3HF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | N37 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.48Å | 1.39Å | Aromatic |
| C15 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.47Å | 1.49Å | |
| C26 | C17 | sing | 1.51Å | 1.52Å | |
| C18 | C27 | sing | 1.51Å | 1.52Å | |
| C19 | N37 | sing | 1.38Å | 1.36Å | Aromatic |
| O44 | C20 | sing | 1.36Å | 1.34Å | |
| O41 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | N38 | sing | 1.35Å | 1.35Å | |
| N37 | C22 | sing | 1.35Å | 1.34Å | |
| C22 | N40 | sing | 1.35Å | 1.35Å | |
| C22 | O42 | doub | 1.21Å | 1.23Å | |
| C28 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C29 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | O44 | sing | 1.43Å | 1.45Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C35 | C26 | sing | 1.53Å | 1.55Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | N39 | sing | 1.47Å | 1.51Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C32 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | N40 | sing | 1.47Å | 1.47Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| N40 | C33 | sing | 1.47Å | 1.47Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| N39 | C34 | sing | 1.47Å | 1.49Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | N38 | sing | 1.46Å | 1.46Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| O43 | C36 | sing | 1.43Å | 1.43Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| N38 | HN38 | sing | 0.97Å | 1.00Å | |
| N39 | HN39 | sing | 1.01Å | 1.00Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 119.7° | 120.0° |
| C3 | C1 | H1 | 120.1° | 120.0° |
| C1 | C3 | C8 | 120.6° | 120.0° |
| C1 | C3 | H3 | 119.7° | 120.0° |
| C4 | C1 | H1 | 120.2° | 120.0° |
| C1 | C4 | C9 | 119.5° | 120.1° |
| C1 | C4 | H4 | 120.3° | 120.0° |
| C7 | C2 | C5 | 120.0° | 120.3° |
| C7 | C2 | H2 | 120.0° | 119.8° |
| C2 | C7 | C15 | 119.9° | 119.6° |
| C2 | C7 | H7 | 120.0° | 120.2° |
| C5 | C2 | H2 | 120.0° | 119.9° |
| C2 | C5 | C11 | 120.4° | 120.6° |
| C2 | C5 | H5 | 119.8° | 119.7° |
| C8 | C3 | H3 | 119.7° | 119.9° |
| C3 | C8 | C17 | 120.0° | 120.0° |
| C3 | C8 | H8 | 120.0° | 120.0° |
| C9 | C4 | H4 | 120.2° | 120.0° |
| C4 | C9 | C17 | 121.1° | 119.9° |
| C4 | C9 | H9 | 119.4° | 120.0° |
| C11 | C5 | H5 | 119.8° | 119.7° |
| C5 | C11 | C19 | 119.3° | 120.0° |
| C5 | C11 | H11 | 120.3° | 120.0° |
| C12 | C6 | C10 | 120.2° | 120.1° |
| C12 | C6 | H6 | 119.9° | 120.0° |
| C6 | C12 | C20 | 120.3° | 119.9° |
| C6 | C12 | H12 | 119.8° | 120.0° |
| C10 | C6 | H6 | 119.9° | 120.0° |
| C6 | C10 | C18 | 119.6° | 120.1° |
| C6 | C10 | H10 | 120.2° | 120.0° |
| C15 | C7 | H7 | 120.0° | 120.2° |
| C7 | C15 | C16 | 133.3° | 133.9° |
| C7 | C15 | C19 | 119.9° | 120.1° |
| C17 | C8 | H8 | 120.0° | 120.0° |
| C8 | C17 | C9 | 119.1° | 120.0° |
| C8 | C17 | C26 | 121.4° | 120.0° |
| C17 | C9 | H9 | 119.4° | 120.1° |
| C9 | C17 | C26 | 119.5° | 120.0° |
| C18 | C10 | H10 | 120.2° | 119.9° |
| C10 | C18 | C13 | 119.7° | 120.0° |
| C10 | C18 | C27 | 121.3° | 120.0° |
| C19 | C11 | H11 | 120.4° | 120.0° |
| C11 | C19 | C15 | 120.5° | 119.4° |
| C11 | C19 | N37 | 130.7° | 133.2° |
| C20 | C12 | H12 | 119.8° | 120.0° |
| C12 | C20 | C13 | 119.0° | 119.9° |
| C12 | C20 | O44 | 123.6° | 120.1° |
| C20 | C13 | C18 | 121.2° | 119.9° |
| C20 | C13 | H13 | 119.4° | 120.1° |
| C13 | C20 | O44 | 117.4° | 120.0° |
| C18 | C13 | H13 | 119.4° | 120.0° |
| C13 | C18 | C27 | 119.0° | 120.0° |
| C16 | C14 | N37 | 109.3° | 109.7° |
| C16 | C14 | H14 | 125.3° | 125.1° |
| C14 | C16 | C15 | 106.9° | 106.6° |
| C14 | C16 | C21 | 122.7° | 126.7° |
| N37 | C14 | H14 | 125.4° | 125.1° |
| C14 | N37 | C19 | 108.1° | 110.2° |
| C14 | N37 | C22 | 127.4° | 124.9° |
| C16 | C15 | C19 | 106.8° | 106.1° |
| C15 | C16 | C21 | 130.3° | 126.7° |
| C15 | C19 | N37 | 108.8° | 107.4° |
| C16 | C21 | O41 | 121.5° | 120.0° |
| C16 | C21 | N38 | 116.6° | 120.0° |
| C17 | C26 | C35 | 116.4° | 109.4° |
| C17 | C26 | H26 | 107.2° | 109.5° |
| C17 | C26 | H26A | 107.2° | 109.4° |
| C18 | C27 | N39 | 112.6° | 109.5° |
| C18 | C27 | H27 | 108.4° | 109.5° |
| C18 | C27 | H27A | 108.4° | 109.5° |
| C19 | N37 | C22 | 124.4° | 124.9° |
| C20 | O44 | C25 | 120.8° | 117.0° |
| O41 | C21 | N38 | 121.9° | 120.0° |
| C21 | N38 | C35 | 124.6° | 120.0° |
| C21 | N38 | HN38 | 117.7° | 120.0° |
| N37 | C22 | N40 | 119.2° | 120.0° |
| N37 | C22 | O42 | 111.7° | 120.0° |
| N40 | C22 | O42 | 123.5° | 120.0° |
| C22 | N40 | C32 | 127.3° | 120.0° |
| C22 | N40 | C33 | 115.8° | 120.0° |
| C28 | C23 | H23 | 109.5° | 109.5° |
| C28 | C23 | H23A | 109.5° | 109.5° |
| C28 | C23 | H23B | 109.5° | 109.5° |
| C23 | C28 | C30 | 111.9° | 109.4° |
| C23 | C28 | H28 | 108.7° | 109.5° |
| C23 | C28 | H28A | 108.7° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| C29 | C24 | H24 | 109.5° | 109.4° |
| C29 | C24 | H24A | 109.5° | 109.5° |
| C29 | C24 | H24B | 109.5° | 109.4° |
| C24 | C29 | C31 | 111.1° | 109.5° |
| C24 | C29 | H29 | 108.9° | 109.5° |
| C24 | C29 | H29A | 108.9° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| O44 | C25 | H25 | 109.5° | 109.5° |
| O44 | C25 | H25A | 109.5° | 109.4° |
| O44 | C25 | H25B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| C35 | C26 | H26 | 107.2° | 109.5° |
| C35 | C26 | H26A | 107.2° | 109.5° |
| C26 | C35 | C36 | 115.9° | 109.5° |
| C26 | C35 | N38 | 105.6° | 109.5° |
| C26 | C35 | H35 | 110.4° | 109.5° |
| H26 | C26 | H26A | 111.6° | 109.5° |
| N39 | C27 | H27 | 108.5° | 109.4° |
| N39 | C27 | H27A | 108.4° | 109.5° |
| C27 | N39 | C34 | 111.8° | 111.0° |
| C27 | N39 | HN39 | 108.7° | 111.0° |
| H27 | C27 | H27A | 110.5° | 109.4° |
| C30 | C28 | H28 | 108.7° | 109.5° |
| C30 | C28 | H28A | 108.7° | 109.5° |
| C28 | C30 | C32 | 112.6° | 109.4° |
| C28 | C30 | H30 | 108.5° | 109.5° |
| C28 | C30 | H30A | 108.5° | 109.5° |
| H28 | C28 | H28A | 110.2° | 109.5° |
| C31 | C29 | H29 | 108.9° | 109.5° |
| C31 | C29 | H29A | 108.9° | 109.5° |
| C29 | C31 | C33 | 112.2° | 109.5° |
| C29 | C31 | H31 | 108.6° | 109.5° |
| C29 | C31 | H31A | 108.6° | 109.5° |
| H29 | C29 | H29A | 110.0° | 109.4° |
| C32 | C30 | H30 | 108.4° | 109.5° |
| C32 | C30 | H30A | 108.5° | 109.4° |
| C30 | C32 | N40 | 114.0° | 109.5° |
| C30 | C32 | H32 | 108.0° | 109.5° |
| C30 | C32 | H32A | 108.0° | 109.5° |
| H30 | C30 | H30A | 110.4° | 109.5° |
| C33 | C31 | H31 | 108.6° | 109.4° |
| C33 | C31 | H31A | 108.6° | 109.5° |
| C31 | C33 | N40 | 114.6° | 109.5° |
| C31 | C33 | H33 | 107.8° | 109.5° |
| C31 | C33 | H33A | 107.8° | 109.5° |
| H31 | C31 | H31A | 110.3° | 109.5° |
| N40 | C32 | H32 | 108.0° | 109.5° |
| N40 | C32 | H32A | 108.0° | 109.4° |
| C32 | N40 | C33 | 113.9° | 120.0° |
| H32 | C32 | H32A | 110.9° | 109.5° |
| N40 | C33 | H33 | 107.8° | 109.4° |
| N40 | C33 | H33A | 107.8° | 109.5° |
| H33 | C33 | H33A | 111.1° | 109.5° |
| N39 | C34 | C36 | 113.0° | 109.5° |
| N39 | C34 | H34 | 108.3° | 109.4° |
| N39 | C34 | H34A | 108.3° | 109.5° |
| C34 | N39 | HN39 | 108.7° | 111.0° |
| C36 | C34 | H34 | 108.3° | 109.5° |
| C36 | C34 | H34A | 108.3° | 109.5° |
| C34 | C36 | C35 | 112.3° | 109.5° |
| C34 | C36 | O43 | 108.7° | 109.5° |
| C34 | C36 | H36 | 107.5° | 109.5° |
| H34 | C34 | H34A | 110.6° | 109.4° |
| C36 | C35 | N38 | 115.9° | 109.5° |
| C36 | C35 | H35 | 98.6° | 109.4° |
| C35 | C36 | O43 | 107.3° | 109.5° |
| C35 | C36 | H36 | 108.8° | 109.5° |
| N38 | C35 | H35 | 110.3° | 109.5° |
| C35 | N38 | HN38 | 117.7° | 120.0° |
| O43 | C36 | H36 | 112.4° | 109.4° |
| C36 | O43 | HO43 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C3 | C8 | H3 | 180.0° | 180.0° |
| C3 | C1 | C4 | C9 | 0.3° | 0.3° |
| C3 | C1 | C4 | H4 | 179.7° | 179.7° |
| C1 | C3 | C8 | C17 | 0.5° | 0.0° |
| C1 | C3 | C8 | H8 | 179.5° | 179.9° |
| C4 | C1 | C3 | C8 | 0.2° | 0.0° |
| C4 | C1 | C3 | H3 | 179.8° | 180.0° |
| C1 | C4 | C9 | H4 | 180.0° | 180.0° |
| C1 | C4 | C9 | C17 | 0.3° | 0.5° |
| C1 | C4 | C9 | H9 | 179.7° | 180.0° |
| H1 | C1 | C3 | C8 | 179.8° | 179.7° |
| H1 | C1 | C3 | H3 | 0.2° | 0.3° |
| H1 | C1 | C4 | C9 | 179.7° | 180.0° |
| H1 | C1 | C4 | H4 | 0.3° | 0.0° |
| C7 | C2 | C5 | H2 | 180.0° | 179.8° |
| C7 | C2 | C5 | C11 | 0.1° | 0.3° |
| C7 | C2 | C5 | H5 | 179.9° | 179.8° |
| C2 | C7 | C15 | H7 | 180.0° | 179.9° |
| C2 | C7 | C15 | C16 | 179.3° | 180.0° |
| C2 | C7 | C15 | C19 | 0.1° | 0.6° |
| C2 | C5 | C11 | H5 | 180.0° | 179.9° |
| C5 | C2 | C7 | C15 | 0.1° | 0.0° |
| C5 | C2 | C7 | H7 | 179.9° | 179.9° |
| C2 | C5 | C11 | C19 | 0.1° | 0.1° |
| C2 | C5 | C11 | H11 | 179.9° | 180.0° |
| H2 | C2 | C5 | C11 | 179.9° | 179.9° |
| H2 | C2 | C5 | H5 | 0.1° | 0.0° |
| H2 | C2 | C7 | C15 | 179.9° | 179.7° |
| H2 | C2 | C7 | H7 | 0.1° | 0.2° |
| C3 | C8 | C17 | H8 | 180.0° | 180.0° |
| C3 | C8 | C17 | C9 | 1.0° | 0.3° |
| C3 | C8 | C17 | C26 | 179.8° | 180.0° |
| H3 | C3 | C8 | C17 | 179.6° | 180.0° |
| H3 | C3 | C8 | H8 | 0.4° | 0.0° |
| C4 | C9 | C17 | C8 | 0.9° | 0.5° |
| C4 | C9 | C17 | H9 | 180.0° | 179.5° |
| C4 | C9 | C17 | C26 | 179.8° | 179.8° |
| H4 | C4 | C9 | C17 | 179.7° | 179.5° |
| H4 | C4 | C9 | H9 | 0.3° | 0.0° |
| C5 | C11 | C19 | H11 | 180.0° | 180.0° |
| C5 | C11 | C19 | C15 | 0.2° | 0.5° |
| C5 | C11 | C19 | N37 | 179.5° | 179.5° |
| H5 | C5 | C11 | C19 | 179.9° | 180.0° |
| H5 | C5 | C11 | H11 | 0.1° | 0.1° |
| C12 | C6 | C10 | H6 | 180.0° | 179.8° |
| C12 | C6 | C10 | C18 | 0.3° | 0.3° |
| C12 | C6 | C10 | H10 | 179.7° | 179.8° |
| C6 | C12 | C20 | H12 | 180.0° | 180.0° |
| C6 | C12 | C20 | C13 | 0.3° | 0.5° |
| C6 | C12 | C20 | O44 | 179.7° | 179.9° |
| C6 | C10 | C18 | H10 | 180.0° | 180.0° |
| C10 | C6 | C12 | C20 | 0.0° | 0.0° |
| C10 | C6 | C12 | H12 | 180.0° | 180.0° |
| C6 | C10 | C18 | C13 | 0.2° | 0.0° |
| C6 | C10 | C18 | C27 | 179.2° | 180.0° |
| H6 | C6 | C10 | C18 | 179.7° | 180.0° |
| H6 | C6 | C10 | H10 | 0.3° | 0.0° |
| H6 | C6 | C12 | C20 | 180.0° | 179.8° |
| H6 | C6 | C12 | H12 | 0.0° | 0.2° |
| C7 | C15 | C19 | C11 | 0.2° | 0.8° |
| C7 | C15 | C16 | C14 | 179.7° | 179.9° |
| C7 | C15 | C16 | C19 | 179.3° | 179.4° |
| C7 | C15 | C16 | C21 | 2.5° | 0.0° |
| C7 | C15 | C19 | N37 | 179.7° | 179.9° |
| H7 | C7 | C15 | C16 | 0.7° | 0.1° |
| H7 | C7 | C15 | C19 | 179.9° | 179.5° |
| C8 | C17 | C9 | C26 | 178.9° | 179.7° |
| C8 | C17 | C9 | H9 | 179.1° | 180.0° |
| C8 | C17 | C26 | C35 | 50.8° | 90.0° |
| C8 | C17 | C26 | H26 | 69.2° | 150.0° |
| C8 | C17 | C26 | H26A | 170.8° | 30.0° |
| H8 | C8 | C17 | C9 | 179.0° | 179.7° |
| H8 | C8 | C17 | C26 | 0.2° | 0.0° |
| C9 | C17 | C26 | C35 | 130.3° | 90.3° |
| C9 | C17 | C26 | H26 | 109.7° | 29.7° |
| C9 | C17 | C26 | H26A | 10.3° | 149.7° |
| H9 | C9 | C17 | C26 | 0.2° | 0.3° |
| C10 | C18 | C13 | C20 | 0.2° | 0.5° |
| C10 | C18 | C13 | C27 | 179.0° | 180.0° |
| C10 | C18 | C13 | H13 | 179.8° | 180.0° |
| C10 | C18 | C27 | N39 | 127.3° | 90.0° |
| C10 | C18 | C27 | H27 | 7.2° | 150.0° |
| C10 | C18 | C27 | H27A | 112.7° | 30.0° |
| H10 | C10 | C18 | C13 | 179.9° | 180.0° |
| H10 | C10 | C18 | C27 | 0.9° | 0.0° |
| C11 | C19 | N37 | C14 | 179.9° | 179.3° |
| C11 | C19 | C15 | C16 | 179.6° | 179.6° |
| C11 | C19 | C15 | N37 | 179.5° | 179.2° |
| C11 | C19 | N37 | C22 | 3.2° | 0.6° |
| H11 | C11 | C19 | C15 | 179.8° | 179.5° |
| H11 | C11 | C19 | N37 | 0.5° | 0.5° |
| C12 | C20 | C13 | O44 | 179.4° | 179.6° |
| C12 | C20 | C13 | C18 | 0.5° | 0.8° |
| C12 | C20 | C13 | H13 | 179.5° | 179.7° |
| C12 | C20 | O44 | C25 | 17.1° | 0.0° |
| H12 | C12 | C20 | C13 | 179.7° | 179.5° |
| H12 | C12 | C20 | O44 | 0.3° | 0.0° |
| C20 | C13 | C18 | H13 | 180.0° | 179.5° |
| C20 | C13 | C18 | C27 | 178.8° | 179.5° |
| C13 | C20 | O44 | C25 | 163.6° | 179.5° |
| C18 | C13 | C20 | O44 | 179.9° | 179.7° |
| C13 | C18 | C27 | N39 | 51.8° | 90.0° |
| C13 | C18 | C27 | H27 | 171.8° | 30.0° |
| C13 | C18 | C27 | H27A | 68.2° | 150.0° |
| H13 | C13 | C18 | C27 | 1.2° | 0.0° |
| H13 | C13 | C20 | O44 | 0.1° | 0.2° |
| C16 | C14 | N37 | H14 | 180.0° | 180.0° |
| C14 | C16 | C15 | C21 | 177.2° | 179.9° |
| C14 | C16 | C15 | C19 | 1.0° | 0.5° |
| C16 | C14 | N37 | C19 | 0.2° | 0.1° |
| C14 | C16 | C21 | O41 | 151.8° | 179.9° |
| C14 | C16 | C21 | N38 | 27.1° | 0.1° |
| C16 | C14 | N37 | C22 | 176.6° | 179.9° |
| N37 | C14 | C16 | C15 | 0.8° | 0.4° |
| C14 | N37 | C19 | C15 | 0.5° | 0.2° |
| N37 | C14 | C16 | C21 | 178.3° | 179.6° |
| C14 | N37 | C19 | C22 | 177.0° | 179.8° |
| C14 | N37 | C22 | N40 | 41.7° | 64.2° |
| C14 | N37 | C22 | O42 | 112.9° | 115.7° |
| H14 | C14 | C16 | C15 | 179.2° | 179.7° |
| H14 | C14 | C16 | C21 | 1.7° | 0.4° |
| H14 | C14 | N37 | C19 | 179.8° | 179.9° |
| H14 | C14 | N37 | C22 | 3.3° | 0.1° |
| C16 | C15 | C19 | N37 | 0.9° | 0.4° |
| C15 | C16 | C21 | O41 | 25.0° | 0.0° |
| C15 | C16 | C21 | N38 | 156.1° | 180.0° |
| C19 | C15 | C16 | C21 | 178.3° | 179.5° |
| C15 | C19 | N37 | C22 | 177.4° | 179.6° |
| C16 | C21 | O41 | N38 | 178.8° | 180.0° |
| C16 | C21 | N38 | C35 | 175.7° | 180.0° |
| C16 | C21 | N38 | HN38 | 4.3° | 0.0° |
| C17 | C26 | C35 | H26 | 120.0° | 120.0° |
| C17 | C26 | C35 | H26A | 120.0° | 120.0° |
| C17 | C26 | H26 | H26A | 117.1° | 120.0° |
| C17 | C26 | C35 | C36 | 164.6° | 175.0° |
| C17 | C26 | C35 | N38 | 34.8° | 65.0° |
| C17 | C26 | C35 | H35 | 84.4° | 55.1° |
| C18 | C27 | N39 | H27 | 120.0° | 120.0° |
| C18 | C27 | N39 | H27A | 120.0° | 120.0° |
| C18 | C27 | H27 | H27A | 118.7° | 120.0° |
| C18 | C27 | N39 | C34 | 56.7° | 180.0° |
| C18 | C27 | N39 | HN39 | 176.7° | 56.1° |
| C19 | N37 | C22 | N40 | 141.9° | 116.0° |
| C19 | N37 | C22 | O42 | 63.4° | 64.1° |
| C20 | O44 | C25 | H25 | 180.0° | 180.0° |
| C20 | O44 | C25 | H25A | 60.0° | 60.1° |
| C20 | O44 | C25 | H25B | 60.0° | 59.9° |
| O41 | C21 | N38 | C35 | 3.2° | 0.1° |
| O41 | C21 | N38 | HN38 | 176.8° | 180.0° |
| C21 | N38 | C35 | C26 | 138.6° | 85.0° |
| C21 | N38 | C35 | C36 | 91.6° | 155.0° |
| C21 | N38 | C35 | HN38 | 180.0° | 179.9° |
| C21 | N38 | C35 | H35 | 19.3° | 35.1° |
| N37 | C22 | N40 | O42 | 151.5° | 179.9° |
| N37 | C22 | N40 | C32 | 47.1° | 175.2° |
| N37 | C22 | N40 | C33 | 154.1° | 4.8° |
| C22 | N40 | C32 | C30 | 83.7° | 95.0° |
| C22 | N40 | C33 | C31 | 109.0° | 90.0° |
| C22 | N40 | C32 | C33 | 159.1° | 180.0° |
| C22 | N40 | C32 | H32 | 36.3° | 25.0° |
| C22 | N40 | C32 | H32A | 156.3° | 145.0° |
| C22 | N40 | C33 | H33 | 11.0° | 30.0° |
| C22 | N40 | C33 | H33A | 131.0° | 150.0° |
| O42 | C22 | N40 | C32 | 161.3° | 4.9° |
| O42 | C22 | N40 | C33 | 2.6° | 175.2° |
| C28 | C23 | H23 | H23A | 120.0° | 120.0° |
| C28 | C23 | H23 | H23B | 120.0° | 120.1° |
| C28 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | C28 | C30 | H28 | 120.0° | 120.0° |
| C23 | C28 | C30 | H28A | 120.0° | 120.0° |
| C23 | C28 | H28 | H28A | 119.0° | 120.0° |
| C23 | C28 | C30 | C32 | 161.5° | 180.0° |
| C23 | C28 | C30 | H30 | 41.5° | 60.0° |
| C23 | C28 | C30 | H30A | 78.5° | 60.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H23 | C23 | C28 | C30 | 180.0° | 60.1° |
| H23 | C23 | C28 | H28 | 60.0° | 179.9° |
| H23 | C23 | C28 | H28A | 60.0° | 59.9° |
| H23A | C23 | C28 | C30 | 60.0° | 180.0° |
| H23A | C23 | C28 | H28 | 60.0° | 60.0° |
| H23A | C23 | C28 | H28A | 180.0° | 60.0° |
| H23B | C23 | C28 | C30 | 60.0° | 60.0° |
| H23B | C23 | C28 | H28 | 180.0° | 60.0° |
| H23B | C23 | C28 | H28A | 60.0° | 180.0° |
| C29 | C24 | H24 | H24A | 120.0° | 120.0° |
| C29 | C24 | H24 | H24B | 120.0° | 119.9° |
| C29 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C29 | C31 | H29 | 120.0° | 120.0° |
| C24 | C29 | C31 | H29A | 120.0° | 120.0° |
| C24 | C29 | H29 | H29A | 119.3° | 120.0° |
| C24 | C29 | C31 | C33 | 166.3° | 180.0° |
| C24 | C29 | C31 | H31 | 46.3° | 60.0° |
| C24 | C29 | C31 | H31A | 73.7° | 60.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | C29 | C31 | 180.0° | 59.9° |
| H24 | C24 | C29 | H29 | 60.0° | 180.0° |
| H24 | C24 | C29 | H29A | 60.0° | 60.1° |
| H24A | C24 | C29 | C31 | 60.0° | 180.0° |
| H24A | C24 | C29 | H29 | 60.0° | 60.0° |
| H24A | C24 | C29 | H29A | 180.0° | 60.0° |
| H24B | C24 | C29 | C31 | 60.0° | 60.0° |
| H24B | C24 | C29 | H29 | 180.0° | 60.1° |
| H24B | C24 | C29 | H29A | 60.0° | 180.0° |
| O44 | C25 | H25 | H25A | 120.0° | 119.9° |
| O44 | C25 | H25 | H25B | 120.0° | 120.1° |
| O44 | C25 | H25A | H25B | 120.0° | 120.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| C35 | C26 | H26 | H26A | 117.2° | 120.0° |
| C26 | C35 | C36 | C34 | 164.2° | 65.0° |
| C26 | C35 | C36 | N38 | 124.7° | 120.1° |
| C26 | C35 | C36 | H35 | 117.7° | 120.0° |
| C26 | C35 | N38 | H35 | 119.3° | 120.0° |
| C26 | C35 | C36 | O43 | 44.9° | 55.0° |
| C26 | C35 | C36 | H36 | 77.0° | 175.0° |
| C26 | C35 | N38 | HN38 | 41.4° | 94.9° |
| H26 | C26 | C35 | C36 | 75.4° | 55.0° |
| H26 | C26 | C35 | N38 | 154.8° | 175.0° |
| H26 | C26 | C35 | H35 | 35.5° | 65.0° |
| H26A | C26 | C35 | C36 | 44.6° | 65.1° |
| H26A | C26 | C35 | N38 | 85.2° | 55.0° |
| H26A | C26 | C35 | H35 | 155.6° | 175.0° |
| N39 | C27 | H27 | H27A | 118.7° | 119.9° |
| C27 | N39 | C34 | HN39 | 120.0° | 124.0° |
| C27 | N39 | C34 | C36 | 163.0° | 180.0° |
| C27 | N39 | C34 | H34 | 43.0° | 60.0° |
| C27 | N39 | C34 | H34A | 77.0° | 60.0° |
| H27 | C27 | N39 | C34 | 63.3° | 59.9° |
| H27 | C27 | N39 | HN39 | 56.7° | 176.1° |
| H27A | C27 | N39 | C34 | 176.7° | 60.0° |
| H27A | C27 | N39 | HN39 | 63.3° | 64.0° |
| C30 | C28 | H28 | H28A | 119.0° | 120.0° |
| C28 | C30 | C32 | H30 | 120.0° | 120.0° |
| C28 | C30 | C32 | H30A | 120.0° | 120.0° |
| C28 | C30 | H30 | H30A | 118.7° | 120.0° |
| C28 | C30 | C32 | N40 | 64.0° | 180.0° |
| C28 | C30 | C32 | H32 | 56.0° | 60.0° |
| C28 | C30 | C32 | H32A | 176.0° | 60.1° |
| H28 | C28 | C30 | C32 | 78.5° | 60.0° |
| H28 | C28 | C30 | H30 | 161.5° | 180.0° |
| H28 | C28 | C30 | H30A | 41.5° | 60.0° |
| H28A | C28 | C30 | C32 | 41.4° | 60.0° |
| H28A | C28 | C30 | H30 | 78.6° | 60.0° |
| H28A | C28 | C30 | H30A | 161.5° | 180.0° |
| C31 | C29 | H29 | H29A | 119.4° | 120.0° |
| C29 | C31 | C33 | H31 | 120.0° | 120.0° |
| C29 | C31 | C33 | H31A | 120.0° | 120.0° |
| C29 | C31 | H31 | H31A | 118.9° | 120.0° |
| C29 | C31 | C33 | N40 | 50.9° | 180.0° |
| C29 | C31 | C33 | H33 | 69.1° | 60.0° |
| C29 | C31 | C33 | H33A | 170.9° | 60.0° |
| H29 | C29 | C31 | C33 | 73.7° | 60.0° |
| H29 | C29 | C31 | H31 | 166.3° | 179.9° |
| H29 | C29 | C31 | H31A | 46.3° | 60.0° |
| H29A | C29 | C31 | C33 | 46.3° | 60.0° |
| H29A | C29 | C31 | H31 | 73.6° | 60.0° |
| H29A | C29 | C31 | H31A | 166.4° | 180.0° |
| C32 | C30 | H30 | H30A | 118.7° | 120.0° |
| C30 | C32 | N40 | H32 | 120.0° | 120.1° |
| C30 | C32 | N40 | H32A | 120.0° | 120.0° |
| C30 | C32 | H32 | H32A | 118.2° | 120.1° |
| C30 | C32 | N40 | C33 | 75.4° | 85.0° |
| H30 | C30 | C32 | N40 | 176.0° | 60.0° |
| H30 | C30 | C32 | H32 | 64.1° | 180.0° |
| H30 | C30 | C32 | H32A | 56.0° | 60.0° |
| H30A | C30 | C32 | N40 | 56.0° | 60.0° |
| H30A | C30 | C32 | H32 | 176.0° | 60.0° |
| H30A | C30 | C32 | H32A | 64.0° | 179.9° |
| C33 | C31 | H31 | H31A | 118.9° | 120.0° |
| C31 | C33 | N40 | C32 | 89.4° | 90.0° |
| C31 | C33 | N40 | H33 | 120.0° | 120.0° |
| C31 | C33 | N40 | H33A | 120.0° | 120.0° |
| C31 | C33 | H33 | H33A | 117.9° | 120.0° |
| H31 | C31 | C33 | N40 | 170.9° | 60.0° |
| H31 | C31 | C33 | H33 | 50.9° | 180.0° |
| H31 | C31 | C33 | H33A | 69.1° | 60.0° |
| H31A | C31 | C33 | N40 | 69.1° | 60.0° |
| H31A | C31 | C33 | H33 | 170.8° | 60.0° |
| H31A | C31 | C33 | H33A | 50.9° | 180.0° |
| N40 | C32 | H32 | H32A | 118.1° | 119.9° |
| C32 | N40 | C33 | H33 | 150.6° | 150.0° |
| C32 | N40 | C33 | H33A | 30.6° | 30.0° |
| H32 | C32 | N40 | C33 | 164.6° | 154.9° |
| H32A | C32 | N40 | C33 | 44.6° | 34.9° |
| N40 | C33 | H33 | H33A | 117.9° | 120.0° |
| N39 | C34 | C36 | H34 | 120.0° | 120.0° |
| N39 | C34 | C36 | H34A | 120.0° | 120.1° |
| N39 | C34 | H34 | H34A | 118.5° | 120.0° |
| N39 | C34 | C36 | C35 | 180.0° | 175.0° |
| N39 | C34 | C36 | O43 | 61.4° | 65.0° |
| N39 | C34 | C36 | H36 | 60.4° | 55.0° |
| C36 | C34 | H34 | H34A | 118.6° | 120.0° |
| C34 | C36 | C35 | O43 | 119.3° | 120.0° |
| C34 | C36 | C35 | H36 | 118.8° | 120.1° |
| C34 | C36 | C35 | N38 | 71.1° | 175.0° |
| C34 | C36 | C35 | H35 | 46.5° | 55.0° |
| C34 | C36 | O43 | H36 | 118.8° | 120.0° |
| C36 | C34 | N39 | HN39 | 77.1° | 56.0° |
| C34 | C36 | O43 | HO43 | 180.0° | 60.1° |
| H34 | C34 | C36 | C35 | 59.9° | 55.0° |
| H34 | C34 | C36 | O43 | 58.6° | 175.0° |
| H34 | C34 | C36 | H36 | 179.5° | 65.0° |
| H34 | C34 | N39 | HN39 | 162.9° | 64.0° |
| H34A | C34 | C36 | C35 | 60.0° | 64.9° |
| H34A | C34 | C36 | O43 | 178.6° | 55.1° |
| H34A | C34 | C36 | H36 | 59.6° | 175.0° |
| H34A | C34 | N39 | HN39 | 43.0° | 176.1° |
| C36 | C35 | N38 | H35 | 110.9° | 119.9° |
| C35 | C36 | O43 | H36 | 119.6° | 119.9° |
| C36 | C35 | N38 | HN38 | 88.4° | 25.1° |
| C35 | C36 | O43 | HO43 | 58.4° | 60.0° |
| N38 | C35 | C36 | O43 | 169.5° | 65.0° |
| N38 | C35 | C36 | H36 | 47.7° | 54.9° |
| H35 | C35 | C36 | O43 | 72.8° | 175.0° |
| H35 | C35 | C36 | H36 | 165.3° | 65.1° |
| H35 | C35 | N38 | HN38 | 160.7° | 145.0° |
| H36 | C36 | O43 | HO43 | 61.2° | 179.9° |
