PRD_001095
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.45Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | O4 | doub | 1.21Å | 1.23Å | |
| C9 | O5 | sing | 1.34Å | 1.39Å | |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C9 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C15 | C10 | sing | 1.51Å | 1.54Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | O5 | sing | 1.45Å | 1.40Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | C18 | sing | 1.47Å | 1.47Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | O7 | doub | 1.21Å | 1.22Å | |
| C22 | N3 | sing | 1.35Å | 1.49Å | |
| N3 | H29 | sing | 0.97Å | 1.00Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| N4 | C23 | sing | 1.47Å | 1.43Å | |
| N4 | C27 | sing | 1.47Å | 1.43Å | |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | C25 | sing | 1.54Å | 1.51Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | O8 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.55Å | 1.50Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.55Å | 1.49Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | C28 | sing | 1.47Å | 1.48Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.49Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | O9 | doub | 1.21Å | 1.25Å | |
| C29 | O10 | sing | 1.34Å | 1.26Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.46Å | |
| C31 | C33 | sing | 1.53Å | 1.56Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| O10 | H49 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.49Å | |
| C15 | N2 | sing | 1.35Å | 1.54Å | |
| C19 | N4 | sing | 1.35Å | 1.46Å | |
| C24 | N5 | sing | 1.35Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 119.1° | 119.9° |
| O1 | C1 | N1 | 119.5° | 120.1° |
| C1 | O2 | C2 | 121.8° | 117.0° |
| O2 | C1 | N1 | 117.1° | 120.0° |
| O2 | C2 | C3 | 120.2° | 109.5° |
| O2 | C2 | H1 | 106.7° | 109.5° |
| O2 | C2 | H2 | 106.7° | 109.5° |
| C3 | C2 | H1 | 106.7° | 109.5° |
| C3 | C2 | H2 | 106.7° | 109.4° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C2 | C3 | C8 | 120.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C4 | C3 | C8 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C3 | C8 | C7 | 120.2° | 120.0° |
| C3 | C8 | H7 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.0° | 119.9° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C7 | C6 | H5 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H6 | 119.9° | 119.9° |
| C8 | C7 | H6 | 119.9° | 120.1° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| O4 | C9 | O5 | 120.1° | 120.0° |
| O4 | C9 | C14 | 118.9° | 120.0° |
| O5 | C9 | C14 | 118.7° | 120.0° |
| C9 | O5 | C16 | 121.1° | 117.0° |
| N1 | C10 | C11 | 110.0° | 109.5° |
| N1 | C10 | C15 | 113.8° | 109.4° |
| C10 | N1 | H8 | 123.7° | 120.0° |
| N1 | C10 | H9 | 107.1° | 109.5° |
| C10 | N1 | C1 | 112.7° | 120.0° |
| C10 | C11 | C12 | 118.2° | 109.5° |
| C11 | C10 | C15 | 112.7° | 109.5° |
| C11 | C10 | H9 | 106.3° | 109.5° |
| C10 | C11 | H10 | 107.3° | 109.5° |
| C10 | C11 | H11 | 107.3° | 109.5° |
| C11 | C12 | C13 | 115.0° | 109.5° |
| C12 | C11 | H10 | 107.3° | 109.4° |
| C12 | C11 | H11 | 107.3° | 109.5° |
| C11 | C12 | H12 | 108.1° | 109.4° |
| C11 | C12 | H13 | 108.1° | 109.5° |
| C12 | C13 | C14 | 115.3° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.5° |
| C13 | C12 | H13 | 108.1° | 109.5° |
| C12 | C13 | H14 | 108.0° | 109.4° |
| C12 | C13 | H15 | 108.0° | 109.5° |
| C9 | C14 | C13 | 115.3° | 109.5° |
| C9 | C14 | H16 | 108.0° | 109.4° |
| C9 | C14 | H17 | 108.0° | 109.5° |
| C14 | C13 | H14 | 108.0° | 109.5° |
| C14 | C13 | H15 | 108.0° | 109.5° |
| C13 | C14 | H16 | 108.0° | 109.5° |
| C13 | C14 | H17 | 108.0° | 109.5° |
| C10 | C15 | O3 | 119.1° | 120.0° |
| C15 | C10 | H9 | 106.4° | 109.5° |
| C10 | C15 | N2 | 118.8° | 120.0° |
| O3 | C15 | N2 | 122.0° | 120.0° |
| O5 | C16 | C17 | 120.1° | 109.5° |
| O5 | C16 | H18 | 106.8° | 109.4° |
| O5 | C16 | H19 | 106.7° | 109.5° |
| C17 | C16 | H18 | 106.7° | 109.5° |
| C17 | C16 | H19 | 106.7° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| H8 | N1 | C1 | 123.6° | 120.0° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.4° |
| H21 | C17 | H22 | 109.4° | 109.5° |
| C18 | N2 | H23 | 120.0° | 120.0° |
| N2 | C18 | C19 | 108.9° | 109.5° |
| N2 | C18 | C20 | 110.7° | 109.5° |
| N2 | C18 | H24 | 109.4° | 109.5° |
| C18 | N2 | C15 | 120.0° | 120.0° |
| H23 | N2 | C15 | 120.0° | 120.0° |
| C19 | C18 | C20 | 110.4° | 109.5° |
| C19 | C18 | H24 | 108.9° | 109.5° |
| C18 | C19 | O6 | 119.7° | 120.0° |
| C18 | C19 | N4 | 119.7° | 120.0° |
| C20 | C18 | H24 | 108.5° | 109.5° |
| C18 | C20 | C21 | 119.8° | 109.5° |
| C18 | C20 | H25 | 106.8° | 109.5° |
| C18 | C20 | H26 | 106.9° | 109.5° |
| O6 | C19 | N4 | 120.6° | 120.0° |
| C21 | C20 | H25 | 106.8° | 109.5° |
| C21 | C20 | H26 | 106.8° | 109.4° |
| C20 | C21 | C22 | 115.9° | 109.5° |
| C20 | C21 | H27 | 107.9° | 109.5° |
| C20 | C21 | H28 | 107.8° | 109.4° |
| H25 | C20 | H26 | 109.4° | 109.4° |
| C22 | C21 | H27 | 107.8° | 109.5° |
| C22 | C21 | H28 | 107.8° | 109.5° |
| C21 | C22 | O7 | 119.5° | 120.0° |
| C21 | C22 | N3 | 120.9° | 120.0° |
| H27 | C21 | H28 | 109.5° | 109.4° |
| O7 | C22 | N3 | 119.5° | 120.0° |
| C22 | N3 | H29 | 120.0° | 120.0° |
| C22 | N3 | H30 | 120.0° | 120.0° |
| H29 | N3 | H30 | 120.0° | 120.0° |
| C23 | N4 | C27 | 109.7° | 108.7° |
| N4 | C23 | C24 | 109.2° | 109.9° |
| N4 | C23 | C25 | 107.5° | 107.3° |
| N4 | C23 | H31 | 110.9° | 109.9° |
| C23 | N4 | C19 | 126.4° | 125.6° |
| N4 | C27 | C26 | 107.1° | 104.7° |
| N4 | C27 | H36 | 110.1° | 110.4° |
| N4 | C27 | H37 | 110.1° | 110.4° |
| C27 | N4 | C19 | 123.9° | 125.7° |
| C24 | C23 | C25 | 109.5° | 109.9° |
| C24 | C23 | H31 | 110.0° | 109.9° |
| C23 | C24 | O8 | 121.4° | 120.0° |
| C23 | C24 | N5 | 119.4° | 120.0° |
| C25 | C23 | H31 | 109.8° | 110.0° |
| C23 | C25 | C26 | 104.0° | 102.9° |
| C23 | C25 | H32 | 110.8° | 110.8° |
| C23 | C25 | H33 | 110.8° | 110.7° |
| O8 | C24 | N5 | 119.1° | 120.0° |
| C26 | C25 | H32 | 110.8° | 110.7° |
| C26 | C25 | H33 | 110.8° | 110.7° |
| C25 | C26 | C27 | 104.8° | 101.5° |
| C25 | C26 | H34 | 110.6° | 111.0° |
| C25 | C26 | H35 | 110.6° | 111.0° |
| H32 | C25 | H33 | 109.5° | 110.8° |
| C27 | C26 | H34 | 110.6° | 111.2° |
| C27 | C26 | H35 | 110.6° | 110.9° |
| C26 | C27 | H36 | 110.1° | 110.5° |
| C26 | C27 | H37 | 110.1° | 110.4° |
| H34 | C26 | H35 | 109.5° | 110.9° |
| H36 | C27 | H37 | 109.5° | 110.4° |
| C28 | N5 | H38 | 120.7° | 120.0° |
| N5 | C28 | C29 | 107.8° | 109.5° |
| N5 | C28 | C30 | 112.0° | 109.5° |
| N5 | C28 | H39 | 108.7° | 109.5° |
| C28 | N5 | C24 | 118.7° | 120.0° |
| H38 | N5 | C24 | 120.6° | 120.0° |
| C29 | C28 | C30 | 111.4° | 109.4° |
| C29 | C28 | H39 | 108.3° | 109.5° |
| C28 | C29 | O9 | 119.8° | 120.0° |
| C28 | C29 | O10 | 120.1° | 120.0° |
| C30 | C28 | H39 | 108.6° | 109.5° |
| C28 | C30 | C31 | 116.2° | 109.5° |
| C28 | C30 | H40 | 107.8° | 109.5° |
| C28 | C30 | H41 | 107.8° | 109.5° |
| O9 | C29 | O10 | 120.1° | 120.0° |
| C29 | O10 | H49 | 109.5° | 117.0° |
| C31 | C30 | H40 | 107.8° | 109.5° |
| C31 | C30 | H41 | 107.8° | 109.4° |
| C30 | C31 | C32 | 113.5° | 109.5° |
| C30 | C31 | C33 | 113.4° | 109.5° |
| C30 | C31 | H42 | 104.8° | 109.5° |
| H40 | C30 | H41 | 109.4° | 109.4° |
| C32 | C31 | C33 | 113.9° | 109.5° |
| C32 | C31 | H42 | 105.5° | 109.5° |
| C31 | C32 | H43 | 109.5° | 109.5° |
| C31 | C32 | H44 | 109.5° | 109.5° |
| C31 | C32 | H45 | 109.5° | 109.5° |
| C33 | C31 | H42 | 104.5° | 109.5° |
| C31 | C33 | H46 | 109.5° | 109.5° |
| C31 | C33 | H47 | 109.5° | 109.5° |
| C31 | C33 | H48 | 109.5° | 109.5° |
| H43 | C32 | H44 | 109.4° | 109.5° |
| H43 | C32 | H45 | 109.5° | 109.4° |
| H44 | C32 | H45 | 109.5° | 109.4° |
| H46 | C33 | H47 | 109.5° | 109.4° |
| H46 | C33 | H48 | 109.5° | 109.5° |
| H47 | C33 | H48 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 156.7° | 179.8° |
| O1 | C1 | O2 | C2 | 18.0° | 0.0° |
| O1 | C1 | N1 | C10 | 62.7° | 0.1° |
| O1 | C1 | N1 | H8 | 117.3° | 180.0° |
| C1 | O2 | C2 | C3 | 64.6° | 179.9° |
| C1 | O2 | C2 | H1 | 56.9° | 60.0° |
| C1 | O2 | C2 | H2 | 173.9° | 60.0° |
| O2 | C1 | N1 | C10 | 140.7° | 179.7° |
| O2 | C1 | N1 | H8 | 39.3° | 0.2° |
| O2 | C2 | C3 | H1 | 121.5° | 120.1° |
| O2 | C2 | C3 | H2 | 121.5° | 120.0° |
| O2 | C2 | H1 | H2 | 115.2° | 120.0° |
| O2 | C2 | C3 | C4 | 162.1° | 90.0° |
| O2 | C2 | C3 | C8 | 18.3° | 90.2° |
| C2 | O2 | C1 | N1 | 138.7° | 179.8° |
| C3 | C2 | H1 | H2 | 115.1° | 120.0° |
| C2 | C3 | C4 | C8 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 0.3° | 0.1° |
| C2 | C3 | C8 | C7 | 179.4° | 179.8° |
| C2 | C3 | C8 | H7 | 0.6° | 0.1° |
| H1 | C2 | C3 | C4 | 76.4° | 30.1° |
| H1 | C2 | C3 | C8 | 103.3° | 149.7° |
| H2 | C2 | C3 | C4 | 40.6° | 150.0° |
| H2 | C2 | C3 | C8 | 139.8° | 29.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C4 | C3 | C8 | C7 | 0.3° | 0.4° |
| C4 | C3 | C8 | H7 | 179.8° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.2° |
| C8 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.4° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.9° |
| C3 | C8 | C7 | H6 | 179.6° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| H3 | C4 | C5 | C6 | 179.9° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H6 | 179.7° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.6° | 179.7° |
| H5 | C6 | C7 | C8 | 179.6° | 179.9° |
| H5 | C6 | C7 | H6 | 0.3° | 0.0° |
| H6 | C7 | C8 | H7 | 0.4° | 0.2° |
| O4 | C9 | O5 | C14 | 162.5° | 180.0° |
| O4 | C9 | C14 | C13 | 22.4° | 0.0° |
| O4 | C9 | O5 | C16 | 139.7° | 0.0° |
| O4 | C9 | C14 | H16 | 143.2° | 120.0° |
| O4 | C9 | C14 | H17 | 98.5° | 120.0° |
| O5 | C9 | C14 | C13 | 140.3° | 180.0° |
| C9 | O5 | C16 | C17 | 91.0° | 180.0° |
| O5 | C9 | C14 | H16 | 19.5° | 60.0° |
| O5 | C9 | C14 | H17 | 98.8° | 60.0° |
| C9 | O5 | C16 | H18 | 30.5° | 60.0° |
| C9 | O5 | C16 | H19 | 147.5° | 60.0° |
| N1 | C10 | C11 | C15 | 128.2° | 119.9° |
| N1 | C10 | C11 | H9 | 115.6° | 120.0° |
| N1 | C10 | C11 | C12 | 135.0° | 65.0° |
| N1 | C10 | C15 | H9 | 117.7° | 120.0° |
| N1 | C10 | C15 | O3 | 54.8° | 20.0° |
| C10 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C10 | C11 | H10 | 13.7° | 55.0° |
| N1 | C10 | C11 | H11 | 103.8° | 175.0° |
| N1 | C10 | C15 | N2 | 124.4° | 160.0° |
| C10 | C11 | C12 | H10 | 121.2° | 120.0° |
| C10 | C11 | C12 | H11 | 121.3° | 120.0° |
| C10 | C11 | C12 | C13 | 170.0° | 180.0° |
| C11 | C10 | C15 | H9 | 116.2° | 120.0° |
| C11 | C10 | C15 | O3 | 71.4° | 100.0° |
| C11 | C10 | N1 | H8 | 9.7° | 120.0° |
| C10 | C11 | H10 | H11 | 116.1° | 120.0° |
| C10 | C11 | C12 | H12 | 49.2° | 60.0° |
| C10 | C11 | C12 | H13 | 69.1° | 59.9° |
| C11 | C10 | N1 | C1 | 170.3° | 59.9° |
| C11 | C10 | C15 | N2 | 109.4° | 80.0° |
| C11 | C12 | C13 | H12 | 120.8° | 119.9° |
| C11 | C12 | C13 | H13 | 120.8° | 120.1° |
| C11 | C12 | C13 | C14 | 155.0° | 180.0° |
| C12 | C11 | C10 | C15 | 96.8° | 175.1° |
| C12 | C11 | C10 | H9 | 19.4° | 55.0° |
| C12 | C11 | H10 | H11 | 116.1° | 120.0° |
| C11 | C12 | H12 | H13 | 117.5° | 120.0° |
| C11 | C12 | C13 | H14 | 84.2° | 60.0° |
| C11 | C12 | C13 | H15 | 34.2° | 60.0° |
| C12 | C13 | C14 | C9 | 157.7° | 180.0° |
| C12 | C13 | C14 | H14 | 120.8° | 120.0° |
| C12 | C13 | C14 | H15 | 120.8° | 120.0° |
| C13 | C12 | C11 | H10 | 68.7° | 60.0° |
| C13 | C12 | C11 | H11 | 48.8° | 60.0° |
| C13 | C12 | H12 | H13 | 117.5° | 120.0° |
| C12 | C13 | H14 | H15 | 117.4° | 120.0° |
| C12 | C13 | C14 | H16 | 81.5° | 60.0° |
| C12 | C13 | C14 | H17 | 36.8° | 60.0° |
| C9 | C14 | C13 | H16 | 120.9° | 120.0° |
| C9 | C14 | C13 | H17 | 120.9° | 120.0° |
| C14 | C9 | O5 | C16 | 57.8° | 180.0° |
| C9 | C14 | C13 | H14 | 81.5° | 60.0° |
| C9 | C14 | C13 | H15 | 36.8° | 60.0° |
| C9 | C14 | H16 | H17 | 117.3° | 120.0° |
| C14 | C13 | C12 | H12 | 34.2° | 60.0° |
| C14 | C13 | C12 | H13 | 84.2° | 60.0° |
| C14 | C13 | H14 | H15 | 117.3° | 120.0° |
| C13 | C14 | H16 | H17 | 117.3° | 120.1° |
| C10 | C15 | O3 | N2 | 179.2° | 180.0° |
| C15 | C10 | N1 | H8 | 137.3° | 120.1° |
| C15 | C10 | C11 | H10 | 141.9° | 65.0° |
| C15 | C10 | C11 | H11 | 24.4° | 55.0° |
| C10 | C15 | N2 | C18 | 178.4° | 180.0° |
| C10 | C15 | N2 | H23 | 1.5° | 0.0° |
| C15 | C10 | N1 | C1 | 42.7° | 60.0° |
| O3 | C15 | C10 | H9 | 172.5° | 140.0° |
| O3 | C15 | N2 | C18 | 0.7° | 0.0° |
| O3 | C15 | N2 | H23 | 179.3° | 180.0° |
| O5 | C16 | C17 | H18 | 121.5° | 119.9° |
| O5 | C16 | C17 | H19 | 121.5° | 120.0° |
| O5 | C16 | H18 | H19 | 115.2° | 120.0° |
| O5 | C16 | C17 | H20 | 180.0° | 60.1° |
| O5 | C16 | C17 | H21 | 60.0° | 60.0° |
| O5 | C16 | C17 | H22 | 60.0° | 180.0° |
| C17 | C16 | H18 | H19 | 115.2° | 120.1° |
| C16 | C17 | H20 | H21 | 120.0° | 120.1° |
| C16 | C17 | H20 | H22 | 120.0° | 120.0° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| H8 | N1 | C10 | H9 | 105.4° | 0.1° |
| H9 | C10 | C11 | H10 | 101.9° | 175.0° |
| H9 | C10 | C11 | H11 | 140.6° | 65.0° |
| H9 | C10 | N1 | C1 | 74.6° | 180.0° |
| H9 | C10 | C15 | N2 | 6.7° | 40.0° |
| H10 | C11 | C12 | H12 | 170.4° | 180.0° |
| H10 | C11 | C12 | H13 | 52.1° | 60.0° |
| H11 | C11 | C12 | H12 | 72.0° | 60.0° |
| H11 | C11 | C12 | H13 | 169.6° | 179.9° |
| H12 | C12 | C13 | H14 | 155.0° | 180.0° |
| H12 | C12 | C13 | H15 | 86.7° | 60.0° |
| H13 | C12 | C13 | H14 | 36.7° | 60.0° |
| H13 | C12 | C13 | H15 | 155.0° | 180.0° |
| H14 | C13 | C14 | H16 | 39.4° | 60.0° |
| H14 | C13 | C14 | H17 | 157.6° | 180.0° |
| H15 | C13 | C14 | H16 | 157.7° | 180.0° |
| H15 | C13 | C14 | H17 | 84.1° | 60.0° |
| H18 | C16 | C17 | H20 | 58.5° | 180.0° |
| H18 | C16 | C17 | H21 | 178.5° | 59.9° |
| H18 | C16 | C17 | H22 | 61.5° | 60.1° |
| H19 | C16 | C17 | H20 | 58.5° | 59.9° |
| H19 | C16 | C17 | H21 | 61.5° | 180.0° |
| H19 | C16 | C17 | H22 | 178.5° | 60.0° |
| H20 | C17 | H21 | H22 | 120.0° | 119.9° |
| C18 | N2 | H23 | C15 | 180.0° | 180.0° |
| N2 | C18 | C19 | C20 | 121.8° | 120.0° |
| N2 | C18 | C19 | H24 | 119.2° | 120.0° |
| N2 | C18 | C20 | H24 | 120.0° | 120.0° |
| N2 | C18 | C19 | O6 | 39.2° | 26.5° |
| N2 | C18 | C20 | C21 | 64.4° | 65.2° |
| N2 | C18 | C20 | H25 | 57.1° | 54.9° |
| N2 | C18 | C20 | H26 | 174.1° | 174.9° |
| N2 | C18 | C19 | N4 | 142.6° | 153.5° |
| H23 | N2 | C18 | C19 | 38.2° | 25.0° |
| H23 | N2 | C18 | C20 | 83.3° | 95.0° |
| H23 | N2 | C18 | H24 | 157.2° | 145.0° |
| C19 | C18 | C20 | H24 | 119.2° | 120.0° |
| C18 | C19 | O6 | N4 | 178.1° | 179.9° |
| C19 | C18 | C20 | C21 | 174.9° | 174.8° |
| C19 | C18 | C20 | H25 | 63.7° | 65.1° |
| C19 | C18 | C20 | H26 | 53.4° | 54.9° |
| C18 | C19 | N4 | C23 | 177.5° | 175.2° |
| C18 | C19 | N4 | C27 | 1.1° | 4.5° |
| C19 | C18 | N2 | C15 | 141.8° | 155.0° |
| C20 | C18 | C19 | O6 | 82.6° | 93.5° |
| C18 | C20 | C21 | H25 | 121.5° | 120.1° |
| C18 | C20 | C21 | H26 | 121.5° | 120.0° |
| C18 | C20 | H25 | H26 | 115.3° | 120.0° |
| C18 | C20 | C21 | C22 | 162.5° | 180.0° |
| C18 | C20 | C21 | H27 | 76.6° | 59.9° |
| C18 | C20 | C21 | H28 | 41.6° | 60.0° |
| C20 | C18 | N2 | C15 | 96.6° | 85.0° |
| C20 | C18 | C19 | N4 | 95.6° | 86.5° |
| H24 | C18 | C19 | O6 | 158.5° | 146.5° |
| H24 | C18 | C20 | C21 | 55.6° | 54.8° |
| H24 | C18 | C20 | H25 | 177.1° | 174.9° |
| H24 | C18 | C20 | H26 | 65.8° | 65.1° |
| H24 | C18 | N2 | C15 | 22.9° | 35.0° |
| H24 | C18 | C19 | N4 | 23.4° | 33.5° |
| O6 | C19 | N4 | C23 | 0.6° | 4.9° |
| O6 | C19 | N4 | C27 | 179.2° | 175.4° |
| C21 | C20 | H25 | H26 | 115.3° | 119.9° |
| C20 | C21 | C22 | H27 | 121.0° | 120.1° |
| C20 | C21 | C22 | H28 | 120.9° | 120.0° |
| C20 | C21 | H27 | H28 | 117.1° | 120.0° |
| C20 | C21 | C22 | O7 | 10.7° | 0.0° |
| C20 | C21 | C22 | N3 | 168.7° | 179.9° |
| H25 | C20 | C21 | C22 | 41.0° | 59.9° |
| H25 | C20 | C21 | H27 | 162.0° | 180.0° |
| H25 | C20 | C21 | H28 | 79.9° | 60.1° |
| H26 | C20 | C21 | C22 | 76.0° | 60.0° |
| H26 | C20 | C21 | H27 | 44.9° | 60.0° |
| H26 | C20 | C21 | H28 | 163.1° | 180.0° |
| C22 | C21 | H27 | H28 | 117.1° | 120.0° |
| C21 | C22 | O7 | N3 | 179.4° | 180.0° |
| C21 | C22 | N3 | H29 | 179.4° | 0.0° |
| C21 | C22 | N3 | H30 | 0.6° | 180.0° |
| H27 | C21 | C22 | O7 | 131.7° | 120.0° |
| H27 | C21 | C22 | N3 | 47.7° | 60.0° |
| H28 | C21 | C22 | O7 | 110.2° | 120.0° |
| H28 | C21 | C22 | N3 | 70.4° | 60.0° |
| O7 | C22 | N3 | H29 | 0.0° | 180.0° |
| O7 | C22 | N3 | H30 | 180.0° | 0.0° |
| C22 | N3 | H29 | H30 | 180.0° | 179.9° |
| C23 | N4 | C27 | C19 | 178.8° | 179.7° |
| N4 | C23 | C24 | C25 | 117.4° | 117.8° |
| N4 | C23 | C24 | H31 | 121.9° | 121.1° |
| N4 | C23 | C25 | H31 | 120.7° | 119.5° |
| N4 | C23 | C24 | O8 | 38.4° | 0.0° |
| N4 | C23 | C25 | C26 | 18.9° | 22.2° |
| N4 | C23 | C25 | H32 | 100.2° | 140.5° |
| N4 | C23 | C25 | H33 | 138.0° | 96.1° |
| C23 | N4 | C27 | C26 | 12.7° | 24.5° |
| C23 | N4 | C27 | H36 | 132.3° | 94.5° |
| C23 | N4 | C27 | H37 | 106.9° | 143.2° |
| N4 | C23 | C24 | N5 | 140.9° | 180.0° |
| C27 | N4 | C23 | C24 | 122.7° | 120.7° |
| C27 | N4 | C23 | C25 | 4.1° | 1.3° |
| C27 | N4 | C23 | H31 | 115.9° | 118.3° |
| N4 | C27 | C26 | C25 | 24.3° | 37.3° |
| N4 | C27 | C26 | H36 | 119.6° | 118.9° |
| N4 | C27 | C26 | H37 | 119.6° | 118.8° |
| N4 | C27 | C26 | H34 | 143.5° | 80.8° |
| N4 | C27 | C26 | H35 | 95.0° | 155.3° |
| N4 | C27 | H36 | H37 | 121.1° | 122.3° |
| C24 | C23 | C25 | H31 | 120.8° | 121.0° |
| C23 | C24 | O8 | N5 | 179.3° | 180.0° |
| C24 | C23 | C25 | C26 | 137.4° | 97.3° |
| C24 | C23 | C25 | H32 | 18.3° | 21.1° |
| C24 | C23 | C25 | H33 | 103.5° | 144.4° |
| C23 | C24 | N5 | C28 | 179.4° | 180.0° |
| C23 | C24 | N5 | H38 | 0.6° | 0.0° |
| C24 | C23 | N4 | C19 | 56.0° | 59.6° |
| C25 | C23 | C24 | O8 | 79.0° | 117.8° |
| C23 | C25 | C26 | H32 | 119.1° | 118.4° |
| C23 | C25 | C26 | H33 | 119.1° | 118.3° |
| C23 | C25 | H32 | H33 | 122.6° | 123.3° |
| C23 | C25 | C26 | C27 | 25.9° | 35.6° |
| C23 | C25 | C26 | H34 | 145.2° | 82.6° |
| C23 | C25 | C26 | H35 | 93.3° | 153.6° |
| C25 | C23 | N4 | C19 | 174.7° | 179.0° |
| C25 | C23 | C24 | N5 | 101.6° | 62.1° |
| H31 | C23 | C24 | O8 | 160.3° | 121.0° |
| H31 | C23 | C25 | C26 | 101.8° | 141.7° |
| H31 | C23 | C25 | H32 | 139.1° | 100.0° |
| H31 | C23 | C25 | H33 | 17.3° | 23.4° |
| H31 | C23 | N4 | C19 | 65.3° | 61.4° |
| H31 | C23 | C24 | N5 | 19.0° | 59.0° |
| O8 | C24 | N5 | C28 | 0.0° | 0.0° |
| O8 | C24 | N5 | H38 | 180.0° | 180.0° |
| C26 | C25 | H32 | H33 | 122.5° | 123.2° |
| C25 | C26 | C27 | H34 | 119.2° | 118.1° |
| C25 | C26 | C27 | H35 | 119.3° | 118.0° |
| C25 | C26 | H34 | H35 | 122.1° | 123.9° |
| C25 | C26 | C27 | H36 | 143.9° | 81.6° |
| C25 | C26 | C27 | H37 | 95.3° | 156.1° |
| H32 | C25 | C26 | C27 | 93.2° | 154.1° |
| H32 | C25 | C26 | H34 | 26.1° | 35.8° |
| H32 | C25 | C26 | H35 | 147.5° | 88.0° |
| H33 | C25 | C26 | C27 | 145.1° | 82.7° |
| H33 | C25 | C26 | H34 | 95.7° | 159.0° |
| H33 | C25 | C26 | H35 | 25.8° | 35.2° |
| C27 | C26 | H34 | H35 | 122.2° | 123.9° |
| C26 | C27 | H36 | H37 | 121.1° | 122.4° |
| C26 | C27 | N4 | C19 | 168.5° | 155.8° |
| H34 | C26 | C27 | H36 | 96.8° | 160.3° |
| H34 | C26 | C27 | H37 | 23.9° | 37.9° |
| H35 | C26 | C27 | H36 | 24.7° | 36.4° |
| H35 | C26 | C27 | H37 | 145.4° | 86.0° |
| H36 | C27 | N4 | C19 | 48.9° | 85.2° |
| H37 | C27 | N4 | C19 | 71.9° | 37.0° |
| C28 | N5 | H38 | C24 | 180.0° | 180.0° |
| N5 | C28 | C29 | C30 | 123.3° | 120.0° |
| N5 | C28 | C29 | H39 | 117.4° | 120.0° |
| N5 | C28 | C30 | H39 | 120.0° | 120.0° |
| N5 | C28 | C29 | O9 | 20.1° | 0.0° |
| N5 | C28 | C29 | O10 | 159.3° | 180.0° |
| N5 | C28 | C30 | C31 | 94.6° | 63.1° |
| N5 | C28 | C30 | H40 | 26.4° | 56.9° |
| N5 | C28 | C30 | H41 | 144.4° | 176.9° |
| H38 | N5 | C28 | C29 | 116.2° | 95.0° |
| H38 | N5 | C28 | C30 | 6.7° | 24.9° |
| H38 | N5 | C28 | H39 | 126.7° | 145.0° |
| C29 | C28 | C30 | H39 | 119.1° | 120.0° |
| C28 | C29 | O9 | O10 | 179.4° | 180.0° |
| C29 | C28 | C30 | C31 | 144.6° | 176.9° |
| C29 | C28 | C30 | H40 | 94.4° | 63.1° |
| C29 | C28 | C30 | H41 | 23.6° | 56.9° |
| C28 | C29 | O10 | H49 | 179.4° | 180.0° |
| C29 | C28 | N5 | C24 | 63.8° | 85.0° |
| C30 | C28 | C29 | O9 | 103.2° | 120.0° |
| C30 | C28 | C29 | O10 | 77.5° | 60.0° |
| C28 | C30 | C31 | H40 | 121.0° | 120.1° |
| C28 | C30 | C31 | H41 | 121.0° | 120.0° |
| C28 | C30 | H40 | H41 | 117.0° | 120.1° |
| C28 | C30 | C31 | C32 | 157.4° | 173.5° |
| C28 | C30 | C31 | C33 | 25.4° | 66.5° |
| C28 | C30 | C31 | H42 | 88.0° | 53.5° |
| C30 | C28 | N5 | C24 | 173.3° | 155.0° |
| H39 | C28 | C29 | O9 | 137.5° | 120.0° |
| H39 | C28 | C29 | O10 | 41.9° | 60.0° |
| H39 | C28 | C30 | C31 | 25.5° | 56.9° |
| H39 | C28 | C30 | H40 | 146.5° | 177.0° |
| H39 | C28 | C30 | H41 | 95.5° | 63.0° |
| H39 | C28 | N5 | C24 | 53.3° | 35.0° |
| O9 | C29 | O10 | H49 | 0.0° | 0.0° |
| C31 | C30 | H40 | H41 | 116.9° | 119.9° |
| C30 | C31 | C32 | C33 | 131.8° | 120.0° |
| C30 | C31 | C32 | H42 | 114.2° | 120.0° |
| C30 | C31 | C33 | H42 | 113.5° | 120.0° |
| C30 | C31 | C32 | H43 | 180.0° | 64.9° |
| C30 | C31 | C32 | H44 | 60.0° | 175.0° |
| C30 | C31 | C32 | H45 | 60.0° | 55.1° |
| C30 | C31 | C33 | H46 | 180.0° | 60.0° |
| C30 | C31 | C33 | H47 | 60.0° | 180.0° |
| C30 | C31 | C33 | H48 | 60.0° | 60.0° |
| H40 | C30 | C31 | C32 | 81.6° | 53.4° |
| H40 | C30 | C31 | C33 | 146.4° | 173.4° |
| H40 | C30 | C31 | H42 | 33.0° | 66.6° |
| H41 | C30 | C31 | C32 | 36.4° | 66.5° |
| H41 | C30 | C31 | C33 | 95.6° | 53.5° |
| H41 | C30 | C31 | H42 | 151.0° | 173.5° |
| C32 | C31 | C33 | H42 | 114.6° | 120.0° |
| C31 | C32 | H43 | H44 | 120.0° | 120.1° |
| C31 | C32 | H43 | H45 | 120.0° | 120.0° |
| C31 | C32 | H44 | H45 | 120.0° | 120.0° |
| C32 | C31 | C33 | H46 | 48.2° | 180.0° |
| C32 | C31 | C33 | H47 | 71.8° | 60.0° |
| C32 | C31 | C33 | H48 | 168.2° | 60.0° |
| C33 | C31 | C32 | H43 | 48.2° | 55.1° |
| C33 | C31 | C32 | H44 | 168.2° | 64.9° |
| C33 | C31 | C32 | H45 | 71.8° | 175.1° |
| C31 | C33 | H46 | H47 | 120.0° | 120.0° |
| C31 | C33 | H46 | H48 | 120.0° | 120.1° |
| C31 | C33 | H47 | H48 | 120.0° | 120.0° |
| H42 | C31 | C32 | H43 | 65.8° | 175.1° |
| H42 | C31 | C32 | H44 | 54.2° | 55.0° |
| H42 | C31 | C32 | H45 | 174.2° | 64.9° |
| H42 | C31 | C33 | H46 | 66.5° | 60.0° |
| H42 | C31 | C33 | H47 | 173.5° | 60.0° |
| H42 | C31 | C33 | H48 | 53.5° | 179.9° |
| H43 | C32 | H44 | H45 | 120.0° | 119.9° |
| H46 | C33 | H47 | H48 | 120.0° | 120.0° |
