PRD_000556
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 | 1.53Å | |
| C8 | O1 | sing | 1.43Å | 1.38Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.54Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.56Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.22Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.42Å | 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 | 1.45Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.56Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N2 | C16 | sing | 1.47Å | 1.48Å | |
| N2 | C19 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.54Å | 1.56Å | |
| C16 | C20 | sing | 1.51Å | 1.55Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.56Å | 1.55Å | |
| C17 | C23 | sing | 1.53Å | 1.51Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | C24 | sing | 1.51Å | 1.55Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | O5 | sing | 1.43Å | 1.45Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| O5 | S1 | sing | 1.52Å | 1.59Å | |
| S1 | O6 | doub | 1.42Å | 1.40Å | |
| S1 | O7 | sing | 1.52Å | 1.55Å | |
| S1 | O8 | doub | 1.42Å | 1.44Å | |
| O7 | H33 | sing | 0.97Å | 0.95Å | |
| C24 | O9 | doub | 1.21Å | 1.25Å | |
| N3 | C25 | sing | 1.47Å | 1.48Å | |
| N3 | H34 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | N4 | sing | 1.46Å | 1.43Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| N4 | C29 | sing | 1.37Å | 1.33Å | |
| N4 | H43 | sing | 0.97Å | 1.00Å | |
| C29 | N5 | doub | 1.30Å | 1.34Å | |
| C29 | N6 | sing | 1.38Å | 1.33Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| C24 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | C8 | 121.2° | 120.0° |
| O3 | C9 | N1 | 123.9° | 120.0° |
| C9 | C8 | O1 | 110.7° | 109.5° |
| C9 | C8 | C7 | 111.9° | 109.5° |
| C9 | C8 | H9 | 109.1° | 109.5° |
| C8 | C9 | N1 | 114.8° | 120.0° |
| O1 | C8 | C7 | 104.3° | 109.4° |
| O1 | C8 | H9 | 111.2° | 109.5° |
| C8 | O1 | H8 | 109.5° | 114.0° |
| C8 | C7 | C6 | 112.6° | 109.5° |
| C7 | C8 | H9 | 109.6° | 109.4° |
| C8 | C7 | H6 | 108.7° | 109.4° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C7 | C6 | C1 | 118.4° | 119.9° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C6 | C7 | H6 | 108.7° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C1 | C6 | C5 | 121.9° | 120.1° |
| C6 | C1 | C2 | 121.0° | 120.1° |
| C6 | C1 | H1 | 119.5° | 119.9° |
| C6 | C5 | C4 | 122.6° | 120.1° |
| C6 | C5 | H4 | 118.7° | 120.0° |
| C2 | C3 | C4 | 116.4° | 119.9° |
| C2 | C3 | O2 | 119.2° | 120.1° |
| C3 | C2 | C1 | 119.9° | 119.9° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C4 | C3 | O2 | 124.4° | 120.0° |
| C3 | C4 | C5 | 118.1° | 119.9° |
| C3 | C4 | H3 | 121.0° | 120.1° |
| C3 | O2 | H5 | 109.5° | 114.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C4 | C5 | H4 | 118.7° | 120.0° |
| C5 | C4 | H3 | 121.0° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| C10 | N1 | H10 | 122.6° | 119.9° |
| N1 | C10 | C11 | 110.6° | 109.5° |
| N1 | C10 | C12 | 111.8° | 109.5° |
| N1 | C10 | H11 | 106.0° | 109.4° |
| C10 | N1 | C9 | 114.8° | 120.0° |
| H10 | N1 | C9 | 122.6° | 120.0° |
| C11 | C10 | C12 | 117.6° | 109.5° |
| C11 | C10 | H11 | 104.9° | 109.5° |
| C10 | C11 | O4 | 121.9° | 120.0° |
| C10 | C11 | N2 | 114.3° | 120.0° |
| C12 | C10 | H11 | 104.9° | 109.4° |
| C10 | C12 | C13 | 116.4° | 109.5° |
| C10 | C12 | C14 | 118.1° | 109.5° |
| C10 | C12 | H12 | 99.4° | 109.5° |
| O4 | C11 | N2 | 123.9° | 120.0° |
| C13 | C12 | C14 | 117.3° | 109.5° |
| C13 | C12 | H12 | 99.6° | 109.5° |
| C12 | C13 | C15 | 117.1° | 109.5° |
| C12 | C13 | H13 | 107.5° | 109.5° |
| C12 | C13 | H14 | 107.5° | 109.5° |
| C14 | C12 | H12 | 99.7° | 109.4° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C15 | C13 | H13 | 107.5° | 109.5° |
| C15 | C13 | H14 | 107.5° | 109.4° |
| C13 | C15 | H18 | 109.5° | 109.5° |
| C13 | C15 | H19 | 109.5° | 109.5° |
| C13 | C15 | H20 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.4° | 109.4° |
| C16 | N2 | C19 | 110.6° | 108.0° |
| N2 | C16 | C17 | 104.1° | 105.6° |
| N2 | C16 | C20 | 110.5° | 113.0° |
| N2 | C16 | H21 | 111.0° | 108.5° |
| C16 | N2 | C11 | 128.0° | 126.0° |
| N2 | C19 | C18 | 106.3° | 107.2° |
| N2 | C19 | C24 | 109.4° | 109.9° |
| N2 | C19 | H25 | 109.8° | 109.9° |
| C19 | N2 | C11 | 121.4° | 126.0° |
| C17 | C16 | C20 | 111.2° | 113.0° |
| C17 | C16 | H21 | 109.9° | 108.4° |
| C16 | C17 | C18 | 102.7° | 100.5° |
| C16 | C17 | C23 | 117.3° | 110.6° |
| C16 | C17 | H22 | 107.5° | 112.6° |
| C20 | C16 | H21 | 110.0° | 108.1° |
| C16 | C20 | C21 | 112.7° | 111.2° |
| C16 | C20 | H26 | 108.7° | 109.1° |
| C16 | C20 | H27 | 108.7° | 109.1° |
| C18 | C17 | C23 | 113.1° | 106.6° |
| C18 | C17 | H22 | 107.6° | 112.8° |
| C17 | C18 | C19 | 106.4° | 102.6° |
| C17 | C18 | H23 | 110.3° | 110.8° |
| C17 | C18 | H24 | 110.2° | 110.7° |
| C23 | C17 | H22 | 108.1° | 112.9° |
| C17 | C23 | C22 | 113.0° | 110.7° |
| C17 | C23 | H31 | 108.6° | 109.2° |
| C17 | C23 | H32 | 108.6° | 109.2° |
| C19 | C18 | H23 | 110.2° | 111.1° |
| C19 | C18 | H24 | 110.2° | 110.6° |
| C18 | C19 | C24 | 113.3° | 110.0° |
| C18 | C19 | H25 | 109.2° | 109.8° |
| H23 | C18 | H24 | 109.5° | 110.8° |
| C24 | C19 | H25 | 108.8° | 110.0° |
| C19 | C24 | O9 | 124.6° | 120.0° |
| C19 | C24 | N3 | 109.9° | 120.0° |
| C21 | C20 | H26 | 108.7° | 109.1° |
| C21 | C20 | H27 | 108.7° | 109.1° |
| C20 | C21 | C22 | 107.9° | 108.4° |
| C20 | C21 | O5 | 111.8° | 109.7° |
| C20 | C21 | H28 | 107.6° | 109.7° |
| H26 | C20 | H27 | 109.4° | 109.1° |
| C22 | C21 | O5 | 113.0° | 109.7° |
| C22 | C21 | H28 | 107.6° | 109.7° |
| C21 | C22 | C23 | 108.4° | 108.7° |
| C21 | C22 | H29 | 109.7° | 109.6° |
| C21 | C22 | H30 | 109.7° | 109.6° |
| O5 | C21 | H28 | 108.7° | 109.7° |
| C21 | O5 | S1 | 128.2° | 114.0° |
| C23 | C22 | H29 | 109.7° | 109.6° |
| C23 | C22 | H30 | 109.7° | 109.6° |
| C22 | C23 | H31 | 108.6° | 109.2° |
| C22 | C23 | H32 | 108.6° | 109.3° |
| H29 | C22 | H30 | 109.5° | 109.7° |
| H31 | C23 | H32 | 109.5° | 109.2° |
| O5 | S1 | O6 | 104.1° | 106.4° |
| O5 | S1 | O7 | 111.1° | 107.2° |
| O5 | S1 | O8 | 109.1° | 106.4° |
| O6 | S1 | O7 | 100.6° | 106.4° |
| O6 | S1 | O8 | 121.3° | 123.1° |
| O7 | S1 | O8 | 110.2° | 106.4° |
| S1 | O7 | H33 | 109.5° | 114.0° |
| O9 | C24 | N3 | 125.6° | 120.0° |
| C25 | N3 | H34 | 119.3° | 120.0° |
| N3 | C25 | C26 | 113.7° | 109.5° |
| N3 | C25 | H35 | 108.4° | 109.5° |
| N3 | C25 | H36 | 108.4° | 109.4° |
| C25 | N3 | C24 | 121.4° | 120.0° |
| H34 | N3 | C24 | 119.3° | 120.0° |
| C26 | C25 | H35 | 108.4° | 109.5° |
| C26 | C25 | H36 | 108.4° | 109.5° |
| C25 | C26 | C27 | 115.6° | 109.5° |
| C25 | C26 | H37 | 107.9° | 109.5° |
| C25 | C26 | H38 | 107.9° | 109.5° |
| H35 | C25 | H36 | 109.5° | 109.5° |
| C27 | C26 | H37 | 107.9° | 109.5° |
| C27 | C26 | H38 | 107.9° | 109.4° |
| C26 | C27 | C28 | 108.4° | 109.5° |
| C26 | C27 | H39 | 109.8° | 109.5° |
| C26 | C27 | H40 | 109.7° | 109.5° |
| H37 | C26 | H38 | 109.4° | 109.5° |
| C28 | C27 | H39 | 109.7° | 109.5° |
| C28 | C27 | H40 | 109.7° | 109.5° |
| C27 | C28 | N4 | 114.6° | 109.5° |
| C27 | C28 | H41 | 108.2° | 109.5° |
| C27 | C28 | H42 | 108.2° | 109.5° |
| H39 | C27 | H40 | 109.5° | 109.4° |
| N4 | C28 | H41 | 108.2° | 109.5° |
| N4 | C28 | H42 | 108.2° | 109.5° |
| C28 | N4 | C29 | 118.8° | 120.0° |
| C28 | N4 | H43 | 120.6° | 120.0° |
| H41 | C28 | H42 | 109.5° | 109.4° |
| C29 | N4 | H43 | 120.6° | 120.0° |
| N4 | C29 | N5 | 119.7° | 120.0° |
| N4 | C29 | N6 | 120.3° | 120.0° |
| N5 | C29 | N6 | 120.0° | 119.9° |
| C29 | N5 | H44 | 112.0° | 120.0° |
| C29 | N6 | H45 | 120.0° | 120.0° |
| C29 | N6 | H46 | 120.0° | 120.0° |
| H45 | N6 | H46 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | C8 | N1 | 179.1° | 180.0° |
| O3 | C9 | C8 | O1 | 140.5° | 5.0° |
| O3 | C9 | C8 | C7 | 24.7° | 115.0° |
| O3 | C9 | C8 | H9 | 96.7° | 125.0° |
| O3 | C9 | N1 | C10 | 21.1° | 0.0° |
| O3 | C9 | N1 | H10 | 158.9° | 180.0° |
| C9 | C8 | O1 | C7 | 120.5° | 120.0° |
| C9 | C8 | O1 | H9 | 121.5° | 120.1° |
| C9 | C8 | C7 | H9 | 121.1° | 120.0° |
| C9 | C8 | C7 | C6 | 167.0° | 175.0° |
| C9 | C8 | O1 | H8 | 180.0° | 59.9° |
| C9 | C8 | C7 | H6 | 46.6° | 65.0° |
| C9 | C8 | C7 | H7 | 72.5° | 55.0° |
| C8 | C9 | N1 | C10 | 159.8° | 180.0° |
| C8 | C9 | N1 | H10 | 20.2° | 0.0° |
| O1 | C8 | C7 | H9 | 119.2° | 120.0° |
| O1 | C8 | C7 | C6 | 73.3° | 65.0° |
| O1 | C8 | C7 | H6 | 166.2° | 55.0° |
| O1 | C8 | C7 | H7 | 47.2° | 175.0° |
| O1 | C8 | C9 | N1 | 38.6° | 175.0° |
| C8 | C7 | C6 | H6 | 120.5° | 120.0° |
| C8 | C7 | C6 | H7 | 120.5° | 120.0° |
| C8 | C7 | C6 | C1 | 68.4° | 90.0° |
| C8 | C7 | C6 | C5 | 115.0° | 89.4° |
| C7 | C8 | O1 | H8 | 59.5° | 60.0° |
| C8 | C7 | H6 | H7 | 118.5° | 120.0° |
| C7 | C8 | C9 | N1 | 154.5° | 65.0° |
| C7 | C6 | C1 | C5 | 176.5° | 179.4° |
| C7 | C6 | C1 | C2 | 173.8° | 180.0° |
| C7 | C6 | C5 | C4 | 174.2° | 179.9° |
| C6 | C7 | C8 | H9 | 45.9° | 55.0° |
| C6 | C7 | H6 | H7 | 118.6° | 120.0° |
| C7 | C6 | C1 | H1 | 6.2° | 0.3° |
| C7 | C6 | C5 | H4 | 5.8° | 0.2° |
| C6 | C1 | C2 | C3 | 0.8° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 2.2° | 0.5° |
| C1 | C6 | C7 | H6 | 52.1° | 150.0° |
| C1 | C6 | C7 | H7 | 171.2° | 30.1° |
| C1 | C6 | C5 | H4 | 177.8° | 179.7° |
| C6 | C1 | C2 | H2 | 179.2° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | C6 | C1 | C2 | 2.7° | 0.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 124.5° | 30.5° |
| C5 | C6 | C7 | H7 | 5.4° | 150.5° |
| C5 | C6 | C1 | H1 | 177.3° | 179.7° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C2 | C3 | C4 | O2 | 178.7° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.1° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 178.2° | 180.0° |
| C2 | C3 | O2 | H5 | 180.0° | 90.1° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 178.6° | 180.0° |
| C4 | C3 | O2 | H5 | 1.3° | 90.0° |
| O2 | C3 | C2 | C1 | 179.8° | 180.0° |
| O2 | C3 | C4 | C5 | 179.4° | 180.0° |
| O2 | C3 | C2 | H2 | 0.2° | 0.0° |
| O2 | C3 | C4 | H3 | 0.5° | 0.0° |
| H9 | C8 | O1 | H8 | 58.5° | 180.0° |
| H9 | C8 | C7 | H6 | 74.6° | 175.0° |
| H9 | C8 | C7 | H7 | 166.4° | 65.0° |
| H9 | C8 | C9 | N1 | 84.1° | 55.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
| H4 | C5 | C4 | H3 | 0.1° | 0.1° |
| C10 | N1 | H10 | C9 | 180.0° | 180.0° |
| N1 | C10 | C11 | C12 | 130.1° | 120.0° |
| N1 | C10 | C11 | H11 | 113.9° | 120.0° |
| N1 | C10 | C12 | H11 | 114.4° | 119.9° |
| N1 | C10 | C11 | O4 | 33.9° | 4.2° |
| N1 | C10 | C12 | C13 | 148.7° | 55.2° |
| N1 | C10 | C12 | C14 | 0.8° | 64.9° |
| N1 | C10 | C12 | H12 | 105.6° | 175.1° |
| N1 | C10 | C11 | N2 | 145.6° | 175.9° |
| H10 | N1 | C10 | C11 | 97.3° | 25.0° |
| H10 | N1 | C10 | C12 | 35.7° | 95.0° |
| H10 | N1 | C10 | H11 | 149.4° | 145.0° |
| C11 | C10 | C12 | H11 | 116.1° | 120.0° |
| C10 | C11 | O4 | N2 | 179.4° | 180.0° |
| C11 | C10 | C12 | C13 | 19.2° | 64.9° |
| C11 | C10 | C12 | C14 | 128.7° | 175.1° |
| C11 | C10 | C12 | H12 | 124.9° | 55.1° |
| C10 | C11 | N2 | C16 | 2.8° | 6.0° |
| C10 | C11 | N2 | C19 | 174.3° | 174.3° |
| C11 | C10 | N1 | C9 | 82.6° | 155.0° |
| C12 | C10 | C11 | O4 | 96.2° | 124.2° |
| C10 | C12 | C13 | C14 | 148.1° | 120.1° |
| C10 | C12 | C13 | H12 | 105.6° | 120.0° |
| C10 | C12 | C14 | H12 | 106.2° | 120.0° |
| C10 | C12 | C13 | C15 | 155.5° | 174.8° |
| C10 | C12 | C13 | H13 | 83.4° | 54.8° |
| C10 | C12 | C13 | H14 | 34.4° | 65.3° |
| C10 | C12 | C14 | H15 | 180.0° | 60.0° |
| C10 | C12 | C14 | H16 | 60.0° | 180.0° |
| C10 | C12 | C14 | H17 | 60.0° | 60.0° |
| C12 | C10 | C11 | N2 | 84.4° | 55.8° |
| C12 | C10 | N1 | C9 | 144.3° | 85.0° |
| H11 | C10 | C11 | O4 | 147.7° | 115.8° |
| H11 | C10 | C12 | C13 | 96.9° | 175.1° |
| H11 | C10 | C12 | C14 | 115.3° | 55.1° |
| H11 | C10 | C12 | H12 | 8.8° | 64.9° |
| H11 | C10 | C11 | N2 | 31.7° | 64.1° |
| H11 | C10 | N1 | C9 | 30.6° | 35.0° |
| O4 | C11 | N2 | C16 | 176.6° | 174.0° |
| O4 | C11 | N2 | C19 | 6.3° | 5.7° |
| C13 | C12 | C14 | H12 | 106.2° | 120.0° |
| C12 | C13 | C15 | H13 | 121.1° | 120.1° |
| C12 | C13 | C15 | H14 | 121.1° | 120.0° |
| C12 | C13 | H13 | H14 | 116.5° | 120.0° |
| C13 | C12 | C14 | H15 | 32.4° | 180.0° |
| C13 | C12 | C14 | H16 | 87.5° | 59.9° |
| C13 | C12 | C14 | H17 | 152.4° | 60.0° |
| C12 | C13 | C15 | H18 | 180.0° | 176.5° |
| C12 | C13 | C15 | H19 | 60.0° | 56.4° |
| C12 | C13 | C15 | H20 | 60.0° | 63.6° |
| C14 | C12 | C13 | C15 | 7.4° | 65.2° |
| C14 | C12 | C13 | H13 | 128.5° | 174.8° |
| C14 | C12 | C13 | H14 | 113.8° | 54.8° |
| C12 | C14 | H15 | H16 | 120.0° | 120.1° |
| C12 | C14 | H15 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| H12 | C12 | C13 | C15 | 98.9° | 54.8° |
| H12 | C12 | C13 | H13 | 22.2° | 65.2° |
| H12 | C12 | C13 | H14 | 140.0° | 174.7° |
| H12 | C12 | C14 | H15 | 73.8° | 60.0° |
| H12 | C12 | C14 | H16 | 166.2° | 60.0° |
| H12 | C12 | C14 | H17 | 46.2° | 180.0° |
| C15 | C13 | H13 | H14 | 116.5° | 119.9° |
| C13 | C15 | H18 | H19 | 120.0° | 120.1° |
| C13 | C15 | H18 | H20 | 120.0° | 120.0° |
| C13 | C15 | H19 | H20 | 120.0° | 120.0° |
| H13 | C13 | C15 | H18 | 58.9° | 63.5° |
| H13 | C13 | C15 | H19 | 178.9° | 176.5° |
| H13 | C13 | C15 | H20 | 61.1° | 56.5° |
| H14 | C13 | C15 | H18 | 58.9° | 56.5° |
| H14 | C13 | C15 | H19 | 61.1° | 63.6° |
| H14 | C13 | C15 | H20 | 178.9° | 176.4° |
| H15 | C14 | H16 | H17 | 120.0° | 119.9° |
| H18 | C15 | H19 | H20 | 120.0° | 119.9° |
| C16 | N2 | C19 | C11 | 177.6° | 179.7° |
| N2 | C16 | C17 | C20 | 119.0° | 124.0° |
| N2 | C16 | C17 | H21 | 118.9° | 116.1° |
| N2 | C16 | C20 | H21 | 123.0° | 120.1° |
| N2 | C16 | C17 | C18 | 31.2° | 38.9° |
| N2 | C16 | C17 | C23 | 155.9° | 73.4° |
| N2 | C16 | C17 | H22 | 82.2° | 159.2° |
| C16 | N2 | C19 | C18 | 7.1° | 1.1° |
| C16 | N2 | C19 | C24 | 115.6° | 120.6° |
| C16 | N2 | C19 | H25 | 125.1° | 118.2° |
| N2 | C16 | C20 | C21 | 161.3° | 66.4° |
| N2 | C16 | C20 | H26 | 78.2° | 173.2° |
| N2 | C16 | C20 | H27 | 40.8° | 54.0° |
| C19 | N2 | C16 | C17 | 24.4° | 25.5° |
| C19 | N2 | C16 | C20 | 95.1° | 149.6° |
| C19 | N2 | C16 | H21 | 142.5° | 90.5° |
| N2 | C19 | C18 | C17 | 13.5° | 23.2° |
| N2 | C19 | C18 | C24 | 120.2° | 119.5° |
| N2 | C19 | C18 | H25 | 118.4° | 119.3° |
| N2 | C19 | C18 | H23 | 133.0° | 95.2° |
| N2 | C19 | C18 | H24 | 106.0° | 141.3° |
| N2 | C19 | C24 | H25 | 119.9° | 121.1° |
| N2 | C19 | C24 | O9 | 33.5° | 7.3° |
| N2 | C19 | C24 | N3 | 145.9° | 172.7° |
| C17 | C16 | C20 | H21 | 122.0° | 120.0° |
| C16 | C17 | C18 | C23 | 127.4° | 115.4° |
| C16 | C17 | C18 | H22 | 113.3° | 120.2° |
| C16 | C17 | C23 | H22 | 121.6° | 127.2° |
| C16 | C17 | C18 | C19 | 27.5° | 36.9° |
| C16 | C17 | C18 | H23 | 147.0° | 81.7° |
| C16 | C17 | C18 | H24 | 92.0° | 155.0° |
| C17 | C16 | C20 | C21 | 46.2° | 53.5° |
| C17 | C16 | C20 | H26 | 166.7° | 66.9° |
| C17 | C16 | C20 | H27 | 74.3° | 173.9° |
| C16 | C17 | C23 | C22 | 43.4° | 54.7° |
| C16 | C17 | C23 | H31 | 163.9° | 65.6° |
| C16 | C17 | C23 | H32 | 77.2° | 175.1° |
| C17 | C16 | N2 | C11 | 152.9° | 154.2° |
| C20 | C16 | C17 | C18 | 87.9° | 162.9° |
| C20 | C16 | C17 | C23 | 36.9° | 50.6° |
| C20 | C16 | C17 | H22 | 158.8° | 76.8° |
| C16 | C20 | C21 | H26 | 120.5° | 120.4° |
| C16 | C20 | C21 | H27 | 120.5° | 120.5° |
| C16 | C20 | H26 | H27 | 118.5° | 119.2° |
| C16 | C20 | C21 | C22 | 62.2° | 59.2° |
| C16 | C20 | C21 | O5 | 62.7° | 178.9° |
| C16 | C20 | C21 | H28 | 178.0° | 60.5° |
| C20 | C16 | N2 | C11 | 87.6° | 30.2° |
| H21 | C16 | C17 | C18 | 150.1° | 77.2° |
| H21 | C16 | C17 | C23 | 85.2° | 170.5° |
| H21 | C16 | C17 | H22 | 36.8° | 43.1° |
| H21 | C16 | C20 | C21 | 75.8° | 173.5° |
| H21 | C16 | C20 | H26 | 44.7° | 53.1° |
| H21 | C16 | C20 | H27 | 163.8° | 66.0° |
| H21 | C16 | N2 | C11 | 34.8° | 89.7° |
| C18 | C17 | C23 | H22 | 119.0° | 124.4° |
| C17 | C18 | C19 | H23 | 119.5° | 118.4° |
| C17 | C18 | C19 | H24 | 119.5° | 118.1° |
| C17 | C18 | H23 | H24 | 121.4° | 123.3° |
| C17 | C18 | C19 | C24 | 133.6° | 96.3° |
| C17 | C18 | C19 | H25 | 104.9° | 142.4° |
| C18 | C17 | C23 | C22 | 76.0° | 163.1° |
| C18 | C17 | C23 | H31 | 44.5° | 42.8° |
| C18 | C17 | C23 | H32 | 163.5° | 76.6° |
| C23 | C17 | C18 | C19 | 154.9° | 78.4° |
| C23 | C17 | C18 | H23 | 85.6° | 163.0° |
| C23 | C17 | C18 | H24 | 35.4° | 39.6° |
| C17 | C23 | C22 | C21 | 57.1° | 61.9° |
| C17 | C23 | C22 | H31 | 120.5° | 120.3° |
| C17 | C23 | C22 | H32 | 120.5° | 120.3° |
| C17 | C23 | C22 | H29 | 176.9° | 57.8° |
| C17 | C23 | C22 | H30 | 62.7° | 178.3° |
| C17 | C23 | H31 | H32 | 118.4° | 119.4° |
| H22 | C17 | C18 | C19 | 85.8° | 157.1° |
| H22 | C17 | C18 | H23 | 33.7° | 38.5° |
| H22 | C17 | C18 | H24 | 154.7° | 84.9° |
| H22 | C17 | C23 | C22 | 165.0° | 72.5° |
| H22 | C17 | C23 | H31 | 74.5° | 167.2° |
| H22 | C17 | C23 | H32 | 44.5° | 47.8° |
| C19 | C18 | H23 | H24 | 121.4° | 123.4° |
| C18 | C19 | C24 | H25 | 121.7° | 121.1° |
| C18 | C19 | C24 | O9 | 84.9° | 110.5° |
| C18 | C19 | N2 | C11 | 170.5° | 178.7° |
| C18 | C19 | C24 | N3 | 95.7° | 69.5° |
| H23 | C18 | C19 | C24 | 106.8° | 145.3° |
| H23 | C18 | C19 | H25 | 14.6° | 24.1° |
| H24 | C18 | C19 | C24 | 14.1° | 21.8° |
| H24 | C18 | C19 | H25 | 135.6° | 99.4° |
| C19 | C24 | O9 | N3 | 179.3° | 180.0° |
| C19 | C24 | N3 | C25 | 172.8° | 180.0° |
| C19 | C24 | N3 | H34 | 7.1° | 0.0° |
| C24 | C19 | N2 | C11 | 66.8° | 59.1° |
| H25 | C19 | C24 | O9 | 153.4° | 128.4° |
| H25 | C19 | N2 | C11 | 52.4° | 62.1° |
| H25 | C19 | C24 | N3 | 26.0° | 51.6° |
| C21 | C20 | H26 | H27 | 118.5° | 119.1° |
| C20 | C21 | C22 | O5 | 124.1° | 119.8° |
| C20 | C21 | C22 | H28 | 115.8° | 119.7° |
| C20 | C21 | O5 | H28 | 118.6° | 120.5° |
| C20 | C21 | C22 | C23 | 66.1° | 63.2° |
| C20 | C21 | C22 | H29 | 174.0° | 56.6° |
| C20 | C21 | C22 | H30 | 53.7° | 177.1° |
| C20 | C21 | O5 | S1 | 166.3° | 145.0° |
| H26 | C20 | C21 | C22 | 177.3° | 61.2° |
| H26 | C20 | C21 | O5 | 57.8° | 58.5° |
| H26 | C20 | C21 | H28 | 61.5° | 179.1° |
| H27 | C20 | C21 | C22 | 58.3° | 179.6° |
| H27 | C20 | C21 | O5 | 176.9° | 60.6° |
| H27 | C20 | C21 | H28 | 57.6° | 59.9° |
| C22 | C21 | O5 | H28 | 119.4° | 120.5° |
| C21 | C22 | C23 | H29 | 119.8° | 119.8° |
| C21 | C22 | C23 | H30 | 119.8° | 119.8° |
| C21 | C22 | H29 | H30 | 120.5° | 120.4° |
| C21 | C22 | C23 | H31 | 177.6° | 58.4° |
| C21 | C22 | C23 | H32 | 63.4° | 177.8° |
| C22 | C21 | O5 | S1 | 71.8° | 96.0° |
| O5 | C21 | C22 | C23 | 58.0° | 177.1° |
| O5 | C21 | C22 | H29 | 61.9° | 63.2° |
| O5 | C21 | C22 | H30 | 177.8° | 57.3° |
| C21 | O5 | S1 | O6 | 83.6° | 38.6° |
| C21 | O5 | S1 | O7 | 23.8° | 75.0° |
| C21 | O5 | S1 | O8 | 145.6° | 171.4° |
| H28 | C21 | C22 | C23 | 178.1° | 56.5° |
| H28 | C21 | C22 | H29 | 58.2° | 176.3° |
| H28 | C21 | C22 | H30 | 62.1° | 63.2° |
| H28 | C21 | O5 | S1 | 47.7° | 24.5° |
| C23 | C22 | H29 | H30 | 120.5° | 120.4° |
| C22 | C23 | H31 | H32 | 118.4° | 119.4° |
| H29 | C22 | C23 | H31 | 62.6° | 178.1° |
| H29 | C22 | C23 | H32 | 56.4° | 62.5° |
| H30 | C22 | C23 | H31 | 57.8° | 61.4° |
| H30 | C22 | C23 | H32 | 176.8° | 58.0° |
| O5 | S1 | O6 | O7 | 115.2° | 114.1° |
| O5 | S1 | O6 | O8 | 123.2° | 122.9° |
| O5 | S1 | O7 | O8 | 121.1° | 113.5° |
| O5 | S1 | O7 | H33 | 109.7° | 180.0° |
| O6 | S1 | O7 | O8 | 129.2° | 132.9° |
| O6 | S1 | O7 | H33 | 0.0° | 66.5° |
| O8 | S1 | O7 | H33 | 129.2° | 66.4° |
| O9 | C24 | N3 | C25 | 6.5° | 0.0° |
| O9 | C24 | N3 | H34 | 173.5° | 180.0° |
| C25 | N3 | H34 | C24 | 180.0° | 179.9° |
| N3 | C25 | C26 | H35 | 120.6° | 120.0° |
| N3 | C25 | C26 | H36 | 120.6° | 119.9° |
| N3 | C25 | H35 | H36 | 118.1° | 120.0° |
| N3 | C25 | C26 | C27 | 65.5° | 180.0° |
| N3 | C25 | C26 | H37 | 55.4° | 60.0° |
| N3 | C25 | C26 | H38 | 173.6° | 60.1° |
| H34 | N3 | C25 | C26 | 63.9° | 0.1° |
| H34 | N3 | C25 | H35 | 56.7° | 120.0° |
| H34 | N3 | C25 | H36 | 175.5° | 120.0° |
| C26 | C25 | H35 | H36 | 118.1° | 120.0° |
| C25 | C26 | C27 | H37 | 120.9° | 120.0° |
| C25 | C26 | C27 | H38 | 120.9° | 120.0° |
| C25 | C26 | H37 | H38 | 117.2° | 120.0° |
| C25 | C26 | C27 | C28 | 175.2° | 180.0° |
| C25 | C26 | C27 | H39 | 65.0° | 60.0° |
| C25 | C26 | C27 | H40 | 55.3° | 60.0° |
| C26 | C25 | N3 | C24 | 116.1° | 180.0° |
| H35 | C25 | C26 | C27 | 173.9° | 60.0° |
| H35 | C25 | C26 | H37 | 65.2° | 180.0° |
| H35 | C25 | C26 | H38 | 53.0° | 60.0° |
| H35 | C25 | N3 | C24 | 123.3° | 60.0° |
| H36 | C25 | C26 | C27 | 55.1° | 60.0° |
| H36 | C25 | C26 | H37 | 176.0° | 60.0° |
| H36 | C25 | C26 | H38 | 65.8° | 180.0° |
| H36 | C25 | N3 | C24 | 4.5° | 60.0° |
| C27 | C26 | H37 | H38 | 117.2° | 120.0° |
| C26 | C27 | C28 | H39 | 119.8° | 120.0° |
| C26 | C27 | C28 | H40 | 119.8° | 120.0° |
| C26 | C27 | H39 | H40 | 120.5° | 120.0° |
| C26 | C27 | C28 | N4 | 166.7° | 180.0° |
| C26 | C27 | C28 | H41 | 72.6° | 60.0° |
| C26 | C27 | C28 | H42 | 46.0° | 60.0° |
| H37 | C26 | C27 | C28 | 54.3° | 60.0° |
| H37 | C26 | C27 | H39 | 174.1° | 180.0° |
| H37 | C26 | C27 | H40 | 65.6° | 60.0° |
| H38 | C26 | C27 | C28 | 63.9° | 60.0° |
| H38 | C26 | C27 | H39 | 55.9° | 60.0° |
| H38 | C26 | C27 | H40 | 176.3° | 180.0° |
| C28 | C27 | H39 | H40 | 120.5° | 120.0° |
| C27 | C28 | N4 | H41 | 120.7° | 120.0° |
| C27 | C28 | N4 | H42 | 120.7° | 120.0° |
| C27 | C28 | H41 | H42 | 117.7° | 120.0° |
| C27 | C28 | N4 | C29 | 178.8° | 180.0° |
| C27 | C28 | N4 | H43 | 1.2° | 0.0° |
| H39 | C27 | C28 | N4 | 46.9° | 60.0° |
| H39 | C27 | C28 | H41 | 167.6° | 180.0° |
| H39 | C27 | C28 | H42 | 73.9° | 60.0° |
| H40 | C27 | C28 | N4 | 73.5° | 60.0° |
| H40 | C27 | C28 | H41 | 47.3° | 60.0° |
| H40 | C27 | C28 | H42 | 165.8° | 180.0° |
| N4 | C28 | H41 | H42 | 117.7° | 120.0° |
| C28 | N4 | C29 | H43 | 180.0° | 180.0° |
| C28 | N4 | C29 | N5 | 179.7° | 180.0° |
| C28 | N4 | C29 | N6 | 0.8° | 0.0° |
| H41 | C28 | N4 | C29 | 60.5° | 60.0° |
| H41 | C28 | N4 | H43 | 119.5° | 120.0° |
| H42 | C28 | N4 | C29 | 58.0° | 60.0° |
| H42 | C28 | N4 | H43 | 122.0° | 120.0° |
| N4 | C29 | N5 | N6 | 178.9° | 180.0° |
| N4 | C29 | N5 | H44 | 178.9° | 180.0° |
| N4 | C29 | N6 | H45 | 178.9° | 0.0° |
| N4 | C29 | N6 | H46 | 1.1° | 180.0° |
| H43 | N4 | C29 | N5 | 0.3° | 0.0° |
| H43 | N4 | C29 | N6 | 179.2° | 180.0° |
| N5 | C29 | N6 | H45 | 0.0° | 179.9° |
| N5 | C29 | N6 | H46 | 180.0° | 0.0° |
| N6 | C29 | N5 | H44 | 0.0° | 0.0° |
| C29 | N6 | H45 | H46 | 179.9° | 180.0° |
