PRD_000330
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.25Å | |
| C12 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | O6 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.25Å | |
| C17 | O8 | sing | 1.34Å | 1.25Å | |
| O8 | H19 | sing | 0.97Å | 0.95Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | O9 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | N5 | sing | 1.40Å | 1.41Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C23 | O10 | doub | 1.21Å | 1.23Å | |
| C23 | N5 | sing | 1.35Å | 1.40Å | |
| C23 | C26 | sing | 1.51Å | 1.53Å | |
| N5 | C24 | sing | 1.46Å | 1.47Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | O11 | doub | 1.21Å | 1.35Å | |
| C25 | O12 | sing | 1.34Å | 1.22Å | |
| O12 | H32 | sing | 0.97Å | 0.95Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | O13 | doub | 1.21Å | 1.23Å | |
| C28 | O14 | sing | 1.34Å | 1.37Å | |
| O14 | C29 | sing | 1.45Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C19 | N4 | sing | 1.35Å | 1.32Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.7° | 120.0° |
| O1 | C1 | N1 | 130.5° | 120.0° |
| C1 | O2 | C2 | 117.2° | 117.0° |
| O2 | C1 | N1 | 96.1° | 120.0° |
| O2 | C2 | C3 | 114.0° | 109.4° |
| O2 | C2 | H1 | 108.3° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.5° |
| C3 | C2 | H1 | 108.4° | 109.4° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C2 | C3 | C4 | 117.5° | 120.0° |
| C2 | C3 | C8 | 123.4° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 119.1° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C3 | C8 | C7 | 120.3° | 120.0° |
| C3 | C8 | H7 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.1° |
| C9 | N1 | H8 | 118.6° | 120.0° |
| N1 | C9 | C10 | 113.8° | 109.5° |
| N1 | C9 | C11 | 110.5° | 109.5° |
| N1 | C9 | H9 | 108.4° | 109.5° |
| C9 | N1 | C1 | 122.8° | 120.0° |
| H8 | N1 | C1 | 118.6° | 120.0° |
| C10 | C9 | C11 | 108.9° | 109.5° |
| C10 | C9 | H9 | 107.6° | 109.5° |
| C9 | C10 | O3 | 121.2° | 120.0° |
| C9 | C10 | N2 | 115.5° | 120.0° |
| C11 | C9 | H9 | 107.5° | 109.5° |
| C9 | C11 | C12 | 112.6° | 109.5° |
| C9 | C11 | H10 | 108.7° | 109.4° |
| C9 | C11 | H11 | 108.7° | 109.4° |
| O3 | C10 | N2 | 123.3° | 120.0° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | O4 | 118.1° | 120.0° |
| C11 | C12 | O5 | 118.9° | 120.0° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| O4 | C12 | O5 | 123.0° | 120.0° |
| C12 | O5 | H12 | 109.5° | 117.0° |
| C13 | N2 | H13 | 118.7° | 120.0° |
| N2 | C13 | C14 | 106.1° | 109.5° |
| N2 | C13 | C15 | 110.9° | 109.4° |
| N2 | C13 | H14 | 110.7° | 109.5° |
| C13 | N2 | C10 | 122.5° | 120.0° |
| H13 | N2 | C10 | 118.8° | 120.0° |
| C14 | C13 | C15 | 109.8° | 109.5° |
| C14 | C13 | H14 | 109.7° | 109.5° |
| C13 | C14 | O6 | 120.2° | 120.0° |
| C13 | C14 | N3 | 116.9° | 120.0° |
| C15 | C13 | H14 | 109.6° | 109.5° |
| C13 | C15 | C16 | 114.4° | 109.5° |
| C13 | C15 | H15 | 108.2° | 109.5° |
| C13 | C15 | H16 | 108.2° | 109.5° |
| O6 | C14 | N3 | 122.9° | 120.0° |
| C16 | C15 | H15 | 108.2° | 109.4° |
| C16 | C15 | H16 | 108.2° | 109.5° |
| C15 | C16 | C17 | 112.9° | 109.5° |
| C15 | C16 | H17 | 108.6° | 109.5° |
| C15 | C16 | H18 | 108.6° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| C17 | C16 | H17 | 108.6° | 109.5° |
| C17 | C16 | H18 | 108.6° | 109.4° |
| C16 | C17 | O7 | 118.9° | 120.0° |
| C16 | C17 | O8 | 118.5° | 120.0° |
| H17 | C16 | H18 | 109.4° | 109.4° |
| O7 | C17 | O8 | 122.6° | 120.0° |
| C17 | O8 | H19 | 109.5° | 117.0° |
| C18 | N3 | H20 | 119.5° | 120.0° |
| N3 | C18 | C19 | 111.5° | 109.4° |
| N3 | C18 | C20 | 111.4° | 109.5° |
| N3 | C18 | H21 | 108.9° | 109.4° |
| C18 | N3 | C14 | 120.9° | 120.0° |
| H20 | N3 | C14 | 119.5° | 120.0° |
| C19 | C18 | C20 | 108.9° | 109.5° |
| C19 | C18 | H21 | 108.2° | 109.5° |
| C18 | C19 | O9 | 120.8° | 120.0° |
| C18 | C19 | N4 | 122.1° | 120.0° |
| C20 | C18 | H21 | 107.9° | 109.5° |
| C18 | C20 | C21 | 109.9° | 109.5° |
| C18 | C20 | C22 | 110.1° | 109.5° |
| C18 | C20 | H22 | 108.5° | 109.5° |
| O9 | C19 | N4 | 112.9° | 120.0° |
| C21 | C20 | C22 | 110.6° | 109.5° |
| C21 | C20 | H22 | 108.9° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.4° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C22 | C20 | H22 | 108.8° | 109.5° |
| C20 | C22 | H26 | 109.5° | 109.5° |
| C20 | C22 | H27 | 109.5° | 109.5° |
| C20 | C22 | H28 | 109.4° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H25 | 109.4° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.4° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.4° |
| H27 | C22 | H28 | 109.4° | 109.4° |
| N5 | N4 | H29 | 107.3° | 120.0° |
| N4 | N5 | C23 | 122.9° | 120.0° |
| N4 | N5 | C24 | 114.7° | 120.0° |
| N5 | N4 | C19 | 145.4° | 120.0° |
| H29 | N4 | C19 | 107.3° | 120.0° |
| O10 | C23 | N5 | 121.8° | 119.9° |
| O10 | C23 | C26 | 121.5° | 120.0° |
| N5 | C23 | C26 | 116.7° | 120.0° |
| C23 | N5 | C24 | 122.4° | 120.0° |
| C23 | C26 | C27 | 113.8° | 109.4° |
| C23 | C26 | H33 | 108.3° | 109.4° |
| C23 | C26 | H34 | 108.4° | 109.5° |
| N5 | C24 | C25 | 112.4° | 109.5° |
| N5 | C24 | H30 | 108.7° | 109.5° |
| N5 | C24 | H31 | 108.7° | 109.5° |
| C25 | C24 | H30 | 108.7° | 109.5° |
| C25 | C24 | H31 | 108.8° | 109.5° |
| C24 | C25 | O11 | 112.6° | 120.0° |
| C24 | C25 | O12 | 127.0° | 120.0° |
| H30 | C24 | H31 | 109.5° | 109.4° |
| O11 | C25 | O12 | 120.5° | 120.0° |
| C25 | O12 | H32 | 109.5° | 117.0° |
| C27 | C26 | H33 | 108.4° | 109.5° |
| C27 | C26 | H34 | 108.4° | 109.5° |
| C26 | C27 | C28 | 111.9° | 109.4° |
| C26 | C27 | H35 | 108.9° | 109.5° |
| C26 | C27 | H36 | 108.8° | 109.4° |
| H33 | C26 | H34 | 109.5° | 109.5° |
| C28 | C27 | H35 | 108.8° | 109.5° |
| C28 | C27 | H36 | 108.8° | 109.5° |
| C27 | C28 | O13 | 125.3° | 120.1° |
| C27 | C28 | O14 | 109.5° | 120.0° |
| H35 | C27 | H36 | 109.5° | 109.5° |
| O13 | C28 | O14 | 125.3° | 119.9° |
| C28 | O14 | C29 | 115.1° | 117.1° |
| O14 | C29 | C30 | 108.1° | 109.5° |
| O14 | C29 | H37 | 109.8° | 109.5° |
| O14 | C29 | H38 | 109.8° | 109.5° |
| C30 | C29 | H37 | 109.8° | 109.5° |
| C30 | C29 | H38 | 109.8° | 109.5° |
| C29 | C30 | H39 | 109.5° | 109.5° |
| C29 | C30 | H40 | 109.5° | 109.5° |
| C29 | C30 | H41 | 109.5° | 109.5° |
| H37 | C29 | H38 | 109.5° | 109.5° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| H39 | C30 | H41 | 109.5° | 109.4° |
| H40 | C30 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 153.3° | 179.8° |
| O1 | C1 | O2 | C2 | 0.2° | 0.1° |
| O1 | C1 | N1 | C9 | 31.0° | 5.0° |
| O1 | C1 | N1 | H8 | 149.0° | 175.0° |
| C1 | O2 | C2 | C3 | 179.9° | 180.0° |
| C1 | O2 | C2 | H1 | 59.3° | 60.1° |
| C1 | O2 | C2 | H2 | 59.4° | 60.0° |
| O2 | C1 | N1 | C9 | 177.2° | 174.8° |
| O2 | C1 | N1 | H8 | 2.8° | 5.2° |
| O2 | C2 | C3 | H1 | 120.6° | 120.0° |
| O2 | C2 | C3 | H2 | 120.6° | 120.0° |
| O2 | C2 | H1 | H2 | 118.0° | 120.1° |
| O2 | C2 | C3 | C4 | 179.7° | 90.0° |
| O2 | C2 | C3 | C8 | 0.2° | 90.3° |
| C2 | O2 | C1 | N1 | 153.2° | 179.7° |
| C3 | C2 | H1 | H2 | 118.0° | 120.0° |
| C2 | C3 | C4 | C8 | 179.9° | 179.6° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 0.1° | 0.1° |
| C2 | C3 | C8 | C7 | 179.9° | 179.8° |
| C2 | C3 | C8 | H7 | 0.1° | 0.1° |
| H1 | C2 | C3 | C4 | 59.6° | 29.9° |
| H1 | C2 | C3 | C8 | 120.5° | 149.7° |
| H2 | C2 | C3 | C4 | 59.1° | 150.0° |
| H2 | C2 | C3 | C8 | 120.8° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.6° |
| C4 | C3 | C8 | H7 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C8 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.9° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| H3 | C4 | C5 | C6 | 180.0° | 180.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| H4 | C5 | C6 | C7 | 180.0° | 180.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.9° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 123.8° | 120.0° |
| N1 | C9 | C10 | H9 | 120.1° | 120.0° |
| N1 | C9 | C11 | H9 | 118.0° | 120.0° |
| N1 | C9 | C10 | O3 | 37.5° | 0.0° |
| N1 | C9 | C11 | C12 | 71.6° | 64.0° |
| N1 | C9 | C11 | H10 | 48.9° | 56.0° |
| N1 | C9 | C11 | H11 | 168.0° | 175.9° |
| N1 | C9 | C10 | N2 | 142.3° | 180.0° |
| H8 | N1 | C9 | C10 | 57.4° | 94.2° |
| H8 | N1 | C9 | C11 | 65.5° | 25.8° |
| H8 | N1 | C9 | H9 | 177.0° | 145.8° |
| C10 | C9 | C11 | H9 | 116.2° | 120.0° |
| C9 | C10 | O3 | N2 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 162.7° | 176.0° |
| C10 | C9 | C11 | H10 | 76.8° | 64.1° |
| C10 | C9 | C11 | H11 | 42.3° | 55.9° |
| C9 | C10 | N2 | C13 | 178.6° | 180.0° |
| C9 | C10 | N2 | H13 | 1.4° | 0.0° |
| C10 | C9 | N1 | C1 | 122.6° | 85.8° |
| C11 | C9 | C10 | O3 | 86.3° | 120.0° |
| C9 | C11 | C12 | H10 | 120.5° | 120.0° |
| C9 | C11 | C12 | H11 | 120.4° | 120.0° |
| C9 | C11 | H10 | H11 | 118.6° | 120.0° |
| C9 | C11 | C12 | O4 | 44.6° | 5.8° |
| C9 | C11 | C12 | O5 | 136.1° | 174.2° |
| C11 | C9 | N1 | C1 | 114.5° | 154.1° |
| C11 | C9 | C10 | N2 | 93.9° | 60.0° |
| H9 | C9 | C10 | O3 | 157.5° | 120.0° |
| H9 | C9 | C11 | C12 | 46.5° | 55.9° |
| H9 | C9 | C11 | H10 | 167.0° | 175.9° |
| H9 | C9 | C11 | H11 | 74.0° | 64.1° |
| H9 | C9 | N1 | C1 | 2.9° | 34.2° |
| H9 | C9 | C10 | N2 | 22.2° | 60.0° |
| O3 | C10 | N2 | C13 | 1.7° | 0.0° |
| O3 | C10 | N2 | H13 | 178.3° | 180.0° |
| C12 | C11 | H10 | H11 | 118.6° | 120.1° |
| C11 | C12 | O4 | O5 | 179.2° | 180.0° |
| C11 | C12 | O5 | H12 | 179.2° | 180.0° |
| H10 | C11 | C12 | O4 | 165.1° | 125.8° |
| H10 | C11 | C12 | O5 | 15.6° | 54.3° |
| H11 | C11 | C12 | O4 | 75.8° | 114.2° |
| H11 | C11 | C12 | O5 | 103.4° | 65.8° |
| O4 | C12 | O5 | H12 | 0.0° | 0.0° |
| C13 | N2 | H13 | C10 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 119.9° | 120.0° |
| N2 | C13 | C14 | H14 | 119.6° | 120.0° |
| N2 | C13 | C15 | H14 | 122.5° | 119.9° |
| N2 | C13 | C14 | O6 | 22.6° | 0.1° |
| N2 | C13 | C15 | C16 | 54.3° | 65.0° |
| N2 | C13 | C15 | H15 | 66.5° | 55.0° |
| N2 | C13 | C15 | H16 | 175.0° | 175.0° |
| N2 | C13 | C14 | N3 | 157.0° | 180.0° |
| H13 | N2 | C13 | C14 | 47.9° | 25.0° |
| H13 | N2 | C13 | C15 | 71.3° | 95.0° |
| H13 | N2 | C13 | H14 | 166.8° | 145.0° |
| C14 | C13 | C15 | H14 | 120.6° | 120.0° |
| C13 | C14 | O6 | N3 | 179.5° | 179.9° |
| C14 | C13 | C15 | C16 | 171.2° | 175.0° |
| C14 | C13 | C15 | H15 | 50.4° | 65.0° |
| C14 | C13 | C15 | H16 | 68.1° | 55.0° |
| C13 | C14 | N3 | C18 | 180.0° | 179.9° |
| C13 | C14 | N3 | H20 | 0.0° | 0.0° |
| C14 | C13 | N2 | C10 | 132.1° | 155.0° |
| C15 | C13 | C14 | O6 | 97.4° | 120.0° |
| C13 | C15 | C16 | H15 | 120.7° | 120.0° |
| C13 | C15 | C16 | H16 | 120.7° | 120.0° |
| C13 | C15 | H15 | H16 | 117.7° | 120.0° |
| C13 | C15 | C16 | C17 | 171.5° | 180.0° |
| C13 | C15 | C16 | H17 | 51.0° | 59.9° |
| C13 | C15 | C16 | H18 | 68.0° | 60.0° |
| C15 | C13 | N2 | C10 | 108.7° | 85.0° |
| C15 | C13 | C14 | N3 | 83.1° | 60.0° |
| H14 | C13 | C14 | O6 | 142.1° | 119.9° |
| H14 | C13 | C15 | C16 | 68.3° | 55.0° |
| H14 | C13 | C15 | H15 | 171.0° | 175.0° |
| H14 | C13 | C15 | H16 | 52.5° | 65.0° |
| H14 | C13 | N2 | C10 | 13.2° | 35.0° |
| H14 | C13 | C14 | N3 | 37.4° | 60.0° |
| O6 | C14 | N3 | C18 | 0.4° | 0.0° |
| O6 | C14 | N3 | H20 | 179.5° | 179.9° |
| C16 | C15 | H15 | H16 | 117.8° | 119.9° |
| C15 | C16 | C17 | H17 | 120.5° | 120.1° |
| C15 | C16 | C17 | H18 | 120.5° | 120.0° |
| C15 | C16 | H17 | H18 | 118.4° | 119.9° |
| C15 | C16 | C17 | O7 | 46.4° | 0.0° |
| C15 | C16 | C17 | O8 | 134.0° | 180.0° |
| H15 | C15 | C16 | C17 | 67.8° | 59.9° |
| H15 | C15 | C16 | H17 | 171.7° | 180.0° |
| H15 | C15 | C16 | H18 | 52.7° | 60.1° |
| H16 | C15 | C16 | C17 | 50.7° | 60.0° |
| H16 | C15 | C16 | H17 | 69.8° | 60.1° |
| H16 | C15 | C16 | H18 | 171.3° | 180.0° |
| C17 | C16 | H17 | H18 | 118.4° | 120.0° |
| C16 | C17 | O7 | O8 | 179.6° | 180.0° |
| C16 | C17 | O8 | H19 | 179.5° | 179.9° |
| H17 | C16 | C17 | O7 | 167.0° | 120.1° |
| H17 | C16 | C17 | O8 | 13.5° | 60.0° |
| H18 | C16 | C17 | O7 | 74.1° | 120.0° |
| H18 | C16 | C17 | O8 | 105.5° | 60.0° |
| O7 | C17 | O8 | H19 | 0.0° | 0.1° |
| C18 | N3 | H20 | C14 | 180.0° | 179.9° |
| N3 | C18 | C19 | C20 | 123.3° | 120.0° |
| N3 | C18 | C19 | H21 | 119.8° | 119.9° |
| N3 | C18 | C20 | H21 | 119.5° | 120.0° |
| N3 | C18 | C19 | O9 | 6.8° | 18.3° |
| N3 | C18 | C20 | C21 | 64.9° | 64.8° |
| N3 | C18 | C20 | C22 | 57.2° | 55.2° |
| N3 | C18 | C20 | H22 | 176.2° | 175.2° |
| N3 | C18 | C19 | N4 | 148.5° | 161.7° |
| H20 | N3 | C18 | C19 | 72.7° | 25.1° |
| H20 | N3 | C18 | C20 | 49.1° | 94.9° |
| H20 | N3 | C18 | H21 | 168.0° | 145.0° |
| C19 | C18 | C20 | H21 | 117.2° | 120.0° |
| C18 | C19 | O9 | N4 | 157.4° | 179.9° |
| C19 | C18 | C20 | C21 | 171.8° | 175.2° |
| C19 | C18 | C20 | C22 | 66.1° | 64.8° |
| C19 | C18 | C20 | H22 | 52.9° | 55.2° |
| C18 | C19 | N4 | N5 | 174.3° | 175.2° |
| C18 | C19 | N4 | H29 | 5.7° | 4.8° |
| C19 | C18 | N3 | C14 | 107.3° | 155.0° |
| C20 | C18 | C19 | O9 | 116.4° | 101.7° |
| C18 | C20 | C21 | C22 | 121.8° | 120.0° |
| C18 | C20 | C21 | H22 | 118.7° | 120.0° |
| C18 | C20 | C22 | H22 | 118.9° | 120.0° |
| C18 | C20 | C21 | H23 | 180.0° | 67.8° |
| C18 | C20 | C21 | H24 | 60.0° | 172.1° |
| C18 | C20 | C21 | H25 | 60.0° | 52.2° |
| C18 | C20 | C22 | H26 | 180.0° | 60.0° |
| C18 | C20 | C22 | H27 | 60.0° | 180.0° |
| C18 | C20 | C22 | H28 | 60.0° | 60.0° |
| C20 | C18 | C19 | N4 | 88.3° | 78.2° |
| C20 | C18 | N3 | C14 | 130.9° | 85.0° |
| H21 | C18 | C19 | O9 | 126.6° | 138.3° |
| H21 | C18 | C20 | C21 | 54.7° | 55.2° |
| H21 | C18 | C20 | C22 | 176.7° | 175.2° |
| H21 | C18 | C20 | H22 | 64.3° | 64.8° |
| H21 | C18 | C19 | N4 | 28.7° | 41.8° |
| H21 | C18 | N3 | C14 | 12.0° | 35.0° |
| O9 | C19 | N4 | N5 | 28.6° | 4.9° |
| O9 | C19 | N4 | H29 | 151.4° | 175.1° |
| C21 | C20 | C22 | H22 | 119.5° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H25 | 120.0° | 120.0° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C21 | C20 | C22 | H26 | 58.4° | 180.0° |
| C21 | C20 | C22 | H27 | 61.6° | 60.0° |
| C21 | C20 | C22 | H28 | 178.4° | 60.0° |
| C22 | C20 | C21 | H23 | 58.2° | 52.2° |
| C22 | C20 | C21 | H24 | 178.2° | 67.9° |
| C22 | C20 | C21 | H25 | 61.8° | 172.2° |
| C20 | C22 | H26 | H27 | 120.0° | 120.1° |
| C20 | C22 | H26 | H28 | 120.0° | 120.0° |
| C20 | C22 | H27 | H28 | 119.9° | 120.0° |
| H22 | C20 | C21 | H23 | 61.3° | 172.2° |
| H22 | C20 | C21 | H24 | 58.7° | 52.1° |
| H22 | C20 | C21 | H25 | 178.7° | 67.8° |
| H22 | C20 | C22 | H26 | 61.2° | 60.0° |
| H22 | C20 | C22 | H27 | 178.8° | 60.0° |
| H22 | C20 | C22 | H28 | 58.9° | 180.0° |
| H23 | C21 | H24 | H25 | 120.0° | 120.0° |
| H26 | C22 | H27 | H28 | 120.0° | 119.9° |
| N5 | N4 | H29 | C19 | 180.0° | 180.0° |
| N4 | N5 | C23 | O10 | 180.0° | 180.0° |
| N4 | N5 | C23 | C24 | 179.4° | 180.0° |
| N4 | N5 | C23 | C26 | 0.6° | 0.0° |
| N4 | N5 | C24 | C25 | 67.4° | 95.0° |
| N4 | N5 | C24 | H30 | 53.0° | 145.0° |
| N4 | N5 | C24 | H31 | 172.2° | 25.0° |
| H29 | N4 | N5 | C23 | 114.0° | 75.0° |
| H29 | N4 | N5 | C24 | 65.5° | 105.0° |
| O10 | C23 | N5 | C26 | 179.4° | 179.9° |
| O10 | C23 | N5 | C24 | 0.6° | 0.0° |
| O10 | C23 | C26 | C27 | 23.5° | 0.1° |
| O10 | C23 | C26 | H33 | 97.1° | 120.1° |
| O10 | C23 | C26 | H34 | 144.2° | 119.9° |
| C23 | N5 | C24 | C25 | 113.2° | 85.0° |
| C23 | N5 | C24 | H30 | 126.4° | 35.0° |
| C23 | N5 | C24 | H31 | 7.3° | 155.0° |
| N5 | C23 | C26 | C27 | 157.1° | 180.0° |
| N5 | C23 | C26 | H33 | 82.3° | 60.0° |
| N5 | C23 | C26 | H34 | 36.4° | 60.0° |
| C23 | N5 | N4 | C19 | 66.0° | 105.0° |
| C26 | C23 | N5 | C24 | 178.8° | 180.0° |
| C23 | C26 | C27 | H33 | 120.6° | 120.0° |
| C23 | C26 | C27 | H34 | 120.6° | 120.0° |
| C23 | C26 | H33 | H34 | 118.0° | 120.0° |
| C23 | C26 | C27 | C28 | 92.4° | 180.0° |
| C23 | C26 | C27 | H35 | 28.0° | 60.0° |
| C23 | C26 | C27 | H36 | 147.3° | 60.0° |
| N5 | C24 | C25 | H30 | 120.4° | 120.1° |
| N5 | C24 | C25 | H31 | 120.4° | 120.0° |
| N5 | C24 | H30 | H31 | 118.6° | 120.0° |
| N5 | C24 | C25 | O11 | 153.0° | 0.0° |
| N5 | C24 | C25 | O12 | 27.6° | 180.0° |
| C24 | N5 | N4 | C19 | 114.5° | 75.0° |
| C25 | C24 | H30 | H31 | 118.7° | 120.0° |
| C24 | C25 | O11 | O12 | 179.5° | 180.0° |
| C24 | C25 | O12 | H32 | 179.4° | 180.0° |
| H30 | C24 | C25 | O11 | 32.6° | 120.1° |
| H30 | C24 | C25 | O12 | 148.0° | 59.9° |
| H31 | C24 | C25 | O11 | 86.6° | 120.0° |
| H31 | C24 | C25 | O12 | 92.9° | 60.0° |
| O11 | C25 | O12 | H32 | 0.0° | 0.1° |
| C27 | C26 | H33 | H34 | 118.0° | 120.0° |
| C26 | C27 | C28 | H35 | 120.4° | 120.0° |
| C26 | C27 | C28 | H36 | 120.3° | 119.9° |
| C26 | C27 | H35 | H36 | 118.9° | 120.0° |
| C26 | C27 | C28 | O13 | 25.9° | 0.0° |
| C26 | C27 | C28 | O14 | 153.7° | 180.0° |
| H33 | C26 | C27 | C28 | 147.0° | 60.0° |
| H33 | C26 | C27 | H35 | 92.6° | 180.0° |
| H33 | C26 | C27 | H36 | 26.6° | 59.9° |
| H34 | C26 | C27 | C28 | 28.3° | 60.0° |
| H34 | C26 | C27 | H35 | 148.6° | 60.0° |
| H34 | C26 | C27 | H36 | 92.1° | 180.0° |
| C28 | C27 | H35 | H36 | 118.9° | 120.0° |
| C27 | C28 | O13 | O14 | 179.5° | 180.0° |
| C27 | C28 | O14 | C29 | 118.1° | 180.0° |
| H35 | C27 | C28 | O13 | 146.2° | 120.0° |
| H35 | C27 | C28 | O14 | 33.4° | 60.0° |
| H36 | C27 | C28 | O13 | 94.5° | 120.0° |
| H36 | C27 | C28 | O14 | 85.9° | 60.1° |
| O13 | C28 | O14 | C29 | 62.3° | 0.0° |
| C28 | O14 | C29 | C30 | 134.2° | 180.0° |
| C28 | O14 | C29 | H37 | 106.0° | 60.0° |
| C28 | O14 | C29 | H38 | 14.5° | 60.0° |
| O14 | C29 | C30 | H37 | 119.8° | 120.0° |
| O14 | C29 | C30 | H38 | 119.8° | 120.0° |
| O14 | C29 | H37 | H38 | 120.7° | 120.0° |
| O14 | C29 | C30 | H39 | 180.0° | 180.0° |
| O14 | C29 | C30 | H40 | 60.0° | 60.0° |
| O14 | C29 | C30 | H41 | 60.0° | 60.0° |
| C30 | C29 | H37 | H38 | 120.6° | 120.0° |
| C29 | C30 | H39 | H40 | 120.0° | 120.1° |
| C29 | C30 | H39 | H41 | 120.0° | 120.0° |
| C29 | C30 | H40 | H41 | 120.0° | 120.0° |
| H37 | C29 | C30 | H39 | 60.2° | 59.9° |
| H37 | C29 | C30 | H40 | 179.8° | 180.0° |
| H37 | C29 | C30 | H41 | 59.8° | 60.0° |
| H38 | C29 | C30 | H39 | 60.2° | 60.0° |
| H38 | C29 | C30 | H40 | 59.8° | 60.0° |
| H38 | C29 | C30 | H41 | 179.8° | 180.0° |
| H39 | C30 | H40 | H41 | 120.0° | 119.9° |
