 120.0° |
| C20 | C19 | C11 | 109.6° | 109.5° |
| C20 | C19 | H10 | 109.4° | 109.5° |
| C20 | C19 | H11 | 109.4° | 109.5° |
| C19 | C11 | N2 | 110.2° | 109.4° |
| C19 | C11 | C12 | 109.2° | 109.5° |
| C19 | C11 | H5 | 108.8° | 109.5° |
| C11 | C19 | H10 | 109.5° | 109.4° |
| C11 | C19 | H11 | 109.4° | 109.5° |
| N5 | C25 | C1 | 108.8° | 109.4° |
| N5 | C25 | H22 | 110.7° | 109.5° |
| C25 | N5 | H43 | 109.5° | 111.0° |
| C25 | N5 | H44 | 109.5° | 111.0° |
| C25 | C1 | O1 | 119.9° | 120.0° |
| C25 | C1 | N1 | 119.7° | 119.9° |
| C1 | C25 | H22 | 109.0° | 109.5° |
| O1 | C1 | N1 | 120.4° | 120.0° |
| C1 | N1 | C2 | 121.7° | 120.0° |
| C1 | N1 | H39 | 119.2° | 120.0° |
| N2 | C11 | C12 | 109.8° | 109.4° |
| C11 | N2 | C10 | 122.3° | 120.0° |
| N2 | C11 | H5 | 109.9° | 109.5° |
| C11 | N2 | H40 | 118.8° | 120.1° |
| C11 | C12 | C13 | 108.5° | 109.5° |
| C12 | C11 | H5 | 109.0° | 109.5° |
| C11 | C12 | H12 | 109.7° | 109.5° |
| C11 | C12 | H13 | 109.7° | 109.4° |
| N1 | C2 | C10 | 112.5° | 109.5° |
| N1 | C2 | C3 | 108.8° | 109.5° |
| N1 | C2 | H1 | 107.8° | 109.5° |
| C2 | N1 | H39 | 119.2° | 120.0° |
| N2 | C10 | O3 | 120.3° | 120.0° |
| N2 | C10 | C2 | 119.5° | 120.0° |
| C10 | N2 | H40 | 118.8° | 120.0° |
| O3 | C10 | C2 | 120.2° | 120.0° |
| C10 | C2 | C3 | 109.4° | 109.5° |
| C10 | C2 | H1 | 109.6° | 109.4° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C12 | C13 | C18 | 120.0° | 120.0° |
| C13 | C12 | H12 | 109.7° | 109.5° |
| C13 | C12 | H13 | 109.7° | 109.4° |
| C2 | C3 | C4 | 109.9° | 109.5° |
| C3 | C2 | H1 | 108.6° | 109.5° |
| C2 | C3 | H2 | 109.4° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C14 | C13 | C18 | 120.2° | 120.1° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | H6 | 120.2° | 120.0° |
| C13 | C18 | C17 | 120.2° | 120.0° |
| C13 | C18 | H9 | 119.9° | 120.0° |
| C3 | C4 | C9 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | H2 | 109.4° | 109.4° |
| C4 | C3 | H3 | 109.4° | 109.4° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H6 | 120.2° | 120.0° |
| C14 | C15 | H7 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C18 | C17 | H8 | 120.1° | 120.0° |
| C17 | C18 | H9 | 119.9° | 120.0° |
| C9 | C4 | C5 | 119.5° | 120.0° |
| C4 | C9 | C8 | 120.0° | 120.1° |
| C4 | C9 | H38 | 120.0° | 120.0° |
| C4 | C5 | CL1 | 121.0° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H37 | 120.0° | 120.1° |
| C8 | C9 | H38 | 120.0° | 119.9° |
| CL1 | C5 | C6 | 118.6° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.0° |
| C8 | C7 | CL2 | 121.3° | 120.0° |
| C7 | C8 | H37 | 120.0° | 120.0° |
| C6 | C7 | CL2 | 118.9° | 120.0° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.0° | 119.9° |
| C15 | C16 | F1 | 120.3° | 120.0° |
| C16 | C15 | H7 | 119.9° | 120.0° |
| C17 | C16 | F1 | 119.7° | 120.0° |
| C16 | C17 | H8 | 120.1° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.4° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.4° |
| H23 | C26 | H24 | 109.5° | 109.4° |
| H29 | C34 | H30 | 109.5° | 109.5° |
| H31 | C35 | H32 | 109.5° | 109.5° |
| H31 | C35 | H33 | 109.4° | 109.5° |
| H32 | C35 | H33 | 109.4° | 109.5° |
| H34 | C36 | H35 | 109.5° | 109.5° |
| H34 | C36 | H36 | 109.4° | 109.5° |
| H35 | C36 | H36 | 109.5° | 109.4° |
| H43 | N5 | H44 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | N4 | C36 | C34 | 121.1° | 123.9° |
| C35 | N4 | C34 | C24 | 60.0° | 170.0° |
| C35 | N4 | C34 | H29 | 179.9° | 50.0° |
| C35 | N4 | C34 | H30 | 59.8° | 70.0° |
| N4 | C35 | H31 | H32 | 120.0° | 119.9° |
| N4 | C35 | H31 | H33 | 120.0° | 120.0° |
| N4 | C35 | H32 | H33 | 120.0° | 120.0° |
| C35 | N4 | C36 | H34 | 180.0° | 59.9° |
| C35 | N4 | C36 | H35 | 60.0° | 180.0° |
| C35 | N4 | C36 | H36 | 60.0° | 60.1° |
| C36 | N4 | C34 | C24 | 178.7° | 66.1° |
| C36 | N4 | C34 | H29 | 58.8° | 173.9° |
| C36 | N4 | C34 | H30 | 61.5° | 54.0° |
| C36 | N4 | C35 | H31 | 180.0° | 56.1° |
| C36 | N4 | C35 | H32 | 60.0° | 176.0° |
| C36 | N4 | C35 | H33 | 60.0° | 63.9° |
| N4 | C36 | H34 | H35 | 120.0° | 120.0° |
| N4 | C36 | H34 | H36 | 120.0° | 120.0° |
| N4 | C36 | H35 | H36 | 120.0° | 120.0° |
| N4 | C34 | C24 | H29 | 119.8° | 120.0° |
| N4 | C34 | C24 | H30 | 119.8° | 120.0° |
| N4 | C34 | C24 | C23 | 150.8° | 180.0° |
| N4 | C34 | C24 | H20 | 30.6° | 60.0° |
| N4 | C34 | C24 | H21 | 89.1° | 60.0° |
| N4 | C34 | H29 | H30 | 120.4° | 120.0° |
| C34 | N4 | C35 | H31 | 58.8° | 180.0° |
| C34 | N4 | C35 | H32 | 61.2° | 60.1° |
| C34 | N4 | C35 | H33 | 178.8° | 60.0° |
| C34 | N4 | C36 | H34 | 58.9° | 64.0° |
| C34 | N4 | C36 | H35 | 178.9° | 56.1° |
| C34 | N4 | C36 | H36 | 61.1° | 176.0° |
| C34 | C24 | C23 | H20 | 120.2° | 120.1° |
| C34 | C24 | C23 | H21 | 120.2° | 120.0° |
| C34 | C24 | C23 | C22 | 127.8° | 180.0° |
| C34 | C24 | C23 | H18 | 7.9° | 60.0° |
| C34 | C24 | C23 | H19 | 112.3° | 60.0° |
| C34 | C24 | H20 | H21 | 119.5° | 120.0° |
| C24 | C34 | H29 | H30 | 120.4° | 120.0° |
| C24 | C23 | C22 | H18 | 119.9° | 120.0° |
| C24 | C23 | C22 | H19 | 119.9° | 119.9° |
| C24 | C23 | C22 | C21 | 179.7° | 180.0° |
| C24 | C23 | C22 | H16 | 60.0° | 59.9° |
| C24 | C23 | C22 | H17 | 59.3° | 60.0° |
| C24 | C23 | H18 | H19 | 120.2° | 120.0° |
| C23 | C24 | H20 | H21 | 119.5° | 119.9° |
| C23 | C24 | C34 | H29 | 89.4° | 60.0° |
| C23 | C24 | C34 | H30 | 30.9° | 60.0° |
| C23 | C22 | C21 | H16 | 120.3° | 120.1° |
| C23 | C22 | C21 | H17 | 120.3° | 120.0° |
| C23 | C22 | C21 | N3 | 120.6° | 180.0° |
| C23 | C22 | C21 | H14 | 119.7° | 60.0° |
| C23 | C22 | C21 | H15 | 1.0° | 59.9° |
| C23 | C22 | H16 | H17 | 119.0° | 120.0° |
| C22 | C23 | H18 | H19 | 120.2° | 120.0° |
| C22 | C23 | C24 | H20 | 112.0° | 59.9° |
| C22 | C23 | C24 | H21 | 7.6° | 60.0° |
| N6 | C29 | C28 | C30 | 4.6° | 175.9° |
| N6 | C29 | C28 | C27 | 175.1° | 4.1° |
| C31 | C30 | C28 | H25 | 180.0° | 180.0° |
| C31 | C30 | C28 | C29 | 179.9° | 180.0° |
| C30 | C31 | C32 | H26 | 180.0° | 179.9° |
| C31 | C30 | C28 | C27 | 0.5° | 0.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C30 | C31 | C32 | H27 | 180.0° | 180.0° |
| C30 | C28 | C29 | C27 | 179.7° | 180.0° |
| C28 | C30 | C31 | C32 | 0.4° | 0.0° |
| C30 | C28 | C27 | C33 | 0.2° | 0.0° |
| C30 | C28 | C27 | C26 | 179.7° | 179.7° |
| C28 | C30 | C31 | H26 | 179.7° | 179.9° |
| C29 | C28 | C27 | C33 | 179.9° | 179.9° |
| C29 | C28 | C27 | C26 | 0.0° | 0.2° |
| C29 | C28 | C30 | H25 | 0.2° | 0.1° |
| C31 | C32 | C33 | H27 | 180.0° | 180.0° |
| C31 | C32 | C33 | C27 | 0.3° | 0.1° |
| C32 | C31 | C30 | H25 | 179.6° | 179.9° |
| C31 | C32 | C33 | H28 | 179.7° | 179.7° |
| C28 | C27 | C33 | C32 | 0.2° | 0.1° |
| C28 | C27 | C33 | C26 | 179.8° | 179.7° |
| C28 | C27 | C26 | C25 | 137.0° | 85.2° |
| C28 | C27 | C26 | H23 | 102.9° | 34.8° |
| C28 | C27 | C26 | H24 | 16.8° | 154.7° |
| C27 | C28 | C30 | H25 | 179.5° | 180.0° |
| C28 | C27 | C33 | H28 | 179.8° | 179.7° |
| C22 | C21 | N3 | H14 | 119.7° | 120.0° |
| C22 | C21 | N3 | H15 | 119.7° | 120.0° |
| C22 | C21 | N3 | C20 | 149.6° | 180.0° |
| C22 | C21 | H14 | H15 | 121.0° | 120.0° |
| C21 | C22 | H16 | H17 | 119.1° | 119.9° |
| C21 | C22 | C23 | H18 | 59.7° | 60.0° |
| C21 | C22 | C23 | H19 | 60.4° | 60.1° |
| C22 | C21 | N3 | H41 | 30.4° | 0.0° |
| C32 | C33 | C27 | H28 | 180.0° | 179.8° |
| C32 | C33 | C27 | C26 | 180.0° | 179.8° |
| C33 | C32 | C31 | H26 | 180.0° | 179.9° |
| C21 | N3 | C20 | H41 | 180.0° | 179.9° |
| C21 | N3 | C20 | O2 | 0.2° | 0.0° |
| C21 | N3 | C20 | C19 | 179.9° | 180.0° |
| N3 | C21 | H14 | H15 | 120.9° | 120.1° |
| N3 | C21 | C22 | H16 | 0.3° | 59.9° |
| N3 | C21 | C22 | H17 | 119.0° | 60.0° |
| C33 | C27 | C26 | C25 | 43.2° | 95.1° |
| C33 | C27 | C26 | H23 | 76.9° | 144.9° |
| C33 | C27 | C26 | H24 | 163.3° | 25.0° |
| C27 | C33 | C32 | H27 | 179.7° | 179.9° |
| C27 | C26 | C25 | H23 | 120.1° | 120.0° |
| C27 | C26 | C25 | H24 | 120.1° | 120.0° |
| C27 | C26 | C25 | N5 | 176.3° | 65.0° |
| C27 | C26 | C25 | C1 | 57.2° | 175.0° |
| C27 | C26 | C25 | H22 | 62.7° | 54.9° |
| C27 | C26 | H23 | H24 | 119.6° | 120.0° |
| C26 | C27 | C33 | H28 | 0.1° | 0.0° |
| N3 | C20 | O2 | C19 | 180.0° | 180.0° |
| N3 | C20 | C19 | C11 | 137.8° | 180.0° |
| N3 | C20 | C19 | H10 | 102.1° | 60.1° |
| N3 | C20 | C19 | H11 | 17.9° | 60.0° |
| C20 | N3 | C21 | H14 | 29.9° | 60.0° |
| C20 | N3 | C21 | H15 | 90.7° | 60.0° |
| C26 | C25 | N5 | C1 | 120.0° | 120.0° |
| C26 | C25 | N5 | H22 | 120.2° | 120.0° |
| C26 | C25 | C1 | H22 | 120.0° | 120.0° |
| C26 | C25 | C1 | O1 | 50.9° | 100.0° |
| C26 | C25 | C1 | N1 | 128.5° | 80.0° |
| C25 | C26 | H23 | H24 | 119.6° | 120.0° |
| C26 | C25 | N5 | H43 | 180.0° | 60.0° |
| C26 | C25 | N5 | H44 | 60.0° | 176.0° |
| O2 | C20 | C19 | C11 | 42.1° | 0.0° |
| O2 | C20 | C19 | H10 | 77.9° | 120.0° |
| O2 | C20 | C19 | H11 | 162.1° | 120.0° |
| O2 | C20 | N3 | H41 | 179.9° | 180.0° |
| C20 | C19 | C11 | H10 | 120.0° | 120.0° |
| C20 | C19 | C11 | H11 | 120.0° | 120.1° |
| C20 | C19 | C11 | N2 | 177.6° | 65.1° |
| C20 | C19 | C11 | C12 | 61.7° | 175.0° |
| C20 | C19 | C11 | H5 | 57.1° | 54.9° |
| C20 | C19 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | N3 | H41 | 0.1° | 0.1° |
| C19 | C11 | N2 | C12 | 120.3° | 119.9° |
| C19 | C11 | N2 | H5 | 119.8° | 120.0° |
| C19 | C11 | C12 | H5 | 118.7° | 120.1° |
| C19 | C11 | N2 | C10 | 101.6° | 155.0° |
| C19 | C11 | C12 | C13 | 177.0° | 175.0° |
| C11 | C19 | H10 | H11 | 120.0° | 120.0° |
| C19 | C11 | C12 | H12 | 57.1° | 64.9° |
| C19 | C11 | C12 | H13 | 63.2° | 55.1° |
| C19 | C11 | N2 | H40 | 78.4° | 25.0° |
| N5 | C25 | C1 | H22 | 120.8° | 120.0° |
| N5 | C25 | C1 | O1 | 68.2° | 20.0° |
| N5 | C25 | C1 | N1 | 112.3° | 160.0° |
| N5 | C25 | C26 | H23 | 63.6° | 175.0° |
| N5 | C25 | C26 | H24 | 56.2° | 55.0° |
| C25 | N5 | H43 | H44 | 120.0° | 124.0° |
| C25 | C1 | O1 | N1 | 179.4° | 180.0° |
| C25 | C1 | N1 | C2 | 178.9° | 180.0° |
| C1 | C25 | C26 | H23 | 177.3° | 55.0° |
| C1 | C25 | C26 | H24 | 63.0° | 64.9° |
| C25 | C1 | N1 | H39 | 1.0° | 0.0° |
| C1 | C25 | N5 | H43 | 60.0° | 60.0° |
| C1 | C25 | N5 | H44 | 180.0° | 64.0° |
| O1 | C1 | N1 | C2 | 1.7° | 0.0° |
| O1 | C1 | C25 | H22 | 170.9° | 140.0° |
| O1 | C1 | N1 | H39 | 178.4° | 180.0° |
| C1 | N1 | C2 | H39 | 180.0° | 180.0° |
| C1 | N1 | C2 | C10 | 110.3° | 155.0° |
| C1 | N1 | C2 | C3 | 128.3° | 85.0° |
| C1 | N1 | C2 | H1 | 10.7° | 35.0° |
| N1 | C1 | C25 | H22 | 8.5° | 40.0° |
| N2 | C11 | C12 | H5 | 120.4° | 120.0° |
| C11 | N2 | C10 | H40 | 180.0° | 180.0° |
| C11 | N2 | C10 | O3 | 0.1° | 0.1° |
| C11 | N2 | C10 | C2 | 179.0° | 180.0° |
| N2 | C11 | C12 | C13 | 56.0° | 65.1° |
| N2 | C11 | C19 | H10 | 57.6° | 175.0° |
| N2 | C11 | C19 | H11 | 62.4° | 55.0° |
| N2 | C11 | C12 | H12 | 63.8° | 55.0° |
| N2 | C11 | C12 | H13 | 175.9° | 175.0° |
| C12 | C11 | N2 | C10 | 138.1° | 85.1° |
| C11 | C12 | C13 | H12 | 119.8° | 120.1° |
| C11 | C12 | C13 | H13 | 119.9° | 119.9° |
| C11 | C12 | C13 | C14 | 86.7° | 90.1° |
| C11 | C12 | C13 | C18 | 93.1° | 90.2° |
| C12 | C11 | C19 | H10 | 178.3° | 55.1° |
| C12 | C11 | C19 | H11 | 58.3° | 64.9° |
| C11 | C12 | H12 | H13 | 120.5° | 120.0° |
| C12 | C11 | N2 | H40 | 41.9° | 94.9° |
| N1 | C2 | C10 | N2 | 133.7° | 180.0° |
| N1 | C2 | C10 | O3 | 47.2° | 0.1° |
| N1 | C2 | C10 | C3 | 121.1° | 120.0° |
| N1 | C2 | C10 | H1 | 120.0° | 120.0° |
| N1 | C2 | C3 | H1 | 117.1° | 120.0° |
| N1 | C2 | C3 | C4 | 66.8° | 65.0° |
| N1 | C2 | C3 | H2 | 173.1° | 175.0° |
| N1 | C2 | C3 | H3 | 53.2° | 55.0° |
| N2 | C10 | O3 | C2 | 179.1° | 179.9° |
| N2 | C10 | C2 | C3 | 105.2° | 59.9° |
| N2 | C10 | C2 | H1 | 13.8° | 60.0° |
| C10 | N2 | C11 | H5 | 18.3° | 35.0° |
| O3 | C10 | C2 | C3 | 73.9° | 120.0° |
| O3 | C10 | C2 | H1 | 167.1° | 120.1° |
| O3 | C10 | N2 | H40 | 179.9° | 179.9° |
| C10 | C2 | C3 | H1 | 119.6° | 119.9° |
| C10 | C2 | C3 | C4 | 169.9° | 175.0° |
| C10 | C2 | C3 | H2 | 49.8° | 55.0° |
| C10 | C2 | C3 | H3 | 70.1° | 65.1° |
| C10 | C2 | N1 | H39 | 69.8° | 25.0° |
| C2 | C10 | N2 | H40 | 1.0° | 0.0° |
| C12 | C13 | C14 | C18 | 179.8° | 179.7° |
| C12 | C13 | C14 | C15 | 179.7° | 179.7° |
| C12 | C13 | C18 | C17 | 179.6° | 179.7° |
| C13 | C12 | C11 | H5 | 64.3° | 54.9° |
| C12 | C13 | C14 | H6 | 0.3° | 0.2° |
| C12 | C13 | C18 | H9 | 0.4° | 0.2° |
| C13 | C12 | H12 | H13 | 120.4° | 120.0° |
| C2 | C3 | C4 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | C9 | 90.8° | 100.0° |
| C2 | C3 | C4 | C5 | 88.9° | 79.7° |
| C2 | C3 | H2 | H3 | 119.8° | 120.1° |
| C3 | C2 | N1 | H39 | 51.7° | 95.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C14 | C13 | C18 | H9 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 153.5° | 30.0° |
| C14 | C13 | C12 | H13 | 33.2° | 150.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | H9 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.3° | 0.1° |
| C18 | C13 | C14 | H6 | 179.9° | 180.0° |
| C13 | C18 | C17 | H8 | 179.7° | 180.0° |
| C18 | C13 | C12 | H12 | 26.7° | 149.7° |
| C18 | C13 | C12 | H13 | 147.0° | 29.7° |
| C3 | C4 | C9 | C5 | 179.7° | 179.7° |
| C3 | C4 | C9 | C8 | 179.6° | 179.8° |
| C3 | C4 | C5 | CL1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | C3 | C2 | H1 | 50.3° | 55.0° |
| C4 | C3 | H2 | H3 | 119.8° | 119.9° |
| C3 | C4 | C9 | H38 | 0.4° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | F1 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C18 | C17 | C16 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | F1 | 179.9° | 179.9° |
| C4 | C9 | C8 | H38 | 180.0° | 179.8° |
| C9 | C4 | C5 | CL1 | 179.5° | 179.8° |
| C9 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C9 | C8 | C7 | 0.0° | 0.5° |
| C9 | C4 | C3 | H2 | 149.1° | 20.0° |
| C9 | C4 | C3 | H3 | 29.3° | 140.0° |
| C4 | C9 | C8 | H37 | 180.0° | 179.7° |
| C5 | C4 | C9 | C8 | 0.0° | 0.5° |
| C4 | C5 | CL1 | C6 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 31.2° | 160.3° |
| C5 | C4 | C3 | H3 | 151.1° | 40.3° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C4 | C9 | H38 | 180.0° | 179.7° |
| C9 | C8 | C7 | H37 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C9 | C8 | C7 | CL2 | 179.9° | 179.7° |
| CL1 | C5 | C6 | C7 | 179.6° | 180.0° |
| CL1 | C5 | C6 | H4 | 0.3° | 0.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL2 | 180.0° | 180.0° |
| C8 | C7 | C6 | CL2 | 179.8° | 180.0° |
| C8 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | C8 | C9 | H38 | 180.0° | 179.7° |
| C6 | C7 | C8 | H37 | 179.9° | 180.0° |
| CL2 | C7 | C6 | H4 | 0.1° | 0.0° |
| CL2 | C7 | C8 | H37 | 0.1° | 0.0° |
| C15 | C16 | C17 | F1 | 179.8° | 180.0° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C17 | H8 | 179.7° | 180.0° |
| C17 | C16 | C15 | H7 | 179.9° | 180.0° |
| C16 | C17 | C18 | H9 | 179.7° | 180.0° |
| F1 | C16 | C15 | H7 | 0.1° | 0.0° |
| F1 | C16 | C17 | H8 | 0.1° | 0.0° |
| H1 | C2 | C3 | H2 | 69.8° | 64.9° |
| H1 | C2 | C3 | H3 | 170.3° | 175.0° |
| H1 | C2 | N1 | H39 | 169.3° | 145.0° |
| H5 | C11 | C19 | H10 | 62.9° | 65.0° |
| H5 | C11 | C19 | H11 | 177.1° | 175.0° |
| H5 | C11 | C12 | H12 | 175.8° | 175.0° |
| H5 | C11 | C12 | H13 | 55.5° | 65.0° |
| H5 | C11 | N2 | H40 | 161.7° | 145.0° |
| H6 | C14 | C15 | H7 | 0.0° | 0.1° |
| H8 | C17 | C18 | H9 | 0.3° | 0.1° |
| H14 | C21 | C22 | H16 | 120.0° | 60.1° |
| H14 | C21 | C22 | H17 | 0.6° | 180.0° |
| H14 | C21 | N3 | H41 | 150.1° | 120.0° |
| H15 | C21 | C22 | H16 | 119.4° | NaN° |
| H15 | C21 | C22 | H17 | 121.3° | 60.1° |
| H15 | C21 | N3 | H41 | 89.3° | 120.1° |
| H16 | C22 | C23 | H18 | 180.0° | 180.0° |
| H16 | C22 | C23 | H19 | 59.9° | 60.0° |
| H17 | C22 | C23 | H18 | 60.6° | 60.0° |
| H17 | C22 | C23 | H19 | 179.2° | 180.0° |
| H18 | C23 | C24 | H20 | 128.0° | 179.9° |
| H18 | C23 | C24 | H21 | 112.3° | 60.0° |
| H19 | C23 | C24 | H20 | 7.9° | 60.0° |
| H19 | C23 | C24 | H21 | 127.5° | 179.9° |
| H20 | C24 | C34 | H29 | 150.4° | 180.0° |
| H20 | C24 | C34 | H30 | 89.2° | 60.0° |
| H21 | C24 | C34 | H29 | 30.8° | 60.0° |
| H21 | C24 | C34 | H30 | 151.1° | 180.0° |
| H22 | C25 | C26 | H23 | 57.5° | 65.1° |
| H22 | C25 | C26 | H24 | 177.2° | 175.0° |
| H22 | C25 | N5 | H43 | 59.8° | 179.9° |
| H22 | C25 | N5 | H44 | 60.2° | 56.1° |
| H25 | C30 | C31 | H26 | 0.4° | 0.0° |
| H26 | C31 | C32 | H27 | 0.0° | 0.1° |
| H27 | C32 | C33 | H28 | 0.3° | 0.3° |
| H31 | C35 | H32 | H33 | 119.9° | 120.1° |
| H34 | C36 | H35 | H36 | 119.9° | 120.0° |
| H37 | C8 | C9 | H38 | 0.0° | 0.1° |
