A1IYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C31 | sing | 1.74Å | 1.73Å | |
| C40 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.51Å | 1.53Å | |
| C28 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | N6 | sing | 1.37Å | 1.41Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| N6 | C26 | doub | 1.30Å | 1.35Å | |
| C34 | N5 | sing | 1.47Å | 1.48Å | |
| C26 | N5 | sing | 1.37Å | 1.34Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| N5 | C25 | sing | 1.46Å | 1.47Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | O9 | sing | 1.43Å | 1.40Å | |
| O9 | C23 | sing | 1.43Å | 1.61Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O8 | sing | 1.43Å | 1.43Å | |
| C21 | O8 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| O5 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | N3 | sing | 1.34Å | 1.38Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| N1 | C7 | sing | 1.39Å | 1.38Å | |
| N3 | C15 | sing | 1.34Å | 1.38Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| O7 | C19 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.48Å | |
| C19 | N2 | sing | 1.35Å | 1.40Å | |
| C18 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.46Å | 1.46Å | |
| C13 | C17 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O4 | C15 | doub | 1.21Å | 1.22Å | |
| N2 | C12 | sing | 1.35Å | 1.40Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | O6 | doub | 1.21Å | 1.21Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.08Å | 1.08Å | |
| C30 | H38 | sing | 1.08Å | 1.08Å | |
| C32 | H39 | sing | 1.08Å | 1.08Å | |
| C36 | H40 | sing | 1.08Å | 1.08Å | |
| C37 | H41 | sing | 1.08Å | 1.08Å | |
| C38 | H42 | sing | 1.08Å | 1.08Å | |
| C39 | H43 | sing | 1.08Å | 1.08Å | |
| C40 | H44 | sing | 1.08Å | 1.08Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C38 | C39 | C40 | 120.0° | 120.0° |
| C39 | C38 | C37 | 119.9° | 120.0° |
| C39 | C38 | H42 | 120.1° | 119.9° |
| C38 | C39 | H43 | 120.0° | 120.0° |
| C39 | C40 | C35 | 120.7° | 120.0° |
| C40 | C39 | H43 | 120.0° | 120.0° |
| C39 | C40 | H44 | 119.7° | 120.0° |
| C38 | C37 | C36 | 119.9° | 120.1° |
| C38 | C37 | H41 | 120.1° | 119.9° |
| C37 | C38 | H42 | 120.1° | 120.1° |
| CL1 | C31 | C30 | 118.9° | 119.9° |
| CL1 | C31 | C32 | 119.5° | 119.9° |
| C40 | C35 | C36 | 118.7° | 120.0° |
| C40 | C35 | C34 | 119.4° | 120.0° |
| C35 | C40 | H44 | 119.7° | 120.0° |
| C37 | C36 | C35 | 120.9° | 120.0° |
| C37 | C36 | H40 | 119.6° | 120.1° |
| C36 | C37 | H41 | 120.0° | 120.0° |
| C31 | C30 | C29 | 119.3° | 120.3° |
| C30 | C31 | C32 | 121.6° | 120.2° |
| C31 | C30 | H38 | 120.4° | 119.9° |
| C30 | C29 | C28 | 120.6° | 119.8° |
| C30 | C29 | H37 | 119.7° | 120.1° |
| C29 | C30 | H38 | 120.4° | 119.8° |
| C31 | C32 | C33 | 119.6° | 119.9° |
| C31 | C32 | H39 | 120.2° | 120.0° |
| C29 | C28 | C33 | 120.0° | 119.6° |
| C29 | C28 | N6 | 118.7° | 120.5° |
| C28 | C29 | H37 | 119.7° | 120.1° |
| C32 | C33 | C28 | 119.0° | 120.2° |
| C32 | C33 | C34 | 120.8° | 120.8° |
| C33 | C32 | H39 | 120.2° | 120.0° |
| C36 | C35 | C34 | 122.0° | 120.0° |
| C35 | C36 | H40 | 119.5° | 120.0° |
| C35 | C34 | C33 | 113.5° | 109.8° |
| C35 | C34 | N5 | 110.1° | 109.4° |
| C35 | C34 | H45 | 107.4° | 109.8° |
| C33 | C28 | N6 | 121.4° | 120.0° |
| C28 | C33 | C34 | 120.2° | 119.0° |
| C28 | N6 | C26 | 117.4° | 121.1° |
| C33 | C34 | N5 | 110.0° | 107.9° |
| C33 | C34 | H45 | 107.6° | 109.8° |
| N6 | C26 | N5 | 122.7° | 120.6° |
| N6 | C26 | C27 | 114.9° | 119.8° |
| C34 | N5 | C26 | 124.1° | 118.6° |
| C34 | N5 | C25 | 115.4° | 120.7° |
| N5 | C34 | H45 | 108.0° | 110.0° |
| N5 | C26 | C27 | 122.3° | 119.7° |
| C26 | N5 | C25 | 120.4° | 120.7° |
| C26 | C27 | H34 | 109.5° | 109.5° |
| C26 | C27 | H35 | 109.5° | 109.4° |
| C26 | C27 | H36 | 109.5° | 109.5° |
| N5 | C25 | C24 | 109.9° | 109.5° |
| N5 | C25 | H32 | 109.4° | 109.5° |
| N5 | C25 | H33 | 109.4° | 109.5° |
| C25 | C24 | O9 | 105.7° | 109.5° |
| C25 | C24 | H30 | 110.4° | 109.4° |
| C25 | C24 | H31 | 110.4° | 109.5° |
| C24 | C25 | H32 | 109.4° | 109.4° |
| C24 | C25 | H33 | 109.4° | 109.5° |
| C24 | O9 | C23 | 112.3° | 114.0° |
| O9 | C24 | H30 | 110.4° | 109.5° |
| O9 | C24 | H31 | 110.4° | 109.5° |
| O9 | C23 | C22 | 114.2° | 109.5° |
| O9 | C23 | H28 | 108.3° | 109.4° |
| O9 | C23 | H29 | 108.3° | 109.5° |
| C23 | C22 | O8 | 110.2° | 109.5° |
| C23 | C22 | H26 | 109.3° | 109.5° |
| C23 | C22 | H27 | 109.3° | 109.5° |
| C22 | C23 | H28 | 108.3° | 109.5° |
| C22 | C23 | H29 | 108.3° | 109.5° |
| C22 | O8 | C21 | 115.1° | 114.0° |
| O8 | C22 | H26 | 109.3° | 109.5° |
| O8 | C22 | H27 | 109.3° | 109.5° |
| O8 | C21 | C20 | 109.1° | 109.5° |
| O8 | C21 | H24 | 109.5° | 109.5° |
| O8 | C21 | H25 | 109.6° | 109.4° |
| C21 | C20 | N4 | 114.7° | 109.4° |
| C21 | C20 | H22 | 108.2° | 109.5° |
| C21 | C20 | H23 | 108.1° | 109.5° |
| C20 | C21 | H24 | 109.6° | 109.4° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C20 | N4 | C1 | 124.1° | 120.0° |
| C20 | N4 | H21 | 118.0° | 120.0° |
| N4 | C20 | H22 | 108.1° | 109.5° |
| N4 | C20 | H23 | 108.2° | 109.4° |
| N4 | C1 | O1 | 123.8° | 120.0° |
| N4 | C1 | C2 | 116.5° | 120.0° |
| C1 | N4 | H21 | 118.0° | 120.0° |
| O1 | C1 | C2 | 119.6° | 120.0° |
| C1 | C2 | O2 | 113.2° | 109.5° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C2 | O2 | C3 | 117.7° | 114.0° |
| O2 | C2 | H1 | 108.5° | 109.5° |
| O2 | C2 | H2 | 108.5° | 109.5° |
| O2 | C3 | C4 | 110.4° | 109.4° |
| O2 | C3 | H3 | 109.3° | 109.5° |
| O2 | C3 | H4 | 109.3° | 109.5° |
| C3 | C4 | O3 | 110.6° | 109.5° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C4 | C3 | H4 | 109.2° | 109.5° |
| C3 | C4 | H5 | 109.2° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| C4 | O3 | C5 | 114.3° | 114.0° |
| O3 | C4 | H5 | 109.2° | 109.4° |
| O3 | C4 | H6 | 109.2° | 109.5° |
| O3 | C5 | C6 | 111.0° | 109.4° |
| O3 | C5 | H7 | 109.1° | 109.5° |
| O3 | C5 | H8 | 109.1° | 109.5° |
| C5 | C6 | N1 | 113.1° | 109.5° |
| C6 | C5 | H7 | 109.1° | 109.4° |
| C6 | C5 | H8 | 109.1° | 109.5° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C5 | C6 | H10 | 108.5° | 109.5° |
| C6 | N1 | C7 | 126.2° | 120.0° |
| N1 | C6 | H9 | 108.5° | 109.5° |
| N1 | C6 | H10 | 108.6° | 109.5° |
| C6 | N1 | H11 | 105.1° | 120.1° |
| O5 | C14 | N3 | 121.4° | 119.4° |
| O5 | C14 | C13 | 123.9° | 119.4° |
| N3 | C14 | C13 | 114.7° | 121.3° |
| C14 | N3 | C15 | 126.7° | 122.6° |
| C14 | N3 | H16 | 116.7° | 118.7° |
| C14 | C13 | N2 | 114.8° | 109.5° |
| C14 | C13 | C17 | 109.5° | 109.2° |
| C14 | C13 | H15 | 105.8° | 109.5° |
| N1 | C7 | C8 | 120.0° | 120.2° |
| N1 | C7 | C18 | 122.1° | 120.2° |
| C7 | N1 | H11 | 105.1° | 120.0° |
| N3 | C15 | O4 | 120.2° | 119.3° |
| N3 | C15 | C16 | 117.8° | 121.3° |
| C15 | N3 | H16 | 116.7° | 118.7° |
| C8 | C7 | C18 | 117.9° | 119.5° |
| C7 | C8 | C9 | 121.1° | 120.4° |
| C7 | C8 | H12 | 119.4° | 119.8° |
| C7 | C18 | C19 | 132.2° | 134.4° |
| C7 | C18 | C11 | 119.7° | 119.7° |
| O7 | C19 | C18 | 128.9° | 125.6° |
| O7 | C19 | N2 | 124.5° | 125.7° |
| C8 | C9 | C10 | 121.3° | 120.6° |
| C9 | C8 | H12 | 119.4° | 119.8° |
| C8 | C9 | H13 | 119.4° | 119.7° |
| C18 | C19 | N2 | 106.5° | 108.7° |
| C19 | C18 | C11 | 108.1° | 105.9° |
| C19 | N2 | C13 | 123.0° | 124.4° |
| C19 | N2 | C12 | 111.0° | 111.1° |
| C18 | C11 | C10 | 122.6° | 119.9° |
| C18 | C11 | C12 | 107.8° | 105.8° |
| N2 | C13 | C17 | 113.7° | 109.5° |
| C13 | N2 | C12 | 126.0° | 124.5° |
| N2 | C13 | H15 | 106.5° | 109.5° |
| C13 | C17 | C16 | 109.8° | 108.6° |
| C17 | C13 | H15 | 105.8° | 109.5° |
| C13 | C17 | H19 | 109.4° | 109.6° |
| C13 | C17 | H20 | 109.4° | 109.6° |
| C9 | C10 | C11 | 117.4° | 119.9° |
| C10 | C9 | H13 | 119.3° | 119.7° |
| C9 | C10 | H14 | 121.3° | 120.0° |
| O4 | C15 | C16 | 122.0° | 119.4° |
| N2 | C12 | C11 | 106.2° | 108.5° |
| N2 | C12 | O6 | 125.3° | 125.8° |
| C15 | C16 | C17 | 114.8° | 109.2° |
| C15 | C16 | H17 | 108.2° | 109.5° |
| C15 | C16 | H18 | 108.1° | 109.5° |
| C10 | C11 | C12 | 129.5° | 134.3° |
| C11 | C10 | H14 | 121.3° | 120.0° |
| C11 | C12 | O6 | 128.5° | 125.8° |
| C17 | C16 | H17 | 108.1° | 109.5° |
| C17 | C16 | H18 | 108.1° | 109.5° |
| C16 | C17 | H19 | 109.4° | 109.6° |
| C16 | C17 | H20 | 109.4° | 109.7° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.4° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.8° |
| H22 | C20 | H23 | 109.4° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.4° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| H32 | C25 | H33 | 109.5° | 109.5° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| H34 | C27 | H36 | 109.4° | 109.5° |
| H35 | C27 | H36 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C38 | C39 | C40 | H43 | 180.0° | 179.8° |
| C39 | C38 | C37 | H42 | 180.0° | 179.9° |
| C38 | C39 | C40 | C35 | 0.9° | 0.6° |
| C39 | C38 | C37 | C36 | 0.8° | 0.1° |
| C39 | C38 | C37 | H41 | 179.2° | 180.0° |
| C38 | C39 | C40 | H44 | 179.1° | 180.0° |
| C40 | C39 | C38 | C37 | 0.1° | 0.2° |
| C39 | C40 | C35 | H44 | 180.0° | 179.4° |
| C39 | C40 | C35 | C36 | 1.0° | 0.6° |
| C39 | C40 | C35 | C34 | 179.8° | 179.7° |
| C40 | C39 | C38 | H42 | 179.9° | 179.7° |
| C38 | C37 | C36 | H41 | 180.0° | 180.0° |
| C38 | C37 | C36 | C35 | 0.6° | 0.0° |
| C38 | C37 | C36 | H40 | 179.4° | 179.9° |
| C37 | C38 | C39 | H43 | 179.9° | 180.0° |
| CL1 | C31 | C30 | C32 | 179.2° | 180.0° |
| CL1 | C31 | C30 | C29 | 179.1° | 180.0° |
| CL1 | C31 | C32 | C33 | 178.9° | 180.0° |
| CL1 | C31 | C30 | H38 | 0.9° | 0.1° |
| CL1 | C31 | C32 | H39 | 1.1° | 0.0° |
| C40 | C35 | C36 | C37 | 0.3° | 0.3° |
| C40 | C35 | C36 | C34 | 179.1° | 179.7° |
| C40 | C35 | C34 | C33 | 65.5° | 80.3° |
| C40 | C35 | C34 | N5 | 58.3° | 38.0° |
| C40 | C35 | C36 | H40 | 179.7° | 179.7° |
| C35 | C40 | C39 | H43 | 179.1° | 179.6° |
| C40 | C35 | C34 | H45 | 175.8° | 158.8° |
| C37 | C36 | C35 | H40 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 179.4° | 180.0° |
| C36 | C37 | C38 | H42 | 179.2° | 180.0° |
| C31 | C30 | C29 | H38 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 0.3° | 0.0° |
| C30 | C31 | C32 | C33 | 0.3° | 0.0° |
| C31 | C30 | C29 | H37 | 179.7° | 180.0° |
| C30 | C31 | C32 | H39 | 179.7° | 179.9° |
| C29 | C30 | C31 | C32 | 0.1° | 0.0° |
| C30 | C29 | C28 | H37 | 180.0° | 180.0° |
| C30 | C29 | C28 | C33 | 0.5° | 0.0° |
| C30 | C29 | C28 | N6 | 179.9° | 179.9° |
| C31 | C32 | C33 | H39 | 180.0° | 179.9° |
| C31 | C32 | C33 | C28 | 0.1° | 0.0° |
| C31 | C32 | C33 | C34 | 179.1° | 179.9° |
| C32 | C31 | C30 | H38 | 179.9° | 180.0° |
| C29 | C28 | C33 | C32 | 0.3° | 0.0° |
| C29 | C28 | C33 | N6 | 179.6° | 179.9° |
| C29 | C28 | C33 | C34 | 179.4° | 179.9° |
| C29 | C28 | N6 | C26 | 163.4° | 164.9° |
| C28 | C29 | C30 | H38 | 179.7° | 180.0° |
| C32 | C33 | C34 | C35 | 71.0° | 86.5° |
| C32 | C33 | C28 | C34 | 179.2° | 179.9° |
| C32 | C33 | C28 | N6 | 179.9° | 179.9° |
| C32 | C33 | C34 | N5 | 165.2° | 154.3° |
| C32 | C33 | C34 | H45 | 47.7° | 34.4° |
| C36 | C35 | C34 | C33 | 113.7° | 100.0° |
| C36 | C35 | C34 | N5 | 122.6° | 141.7° |
| C35 | C36 | C37 | H41 | 179.3° | 180.0° |
| C36 | C35 | C40 | H44 | 179.0° | 180.0° |
| C36 | C35 | C34 | H45 | 5.1° | 20.9° |
| C35 | C34 | C33 | C28 | 108.2° | 93.4° |
| C35 | C34 | C33 | N5 | 123.9° | 119.2° |
| C35 | C34 | C33 | H45 | 118.7° | 120.9° |
| C35 | C34 | N5 | H45 | 117.1° | 120.7° |
| C35 | C34 | N5 | C26 | 110.0° | 78.5° |
| C35 | C34 | N5 | C25 | 73.7° | 101.7° |
| C34 | C35 | C36 | H40 | 0.6° | 0.0° |
| C34 | C35 | C40 | H44 | 0.2° | 0.3° |
| C33 | C28 | N6 | C26 | 16.2° | 15.3° |
| C28 | C33 | C34 | N5 | 15.7° | 25.8° |
| C33 | C28 | C29 | H37 | 179.6° | 179.9° |
| C28 | C33 | C32 | H39 | 179.9° | 179.9° |
| C28 | C33 | C34 | H45 | 133.1° | 145.7° |
| N6 | C28 | C33 | C34 | 1.0° | 0.0° |
| C28 | N6 | C26 | N5 | 17.1° | 0.1° |
| C28 | N6 | C26 | C27 | 159.2° | 179.9° |
| N6 | C28 | C29 | H37 | 0.1° | 0.1° |
| C33 | C34 | N5 | H45 | 117.2° | 119.8° |
| C33 | C34 | N5 | C26 | 15.7° | 40.9° |
| C33 | C34 | N5 | C25 | 160.5° | 138.8° |
| C34 | C33 | C32 | H39 | 0.9° | 0.2° |
| N6 | C26 | N5 | C34 | 0.2° | 30.5° |
| N6 | C26 | N5 | C27 | 176.1° | 180.0° |
| N6 | C26 | N5 | C25 | 176.3° | 149.3° |
| N6 | C26 | C27 | H34 | 0.0° | 95.1° |
| N6 | C26 | C27 | H35 | 120.0° | 24.8° |
| N6 | C26 | C27 | H36 | 120.0° | 144.8° |
| C34 | N5 | C26 | C25 | 176.1° | 179.8° |
| C34 | N5 | C26 | C27 | 175.8° | 149.5° |
| C34 | N5 | C25 | C24 | 78.6° | 85.3° |
| C34 | N5 | C25 | H32 | 161.3° | 34.7° |
| C34 | N5 | C25 | H33 | 41.4° | 154.7° |
| C26 | N5 | C25 | C24 | 97.8° | 94.5° |
| C26 | N5 | C25 | H32 | 22.3° | 145.5° |
| C26 | N5 | C25 | H33 | 142.2° | 25.5° |
| N5 | C26 | C27 | H34 | 176.3° | 84.9° |
| N5 | C26 | C27 | H35 | 63.6° | 155.2° |
| N5 | C26 | C27 | H36 | 56.3° | 35.2° |
| C26 | N5 | C34 | H45 | 132.9° | 160.7° |
| C27 | C26 | N5 | C25 | 0.2° | 30.7° |
| C26 | C27 | H34 | H35 | 120.0° | 120.0° |
| C26 | C27 | H34 | H36 | 120.0° | 120.0° |
| C26 | C27 | H35 | H36 | 120.0° | 120.0° |
| N5 | C25 | C24 | H32 | 120.1° | 120.0° |
| N5 | C25 | C24 | H33 | 120.0° | 120.0° |
| N5 | C25 | C24 | O9 | 140.4° | 65.4° |
| N5 | C25 | C24 | H30 | 100.1° | 54.6° |
| N5 | C25 | C24 | H31 | 21.0° | 174.6° |
| N5 | C25 | H32 | H33 | 119.8° | 120.0° |
| C25 | N5 | C34 | H45 | 43.3° | 19.0° |
| C25 | C24 | O9 | H30 | 119.4° | 120.0° |
| C25 | C24 | O9 | H31 | 119.4° | 120.0° |
| C25 | C24 | O9 | C23 | 91.5° | 180.0° |
| C25 | C24 | H30 | H31 | 121.7° | 120.0° |
| C24 | C25 | H32 | H33 | 119.8° | 120.0° |
| C24 | O9 | C23 | C22 | 166.1° | 180.0° |
| C24 | O9 | C23 | H28 | 45.4° | 60.0° |
| C24 | O9 | C23 | H29 | 73.2° | 60.0° |
| O9 | C24 | H30 | H31 | 121.7° | 120.0° |
| O9 | C24 | C25 | H32 | 20.4° | 174.6° |
| O9 | C24 | C25 | H33 | 99.5° | 54.6° |
| O9 | C23 | C22 | H28 | 120.7° | 119.9° |
| O9 | C23 | C22 | H29 | 120.7° | 120.0° |
| O9 | C23 | C22 | O8 | 164.4° | 65.0° |
| O9 | C23 | C22 | H26 | 44.3° | 55.0° |
| O9 | C23 | C22 | H27 | 75.5° | 175.0° |
| O9 | C23 | H28 | H29 | 117.8° | 120.0° |
| C23 | O9 | C24 | H30 | 27.9° | 60.0° |
| C23 | O9 | C24 | H31 | 149.1° | 60.0° |
| C23 | C22 | O8 | H26 | 120.1° | 120.0° |
| C23 | C22 | O8 | H27 | 120.1° | 120.0° |
| C23 | C22 | O8 | C21 | 131.6° | 180.0° |
| C23 | C22 | H26 | H27 | 119.7° | 120.0° |
| C22 | C23 | H28 | H29 | 117.8° | 120.0° |
| C22 | O8 | C21 | C20 | 159.7° | 180.0° |
| C22 | O8 | C21 | H24 | 80.3° | 60.0° |
| C22 | O8 | C21 | H25 | 39.8° | 60.0° |
| O8 | C22 | H26 | H27 | 119.6° | 120.0° |
| O8 | C22 | C23 | H28 | 74.9° | 175.0° |
| O8 | C22 | C23 | H29 | 43.7° | 55.0° |
| O8 | C21 | C20 | H24 | 119.9° | 120.0° |
| O8 | C21 | C20 | H25 | 120.0° | 120.0° |
| O8 | C21 | C20 | N4 | 124.1° | 65.0° |
| O8 | C21 | C20 | H22 | 115.1° | 55.0° |
| O8 | C21 | C20 | H23 | 3.3° | 175.0° |
| O8 | C21 | H24 | H25 | 120.2° | 120.0° |
| C21 | O8 | C22 | H26 | 108.3° | 60.0° |
| C21 | O8 | C22 | H27 | 11.5° | 60.0° |
| C21 | C20 | N4 | H22 | 120.8° | 120.0° |
| C21 | C20 | N4 | H23 | 120.8° | 120.0° |
| C21 | C20 | N4 | C1 | 64.4° | 180.0° |
| C21 | C20 | N4 | H21 | 115.6° | 0.0° |
| C21 | C20 | H22 | H23 | 117.6° | 120.1° |
| C20 | C21 | H24 | H25 | 120.1° | 120.1° |
| C20 | N4 | C1 | H21 | 180.0° | 180.0° |
| C20 | N4 | C1 | O1 | 42.3° | 0.0° |
| C20 | N4 | C1 | C2 | 134.7° | 179.7° |
| N4 | C20 | H22 | H23 | 117.6° | 120.0° |
| N4 | C20 | C21 | H24 | 4.2° | 175.0° |
| N4 | C20 | C21 | H25 | 116.0° | 55.0° |
| N4 | C1 | O1 | C2 | 176.9° | 179.7° |
| N4 | C1 | C2 | O2 | 167.3° | 179.7° |
| N4 | C1 | C2 | H1 | 46.7° | 59.7° |
| N4 | C1 | C2 | H2 | 72.2° | 60.3° |
| C1 | N4 | C20 | H22 | 174.8° | 60.0° |
| C1 | N4 | C20 | H23 | 56.4° | 60.0° |
| O1 | C1 | C2 | O2 | 15.6° | 0.0° |
| O1 | C1 | C2 | H1 | 136.2° | 120.0° |
| O1 | C1 | C2 | H2 | 104.9° | 120.0° |
| O1 | C1 | N4 | H21 | 137.7° | 180.0° |
| C1 | C2 | O2 | H1 | 120.6° | 120.0° |
| C1 | C2 | O2 | H2 | 120.5° | 120.0° |
| C1 | C2 | O2 | C3 | 130.6° | 180.0° |
| C1 | C2 | H1 | H2 | 118.3° | 120.0° |
| C2 | C1 | N4 | H21 | 45.3° | 0.3° |
| C2 | O2 | C3 | C4 | 138.4° | 180.0° |
| O2 | C2 | H1 | H2 | 118.3° | 120.0° |
| C2 | O2 | C3 | H3 | 18.3° | 60.0° |
| C2 | O2 | C3 | H4 | 101.5° | 60.0° |
| O2 | C3 | C4 | H3 | 120.2° | 120.0° |
| O2 | C3 | C4 | H4 | 120.2° | 120.0° |
| O2 | C3 | C4 | O3 | 126.5° | 65.0° |
| C3 | O2 | C2 | H1 | 108.8° | 60.0° |
| C3 | O2 | C2 | H2 | 10.1° | 60.0° |
| O2 | C3 | H3 | H4 | 119.6° | 120.0° |
| O2 | C3 | C4 | H5 | 6.3° | 175.0° |
| O2 | C3 | C4 | H6 | 113.4° | 55.0° |
| C3 | C4 | O3 | H5 | 120.1° | 120.0° |
| C3 | C4 | O3 | H6 | 120.1° | 120.1° |
| C3 | C4 | O3 | C5 | 143.3° | 180.0° |
| C4 | C3 | H3 | H4 | 119.5° | 120.0° |
| C3 | C4 | H5 | H6 | 119.5° | 120.0° |
| C4 | O3 | C5 | C6 | 143.5° | 180.0° |
| O3 | C4 | C3 | H3 | 113.4° | 55.0° |
| O3 | C4 | C3 | H4 | 6.3° | 175.0° |
| O3 | C4 | H5 | H6 | 119.5° | 120.0° |
| C4 | O3 | C5 | H7 | 23.2° | 60.1° |
| C4 | O3 | C5 | H8 | 96.3° | 60.0° |
| O3 | C5 | C6 | H7 | 120.2° | 120.0° |
| O3 | C5 | C6 | H8 | 120.3° | 120.0° |
| O3 | C5 | C6 | N1 | 164.2° | 65.0° |
| C5 | O3 | C4 | H5 | 96.6° | 60.0° |
| C5 | O3 | C4 | H6 | 23.2° | 59.9° |
| O3 | C5 | H7 | H8 | 119.3° | 120.1° |
| O3 | C5 | C6 | H9 | 43.7° | 175.0° |
| O3 | C5 | C6 | H10 | 75.3° | 55.0° |
| C5 | C6 | N1 | H9 | 120.5° | 120.0° |
| C5 | C6 | N1 | H10 | 120.5° | 120.0° |
| C5 | C6 | N1 | C7 | 37.6° | 180.0° |
| C6 | C5 | H7 | H8 | 119.3° | 120.0° |
| C5 | C6 | H9 | H10 | 118.3° | 120.0° |
| C5 | C6 | N1 | H11 | 84.6° | 0.0° |
| C6 | N1 | C7 | H11 | 122.2° | 179.9° |
| C6 | N1 | C7 | C8 | 111.5° | 0.1° |
| C6 | N1 | C7 | C18 | 69.5° | 179.7° |
| N1 | C6 | C5 | H7 | 75.6° | 55.0° |
| N1 | C6 | C5 | H8 | 43.9° | 175.0° |
| N1 | C6 | H9 | H10 | 118.3° | 120.0° |
| O5 | C14 | N3 | C13 | 179.9° | 180.0° |
| O5 | C14 | N3 | C15 | 169.1° | 179.5° |
| O5 | C14 | C13 | N2 | 7.3° | 31.1° |
| O5 | C14 | C13 | C17 | 136.5° | 151.0° |
| O5 | C14 | C13 | H15 | 109.8° | 89.1° |
| O5 | C14 | N3 | H16 | 10.9° | 0.5° |
| C14 | N3 | C15 | H16 | 180.0° | 180.0° |
| N3 | C14 | C13 | N2 | 172.6° | 149.0° |
| N3 | C14 | C13 | C17 | 43.3° | 29.1° |
| C14 | N3 | C15 | O4 | 174.2° | 179.5° |
| C14 | N3 | C15 | C16 | 5.8° | 0.5° |
| N3 | C14 | C13 | H15 | 70.3° | 90.9° |
| C13 | C14 | N3 | C15 | 10.8° | 0.5° |
| C14 | C13 | N2 | C19 | 130.5° | 120.3° |
| C14 | C13 | N2 | C17 | 127.1° | 119.7° |
| C14 | C13 | N2 | H15 | 116.7° | 120.2° |
| C14 | C13 | C17 | H15 | 113.6° | 119.9° |
| C14 | C13 | N2 | C12 | 49.4° | 59.7° |
| C14 | C13 | C17 | C16 | 59.3° | 55.6° |
| C13 | C14 | N3 | H16 | 169.2° | 179.5° |
| C14 | C13 | C17 | H19 | 60.8° | 64.1° |
| C14 | C13 | C17 | H20 | 179.3° | 175.3° |
| N1 | C7 | C8 | C18 | 179.0° | 179.8° |
| N1 | C7 | C8 | C9 | 179.9° | 180.0° |
| N1 | C7 | C18 | C19 | 0.4° | 0.7° |
| N1 | C7 | C18 | C11 | 179.7° | 179.7° |
| C7 | N1 | C6 | H9 | 158.1° | 60.0° |
| C7 | N1 | C6 | H10 | 82.9° | 60.0° |
| N1 | C7 | C8 | H12 | 0.2° | 0.0° |
| N3 | C15 | O4 | C16 | 179.9° | 179.9° |
| N3 | C15 | C16 | C17 | 12.0° | 29.1° |
| N3 | C15 | C16 | H17 | 108.7° | 90.8° |
| N3 | C15 | C16 | H18 | 132.8° | 149.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C8 | C7 | C18 | C19 | 179.5° | 179.5° |
| C8 | C7 | C18 | C11 | 0.7° | 0.5° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C8 | C7 | N1 | H11 | 10.7° | 180.0° |
| C7 | C8 | C9 | H13 | 179.6° | 180.0° |
| C7 | C18 | C19 | O7 | 4.6° | 0.1° |
| C18 | C7 | C8 | C9 | 0.8° | 0.2° |
| C7 | C18 | C19 | C11 | 179.9° | 179.1° |
| C7 | C18 | C19 | N2 | 176.2° | 179.5° |
| C7 | C18 | C11 | C10 | 0.2° | 0.6° |
| C7 | C18 | C11 | C12 | 179.5° | 179.6° |
| C18 | C7 | N1 | H11 | 168.3° | 0.2° |
| C18 | C7 | C8 | H12 | 179.2° | 179.7° |
| O7 | C19 | C18 | N2 | 179.2° | 179.6° |
| O7 | C19 | C18 | C11 | 175.5° | 179.2° |
| O7 | C19 | N2 | C13 | 6.6° | 0.7° |
| O7 | C19 | N2 | C12 | 173.5° | 179.3° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H14 | 179.9° | 179.9° |
| C18 | C19 | N2 | C13 | 174.1° | 179.7° |
| C18 | C19 | N2 | C12 | 5.8° | 0.3° |
| C19 | C18 | C11 | C10 | 179.9° | 179.9° |
| C19 | C18 | C11 | C12 | 0.4° | 0.4° |
| N2 | C19 | C18 | C11 | 3.7° | 0.4° |
| C19 | N2 | C13 | C12 | 179.9° | 180.0° |
| C19 | N2 | C13 | C17 | 102.3° | 120.0° |
| C19 | N2 | C12 | C11 | 5.6° | 0.0° |
| C19 | N2 | C12 | O6 | 175.3° | 180.0° |
| C19 | N2 | C13 | H15 | 13.8° | 0.1° |
| C18 | C11 | C10 | C9 | 0.2° | 0.4° |
| C18 | C11 | C12 | N2 | 3.1° | 0.2° |
| C18 | C11 | C10 | C12 | 179.6° | 179.7° |
| C18 | C11 | C12 | O6 | 177.8° | 179.8° |
| C18 | C11 | C10 | H14 | 179.8° | 179.8° |
| N2 | C13 | C17 | H15 | 116.5° | 120.2° |
| C13 | N2 | C12 | C11 | 174.4° | 180.0° |
| C13 | N2 | C12 | O6 | 4.8° | 0.0° |
| N2 | C13 | C17 | C16 | 170.8° | 175.5° |
| N2 | C13 | C17 | H19 | 69.1° | 55.8° |
| N2 | C13 | C17 | H20 | 50.8° | 64.7° |
| C17 | C13 | N2 | C12 | 77.8° | 60.0° |
| C13 | C17 | C16 | C15 | 44.3° | 55.6° |
| C13 | C17 | C16 | H19 | 120.0° | 119.7° |
| C13 | C17 | C16 | H20 | 120.0° | 119.8° |
| C13 | C17 | C16 | H17 | 76.5° | 64.3° |
| C13 | C17 | C16 | H18 | 165.1° | 175.5° |
| C13 | C17 | H19 | H20 | 119.8° | 120.5° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C10 | C9 | C8 | H12 | 179.6° | 180.0° |
| O4 | C15 | C16 | C17 | 168.0° | 151.0° |
| O4 | C15 | N3 | H16 | 5.9° | 0.5° |
| O4 | C15 | C16 | H17 | 71.2° | 89.1° |
| O4 | C15 | C16 | H18 | 47.3° | 31.1° |
| N2 | C12 | C11 | C10 | 176.6° | 179.9° |
| N2 | C12 | C11 | O6 | 179.1° | 180.0° |
| C12 | N2 | C13 | H15 | 166.1° | 179.9° |
| C15 | C16 | C17 | H17 | 120.8° | 119.9° |
| C15 | C16 | C17 | H18 | 120.8° | 119.9° |
| C16 | C15 | N3 | H16 | 174.2° | 179.4° |
| C15 | C16 | H17 | H18 | 117.6° | 120.1° |
| C15 | C16 | C17 | H19 | 75.7° | 64.1° |
| C15 | C16 | C17 | H20 | 164.3° | 175.4° |
| C10 | C11 | C12 | O6 | 2.5° | 0.1° |
| C11 | C10 | C9 | H13 | 179.9° | 179.9° |
| C12 | C11 | C10 | H14 | 0.2° | 0.1° |
| C16 | C17 | C13 | H15 | 54.3° | 64.4° |
| C17 | C16 | H17 | H18 | 117.6° | 120.2° |
| C16 | C17 | H19 | H20 | 119.9° | 120.5° |
| H3 | C3 | C4 | H5 | 126.5° | 65.0° |
| H3 | C3 | C4 | H6 | 6.8° | 175.0° |
| H4 | C3 | C4 | H5 | 113.8° | 55.0° |
| H4 | C3 | C4 | H6 | 126.5° | 65.0° |
| H7 | C5 | C6 | H9 | 163.9° | 65.0° |
| H7 | C5 | C6 | H10 | 45.0° | 175.0° |
| H8 | C5 | C6 | H9 | 76.6° | 55.0° |
| H8 | C5 | C6 | H10 | 164.5° | 65.0° |
| H9 | C6 | N1 | H11 | 35.9° | 120.0° |
| H10 | C6 | N1 | H11 | 154.9° | 120.0° |
| H12 | C8 | C9 | H13 | 0.4° | 0.0° |
| H13 | C9 | C10 | H14 | 0.1° | 0.1° |
| H15 | C13 | C17 | H19 | 174.4° | 175.9° |
| H15 | C13 | C17 | H20 | 65.7° | 55.4° |
| H17 | C16 | C17 | H19 | 163.5° | 176.0° |
| H17 | C16 | C17 | H20 | 43.5° | 55.4° |
| H18 | C16 | C17 | H19 | 45.0° | 55.8° |
| H18 | C16 | C17 | H20 | 74.9° | 64.7° |
| H21 | N4 | C20 | H22 | 5.2° | 120.0° |
| H21 | N4 | C20 | H23 | 123.6° | 120.0° |
| H22 | C20 | C21 | H24 | 124.9° | 65.0° |
| H22 | C20 | C21 | H25 | 4.8° | 175.0° |
| H23 | C20 | C21 | H24 | 116.6° | 55.1° |
| H23 | C20 | C21 | H25 | 123.3° | 65.0° |
| H26 | C22 | C23 | H28 | 165.0° | 64.9° |
| H26 | C22 | C23 | H29 | 76.4° | 175.0° |
| H27 | C22 | C23 | H28 | 45.2° | 55.0° |
| H27 | C22 | C23 | H29 | 163.8° | 65.0° |
| H30 | C24 | C25 | H32 | 139.8° | 65.4° |
| H30 | C24 | C25 | H33 | 19.9° | 174.6° |
| H31 | C24 | C25 | H32 | 99.1° | 54.6° |
| H31 | C24 | C25 | H33 | 141.1° | 65.4° |
| H34 | C27 | H35 | H36 | 120.0° | 120.0° |
| H37 | C29 | C30 | H38 | 0.3° | 0.0° |
| H40 | C36 | C37 | H41 | 0.7° | 0.0° |
| H41 | C37 | C38 | H42 | 0.9° | 0.0° |
| H42 | C38 | C39 | H43 | 0.1° | 0.1° |
| H43 | C39 | C40 | H44 | 0.9° | 0.2° |
