PJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.58Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N2 | sing | 1.39Å | 1.39Å | |
| C21 | N2 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N2 | C20 | sing | 1.37Å | 1.37Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C28 | C20 | sing | 1.51Å | 1.54Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | doub | 1.35Å | 1.38Å | |
| O1 | C3 | sing | 1.43Å | 1.41Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.41Å | 1.40Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C11 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.36Å | 1.32Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.46Å | 1.47Å | |
| C16 | N1 | doub | 1.31Å | 1.34Å | |
| C16 | C31 | sing | 1.52Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| N1 | C35 | sing | 1.36Å | 1.40Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C31 | C34 | sing | 1.51Å | 1.51Å | |
| C35 | C34 | doub | 1.40Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
| C34 | C39 | sing | 1.37Å | 1.38Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | CL1 | sing | 1.80Å | 1.39Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.08Å | 1.08Å | |
| C18 | H34 | sing | 1.08Å | 1.08Å | |
| C19 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C36 | H57 | sing | 1.08Å | 1.08Å | |
| C37 | H58 | sing | 1.08Å | 1.08Å | |
| C38 | H59 | sing | 1.08Å | 1.08Å | |
| C39 | H60 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 120.8° | 120.3° |
| C24 | C25 | C26 | 121.0° | 119.9° |
| C25 | C24 | H42 | 119.6° | 119.8° |
| C24 | C25 | H43 | 119.5° | 120.0° |
| C24 | C23 | C22 | 117.8° | 120.1° |
| C24 | C23 | H41 | 121.1° | 119.9° |
| C23 | C24 | H42 | 119.6° | 119.8° |
| C25 | C26 | C27 | 118.8° | 120.0° |
| C26 | C25 | H43 | 119.5° | 120.1° |
| C25 | C26 | H44 | 120.6° | 120.0° |
| C23 | C22 | C27 | 121.7° | 119.1° |
| C23 | C22 | N2 | 128.7° | 130.6° |
| C22 | C23 | H41 | 121.1° | 120.0° |
| C10 | C9 | C8 | 113.2° | 109.5° |
| C9 | C10 | CL1 | 106.9° | 109.5° |
| C10 | C9 | H5 | 108.5° | 109.4° |
| C10 | C9 | H6 | 108.5° | 109.5° |
| C9 | C10 | H20 | 110.1° | 109.5° |
| C9 | C10 | H21 | 110.1° | 109.5° |
| C9 | C8 | C7 | 112.6° | 109.5° |
| C9 | C8 | H3 | 108.7° | 109.5° |
| C9 | C8 | H4 | 108.7° | 109.5° |
| C8 | C9 | H5 | 108.5° | 109.5° |
| C8 | C9 | H6 | 108.5° | 109.5° |
| C26 | C27 | C22 | 119.9° | 120.7° |
| C26 | C27 | C28 | 130.6° | 132.6° |
| C27 | C26 | H44 | 120.6° | 120.0° |
| C27 | C22 | N2 | 109.6° | 110.4° |
| C22 | C27 | C28 | 109.5° | 106.8° |
| C22 | N2 | C21 | 124.5° | 124.1° |
| C22 | N2 | C20 | 111.3° | 111.9° |
| C21 | N2 | C20 | 124.2° | 124.0° |
| N2 | C21 | H38 | 109.5° | 109.5° |
| N2 | C21 | H39 | 109.5° | 109.4° |
| N2 | C21 | H40 | 109.5° | 109.5° |
| C27 | C28 | C20 | 101.2° | 104.2° |
| C27 | C28 | C30 | 108.8° | 110.5° |
| C27 | C28 | C29 | 109.2° | 110.5° |
| C8 | C7 | C6 | 112.6° | 109.5° |
| C8 | C7 | H1 | 108.7° | 109.5° |
| C8 | C7 | H2 | 108.7° | 109.5° |
| C7 | C8 | H3 | 108.7° | 109.5° |
| C7 | C8 | H4 | 108.7° | 109.5° |
| N2 | C20 | C28 | 108.4° | 106.8° |
| N2 | C20 | C19 | 122.1° | 126.7° |
| C7 | C6 | C5 | 113.3° | 109.5° |
| C6 | C7 | H1 | 108.7° | 109.4° |
| C6 | C7 | H2 | 108.7° | 109.5° |
| C7 | C6 | H11 | 108.5° | 109.4° |
| C7 | C6 | H12 | 108.5° | 109.5° |
| C20 | C28 | C30 | 113.0° | 110.2° |
| C20 | C28 | C29 | 113.6° | 110.8° |
| C28 | C20 | C19 | 129.5° | 126.5° |
| C30 | C28 | C29 | 110.6° | 110.6° |
| C28 | C30 | H48 | 109.5° | 109.5° |
| C28 | C30 | H49 | 109.5° | 109.4° |
| C28 | C30 | H50 | 109.5° | 109.4° |
| C28 | C29 | H45 | 109.5° | 109.5° |
| C28 | C29 | H46 | 109.4° | 109.5° |
| C28 | C29 | H47 | 109.5° | 109.5° |
| C20 | C19 | C18 | 127.8° | 120.0° |
| C20 | C19 | H35 | 116.1° | 119.9° |
| C3 | O1 | C2 | 115.3° | 114.0° |
| O1 | C3 | C4 | 109.0° | 109.5° |
| O1 | C3 | H15 | 109.6° | 109.4° |
| O1 | C3 | H16 | 109.6° | 109.5° |
| O1 | C2 | C1 | 105.3° | 109.5° |
| O1 | C2 | H17 | 110.5° | 109.5° |
| O1 | C2 | H18 | 110.5° | 109.4° |
| C3 | C4 | O2 | 109.5° | 109.5° |
| C3 | C4 | H13 | 109.4° | 109.4° |
| C3 | C4 | H14 | 109.5° | 109.5° |
| C4 | C3 | H15 | 109.6° | 109.5° |
| C4 | C3 | H16 | 109.6° | 109.5° |
| C2 | C1 | N | 111.5° | 109.4° |
| C2 | C1 | H7 | 109.0° | 109.4° |
| C2 | C1 | H8 | 109.0° | 109.5° |
| C1 | C2 | H17 | 110.5° | 109.5° |
| C1 | C2 | H18 | 110.5° | 109.5° |
| C1 | N | C | 122.4° | 119.9° |
| N | C1 | H7 | 109.0° | 109.5° |
| N | C1 | H8 | 108.9° | 109.5° |
| C1 | N | H19 | 118.7° | 120.1° |
| C4 | O2 | C5 | 113.4° | 114.0° |
| O2 | C4 | H13 | 109.5° | 109.5° |
| O2 | C4 | H14 | 109.4° | 109.4° |
| O2 | C5 | C6 | 110.0° | 109.5° |
| O2 | C5 | H9 | 109.3° | 109.4° |
| O2 | C5 | H10 | 109.3° | 109.5° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C6 | C5 | H10 | 109.4° | 109.5° |
| C5 | C6 | H11 | 108.5° | 109.5° |
| C5 | C6 | H12 | 108.5° | 109.5° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C19 | C18 | H34 | 119.2° | 120.0° |
| C18 | C19 | H35 | 116.1° | 120.0° |
| N | C | O | 122.6° | 120.0° |
| N | C | C11 | 115.4° | 120.0° |
| C | N | H19 | 118.8° | 120.0° |
| O | C | C11 | 121.9° | 120.0° |
| C | C11 | C12 | 117.1° | 109.4° |
| C | C11 | H22 | 107.5° | 109.5° |
| C | C11 | H23 | 107.6° | 109.5° |
| C18 | C17 | C16 | 128.3° | 120.0° |
| C18 | C17 | H33 | 115.8° | 120.0° |
| C17 | C18 | H34 | 119.3° | 120.0° |
| C14 | C13 | C12 | 112.1° | 109.4° |
| C13 | C14 | C15 | 110.9° | 109.5° |
| C14 | C13 | H26 | 108.8° | 109.5° |
| C14 | C13 | H27 | 108.8° | 109.5° |
| C13 | C14 | H28 | 109.1° | 109.5° |
| C13 | C14 | H29 | 109.1° | 109.5° |
| C13 | C12 | C11 | 111.2° | 109.4° |
| C13 | C12 | H24 | 109.0° | 109.5° |
| C13 | C12 | H25 | 109.0° | 109.4° |
| C12 | C13 | H26 | 108.8° | 109.5° |
| C12 | C13 | H27 | 108.8° | 109.5° |
| C14 | C15 | N1 | 110.9° | 109.5° |
| C15 | C14 | H28 | 109.1° | 109.4° |
| C15 | C14 | H29 | 109.1° | 109.4° |
| C14 | C15 | H30 | 109.2° | 109.5° |
| C14 | C15 | H31 | 109.1° | 109.5° |
| C17 | C16 | N1 | 121.3° | 126.3° |
| C17 | C16 | C31 | 129.7° | 126.2° |
| C16 | C17 | H33 | 115.8° | 120.0° |
| C12 | C11 | H22 | 107.5° | 109.5° |
| C12 | C11 | H23 | 107.5° | 109.5° |
| C11 | C12 | H24 | 109.0° | 109.5° |
| C11 | C12 | H25 | 109.0° | 109.5° |
| C15 | N1 | C16 | 125.7° | 123.1° |
| C15 | N1 | C35 | 122.5° | 123.2° |
| N1 | C15 | H30 | 109.1° | 109.5° |
| N1 | C15 | H31 | 109.1° | 109.5° |
| N1 | C16 | C31 | 109.0° | 107.5° |
| C16 | N1 | C35 | 111.5° | 113.7° |
| C16 | C31 | C32 | 112.3° | 110.7° |
| C16 | C31 | C33 | 111.1° | 110.7° |
| C16 | C31 | C34 | 101.0° | 103.2° |
| C32 | C31 | C33 | 110.9° | 110.6° |
| C32 | C31 | C34 | 110.5° | 110.8° |
| C31 | C32 | H51 | 109.5° | 109.5° |
| C31 | C32 | H52 | 109.5° | 109.5° |
| C31 | C32 | H53 | 109.5° | 109.5° |
| N1 | C35 | C34 | 108.6° | 110.3° |
| N1 | C35 | C36 | 128.6° | 131.1° |
| C33 | C31 | C34 | 110.5° | 110.7° |
| C31 | C33 | H54 | 109.5° | 109.5° |
| C31 | C33 | H55 | 109.4° | 109.5° |
| C31 | C33 | H56 | 109.4° | 109.5° |
| C31 | C34 | C35 | 109.4° | 105.4° |
| C31 | C34 | C39 | 131.6° | 133.6° |
| C34 | C35 | C36 | 122.8° | 118.6° |
| C35 | C34 | C39 | 119.0° | 121.0° |
| C35 | C36 | C37 | 117.4° | 119.9° |
| C35 | C36 | H57 | 121.3° | 120.0° |
| C34 | C39 | C38 | 119.5° | 119.9° |
| C34 | C39 | H60 | 120.2° | 120.1° |
| C36 | C37 | C38 | 120.6° | 120.6° |
| C37 | C36 | H57 | 121.3° | 120.1° |
| C36 | C37 | H58 | 119.7° | 119.6° |
| C39 | C38 | C37 | 120.7° | 120.0° |
| C39 | C38 | H59 | 119.7° | 120.0° |
| C38 | C39 | H60 | 120.3° | 120.0° |
| C38 | C37 | H58 | 119.7° | 119.8° |
| C37 | C38 | H59 | 119.7° | 120.0° |
| CL1 | C10 | H20 | 110.1° | 109.5° |
| CL1 | C10 | H21 | 110.1° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.4° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.4° | 109.4° |
| H22 | C11 | H23 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H26 | C13 | H27 | 109.5° | 109.5° |
| H28 | C14 | H29 | 109.4° | 109.5° |
| H30 | C15 | H31 | 109.4° | 109.4° |
| H38 | C21 | H39 | 109.4° | 109.4° |
| H38 | C21 | H40 | 109.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.4° |
| H45 | C29 | H46 | 109.5° | 109.5° |
| H45 | C29 | H47 | 109.4° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| H48 | C30 | H49 | 109.4° | 109.5° |
| H48 | C30 | H50 | 109.5° | 109.6° |
| H49 | C30 | H50 | 109.5° | 109.4° |
| H51 | C32 | H52 | 109.5° | 109.5° |
| H51 | C32 | H53 | 109.5° | 109.4° |
| H52 | C32 | H53 | 109.5° | 109.4° |
| H54 | C33 | H55 | 109.5° | 109.5° |
| H54 | C33 | H56 | 109.4° | 109.4° |
| H55 | C33 | H56 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H42 | 180.0° | 179.9° |
| C24 | C25 | C26 | H43 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.5° | 0.1° |
| C24 | C25 | C26 | C27 | 0.5° | 0.1° |
| C25 | C24 | C23 | H41 | 179.5° | 179.9° |
| C24 | C25 | C26 | H44 | 179.5° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.1° |
| C24 | C23 | C22 | H41 | 180.0° | 179.9° |
| C24 | C23 | C22 | C27 | 0.4° | 0.0° |
| C24 | C23 | C22 | N2 | 178.9° | 179.7° |
| C23 | C24 | C25 | H43 | 179.4° | 180.0° |
| C25 | C26 | C27 | H44 | 180.0° | 179.9° |
| C25 | C26 | C27 | C22 | 0.4° | 0.1° |
| C25 | C26 | C27 | C28 | 177.8° | 180.0° |
| C26 | C25 | C24 | H42 | 179.4° | 180.0° |
| C23 | C22 | C27 | C26 | 0.3° | 0.1° |
| C23 | C22 | C27 | N2 | 179.4° | 179.8° |
| C23 | C22 | N2 | C21 | 0.5° | 0.0° |
| C23 | C22 | C27 | C28 | 178.2° | 180.0° |
| C23 | C22 | N2 | C20 | 179.6° | 179.7° |
| C22 | C23 | C24 | H42 | 179.5° | 180.0° |
| C10 | C9 | C8 | H5 | 120.5° | 120.0° |
| C10 | C9 | C8 | H6 | 120.5° | 120.0° |
| C10 | C9 | C8 | C7 | 167.7° | 180.0° |
| C9 | C10 | CL1 | H20 | 119.6° | 120.0° |
| C9 | C10 | CL1 | H21 | 119.6° | 120.0° |
| C10 | C9 | C8 | H3 | 47.3° | 60.1° |
| C10 | C9 | C8 | H4 | 71.8° | 60.0° |
| C10 | C9 | H5 | H6 | 118.3° | 120.0° |
| C9 | C10 | H20 | H21 | 121.2° | 120.0° |
| C9 | C8 | C7 | H3 | 120.5° | 120.0° |
| C9 | C8 | C7 | H4 | 120.5° | 120.0° |
| C9 | C8 | C7 | C6 | 176.5° | 180.0° |
| C8 | C9 | C10 | CL1 | 68.8° | 180.0° |
| C9 | C8 | C7 | H1 | 56.0° | 60.0° |
| C9 | C8 | C7 | H2 | 63.0° | 60.0° |
| C9 | C8 | H3 | H4 | 118.6° | 120.0° |
| C8 | C9 | H5 | H6 | 118.3° | 120.0° |
| C8 | C9 | C10 | H20 | 171.6° | 60.0° |
| C8 | C9 | C10 | H21 | 50.8° | 60.0° |
| C26 | C27 | C22 | C28 | 178.6° | 179.9° |
| C26 | C27 | C22 | N2 | 179.1° | 179.7° |
| C26 | C27 | C28 | C20 | 178.3° | 179.6° |
| C26 | C27 | C28 | C30 | 62.5° | 61.3° |
| C26 | C27 | C28 | C29 | 58.3° | 61.4° |
| C27 | C26 | C25 | H43 | 179.5° | 180.0° |
| C27 | C22 | N2 | C21 | 179.9° | 179.7° |
| C27 | C22 | N2 | C20 | 0.2° | 0.1° |
| C22 | C27 | C28 | C20 | 3.3° | 0.4° |
| C22 | C27 | C28 | C30 | 115.9° | 118.6° |
| C22 | C27 | C28 | C29 | 123.3° | 118.7° |
| C27 | C22 | C23 | H41 | 179.6° | 179.9° |
| C22 | C27 | C26 | H44 | 179.6° | 180.0° |
| C22 | N2 | C21 | C20 | 179.9° | 179.6° |
| N2 | C22 | C27 | C28 | 2.4° | 0.2° |
| C22 | N2 | C20 | C28 | 2.0° | 0.3° |
| C22 | N2 | C20 | C19 | 175.9° | 179.8° |
| C22 | N2 | C21 | H38 | 180.0° | 89.6° |
| C22 | N2 | C21 | H39 | 60.0° | 30.3° |
| C22 | N2 | C21 | H40 | 60.0° | 150.3° |
| N2 | C22 | C23 | H41 | 1.1° | 0.3° |
| C21 | N2 | C20 | C28 | 177.9° | 180.0° |
| C21 | N2 | C20 | C19 | 4.2° | 0.1° |
| N2 | C21 | H38 | H39 | 120.0° | 120.0° |
| N2 | C21 | H38 | H40 | 120.0° | 120.1° |
| N2 | C21 | H39 | H40 | 120.0° | 120.0° |
| C27 | C28 | C20 | N2 | 3.2° | 0.4° |
| C27 | C28 | C20 | C30 | 116.1° | 118.5° |
| C27 | C28 | C20 | C29 | 116.9° | 118.8° |
| C27 | C28 | C30 | C29 | 120.0° | 122.6° |
| C27 | C28 | C20 | C19 | 174.5° | 179.7° |
| C28 | C27 | C26 | H44 | 2.2° | 0.0° |
| C27 | C28 | C29 | H45 | 180.0° | 61.5° |
| C27 | C28 | C29 | H46 | 60.0° | 178.5° |
| C27 | C28 | C29 | H47 | 60.0° | 58.5° |
| C27 | C28 | C30 | H48 | 180.0° | 65.9° |
| C27 | C28 | C30 | H49 | 60.0° | 174.2° |
| C27 | C28 | C30 | H50 | 60.0° | 54.2° |
| C8 | C7 | C6 | H1 | 120.5° | 120.0° |
| C8 | C7 | C6 | H2 | 120.5° | 120.1° |
| C8 | C7 | C6 | C5 | 168.1° | 180.0° |
| C8 | C7 | H1 | H2 | 118.6° | 120.0° |
| C7 | C8 | H3 | H4 | 118.5° | 120.0° |
| C7 | C8 | C9 | H5 | 71.7° | 60.0° |
| C7 | C8 | C9 | H6 | 47.2° | 60.0° |
| C8 | C7 | C6 | H11 | 47.5° | 60.0° |
| C8 | C7 | C6 | H12 | 71.3° | 59.9° |
| N2 | C20 | C28 | C19 | 177.7° | 179.9° |
| N2 | C20 | C28 | C30 | 112.9° | 118.9° |
| N2 | C20 | C28 | C29 | 120.1° | 118.4° |
| N2 | C20 | C19 | C18 | 146.6° | 178.9° |
| N2 | C20 | C19 | H35 | 33.3° | 1.1° |
| C20 | N2 | C21 | H38 | 0.1° | 90.0° |
| C20 | N2 | C21 | H39 | 119.9° | 150.0° |
| C20 | N2 | C21 | H40 | 120.1° | 30.1° |
| C7 | C6 | C5 | O2 | 56.2° | 180.0° |
| C7 | C6 | C5 | H11 | 120.6° | 120.0° |
| C7 | C6 | C5 | H12 | 120.6° | 120.0° |
| C6 | C7 | H1 | H2 | 118.6° | 120.0° |
| C6 | C7 | C8 | H3 | 63.1° | 60.0° |
| C6 | C7 | C8 | H4 | 56.0° | 60.0° |
| C7 | C6 | C5 | H9 | 176.3° | 60.0° |
| C7 | C6 | C5 | H10 | 63.9° | 60.0° |
| C7 | C6 | H11 | H12 | 118.2° | 120.0° |
| C20 | C28 | C30 | C29 | 128.5° | 122.8° |
| C28 | C20 | C19 | C18 | 36.0° | 1.0° |
| C28 | C20 | C19 | H35 | 144.1° | 179.0° |
| C20 | C28 | C29 | H45 | 67.9° | 176.4° |
| C20 | C28 | C29 | H46 | 52.1° | 63.6° |
| C20 | C28 | C29 | H47 | 172.1° | 56.4° |
| C20 | C28 | C30 | H48 | 68.5° | 48.7° |
| C20 | C28 | C30 | H49 | 171.5° | 71.3° |
| C20 | C28 | C30 | H50 | 51.5° | 168.8° |
| C30 | C28 | C20 | C19 | 69.4° | 61.2° |
| C30 | C28 | C29 | H45 | 60.3° | 61.1° |
| C30 | C28 | C29 | H46 | 179.7° | 58.9° |
| C30 | C28 | C29 | H47 | 59.7° | 178.9° |
| C28 | C30 | H48 | H49 | 120.0° | 120.0° |
| C28 | C30 | H48 | H50 | 120.0° | 120.0° |
| C28 | C30 | H49 | H50 | 120.0° | 119.9° |
| C29 | C28 | C20 | C19 | 57.6° | 61.5° |
| C28 | C29 | H45 | H46 | 120.0° | 120.0° |
| C28 | C29 | H45 | H47 | 120.0° | 120.0° |
| C28 | C29 | H46 | H47 | 120.0° | 120.0° |
| C29 | C28 | C30 | H48 | 60.1° | 171.5° |
| C29 | C28 | C30 | H49 | 60.0° | 51.5° |
| C29 | C28 | C30 | H50 | 179.9° | 68.4° |
| C20 | C19 | C18 | H35 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 63.4° | 174.8° |
| C20 | C19 | C18 | H34 | 116.6° | 5.1° |
| O1 | C3 | C4 | H15 | 119.9° | 120.0° |
| O1 | C3 | C4 | H16 | 119.9° | 120.0° |
| C3 | O1 | C2 | C1 | 156.7° | 180.0° |
| O1 | C3 | C4 | O2 | 75.9° | 65.0° |
| O1 | C3 | C4 | H13 | 44.1° | 175.0° |
| O1 | C3 | C4 | H14 | 164.1° | 55.0° |
| O1 | C3 | H15 | H16 | 120.2° | 120.0° |
| C3 | O1 | C2 | H17 | 37.3° | 60.0° |
| C3 | O1 | C2 | H18 | 84.0° | 60.0° |
| C2 | O1 | C3 | C4 | 83.5° | 180.0° |
| O1 | C2 | C1 | H17 | 119.3° | 120.0° |
| O1 | C2 | C1 | H18 | 119.3° | 119.9° |
| O1 | C2 | C1 | N | 173.2° | 65.0° |
| O1 | C2 | C1 | H7 | 52.9° | 175.0° |
| O1 | C2 | C1 | H8 | 66.5° | 55.0° |
| C2 | O1 | C3 | H15 | 36.4° | 60.0° |
| C2 | O1 | C3 | H16 | 156.5° | 60.0° |
| O1 | C2 | H17 | H18 | 121.9° | 120.0° |
| C3 | C4 | O2 | H13 | 120.0° | 120.0° |
| C3 | C4 | O2 | H14 | 120.0° | 120.0° |
| C3 | C4 | O2 | C5 | 172.6° | 180.0° |
| C3 | C4 | H13 | H14 | 120.0° | 120.0° |
| C4 | C3 | H15 | H16 | 120.2° | 120.0° |
| C2 | C1 | N | H7 | 120.3° | 119.9° |
| C2 | C1 | N | H8 | 120.3° | 120.0° |
| C2 | C1 | N | C | 91.5° | 180.0° |
| C2 | C1 | H7 | H8 | 119.1° | 120.0° |
| C1 | C2 | H17 | H18 | 121.9° | 120.0° |
| C2 | C1 | N | H19 | 88.5° | 0.0° |
| C1 | N | C | H19 | 180.0° | 180.0° |
| C1 | N | C | O | 5.1° | 0.0° |
| C1 | N | C | C11 | 170.4° | 180.0° |
| N | C1 | H7 | H8 | 119.0° | 120.1° |
| N | C1 | C2 | H17 | 67.4° | 55.0° |
| N | C1 | C2 | H18 | 53.9° | 175.0° |
| C4 | O2 | C5 | C6 | 175.2° | 180.0° |
| C4 | O2 | C5 | H9 | 55.1° | 60.0° |
| C4 | O2 | C5 | H10 | 64.7° | 60.0° |
| O2 | C4 | H13 | H14 | 120.0° | 120.0° |
| O2 | C4 | C3 | H15 | 164.1° | 55.0° |
| O2 | C4 | C3 | H16 | 44.0° | 175.0° |
| O2 | C5 | C6 | H9 | 120.1° | 120.0° |
| O2 | C5 | C6 | H10 | 120.1° | 120.0° |
| O2 | C5 | H9 | H10 | 119.7° | 120.0° |
| O2 | C5 | C6 | H11 | 176.8° | 60.0° |
| O2 | C5 | C6 | H12 | 64.3° | 60.0° |
| C5 | O2 | C4 | H13 | 67.4° | 60.0° |
| C5 | O2 | C4 | H14 | 52.6° | 60.0° |
| C5 | C6 | C7 | H1 | 71.4° | 60.0° |
| C5 | C6 | C7 | H2 | 47.6° | 59.9° |
| C6 | C5 | H9 | H10 | 119.8° | 120.0° |
| C5 | C6 | H11 | H12 | 118.2° | 120.0° |
| C19 | C18 | C17 | H34 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 176.5° | 174.5° |
| C19 | C18 | C17 | H33 | 3.5° | 5.4° |
| N | C | O | C11 | 175.2° | 180.0° |
| N | C | C11 | C12 | 149.5° | 180.0° |
| C | N | C1 | H7 | 28.8° | 60.0° |
| C | N | C1 | H8 | 148.2° | 60.0° |
| N | C | C11 | H22 | 28.5° | 60.0° |
| N | C | C11 | H23 | 89.4° | 60.1° |
| O | C | C11 | C12 | 34.9° | 0.0° |
| O | C | N | H19 | 174.9° | 179.9° |
| O | C | C11 | H22 | 156.0° | 120.0° |
| O | C | C11 | H23 | 86.2° | 119.9° |
| C | C11 | C12 | C13 | 69.8° | 180.0° |
| C | C11 | C12 | H22 | 121.1° | 120.0° |
| C | C11 | C12 | H23 | 121.1° | 120.0° |
| C11 | C | N | H19 | 9.6° | 0.0° |
| C | C11 | H22 | H23 | 116.6° | 120.0° |
| C | C11 | C12 | H24 | 50.4° | 60.0° |
| C | C11 | C12 | H25 | 169.9° | 60.0° |
| C18 | C17 | C16 | H33 | 180.0° | 179.9° |
| C18 | C17 | C16 | N1 | 158.5° | 179.1° |
| C18 | C17 | C16 | C31 | 22.9° | 0.9° |
| C17 | C18 | C19 | H35 | 116.6° | 5.1° |
| C14 | C13 | C12 | H26 | 120.4° | 120.0° |
| C14 | C13 | C12 | H27 | 120.4° | 120.0° |
| C13 | C14 | C15 | H28 | 120.2° | 120.0° |
| C13 | C14 | C15 | H29 | 120.2° | 120.0° |
| C14 | C13 | C12 | C11 | 177.7° | NaN° |
| C13 | C14 | C15 | N1 | 166.8° | 174.9° |
| C14 | C13 | C12 | H24 | 57.5° | 60.0° |
| C14 | C13 | C12 | H25 | 62.0° | 60.0° |
| C14 | C13 | H26 | H27 | 118.8° | 120.0° |
| C13 | C14 | H28 | H29 | 119.3° | 120.1° |
| C13 | C14 | C15 | H30 | 73.0° | 65.1° |
| C13 | C14 | C15 | H31 | 46.6° | 54.8° |
| C12 | C13 | C14 | C15 | 70.5° | 175.1° |
| C13 | C12 | C11 | H24 | 120.2° | 120.0° |
| C13 | C12 | C11 | H25 | 120.3° | 120.0° |
| C13 | C12 | C11 | H22 | 51.3° | 60.0° |
| C13 | C12 | C11 | H23 | 169.1° | 60.0° |
| C13 | C12 | H24 | H25 | 119.2° | 120.0° |
| C12 | C13 | H26 | H27 | 118.8° | 120.0° |
| C12 | C13 | C14 | H28 | 49.7° | 55.1° |
| C12 | C13 | C14 | H29 | 169.2° | 64.9° |
| C14 | C15 | N1 | H30 | 120.2° | 120.0° |
| C14 | C15 | N1 | H31 | 120.2° | 120.0° |
| C14 | C15 | N1 | C16 | 85.2° | 115.3° |
| C14 | C15 | N1 | C35 | 89.0° | 64.9° |
| C15 | C14 | C13 | H26 | 49.9° | 64.9° |
| C15 | C14 | C13 | H27 | 169.1° | 55.1° |
| C15 | C14 | H28 | H29 | 119.3° | 119.9° |
| C14 | C15 | H30 | H31 | 119.4° | 120.0° |
| C17 | C16 | N1 | C15 | 0.4° | 0.3° |
| C17 | C16 | N1 | C31 | 178.8° | 180.0° |
| C17 | C16 | C31 | C32 | 58.5° | 61.4° |
| C17 | C16 | N1 | C35 | 174.2° | 180.0° |
| C17 | C16 | C31 | C33 | 66.4° | 61.6° |
| C17 | C16 | C31 | C34 | 176.4° | 180.0° |
| C16 | C17 | C18 | H34 | 3.5° | 5.6° |
| C12 | C11 | H22 | H23 | 116.5° | 120.0° |
| C11 | C12 | H24 | H25 | 119.2° | 120.1° |
| C11 | C12 | C13 | H26 | 61.9° | 60.0° |
| C11 | C12 | C13 | H27 | 57.4° | 60.0° |
| C15 | N1 | C16 | C35 | 174.7° | 179.8° |
| C15 | N1 | C16 | C31 | 178.4° | 179.8° |
| C15 | N1 | C35 | C34 | 179.0° | 179.7° |
| C15 | N1 | C35 | C36 | 1.4° | 0.1° |
| N1 | C15 | C14 | H28 | 46.6° | 65.1° |
| N1 | C15 | C14 | H29 | 73.0° | 54.9° |
| N1 | C15 | H30 | H31 | 119.3° | 120.0° |
| N1 | C16 | C31 | C32 | 122.8° | 118.6° |
| N1 | C16 | C31 | C33 | 112.3° | 118.4° |
| N1 | C16 | C31 | C34 | 4.9° | 0.0° |
| C16 | N1 | C35 | C34 | 6.1° | 0.0° |
| C16 | N1 | C35 | C36 | 173.4° | 179.7° |
| C16 | N1 | C15 | H30 | 35.1° | 124.7° |
| C16 | N1 | C15 | H31 | 154.6° | 4.7° |
| N1 | C16 | C17 | H33 | 21.5° | 0.8° |
| C16 | C31 | C32 | C33 | 125.1° | 123.0° |
| C16 | C31 | C32 | C34 | 112.0° | 113.8° |
| C31 | C16 | N1 | C35 | 6.9° | 0.0° |
| C16 | C31 | C33 | C34 | 111.3° | 113.8° |
| C16 | C31 | C34 | C35 | 1.3° | 0.0° |
| C16 | C31 | C34 | C39 | 176.9° | 180.0° |
| C31 | C16 | C17 | H33 | 157.1° | 179.2° |
| C16 | C31 | C32 | H51 | 180.0° | 60.0° |
| C16 | C31 | C32 | H52 | 60.0° | 179.9° |
| C16 | C31 | C32 | H53 | 60.0° | 60.0° |
| C16 | C31 | C33 | H54 | 180.0° | 59.9° |
| C16 | C31 | C33 | H55 | 60.0° | 180.0° |
| C16 | C31 | C33 | H56 | 60.0° | 60.0° |
| C32 | C31 | C33 | C34 | 122.9° | 123.2° |
| C32 | C31 | C34 | C35 | 120.4° | 118.5° |
| C32 | C31 | C34 | C39 | 57.7° | 61.5° |
| C31 | C32 | H51 | H52 | 120.0° | 120.0° |
| C31 | C32 | H51 | H53 | 120.0° | 120.0° |
| C31 | C32 | H52 | H53 | 120.0° | 120.0° |
| C32 | C31 | C33 | H54 | 54.3° | 177.0° |
| C32 | C31 | C33 | H55 | 65.7° | 57.0° |
| C32 | C31 | C33 | H56 | 174.2° | 63.0° |
| N1 | C35 | C34 | C31 | 2.6° | 0.0° |
| N1 | C35 | C34 | C36 | 179.6° | 179.7° |
| N1 | C35 | C34 | C39 | 179.0° | 180.0° |
| N1 | C35 | C36 | C37 | 179.8° | 180.0° |
| C35 | N1 | C15 | H30 | 150.8° | 55.1° |
| C35 | N1 | C15 | H31 | 31.3° | 175.0° |
| N1 | C35 | C36 | H57 | 0.2° | 0.0° |
| C33 | C31 | C34 | C35 | 116.4° | 118.4° |
| C33 | C31 | C34 | C39 | 65.4° | 61.6° |
| C33 | C31 | C32 | H51 | 54.9° | 63.0° |
| C33 | C31 | C32 | H52 | 175.0° | 57.0° |
| C33 | C31 | C32 | H53 | 65.1° | 177.0° |
| C31 | C33 | H54 | H55 | 120.0° | 120.0° |
| C31 | C33 | H54 | H56 | 120.0° | 120.0° |
| C31 | C33 | H55 | H56 | 120.0° | 120.0° |
| C31 | C34 | C35 | C39 | 178.4° | 180.0° |
| C31 | C34 | C35 | C36 | 177.0° | 179.8° |
| C31 | C34 | C39 | C38 | 176.7° | 179.9° |
| C34 | C31 | C32 | H51 | 68.0° | 173.9° |
| C34 | C31 | C32 | H52 | 52.1° | 66.1° |
| C34 | C31 | C32 | H53 | 172.0° | 53.9° |
| C34 | C31 | C33 | H54 | 68.7° | 53.8° |
| C34 | C31 | C33 | H55 | 171.3° | 66.2° |
| C34 | C31 | C33 | H56 | 51.3° | 173.8° |
| C31 | C34 | C39 | H60 | 3.3° | 0.1° |
| C34 | C35 | C36 | C37 | 0.3° | 0.3° |
| C35 | C34 | C39 | C38 | 1.3° | 0.1° |
| C34 | C35 | C36 | H57 | 179.7° | 179.7° |
| C35 | C34 | C39 | H60 | 178.7° | 179.9° |
| C36 | C35 | C34 | C39 | 1.4° | 0.3° |
| C35 | C36 | C37 | H57 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 1.0° | 0.0° |
| C35 | C36 | C37 | H58 | 179.0° | 180.0° |
| C34 | C39 | C38 | H60 | 180.0° | 179.9° |
| C34 | C39 | C38 | C37 | 0.0° | 0.3° |
| C34 | C39 | C38 | H59 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 1.2° | 0.3° |
| C36 | C37 | C38 | H58 | 180.0° | 180.0° |
| C36 | C37 | C38 | H59 | 178.9° | 180.0° |
| C39 | C38 | C37 | H59 | 180.0° | 179.7° |
| C39 | C38 | C37 | H58 | 178.8° | 179.7° |
| C38 | C37 | C36 | H57 | 179.0° | 180.0° |
| C37 | C38 | C39 | H60 | 180.0° | 179.8° |
| CL1 | C10 | C9 | H5 | 170.7° | 60.0° |
| CL1 | C10 | C9 | H6 | 51.7° | 59.9° |
| CL1 | C10 | H20 | H21 | 121.2° | 120.0° |
| H1 | C7 | C8 | H3 | 176.5° | 60.0° |
| H1 | C7 | C8 | H4 | 64.5° | 180.0° |
| H1 | C7 | C6 | H11 | 168.0° | 180.0° |
| H1 | C7 | C6 | H12 | 49.2° | 60.0° |
| H2 | C7 | C8 | H3 | 57.4° | 180.0° |
| H2 | C7 | C8 | H4 | 176.5° | 60.0° |
| H2 | C7 | C6 | H11 | 72.9° | 60.0° |
| H2 | C7 | C6 | H12 | 168.2° | 180.0° |
| H3 | C8 | C9 | H5 | 167.8° | 180.0° |
| H3 | C8 | C9 | H6 | 73.3° | 60.0° |
| H4 | C8 | C9 | H5 | 48.7° | 60.0° |
| H4 | C8 | C9 | H6 | 167.7° | 180.0° |
| H5 | C9 | C10 | H20 | 51.1° | 180.0° |
| H5 | C9 | C10 | H21 | 69.7° | 60.0° |
| H6 | C9 | C10 | H20 | 67.9° | 60.1° |
| H6 | C9 | C10 | H21 | 171.3° | 180.0° |
| H7 | C1 | C2 | H17 | 172.2° | 65.0° |
| H7 | C1 | C2 | H18 | 66.5° | 55.0° |
| H7 | C1 | N | H19 | 151.1° | 120.0° |
| H8 | C1 | C2 | H17 | 52.9° | 175.0° |
| H8 | C1 | C2 | H18 | 174.2° | 65.0° |
| H8 | C1 | N | H19 | 31.8° | 120.0° |
| H9 | C5 | C6 | H11 | 63.1° | 180.0° |
| H9 | C5 | C6 | H12 | 55.8° | 60.0° |
| H10 | C5 | C6 | H11 | 56.7° | 60.0° |
| H10 | C5 | C6 | H12 | 175.6° | NaN° |
| H13 | C4 | C3 | H15 | 75.8° | 65.0° |
| H13 | C4 | C3 | H16 | 164.0° | 55.0° |
| H14 | C4 | C3 | H15 | 44.2° | 175.0° |
| H14 | C4 | C3 | H16 | 76.0° | 65.0° |
| H22 | C11 | C12 | H24 | 171.5° | 180.0° |
| H22 | C11 | C12 | H25 | 69.0° | 60.0° |
| H23 | C11 | C12 | H24 | 70.7° | 59.9° |
| H23 | C11 | C12 | H25 | 48.8° | 180.0° |
| H24 | C12 | C13 | H26 | 177.9° | 180.0° |
| H24 | C12 | C13 | H27 | 62.9° | 60.0° |
| H25 | C12 | C13 | H26 | 58.4° | 60.0° |
| H25 | C12 | C13 | H27 | 177.6° | 180.0° |
| H26 | C13 | C14 | H28 | 170.1° | 175.1° |
| H26 | C13 | C14 | H29 | 70.4° | 55.0° |
| H27 | C13 | C14 | H28 | 70.7° | 64.9° |
| H27 | C13 | C14 | H29 | 48.8° | 175.1° |
| H28 | C14 | C15 | H30 | 166.8° | 54.9° |
| H28 | C14 | C15 | H31 | 73.7° | 174.9° |
| H29 | C14 | C15 | H30 | 47.2° | 174.9° |
| H29 | C14 | C15 | H31 | 166.8° | 65.2° |
| H33 | C17 | C18 | H34 | 176.5° | 174.5° |
| H34 | C18 | C19 | H35 | 63.4° | 174.9° |
| H38 | C21 | H39 | H40 | 120.0° | 120.0° |
| H41 | C23 | C24 | H42 | 0.5° | 0.0° |
| H42 | C24 | C25 | H43 | 0.6° | 0.1° |
| H43 | C25 | C26 | H44 | 0.5° | 0.0° |
| H45 | C29 | H46 | H47 | 120.0° | 120.0° |
| H48 | C30 | H49 | H50 | 120.0° | 120.1° |
| H51 | C32 | H52 | H53 | 120.0° | 120.0° |
| H54 | C33 | H55 | H56 | 120.0° | 120.0° |
| H57 | C36 | C37 | H58 | 1.0° | 0.0° |
| H58 | C37 | C38 | H59 | 1.2° | 0.1° |
| H59 | C38 | C39 | H60 | 0.0° | 0.1° |
