PRD_002251
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C11 | O1 | sing | 1.45Å | 1.45Å | |
| C13 | C14 | doub | 1.33Å | 1.34Å | |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.47Å | 1.44Å | |
| C15 | C5 | doub | 1.33Å | 1.33Å | |
| O1 | C10 | sing | 1.34Å | 1.37Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| O2 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.53Å | 1.54Å | |
| C9 | N2 | sing | 1.47Å | 1.49Å | |
| C32 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C18 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C20 | O5 | sing | 1.43Å | 1.43Å | |
| N2 | N1 | sing | 1.36Å | 1.41Å | |
| C2 | O5 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C33 | O8 | sing | 1.36Å | 1.37Å | |
| C33 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C26 | sing | 1.35Å | 1.37Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C1 | C17 | sing | 1.53Å | 1.53Å | |
| C1 | C16 | sing | 1.51Å | 1.54Å | |
| O6 | C22 | doub | 1.21Å | 1.24Å | |
| C27 | C26 | sing | 1.51Å | 1.53Å | |
| C27 | N4 | sing | 1.48Å | 1.43Å | |
| C26 | O7 | doub | 1.21Å | 1.24Å | |
| C22 | N4 | sing | 1.36Å | 1.36Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C16 | N3 | sing | 1.36Å | 1.40Å | |
| C16 | O3 | doub | 1.21Å | 1.22Å | |
| N3 | C21 | sing | 1.48Å | 1.47Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C32 | H47 | sing | 1.08Å | 1.08Å | |
| C34 | H48 | sing | 1.08Å | 1.08Å | |
| O8 | H49 | sing | 0.97Å | 0.95Å | |
| N4 | H50 | sing | 0.97Å | 1.00Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 108.1° | 109.5° |
| C12 | C11 | O1 | 111.0° | 109.7° |
| C12 | C11 | H14 | 109.1° | 109.4° |
| C12 | C11 | H15 | 109.1° | 109.4° |
| C11 | C12 | H16 | 109.8° | 109.5° |
| C11 | C12 | H17 | 109.8° | 109.5° |
| C12 | C13 | C14 | 126.7° | 120.1° |
| C13 | C12 | H16 | 109.8° | 109.4° |
| C13 | C12 | H17 | 109.8° | 109.5° |
| C12 | C13 | H18 | 116.7° | 119.9° |
| C11 | O1 | C10 | 114.5° | 116.9° |
| O1 | C11 | H14 | 109.1° | 109.4° |
| O1 | C11 | H15 | 109.1° | 109.5° |
| C13 | C14 | C15 | 117.8° | 120.1° |
| C14 | C13 | H18 | 116.6° | 120.1° |
| C13 | C14 | H19 | 121.1° | 120.1° |
| C19 | O4 | C4 | 113.9° | 114.0° |
| O4 | C19 | H27 | 109.5° | 109.4° |
| O4 | C19 | H28 | 109.5° | 109.5° |
| O4 | C19 | H29 | 109.5° | 109.5° |
| C14 | C15 | C5 | 125.3° | 119.8° |
| C15 | C14 | H19 | 121.1° | 119.9° |
| C14 | C15 | H20 | 117.3° | 120.1° |
| C15 | C5 | C4 | 121.7° | 120.2° |
| C15 | C5 | H5 | 119.1° | 119.8° |
| C5 | C15 | H20 | 117.3° | 120.1° |
| O1 | C10 | O2 | 123.0° | 119.9° |
| O1 | C10 | C9 | 111.2° | 120.2° |
| O4 | C4 | C5 | 111.9° | 109.5° |
| O4 | C4 | C3 | 109.7° | 109.6° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C5 | C4 | C3 | 108.5° | 109.3° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| O2 | C10 | C9 | 125.8° | 119.9° |
| C10 | C9 | C6 | 113.2° | 109.5° |
| C10 | C9 | N2 | 108.7° | 109.6° |
| C10 | C9 | H13 | 106.5° | 109.3° |
| C4 | C3 | C18 | 109.0° | 109.5° |
| C4 | C3 | C2 | 110.7° | 109.5° |
| C4 | C3 | H3 | 107.0° | 109.5° |
| C3 | C4 | H4 | 108.1° | 109.5° |
| C32 | C31 | C30 | 119.3° | 120.1° |
| C31 | C32 | C33 | 120.9° | 119.9° |
| C32 | C31 | H46 | 120.3° | 119.9° |
| C31 | C32 | H47 | 119.6° | 120.1° |
| C31 | C30 | C29 | 119.7° | 120.1° |
| C31 | C30 | H45 | 120.1° | 120.0° |
| C30 | C31 | H46 | 120.4° | 120.0° |
| C6 | C9 | N2 | 114.7° | 109.8° |
| C9 | C6 | C7 | 114.0° | 109.7° |
| C9 | C6 | H6 | 108.3° | 109.4° |
| C9 | C6 | H7 | 108.3° | 109.4° |
| C6 | C9 | H13 | 106.3° | 109.2° |
| C9 | N2 | N1 | 110.6° | 111.5° |
| C9 | N2 | H12 | 109.2° | 111.0° |
| N2 | C9 | H13 | 107.0° | 109.4° |
| C32 | C33 | O8 | 119.3° | 120.1° |
| C32 | C33 | C34 | 119.8° | 119.9° |
| C33 | C32 | H47 | 119.6° | 120.0° |
| C30 | C29 | C34 | 120.3° | 120.1° |
| C30 | C29 | C28 | 121.3° | 120.0° |
| C29 | C30 | H45 | 120.2° | 119.9° |
| C18 | C3 | C2 | 115.7° | 109.5° |
| C18 | C3 | H3 | 107.1° | 109.5° |
| C3 | C18 | H24 | 109.5° | 109.5° |
| C3 | C18 | H25 | 109.5° | 109.5° |
| C3 | C18 | H26 | 109.5° | 109.4° |
| C3 | C2 | O5 | 107.7° | 109.5° |
| C3 | C2 | C1 | 115.5° | 109.7° |
| C3 | C2 | H2 | 106.5° | 109.4° |
| C2 | C3 | H3 | 107.0° | 109.5° |
| C6 | C7 | C8 | 111.7° | 108.0° |
| C7 | C6 | H6 | 108.3° | 109.5° |
| C7 | C6 | H7 | 108.3° | 109.4° |
| C6 | C7 | H8 | 108.9° | 109.8° |
| C6 | C7 | H9 | 108.9° | 109.7° |
| C20 | O5 | C2 | 114.2° | 114.0° |
| O5 | C20 | H30 | 109.5° | 109.5° |
| O5 | C20 | H31 | 109.5° | 109.5° |
| O5 | C20 | H32 | 109.5° | 109.4° |
| N2 | N1 | C8 | 117.9° | 120.0° |
| N2 | N1 | C26 | 120.1° | 120.0° |
| N1 | N2 | H12 | 109.2° | 111.0° |
| O5 | C2 | C1 | 112.5° | 109.4° |
| O5 | C2 | H2 | 107.9° | 109.4° |
| C2 | C1 | C17 | 112.2° | 109.5° |
| C2 | C1 | C16 | 114.5° | 109.2° |
| C2 | C1 | H1 | 107.8° | 109.6° |
| C1 | C2 | H2 | 106.4° | 109.5° |
| O8 | C33 | C34 | 120.8° | 120.0° |
| C33 | O8 | H49 | 109.5° | 114.0° |
| C33 | C34 | C29 | 120.0° | 119.9° |
| C33 | C34 | H48 | 120.0° | 120.1° |
| C34 | C29 | C28 | 118.4° | 119.9° |
| C29 | C34 | H48 | 120.0° | 120.0° |
| C29 | C28 | C27 | 116.0° | 109.5° |
| C29 | C28 | H43 | 107.8° | 109.5° |
| C29 | C28 | H44 | 107.8° | 109.5° |
| C7 | C8 | N1 | 109.1° | 108.0° |
| C8 | C7 | H8 | 108.9° | 109.7° |
| C8 | C7 | H9 | 108.9° | 109.7° |
| C7 | C8 | H10 | 109.6° | 109.8° |
| C7 | C8 | H11 | 109.6° | 109.8° |
| C8 | N1 | C26 | 122.0° | 120.0° |
| N1 | C8 | H10 | 109.5° | 109.8° |
| N1 | C8 | H11 | 109.6° | 109.8° |
| N1 | C26 | C27 | 118.3° | 119.5° |
| N1 | C26 | O7 | 123.4° | 120.2° |
| C28 | C27 | C26 | 114.1° | 109.5° |
| C28 | C27 | N4 | 106.9° | 109.6° |
| C28 | C27 | H42 | 105.4° | 109.6° |
| C27 | C28 | H43 | 107.8° | 109.5° |
| C27 | C28 | H44 | 107.8° | 109.5° |
| C17 | C1 | C16 | 105.7° | 109.5° |
| C17 | C1 | H1 | 108.2° | 109.6° |
| C1 | C17 | H21 | 109.5° | 109.5° |
| C1 | C17 | H22 | 109.5° | 109.5° |
| C1 | C17 | H23 | 109.5° | 109.5° |
| C1 | C16 | N3 | 114.6° | 119.4° |
| C1 | C16 | O3 | 122.5° | 120.3° |
| C16 | C1 | H1 | 108.2° | 109.6° |
| O6 | C22 | N4 | 120.9° | 120.2° |
| O6 | C22 | C21 | 123.8° | 120.2° |
| C26 | C27 | N4 | 117.5° | 109.2° |
| C27 | C26 | O7 | 118.3° | 120.3° |
| C26 | C27 | H42 | 105.5° | 109.5° |
| C27 | N4 | C22 | 128.6° | 116.2° |
| N4 | C27 | H42 | 106.6° | 109.5° |
| C27 | N4 | H50 | 115.7° | 121.9° |
| N4 | C22 | C21 | 115.2° | 119.5° |
| C22 | N4 | H50 | 115.7° | 121.8° |
| C22 | C21 | N3 | 99.7° | 107.9° |
| C22 | C21 | C23 | 113.8° | 109.8° |
| C22 | C21 | H34 | 107.6° | 109.8° |
| N3 | C16 | O3 | 122.9° | 120.3° |
| C16 | N3 | C21 | 122.5° | 114.9° |
| C16 | N3 | H33 | 118.7° | 122.6° |
| N3 | C21 | C23 | 119.3° | 109.7° |
| C21 | N3 | H33 | 118.8° | 122.5° |
| N3 | C21 | H34 | 108.4° | 109.8° |
| C21 | C23 | C24 | 109.6° | 109.5° |
| C21 | C23 | C25 | 109.5° | 109.5° |
| C23 | C21 | H34 | 107.4° | 109.8° |
| C21 | C23 | H35 | 108.7° | 109.4° |
| C24 | C23 | C25 | 111.4° | 109.5° |
| C24 | C23 | H35 | 108.7° | 109.4° |
| C23 | C24 | H36 | 109.5° | 109.4° |
| C23 | C24 | H37 | 109.5° | 109.5° |
| C23 | C24 | H38 | 109.5° | 109.5° |
| C25 | C23 | H35 | 108.9° | 109.5° |
| C23 | C25 | H39 | 109.5° | 109.5° |
| C23 | C25 | H40 | 109.5° | 109.5° |
| C23 | C25 | H41 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.4° | 109.8° |
| H10 | C8 | H11 | 109.5° | 109.7° |
| H43 | C28 | H44 | 109.5° | 109.5° |
| H36 | C24 | H37 | 109.5° | 109.5° |
| H36 | C24 | H38 | 109.4° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H39 | C25 | H41 | 109.5° | 109.4° |
| H40 | C25 | H41 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.4° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.4° |
| H27 | C19 | H29 | 109.4° | 109.4° |
| H28 | C19 | H29 | 109.5° | 109.6° |
| H30 | C20 | H31 | 109.4° | 109.5° |
| H30 | C20 | H32 | 109.4° | 109.5° |
| H31 | C20 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H16 | 119.8° | 120.0° |
| C11 | C12 | C13 | H17 | 119.8° | 120.1° |
| C12 | C11 | O1 | H14 | 120.2° | 120.1° |
| C12 | C11 | O1 | H15 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 138.0° | 157.8° |
| C12 | C11 | O1 | C10 | 105.9° | 116.9° |
| C12 | C11 | H14 | H15 | 119.3° | 119.8° |
| C11 | C12 | H16 | H17 | 120.6° | 120.0° |
| C11 | C12 | C13 | H18 | 42.0° | 21.9° |
| C13 | C12 | C11 | O1 | 72.8° | 120.9° |
| C12 | C13 | C14 | H18 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 179.4° | 179.7° |
| C13 | C12 | C11 | H14 | 47.4° | 119.0° |
| C13 | C12 | C11 | H15 | 167.0° | 0.8° |
| C13 | C12 | H16 | H17 | 120.6° | 120.0° |
| C12 | C13 | C14 | H19 | 0.6° | 0.4° |
| C11 | O1 | C10 | O2 | 0.9° | 2.2° |
| C11 | O1 | C10 | C9 | 179.2° | 177.7° |
| O1 | C11 | H14 | H15 | 119.3° | 120.0° |
| O1 | C11 | C12 | H16 | 47.0° | 0.9° |
| O1 | C11 | C12 | H17 | 167.4° | 119.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | C14 | C15 | C5 | 179.7° | 178.8° |
| C14 | C13 | C12 | H16 | 18.2° | 37.8° |
| C14 | C13 | C12 | H17 | 102.2° | 82.1° |
| C13 | C14 | C15 | H20 | 0.3° | 1.4° |
| C19 | O4 | C4 | C5 | 83.2° | 90.2° |
| C19 | O4 | C4 | C3 | 156.4° | 150.0° |
| C19 | O4 | C4 | H4 | 37.8° | 29.9° |
| O4 | C19 | H27 | H28 | 120.0° | 120.0° |
| O4 | C19 | H27 | H29 | 120.0° | 120.0° |
| O4 | C19 | H28 | H29 | 120.0° | 120.1° |
| C14 | C15 | C5 | H20 | 180.0° | 179.7° |
| C14 | C15 | C5 | C4 | 178.7° | 179.9° |
| C14 | C15 | C5 | H5 | 1.3° | 0.1° |
| C15 | C14 | C13 | H18 | 0.6° | 0.0° |
| C15 | C5 | C4 | O4 | 110.5° | 132.1° |
| C15 | C5 | C4 | H5 | 180.0° | 179.9° |
| C15 | C5 | C4 | C3 | 128.3° | 107.9° |
| C15 | C5 | C4 | H4 | 11.0° | 12.0° |
| C5 | C15 | C14 | H19 | 0.3° | 1.3° |
| O1 | C10 | O2 | C9 | 179.8° | 179.9° |
| O1 | C10 | C9 | C6 | 76.0° | 124.5° |
| O1 | C10 | C9 | N2 | 155.4° | 115.1° |
| O1 | C10 | C9 | H13 | 40.5° | 4.8° |
| C10 | O1 | C11 | H14 | 14.3° | 123.0° |
| C10 | O1 | C11 | H15 | 133.8° | 3.1° |
| O4 | C4 | C5 | C3 | 121.2° | 120.0° |
| O4 | C4 | C5 | H4 | 121.5° | 120.1° |
| O4 | C4 | C3 | H4 | 119.7° | 120.2° |
| O4 | C4 | C3 | C18 | 167.7° | 52.4° |
| O4 | C4 | C3 | C2 | 64.0° | 172.4° |
| O4 | C4 | C3 | H3 | 52.2° | 67.6° |
| O4 | C4 | C5 | H5 | 69.5° | 48.0° |
| C4 | O4 | C19 | H27 | 180.0° | 180.0° |
| C4 | O4 | C19 | H28 | 60.0° | 60.1° |
| C4 | O4 | C19 | H29 | 60.0° | 60.0° |
| C5 | C4 | C3 | H4 | 117.8° | 119.9° |
| C5 | C4 | C3 | C18 | 45.2° | 67.5° |
| C5 | C4 | C3 | C2 | 173.5° | 52.5° |
| C5 | C4 | C3 | H3 | 70.3° | 172.5° |
| C4 | C5 | C15 | H20 | 1.3° | 0.4° |
| O2 | C10 | C9 | C6 | 104.2° | 55.4° |
| O2 | C10 | C9 | N2 | 24.4° | 65.0° |
| O2 | C10 | C9 | H13 | 139.3° | 175.1° |
| C10 | C9 | C6 | N2 | 125.4° | 120.3° |
| C10 | C9 | C6 | H13 | 116.6° | 119.7° |
| C10 | C9 | N2 | H13 | 114.6° | 119.9° |
| C10 | C9 | C6 | C7 | 166.9° | 174.2° |
| C10 | C9 | N2 | N1 | 173.4° | 116.5° |
| C10 | C9 | C6 | H6 | 46.2° | 65.7° |
| C10 | C9 | C6 | H7 | 72.5° | 54.1° |
| C10 | C9 | N2 | H12 | 66.4° | 119.2° |
| C4 | C3 | C18 | C2 | 125.5° | 120.0° |
| C4 | C3 | C18 | H3 | 115.4° | 120.0° |
| C4 | C3 | C2 | H3 | 116.2° | 120.0° |
| C4 | C3 | C2 | O5 | 57.7° | 57.5° |
| C4 | C3 | C2 | C1 | 175.6° | 177.5° |
| C4 | C3 | C2 | H2 | 57.8° | 62.4° |
| C3 | C4 | C5 | H5 | 51.7° | 72.0° |
| C4 | C3 | C18 | H24 | 180.0° | 54.5° |
| C4 | C3 | C18 | H25 | 60.0° | 65.5° |
| C4 | C3 | C18 | H26 | 60.0° | 174.5° |
| C32 | C31 | C30 | H46 | 180.0° | 180.0° |
| C31 | C32 | C33 | H47 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.5° | 0.0° |
| C31 | C32 | C33 | O8 | 178.8° | 180.0° |
| C31 | C32 | C33 | C34 | 0.6° | 0.0° |
| C32 | C31 | C30 | H45 | 179.5° | 179.9° |
| C30 | C31 | C32 | C33 | 0.1° | 0.0° |
| C31 | C30 | C29 | H45 | 180.0° | 179.9° |
| C31 | C30 | C29 | C34 | 0.6° | 0.0° |
| C31 | C30 | C29 | C28 | 178.8° | 179.7° |
| C30 | C31 | C32 | H47 | 179.8° | 180.0° |
| C6 | C9 | N2 | H13 | 117.6° | 119.9° |
| C9 | C6 | C7 | H6 | 120.7° | 120.1° |
| C9 | C6 | C7 | H7 | 120.7° | 120.0° |
| C6 | C9 | N2 | N1 | 45.7° | 3.7° |
| C9 | C6 | C7 | C8 | 43.5° | 62.5° |
| C9 | C6 | H6 | H7 | 118.0° | 119.8° |
| C9 | C6 | C7 | H8 | 163.8° | 177.9° |
| C9 | C6 | C7 | H9 | 76.8° | 57.1° |
| C6 | C9 | N2 | H12 | 165.8° | 120.6° |
| N2 | C9 | C6 | C7 | 41.5° | 53.9° |
| C9 | N2 | N1 | H12 | 120.2° | 124.3° |
| C9 | N2 | N1 | C8 | 57.3° | 59.1° |
| C9 | N2 | N1 | C26 | 121.1° | 120.9° |
| N2 | C9 | C6 | H6 | 79.2° | 174.0° |
| N2 | C9 | C6 | H7 | 162.1° | 66.2° |
| C32 | C33 | O8 | C34 | 179.4° | 180.0° |
| C32 | C33 | C34 | C29 | 0.4° | 0.0° |
| C33 | C32 | C31 | H46 | 179.8° | 180.0° |
| C32 | C33 | C34 | H48 | 179.6° | 179.7° |
| C32 | C33 | O8 | H49 | 180.0° | 95.0° |
| C30 | C29 | C34 | C33 | 0.2° | 0.0° |
| C30 | C29 | C34 | C28 | 179.5° | 179.7° |
| C30 | C29 | C28 | C27 | 89.8° | 173.8° |
| C30 | C29 | C28 | H43 | 149.2° | 53.8° |
| C30 | C29 | C28 | H44 | 31.1° | 66.1° |
| C29 | C30 | C31 | H46 | 179.5° | 180.0° |
| C30 | C29 | C34 | H48 | 179.8° | 179.7° |
| C18 | C3 | C2 | H3 | 119.2° | 120.0° |
| C18 | C3 | C2 | O5 | 66.8° | 62.5° |
| C18 | C3 | C2 | C1 | 59.9° | 57.6° |
| C18 | C3 | C2 | H2 | 177.7° | 177.6° |
| C18 | C3 | C4 | H4 | 72.6° | 172.6° |
| C3 | C18 | H24 | H25 | 120.0° | 120.0° |
| C3 | C18 | H24 | H26 | 120.0° | 119.9° |
| C3 | C18 | H25 | H26 | 120.0° | 120.0° |
| C3 | C2 | O5 | C20 | 115.0° | 87.1° |
| C3 | C2 | O5 | C1 | 128.4° | 120.2° |
| C3 | C2 | O5 | H2 | 114.6° | 119.9° |
| C3 | C2 | C1 | H2 | 117.8° | 120.1° |
| C3 | C2 | C1 | C17 | 169.4° | 71.7° |
| C3 | C2 | C1 | C16 | 70.1° | 168.5° |
| C3 | C2 | C1 | H1 | 50.3° | 48.5° |
| C2 | C3 | C4 | H4 | 55.7° | 67.4° |
| C2 | C3 | C18 | H24 | 54.5° | 65.5° |
| C2 | C3 | C18 | H25 | 65.5° | 174.5° |
| C2 | C3 | C18 | H26 | 174.5° | 54.5° |
| C6 | C7 | C8 | H8 | 120.4° | 119.7° |
| C6 | C7 | C8 | H9 | 120.3° | 119.6° |
| C6 | C7 | C8 | N1 | 49.8° | 14.4° |
| C7 | C6 | H6 | H7 | 117.9° | 119.9° |
| C6 | C7 | H8 | H9 | 119.0° | 120.7° |
| C6 | C7 | C8 | H10 | 70.1° | 105.3° |
| C6 | C7 | C8 | H11 | 169.7° | 134.1° |
| C7 | C6 | C9 | H13 | 76.5° | 66.1° |
| C20 | O5 | C2 | C1 | 116.6° | 33.1° |
| C20 | O5 | C2 | H2 | 0.4° | 153.0° |
| O5 | C20 | H30 | H31 | 120.0° | 120.0° |
| O5 | C20 | H30 | H32 | 120.0° | 120.0° |
| O5 | C20 | H31 | H32 | 120.0° | 119.9° |
| N2 | N1 | C8 | C7 | 60.0° | 48.0° |
| N2 | N1 | C8 | C26 | 178.4° | 180.0° |
| N2 | N1 | C26 | C27 | 0.1° | 1.7° |
| N2 | N1 | C26 | O7 | 179.1° | 178.3° |
| N2 | N1 | C8 | H10 | 59.9° | 167.7° |
| N2 | N1 | C8 | H11 | 179.9° | 71.7° |
| N1 | N2 | C9 | H13 | 72.0° | 123.6° |
| O5 | C2 | C1 | H2 | 117.9° | 119.9° |
| O5 | C2 | C1 | C17 | 66.4° | 168.3° |
| O5 | C2 | C1 | C16 | 54.1° | 48.4° |
| O5 | C2 | C1 | H1 | 174.6° | 71.6° |
| O5 | C2 | C3 | H3 | 173.9° | 177.6° |
| C2 | O5 | C20 | H30 | 180.0° | 54.3° |
| C2 | O5 | C20 | H31 | 60.0° | 65.7° |
| C2 | O5 | C20 | H32 | 60.0° | 174.3° |
| C2 | C1 | C17 | C16 | 125.5° | 119.7° |
| C2 | C1 | C17 | H1 | 118.8° | 120.2° |
| C2 | C1 | C16 | H1 | 120.2° | 120.0° |
| C2 | C1 | C16 | N3 | 44.0° | 179.1° |
| C2 | C1 | C16 | O3 | 134.7° | 0.9° |
| C1 | C2 | C3 | H3 | 59.4° | 62.4° |
| C2 | C1 | C17 | H21 | 180.0° | 179.7° |
| C2 | C1 | C17 | H22 | 60.0° | 60.4° |
| C2 | C1 | C17 | H23 | 60.0° | 59.7° |
| O8 | C33 | C34 | C29 | 179.0° | 180.0° |
| O8 | C33 | C32 | H47 | 1.2° | 0.0° |
| O8 | C33 | C34 | H48 | 1.0° | 0.3° |
| C33 | C34 | C29 | H48 | 180.0° | 179.8° |
| C33 | C34 | C29 | C28 | 179.3° | 179.7° |
| C34 | C33 | C32 | H47 | 179.4° | 180.0° |
| C34 | C33 | O8 | H49 | 0.6° | 85.0° |
| C34 | C29 | C28 | C27 | 89.7° | 6.5° |
| C34 | C29 | C28 | H43 | 31.3° | 126.5° |
| C34 | C29 | C28 | H44 | 149.4° | 113.6° |
| C34 | C29 | C30 | H45 | 179.3° | 180.0° |
| C29 | C28 | C27 | H43 | 121.0° | 120.0° |
| C29 | C28 | C27 | H44 | 121.0° | 120.0° |
| C29 | C28 | C27 | C26 | 45.8° | 52.0° |
| C29 | C28 | C27 | N4 | 177.4° | 67.7° |
| C29 | C28 | C27 | H42 | 69.4° | 172.2° |
| C29 | C28 | H43 | H44 | 117.0° | 120.0° |
| C28 | C29 | C30 | H45 | 1.2° | 0.3° |
| C28 | C29 | C34 | H48 | 0.7° | 0.0° |
| C7 | C8 | N1 | H10 | 119.9° | 119.7° |
| C7 | C8 | N1 | H11 | 119.9° | 119.7° |
| C7 | C8 | N1 | C26 | 118.4° | 132.0° |
| C8 | C7 | C6 | H6 | 77.2° | 177.4° |
| C8 | C7 | C6 | H7 | 164.2° | 57.6° |
| C8 | C7 | H8 | H9 | 119.0° | 120.7° |
| C7 | C8 | H10 | H11 | 120.2° | 120.7° |
| C8 | N1 | C26 | C27 | 178.5° | 178.3° |
| C8 | N1 | C26 | O7 | 0.7° | 1.8° |
| N1 | C8 | C7 | H8 | 170.2° | 134.1° |
| N1 | C8 | C7 | H9 | 70.5° | 105.2° |
| N1 | C8 | H10 | H11 | 120.2° | 120.7° |
| C8 | N1 | N2 | H12 | 177.5° | 65.2° |
| N1 | C26 | C27 | C28 | 102.3° | 28.3° |
| N1 | C26 | C27 | O7 | 179.3° | 180.0° |
| N1 | C26 | C27 | N4 | 131.5° | 148.3° |
| C26 | N1 | C8 | H10 | 121.6° | 12.3° |
| C26 | N1 | C8 | H11 | 1.5° | 108.3° |
| C26 | N1 | N2 | H12 | 0.9° | 114.9° |
| N1 | C26 | C27 | H42 | 12.9° | 91.9° |
| C28 | C27 | C26 | N4 | 126.3° | 120.0° |
| C28 | C27 | C26 | H42 | 115.2° | 120.2° |
| C28 | C27 | N4 | H42 | 112.4° | 120.2° |
| C28 | C27 | C26 | O7 | 77.0° | 151.7° |
| C28 | C27 | N4 | C22 | 134.3° | 12.6° |
| C27 | C28 | H43 | H44 | 117.0° | 120.0° |
| C28 | C27 | N4 | H50 | 45.7° | 167.4° |
| C17 | C1 | C16 | H1 | 115.8° | 120.2° |
| C17 | C1 | C16 | N3 | 80.0° | 61.1° |
| C17 | C1 | C16 | O3 | 101.3° | 118.9° |
| C17 | C1 | C2 | H2 | 51.5° | 48.4° |
| C1 | C17 | H21 | H22 | 120.0° | 120.0° |
| C1 | C17 | H21 | H23 | 120.0° | 120.0° |
| C1 | C17 | H22 | H23 | 120.0° | 120.0° |
| C1 | C16 | N3 | O3 | 178.7° | 180.0° |
| C1 | C16 | N3 | C21 | 178.8° | 179.2° |
| C16 | C1 | C2 | H2 | 172.0° | 71.5° |
| C1 | C16 | N3 | H33 | 1.2° | 0.8° |
| C16 | C1 | C17 | H21 | 54.5° | 60.1° |
| C16 | C1 | C17 | H22 | 174.6° | 180.0° |
| C16 | C1 | C17 | H23 | 65.5° | 60.0° |
| O6 | C22 | N4 | C27 | 2.5° | 3.6° |
| O6 | C22 | N4 | C21 | 177.9° | 179.9° |
| O6 | C22 | C21 | N3 | 67.7° | 42.5° |
| O6 | C22 | C21 | C23 | 60.5° | 162.0° |
| O6 | C22 | N4 | H50 | 177.5° | 176.4° |
| O6 | C22 | C21 | H34 | 179.4° | 77.1° |
| C26 | C27 | N4 | H42 | 118.0° | 119.9° |
| C26 | C27 | N4 | C22 | 96.0° | 132.6° |
| C26 | C27 | C28 | H43 | 75.1° | 68.0° |
| C26 | C27 | C28 | H44 | 166.8° | 172.0° |
| C26 | C27 | N4 | H50 | 84.0° | 47.4° |
| N4 | C27 | C26 | O7 | 49.3° | 31.7° |
| C27 | N4 | C22 | H50 | 180.0° | 180.0° |
| C27 | N4 | C22 | C21 | 175.4° | 176.6° |
| N4 | C27 | C28 | H43 | 56.5° | 172.3° |
| N4 | C27 | C28 | H44 | 61.6° | 52.3° |
| O7 | C26 | C27 | H42 | 167.8° | 88.1° |
| N4 | C22 | C21 | N3 | 110.2° | 137.6° |
| N4 | C22 | C21 | C23 | 121.7° | 18.1° |
| C22 | N4 | C27 | H42 | 22.0° | 107.5° |
| N4 | C22 | C21 | H34 | 2.8° | 102.7° |
| C22 | C21 | N3 | C16 | 109.6° | 18.8° |
| C22 | C21 | N3 | C23 | 124.4° | 119.6° |
| C22 | C21 | N3 | H34 | 112.3° | 119.7° |
| C22 | C21 | C23 | H34 | 119.0° | 120.8° |
| C22 | C21 | C23 | C24 | 61.2° | 176.3° |
| C22 | C21 | C23 | C25 | 176.3° | 63.7° |
| C22 | C21 | N3 | H33 | 70.4° | 161.2° |
| C21 | C22 | N4 | H50 | 4.7° | 3.4° |
| C22 | C21 | C23 | H35 | 57.5° | 56.3° |
| C16 | N3 | C21 | H33 | 180.0° | 180.0° |
| C16 | N3 | C21 | C23 | 125.9° | 100.8° |
| N3 | C16 | C1 | H1 | 164.2° | 59.1° |
| C16 | N3 | C21 | H34 | 2.7° | 138.5° |
| O3 | C16 | N3 | C21 | 0.1° | 0.8° |
| O3 | C16 | C1 | H1 | 14.5° | 120.9° |
| O3 | C16 | N3 | H33 | 179.9° | 179.2° |
| N3 | C21 | C23 | H34 | 123.7° | 120.7° |
| N3 | C21 | C23 | C24 | 178.5° | 65.3° |
| N3 | C21 | C23 | C25 | 59.0° | 54.8° |
| N3 | C21 | C23 | H35 | 59.8° | 174.7° |
| C21 | C23 | C24 | C25 | 121.4° | 120.1° |
| C21 | C23 | C24 | H35 | 118.7° | 119.9° |
| C21 | C23 | C25 | H35 | 118.7° | 120.0° |
| C23 | C21 | N3 | H33 | 54.1° | 79.2° |
| C21 | C23 | C24 | H36 | 180.0° | 65.0° |
| C21 | C23 | C24 | H37 | 60.0° | 175.0° |
| C21 | C23 | C24 | H38 | 60.0° | 54.9° |
| C21 | C23 | C25 | H39 | 180.0° | 59.9° |
| C21 | C23 | C25 | H40 | 60.0° | 180.0° |
| C21 | C23 | C25 | H41 | 60.0° | 60.0° |
| C24 | C23 | C25 | H35 | 119.9° | 120.0° |
| C24 | C23 | C21 | H34 | 57.8° | 55.4° |
| C23 | C24 | H36 | H37 | 120.0° | 120.0° |
| C23 | C24 | H36 | H38 | 120.0° | 120.0° |
| C23 | C24 | H37 | H38 | 120.0° | 120.0° |
| C24 | C23 | C25 | H39 | 58.6° | 180.0° |
| C24 | C23 | C25 | H40 | 61.4° | 59.9° |
| C24 | C23 | C25 | H41 | 178.6° | 60.0° |
| C25 | C23 | C21 | H34 | 64.7° | 175.5° |
| C25 | C23 | C24 | H36 | 58.6° | 55.0° |
| C25 | C23 | C24 | H37 | 178.6° | 65.0° |
| C25 | C23 | C24 | H38 | 61.4° | 175.0° |
| C23 | C25 | H39 | H40 | 120.0° | 120.1° |
| C23 | C25 | H39 | H41 | 120.0° | 120.0° |
| C23 | C25 | H40 | H41 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 67.5° | 168.5° |
| H1 | C1 | C17 | H21 | 61.2° | 60.1° |
| H1 | C1 | C17 | H22 | 58.8° | 59.8° |
| H1 | C1 | C17 | H23 | 178.8° | 179.8° |
| H2 | C2 | C3 | H3 | 58.4° | 57.6° |
| H3 | C3 | C4 | H4 | 171.9° | 52.6° |
| H3 | C3 | C18 | H24 | 64.6° | 174.5° |
| H3 | C3 | C18 | H25 | 175.3° | 54.5° |
| H3 | C3 | C18 | H26 | 55.4° | 65.5° |
| H4 | C4 | C5 | H5 | 169.0° | 168.1° |
| H5 | C5 | C15 | H20 | 178.7° | 179.7° |
| H33 | N3 | C21 | H34 | 177.3° | 41.5° |
| H6 | C6 | C7 | H8 | 43.2° | 57.8° |
| H6 | C6 | C7 | H9 | 162.5° | 63.0° |
| H6 | C6 | C9 | H13 | 162.8° | 54.0° |
| H7 | C6 | C7 | H8 | 75.5° | 62.1° |
| H7 | C6 | C7 | H9 | 43.8° | 177.2° |
| H7 | C6 | C9 | H13 | 44.1° | 173.8° |
| H8 | C7 | C8 | H10 | 50.3° | 14.4° |
| H8 | C7 | C8 | H11 | 69.9° | 106.2° |
| H9 | C7 | C8 | H10 | 169.5° | 135.2° |
| H9 | C7 | C8 | H11 | 49.4° | 14.5° |
| H12 | N2 | C9 | H13 | 48.2° | 0.7° |
| H42 | C27 | C28 | H43 | 169.7° | 52.2° |
| H42 | C27 | C28 | H44 | 51.6° | 67.8° |
| H42 | C27 | N4 | H50 | 158.0° | 72.5° |
| H45 | C30 | C31 | H46 | 0.5° | 0.1° |
| H46 | C31 | C32 | H47 | 0.2° | 0.0° |
| H34 | C21 | C23 | H35 | 176.5° | 64.5° |
| H35 | C23 | C24 | H36 | 61.4° | 175.0° |
| H35 | C23 | C24 | H37 | 58.7° | 55.0° |
| H35 | C23 | C24 | H38 | 178.7° | 65.0° |
| H35 | C23 | C25 | H39 | 61.3° | 60.0° |
| H35 | C23 | C25 | H40 | 178.7° | 60.0° |
| H35 | C23 | C25 | H41 | 58.7° | 180.0° |
| H36 | C24 | H37 | H38 | 120.0° | 120.0° |
| H39 | C25 | H40 | H41 | 120.0° | 120.0° |
| H14 | C11 | C12 | H16 | 167.2° | 121.0° |
| H14 | C11 | C12 | H17 | 72.4° | 1.1° |
| H15 | C11 | C12 | H16 | 73.2° | 119.2° |
| H15 | C11 | C12 | H17 | 47.2° | 120.9° |
| H16 | C12 | C13 | H18 | 161.8° | 142.0° |
| H17 | C12 | C13 | H18 | 77.8° | 98.1° |
| H18 | C13 | C14 | H19 | 179.4° | 179.9° |
| H19 | C14 | C15 | H20 | 179.8° | 178.5° |
| H21 | C17 | H22 | H23 | 120.0° | 120.0° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
| H27 | C19 | H28 | H29 | 120.0° | 120.0° |
| H30 | C20 | H31 | H32 | 119.9° | 120.0° |
