PRD_001098
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | sing | 1.45Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | C6 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | N1 | sing | 1.46Å | 1.49Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | O4 | sing | 1.36Å | 1.41Å | |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| O4 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| N2 | C22 | sing | 1.46Å | 1.46Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C22 | C24 | sing | 1.53Å | 1.55Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | O5 | doub | 1.21Å | 1.22Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | N3 | sing | 1.47Å | 1.45Å | |
| C35 | C25 | sing | 1.51Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.57Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| O6 | C27 | sing | 1.43Å | 1.42Å | |
| C27 | C34 | sing | 1.51Å | 1.53Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| O6 | H33 | sing | 0.97Å | 0.95Å | |
| O7 | C28 | doub | 1.21Å | 1.23Å | |
| C28 | N4 | sing | 1.34Å | 1.34Å | |
| C29 | N4 | sing | 1.40Å | 1.39Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C34 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | H35 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | H36 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | H37 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | H38 | sing | 1.08Å | 1.08Å | |
| O8 | C35 | doub | 1.21Å | 1.22Å | |
| N3 | H39 | sing | 0.97Å | 1.00Å | |
| N5 | C36 | sing | 1.47Å | 1.49Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.55Å | |
| C36 | H41 | sing | 1.09Å | 1.10Å | |
| C36 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C37 | C42 | sing | 1.38Å | 1.42Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.43Å | Aromatic |
| C38 | H43 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.42Å | Aromatic |
| C39 | H44 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.38Å | 1.42Å | Aromatic |
| C40 | H45 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | doub | 1.38Å | 1.42Å | Aromatic |
| C41 | H46 | sing | 1.08Å | 1.08Å | |
| C42 | H47 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| C23 | N3 | sing | 1.35Å | 1.50Å | |
| C35 | N5 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 125.1° | 120.0° |
| O1 | C1 | N1 | 123.4° | 120.0° |
| C1 | O2 | C2 | 120.8° | 117.0° |
| O2 | C1 | N1 | 111.5° | 120.0° |
| O2 | C2 | C3 | 112.7° | 109.5° |
| O2 | C2 | C4 | 112.4° | 109.5° |
| O2 | C2 | C5 | 104.0° | 109.5° |
| C3 | C2 | C4 | 110.1° | 109.5° |
| C3 | C2 | C5 | 108.0° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.4° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C4 | C2 | C5 | 109.3° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.5° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.4° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.4° |
| H4 | C4 | H6 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H9 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| O3 | C6 | C7 | 118.0° | 120.0° |
| O3 | C6 | N2 | 124.7° | 120.0° |
| C6 | C7 | C8 | 110.7° | 109.5° |
| C6 | C7 | N1 | 107.5° | 109.5° |
| C6 | C7 | H10 | 108.7° | 109.4° |
| C7 | C6 | N2 | 117.3° | 120.0° |
| C8 | C7 | N1 | 112.3° | 109.5° |
| C8 | C7 | H10 | 108.4° | 109.5° |
| C7 | C8 | C9 | 110.2° | 109.4° |
| C7 | C8 | H12 | 109.3° | 109.4° |
| C7 | C8 | H13 | 109.3° | 109.5° |
| N1 | C7 | H10 | 109.2° | 109.5° |
| C7 | N1 | H11 | 119.1° | 120.0° |
| C7 | N1 | C1 | 121.7° | 120.0° |
| H11 | N1 | C1 | 119.1° | 119.9° |
| C9 | C8 | H12 | 109.3° | 109.5° |
| C9 | C8 | H13 | 109.3° | 109.5° |
| C8 | C9 | C14 | 119.5° | 119.9° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| C14 | C9 | C10 | 119.3° | 120.1° |
| C9 | C14 | C13 | 120.5° | 120.1° |
| C9 | C14 | H17 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H14 | 119.9° | 119.9° |
| C11 | C10 | H14 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.5° | 119.9° |
| C10 | C11 | H15 | 119.8° | 120.1° |
| C12 | C11 | H15 | 119.7° | 120.0° |
| C11 | C12 | C13 | 118.8° | 119.9° |
| C11 | C12 | O4 | 124.1° | 120.0° |
| C13 | C12 | O4 | 117.1° | 120.1° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | H16 | 119.7° | 120.0° |
| C12 | O4 | C15 | 124.7° | 117.0° |
| C14 | C13 | H16 | 119.7° | 120.0° |
| C13 | C14 | H17 | 119.7° | 119.9° |
| O4 | C15 | C16 | 113.8° | 109.5° |
| O4 | C15 | H18 | 108.4° | 109.5° |
| O4 | C15 | H19 | 108.4° | 109.4° |
| C16 | C15 | H18 | 108.4° | 109.5° |
| C16 | C15 | H19 | 108.4° | 109.5° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | C21 | 120.0° | 120.0° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| C17 | C16 | C21 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H20 | 119.9° | 120.0° |
| C16 | C21 | C20 | 120.4° | 119.9° |
| C16 | C21 | H24 | 119.8° | 120.0° |
| C18 | C17 | H20 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C17 | C18 | H21 | 120.0° | 120.0° |
| C19 | C18 | H21 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H22 | 120.0° | 120.0° |
| C20 | C19 | H22 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C19 | C20 | H23 | 120.1° | 120.0° |
| C21 | C20 | H23 | 120.1° | 119.9° |
| C20 | C21 | H24 | 119.8° | 120.1° |
| C22 | N2 | H25 | 118.5° | 120.0° |
| N2 | C22 | C23 | 112.4° | 109.5° |
| N2 | C22 | C24 | 108.5° | 109.5° |
| N2 | C22 | H26 | 108.7° | 109.5° |
| C22 | N2 | C6 | 122.9° | 120.0° |
| H25 | N2 | C6 | 118.5° | 120.0° |
| C23 | C22 | C24 | 111.1° | 109.4° |
| C23 | C22 | H26 | 108.2° | 109.4° |
| C22 | C23 | O5 | 120.4° | 120.0° |
| C22 | C23 | N3 | 118.2° | 120.0° |
| C24 | C22 | H26 | 107.6° | 109.4° |
| C22 | C24 | H27 | 109.5° | 109.5° |
| C22 | C24 | H28 | 109.5° | 109.5° |
| C22 | C24 | H29 | 109.5° | 109.5° |
| O5 | C23 | N3 | 121.4° | 120.0° |
| H27 | C24 | H28 | 109.5° | 109.4° |
| H27 | C24 | H29 | 109.4° | 109.5° |
| H28 | C24 | H29 | 109.4° | 109.5° |
| N3 | C25 | C35 | 110.0° | 109.4° |
| N3 | C25 | C26 | 114.2° | 109.5° |
| N3 | C25 | H30 | 108.4° | 109.4° |
| C25 | N3 | H39 | 120.5° | 120.1° |
| C25 | N3 | C23 | 119.0° | 120.0° |
| C35 | C25 | C26 | 109.4° | 109.5° |
| C35 | C25 | H30 | 107.5° | 109.5° |
| C25 | C35 | O8 | 117.1° | 120.0° |
| C25 | C35 | N5 | 120.4° | 120.0° |
| C26 | C25 | H30 | 107.2° | 109.5° |
| C25 | C26 | C27 | 119.2° | 109.5° |
| C25 | C26 | H31 | 107.0° | 109.5° |
| C25 | C26 | H32 | 107.0° | 109.4° |
| C27 | C26 | H31 | 107.0° | 109.5° |
| C27 | C26 | H32 | 107.0° | 109.5° |
| C26 | C27 | O6 | 108.5° | 110.5° |
| C26 | C27 | C34 | 117.4° | 110.5° |
| C26 | C27 | C28 | 114.1° | 110.5° |
| H31 | C26 | H32 | 109.4° | 109.5° |
| O6 | C27 | C34 | 111.0° | 110.6° |
| O6 | C27 | C28 | 102.4° | 110.6° |
| C27 | O6 | H33 | 109.5° | 114.0° |
| C34 | C27 | C28 | 102.3° | 104.0° |
| C27 | C34 | C29 | 106.0° | 106.4° |
| C27 | C34 | C33 | 133.1° | 132.8° |
| C27 | C28 | O7 | 124.0° | 126.4° |
| C27 | C28 | N4 | 109.8° | 107.1° |
| O7 | C28 | N4 | 126.2° | 126.5° |
| C28 | N4 | C29 | 110.1° | 112.3° |
| C28 | N4 | H34 | 125.0° | 123.8° |
| C29 | N4 | H34 | 125.0° | 123.9° |
| N4 | C29 | C34 | 111.9° | 110.2° |
| N4 | C29 | C30 | 125.0° | 130.9° |
| C34 | C29 | C30 | 123.1° | 118.9° |
| C29 | C34 | C33 | 120.9° | 120.8° |
| C29 | C30 | C31 | 116.8° | 120.2° |
| C29 | C30 | H35 | 121.6° | 119.9° |
| C31 | C30 | H35 | 121.6° | 120.0° |
| C30 | C31 | C32 | 120.5° | 120.3° |
| C30 | C31 | H36 | 119.8° | 119.8° |
| C32 | C31 | H36 | 119.8° | 119.9° |
| C31 | C32 | C33 | 121.6° | 119.9° |
| C31 | C32 | H37 | 119.2° | 120.1° |
| C33 | C32 | H37 | 119.2° | 120.1° |
| C32 | C33 | C34 | 117.1° | 119.9° |
| C32 | C33 | H38 | 121.4° | 120.0° |
| C34 | C33 | H38 | 121.5° | 120.1° |
| O8 | C35 | N5 | 122.5° | 120.0° |
| H39 | N3 | C23 | 120.5° | 119.9° |
| C36 | N5 | H40 | 119.2° | 120.0° |
| N5 | C36 | C37 | 110.6° | 109.5° |
| N5 | C36 | H41 | 109.2° | 109.4° |
| N5 | C36 | H42 | 109.2° | 109.4° |
| C36 | N5 | C35 | 121.7° | 120.0° |
| H40 | N5 | C35 | 119.2° | 120.0° |
| C37 | C36 | H41 | 109.2° | 109.5° |
| C37 | C36 | H42 | 109.2° | 109.5° |
| C36 | C37 | C38 | 120.4° | 120.0° |
| C36 | C37 | C42 | 120.2° | 120.0° |
| H41 | C36 | H42 | 109.4° | 109.4° |
| C38 | C37 | C42 | 119.4° | 120.0° |
| C37 | C38 | C39 | 120.2° | 120.0° |
| C37 | C38 | H43 | 119.9° | 120.1° |
| C37 | C42 | C41 | 120.4° | 120.0° |
| C37 | C42 | H47 | 119.8° | 120.0° |
| C39 | C38 | H43 | 119.9° | 119.9° |
| C38 | C39 | C40 | 120.2° | 120.0° |
| C38 | C39 | H44 | 119.9° | 120.0° |
| C40 | C39 | H44 | 119.9° | 120.0° |
| C39 | C40 | C41 | 119.7° | 120.0° |
| C39 | C40 | H45 | 120.2° | 120.0° |
| C41 | C40 | H45 | 120.2° | 120.0° |
| C40 | C41 | C42 | 120.2° | 120.0° |
| C40 | C41 | H46 | 119.9° | 120.0° |
| C42 | C41 | H46 | 119.9° | 120.0° |
| C41 | C42 | H47 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.1° | 179.7° |
| O1 | C1 | O2 | C2 | 0.7° | 0.0° |
| O1 | C1 | N1 | C7 | 0.4° | 0.0° |
| O1 | C1 | N1 | H11 | 179.6° | 180.0° |
| C1 | O2 | C2 | C3 | 64.1° | 60.0° |
| C1 | O2 | C2 | C4 | 61.1° | 180.0° |
| C1 | O2 | C2 | C5 | 179.2° | 60.0° |
| O2 | C1 | N1 | C7 | 178.7° | 179.7° |
| O2 | C1 | N1 | H11 | 1.3° | 0.3° |
| O2 | C2 | C3 | C4 | 126.4° | 120.0° |
| O2 | C2 | C3 | C5 | 114.2° | 120.0° |
| O2 | C2 | C4 | C5 | 114.9° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.1° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.0° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.0° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C2 | O2 | C1 | N1 | 178.4° | 179.7° |
| C3 | C2 | C4 | C5 | 118.5° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 119.9° | 120.0° |
| C3 | C2 | C4 | H4 | 53.5° | 180.0° |
| C3 | C2 | C4 | H5 | 173.4° | 60.0° |
| C3 | C2 | C4 | H6 | 66.6° | 60.0° |
| C3 | C2 | C5 | H7 | 60.1° | 60.0° |
| C3 | C2 | C5 | H8 | 59.9° | 60.0° |
| C3 | C2 | C5 | H9 | 179.9° | 180.0° |
| C4 | C2 | C3 | H1 | 53.6° | 60.0° |
| C4 | C2 | C3 | H2 | 66.4° | 60.0° |
| C4 | C2 | C3 | H3 | 173.6° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 120.1° |
| C4 | C2 | C5 | H7 | 59.7° | 180.0° |
| C4 | C2 | C5 | H8 | 179.7° | 60.0° |
| C4 | C2 | C5 | H9 | 60.3° | 60.0° |
| C5 | C2 | C3 | H1 | 65.8° | 180.0° |
| C5 | C2 | C3 | H2 | 174.2° | 60.0° |
| C5 | C2 | C3 | H3 | 54.3° | 60.0° |
| C5 | C2 | C4 | H4 | 65.0° | 60.0° |
| C5 | C2 | C4 | H5 | 54.9° | 60.0° |
| C5 | C2 | C4 | H6 | 174.9° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 120.0° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 119.9° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| O3 | C6 | C7 | N2 | 178.2° | 180.0° |
| O3 | C6 | C7 | C8 | 68.7° | 100.0° |
| O3 | C6 | C7 | N1 | 54.3° | 20.0° |
| O3 | C6 | C7 | H10 | 172.4° | 140.0° |
| O3 | C6 | N2 | C22 | 0.5° | 0.0° |
| O3 | C6 | N2 | H25 | 179.5° | 180.0° |
| C6 | C7 | C8 | N1 | 120.2° | 120.0° |
| C6 | C7 | C8 | H10 | 119.1° | 119.9° |
| C6 | C7 | N1 | H10 | 117.8° | 120.0° |
| C6 | C7 | N1 | H11 | 122.0° | 120.0° |
| C6 | C7 | C8 | C9 | 176.5° | 175.0° |
| C6 | C7 | C8 | H12 | 63.4° | 65.0° |
| C6 | C7 | C8 | H13 | 56.4° | 55.0° |
| C7 | C6 | N2 | C22 | 177.5° | 180.0° |
| C7 | C6 | N2 | H25 | 2.5° | 0.1° |
| C6 | C7 | N1 | C1 | 58.0° | 60.0° |
| C8 | C7 | N1 | H10 | 120.2° | 120.0° |
| C8 | C7 | N1 | H11 | 0.0° | 120.0° |
| C7 | C8 | C9 | H12 | 120.1° | 119.9° |
| C7 | C8 | C9 | H13 | 120.1° | 120.0° |
| C7 | C8 | H12 | H13 | 119.7° | 120.0° |
| C7 | C8 | C9 | C14 | 81.2° | 90.0° |
| C7 | C8 | C9 | C10 | 98.8° | 89.8° |
| C8 | C7 | N1 | C1 | 180.0° | 60.0° |
| C8 | C7 | C6 | N2 | 113.2° | 79.9° |
| C7 | N1 | H11 | C1 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 63.3° | 65.0° |
| N1 | C7 | C8 | H12 | 56.8° | 55.0° |
| N1 | C7 | C8 | H13 | 176.6° | 175.0° |
| N1 | C7 | C6 | N2 | 123.8° | 160.0° |
| H10 | C7 | N1 | H11 | 120.2° | 0.0° |
| H10 | C7 | C8 | C9 | 57.4° | 55.1° |
| H10 | C7 | C8 | H12 | 177.5° | 175.0° |
| H10 | C7 | C8 | H13 | 62.7° | 65.0° |
| H10 | C7 | N1 | C1 | 59.8° | 180.0° |
| H10 | C7 | C6 | N2 | 5.7° | 40.0° |
| C9 | C8 | H12 | H13 | 119.6° | 120.1° |
| C8 | C9 | C14 | C10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | H14 | 0.1° | 0.1° |
| C8 | C9 | C14 | C13 | 179.9° | 179.7° |
| C8 | C9 | C14 | H17 | 0.0° | 0.1° |
| H12 | C8 | C9 | C14 | 158.7° | 29.9° |
| H12 | C8 | C9 | C10 | 21.3° | 150.3° |
| H13 | C8 | C9 | C14 | 38.9° | 150.0° |
| H13 | C8 | C9 | C10 | 141.1° | 30.2° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C14 | C9 | C10 | H14 | 179.9° | 179.7° |
| C9 | C14 | C13 | C12 | 0.1° | 0.5° |
| C9 | C14 | C13 | H17 | 180.0° | 179.8° |
| C9 | C14 | C13 | H16 | 179.9° | 179.8° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.5° |
| C10 | C9 | C14 | H17 | 180.0° | 179.7° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | O4 | 179.4° | 179.9° |
| H14 | C10 | C11 | C12 | 180.0° | 180.0° |
| H14 | C10 | C11 | H15 | 0.0° | 0.0° |
| C11 | C12 | C13 | O4 | 179.5° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C11 | C12 | C13 | H16 | 179.9° | 180.0° |
| C11 | C12 | O4 | C15 | 3.1° | 180.0° |
| H15 | C11 | C12 | C13 | 179.9° | 180.0° |
| H15 | C11 | C12 | O4 | 0.7° | 0.1° |
| C12 | C13 | C14 | H16 | 180.0° | 179.8° |
| C12 | C13 | C14 | H17 | 179.9° | 179.7° |
| C13 | C12 | O4 | C15 | 176.4° | 0.1° |
| O4 | C12 | C13 | C14 | 179.4° | 179.8° |
| O4 | C12 | C13 | H16 | 0.6° | 0.1° |
| C12 | O4 | C15 | C16 | 75.3° | 180.0° |
| C12 | O4 | C15 | H18 | 164.1° | 59.9° |
| C12 | O4 | C15 | H19 | 45.3° | 60.0° |
| H16 | C13 | C14 | H17 | 0.1° | 0.1° |
| O4 | C15 | C16 | H18 | 120.6° | 120.0° |
| O4 | C15 | C16 | H19 | 120.6° | 120.0° |
| O4 | C15 | H18 | H19 | 118.0° | 120.0° |
| O4 | C15 | C16 | C17 | 39.3° | 89.7° |
| O4 | C15 | C16 | C21 | 140.6° | 90.1° |
| C16 | C15 | H18 | H19 | 118.0° | 120.0° |
| C15 | C16 | C17 | C21 | 179.9° | 179.8° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | H20 | 0.1° | 0.1° |
| C15 | C16 | C21 | C20 | 179.9° | 179.7° |
| C15 | C16 | C21 | H24 | 0.1° | 0.1° |
| H18 | C15 | C16 | C17 | 81.3° | 150.2° |
| H18 | C15 | C16 | C21 | 98.7° | 30.0° |
| H19 | C15 | C16 | C17 | 159.9° | 30.2° |
| H19 | C15 | C16 | C21 | 20.0° | 150.0° |
| C16 | C17 | C18 | H20 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H21 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | C21 | H24 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.0° | 0.2° |
| C21 | C16 | C17 | H20 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | H24 | 180.0° | 179.8° |
| C16 | C21 | C20 | H23 | 180.0° | 179.7° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H22 | 179.9° | 179.9° |
| H20 | C17 | C18 | C19 | 180.0° | 179.9° |
| H20 | C17 | C18 | H21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H22 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C18 | C19 | C20 | H23 | 179.9° | 180.0° |
| H21 | C18 | C19 | C20 | 179.9° | 180.0° |
| H21 | C18 | C19 | H22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H23 | 180.0° | 179.8° |
| C19 | C20 | C21 | H24 | 179.9° | 179.7° |
| H22 | C19 | C20 | C21 | 179.9° | 179.8° |
| H22 | C19 | C20 | H23 | 0.1° | 0.0° |
| H23 | C20 | C21 | H24 | 0.1° | 0.1° |
| C22 | N2 | H25 | C6 | 180.0° | 180.0° |
| N2 | C22 | C23 | C24 | 121.8° | 120.0° |
| N2 | C22 | C23 | H26 | 120.2° | 120.1° |
| N2 | C22 | C24 | H26 | 117.5° | 120.1° |
| N2 | C22 | C23 | O5 | 41.1° | 0.0° |
| N2 | C22 | C24 | H27 | 180.0° | 180.0° |
| N2 | C22 | C24 | H28 | 60.0° | 60.0° |
| N2 | C22 | C24 | H29 | 60.0° | 60.0° |
| N2 | C22 | C23 | N3 | 139.9° | 180.0° |
| H25 | N2 | C22 | C23 | 86.5° | 25.0° |
| H25 | N2 | C22 | C24 | 36.8° | 95.0° |
| H25 | N2 | C22 | H26 | 153.6° | 145.0° |
| C23 | C22 | C24 | H26 | 118.4° | 119.9° |
| C22 | C23 | O5 | N3 | 178.9° | 180.0° |
| C23 | C22 | C24 | H27 | 55.9° | 60.0° |
| C23 | C22 | C24 | H28 | 175.9° | 180.0° |
| C23 | C22 | C24 | H29 | 64.1° | 60.1° |
| C22 | C23 | N3 | C25 | 168.8° | 180.0° |
| C22 | C23 | N3 | H39 | 11.2° | 0.0° |
| C23 | C22 | N2 | C6 | 93.5° | 155.0° |
| C24 | C22 | C23 | O5 | 80.7° | 120.0° |
| C22 | C24 | H27 | H28 | 120.0° | 120.0° |
| C22 | C24 | H27 | H29 | 120.0° | 120.1° |
| C22 | C24 | H28 | H29 | 120.0° | 120.0° |
| C24 | C22 | N2 | C6 | 143.2° | 85.0° |
| C24 | C22 | C23 | N3 | 98.3° | 60.0° |
| H26 | C22 | C23 | O5 | 161.3° | 120.0° |
| H26 | C22 | C24 | H27 | 62.5° | 59.9° |
| H26 | C22 | C24 | H28 | 57.5° | 60.0° |
| H26 | C22 | C24 | H29 | 177.5° | 180.0° |
| H26 | C22 | N2 | C6 | 26.4° | 35.0° |
| H26 | C22 | C23 | N3 | 19.7° | 59.9° |
| O5 | C23 | N3 | C25 | 10.2° | 0.0° |
| O5 | C23 | N3 | H39 | 169.9° | 180.0° |
| H27 | C24 | H28 | H29 | 120.0° | 120.0° |
| N3 | C25 | C35 | C26 | 126.1° | 120.0° |
| N3 | C25 | C35 | H30 | 117.9° | 119.9° |
| N3 | C25 | C26 | H30 | 120.1° | 120.0° |
| N3 | C25 | C26 | C27 | 51.9° | 65.0° |
| N3 | C25 | C26 | H31 | 69.5° | 55.0° |
| N3 | C25 | C26 | H32 | 173.3° | 175.0° |
| N3 | C25 | C35 | O8 | 28.0° | 0.0° |
| C25 | N3 | H39 | C23 | 180.0° | 180.0° |
| N3 | C25 | C35 | N5 | 152.3° | 180.0° |
| C35 | C25 | C26 | H30 | 116.3° | 120.1° |
| C35 | C25 | C26 | C27 | 175.6° | 175.1° |
| C35 | C25 | C26 | H31 | 54.2° | 65.0° |
| C35 | C25 | C26 | H32 | 63.0° | 55.1° |
| C25 | C35 | O8 | N5 | 179.6° | 180.0° |
| C35 | C25 | N3 | H39 | 72.4° | 25.0° |
| C25 | C35 | N5 | C36 | 179.0° | 180.0° |
| C25 | C35 | N5 | H40 | 1.0° | 0.0° |
| C35 | C25 | N3 | C23 | 107.6° | 155.0° |
| C25 | C26 | C27 | H31 | 121.4° | 120.0° |
| C25 | C26 | C27 | H32 | 121.4° | 120.0° |
| C25 | C26 | H31 | H32 | 115.6° | 120.0° |
| C25 | C26 | C27 | O6 | 175.4° | 62.4° |
| C25 | C26 | C27 | C34 | 48.6° | 174.9° |
| C25 | C26 | C27 | C28 | 71.1° | 60.4° |
| C26 | C25 | C35 | O8 | 98.1° | 120.0° |
| C26 | C25 | N3 | H39 | 51.0° | 95.0° |
| C26 | C25 | N3 | C23 | 129.1° | 85.0° |
| C26 | C25 | C35 | N5 | 81.6° | 60.0° |
| H30 | C25 | C26 | C27 | 68.2° | 55.0° |
| H30 | C25 | C26 | H31 | 170.4° | 174.9° |
| H30 | C25 | C26 | H32 | 53.2° | 65.0° |
| H30 | C25 | C35 | O8 | 145.9° | 119.9° |
| H30 | C25 | N3 | H39 | 170.3° | 145.0° |
| H30 | C25 | N3 | C23 | 9.7° | 35.0° |
| H30 | C25 | C35 | N5 | 34.5° | 60.1° |
| C27 | C26 | H31 | H32 | 115.6° | 120.0° |
| C26 | C27 | O6 | C34 | 130.5° | 122.6° |
| C26 | C27 | O6 | C28 | 121.0° | 122.7° |
| C26 | C27 | C34 | C28 | 125.7° | 118.6° |
| C26 | C27 | O6 | H33 | 98.8° | 180.0° |
| C26 | C27 | C28 | O7 | 52.1° | 61.4° |
| C26 | C27 | C28 | N4 | 128.6° | 118.6° |
| C26 | C27 | C34 | C29 | 126.7° | 118.6° |
| C26 | C27 | C34 | C33 | 54.5° | 61.4° |
| H31 | C26 | C27 | O6 | 63.2° | 57.6° |
| H31 | C26 | C27 | C34 | 170.0° | 65.1° |
| H31 | C26 | C27 | C28 | 50.3° | 179.7° |
| H32 | C26 | C27 | O6 | 54.0° | 177.7° |
| H32 | C26 | C27 | C34 | 72.8° | 55.0° |
| H32 | C26 | C27 | C28 | 167.5° | 59.6° |
| O6 | C27 | C34 | C28 | 108.6° | 118.7° |
| O6 | C27 | C28 | O7 | 64.9° | 61.3° |
| O6 | C27 | C28 | N4 | 114.4° | 118.7° |
| O6 | C27 | C34 | C29 | 107.6° | 118.7° |
| O6 | C27 | C34 | C33 | 71.1° | 61.3° |
| C34 | C27 | O6 | H33 | 130.8° | 57.3° |
| C34 | C27 | C28 | O7 | 180.0° | 180.0° |
| C34 | C27 | C28 | N4 | 0.7° | 0.0° |
| C27 | C34 | C29 | N4 | 1.0° | 0.0° |
| C27 | C34 | C29 | C33 | 178.9° | 180.0° |
| C27 | C34 | C29 | C30 | 180.0° | 180.0° |
| C27 | C34 | C33 | C32 | 179.4° | 180.0° |
| C27 | C34 | C33 | H38 | 0.6° | 0.1° |
| C28 | C27 | O6 | H33 | 22.2° | 57.3° |
| C27 | C28 | O7 | N4 | 179.3° | 180.0° |
| C27 | C28 | N4 | C29 | 0.1° | 0.0° |
| C27 | C28 | N4 | H34 | 179.9° | 180.0° |
| C28 | C27 | C34 | C29 | 1.0° | 0.0° |
| C28 | C27 | C34 | C33 | 179.7° | 180.0° |
| O7 | C28 | N4 | C29 | 179.4° | 179.9° |
| O7 | C28 | N4 | H34 | 0.6° | 0.0° |
| C28 | N4 | C29 | H34 | 180.0° | 179.9° |
| C28 | N4 | C29 | C34 | 0.6° | 0.0° |
| C28 | N4 | C29 | C30 | 179.6° | 180.0° |
| N4 | C29 | C34 | C30 | 179.0° | 180.0° |
| N4 | C29 | C30 | C31 | 179.7° | 179.9° |
| N4 | C29 | C30 | H35 | 0.3° | 0.0° |
| N4 | C29 | C34 | C33 | 180.0° | 180.0° |
| H34 | N4 | C29 | C34 | 179.4° | 180.0° |
| H34 | N4 | C29 | C30 | 0.4° | 0.1° |
| C34 | C29 | C30 | C31 | 0.8° | 0.0° |
| C34 | C29 | C30 | H35 | 179.2° | 180.0° |
| C29 | C34 | C33 | C32 | 0.8° | 0.0° |
| C29 | C34 | C33 | H38 | 179.2° | 180.0° |
| C29 | C30 | C31 | H35 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.5° | 0.0° |
| C29 | C30 | C31 | H36 | 179.5° | 180.0° |
| C30 | C29 | C34 | C33 | 1.0° | 0.0° |
| C30 | C31 | C32 | H36 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.4° | 0.0° |
| C30 | C31 | C32 | H37 | 179.6° | 180.0° |
| H35 | C30 | C31 | C32 | 179.5° | 180.0° |
| H35 | C30 | C31 | H36 | 0.5° | 0.0° |
| C31 | C32 | C33 | H37 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.6° | 0.0° |
| C31 | C32 | C33 | H38 | 179.5° | 179.9° |
| H36 | C31 | C32 | C33 | 179.6° | 180.0° |
| H36 | C31 | C32 | H37 | 0.4° | 0.0° |
| C32 | C33 | C34 | H38 | 180.0° | 179.9° |
| H37 | C32 | C33 | C34 | 179.4° | 180.0° |
| H37 | C32 | C33 | H38 | 0.6° | 0.0° |
| O8 | C35 | N5 | C36 | 0.6° | 0.0° |
| O8 | C35 | N5 | H40 | 179.4° | 180.0° |
| C36 | N5 | H40 | C35 | 180.0° | 180.0° |
| N5 | C36 | C37 | H41 | 120.2° | 120.0° |
| N5 | C36 | C37 | H42 | 120.2° | 120.0° |
| N5 | C36 | H41 | H42 | 119.5° | 119.9° |
| N5 | C36 | C37 | C38 | 76.6° | 90.0° |
| N5 | C36 | C37 | C42 | 103.6° | 90.3° |
| H40 | N5 | C36 | C37 | 81.2° | 0.0° |
| H40 | N5 | C36 | H41 | 39.0° | 120.1° |
| H40 | N5 | C36 | H42 | 158.6° | 120.0° |
| C37 | C36 | H41 | H42 | 119.5° | 120.0° |
| C36 | C37 | C38 | C42 | 179.8° | 179.7° |
| C36 | C37 | C38 | C39 | 180.0° | 180.0° |
| C36 | C37 | C38 | H43 | 0.0° | 0.0° |
| C36 | C37 | C42 | C41 | 179.9° | 179.8° |
| C36 | C37 | C42 | H47 | 0.1° | 0.0° |
| C37 | C36 | N5 | C35 | 98.8° | 180.0° |
| H41 | C36 | C37 | C38 | 163.2° | 30.0° |
| H41 | C36 | C37 | C42 | 16.6° | 149.7° |
| H41 | C36 | N5 | C35 | 141.0° | 59.9° |
| H42 | C36 | C37 | C38 | 43.6° | 150.0° |
| H42 | C36 | C37 | C42 | 136.2° | 29.7° |
| H42 | C36 | N5 | C35 | 21.4° | 59.9° |
| C37 | C38 | C39 | H43 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.2° | 0.0° |
| C37 | C38 | C39 | H44 | 179.8° | 180.0° |
| C38 | C37 | C42 | C41 | 0.1° | 0.5° |
| C38 | C37 | C42 | H47 | 179.9° | 179.8° |
| C42 | C37 | C38 | C39 | 0.2° | 0.3° |
| C42 | C37 | C38 | H43 | 179.8° | 179.7° |
| C37 | C42 | C41 | C40 | 0.0° | 0.4° |
| C37 | C42 | C41 | H47 | 180.0° | 179.8° |
| C37 | C42 | C41 | H46 | 180.0° | 179.7° |
| C38 | C39 | C40 | H44 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.1° | 0.0° |
| C38 | C39 | C40 | H45 | 179.9° | 180.0° |
| H43 | C38 | C39 | C40 | 179.8° | 180.0° |
| H43 | C38 | C39 | H44 | 0.2° | 0.0° |
| C39 | C40 | C41 | H45 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.0° | 0.1° |
| C39 | C40 | C41 | H46 | 180.0° | 179.9° |
| H44 | C39 | C40 | C41 | 179.9° | 179.9° |
| H44 | C39 | C40 | H45 | 0.1° | 0.0° |
| C40 | C41 | C42 | H46 | 180.0° | 179.9° |
| C40 | C41 | C42 | H47 | 180.0° | 179.8° |
| H45 | C40 | C41 | C42 | 180.0° | 179.8° |
| H45 | C40 | C41 | H46 | 0.0° | 0.1° |
| H46 | C41 | C42 | H47 | 0.0° | 0.1° |
