J76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C15 | sing | 1.51Å | 1.36Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | N1 | sing | 1.40Å | 1.35Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| O32 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| O2 | C30 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.46Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C30 | N | sing | 1.35Å | 1.36Å | |
| C30 | C19 | sing | 1.51Å | 1.57Å | |
| C | OC1 | sing | 1.43Å | 1.45Å | |
| OC1 | CG1 | sing | 1.43Å | 1.47Å | |
| OG3 | CG2 | sing | 1.43Å | 1.44Å | |
| CG1 | CG2 | sing | 1.53Å | 1.54Å | |
| CG1 | OG | sing | 1.43Å | 1.45Å | |
| CG2 | CG3 | sing | 1.53Å | 1.52Å | |
| OG | CG | sing | 1.43Å | 1.46Å | |
| CG3 | OG4 | sing | 1.43Å | 1.44Å | |
| CG3 | CG4 | sing | 1.53Å | 1.54Å | |
| CG | CG4 | sing | 1.53Å | 1.54Å | |
| CG | CG5 | sing | 1.53Å | 1.52Å | |
| OG6 | CG5 | sing | 1.43Å | 1.44Å | |
| CG4 | OG5 | sing | 1.43Å | 1.44Å | |
| C25 | H1 | sing | 1.09Å | 1.10Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C25 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| CG1 | H20 | sing | 1.09Å | 1.10Å | |
| CG | H21 | sing | 1.09Å | 1.10Å | |
| CG5 | H22 | sing | 1.09Å | 1.10Å | |
| CG5 | H23 | sing | 1.09Å | 1.10Å | |
| OG6 | H24 | sing | 0.97Å | 0.95Å | |
| CG4 | H25 | sing | 1.09Å | 1.10Å | |
| OG5 | H26 | sing | 0.97Å | 0.95Å | |
| CG3 | H27 | sing | 1.09Å | 1.10Å | |
| OG4 | H28 | sing | 0.97Å | 0.95Å | |
| CG2 | H29 | sing | 1.09Å | 1.10Å | |
| OG3 | H30 | sing | 0.97Å | 0.95Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| O1 | H32 | sing | 0.97Å | 0.95Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| O32 | H34 | sing | 0.97Å | 0.95Å | |
| C4 | H35 | sing | 1.09Å | 1.10Å | |
| C4 | H36 | sing | 1.09Å | 1.10Å | |
| C5 | H37 | sing | 1.09Å | 1.10Å | |
| C5 | H38 | sing | 1.09Å | 1.10Å | |
| C6 | H39 | sing | 1.09Å | 1.10Å | |
| C6 | H40 | sing | 1.09Å | 1.10Å | |
| N1 | H41 | sing | 0.97Å | 1.00Å | |
| C17 | H42 | sing | 1.08Å | 1.08Å | |
| C16 | H43 | sing | 1.08Å | 1.08Å | |
| C13 | H44 | sing | 1.08Å | 1.08Å | |
| C14 | H45 | sing | 1.08Å | 1.08Å | |
| C8 | H46 | sing | 1.09Å | 1.10Å | |
| C8 | H47 | sing | 1.09Å | 1.10Å | |
| C9 | H48 | sing | 1.09Å | 1.10Å | |
| C9 | H49 | sing | 1.09Å | 1.10Å | |
| C10 | H50 | sing | 1.09Å | 1.10Å | |
| C10 | H51 | sing | 1.09Å | 1.10Å | |
| C11 | H52 | sing | 1.09Å | 1.10Å | |
| C11 | H53 | sing | 1.09Å | 1.10Å | |
| C12 | H54 | sing | 1.09Å | 1.10Å | |
| C12 | H55 | sing | 1.09Å | 1.10Å | |
| C12 | H56 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 108.3° | 109.5° |
| C12 | C11 | H52 | 109.7° | 109.5° |
| C12 | C11 | H53 | 109.8° | 109.5° |
| C11 | C12 | H54 | 109.5° | 109.5° |
| C11 | C12 | H55 | 109.5° | 109.5° |
| C11 | C12 | H56 | 109.5° | 109.5° |
| C11 | C10 | C9 | 103.9° | 109.5° |
| C11 | C10 | H50 | 110.8° | 109.5° |
| C11 | C10 | H51 | 110.8° | 109.5° |
| C10 | C11 | H52 | 109.8° | 109.5° |
| C10 | C11 | H53 | 109.8° | 109.5° |
| C10 | C9 | C8 | 111.4° | 109.5° |
| C10 | C9 | H48 | 109.0° | 109.4° |
| C10 | C9 | H49 | 109.0° | 109.5° |
| C9 | C10 | H50 | 110.8° | 109.4° |
| C9 | C10 | H51 | 110.9° | 109.4° |
| C9 | C8 | C15 | 112.8° | 109.5° |
| C9 | C8 | H46 | 108.6° | 109.4° |
| C9 | C8 | H47 | 108.6° | 109.5° |
| C8 | C9 | H48 | 109.0° | 109.5° |
| C8 | C9 | H49 | 109.0° | 109.5° |
| C8 | C15 | C16 | 118.9° | 119.9° |
| C8 | C15 | C14 | 121.5° | 119.9° |
| C15 | C8 | H46 | 108.6° | 109.5° |
| C15 | C8 | H47 | 108.6° | 109.5° |
| C16 | C15 | C14 | 119.4° | 120.2° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | H43 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.0° |
| C15 | C14 | H45 | 119.8° | 120.0° |
| C16 | C17 | C18 | 121.3° | 119.9° |
| C16 | C17 | H42 | 119.3° | 120.1° |
| C17 | C16 | H43 | 119.8° | 119.9° |
| C14 | C13 | C18 | 120.6° | 119.9° |
| C14 | C13 | H44 | 119.7° | 120.0° |
| C13 | C14 | H45 | 119.9° | 119.9° |
| C17 | C18 | C13 | 117.9° | 119.9° |
| C17 | C18 | N1 | 115.6° | 120.1° |
| C18 | C17 | H42 | 119.3° | 120.0° |
| C13 | C18 | N1 | 126.2° | 120.1° |
| C18 | C13 | H44 | 119.7° | 120.0° |
| C18 | N1 | C7 | 124.8° | 120.0° |
| C18 | N1 | H41 | 117.6° | 120.0° |
| N1 | C7 | O | 126.1° | 120.0° |
| N1 | C7 | C6 | 114.1° | 120.0° |
| C7 | N1 | H41 | 117.6° | 120.0° |
| O | C7 | C6 | 119.7° | 120.0° |
| C7 | C6 | C5 | 109.3° | 109.5° |
| C7 | C6 | H39 | 109.5° | 109.4° |
| C7 | C6 | H40 | 109.5° | 109.5° |
| C25 | C24 | C23 | 103.1° | 109.5° |
| C24 | C25 | H1 | 109.5° | 109.5° |
| C24 | C25 | H2 | 109.4° | 109.4° |
| C24 | C25 | H3 | 109.4° | 109.4° |
| C25 | C24 | H4 | 111.0° | 109.5° |
| C25 | C24 | H5 | 111.1° | 109.5° |
| C24 | C23 | C22 | 104.9° | 109.5° |
| C23 | C24 | H4 | 111.0° | 109.5° |
| C23 | C24 | H5 | 111.1° | 109.4° |
| C24 | C23 | H6 | 110.6° | 109.5° |
| C24 | C23 | H7 | 110.6° | 109.4° |
| C6 | C5 | C4 | 106.7° | 109.5° |
| C6 | C5 | H37 | 110.2° | 109.4° |
| C6 | C5 | H38 | 110.2° | 109.5° |
| C5 | C6 | H39 | 109.5° | 109.4° |
| C5 | C6 | H40 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C5 | C4 | H35 | 109.0° | 109.4° |
| C5 | C4 | H36 | 109.0° | 109.5° |
| C4 | C5 | H37 | 110.1° | 109.4° |
| C4 | C5 | H38 | 110.2° | 109.5° |
| C23 | C22 | C21 | 106.7° | 109.5° |
| C22 | C23 | H6 | 110.6° | 109.5° |
| C22 | C23 | H7 | 110.6° | 109.4° |
| C23 | C22 | H8 | 110.2° | 109.5° |
| C23 | C22 | H9 | 110.1° | 109.5° |
| C22 | C21 | C20 | 102.9° | 109.5° |
| C21 | C22 | H8 | 110.2° | 109.5° |
| C21 | C22 | H9 | 110.1° | 109.4° |
| C22 | C21 | H10 | 111.1° | 109.5° |
| C22 | C21 | H11 | 111.0° | 109.4° |
| C4 | C3 | O32 | 112.1° | 109.4° |
| C4 | C3 | C2 | 111.2° | 109.5° |
| C4 | C3 | H33 | 108.2° | 109.5° |
| C3 | C4 | H35 | 109.1° | 109.4° |
| C3 | C4 | H36 | 109.0° | 109.5° |
| O32 | C3 | C2 | 107.8° | 109.5° |
| O32 | C3 | H33 | 109.4° | 109.5° |
| C3 | O32 | H34 | 109.5° | 114.0° |
| C3 | C2 | O1 | 108.7° | 109.5° |
| C3 | C2 | C1 | 113.5° | 109.5° |
| C3 | C2 | H31 | 108.0° | 109.5° |
| C2 | C3 | H33 | 108.0° | 109.5° |
| C21 | C20 | C19 | 109.8° | 109.5° |
| C20 | C21 | H10 | 111.1° | 109.5° |
| C20 | C21 | H11 | 111.1° | 109.5° |
| C21 | C20 | H12 | 109.4° | 109.4° |
| C21 | C20 | H13 | 109.4° | 109.5° |
| C20 | C19 | C30 | 106.0° | 109.5° |
| C19 | C20 | H12 | 109.4° | 109.4° |
| C19 | C20 | H13 | 109.4° | 109.5° |
| C20 | C19 | H14 | 110.3° | 109.5° |
| C20 | C19 | H15 | 110.3° | 109.5° |
| O1 | C2 | C1 | 109.3° | 109.5° |
| O1 | C2 | H31 | 109.5° | 109.5° |
| C2 | O1 | H32 | 109.5° | 114.0° |
| C2 | C1 | N | 112.8° | 109.5° |
| C2 | C1 | C | 114.2° | 109.5° |
| C2 | C1 | H17 | 107.4° | 109.5° |
| C1 | C2 | H31 | 107.8° | 109.5° |
| O2 | C30 | N | 122.2° | 119.9° |
| O2 | C30 | C19 | 118.0° | 120.0° |
| N | C1 | C | 106.4° | 109.5° |
| C1 | N | C30 | 121.4° | 120.1° |
| C1 | N | H16 | 119.3° | 120.0° |
| N | C1 | H17 | 108.1° | 109.4° |
| C1 | C | OC1 | 109.1° | 109.5° |
| C | C1 | H17 | 107.7° | 109.5° |
| C1 | C | H18 | 109.6° | 109.5° |
| C1 | C | H19 | 109.6° | 109.5° |
| N | C30 | C19 | 119.6° | 120.1° |
| C30 | N | H16 | 119.3° | 120.0° |
| C30 | C19 | H14 | 110.3° | 109.4° |
| C30 | C19 | H15 | 110.3° | 109.5° |
| C | OC1 | CG1 | 116.0° | 114.0° |
| OC1 | C | H18 | 109.6° | 109.4° |
| OC1 | C | H19 | 109.6° | 109.4° |
| OC1 | CG1 | CG2 | 110.8° | 109.5° |
| OC1 | CG1 | OG | 114.6° | 109.5° |
| OC1 | CG1 | H20 | 107.7° | 109.4° |
| OG3 | CG2 | CG1 | 110.3° | 109.6° |
| OG3 | CG2 | CG3 | 109.4° | 109.6° |
| OG3 | CG2 | H29 | 109.6° | 109.5° |
| CG2 | OG3 | H30 | 109.5° | 114.0° |
| CG2 | CG1 | OG | 108.8° | 109.5° |
| CG1 | CG2 | CG3 | 110.7° | 109.2° |
| CG2 | CG1 | H20 | 106.8° | 109.5° |
| CG1 | CG2 | H29 | 108.3° | 109.5° |
| CG1 | OG | CG | 117.9° | 114.1° |
| OG | CG1 | H20 | 107.9° | 109.5° |
| CG2 | CG3 | OG4 | 108.7° | 109.6° |
| CG2 | CG3 | CG4 | 111.1° | 109.1° |
| CG2 | CG3 | H27 | 109.0° | 109.6° |
| CG3 | CG2 | H29 | 108.5° | 109.5° |
| OG | CG | CG4 | 112.7° | 109.4° |
| OG | CG | CG5 | 103.4° | 109.5° |
| OG | CG | H21 | 110.3° | 109.5° |
| OG4 | CG3 | CG4 | 109.2° | 109.5° |
| OG4 | CG3 | H27 | 110.1° | 109.5° |
| CG3 | OG4 | H28 | 109.5° | 114.0° |
| CG3 | CG4 | CG | 110.6° | 109.2° |
| CG3 | CG4 | OG5 | 109.8° | 109.5° |
| CG3 | CG4 | H25 | 108.1° | 109.6° |
| CG4 | CG3 | H27 | 108.8° | 109.5° |
| CG4 | CG | CG5 | 111.5° | 109.5° |
| CG | CG4 | OG5 | 110.9° | 109.5° |
| CG4 | CG | H21 | 109.2° | 109.5° |
| CG | CG4 | H25 | 108.0° | 109.6° |
| CG | CG5 | OG6 | 103.4° | 109.5° |
| CG5 | CG | H21 | 109.5° | 109.5° |
| CG | CG5 | H22 | 111.0° | 109.5° |
| CG | CG5 | H23 | 111.0° | 109.5° |
| OG6 | CG5 | H22 | 111.0° | 109.4° |
| OG6 | CG5 | H23 | 111.0° | 109.4° |
| CG5 | OG6 | H24 | 109.5° | 114.0° |
| OG5 | CG4 | H25 | 109.3° | 109.5° |
| CG4 | OG5 | H26 | 109.5° | 114.0° |
| H1 | C25 | H2 | 109.5° | 109.5° |
| H1 | C25 | H3 | 109.5° | 109.5° |
| H2 | C25 | H3 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H18 | C | H19 | 109.4° | 109.5° |
| H22 | CG5 | H23 | 109.4° | 109.5° |
| H35 | C4 | H36 | 109.5° | 109.5° |
| H37 | C5 | H38 | 109.5° | 109.5° |
| H39 | C6 | H40 | 109.5° | 109.5° |
| H46 | C8 | H47 | 109.5° | 109.5° |
| H48 | C9 | H49 | 109.5° | 109.5° |
| H50 | C10 | H51 | 109.5° | 109.5° |
| H52 | C11 | H53 | 109.5° | 109.4° |
| H54 | C12 | H55 | 109.5° | 109.5° |
| H54 | C12 | H56 | 109.4° | 109.5° |
| H55 | C12 | H56 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H52 | 119.8° | 120.1° |
| C12 | C11 | C10 | H53 | 119.8° | 120.0° |
| C12 | C11 | C10 | C9 | 172.1° | 180.0° |
| C12 | C11 | C10 | H50 | 53.0° | 60.0° |
| C12 | C11 | C10 | H51 | 68.8° | 60.0° |
| C12 | C11 | H52 | H53 | 120.5° | 120.0° |
| C11 | C12 | H54 | H55 | 120.0° | 120.0° |
| C11 | C12 | H54 | H56 | 120.0° | 120.0° |
| C11 | C12 | H55 | H56 | 120.0° | 120.0° |
| C11 | C10 | C9 | H50 | 119.1° | 120.0° |
| C11 | C10 | C9 | H51 | 119.1° | 120.0° |
| C11 | C10 | C9 | C8 | 83.9° | 180.0° |
| C11 | C10 | C9 | H48 | 155.8° | 60.0° |
| C11 | C10 | C9 | H49 | 36.4° | 60.0° |
| C11 | C10 | H50 | H51 | 122.6° | 120.0° |
| C10 | C11 | H52 | H53 | 120.5° | 120.0° |
| C10 | C11 | C12 | H54 | 180.0° | 60.0° |
| C10 | C11 | C12 | H55 | 60.0° | 60.0° |
| C10 | C11 | C12 | H56 | 60.0° | 180.0° |
| C10 | C9 | C8 | H48 | 120.3° | 120.0° |
| C10 | C9 | C8 | H49 | 120.3° | 120.0° |
| C10 | C9 | C8 | C15 | 90.2° | 180.0° |
| C10 | C9 | C8 | H46 | 149.3° | 60.0° |
| C10 | C9 | C8 | H47 | 30.3° | 60.0° |
| C10 | C9 | H48 | H49 | 119.1° | 120.0° |
| C9 | C10 | H50 | H51 | 122.6° | 120.0° |
| C9 | C10 | C11 | H52 | 68.1° | 59.9° |
| C9 | C10 | C11 | H53 | 52.3° | 59.9° |
| C9 | C8 | C15 | H46 | 120.5° | 119.9° |
| C9 | C8 | C15 | H47 | 120.5° | 120.0° |
| C9 | C8 | C15 | C16 | 115.8° | 90.0° |
| C9 | C8 | C15 | C14 | 68.5° | 89.7° |
| C9 | C8 | H46 | H47 | 118.5° | 120.0° |
| C8 | C9 | H48 | H49 | 119.1° | 120.0° |
| C8 | C9 | C10 | H50 | 35.2° | 60.0° |
| C8 | C9 | C10 | H51 | 157.0° | 60.0° |
| C8 | C15 | C16 | C14 | 175.8° | 179.7° |
| C8 | C15 | C16 | C17 | 177.8° | 180.0° |
| C8 | C15 | C14 | C13 | 177.7° | 180.0° |
| C8 | C15 | C16 | H43 | 2.2° | 0.0° |
| C8 | C15 | C14 | H45 | 2.3° | 0.0° |
| C15 | C8 | H46 | H47 | 118.5° | 120.0° |
| C15 | C8 | C9 | H48 | 30.1° | 60.0° |
| C15 | C8 | C9 | H49 | 149.5° | 60.0° |
| C15 | C16 | C17 | H43 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 2.0° | 0.3° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H42 | 179.6° | 180.0° |
| C16 | C15 | C14 | H45 | 178.0° | 179.7° |
| C16 | C15 | C8 | H46 | 123.7° | 150.0° |
| C16 | C15 | C8 | H47 | 4.7° | 30.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.3° |
| C15 | C14 | C13 | H45 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C14 | C15 | C16 | H43 | 177.9° | 179.8° |
| C15 | C14 | C13 | H44 | 179.5° | 180.0° |
| C14 | C15 | C8 | H46 | 51.9° | 30.2° |
| C14 | C15 | C8 | H47 | 171.0° | 150.3° |
| C16 | C17 | C18 | H42 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 2.9° | 0.3° |
| C16 | C17 | C18 | N1 | 177.2° | 180.0° |
| C14 | C13 | C18 | C17 | 2.9° | 0.3° |
| C14 | C13 | C18 | H44 | 180.0° | 180.0° |
| C14 | C13 | C18 | N1 | 176.6° | 180.0° |
| C17 | C18 | C13 | N1 | 173.6° | 179.7° |
| C17 | C18 | N1 | C7 | 167.7° | 35.2° |
| C17 | C18 | N1 | H41 | 12.3° | 144.8° |
| C18 | C17 | C16 | H43 | 179.5° | 180.0° |
| C17 | C18 | C13 | H44 | 177.1° | 179.7° |
| C13 | C18 | N1 | C7 | 18.5° | 145.1° |
| C13 | C18 | N1 | H41 | 161.4° | 34.9° |
| C13 | C18 | C17 | H42 | 177.1° | 179.7° |
| C18 | C13 | C14 | H45 | 179.5° | 180.0° |
| C18 | N1 | C7 | H41 | 180.0° | 179.9° |
| C18 | N1 | C7 | O | 8.6° | 4.6° |
| C18 | N1 | C7 | C6 | 171.6° | 175.3° |
| N1 | C18 | C17 | H42 | 2.8° | 0.0° |
| N1 | C18 | C13 | H44 | 3.4° | 0.0° |
| N1 | C7 | O | C6 | 179.9° | 179.9° |
| N1 | C7 | C6 | C5 | 74.8° | 180.0° |
| N1 | C7 | C6 | H39 | 165.2° | 60.0° |
| N1 | C7 | C6 | H40 | 45.1° | 59.9° |
| O | C7 | C6 | C5 | 105.1° | 0.0° |
| O | C7 | C6 | H39 | 14.9° | 120.0° |
| O | C7 | C6 | H40 | 135.0° | 120.0° |
| O | C7 | N1 | H41 | 171.5° | 175.3° |
| C7 | C6 | C5 | H39 | 120.0° | 120.0° |
| C7 | C6 | C5 | H40 | 120.0° | 120.1° |
| C7 | C6 | C5 | C4 | 167.6° | 180.0° |
| C7 | C6 | C5 | H37 | 72.8° | 60.1° |
| C7 | C6 | C5 | H38 | 48.1° | 59.9° |
| C7 | C6 | H39 | H40 | 120.1° | 120.0° |
| C6 | C7 | N1 | H41 | 8.4° | 4.7° |
| C25 | C24 | C23 | H4 | 119.0° | 120.1° |
| C25 | C24 | C23 | H5 | 119.0° | 120.0° |
| C25 | C24 | C23 | C22 | 179.0° | 180.0° |
| C24 | C25 | H1 | H2 | 120.0° | 120.0° |
| C24 | C25 | H1 | H3 | 120.0° | 120.0° |
| C24 | C25 | H2 | H3 | 120.0° | 120.0° |
| C25 | C24 | H4 | H5 | 123.0° | 120.0° |
| C25 | C24 | C23 | H6 | 59.7° | 59.9° |
| C25 | C24 | C23 | H7 | 61.8° | 60.1° |
| C24 | C23 | C22 | H6 | 119.3° | 120.0° |
| C24 | C23 | C22 | H7 | 119.3° | 119.9° |
| C24 | C23 | C22 | C21 | 170.0° | 180.0° |
| C23 | C24 | C25 | H1 | 180.0° | 59.9° |
| C23 | C24 | C25 | H2 | 60.0° | 180.0° |
| C23 | C24 | C25 | H3 | 60.0° | 60.1° |
| C23 | C24 | H4 | H5 | 123.0° | 119.9° |
| C24 | C23 | H6 | H7 | 122.2° | 120.0° |
| C24 | C23 | C22 | H8 | 70.4° | 60.0° |
| C24 | C23 | C22 | H9 | 50.4° | 60.0° |
| C6 | C5 | C4 | H37 | 119.6° | 119.9° |
| C6 | C5 | C4 | H38 | 119.5° | 120.0° |
| C6 | C5 | C4 | C3 | 57.9° | 180.0° |
| C6 | C5 | C4 | H35 | 178.2° | 60.1° |
| C6 | C5 | C4 | H36 | 62.3° | 59.9° |
| C6 | C5 | H37 | H38 | 121.3° | 120.0° |
| C5 | C6 | H39 | H40 | 120.0° | 120.0° |
| C5 | C4 | C3 | H35 | 120.3° | 119.9° |
| C5 | C4 | C3 | H36 | 120.2° | 120.0° |
| C5 | C4 | C3 | O32 | 39.1° | 65.0° |
| C5 | C4 | C3 | C2 | 159.9° | 175.0° |
| C5 | C4 | C3 | H33 | 81.6° | 54.9° |
| C5 | C4 | H35 | H36 | 119.2° | 120.0° |
| C4 | C5 | H37 | H38 | 121.3° | 120.1° |
| C4 | C5 | C6 | H39 | 47.6° | 60.0° |
| C4 | C5 | C6 | H40 | 72.4° | 59.9° |
| C23 | C22 | C21 | H8 | 119.6° | 120.1° |
| C23 | C22 | C21 | H9 | 119.5° | 120.0° |
| C23 | C22 | C21 | C20 | 173.9° | 180.0° |
| C22 | C23 | C24 | H4 | 62.0° | 59.9° |
| C22 | C23 | C24 | H5 | 60.0° | 60.0° |
| C22 | C23 | H6 | H7 | 122.1° | 120.0° |
| C23 | C22 | H8 | H9 | 121.3° | 120.0° |
| C23 | C22 | C21 | H10 | 55.0° | 59.9° |
| C23 | C22 | C21 | H11 | 67.2° | 60.0° |
| C22 | C21 | C20 | H10 | 119.0° | 120.0° |
| C22 | C21 | C20 | H11 | 118.9° | 120.0° |
| C22 | C21 | C20 | C19 | 177.7° | 179.9° |
| C21 | C22 | C23 | H6 | 50.7° | 60.0° |
| C21 | C22 | C23 | H7 | 70.7° | 60.0° |
| C21 | C22 | H8 | H9 | 121.3° | 119.9° |
| C22 | C21 | H10 | H11 | 123.0° | 119.9° |
| C22 | C21 | C20 | H12 | 62.3° | 60.0° |
| C22 | C21 | C20 | H13 | 57.6° | 60.0° |
| C4 | C3 | O32 | C2 | 122.7° | 120.0° |
| C4 | C3 | O32 | H33 | 120.0° | 119.9° |
| C4 | C3 | C2 | H33 | 118.6° | 120.0° |
| C4 | C3 | C2 | O1 | 69.9° | 60.0° |
| C4 | C3 | C2 | C1 | 51.9° | 180.0° |
| C4 | C3 | C2 | H31 | 171.4° | 60.0° |
| C4 | C3 | O32 | H34 | 180.0° | 60.0° |
| C3 | C4 | H35 | H36 | 119.2° | 120.0° |
| C3 | C4 | C5 | H37 | 61.6° | 60.1° |
| C3 | C4 | C5 | H38 | 177.5° | 60.0° |
| O32 | C3 | C2 | H33 | 118.1° | 120.0° |
| O32 | C3 | C2 | O1 | 53.4° | 180.0° |
| O32 | C3 | C2 | C1 | 175.2° | 60.0° |
| O32 | C3 | C2 | H31 | 65.3° | 60.0° |
| O32 | C3 | C4 | H35 | 81.1° | 175.0° |
| O32 | C3 | C4 | H36 | 159.4° | 55.0° |
| C3 | C2 | O1 | C1 | 124.3° | 120.0° |
| C3 | C2 | O1 | H31 | 117.8° | 120.0° |
| C3 | C2 | C1 | H31 | 119.6° | 120.0° |
| C3 | C2 | C1 | N | 44.8° | 65.4° |
| C3 | C2 | C1 | C | 166.5° | 174.5° |
| C3 | C2 | C1 | H17 | 74.2° | 54.5° |
| C3 | C2 | O1 | H32 | 180.0° | 64.9° |
| C2 | C3 | O32 | H34 | 57.3° | 60.0° |
| C2 | C3 | C4 | H35 | 39.6° | 55.0° |
| C2 | C3 | C4 | H36 | 79.9° | 65.0° |
| C21 | C20 | C19 | H12 | 120.0° | 119.9° |
| C21 | C20 | C19 | H13 | 120.0° | 120.1° |
| C21 | C20 | C19 | C30 | 134.3° | 180.0° |
| C20 | C21 | C22 | H8 | 66.5° | 60.0° |
| C20 | C21 | C22 | H9 | 54.4° | 60.0° |
| C20 | C21 | H10 | H11 | 123.1° | 120.1° |
| C21 | C20 | H12 | H13 | 119.8° | 120.0° |
| C21 | C20 | C19 | H14 | 14.8° | 60.0° |
| C21 | C20 | C19 | H15 | 106.3° | 59.9° |
| C20 | C19 | C30 | O2 | 97.0° | 0.0° |
| C20 | C19 | C30 | N | 78.5° | 180.0° |
| C20 | C19 | C30 | H14 | 119.4° | 120.0° |
| C20 | C19 | C30 | H15 | 119.4° | 120.1° |
| C19 | C20 | C21 | H10 | 58.7° | 60.0° |
| C19 | C20 | C21 | H11 | 63.4° | 60.0° |
| C19 | C20 | H12 | H13 | 119.9° | 120.0° |
| C20 | C19 | H14 | H15 | 121.6° | 120.0° |
| O1 | C2 | C1 | H31 | 118.9° | 120.0° |
| O1 | C2 | C1 | N | 166.3° | 174.6° |
| O1 | C2 | C1 | C | 72.1° | 54.5° |
| O1 | C2 | C1 | H17 | 47.3° | 65.5° |
| O1 | C2 | C3 | H33 | 171.5° | 60.0° |
| C2 | C1 | N | C | 126.0° | 120.1° |
| C2 | C1 | N | H17 | 118.6° | 120.0° |
| C2 | C1 | C | H17 | 119.2° | 120.0° |
| C2 | C1 | N | C30 | 149.8° | 155.0° |
| C2 | C1 | C | OC1 | 30.7° | 55.6° |
| C2 | C1 | N | H16 | 30.2° | 25.1° |
| C2 | C1 | C | H18 | 89.2° | 64.3° |
| C2 | C1 | C | H19 | 150.7° | 175.6° |
| C1 | C2 | O1 | H32 | 55.7° | 55.1° |
| C1 | C2 | C3 | H33 | 66.7° | 60.0° |
| O2 | C30 | N | C1 | 4.2° | 0.0° |
| O2 | C30 | N | C19 | 175.3° | 180.0° |
| O2 | C30 | C19 | H14 | 22.4° | 120.0° |
| O2 | C30 | C19 | H15 | 143.5° | 120.1° |
| O2 | C30 | N | H16 | 175.8° | 180.0° |
| N | C1 | C | H17 | 115.7° | 119.9° |
| C1 | N | C30 | H16 | 180.0° | 179.9° |
| C1 | N | C30 | C19 | 179.5° | 180.0° |
| N | C1 | C | OC1 | 94.4° | 64.4° |
| N | C1 | C | H18 | 145.6° | 175.6° |
| N | C1 | C | H19 | 25.5° | 55.5° |
| N | C1 | C2 | H31 | 74.9° | 54.6° |
| C | C1 | N | C30 | 84.2° | 84.9° |
| C1 | C | OC1 | H18 | 119.9° | 120.0° |
| C1 | C | OC1 | H19 | 120.0° | 120.0° |
| C1 | C | OC1 | CG1 | 179.6° | 180.0° |
| C | C1 | N | H16 | 95.8° | 95.0° |
| C1 | C | H18 | H19 | 120.2° | 120.1° |
| C | C1 | C2 | H31 | 46.8° | 65.5° |
| N | C30 | C19 | H14 | 162.1° | 60.0° |
| N | C30 | C19 | H15 | 41.0° | 60.0° |
| C30 | N | C1 | H17 | 31.2° | 35.0° |
| C30 | C19 | C20 | H12 | 105.7° | 60.0° |
| C30 | C19 | C20 | H13 | 14.3° | 59.9° |
| C30 | C19 | H14 | H15 | 121.6° | 120.0° |
| C19 | C30 | N | H16 | 0.5° | 0.0° |
| C | OC1 | CG1 | CG2 | 161.2° | 170.0° |
| C | OC1 | CG1 | OG | 37.7° | 70.0° |
| OC1 | C | C1 | H17 | 149.9° | 175.6° |
| OC1 | C | H18 | H19 | 120.2° | 120.0° |
| C | OC1 | CG1 | H20 | 82.3° | 50.0° |
| OC1 | CG1 | CG2 | OG3 | 51.0° | 57.5° |
| OC1 | CG1 | CG2 | OG | 126.8° | 120.0° |
| OC1 | CG1 | CG2 | H20 | 117.0° | 120.0° |
| OC1 | CG1 | OG | H20 | 119.9° | 120.0° |
| OC1 | CG1 | CG2 | CG3 | 70.2° | 62.4° |
| OC1 | CG1 | OG | CG | 70.8° | 58.9° |
| CG1 | OC1 | C | H18 | 59.7° | 60.0° |
| CG1 | OC1 | C | H19 | 60.4° | 60.0° |
| OC1 | CG1 | CG2 | H29 | 171.0° | 177.7° |
| OG3 | CG2 | CG1 | CG3 | 121.2° | 120.0° |
| OG3 | CG2 | CG1 | H29 | 120.0° | 120.2° |
| OG3 | CG2 | CG1 | OG | 177.8° | 177.5° |
| OG3 | CG2 | CG3 | H29 | 119.5° | 120.2° |
| OG3 | CG2 | CG3 | OG4 | 59.7° | 63.2° |
| OG3 | CG2 | CG3 | CG4 | 179.8° | 176.9° |
| OG3 | CG2 | CG1 | H20 | 66.0° | 62.4° |
| OG3 | CG2 | CG3 | H27 | 60.4° | 57.0° |
| CG2 | CG1 | OG | H20 | 115.5° | 120.0° |
| CG1 | CG2 | CG3 | H29 | 118.7° | 119.9° |
| CG2 | CG1 | OG | CG | 53.8° | 61.1° |
| CG1 | CG2 | CG3 | OG4 | 178.5° | 176.8° |
| CG1 | CG2 | CG3 | CG4 | 58.4° | 56.9° |
| CG1 | CG2 | CG3 | H27 | 61.4° | 63.0° |
| CG1 | CG2 | OG3 | H30 | 180.0° | 60.0° |
| OG | CG1 | CG2 | CG3 | 56.6° | 57.6° |
| CG1 | OG | CG | CG4 | 50.0° | 61.1° |
| CG1 | OG | CG | CG5 | 170.5° | 178.9° |
| CG1 | OG | CG | H21 | 72.4° | 58.9° |
| OG | CG1 | CG2 | H29 | 62.2° | 62.3° |
| CG2 | CG3 | OG4 | CG4 | 121.3° | 119.6° |
| CG2 | CG3 | OG4 | H27 | 119.3° | 120.3° |
| CG2 | CG3 | CG4 | H27 | 119.9° | 120.0° |
| CG2 | CG3 | CG4 | CG | 52.5° | 56.9° |
| CG2 | CG3 | CG4 | OG5 | 70.3° | 62.9° |
| CG3 | CG2 | CG1 | H20 | 172.8° | 177.6° |
| CG2 | CG3 | CG4 | H25 | 170.5° | 176.9° |
| CG2 | CG3 | OG4 | H28 | 180.0° | 60.5° |
| CG3 | CG2 | OG3 | H30 | 58.0° | 179.7° |
| OG | CG | CG4 | CG3 | 46.7° | 57.6° |
| OG | CG | CG4 | CG5 | 115.8° | 120.0° |
| OG | CG | CG4 | H21 | 123.0° | 120.0° |
| OG | CG | CG5 | H21 | 117.6° | 120.0° |
| OG | CG | CG5 | OG6 | 78.5° | 65.0° |
| OG | CG | CG4 | OG5 | 75.4° | 62.3° |
| CG | OG | CG1 | H20 | 169.3° | 178.8° |
| OG | CG | CG5 | H22 | 162.4° | 175.0° |
| OG | CG | CG5 | H23 | 40.5° | 55.0° |
| OG | CG | CG4 | H25 | 164.8° | 177.6° |
| OG4 | CG3 | CG4 | H27 | 120.2° | 120.1° |
| OG4 | CG3 | CG4 | CG | 172.4° | 176.8° |
| OG4 | CG3 | CG4 | OG5 | 49.6° | 56.9° |
| OG4 | CG3 | CG4 | H25 | 69.6° | 63.2° |
| OG4 | CG3 | CG2 | H29 | 59.9° | 56.9° |
| CG3 | CG4 | CG | OG5 | 122.2° | 119.9° |
| CG3 | CG4 | CG | H25 | 118.1° | 120.0° |
| CG3 | CG4 | CG | CG5 | 162.5° | 177.5° |
| CG3 | CG4 | OG5 | H25 | 118.4° | 120.2° |
| CG3 | CG4 | CG | H21 | 76.3° | 62.4° |
| CG3 | CG4 | OG5 | H26 | 180.0° | 60.3° |
| CG4 | CG3 | OG4 | H28 | 58.6° | 179.9° |
| CG4 | CG3 | CG2 | H29 | 60.3° | 62.9° |
| CG4 | CG | CG5 | H21 | 121.0° | 120.0° |
| CG4 | CG | CG5 | OG6 | 160.1° | 175.1° |
| CG | CG4 | OG5 | H25 | 119.0° | 120.2° |
| CG4 | CG | CG5 | H22 | 41.1° | 55.1° |
| CG4 | CG | CG5 | H23 | 80.9° | 65.0° |
| CG | CG4 | OG5 | H26 | 57.4° | 180.0° |
| CG | CG4 | CG3 | H27 | 67.4° | 63.0° |
| CG | CG5 | OG6 | H22 | 119.0° | 120.0° |
| CG | CG5 | OG6 | H23 | 119.1° | 120.0° |
| CG5 | CG | CG4 | OG5 | 40.4° | 57.7° |
| CG | CG5 | H22 | H23 | 122.8° | 120.1° |
| CG | CG5 | OG6 | H24 | 180.0° | 180.0° |
| CG5 | CG | CG4 | H25 | 79.4° | 62.4° |
| OG6 | CG5 | CG | H21 | 39.1° | 55.0° |
| OG6 | CG5 | H22 | H23 | 122.8° | 120.0° |
| OG5 | CG4 | CG | H21 | 161.6° | 177.7° |
| OG5 | CG4 | CG3 | H27 | 169.8° | 177.1° |
| H1 | C25 | H2 | H3 | 120.0° | 120.0° |
| H1 | C25 | C24 | H4 | 61.0° | 180.0° |
| H1 | C25 | C24 | H5 | 61.0° | 60.0° |
| H2 | C25 | C24 | H4 | 59.0° | 60.0° |
| H2 | C25 | C24 | H5 | 179.0° | 60.1° |
| H3 | C25 | C24 | H4 | 179.0° | 60.0° |
| H3 | C25 | C24 | H5 | 59.0° | 180.0° |
| H4 | C24 | C23 | H6 | 178.7° | 180.0° |
| H4 | C24 | C23 | H7 | 57.2° | 60.0° |
| H5 | C24 | C23 | H6 | 59.3° | 60.0° |
| H5 | C24 | C23 | H7 | 179.3° | 180.0° |
| H6 | C23 | C22 | H8 | 170.3° | 180.0° |
| H6 | C23 | C22 | H9 | 68.8° | 60.0° |
| H7 | C23 | C22 | H8 | 48.8° | 60.0° |
| H7 | C23 | C22 | H9 | 169.7° | 180.0° |
| H8 | C22 | C21 | H10 | 174.5° | NaN° |
| H8 | C22 | C21 | H11 | 52.4° | 60.1° |
| H9 | C22 | C21 | H10 | 64.6° | 60.1° |
| H9 | C22 | C21 | H11 | 173.3° | 180.0° |
| H10 | C21 | C20 | H12 | 178.8° | 180.0° |
| H10 | C21 | C20 | H13 | 61.3° | 60.0° |
| H11 | C21 | C20 | H12 | 56.6° | 60.0° |
| H11 | C21 | C20 | H13 | 176.5° | 180.0° |
| H12 | C20 | C19 | H14 | 134.9° | 180.0° |
| H12 | C20 | C19 | H15 | 13.8° | 60.0° |
| H13 | C20 | C19 | H14 | 105.2° | 60.1° |
| H13 | C20 | C19 | H15 | 133.7° | 180.0° |
| H16 | N | C1 | H17 | 148.8° | 145.0° |
| H17 | C1 | C | H18 | 29.9° | 55.7° |
| H17 | C1 | C | H19 | 90.2° | 64.4° |
| H17 | C1 | C2 | H31 | 166.2° | 174.5° |
| H20 | CG1 | CG2 | H29 | 54.0° | 57.7° |
| H21 | CG | CG5 | H22 | 79.9° | 64.9° |
| H21 | CG | CG5 | H23 | 158.1° | 175.0° |
| H21 | CG | CG4 | H25 | 41.8° | 57.6° |
| H22 | CG5 | OG6 | H24 | 61.0° | 60.0° |
| H23 | CG5 | OG6 | H24 | 61.0° | 60.0° |
| H25 | CG4 | OG5 | H26 | 61.6° | 59.9° |
| H25 | CG4 | CG3 | H27 | 50.6° | 57.0° |
| H27 | CG3 | OG4 | H28 | 60.7° | 59.8° |
| H27 | CG3 | CG2 | H29 | 179.9° | 177.2° |
| H29 | CG2 | OG3 | H30 | 60.8° | 60.2° |
| H31 | C2 | O1 | H32 | 62.2° | 175.1° |
| H31 | C2 | C3 | H33 | 52.8° | 180.0° |
| H33 | C3 | O32 | H34 | 60.0° | 180.0° |
| H33 | C3 | C4 | H35 | 158.2° | 65.0° |
| H33 | C3 | C4 | H36 | 38.7° | 175.0° |
| H35 | C4 | C5 | H37 | 58.7° | 180.0° |
| H35 | C4 | C5 | H38 | 62.3° | 60.0° |
| H36 | C4 | C5 | H37 | 178.1° | 60.0° |
| H36 | C4 | C5 | H38 | 57.2° | 180.0° |
| H37 | C5 | C6 | H39 | 167.2° | 180.0° |
| H37 | C5 | C6 | H40 | 47.1° | 60.0° |
| H38 | C5 | C6 | H39 | 71.9° | 60.0° |
| H38 | C5 | C6 | H40 | 168.1° | NaN° |
| H42 | C17 | C16 | H43 | 0.4° | 0.0° |
| H44 | C13 | C14 | H45 | 0.5° | 0.0° |
| H46 | C8 | C9 | H48 | 90.4° | 180.0° |
| H46 | C8 | C9 | H49 | 29.0° | 60.0° |
| H47 | C8 | C9 | H48 | 150.6° | 60.0° |
| H47 | C8 | C9 | H49 | 90.1° | 180.0° |
| H48 | C9 | C10 | H50 | 85.1° | 180.0° |
| H48 | C9 | C10 | H51 | 36.7° | 60.0° |
| H49 | C9 | C10 | H50 | 155.5° | 60.0° |
| H49 | C9 | C10 | H51 | 82.7° | 180.0° |
| H50 | C10 | C11 | H52 | 172.8° | 179.9° |
| H50 | C10 | C11 | H53 | 66.8° | 60.1° |
| H51 | C10 | C11 | H52 | 51.0° | 60.0° |
| H51 | C10 | C11 | H53 | 171.4° | 179.9° |
| H52 | C11 | C12 | H54 | 60.2° | 179.9° |
| H52 | C11 | C12 | H55 | 59.8° | 60.0° |
| H52 | C11 | C12 | H56 | 179.8° | 59.9° |
| H53 | C11 | C12 | H54 | 60.2° | 60.0° |
| H53 | C11 | C12 | H55 | 179.8° | 179.9° |
| H53 | C11 | C12 | H56 | 59.8° | 60.0° |
| H54 | C12 | H55 | H56 | 120.0° | 120.0° |
