GJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C17 | sing | 1.43Å | 1.44Å | |
| O4 | C13 | sing | 1.43Å | 1.43Å | |
| C31 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| O6 | C15 | doub | 1.22Å | 1.23Å | |
| C13 | C | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C2 | sing | 1.53Å | 1.54Å | |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C | N3 | sing | 1.46Å | 1.45Å | |
| N | C2 | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C16 | sing | 1.51Å | 1.51Å | |
| C12 | C25 | sing | 1.53Å | 1.54Å | |
| C15 | N3 | sing | 1.35Å | 1.33Å | |
| C15 | O5 | sing | 1.35Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.33Å | |
| C16 | O5 | sing | 1.45Å | 1.43Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.55Å | 1.51Å | |
| C9 | N2 | sing | 1.47Å | 1.45Å | |
| O2 | C5 | doub | 1.21Å | 1.24Å | |
| N1 | N4 | sing | 1.40Å | 1.34Å | |
| C5 | N4 | sing | 1.35Å | 1.36Å | |
| C5 | C32 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| N4 | C6 | sing | 1.47Å | 1.45Å | |
| N2 | C10 | sing | 1.34Å | 1.32Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.08Å | 1.08Å | |
| C28 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | H35 | sing | 1.08Å | 1.08Å | |
| C31 | H36 | sing | 1.08Å | 1.08Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C6 | H40 | sing | 1.09Å | 1.10Å | |
| C6 | H41 | sing | 1.09Å | 1.10Å | |
| C7 | H42 | sing | 1.09Å | 1.10Å | |
| C8 | H43 | sing | 1.09Å | 1.10Å | |
| C8 | H44 | sing | 1.09Å | 1.10Å | |
| C9 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H46 | sing | 1.09Å | 1.10Å | |
| N1 | H47 | sing | 0.97Å | 1.00Å | |
| N2 | H48 | sing | 0.97Å | 1.00Å | |
| N3 | H49 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | O4 | 105.4° | 109.5° |
| C18 | C17 | C19 | 109.5° | 109.5° |
| C18 | C17 | C20 | 110.1° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.4° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C29 | C30 | C31 | 120.0° | 120.0° |
| C30 | C29 | C28 | 120.1° | 120.0° |
| C30 | C29 | H34 | 119.9° | 120.0° |
| C29 | C30 | H35 | 120.0° | 120.0° |
| C30 | C31 | C26 | 119.8° | 120.0° |
| C31 | C30 | H35 | 120.0° | 120.0° |
| C30 | C31 | H36 | 120.1° | 120.0° |
| C29 | C28 | C27 | 120.6° | 120.0° |
| C29 | C28 | H33 | 119.7° | 120.0° |
| C28 | C29 | H34 | 120.0° | 120.0° |
| C17 | O4 | C13 | 119.3° | 114.0° |
| O4 | C17 | C19 | 113.8° | 109.5° |
| O4 | C17 | C20 | 110.4° | 109.5° |
| O4 | C13 | C14 | 112.0° | 109.5° |
| O4 | C13 | C | 107.5° | 109.4° |
| O4 | C13 | H6 | 110.3° | 109.4° |
| C31 | C26 | C27 | 120.4° | 120.0° |
| C31 | C26 | C16 | 120.1° | 119.9° |
| C26 | C31 | H36 | 120.1° | 120.1° |
| C19 | C17 | C20 | 107.6° | 109.4° |
| C17 | C19 | H15 | 109.5° | 109.5° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C17 | C19 | H17 | 109.5° | 109.5° |
| C17 | C20 | H19 | 109.5° | 109.4° |
| C17 | C20 | H20 | 109.5° | 109.4° |
| C17 | C20 | H21 | 109.4° | 109.5° |
| C22 | C21 | C12 | 115.7° | 109.5° |
| C21 | C22 | C23 | 112.8° | 109.4° |
| C22 | C21 | H22 | 107.9° | 109.4° |
| C22 | C21 | H23 | 107.9° | 109.4° |
| C21 | C22 | H24 | 108.6° | 109.5° |
| C21 | C22 | H25 | 108.6° | 109.4° |
| C21 | C12 | C11 | 108.4° | 109.5° |
| C21 | C12 | C25 | 113.3° | 109.5° |
| C21 | C12 | H5 | 107.3° | 109.5° |
| C12 | C21 | H22 | 107.9° | 109.5° |
| C12 | C21 | H23 | 107.9° | 109.4° |
| C14 | C13 | C | 108.9° | 109.5° |
| C14 | C13 | H6 | 109.0° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.4° | 109.5° |
| C22 | C23 | C24 | 109.9° | 109.5° |
| C23 | C22 | H24 | 108.6° | 109.5° |
| C23 | C22 | H25 | 108.6° | 109.4° |
| C22 | C23 | H26 | 109.4° | 109.5° |
| C22 | C23 | H27 | 109.4° | 109.4° |
| O6 | C15 | N3 | 124.4° | 120.0° |
| O6 | C15 | O5 | 118.6° | 120.0° |
| C13 | C | C1 | 108.6° | 109.5° |
| C13 | C | N3 | 108.0° | 109.5° |
| C13 | C | H2 | 108.6° | 109.4° |
| C | C13 | H6 | 109.1° | 109.5° |
| C12 | C11 | C2 | 115.6° | 109.5° |
| C11 | C12 | C25 | 113.1° | 109.4° |
| C12 | C11 | H3 | 107.9° | 109.4° |
| C12 | C11 | H4 | 107.9° | 109.5° |
| C11 | C12 | H5 | 107.2° | 109.4° |
| C11 | C2 | N | 110.6° | 109.5° |
| C11 | C2 | C3 | 111.3° | 109.5° |
| C2 | C11 | H3 | 107.9° | 109.4° |
| C2 | C11 | H4 | 107.9° | 109.5° |
| C11 | C2 | H18 | 108.4° | 109.5° |
| C28 | C27 | C26 | 119.1° | 120.0° |
| C28 | C27 | H32 | 120.5° | 120.0° |
| C27 | C28 | H33 | 119.7° | 120.0° |
| O1 | C3 | C2 | 120.2° | 120.0° |
| O1 | C3 | N1 | 124.4° | 120.0° |
| C1 | C | N3 | 113.1° | 109.5° |
| C | C1 | N | 116.8° | 120.0° |
| C | C1 | O | 120.6° | 119.9° |
| C1 | C | H2 | 108.8° | 109.5° |
| C | N3 | C15 | 125.4° | 120.0° |
| N3 | C | H2 | 109.7° | 109.5° |
| C | N3 | H49 | 117.3° | 120.0° |
| C2 | N | C1 | 122.1° | 120.0° |
| N | C2 | C3 | 108.3° | 109.5° |
| C2 | N | H1 | 119.0° | 120.0° |
| N | C2 | H18 | 109.5° | 109.4° |
| N | C1 | O | 122.6° | 120.0° |
| C1 | N | H1 | 119.0° | 120.0° |
| C27 | C26 | C16 | 119.5° | 120.0° |
| C26 | C27 | H32 | 120.5° | 120.0° |
| C26 | C16 | O5 | 109.5° | 109.5° |
| C26 | C16 | H10 | 109.5° | 109.5° |
| C26 | C16 | H11 | 109.5° | 109.5° |
| C12 | C25 | C24 | 115.6° | 109.5° |
| C25 | C12 | H5 | 107.2° | 109.4° |
| C12 | C25 | H30 | 107.9° | 109.5° |
| C12 | C25 | H31 | 107.9° | 109.5° |
| N3 | C15 | O5 | 117.0° | 120.0° |
| C15 | N3 | H49 | 117.3° | 120.0° |
| C15 | O5 | C16 | 118.3° | 117.0° |
| C23 | C24 | C25 | 114.3° | 109.5° |
| C24 | C23 | H26 | 109.4° | 109.5° |
| C24 | C23 | H27 | 109.3° | 109.5° |
| C23 | C24 | H28 | 108.3° | 109.4° |
| C23 | C24 | H29 | 108.3° | 109.5° |
| C2 | C3 | N1 | 115.4° | 120.0° |
| C3 | C2 | H18 | 108.7° | 109.5° |
| C3 | N1 | N4 | 124.7° | 120.0° |
| C3 | N1 | H47 | 117.6° | 120.0° |
| O5 | C16 | H10 | 109.5° | 109.4° |
| O5 | C16 | H11 | 109.5° | 109.5° |
| C25 | C24 | H28 | 108.2° | 109.5° |
| C25 | C24 | H29 | 108.3° | 109.5° |
| C24 | C25 | H30 | 107.9° | 109.4° |
| C24 | C25 | H31 | 107.9° | 109.5° |
| C9 | C8 | C7 | 103.0° | 101.8° |
| C8 | C9 | N2 | 104.9° | 105.5° |
| C9 | C8 | H43 | 111.1° | 111.0° |
| C9 | C8 | H44 | 111.1° | 111.0° |
| C8 | C9 | H45 | 110.6° | 110.3° |
| C8 | C9 | H46 | 110.6° | 110.3° |
| C8 | C7 | C6 | 117.4° | 110.5° |
| C8 | C7 | C10 | 101.3° | 104.2° |
| C8 | C7 | H42 | 111.2° | 110.6° |
| C7 | C8 | H43 | 111.1° | 110.8° |
| C7 | C8 | H44 | 111.0° | 111.2° |
| C9 | N2 | C10 | 110.1° | 111.3° |
| N2 | C9 | H45 | 110.6° | 110.3° |
| N2 | C9 | H46 | 110.6° | 110.0° |
| C9 | N2 | H48 | 125.0° | 124.4° |
| O2 | C5 | N4 | 120.1° | 120.0° |
| O2 | C5 | C32 | 124.4° | 120.0° |
| N1 | N4 | C5 | 120.1° | 120.0° |
| N1 | N4 | C6 | 120.5° | 120.0° |
| N4 | N1 | H47 | 117.7° | 120.0° |
| N4 | C5 | C32 | 115.5° | 120.0° |
| C5 | N4 | C6 | 119.1° | 120.0° |
| C5 | C32 | H37 | 109.5° | 109.4° |
| C5 | C32 | H38 | 109.5° | 109.4° |
| C5 | C32 | H39 | 109.5° | 109.5° |
| C6 | C7 | C10 | 103.6° | 110.5° |
| C7 | C6 | N4 | 113.8° | 109.5° |
| C7 | C6 | H40 | 108.4° | 109.5° |
| C7 | C6 | H41 | 108.4° | 109.5° |
| C6 | C7 | H42 | 111.3° | 110.5° |
| C7 | C10 | N2 | 112.0° | 110.1° |
| C7 | C10 | O3 | 121.5° | 124.9° |
| C10 | C7 | H42 | 111.2° | 110.5° |
| N4 | C6 | H40 | 108.4° | 109.4° |
| N4 | C6 | H41 | 108.3° | 109.5° |
| N2 | C10 | O3 | 126.5° | 124.9° |
| C10 | N2 | H48 | 124.9° | 124.3° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.4° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.4° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| H28 | C24 | H29 | 109.5° | 109.4° |
| H30 | C25 | H31 | 109.4° | 109.5° |
| H37 | C32 | H38 | 109.5° | 109.5° |
| H37 | C32 | H39 | 109.4° | 109.5° |
| H38 | C32 | H39 | 109.5° | 109.5° |
| H40 | C6 | H41 | 109.5° | 109.5° |
| H43 | C8 | H44 | 109.5° | 110.8° |
| H45 | C9 | H46 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | O4 | C19 | 120.0° | 120.0° |
| C18 | C17 | O4 | C20 | 118.9° | 120.1° |
| C18 | C17 | O4 | C13 | 149.9° | 179.5° |
| C18 | C17 | C19 | C20 | 119.7° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| C18 | C17 | C19 | H15 | 180.0° | 178.6° |
| C18 | C17 | C19 | H16 | 60.0° | 61.3° |
| C18 | C17 | C19 | H17 | 60.0° | 58.7° |
| C18 | C17 | C20 | H19 | 180.0° | 59.9° |
| C18 | C17 | C20 | H20 | 60.0° | 60.0° |
| C18 | C17 | C20 | H21 | 60.0° | 180.0° |
| C29 | C30 | C31 | H35 | 180.0° | 179.7° |
| C30 | C29 | C28 | H34 | 180.0° | 180.0° |
| C29 | C30 | C31 | C26 | 0.7° | 0.6° |
| C30 | C29 | C28 | C27 | 0.6° | 0.0° |
| C30 | C29 | C28 | H33 | 179.5° | 180.0° |
| C29 | C30 | C31 | H36 | 179.3° | 180.0° |
| C31 | C30 | C29 | C28 | 0.0° | 0.3° |
| C30 | C31 | C26 | H36 | 180.0° | 179.4° |
| C30 | C31 | C26 | C27 | 0.7° | 0.6° |
| C30 | C31 | C26 | C16 | 179.7° | 179.7° |
| C31 | C30 | C29 | H34 | 179.9° | 179.7° |
| C29 | C28 | C27 | H33 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.5° | 0.0° |
| C29 | C28 | C27 | H32 | 179.5° | 180.0° |
| C28 | C29 | C30 | H35 | 180.0° | 179.9° |
| O4 | C17 | C19 | C20 | 122.7° | 120.0° |
| C17 | O4 | C13 | C14 | 98.2° | 99.5° |
| C17 | O4 | C13 | C | 142.3° | 140.5° |
| C17 | O4 | C13 | H6 | 23.4° | 20.5° |
| O4 | C17 | C18 | H12 | 180.0° | 60.0° |
| O4 | C17 | C18 | H13 | 60.0° | 60.0° |
| O4 | C17 | C18 | H14 | 60.0° | 180.0° |
| O4 | C17 | C19 | H15 | 62.3° | 61.3° |
| O4 | C17 | C19 | H16 | 57.7° | 58.7° |
| O4 | C17 | C19 | H17 | 177.7° | 178.7° |
| O4 | C17 | C20 | H19 | 63.9° | 180.0° |
| O4 | C17 | C20 | H20 | 176.0° | 60.0° |
| O4 | C17 | C20 | H21 | 56.0° | 60.0° |
| C13 | O4 | C17 | C19 | 30.0° | 60.5° |
| C13 | O4 | C17 | C20 | 91.2° | 59.4° |
| O4 | C13 | C14 | C | 118.7° | 120.0° |
| O4 | C13 | C14 | H6 | 122.3° | 120.0° |
| O4 | C13 | C | H6 | 119.7° | 119.9° |
| O4 | C13 | C | C1 | 167.4° | 55.0° |
| O4 | C13 | C | N3 | 69.6° | 65.1° |
| O4 | C13 | C | H2 | 49.3° | 175.0° |
| O4 | C13 | C14 | H7 | 180.0° | 63.6° |
| O4 | C13 | C14 | H8 | 60.0° | 56.4° |
| O4 | C13 | C14 | H9 | 60.0° | 176.3° |
| C31 | C26 | C27 | C28 | 0.1° | 0.3° |
| C31 | C26 | C27 | C16 | 179.6° | 179.7° |
| C31 | C26 | C16 | O5 | 96.2° | 90.3° |
| C31 | C26 | C16 | H10 | 143.8° | 29.7° |
| C31 | C26 | C16 | H11 | 23.8° | 149.7° |
| C31 | C26 | C27 | H32 | 179.9° | 179.7° |
| C26 | C31 | C30 | H35 | 179.3° | 179.7° |
| C19 | C17 | C18 | H12 | 57.2° | 60.0° |
| C19 | C17 | C18 | H13 | 62.8° | 180.0° |
| C19 | C17 | C18 | H14 | 177.2° | 60.0° |
| C17 | C19 | H15 | H16 | 120.0° | 120.0° |
| C17 | C19 | H15 | H17 | 120.0° | 120.0° |
| C17 | C19 | H16 | H17 | 120.0° | 120.0° |
| C19 | C17 | C20 | H19 | 60.8° | 60.1° |
| C19 | C17 | C20 | H20 | 59.2° | 180.0° |
| C19 | C17 | C20 | H21 | 179.2° | 60.0° |
| C20 | C17 | C18 | H12 | 60.9° | 180.0° |
| C20 | C17 | C18 | H13 | 179.1° | 60.0° |
| C20 | C17 | C18 | H14 | 59.1° | 60.0° |
| C20 | C17 | C19 | H15 | 60.3° | 58.6° |
| C20 | C17 | C19 | H16 | 179.7° | 178.7° |
| C20 | C17 | C19 | H17 | 59.7° | 61.4° |
| C17 | C20 | H19 | H20 | 120.0° | 119.9° |
| C17 | C20 | H19 | H21 | 120.0° | 120.0° |
| C17 | C20 | H20 | H21 | 120.0° | 120.0° |
| C22 | C21 | C12 | H22 | 120.9° | 120.0° |
| C22 | C21 | C12 | H23 | 120.9° | 120.0° |
| C21 | C22 | C23 | H24 | 120.5° | 120.0° |
| C21 | C22 | C23 | H25 | 120.5° | 119.9° |
| C22 | C21 | C12 | C11 | 158.2° | 180.0° |
| C22 | C21 | C12 | C25 | 31.8° | 60.0° |
| C21 | C22 | C23 | C24 | 59.7° | 60.0° |
| C22 | C21 | C12 | H5 | 86.3° | 60.0° |
| C22 | C21 | H22 | H23 | 117.2° | 119.9° |
| C21 | C22 | H24 | H25 | 118.5° | 120.0° |
| C21 | C22 | C23 | H26 | 179.8° | 60.0° |
| C21 | C22 | C23 | H27 | 60.3° | 180.0° |
| C12 | C21 | C22 | C23 | 19.2° | 60.0° |
| C21 | C12 | C11 | C25 | 126.5° | 120.0° |
| C21 | C12 | C11 | H5 | 115.5° | 120.1° |
| C21 | C12 | C11 | C2 | 147.2° | 65.0° |
| C21 | C12 | C25 | H5 | 118.2° | 120.1° |
| C21 | C12 | C25 | C24 | 44.2° | 60.0° |
| C21 | C12 | C11 | H3 | 91.9° | 54.9° |
| C21 | C12 | C11 | H4 | 26.3° | 175.0° |
| C12 | C21 | H22 | H23 | 117.2° | 120.0° |
| C12 | C21 | C22 | H24 | 101.3° | 180.0° |
| C12 | C21 | C22 | H25 | 139.7° | 59.9° |
| C21 | C12 | C25 | H30 | 165.1° | 180.0° |
| C21 | C12 | C25 | H31 | 76.8° | 60.0° |
| C14 | C13 | C | H6 | 118.8° | 120.1° |
| C14 | C13 | C | C1 | 45.9° | 175.0° |
| C14 | C13 | C | N3 | 168.9° | 55.0° |
| C14 | C13 | C | H2 | 72.2° | 65.0° |
| C13 | C14 | H7 | H8 | 120.0° | 120.0° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C22 | C23 | C24 | H26 | 120.1° | 120.0° |
| C22 | C23 | C24 | H27 | 120.1° | 120.0° |
| C22 | C23 | C24 | C25 | 47.3° | 60.0° |
| C23 | C22 | C21 | H22 | 101.7° | 60.1° |
| C23 | C22 | C21 | H23 | 140.2° | 180.0° |
| C23 | C22 | H24 | H25 | 118.5° | 120.0° |
| C22 | C23 | H26 | H27 | 119.8° | 120.0° |
| C22 | C23 | C24 | H28 | 73.3° | 180.0° |
| C22 | C23 | C24 | H29 | 168.1° | 60.0° |
| O6 | C15 | N3 | C | 0.7° | 0.1° |
| O6 | C15 | N3 | O5 | 179.5° | 179.9° |
| O6 | C15 | O5 | C16 | 4.2° | 0.0° |
| O6 | C15 | N3 | H49 | 179.3° | 180.0° |
| C13 | C | C1 | N3 | 119.8° | 120.0° |
| C13 | C | C1 | H2 | 118.0° | 119.9° |
| C13 | C | N3 | H2 | 118.2° | 119.9° |
| C13 | C | C1 | N | 112.7° | 59.9° |
| C13 | C | N3 | C15 | 126.6° | 85.0° |
| C13 | C | C1 | O | 65.3° | 120.0° |
| C | C13 | C14 | H7 | 61.3° | 56.3° |
| C | C13 | C14 | H8 | 58.7° | 176.3° |
| C | C13 | C14 | H9 | 178.7° | 63.7° |
| C13 | C | N3 | H49 | 53.4° | 95.1° |
| C12 | C11 | C2 | H3 | 120.9° | 119.9° |
| C12 | C11 | C2 | H4 | 120.9° | 120.0° |
| C12 | C11 | C2 | N | 99.7° | 65.0° |
| C11 | C12 | C25 | H5 | 118.0° | 119.9° |
| C12 | C11 | C2 | C3 | 139.8° | 175.0° |
| C11 | C12 | C25 | C24 | 168.0° | 180.0° |
| C12 | C11 | H3 | H4 | 117.2° | 120.0° |
| C12 | C11 | C2 | H18 | 20.3° | 55.0° |
| C11 | C12 | C21 | H22 | 80.9° | 60.0° |
| C11 | C12 | C21 | H23 | 37.3° | 60.0° |
| C11 | C12 | C25 | H30 | 71.0° | 60.0° |
| C11 | C12 | C25 | H31 | 47.1° | 60.0° |
| C11 | C2 | C3 | O1 | 72.1° | 120.0° |
| C11 | C2 | N | C3 | 122.2° | 120.0° |
| C11 | C2 | N | H18 | 119.4° | 120.0° |
| C11 | C2 | N | C1 | 169.1° | 85.0° |
| C2 | C11 | C12 | C25 | 20.7° | 175.0° |
| C11 | C2 | C3 | H18 | 119.3° | 120.0° |
| C11 | C2 | C3 | N1 | 109.7° | 60.0° |
| C11 | C2 | N | H1 | 10.9° | 94.7° |
| C2 | C11 | H3 | H4 | 117.2° | 120.0° |
| C2 | C11 | C12 | H5 | 97.2° | 55.1° |
| C28 | C27 | C26 | H32 | 180.0° | 180.0° |
| C28 | C27 | C26 | C16 | 179.7° | 180.0° |
| C27 | C28 | C29 | H34 | 179.4° | 180.0° |
| O1 | C3 | C2 | N | 49.7° | 0.0° |
| O1 | C3 | C2 | N1 | 178.3° | 180.0° |
| O1 | C3 | N1 | N4 | 5.0° | 0.0° |
| O1 | C3 | C2 | H18 | 168.6° | 120.0° |
| O1 | C3 | N1 | H47 | 175.0° | 180.0° |
| C1 | C | N3 | H2 | 121.6° | 120.0° |
| C | C1 | N | C2 | 175.9° | 180.0° |
| C | C1 | N | O | 178.0° | 180.0° |
| C1 | C | N3 | C15 | 113.3° | 155.0° |
| C | C1 | N | H1 | 4.1° | 0.3° |
| C1 | C | C13 | H6 | 72.9° | 64.9° |
| C1 | C | N3 | H49 | 66.7° | 25.0° |
| N3 | C | C1 | N | 127.5° | 180.0° |
| C | N3 | C15 | H49 | 180.0° | 179.9° |
| C | N3 | C15 | O5 | 178.8° | 180.0° |
| N3 | C | C1 | O | 54.5° | 0.0° |
| N3 | C | C13 | H6 | 50.1° | 175.0° |
| C2 | N | C1 | H1 | 180.0° | 179.7° |
| N | C2 | C3 | H18 | 118.9° | 120.0° |
| C2 | N | C1 | O | 6.1° | 0.0° |
| N | C2 | C3 | N1 | 128.6° | 180.0° |
| N | C2 | C11 | H3 | 139.4° | 175.1° |
| N | C2 | C11 | H4 | 21.2° | 55.0° |
| C1 | N | C2 | C3 | 68.7° | 155.0° |
| N | C1 | C | H2 | 5.3° | 60.0° |
| C1 | N | C2 | H18 | 49.8° | 35.0° |
| C27 | C26 | C16 | O5 | 84.2° | 90.0° |
| C27 | C26 | C16 | H10 | 35.8° | 150.0° |
| C27 | C26 | C16 | H11 | 155.8° | 30.0° |
| C26 | C27 | C28 | H33 | 179.5° | 180.0° |
| C27 | C26 | C31 | H36 | 179.3° | 180.0° |
| C26 | C16 | O5 | C15 | 89.4° | 180.0° |
| C26 | C16 | O5 | H10 | 120.0° | 120.0° |
| C26 | C16 | O5 | H11 | 120.0° | 120.0° |
| C26 | C16 | H10 | H11 | 120.0° | 120.0° |
| C16 | C26 | C27 | H32 | 0.3° | 0.0° |
| C16 | C26 | C31 | H36 | 0.3° | 0.3° |
| C12 | C25 | C24 | C23 | 3.9° | 60.0° |
| C12 | C25 | C24 | H30 | 120.9° | 120.0° |
| C12 | C25 | C24 | H31 | 120.9° | 120.0° |
| C25 | C12 | C11 | H3 | 141.6° | 65.1° |
| C25 | C12 | C11 | H4 | 100.2° | 55.0° |
| C25 | C12 | C21 | H22 | 152.7° | 60.0° |
| C25 | C12 | C21 | H23 | 89.1° | 180.0° |
| C12 | C25 | C24 | H28 | 124.6° | 180.0° |
| C12 | C25 | C24 | H29 | 116.8° | 60.0° |
| C12 | C25 | H30 | H31 | 117.2° | 120.0° |
| N3 | C15 | O5 | C16 | 176.3° | 180.0° |
| C15 | N3 | C | H2 | 8.4° | 34.9° |
| C15 | O5 | C16 | H10 | 150.6° | 60.0° |
| C15 | O5 | C16 | H11 | 30.6° | 60.0° |
| O5 | C15 | N3 | H49 | 1.2° | 0.1° |
| C23 | C24 | C25 | H28 | 120.7° | 120.0° |
| C23 | C24 | C25 | H29 | 120.7° | 120.0° |
| C24 | C23 | C22 | H24 | 60.8° | 180.0° |
| C24 | C23 | C22 | H25 | 179.8° | 59.9° |
| C24 | C23 | H26 | H27 | 119.8° | 120.0° |
| C23 | C24 | H28 | H29 | 117.8° | 120.0° |
| C23 | C24 | C25 | H30 | 124.8° | 180.0° |
| C23 | C24 | C25 | H31 | 117.0° | 60.0° |
| C2 | C3 | N1 | N4 | 176.8° | 180.0° |
| C3 | C2 | N | H1 | 111.3° | 25.3° |
| C3 | C2 | C11 | H3 | 18.9° | 55.0° |
| C3 | C2 | C11 | H4 | 99.3° | 65.0° |
| C2 | C3 | N1 | H47 | 3.2° | 0.1° |
| O | C1 | N | H1 | 173.9° | 179.7° |
| O | C1 | C | H2 | 176.6° | 120.0° |
| C3 | N1 | N4 | H47 | 180.0° | 179.9° |
| C3 | N1 | N4 | C5 | 84.4° | 82.0° |
| C3 | N1 | N4 | C6 | 102.0° | 98.1° |
| N1 | C3 | C2 | H18 | 9.7° | 60.0° |
| O5 | C16 | H10 | H11 | 120.0° | 120.0° |
| C24 | C25 | C12 | H5 | 74.0° | 60.0° |
| C25 | C24 | C23 | H26 | 167.4° | 60.0° |
| C25 | C24 | C23 | H27 | 72.7° | 180.0° |
| C25 | C24 | H28 | H29 | 117.8° | 120.0° |
| C24 | C25 | H30 | H31 | 117.2° | 120.0° |
| C9 | C8 | C7 | H43 | 119.0° | 118.1° |
| C9 | C8 | C7 | H44 | 119.0° | 118.2° |
| C8 | C9 | N2 | H45 | 119.2° | 119.1° |
| C8 | C9 | N2 | H46 | 119.3° | 119.0° |
| C9 | C8 | C7 | C6 | 140.2° | 143.5° |
| C9 | C8 | C7 | C10 | 28.2° | 24.8° |
| C8 | C9 | N2 | C10 | 13.6° | 16.6° |
| C9 | C8 | C7 | H42 | 90.0° | 93.9° |
| C9 | C8 | H43 | H44 | 123.0° | 123.8° |
| C8 | C9 | H45 | H46 | 122.1° | 122.0° |
| C8 | C9 | N2 | H48 | 166.4° | 163.0° |
| C7 | C8 | C9 | N2 | 26.5° | 25.2° |
| C8 | C7 | C6 | C10 | 110.6° | 114.7° |
| C8 | C7 | C6 | H42 | 129.7° | 122.7° |
| C8 | C7 | C10 | H42 | 118.2° | 118.8° |
| C8 | C7 | C6 | N4 | 68.0° | 179.0° |
| C8 | C7 | C10 | N2 | 22.2° | 16.5° |
| C8 | C7 | C10 | O3 | 159.5° | 163.8° |
| C8 | C7 | C6 | H40 | 52.6° | 59.1° |
| C8 | C7 | C6 | H41 | 171.3° | 61.0° |
| C7 | C8 | H43 | H44 | 123.0° | 123.9° |
| C7 | C8 | C9 | H45 | 145.8° | 144.4° |
| C7 | C8 | C9 | H46 | 92.7° | 93.6° |
| C9 | N2 | C10 | C7 | 5.5° | 0.0° |
| C9 | N2 | C10 | H48 | 180.0° | 179.6° |
| C9 | N2 | C10 | O3 | 176.3° | 179.7° |
| N2 | C9 | C8 | H43 | 145.5° | 92.7° |
| N2 | C9 | C8 | H44 | 92.4° | 143.6° |
| N2 | C9 | H45 | H46 | 122.2° | 121.8° |
| O2 | C5 | N4 | N1 | 134.9° | 174.8° |
| O2 | C5 | N4 | C32 | 178.5° | 179.9° |
| O2 | C5 | N4 | C6 | 51.4° | 5.2° |
| O2 | C5 | C32 | H37 | 0.0° | 180.0° |
| O2 | C5 | C32 | H38 | 120.0° | 60.1° |
| O2 | C5 | C32 | H39 | 120.0° | 59.9° |
| N1 | N4 | C5 | C6 | 173.7° | 179.9° |
| N1 | N4 | C5 | C32 | 46.6° | 5.0° |
| N1 | N4 | C6 | C7 | 61.0° | 98.5° |
| N1 | N4 | C6 | H40 | 178.3° | 141.5° |
| N1 | N4 | C6 | H41 | 59.6° | 21.5° |
| C5 | N4 | C6 | C7 | 125.3° | 81.4° |
| N4 | C5 | C32 | H37 | 178.4° | 0.1° |
| N4 | C5 | C32 | H38 | 58.4° | 120.1° |
| N4 | C5 | C32 | H39 | 61.6° | 120.0° |
| C5 | N4 | C6 | H40 | 4.7° | 38.6° |
| C5 | N4 | C6 | H41 | 114.0° | 158.6° |
| C5 | N4 | N1 | H47 | 95.6° | 97.9° |
| C32 | C5 | N4 | C6 | 127.1° | 174.9° |
| C5 | C32 | H37 | H38 | 120.0° | 119.9° |
| C5 | C32 | H37 | H39 | 120.0° | 120.1° |
| C5 | C32 | H38 | H39 | 120.0° | 120.0° |
| C6 | C7 | C10 | H42 | 119.7° | 122.6° |
| C7 | C6 | N4 | H40 | 120.7° | 120.0° |
| C7 | C6 | N4 | H41 | 120.7° | 120.0° |
| C6 | C7 | C10 | N2 | 144.3° | 135.1° |
| C6 | C7 | C10 | O3 | 37.4° | 45.1° |
| C7 | C6 | H40 | H41 | 118.0° | 120.1° |
| C6 | C7 | C8 | H43 | 100.8° | 25.4° |
| C6 | C7 | C8 | H44 | 21.2° | 98.3° |
| C10 | C7 | C6 | N4 | 178.6° | 66.2° |
| C7 | C10 | N2 | O3 | 178.2° | 179.7° |
| C10 | C7 | C6 | H40 | 58.0° | 173.8° |
| C10 | C7 | C6 | H41 | 60.7° | 53.8° |
| C10 | C7 | C8 | H43 | 147.2° | 93.3° |
| C10 | C7 | C8 | H44 | 90.7° | 143.0° |
| C7 | C10 | N2 | H48 | 174.5° | 179.6° |
| N4 | C6 | H40 | H41 | 118.0° | 120.0° |
| N4 | C6 | C7 | H42 | 61.7° | 56.4° |
| C6 | N4 | N1 | H47 | 78.0° | 82.0° |
| N2 | C10 | C7 | H42 | 96.0° | 102.3° |
| C10 | N2 | C9 | H45 | 132.8° | 135.8° |
| C10 | N2 | C9 | H46 | 105.7° | 102.3° |
| O3 | C10 | C7 | H42 | 82.3° | 77.4° |
| O3 | C10 | N2 | H48 | 3.7° | 0.7° |
| H1 | N | C2 | H18 | 130.3° | 145.3° |
| H2 | C | C13 | H6 | 168.9° | 55.1° |
| H2 | C | N3 | H49 | 171.6° | 145.0° |
| H3 | C11 | C12 | H5 | 23.6° | 175.0° |
| H3 | C11 | C2 | H18 | 100.6° | 64.9° |
| H4 | C11 | C12 | H5 | 141.9° | 64.9° |
| H4 | C11 | C2 | H18 | 141.2° | 175.0° |
| H5 | C12 | C21 | H22 | 34.6° | NaN° |
| H5 | C12 | C21 | H23 | 152.8° | 60.0° |
| H5 | C12 | C25 | H30 | 46.9° | 59.9° |
| H5 | C12 | C25 | H31 | 165.1° | 180.0° |
| H6 | C13 | C14 | H7 | 57.7° | 176.4° |
| H6 | C13 | C14 | H8 | 177.7° | 63.6° |
| H6 | C13 | C14 | H9 | 62.3° | 56.3° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H22 | C21 | C22 | H24 | 137.8° | 60.0° |
| H22 | C21 | C22 | H25 | 18.8° | 180.0° |
| H23 | C21 | C22 | H24 | 19.7° | 60.0° |
| H23 | C21 | C22 | H25 | 99.4° | 60.0° |
| H24 | C22 | C23 | H26 | 59.3° | 60.0° |
| H24 | C22 | C23 | H27 | 179.1° | 60.0° |
| H25 | C22 | C23 | H26 | 59.7° | 180.0° |
| H25 | C22 | C23 | H27 | 60.1° | 60.1° |
| H26 | C23 | C24 | H28 | 46.7° | 60.0° |
| H26 | C23 | C24 | H29 | 71.9° | 180.0° |
| H27 | C23 | C24 | H28 | 166.6° | 60.0° |
| H27 | C23 | C24 | H29 | 48.0° | 60.0° |
| H28 | C24 | C25 | H30 | 114.5° | 60.0° |
| H28 | C24 | C25 | H31 | 3.7° | 60.0° |
| H29 | C24 | C25 | H30 | 4.1° | 60.0° |
| H29 | C24 | C25 | H31 | 122.3° | 180.0° |
| H32 | C27 | C28 | H33 | 0.5° | 0.0° |
| H33 | C28 | C29 | H34 | 0.5° | 0.0° |
| H34 | C29 | C30 | H35 | 0.0° | 0.0° |
| H35 | C30 | C31 | H36 | 0.6° | 0.2° |
| H37 | C32 | H38 | H39 | 120.0° | 120.1° |
| H40 | C6 | C7 | H42 | 177.6° | 63.6° |
| H41 | C6 | C7 | H42 | 58.9° | 176.4° |
| H42 | C7 | C8 | H43 | 29.0° | 148.0° |
| H42 | C7 | C8 | H44 | 151.0° | 24.3° |
| H43 | C8 | C9 | H45 | 95.2° | 26.5° |
| H43 | C8 | C9 | H46 | 26.3° | 148.5° |
| H44 | C8 | C9 | H45 | 26.9° | 97.2° |
| H44 | C8 | C9 | H46 | 148.3° | 24.8° |
| H45 | C9 | N2 | H48 | 47.2° | 43.8° |
| H46 | C9 | N2 | H48 | 74.3° | 78.1° |
