XOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.51Å | 1.52Å | |
| C36 | S1 | sing | 1.81Å | 1.77Å | |
| S1 | C35 | sing | 1.81Å | 1.77Å | |
| C35 | C33 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.51Å | 1.51Å | |
| C33 | C34 | sing | 1.51Å | 1.50Å | |
| C33 | N3 | sing | 1.47Å | 1.45Å | |
| O4 | C34 | doub | 1.21Å | 1.25Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | O3 | sing | 1.34Å | 1.25Å | |
| N3 | C32 | sing | 1.35Å | 1.33Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | O2 | doub | 1.22Å | 1.22Å | |
| C32 | N2 | sing | 1.35Å | 1.33Å | |
| O1 | C23 | doub | 1.22Å | 1.23Å | |
| C25 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.53Å | |
| N2 | C23 | sing | 1.35Å | 1.34Å | |
| N2 | C24 | sing | 1.46Å | 1.45Å | |
| C23 | C21 | sing | 1.48Å | 1.51Å | |
| C20 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N1 | sing | 1.47Å | 1.48Å | |
| CL3 | C3 | sing | 1.74Å | 1.79Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.47Å | 1.48Å | |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å | |
| C31 | H24 | sing | 1.08Å | 1.08Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C38 | H30 | sing | 1.08Å | 1.08Å | |
| C39 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| C41 | H34 | sing | 1.08Å | 1.08Å | |
| C42 | H35 | sing | 1.08Å | 1.08Å | |
| C5 | H36 | sing | 1.08Å | 1.08Å | |
| C8 | H37 | sing | 1.08Å | 1.08Å | |
| C9 | H38 | sing | 1.08Å | 1.08Å | |
| N3 | H40 | sing | 0.97Å | 1.00Å | |
| O3 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | C39 | C38 | 119.8° | 120.0° |
| C39 | C40 | C41 | 119.6° | 120.0° |
| C40 | C39 | H31 | 120.1° | 120.0° |
| C39 | C40 | H33 | 120.2° | 120.1° |
| C39 | C38 | C37 | 120.9° | 120.0° |
| C39 | C38 | H30 | 119.6° | 120.0° |
| C38 | C39 | H31 | 120.1° | 120.0° |
| C40 | C41 | C42 | 120.4° | 120.0° |
| C41 | C40 | H33 | 120.2° | 119.9° |
| C40 | C41 | H34 | 119.8° | 120.0° |
| C38 | C37 | C42 | 119.2° | 119.9° |
| C38 | C37 | C36 | 120.2° | 120.0° |
| C37 | C38 | H30 | 119.6° | 119.9° |
| C41 | C42 | C37 | 120.1° | 120.1° |
| C42 | C41 | H34 | 119.8° | 120.0° |
| C41 | C42 | H35 | 119.9° | 120.0° |
| C42 | C37 | C36 | 120.6° | 120.0° |
| C37 | C42 | H35 | 119.9° | 120.0° |
| C37 | C36 | S1 | 113.7° | 109.5° |
| C37 | C36 | H28 | 108.4° | 109.5° |
| C37 | C36 | H29 | 108.4° | 109.5° |
| C36 | S1 | C35 | 101.3° | 103.0° |
| S1 | C36 | H28 | 108.4° | 109.5° |
| S1 | C36 | H29 | 108.4° | 109.5° |
| S1 | C35 | C33 | 110.3° | 109.5° |
| S1 | C35 | H26 | 109.3° | 109.5° |
| S1 | C35 | H27 | 109.3° | 109.5° |
| C35 | C33 | C34 | 108.4° | 109.5° |
| C35 | C33 | N3 | 110.5° | 109.4° |
| C35 | C33 | H25 | 108.7° | 109.5° |
| C33 | C35 | H26 | 109.3° | 109.5° |
| C33 | C35 | H27 | 109.2° | 109.4° |
| C29 | C28 | C27 | 120.6° | 120.0° |
| C29 | C28 | C30 | 119.6° | 120.0° |
| C28 | C29 | H20 | 109.5° | 109.5° |
| C28 | C29 | H21 | 109.5° | 109.5° |
| C28 | C29 | H22 | 109.5° | 109.5° |
| C34 | C33 | N3 | 110.6° | 109.5° |
| C33 | C34 | O4 | 118.8° | 120.0° |
| C33 | C34 | O3 | 118.7° | 120.0° |
| C34 | C33 | H25 | 109.0° | 109.5° |
| C33 | N3 | C32 | 121.5° | 119.9° |
| N3 | C33 | H25 | 109.7° | 109.5° |
| C33 | N3 | H40 | 119.2° | 120.0° |
| O4 | C34 | O3 | 122.6° | 120.0° |
| C28 | C27 | C26 | 119.7° | 120.0° |
| C27 | C28 | C30 | 119.7° | 120.1° |
| C28 | C27 | H19 | 120.1° | 120.1° |
| C27 | C26 | C25 | 120.9° | 120.0° |
| C27 | C26 | H18 | 119.5° | 120.0° |
| C26 | C27 | H19 | 120.2° | 120.0° |
| C28 | C30 | C31 | 120.2° | 120.0° |
| C28 | C30 | H23 | 119.9° | 120.0° |
| C34 | O3 | H41 | 109.5° | 117.0° |
| N3 | C32 | O2 | 120.2° | 120.0° |
| N3 | C32 | N2 | 122.1° | 119.9° |
| C32 | N3 | H40 | 119.3° | 120.0° |
| C26 | C25 | C31 | 118.6° | 120.0° |
| C26 | C25 | C24 | 121.7° | 120.0° |
| C25 | C26 | H18 | 119.6° | 120.0° |
| C30 | C31 | C25 | 120.9° | 120.0° |
| C31 | C30 | H23 | 119.9° | 120.0° |
| C30 | C31 | H24 | 119.5° | 120.0° |
| O2 | C32 | N2 | 117.3° | 120.0° |
| C32 | N2 | C23 | 116.3° | 120.0° |
| C32 | N2 | C24 | 117.5° | 120.0° |
| O1 | C23 | N2 | 119.5° | 120.0° |
| O1 | C23 | C21 | 116.3° | 120.0° |
| C31 | C25 | C24 | 119.7° | 120.0° |
| C25 | C31 | H24 | 119.6° | 119.9° |
| C25 | C24 | N2 | 107.0° | 109.4° |
| C25 | C24 | H16 | 110.1° | 109.4° |
| C25 | C24 | H17 | 110.1° | 109.5° |
| C23 | N2 | C24 | 126.2° | 120.0° |
| N2 | C23 | C21 | 124.2° | 120.0° |
| N2 | C24 | H16 | 110.1° | 109.5° |
| N2 | C24 | H17 | 110.1° | 109.5° |
| C23 | C21 | C20 | 122.9° | 120.2° |
| C23 | C21 | C22 | 118.5° | 120.2° |
| C21 | C20 | C19 | 119.9° | 119.7° |
| C20 | C21 | C22 | 118.2° | 119.5° |
| C21 | C20 | H14 | 120.0° | 120.2° |
| C20 | C19 | C17 | 121.6° | 120.6° |
| C20 | C19 | H12 | 119.2° | 119.7° |
| C19 | C20 | H14 | 120.1° | 120.1° |
| C21 | C22 | C16 | 121.7° | 120.2° |
| C21 | C22 | H15 | 119.2° | 119.9° |
| C19 | C17 | C16 | 119.1° | 119.9° |
| C19 | C17 | C18 | 118.6° | 118.3° |
| C17 | C19 | H12 | 119.2° | 119.7° |
| C22 | C16 | C17 | 119.3° | 120.0° |
| C22 | C16 | C15 | 120.6° | 118.4° |
| C16 | C22 | H15 | 119.1° | 119.8° |
| C16 | C17 | C18 | 122.3° | 121.8° |
| C17 | C16 | C15 | 120.0° | 121.6° |
| C17 | C18 | N1 | 113.7° | 110.6° |
| C17 | C18 | H10 | 108.4° | 109.3° |
| C17 | C18 | H11 | 108.4° | 109.2° |
| C16 | C15 | C14 | 110.9° | 110.0° |
| C16 | C15 | H8 | 109.1° | 109.4° |
| C16 | C15 | H9 | 109.1° | 109.3° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.2° | 119.9° |
| C5 | C4 | H32 | 120.1° | 119.9° |
| C4 | C5 | H36 | 120.4° | 120.0° |
| C4 | C3 | CL3 | 119.9° | 119.9° |
| C4 | C3 | C2 | 121.0° | 120.2° |
| C3 | C4 | H32 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C5 | C6 | C1 | 120.4° | 119.8° |
| C6 | C5 | H36 | 120.4° | 120.1° |
| C18 | N1 | C14 | 109.8° | 110.1° |
| C18 | N1 | C13 | 109.6° | 111.0° |
| N1 | C18 | H10 | 108.4° | 109.3° |
| N1 | C18 | H11 | 108.4° | 109.2° |
| CL3 | C3 | C2 | 119.1° | 119.9° |
| C3 | C2 | C1 | 118.9° | 120.1° |
| C3 | C2 | H13 | 120.5° | 120.0° |
| C15 | C14 | N1 | 110.5° | 108.6° |
| C15 | C14 | H6 | 109.2° | 109.7° |
| C15 | C14 | H7 | 109.2° | 109.7° |
| C14 | C15 | H8 | 109.1° | 109.4° |
| C14 | C15 | H9 | 109.1° | 109.3° |
| C9 | C8 | C7 | 120.6° | 119.8° |
| C8 | C9 | C10 | 119.5° | 120.1° |
| C9 | C8 | H37 | 119.7° | 120.1° |
| C8 | C9 | H38 | 120.3° | 120.0° |
| C8 | C7 | C6 | 116.3° | 120.1° |
| C8 | C7 | C12 | 120.1° | 119.8° |
| C7 | C8 | H37 | 119.7° | 120.1° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | H2 | 120.1° | 119.9° |
| C10 | C9 | H38 | 120.3° | 119.9° |
| C7 | C6 | C1 | 119.4° | 120.1° |
| C6 | C7 | C12 | 123.6° | 120.1° |
| C6 | C1 | C2 | 120.6° | 119.9° |
| C6 | C1 | H1 | 119.7° | 120.1° |
| C7 | C12 | C11 | 118.9° | 119.9° |
| C7 | C12 | C13 | 122.5° | 120.1° |
| C14 | N1 | C13 | 110.8° | 111.3° |
| N1 | C14 | H6 | 109.2° | 109.6° |
| N1 | C14 | H7 | 109.2° | 109.6° |
| N1 | C13 | C12 | 108.7° | 109.5° |
| N1 | C13 | H4 | 109.7° | 109.5° |
| N1 | C13 | H5 | 109.6° | 109.5° |
| C10 | C11 | C12 | 121.2° | 120.1° |
| C11 | C10 | H2 | 120.1° | 119.9° |
| C10 | C11 | H3 | 119.4° | 119.9° |
| C11 | C12 | C13 | 118.6° | 120.1° |
| C12 | C11 | H3 | 119.4° | 120.0° |
| C12 | C13 | H4 | 109.6° | 109.5° |
| C12 | C13 | H5 | 109.7° | 109.4° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H13 | 120.5° | 119.9° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.4° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.2° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.4° |
| H26 | C35 | H27 | 109.5° | 109.4° |
| H28 | C36 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C40 | C39 | C38 | H31 | 180.0° | 180.0° |
| C39 | C40 | C41 | H33 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 0.2° | 0.0° |
| C39 | C40 | C41 | C42 | 0.4° | 0.0° |
| C40 | C39 | C38 | H30 | 179.8° | 180.0° |
| C39 | C40 | C41 | H34 | 179.6° | 180.0° |
| C38 | C39 | C40 | C41 | 0.3° | 0.0° |
| C39 | C38 | C37 | H30 | 180.0° | 180.0° |
| C39 | C38 | C37 | C42 | 0.6° | 0.0° |
| C39 | C38 | C37 | C36 | 179.7° | 179.8° |
| C38 | C39 | C40 | H33 | 179.7° | 180.0° |
| C40 | C41 | C42 | H34 | 180.0° | 180.0° |
| C40 | C41 | C42 | C37 | 0.0° | 0.0° |
| C41 | C40 | C39 | H31 | 179.7° | 180.0° |
| C40 | C41 | C42 | H35 | 180.0° | 179.8° |
| C38 | C37 | C42 | C41 | 0.5° | 0.0° |
| C38 | C37 | C42 | C36 | 179.0° | 179.7° |
| C38 | C37 | C36 | S1 | 94.1° | 89.7° |
| C38 | C37 | C36 | H28 | 145.2° | 30.3° |
| C38 | C37 | C36 | H29 | 26.5° | 150.3° |
| C37 | C38 | C39 | H31 | 179.8° | 180.0° |
| C38 | C37 | C42 | H35 | 179.5° | 179.7° |
| C41 | C42 | C37 | H35 | 180.0° | 179.7° |
| C41 | C42 | C37 | C36 | 179.6° | 179.7° |
| C42 | C41 | C40 | H33 | 179.6° | 179.9° |
| C42 | C37 | C36 | S1 | 86.8° | 90.0° |
| C42 | C37 | C36 | H28 | 33.8° | 150.0° |
| C42 | C37 | C36 | H29 | 152.5° | 30.0° |
| C42 | C37 | C38 | H30 | 179.4° | 180.0° |
| C37 | C42 | C41 | H34 | 180.0° | 180.0° |
| C37 | C36 | S1 | H28 | 120.6° | 120.0° |
| C37 | C36 | S1 | H29 | 120.6° | 120.0° |
| C37 | C36 | S1 | C35 | 172.0° | 180.0° |
| C37 | C36 | H28 | H29 | 118.1° | 120.0° |
| C36 | C37 | C38 | H30 | 0.3° | 0.3° |
| C36 | C37 | C42 | H35 | 0.4° | 0.0° |
| C36 | S1 | C35 | C33 | 51.0° | 180.0° |
| C36 | S1 | C35 | H26 | 69.1° | 60.0° |
| C36 | S1 | C35 | H27 | 171.1° | 60.0° |
| S1 | C36 | H28 | H29 | 118.1° | 120.0° |
| S1 | C35 | C33 | H26 | 120.1° | 120.0° |
| S1 | C35 | C33 | H27 | 120.1° | 120.0° |
| S1 | C35 | C33 | C34 | 167.6° | 180.0° |
| S1 | C35 | C33 | N3 | 71.1° | 60.0° |
| S1 | C35 | C33 | H25 | 49.3° | 60.0° |
| S1 | C35 | H26 | H27 | 119.7° | 120.0° |
| C35 | S1 | C36 | H28 | 51.4° | 60.0° |
| C35 | S1 | C36 | H29 | 67.3° | 60.0° |
| C35 | C33 | C34 | N3 | 121.3° | 119.9° |
| C35 | C33 | C34 | H25 | 118.1° | 120.0° |
| C35 | C33 | N3 | H25 | 119.8° | 120.0° |
| C35 | C33 | C34 | O4 | 95.8° | 120.0° |
| C35 | C33 | C34 | O3 | 84.3° | 60.0° |
| C35 | C33 | N3 | C32 | 166.5° | 155.0° |
| C33 | C35 | H26 | H27 | 119.6° | 119.9° |
| C35 | C33 | N3 | H40 | 13.6° | 25.1° |
| C29 | C28 | C27 | C30 | 179.7° | 179.9° |
| C29 | C28 | C27 | C26 | 179.5° | 180.0° |
| C29 | C28 | C30 | C31 | 179.5° | 180.0° |
| C29 | C28 | C27 | H19 | 0.5° | 0.0° |
| C28 | C29 | H20 | H21 | 120.0° | 120.0° |
| C28 | C29 | H20 | H22 | 120.0° | 120.0° |
| C28 | C29 | H21 | H22 | 120.0° | 120.0° |
| C29 | C28 | C30 | H23 | 0.4° | 0.0° |
| C34 | C33 | N3 | H25 | 120.2° | 120.0° |
| C33 | C34 | O4 | O3 | 179.9° | 180.0° |
| C34 | C33 | N3 | C32 | 73.5° | 85.0° |
| C34 | C33 | C35 | H26 | 47.5° | 59.9° |
| C34 | C33 | C35 | H27 | 72.3° | 60.0° |
| C34 | C33 | N3 | H40 | 106.4° | 94.9° |
| C33 | C34 | O3 | H41 | 179.9° | 179.9° |
| N3 | C33 | C34 | O4 | 142.9° | 0.1° |
| N3 | C33 | C34 | O3 | 37.0° | 180.0° |
| C33 | N3 | C32 | H40 | 180.0° | 179.9° |
| C33 | N3 | C32 | O2 | 4.0° | 0.1° |
| C33 | N3 | C32 | N2 | 176.9° | 180.0° |
| N3 | C33 | C35 | H26 | 168.8° | 60.0° |
| N3 | C33 | C35 | H27 | 49.0° | 180.0° |
| O4 | C34 | C33 | H25 | 22.3° | 120.0° |
| O4 | C34 | O3 | H41 | 0.0° | 0.0° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C27 | C28 | C30 | C31 | 0.2° | 0.1° |
| C28 | C27 | C26 | H18 | 179.7° | 180.0° |
| C27 | C28 | C29 | H20 | 90.1° | 90.0° |
| C27 | C28 | C29 | H21 | 149.9° | 150.0° |
| C27 | C28 | C29 | H22 | 29.9° | 30.0° |
| C27 | C28 | C30 | H23 | 179.9° | 180.0° |
| C26 | C27 | C28 | C30 | 0.2° | 0.1° |
| C27 | C26 | C25 | H18 | 180.0° | 180.0° |
| C27 | C26 | C25 | C31 | 0.4° | 0.0° |
| C27 | C26 | C25 | C24 | 179.8° | 179.8° |
| C28 | C30 | C31 | H23 | 180.0° | 179.9° |
| C28 | C30 | C31 | C25 | 0.2° | 0.1° |
| C30 | C28 | C27 | H19 | 179.8° | 180.0° |
| C30 | C28 | C29 | H20 | 90.2° | 90.0° |
| C30 | C28 | C29 | H21 | 29.9° | 30.1° |
| C30 | C28 | C29 | H22 | 149.8° | 150.0° |
| C28 | C30 | C31 | H24 | 179.8° | 179.8° |
| O3 | C34 | C33 | H25 | 157.6° | 60.0° |
| N3 | C32 | O2 | N2 | 173.2° | 179.9° |
| N3 | C32 | N2 | C23 | 12.6° | 180.0° |
| N3 | C32 | N2 | C24 | 168.1° | 0.0° |
| C32 | N3 | C33 | H25 | 46.6° | 35.1° |
| C26 | C25 | C31 | C30 | 0.3° | 0.1° |
| C26 | C25 | C31 | C24 | 179.4° | 179.8° |
| C26 | C25 | C24 | N2 | 49.6° | 83.1° |
| C26 | C25 | C24 | H16 | 70.0° | 36.9° |
| C26 | C25 | C24 | H17 | 169.2° | 156.9° |
| C25 | C26 | C27 | H19 | 179.7° | 180.0° |
| C26 | C25 | C31 | H24 | 179.7° | 179.7° |
| C30 | C31 | C25 | H24 | 180.0° | 179.7° |
| C30 | C31 | C25 | C24 | 179.8° | 179.7° |
| O2 | C32 | N2 | C23 | 160.5° | 0.0° |
| O2 | C32 | N2 | C24 | 18.8° | 179.9° |
| O2 | C32 | N3 | H40 | 176.0° | 180.0° |
| C32 | N2 | C23 | O1 | 2.7° | 6.6° |
| C32 | N2 | C24 | C25 | 68.6° | 86.1° |
| C32 | N2 | C23 | C24 | 179.2° | 180.0° |
| C32 | N2 | C23 | C21 | 173.9° | 173.4° |
| C32 | N2 | C24 | H16 | 171.7° | 154.0° |
| C32 | N2 | C24 | H17 | 51.0° | 33.9° |
| N2 | C32 | N3 | H40 | 3.1° | 0.1° |
| O1 | C23 | N2 | C21 | 176.7° | 179.9° |
| O1 | C23 | N2 | C24 | 178.0° | 173.4° |
| O1 | C23 | C21 | C20 | 54.2° | 114.4° |
| O1 | C23 | C21 | C22 | 119.1° | 65.6° |
| C31 | C25 | C24 | N2 | 131.0° | 96.7° |
| C31 | C25 | C24 | H16 | 109.4° | 143.3° |
| C31 | C25 | C24 | H17 | 11.4° | 23.3° |
| C31 | C25 | C26 | H18 | 179.6° | 180.0° |
| C25 | C31 | C30 | H23 | 179.8° | 180.0° |
| C25 | C24 | N2 | C23 | 112.1° | 93.9° |
| C25 | C24 | N2 | H16 | 119.6° | 119.9° |
| C25 | C24 | N2 | H17 | 119.6° | 120.0° |
| C25 | C24 | H16 | H17 | 121.1° | 120.0° |
| C24 | C25 | C26 | H18 | 0.2° | 0.3° |
| C24 | C25 | C31 | H24 | 0.2° | 0.0° |
| N2 | C23 | C21 | C20 | 129.1° | 65.6° |
| N2 | C23 | C21 | C22 | 57.7° | 114.4° |
| C23 | N2 | C24 | H16 | 7.5° | 26.0° |
| C23 | N2 | C24 | H17 | 128.3° | 146.1° |
| C24 | N2 | C23 | C21 | 5.3° | 6.7° |
| N2 | C24 | H16 | H17 | 121.1° | 120.1° |
| C23 | C21 | C20 | C22 | 173.3° | 180.0° |
| C23 | C21 | C20 | C19 | 177.2° | 179.9° |
| C23 | C21 | C22 | C16 | 178.2° | 179.9° |
| C23 | C21 | C20 | H14 | 2.8° | 0.1° |
| C23 | C21 | C22 | H15 | 1.9° | 0.0° |
| C21 | C20 | C19 | H14 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 1.8° | 0.0° |
| C20 | C21 | C22 | C16 | 4.6° | 0.1° |
| C21 | C20 | C19 | H12 | 178.2° | 180.0° |
| C20 | C21 | C22 | H15 | 175.4° | 180.0° |
| C19 | C20 | C21 | C22 | 3.9° | 0.1° |
| C20 | C19 | C17 | H12 | 180.0° | 180.0° |
| C20 | C19 | C17 | C16 | 0.2° | 0.1° |
| C20 | C19 | C17 | C18 | 179.8° | 179.8° |
| C21 | C22 | C16 | H15 | 180.0° | 179.9° |
| C21 | C22 | C16 | C17 | 3.1° | 0.0° |
| C21 | C22 | C16 | C15 | 178.0° | 179.9° |
| C22 | C21 | C20 | H14 | 176.1° | 179.8° |
| C19 | C17 | C16 | C22 | 0.8° | 0.1° |
| C19 | C17 | C16 | C18 | 179.5° | 179.8° |
| C19 | C17 | C16 | C15 | 179.8° | 179.8° |
| C19 | C17 | C18 | N1 | 166.9° | 162.6° |
| C19 | C17 | C18 | H10 | 46.2° | 42.3° |
| C19 | C17 | C18 | H11 | 72.5° | 77.1° |
| C17 | C19 | C20 | H14 | 178.2° | 179.9° |
| C22 | C16 | C17 | C15 | 178.9° | 179.9° |
| C22 | C16 | C17 | C18 | 179.7° | 179.7° |
| C22 | C16 | C15 | C14 | 161.5° | 163.3° |
| C22 | C16 | C15 | H8 | 41.3° | 76.5° |
| C22 | C16 | C15 | H9 | 78.3° | 43.2° |
| C16 | C17 | C18 | N1 | 13.6° | 17.5° |
| C17 | C16 | C15 | C14 | 19.6° | 16.8° |
| C17 | C16 | C15 | H8 | 139.8° | 103.4° |
| C17 | C16 | C15 | H9 | 100.6° | 136.9° |
| C16 | C17 | C18 | H10 | 134.3° | 137.9° |
| C16 | C17 | C18 | H11 | 107.0° | 102.7° |
| C16 | C17 | C19 | H12 | 179.8° | 179.9° |
| C17 | C16 | C22 | H15 | 177.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.7° | 0.4° |
| C17 | C18 | N1 | H10 | 120.7° | 120.3° |
| C17 | C18 | N1 | H11 | 120.6° | 120.3° |
| C17 | C18 | N1 | C14 | 45.6° | 52.5° |
| C17 | C18 | N1 | C13 | 167.5° | 176.1° |
| C17 | C18 | H10 | H11 | 118.1° | 119.4° |
| C18 | C17 | C19 | H12 | 0.2° | 0.3° |
| C16 | C15 | C14 | H8 | 120.2° | 120.2° |
| C16 | C15 | C14 | H9 | 120.2° | 120.0° |
| C16 | C15 | C14 | N1 | 52.1° | 50.5° |
| C16 | C15 | C14 | H6 | 68.1° | 69.3° |
| C16 | C15 | C14 | H7 | 172.3° | 170.3° |
| C16 | C15 | H8 | H9 | 119.3° | 119.7° |
| C15 | C16 | C22 | H15 | 2.0° | 0.2° |
| C5 | C4 | C3 | H32 | 180.0° | 179.7° |
| C4 | C5 | C6 | H36 | 180.0° | 179.7° |
| C5 | C4 | C3 | CL3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | C7 | 178.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.9° | 0.6° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | CL3 | C2 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C4 | C3 | C2 | H13 | 179.5° | 180.0° |
| C3 | C4 | C5 | H36 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 64.8° | 58.0° |
| C5 | C6 | C7 | C1 | 178.0° | 179.5° |
| C5 | C6 | C7 | C12 | 115.9° | 121.9° |
| C5 | C6 | C1 | C2 | 1.2° | 0.6° |
| C5 | C6 | C1 | H1 | 178.8° | 179.7° |
| C6 | C5 | C4 | H32 | 179.6° | 180.0° |
| C18 | N1 | C14 | C15 | 66.3° | 71.2° |
| C18 | N1 | C14 | C13 | 121.2° | 123.5° |
| C18 | N1 | C13 | C12 | 56.3° | 74.3° |
| C18 | N1 | C13 | H4 | 63.6° | 165.7° |
| C18 | N1 | C13 | H5 | 176.2° | 45.7° |
| C18 | N1 | C14 | H6 | 53.9° | 48.6° |
| C18 | N1 | C14 | H7 | 173.5° | 169.0° |
| N1 | C18 | H10 | H11 | 118.1° | 119.4° |
| CL3 | C3 | C2 | C1 | 179.7° | 179.9° |
| CL3 | C3 | C2 | H13 | 0.3° | 0.0° |
| CL3 | C3 | C4 | H32 | 0.0° | 0.2° |
| C3 | C2 | C1 | C6 | 1.0° | 0.3° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.0° | 180.0° |
| C2 | C3 | C4 | H32 | 179.8° | 179.8° |
| C15 | C14 | N1 | H6 | 120.2° | 119.8° |
| C15 | C14 | N1 | H7 | 120.2° | 119.8° |
| C15 | C14 | N1 | C13 | 172.4° | 165.3° |
| C15 | C14 | H6 | H7 | 119.5° | 120.4° |
| C14 | C15 | H8 | H9 | 119.3° | 119.7° |
| C9 | C8 | C7 | H37 | 180.0° | 179.5° |
| C8 | C9 | C10 | H38 | 180.0° | 179.4° |
| C9 | C8 | C7 | C6 | 179.7° | 179.7° |
| C9 | C8 | C7 | C12 | 0.3° | 0.3° |
| C8 | C9 | C10 | C11 | 0.3° | 0.6° |
| C8 | C9 | C10 | H2 | 179.7° | 179.7° |
| C7 | C8 | C9 | C10 | 0.4° | 0.6° |
| C8 | C7 | C6 | C12 | 179.3° | 180.0° |
| C8 | C7 | C6 | C1 | 113.1° | 121.4° |
| C8 | C7 | C12 | C11 | 0.2° | 0.0° |
| C8 | C7 | C12 | C13 | 178.8° | 180.0° |
| C7 | C8 | C9 | H38 | 179.6° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | H3 | 179.9° | 179.7° |
| C10 | C9 | C8 | H37 | 179.6° | 179.9° |
| C6 | C7 | C12 | C11 | 179.5° | 180.0° |
| C6 | C7 | C12 | C13 | 1.9° | 0.0° |
| C7 | C6 | C1 | C2 | 179.2° | 180.0° |
| C7 | C6 | C1 | H1 | 0.8° | 0.3° |
| C7 | C6 | C5 | H36 | 1.1° | 0.3° |
| C6 | C7 | C8 | H37 | 0.3° | 0.2° |
| C1 | C6 | C7 | C12 | 66.2° | 58.6° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H13 | 179.0° | 179.8° |
| C1 | C6 | C5 | H36 | 179.1° | 179.7° |
| C7 | C12 | C13 | N1 | 111.7° | 74.1° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | C13 | 178.7° | 180.0° |
| C7 | C12 | C11 | H3 | 179.9° | 180.0° |
| C7 | C12 | C13 | H4 | 8.2° | 46.0° |
| C7 | C12 | C13 | H5 | 128.4° | 165.9° |
| C12 | C7 | C8 | H37 | 179.6° | 179.7° |
| C14 | N1 | C13 | C12 | 177.6° | 162.8° |
| C14 | N1 | C13 | H4 | 57.7° | 42.7° |
| C14 | N1 | C13 | H5 | 62.5° | 77.3° |
| N1 | C14 | H6 | H7 | 119.5° | 120.4° |
| N1 | C14 | C15 | H8 | 172.3° | 69.7° |
| N1 | C14 | C15 | H9 | 68.1° | 170.5° |
| C14 | N1 | C18 | H10 | 166.2° | 172.8° |
| C14 | N1 | C18 | H11 | 75.0° | 67.8° |
| N1 | C13 | C12 | C11 | 66.9° | 105.9° |
| N1 | C13 | C12 | H4 | 119.9° | 120.1° |
| N1 | C13 | C12 | H5 | 119.9° | 120.0° |
| N1 | C13 | H4 | H5 | 120.3° | 120.0° |
| C13 | N1 | C14 | H6 | 67.4° | 74.9° |
| C13 | N1 | C14 | H7 | 52.3° | 45.5° |
| C13 | N1 | C18 | H10 | 71.8° | 63.6° |
| C13 | N1 | C18 | H11 | 46.9° | 55.8° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.7° | 180.0° |
| C11 | C10 | C9 | H38 | 179.7° | 180.0° |
| C12 | C11 | C10 | H2 | 179.8° | 180.0° |
| C11 | C12 | C13 | H4 | 173.2° | 134.0° |
| C11 | C12 | C13 | H5 | 52.9° | 14.1° |
| C13 | C12 | C11 | H3 | 1.3° | 0.0° |
| C12 | C13 | H4 | H5 | 120.4° | 119.9° |
| H1 | C1 | C2 | H13 | 1.0° | 0.1° |
| H2 | C10 | C11 | H3 | 0.1° | 0.0° |
| H2 | C10 | C9 | H38 | 0.3° | 0.3° |
| H6 | C14 | C15 | H8 | 52.1° | 170.4° |
| H6 | C14 | C15 | H9 | 171.7° | 50.7° |
| H7 | C14 | C15 | H8 | 67.5° | 50.1° |
| H7 | C14 | C15 | H9 | 52.1° | 69.7° |
| H12 | C19 | C20 | H14 | 1.8° | 0.0° |
| H18 | C26 | C27 | H19 | 0.3° | 0.0° |
| H20 | C29 | H21 | H22 | 120.0° | 120.0° |
| H23 | C30 | C31 | H24 | 0.2° | 0.3° |
| H25 | C33 | C35 | H26 | 70.8° | 180.0° |
| H25 | C33 | C35 | H27 | 169.5° | 60.0° |
| H25 | C33 | N3 | H40 | 133.4° | 145.0° |
| H30 | C38 | C39 | H31 | 0.2° | 0.0° |
| H31 | C39 | C40 | H33 | 0.3° | 0.0° |
| H32 | C4 | C5 | H36 | 0.4° | 0.3° |
| H33 | C40 | C41 | H34 | 0.4° | 0.1° |
| H34 | C41 | C42 | H35 | 0.0° | 0.2° |
| H37 | C8 | C9 | H38 | 0.4° | 0.6° |
