PRD_000555
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O1 | sing | 1.43Å | 1.45Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.41Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| N1 | C10 | sing | 1.46Å | 1.46Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| O5 | C16 | doub | 1.21Å | 1.23Å | |
| C17 | N2 | sing | 1.47Å | 1.42Å | |
| C24 | N2 | sing | 1.47Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.44Å | |
| C18 | C17 | sing | 1.54Å | 1.55Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.56Å | 1.52Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C24 | sing | 1.54Å | 1.56Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | C20 | sing | 1.53Å | 1.59Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | O6 | sing | 1.43Å | 1.42Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.62Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| O6 | H33 | sing | 0.97Å | 0.95Å | |
| O7 | C30 | sing | 1.43Å | 1.48Å | |
| O7 | H34 | sing | 0.97Å | 0.95Å | |
| N3 | C25 | sing | 1.46Å | 1.41Å | |
| N3 | H35 | sing | 0.97Å | 1.00Å | |
| N4 | C28 | sing | 1.47Å | 1.49Å | |
| N4 | C29 | sing | 1.37Å | 1.37Å | |
| N4 | H36 | sing | 0.97Å | 1.00Å | |
| N5 | C29 | doub | 1.30Å | 1.35Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| N6 | C29 | sing | 1.38Å | 1.35Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| N6 | H39 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C25 | C30 | sing | 1.53Å | 1.53Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.56Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| C16 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | C8 | 124.1° | 120.0° |
| O3 | C9 | N1 | 123.6° | 120.0° |
| C9 | C8 | O1 | 108.2° | 109.5° |
| C9 | C8 | C7 | 111.2° | 109.5° |
| C9 | C8 | H9 | 109.0° | 109.5° |
| C8 | C9 | N1 | 112.2° | 120.0° |
| O1 | C8 | C7 | 110.0° | 109.5° |
| O1 | C8 | H9 | 109.8° | 109.5° |
| C8 | O1 | H8 | 109.5° | 114.0° |
| C8 | C7 | C6 | 115.5° | 109.5° |
| C7 | C8 | H9 | 108.6° | 109.5° |
| C8 | C7 | H6 | 108.0° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.4° |
| C7 | C6 | C1 | 120.3° | 120.0° |
| C7 | C6 | C5 | 118.4° | 119.9° |
| C6 | C7 | H6 | 107.9° | 109.5° |
| C6 | C7 | H7 | 108.0° | 109.4° |
| C1 | C6 | C5 | 120.5° | 120.1° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.1° |
| C6 | C5 | H4 | 120.5° | 119.9° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C2 | C3 | O2 | 122.0° | 120.0° |
| C3 | C2 | C1 | 119.1° | 119.9° |
| C3 | C2 | H2 | 120.4° | 120.1° |
| C4 | C3 | O2 | 117.2° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C3 | O2 | H5 | 109.5° | 114.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C4 | C5 | H4 | 120.5° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| C10 | N1 | H10 | 113.9° | 120.0° |
| N1 | C10 | C11 | 101.0° | 109.5° |
| N1 | C10 | C12 | 107.7° | 109.5° |
| N1 | C10 | H11 | 107.7° | 109.4° |
| C10 | N1 | C9 | 132.2° | 120.0° |
| H10 | N1 | C9 | 113.9° | 120.0° |
| C11 | C10 | C12 | 125.2° | 109.4° |
| C11 | C10 | H11 | 107.2° | 109.5° |
| C10 | C11 | O4 | 116.2° | 120.0° |
| C10 | C11 | N2 | 125.8° | 120.0° |
| C12 | C10 | H11 | 107.0° | 109.5° |
| C10 | C12 | C13 | 109.5° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H13 | 109.5° | 109.5° |
| O4 | C11 | N2 | 117.9° | 120.0° |
| C13 | C12 | H12 | 109.5° | 109.5° |
| C13 | C12 | H13 | 109.5° | 109.4° |
| C12 | C13 | C14 | 109.5° | 109.5° |
| C12 | C13 | C15 | 111.2° | 109.5° |
| C12 | C13 | H14 | 109.7° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| C14 | C13 | C15 | 106.9° | 109.5° |
| C14 | C13 | H14 | 109.9° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C15 | C13 | H14 | 109.6° | 109.4° |
| C13 | C15 | H18 | 109.5° | 109.5° |
| C13 | C15 | H19 | 109.5° | 109.5° |
| C13 | C15 | H20 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.4° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| O5 | C16 | C17 | 117.2° | 120.0° |
| O5 | C16 | N3 | 118.6° | 119.9° |
| C17 | N2 | C24 | 107.0° | 108.0° |
| N2 | C17 | C16 | 124.2° | 109.9° |
| N2 | C17 | C18 | 105.1° | 107.1° |
| N2 | C17 | H21 | 103.3° | 109.9° |
| C17 | N2 | C11 | 116.1° | 126.0° |
| N2 | C24 | C19 | 108.4° | 105.5° |
| N2 | C24 | C23 | 108.3° | 112.8° |
| N2 | C24 | H32 | 112.8° | 108.3° |
| C24 | N2 | C11 | 133.7° | 126.0° |
| C16 | C17 | C18 | 116.0° | 109.9° |
| C16 | C17 | H21 | 103.1° | 109.9° |
| C17 | C16 | N3 | 124.2° | 120.0° |
| C18 | C17 | H21 | 102.1° | 110.1° |
| C17 | C18 | C19 | 107.7° | 102.7° |
| C17 | C18 | H22 | 109.9° | 110.8° |
| C17 | C18 | H23 | 109.9° | 110.8° |
| C19 | C18 | H22 | 109.9° | 110.8° |
| C19 | C18 | H23 | 109.9° | 110.8° |
| C18 | C19 | C20 | 114.8° | 106.6° |
| C18 | C19 | C24 | 94.3° | 100.4° |
| C18 | C19 | H24 | 108.5° | 112.8° |
| H22 | C18 | H23 | 109.5° | 110.8° |
| C20 | C19 | C24 | 121.6° | 110.8° |
| C20 | C19 | H24 | 108.5° | 113.0° |
| C19 | C20 | C21 | 112.1° | 110.7° |
| C19 | C20 | H25 | 108.8° | 109.3° |
| C19 | C20 | H26 | 108.8° | 109.3° |
| C24 | C19 | H24 | 108.1° | 112.5° |
| C19 | C24 | C23 | 106.0° | 112.6° |
| C19 | C24 | H32 | 110.9° | 108.5° |
| C21 | C20 | H25 | 108.8° | 109.2° |
| C21 | C20 | H26 | 108.8° | 109.2° |
| C20 | C21 | C22 | 107.1° | 108.7° |
| C20 | C21 | H27 | 110.0° | 109.7° |
| C20 | C21 | H28 | 110.0° | 109.6° |
| H25 | C20 | H26 | 109.5° | 109.2° |
| C22 | C21 | H27 | 110.1° | 109.6° |
| C22 | C21 | H28 | 110.1° | 109.6° |
| C21 | C22 | O6 | 115.0° | 109.7° |
| C21 | C22 | C23 | 114.7° | 108.4° |
| C21 | C22 | H29 | 103.5° | 109.6° |
| H27 | C21 | H28 | 109.5° | 109.7° |
| O6 | C22 | C23 | 113.9° | 109.7° |
| O6 | C22 | H29 | 104.6° | 109.7° |
| C22 | O6 | H33 | 109.5° | 114.0° |
| C23 | C22 | H29 | 103.2° | 109.7° |
| C22 | C23 | C24 | 110.5° | 111.5° |
| C22 | C23 | H30 | 109.2° | 109.1° |
| C22 | C23 | H31 | 109.2° | 109.1° |
| C24 | C23 | H30 | 109.2° | 109.0° |
| C24 | C23 | H31 | 109.2° | 109.0° |
| C23 | C24 | H32 | 110.1° | 108.9° |
| H30 | C23 | H31 | 109.5° | 109.1° |
| C30 | O7 | H34 | 109.5° | 114.0° |
| O7 | C30 | C25 | 115.2° | 109.4° |
| O7 | C30 | H47 | 108.0° | 109.5° |
| O7 | C30 | H48 | 108.0° | 109.5° |
| C25 | N3 | H35 | 119.3° | 120.0° |
| N3 | C25 | C26 | 115.3° | 109.5° |
| N3 | C25 | C30 | 108.8° | 109.4° |
| N3 | C25 | H40 | 110.7° | 109.5° |
| C25 | N3 | C16 | 121.4° | 120.1° |
| H35 | N3 | C16 | 119.3° | 120.0° |
| C28 | N4 | C29 | 120.4° | 120.0° |
| C28 | N4 | H36 | 119.8° | 120.1° |
| N4 | C28 | C27 | 108.4° | 109.5° |
| N4 | C28 | H45 | 109.7° | 109.5° |
| N4 | C28 | H46 | 109.7° | 109.5° |
| C29 | N4 | H36 | 119.8° | 120.0° |
| N4 | C29 | N5 | 118.3° | 120.1° |
| N4 | C29 | N6 | 121.8° | 120.0° |
| C29 | N5 | H37 | 112.0° | 120.0° |
| N5 | C29 | N6 | 119.9° | 119.9° |
| C29 | N6 | H38 | 120.0° | 120.0° |
| C29 | N6 | H39 | 120.0° | 120.1° |
| H38 | N6 | H39 | 120.0° | 120.0° |
| C26 | C25 | C30 | 104.1° | 109.5° |
| C26 | C25 | H40 | 108.6° | 109.5° |
| C25 | C26 | C27 | 95.6° | 109.4° |
| C25 | C26 | H41 | 112.8° | 109.5° |
| C25 | C26 | H42 | 112.8° | 109.5° |
| C30 | C25 | H40 | 109.0° | 109.5° |
| C25 | C30 | H47 | 108.0° | 109.5° |
| C25 | C30 | H48 | 108.0° | 109.5° |
| C27 | C26 | H41 | 112.8° | 109.5° |
| C27 | C26 | H42 | 112.8° | 109.4° |
| C26 | C27 | C28 | 103.7° | 109.5° |
| C26 | C27 | H43 | 110.9° | 109.5° |
| C26 | C27 | H44 | 110.9° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.5° |
| C28 | C27 | H43 | 110.9° | 109.4° |
| C28 | C27 | H44 | 110.9° | 109.5° |
| C27 | C28 | H45 | 109.7° | 109.5° |
| C27 | C28 | H46 | 109.7° | 109.4° |
| H43 | C27 | H44 | 109.5° | 109.4° |
| H45 | C28 | H46 | 109.5° | 109.5° |
| H47 | C30 | H48 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | C8 | N1 | 178.1° | 180.0° |
| O3 | C9 | C8 | O1 | 178.7° | 5.0° |
| O3 | C9 | C8 | C7 | 57.8° | 115.0° |
| O3 | C9 | C8 | H9 | 61.9° | 125.0° |
| O3 | C9 | N1 | C10 | 2.6° | 5.1° |
| O3 | C9 | N1 | H10 | 177.4° | 175.0° |
| C9 | C8 | O1 | C7 | 121.7° | 120.0° |
| C9 | C8 | O1 | H9 | 118.8° | 120.0° |
| C9 | C8 | C7 | H9 | 119.9° | 120.0° |
| C9 | C8 | C7 | C6 | 66.3° | 175.0° |
| C9 | C8 | O1 | H8 | 180.0° | 60.0° |
| C9 | C8 | C7 | H6 | 172.9° | 65.0° |
| C9 | C8 | C7 | H7 | 54.6° | 55.0° |
| C8 | C9 | N1 | C10 | 175.5° | 175.0° |
| C8 | C9 | N1 | H10 | 4.5° | 5.0° |
| O1 | C8 | C7 | H9 | 120.2° | 120.0° |
| O1 | C8 | C7 | C6 | 53.6° | 65.0° |
| O1 | C8 | C7 | H6 | 67.2° | 55.0° |
| O1 | C8 | C7 | H7 | 174.5° | 175.0° |
| O1 | C8 | C9 | N1 | 3.2° | 175.0° |
| C8 | C7 | C6 | H6 | 120.9° | 120.0° |
| C8 | C7 | C6 | H7 | 120.9° | 120.0° |
| C8 | C7 | C6 | C1 | 72.8° | 90.0° |
| C8 | C7 | C6 | C5 | 97.8° | 89.5° |
| C7 | C8 | O1 | H8 | 58.3° | 60.0° |
| C8 | C7 | H6 | H7 | 117.3° | 120.0° |
| C7 | C8 | C9 | N1 | 124.2° | 65.0° |
| C7 | C6 | C1 | C5 | 170.4° | 179.4° |
| C7 | C6 | C1 | C2 | 162.5° | 180.0° |
| C7 | C6 | C5 | C4 | 160.8° | 180.0° |
| C6 | C7 | C8 | H9 | 173.9° | 55.0° |
| C6 | C7 | H6 | H7 | 117.3° | 120.0° |
| C7 | C6 | C1 | H1 | 17.4° | 0.3° |
| C7 | C6 | C5 | H4 | 19.2° | 0.3° |
| C6 | C1 | C2 | C3 | 2.4° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 9.8° | 0.6° |
| C1 | C6 | C7 | H6 | 166.4° | 150.0° |
| C1 | C6 | C7 | H7 | 48.1° | 30.0° |
| C1 | C6 | C5 | H4 | 170.2° | 179.7° |
| C6 | C1 | C2 | H2 | 177.6° | 179.8° |
| C6 | C5 | C4 | C3 | 6.5° | 0.3° |
| C5 | C6 | C1 | C2 | 7.9° | 0.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 23.0° | 30.6° |
| C5 | C6 | C7 | H7 | 141.3° | 150.6° |
| C5 | C6 | C1 | H1 | 172.2° | 179.7° |
| C6 | C5 | C4 | H3 | 173.5° | 179.8° |
| C2 | C3 | C4 | O2 | 177.7° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | H1 | 177.6° | 180.0° |
| C2 | C3 | C4 | H3 | 178.8° | 180.0° |
| C2 | C3 | O2 | H5 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 173.5° | 180.0° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| C4 | C3 | O2 | H5 | 2.3° | 90.0° |
| O2 | C3 | C2 | C1 | 178.4° | 180.0° |
| O2 | C3 | C4 | C5 | 176.5° | 180.0° |
| O2 | C3 | C2 | H2 | 1.6° | 0.0° |
| O2 | C3 | C4 | H3 | 3.5° | 0.0° |
| H9 | C8 | O1 | H8 | 61.2° | 180.0° |
| H9 | C8 | C7 | H6 | 53.0° | 175.0° |
| H9 | C8 | C7 | H7 | 65.2° | 65.0° |
| H9 | C8 | C9 | N1 | 116.2° | 55.0° |
| H1 | C1 | C2 | H2 | 2.4° | 0.1° |
| H4 | C5 | C4 | H3 | 6.5° | 0.0° |
| C10 | N1 | H10 | C9 | 180.0° | 179.9° |
| N1 | C10 | C11 | C12 | 121.1° | 120.0° |
| N1 | C10 | C11 | H11 | 112.6° | 120.0° |
| N1 | C10 | C12 | H11 | 115.6° | 120.0° |
| N1 | C10 | C11 | O4 | 66.6° | 9.7° |
| N1 | C10 | C12 | C13 | 75.3° | 54.7° |
| N1 | C10 | C12 | H12 | 44.7° | 174.7° |
| N1 | C10 | C12 | H13 | 164.7° | 65.3° |
| N1 | C10 | C11 | N2 | 109.4° | 170.2° |
| H10 | N1 | C10 | C11 | 100.4° | 29.1° |
| H10 | N1 | C10 | C12 | 126.9° | 90.9° |
| H10 | N1 | C10 | H11 | 11.8° | 149.1° |
| C11 | C10 | C12 | H11 | 126.4° | 120.0° |
| C10 | C11 | O4 | N2 | 176.3° | 179.9° |
| C11 | C10 | C12 | C13 | 166.7° | 65.3° |
| C11 | C10 | C12 | H12 | 73.3° | 54.7° |
| C11 | C10 | C12 | H13 | 46.7° | 174.7° |
| C10 | C11 | N2 | C17 | 166.2° | 2.9° |
| C10 | C11 | N2 | C24 | 9.3° | 177.4° |
| C11 | C10 | N1 | C9 | 79.6° | 150.9° |
| C12 | C10 | C11 | O4 | 172.4° | 110.3° |
| C10 | C12 | C13 | H12 | 120.0° | 120.0° |
| C10 | C12 | C13 | H13 | 120.0° | 120.0° |
| C10 | C12 | H12 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | C14 | 102.9° | 75.2° |
| C10 | C12 | C13 | C15 | 15.0° | 164.7° |
| C10 | C12 | C13 | H14 | 136.4° | 44.7° |
| C12 | C10 | C11 | N2 | 11.6° | 69.8° |
| C12 | C10 | N1 | C9 | 53.2° | 89.2° |
| H11 | C10 | C11 | O4 | 46.0° | 129.7° |
| H11 | C10 | C12 | C13 | 40.3° | 174.6° |
| H11 | C10 | C12 | H12 | 160.3° | 65.3° |
| H11 | C10 | C12 | H13 | 79.7° | 54.6° |
| H11 | C10 | C11 | N2 | 137.9° | 50.3° |
| H11 | C10 | N1 | C9 | 168.2° | 30.9° |
| O4 | C11 | N2 | C17 | 17.9° | 177.2° |
| O4 | C11 | N2 | C24 | 174.7° | 2.5° |
| C13 | C12 | H12 | H13 | 120.0° | 119.9° |
| C12 | C13 | C14 | C15 | 120.6° | 120.1° |
| C12 | C13 | C14 | H14 | 120.6° | 120.0° |
| C12 | C13 | C15 | H14 | 121.5° | 120.0° |
| C12 | C13 | C14 | H15 | 180.0° | 176.6° |
| C12 | C13 | C14 | H16 | 60.0° | 63.3° |
| C12 | C13 | C14 | H17 | 60.0° | 56.7° |
| C12 | C13 | C15 | H18 | 180.0° | 60.0° |
| C12 | C13 | C15 | H19 | 60.0° | 180.0° |
| C12 | C13 | C15 | H20 | 60.0° | 60.0° |
| H12 | C12 | C13 | C14 | 137.1° | 44.8° |
| H12 | C12 | C13 | C15 | 105.0° | 75.2° |
| H12 | C12 | C13 | H14 | 16.4° | 164.8° |
| H13 | C12 | C13 | C14 | 17.1° | 164.7° |
| H13 | C12 | C13 | C15 | 135.0° | 44.7° |
| H13 | C12 | C13 | H14 | 103.6° | 75.3° |
| C14 | C13 | C15 | H14 | 119.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.1° |
| C13 | C14 | H15 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C14 | C13 | C15 | H18 | 60.5° | 180.0° |
| C14 | C13 | C15 | H19 | 59.5° | 60.0° |
| C14 | C13 | C15 | H20 | 179.5° | 60.0° |
| C15 | C13 | C14 | H15 | 59.4° | 56.6° |
| C15 | C13 | C14 | H16 | 179.4° | 176.6° |
| C15 | C13 | C14 | H17 | 60.6° | 63.4° |
| C13 | C15 | H18 | H19 | 120.0° | 120.0° |
| C13 | C15 | H18 | H20 | 120.0° | 120.0° |
| C13 | C15 | H19 | H20 | 120.0° | 120.0° |
| H14 | C13 | C14 | H15 | 59.5° | 63.4° |
| H14 | C13 | C14 | H16 | 60.6° | 56.7° |
| H14 | C13 | C14 | H17 | 179.5° | 176.6° |
| H14 | C13 | C15 | H18 | 58.5° | 60.0° |
| H14 | C13 | C15 | H19 | 178.5° | 60.0° |
| H14 | C13 | C15 | H20 | 61.5° | 180.0° |
| H15 | C14 | H16 | H17 | 120.0° | 119.9° |
| H18 | C15 | H19 | H20 | 119.9° | 120.0° |
| O5 | C16 | C17 | N2 | 43.3° | 0.0° |
| O5 | C16 | C17 | N3 | 179.2° | 180.0° |
| O5 | C16 | C17 | C18 | 89.7° | 117.7° |
| O5 | C16 | C17 | H21 | 159.6° | 121.1° |
| O5 | C16 | N3 | C25 | 8.5° | 0.1° |
| O5 | C16 | N3 | H35 | 171.5° | 180.0° |
| C17 | N2 | C24 | C11 | 158.3° | 179.7° |
| N2 | C17 | C16 | C18 | 133.0° | 117.7° |
| N2 | C17 | C16 | H21 | 116.3° | 121.0° |
| N2 | C17 | C18 | H21 | 107.6° | 119.4° |
| N2 | C17 | C18 | C19 | 19.0° | 22.8° |
| N2 | C17 | C18 | H22 | 100.7° | 141.1° |
| N2 | C17 | C18 | H23 | 138.8° | 95.5° |
| C17 | N2 | C24 | C19 | 32.9° | 26.2° |
| C17 | N2 | C24 | C23 | 81.7° | 149.5° |
| C17 | N2 | C24 | H32 | 156.1° | 89.8° |
| N2 | C17 | C16 | N3 | 137.5° | 180.0° |
| C24 | N2 | C17 | C16 | 128.7° | 121.1° |
| C24 | N2 | C17 | C18 | 8.4° | 1.7° |
| C24 | N2 | C17 | H21 | 115.1° | 117.8° |
| N2 | C24 | C19 | C18 | 41.2° | 39.2° |
| N2 | C24 | C19 | C20 | 163.8° | 73.1° |
| N2 | C24 | C19 | C23 | 116.1° | 123.5° |
| N2 | C24 | C19 | H32 | 124.4° | 115.9° |
| N2 | C24 | C19 | H24 | 69.9° | 159.4° |
| N2 | C24 | C23 | C22 | 165.5° | 66.1° |
| N2 | C24 | C23 | H32 | 123.8° | 120.3° |
| N2 | C24 | C23 | H30 | 45.3° | 54.4° |
| N2 | C24 | C23 | H31 | 74.3° | 173.4° |
| C16 | C17 | C18 | H21 | 111.3° | 121.2° |
| C16 | C17 | C18 | C19 | 160.2° | 96.6° |
| C16 | C17 | C18 | H22 | 40.5° | 21.7° |
| C16 | C17 | C18 | H23 | 80.1° | 145.1° |
| C17 | C16 | N3 | C25 | 172.3° | 180.0° |
| C17 | C16 | N3 | H35 | 7.7° | 0.1° |
| C16 | C17 | N2 | C11 | 68.6° | 59.1° |
| C17 | C18 | C19 | H22 | 119.8° | 118.3° |
| C17 | C18 | C19 | H23 | 119.7° | 118.3° |
| C17 | C18 | H22 | H23 | 120.8° | 123.3° |
| C17 | C18 | C19 | C20 | 162.4° | 78.7° |
| C17 | C18 | C19 | C24 | 34.7° | 36.9° |
| C17 | C18 | C19 | H24 | 76.0° | 156.8° |
| C18 | C17 | N2 | C11 | 154.3° | 178.5° |
| C18 | C17 | C16 | N3 | 89.5° | 62.3° |
| H21 | C17 | C18 | C19 | 88.5° | 142.2° |
| H21 | C17 | C18 | H22 | 151.7° | 99.5° |
| H21 | C17 | C18 | H23 | 31.2° | 23.9° |
| H21 | C17 | N2 | C11 | 47.6° | 61.9° |
| H21 | C17 | C16 | N3 | 21.2° | 59.0° |
| C19 | C18 | H22 | H23 | 120.8° | 123.4° |
| C18 | C19 | C20 | C24 | 112.3° | 108.3° |
| C18 | C19 | C20 | H24 | 121.6° | 124.4° |
| C18 | C19 | C24 | H24 | 111.1° | 120.1° |
| C18 | C19 | C20 | C21 | 62.7° | 163.2° |
| C18 | C19 | C20 | H25 | 57.7° | 42.8° |
| C18 | C19 | C20 | H26 | 176.9° | 76.5° |
| C18 | C19 | C24 | C23 | 74.9° | 162.7° |
| C18 | C19 | C24 | H32 | 165.6° | 76.6° |
| H22 | C18 | C19 | C20 | 42.7° | 39.6° |
| H22 | C18 | C19 | C24 | 85.1° | 155.2° |
| H22 | C18 | C19 | H24 | 164.2° | 84.9° |
| H23 | C18 | C19 | C20 | 77.8° | 163.0° |
| H23 | C18 | C19 | C24 | 154.4° | 81.4° |
| H23 | C18 | C19 | H24 | 43.7° | 38.5° |
| C20 | C19 | C24 | H24 | 126.3° | 127.5° |
| C19 | C20 | C21 | H25 | 120.4° | 120.3° |
| C19 | C20 | C21 | H26 | 120.4° | 120.4° |
| C19 | C20 | H25 | H26 | 118.8° | 119.4° |
| C19 | C20 | C21 | C22 | 49.7° | 61.9° |
| C19 | C20 | C21 | H27 | 70.0° | 178.3° |
| C19 | C20 | C21 | H28 | 169.3° | 57.8° |
| C20 | C19 | C24 | C23 | 47.7° | 50.4° |
| C20 | C19 | C24 | H32 | 71.8° | 171.1° |
| C24 | C19 | C20 | C21 | 49.6° | 54.8° |
| C24 | C19 | C20 | H25 | 170.0° | 65.5° |
| C24 | C19 | C20 | H26 | 70.8° | 175.1° |
| C19 | C24 | C23 | C22 | 49.4° | 53.2° |
| C19 | C24 | C23 | H32 | 120.0° | 120.4° |
| C19 | C24 | C23 | H30 | 70.8° | 173.7° |
| C19 | C24 | C23 | H31 | 169.5° | 67.3° |
| C19 | C24 | N2 | C11 | 125.5° | 154.1° |
| H24 | C19 | C20 | C21 | 175.7° | 72.5° |
| H24 | C19 | C20 | H25 | 63.9° | 167.2° |
| H24 | C19 | C20 | H26 | 55.3° | 47.8° |
| H24 | C19 | C24 | C23 | 174.0° | 77.1° |
| H24 | C19 | C24 | H32 | 54.5° | 43.5° |
| C21 | C20 | H25 | H26 | 118.8° | 119.3° |
| C20 | C21 | C22 | H27 | 119.6° | 119.9° |
| C20 | C21 | C22 | H28 | 119.6° | 119.7° |
| C20 | C21 | H27 | H28 | 121.0° | 120.4° |
| C20 | C21 | C22 | O6 | 75.7° | 177.1° |
| C20 | C21 | C22 | C23 | 59.1° | 63.1° |
| C20 | C21 | C22 | H29 | 170.7° | 56.6° |
| H25 | C20 | C21 | C22 | 170.1° | 58.4° |
| H25 | C20 | C21 | H27 | 50.4° | 61.4° |
| H25 | C20 | C21 | H28 | 70.2° | 178.1° |
| H26 | C20 | C21 | C22 | 70.7° | 177.7° |
| H26 | C20 | C21 | H27 | 169.6° | 57.9° |
| H26 | C20 | C21 | H28 | 49.0° | 62.6° |
| C22 | C21 | H27 | H28 | 121.1° | 120.3° |
| C21 | C22 | O6 | C23 | 135.2° | 119.0° |
| C21 | C22 | O6 | H29 | 112.8° | 120.5° |
| C21 | C22 | C23 | H29 | 111.8° | 119.7° |
| C21 | C22 | C23 | C24 | 61.7° | 59.2° |
| C21 | C22 | C23 | H30 | 58.5° | 179.6° |
| C21 | C22 | C23 | H31 | 178.1° | 61.3° |
| C21 | C22 | O6 | H33 | 180.0° | 60.0° |
| H27 | C21 | C22 | O6 | 164.6° | 57.2° |
| H27 | C21 | C22 | C23 | 60.5° | 177.0° |
| H27 | C21 | C22 | H29 | 51.1° | 63.3° |
| H28 | C21 | C22 | O6 | 43.9° | 63.2° |
| H28 | C21 | C22 | C23 | 178.8° | 56.6° |
| H28 | C21 | C22 | H29 | 69.6° | 176.3° |
| O6 | C22 | C23 | H29 | 112.8° | 120.5° |
| O6 | C22 | C23 | C24 | 73.7° | 179.0° |
| O6 | C22 | C23 | H30 | 166.1° | 60.6° |
| O6 | C22 | C23 | H31 | 46.5° | 58.5° |
| C22 | C23 | C24 | H30 | 120.2° | 120.5° |
| C22 | C23 | C24 | H31 | 120.2° | 120.5° |
| C22 | C23 | H30 | H31 | 119.5° | 119.1° |
| C22 | C23 | C24 | H32 | 70.7° | 173.6° |
| C23 | C22 | O6 | H33 | 44.8° | 179.0° |
| H29 | C22 | C23 | C24 | 173.5° | 60.5° |
| H29 | C22 | C23 | H30 | 53.3° | 59.9° |
| H29 | C22 | C23 | H31 | 66.3° | 179.0° |
| H29 | C22 | O6 | H33 | 67.1° | 60.5° |
| C24 | C23 | H30 | H31 | 119.5° | 118.9° |
| C23 | C24 | N2 | C11 | 119.9° | 30.7° |
| H30 | C23 | C24 | H32 | 169.2° | 65.9° |
| H31 | C23 | C24 | H32 | 49.5° | 53.1° |
| H32 | C24 | N2 | C11 | 2.3° | 89.9° |
| O7 | C30 | C25 | N3 | 41.7° | 65.0° |
| O7 | C30 | C25 | C26 | 165.1° | 55.0° |
| O7 | C30 | C25 | H47 | 120.8° | 120.0° |
| O7 | C30 | C25 | H48 | 120.9° | 120.0° |
| O7 | C30 | C25 | H40 | 79.1° | 175.0° |
| O7 | C30 | H47 | H48 | 117.4° | 120.1° |
| H34 | O7 | C30 | C25 | 180.0° | 180.0° |
| H34 | O7 | C30 | H47 | 59.2° | 60.0° |
| H34 | O7 | C30 | H48 | 59.1° | 60.0° |
| C25 | N3 | H35 | C16 | 180.0° | 179.9° |
| N3 | C25 | C26 | C30 | 119.0° | 120.0° |
| N3 | C25 | C26 | H40 | 125.0° | 120.0° |
| N3 | C25 | C30 | H40 | 120.8° | 120.0° |
| N3 | C25 | C26 | C27 | 55.2° | 65.0° |
| N3 | C25 | C26 | H41 | 62.5° | 55.0° |
| N3 | C25 | C26 | H42 | 172.8° | 175.0° |
| N3 | C25 | C30 | H47 | 79.1° | 175.0° |
| N3 | C25 | C30 | H48 | 162.6° | 55.0° |
| H35 | N3 | C25 | C26 | 45.9° | 24.9° |
| H35 | N3 | C25 | C30 | 70.5° | 95.1° |
| H35 | N3 | C25 | H40 | 169.8° | 145.0° |
| C28 | N4 | C29 | H36 | 180.0° | 180.0° |
| C28 | N4 | C29 | N5 | 172.8° | 0.0° |
| C28 | N4 | C29 | N6 | 7.5° | 180.0° |
| N4 | C28 | C27 | C26 | 148.0° | 180.0° |
| N4 | C28 | C27 | H45 | 119.8° | 120.0° |
| N4 | C28 | C27 | H46 | 119.8° | 120.0° |
| N4 | C28 | C27 | H43 | 28.9° | 60.0° |
| N4 | C28 | C27 | H44 | 93.0° | 60.0° |
| N4 | C28 | H45 | H46 | 120.5° | 120.0° |
| N4 | C29 | N5 | N6 | 179.8° | 180.0° |
| N4 | C29 | N5 | H37 | 179.8° | 180.0° |
| N4 | C29 | N6 | H38 | 179.7° | 0.0° |
| N4 | C29 | N6 | H39 | 0.3° | 180.0° |
| C29 | N4 | C28 | C27 | 174.6° | 180.0° |
| C29 | N4 | C28 | H45 | 65.6° | 60.0° |
| C29 | N4 | C28 | H46 | 54.7° | 60.0° |
| H36 | N4 | C29 | N5 | 7.2° | 180.0° |
| H36 | N4 | C29 | N6 | 172.5° | 0.0° |
| H36 | N4 | C28 | C27 | 5.4° | 0.0° |
| H36 | N4 | C28 | H45 | 114.4° | 120.0° |
| H36 | N4 | C28 | H46 | 125.3° | 120.0° |
| N5 | C29 | N6 | H38 | 0.0° | 180.0° |
| N5 | C29 | N6 | H39 | 180.0° | 0.0° |
| H37 | N5 | C29 | N6 | 0.0° | 0.1° |
| C29 | N6 | H38 | H39 | 180.0° | 180.0° |
| C26 | C25 | C30 | H40 | 115.8° | 120.0° |
| C25 | C26 | C27 | H41 | 117.6° | 120.0° |
| C25 | C26 | C27 | H42 | 117.7° | 120.0° |
| C25 | C26 | H41 | H42 | 126.5° | 120.1° |
| C25 | C26 | C27 | C28 | 176.5° | 180.0° |
| C25 | C26 | C27 | H43 | 64.4° | 60.0° |
| C25 | C26 | C27 | H44 | 57.5° | 60.0° |
| C26 | C25 | C30 | H47 | 44.3° | 65.0° |
| C26 | C25 | C30 | H48 | 74.0° | 175.0° |
| C26 | C25 | N3 | C16 | 134.1° | 155.0° |
| C30 | C25 | C26 | C27 | 174.2° | 175.0° |
| C30 | C25 | C26 | H41 | 56.5° | 65.0° |
| C30 | C25 | C26 | H42 | 68.1° | 55.0° |
| C25 | C30 | H47 | H48 | 117.4° | 120.0° |
| C30 | C25 | N3 | C16 | 109.5° | 85.0° |
| H40 | C25 | C26 | C27 | 69.8° | 55.0° |
| H40 | C25 | C26 | H41 | 172.6° | 175.0° |
| H40 | C25 | C26 | H42 | 47.9° | 64.9° |
| H40 | C25 | C30 | H47 | 160.1° | 55.0° |
| H40 | C25 | C30 | H48 | 41.8° | 65.0° |
| H40 | C25 | N3 | C16 | 10.2° | 35.0° |
| C27 | C26 | H41 | H42 | 126.5° | 120.0° |
| C26 | C27 | C28 | H43 | 119.1° | 120.0° |
| C26 | C27 | C28 | H44 | 119.0° | 120.1° |
| C26 | C27 | H43 | H44 | 122.6° | 120.0° |
| C26 | C27 | C28 | H45 | 28.1° | 60.0° |
| C26 | C27 | C28 | H46 | 92.2° | 60.0° |
| H41 | C26 | C27 | C28 | 58.9° | 60.1° |
| H41 | C26 | C27 | H43 | 178.0° | 180.0° |
| H41 | C26 | C27 | H44 | 60.2° | 60.0° |
| H42 | C26 | C27 | C28 | 65.8° | 60.0° |
| H42 | C26 | C27 | H43 | 53.3° | 60.0° |
| H42 | C26 | C27 | H44 | 175.1° | 180.0° |
| C28 | C27 | H43 | H44 | 122.7° | 120.0° |
| C27 | C28 | H45 | H46 | 120.5° | 120.0° |
| H43 | C27 | C28 | H45 | 90.9° | 60.0° |
| H43 | C27 | C28 | H46 | 148.7° | 180.0° |
| H44 | C27 | C28 | H45 | 147.2° | 180.0° |
| H44 | C27 | C28 | H46 | 26.9° | 60.0° |
