PRD_000670
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 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 | 1.46Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.25Å | |
| C13 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| N2 | C14 | sing | 1.47Å | 1.45Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| N3 | N4 | sing | 1.40Å | 1.40Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| N4 | C22 | sing | 1.35Å | 1.40Å | |
| O7 | C21 | doub | 1.21Å | 1.23Å | |
| O9 | C23 | sing | 1.34Å | 1.35Å | |
| O9 | H25 | sing | 0.97Å | 0.95Å | |
| O10 | C23 | doub | 1.21Å | 1.23Å | |
| O11 | C24 | sing | 1.43Å | 1.43Å | |
| O11 | H26 | sing | 0.97Å | 0.95Å | |
| C19 | C22 | sing | 1.51Å | 1.53Å | |
| C19 | C24 | sing | 1.53Å | 1.53Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | O8 | doub | 1.21Å | 1.24Å | |
| C23 | C20 | sing | 1.51Å | 1.52Å | |
| C24 | C21 | sing | 1.51Å | 1.54Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C31 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.38Å | 1.43Å | Aromatic |
| C29 | H35 | sing | 1.08Å | 1.08Å | |
| C30 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | N5 | sing | 1.47Å | 1.45Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| N5 | H41 | sing | 1.01Å | 1.00Å | |
| N5 | H42 | sing | 1.01Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | N3 | sing | 1.35Å | 1.30Å | |
| C21 | N5 | sing | 1.40Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 127.0° | 120.0° |
| O1 | C1 | N1 | 148.5° | 120.0° |
| C1 | O2 | C2 | 117.7° | 117.1° |
| O2 | C1 | N1 | 84.4° | 120.1° |
| O2 | C2 | C3 | 113.5° | 109.5° |
| O2 | C2 | H1 | 108.4° | 109.4° |
| O2 | C2 | H2 | 108.4° | 109.4° |
| C3 | C2 | H1 | 108.5° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | C4 | 117.7° | 120.0° |
| C2 | C3 | C8 | 123.3° | 119.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 119.0° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H3 | 119.6° | 120.0° |
| C3 | C8 | C7 | 120.2° | 120.0° |
| C3 | C8 | H7 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H4 | 120.0° | 119.9° |
| C6 | C5 | H4 | 120.1° | 120.1° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C7 | C6 | H5 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | H6 | 119.9° | 120.1° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C9 | N1 | H8 | 118.4° | 120.0° |
| N1 | C9 | C10 | 110.1° | 109.5° |
| N1 | C9 | C11 | 110.7° | 109.5° |
| N1 | C9 | H9 | 109.3° | 109.4° |
| C9 | N1 | C1 | 123.3° | 120.1° |
| H8 | N1 | C1 | 118.3° | 120.0° |
| C10 | C9 | C11 | 109.9° | 109.5° |
| C10 | C9 | H9 | 108.4° | 109.5° |
| C9 | C10 | O3 | 120.9° | 120.0° |
| C9 | C10 | N2 | 116.1° | 120.0° |
| C11 | C9 | H9 | 108.3° | 109.4° |
| C9 | C11 | C12 | 114.1° | 109.5° |
| C9 | C11 | H10 | 108.3° | 109.4° |
| C9 | C11 | H11 | 108.3° | 109.5° |
| O3 | C10 | N2 | 123.0° | 120.0° |
| C12 | C11 | H10 | 108.3° | 109.5° |
| C12 | C11 | H11 | 108.3° | 109.5° |
| C11 | C12 | C13 | 113.2° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C11 | C12 | H13 | 108.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| C13 | C12 | H12 | 108.6° | 109.4° |
| C13 | C12 | H13 | 108.5° | 109.5° |
| C12 | C13 | O4 | 118.1° | 120.0° |
| C12 | C13 | O5 | 119.0° | 120.0° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| O4 | C13 | O5 | 122.9° | 120.0° |
| C13 | O5 | H14 | 109.5° | 117.0° |
| C14 | N2 | H15 | 119.4° | 120.0° |
| N2 | C14 | C15 | 111.9° | 109.5° |
| N2 | C14 | C16 | 111.4° | 109.4° |
| N2 | C14 | H16 | 108.9° | 109.5° |
| C14 | N2 | C10 | 121.3° | 120.0° |
| H15 | N2 | C10 | 119.4° | 120.0° |
| C15 | C14 | C16 | 108.8° | 109.5° |
| C15 | C14 | H16 | 108.0° | 109.5° |
| C14 | C15 | O6 | 121.3° | 120.0° |
| C14 | C15 | N3 | 121.7° | 120.0° |
| C16 | C14 | H16 | 107.8° | 109.4° |
| C14 | C16 | C17 | 109.9° | 109.5° |
| C14 | C16 | C18 | 110.1° | 109.5° |
| C14 | C16 | H17 | 108.6° | 109.4° |
| O6 | C15 | N3 | 117.0° | 120.0° |
| C17 | C16 | C18 | 110.5° | 109.5° |
| C17 | C16 | H17 | 108.9° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.4° |
| C16 | C17 | H19 | 109.5° | 109.4° |
| C16 | C17 | H20 | 109.4° | 109.5° |
| C18 | C16 | H17 | 108.8° | 109.5° |
| C16 | C18 | H21 | 109.5° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C16 | C18 | H23 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.4° | 109.4° |
| H21 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.4° |
| N4 | N3 | H24 | 105.9° | 120.0° |
| N3 | N4 | C22 | 122.3° | 120.0° |
| N3 | N4 | C20 | 114.8° | 120.0° |
| N4 | N3 | C15 | 148.2° | 120.0° |
| H24 | N3 | C15 | 105.9° | 120.0° |
| N4 | C22 | C19 | 117.0° | 120.0° |
| C22 | N4 | C20 | 122.9° | 120.0° |
| N4 | C22 | O8 | 121.2° | 120.0° |
| O7 | C21 | C24 | 124.3° | 120.0° |
| O7 | C21 | N5 | 124.0° | 119.9° |
| C23 | O9 | H25 | 109.5° | 117.0° |
| O9 | C23 | O10 | 120.3° | 120.0° |
| O9 | C23 | C20 | 112.5° | 120.0° |
| O10 | C23 | C20 | 127.2° | 120.0° |
| C24 | O11 | H26 | 109.5° | 114.0° |
| O11 | C24 | C19 | 107.8° | 109.5° |
| O11 | C24 | C21 | 109.0° | 109.5° |
| O11 | C24 | H31 | 109.9° | 109.4° |
| C22 | C19 | C24 | 113.4° | 109.5° |
| C22 | C19 | H27 | 108.5° | 109.5° |
| C22 | C19 | H28 | 108.5° | 109.5° |
| C19 | C22 | O8 | 121.8° | 120.0° |
| C24 | C19 | H27 | 108.5° | 109.5° |
| C24 | C19 | H28 | 108.5° | 109.4° |
| C19 | C24 | C21 | 113.1° | 109.5° |
| C19 | C24 | H31 | 108.5° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| N4 | C20 | H29 | 109.1° | 109.5° |
| N4 | C20 | H30 | 109.1° | 109.5° |
| N4 | C20 | C23 | 111.0° | 109.4° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H29 | C20 | C23 | 109.1° | 109.4° |
| H30 | C20 | C23 | 109.1° | 109.5° |
| C21 | C24 | H31 | 108.4° | 109.5° |
| C24 | C21 | N5 | 111.7° | 120.0° |
| C26 | C25 | C30 | 118.9° | 120.0° |
| C26 | C25 | C31 | 120.2° | 120.0° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C25 | C26 | H32 | 119.6° | 120.0° |
| C30 | C25 | C31 | 120.9° | 120.0° |
| C25 | C30 | C29 | 120.1° | 120.0° |
| C25 | C30 | H36 | 119.9° | 120.0° |
| C25 | C31 | C32 | 112.5° | 109.5° |
| C25 | C31 | H37 | 108.7° | 109.5° |
| C25 | C31 | H38 | 108.7° | 109.5° |
| C27 | C26 | H32 | 119.6° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C26 | C27 | H33 | 120.0° | 120.0° |
| C28 | C27 | H33 | 120.0° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.0° |
| C27 | C28 | H34 | 120.0° | 120.0° |
| C29 | C28 | H34 | 120.0° | 120.0° |
| C28 | C29 | C30 | 120.3° | 120.1° |
| C28 | C29 | H35 | 119.9° | 120.0° |
| C30 | C29 | H35 | 119.8° | 120.0° |
| C29 | C30 | H36 | 120.0° | 120.0° |
| C32 | C31 | H37 | 108.7° | 109.5° |
| C32 | C31 | H38 | 108.7° | 109.4° |
| C31 | C32 | N5 | 112.2° | 109.5° |
| C31 | C32 | H39 | 108.8° | 109.5° |
| C31 | C32 | H40 | 108.8° | 109.4° |
| H37 | C31 | H38 | 109.4° | 109.5° |
| N5 | C32 | H39 | 108.8° | 109.5° |
| N5 | C32 | H40 | 108.8° | 109.4° |
| C32 | N5 | H41 | 105.8° | 109.5° |
| C32 | N5 | H42 | 105.8° | 109.5° |
| C32 | N5 | C21 | 123.7° | 109.5° |
| H39 | C32 | H40 | 109.5° | 109.5° |
| H41 | N5 | H42 | 109.5° | 109.4° |
| H41 | N5 | C21 | 105.8° | 109.5° |
| H42 | N5 | C21 | 105.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 178.3° | 179.8° |
| O1 | C1 | O2 | C2 | 0.7° | 0.0° |
| O1 | C1 | N1 | C9 | 2.2° | 0.1° |
| O1 | C1 | N1 | H8 | 177.8° | 180.0° |
| C1 | O2 | C2 | C3 | 179.5° | 180.0° |
| C1 | O2 | C2 | H1 | 59.9° | 60.0° |
| C1 | O2 | C2 | H2 | 58.8° | 60.0° |
| O2 | C1 | N1 | C9 | 179.6° | 179.7° |
| O2 | C1 | N1 | H8 | 0.4° | 0.2° |
| O2 | C2 | C3 | H1 | 120.6° | 120.0° |
| O2 | C2 | C3 | H2 | 120.6° | 120.0° |
| O2 | C2 | H1 | H2 | 118.1° | 119.9° |
| O2 | C2 | C3 | C4 | 179.7° | 90.0° |
| O2 | C2 | C3 | C8 | 0.4° | 90.3° |
| C2 | O2 | C1 | N1 | 177.6° | 179.8° |
| C3 | C2 | H1 | H2 | 118.2° | 120.0° |
| C2 | C3 | C4 | C8 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 0.1° | 0.0° |
| C2 | C3 | C8 | C7 | 179.9° | 179.8° |
| C2 | C3 | C8 | H7 | 0.1° | 0.0° |
| H1 | C2 | C3 | C4 | 59.1° | 30.0° |
| H1 | C2 | C3 | C8 | 121.0° | 149.7° |
| H2 | C2 | C3 | C4 | 59.7° | 150.0° |
| H2 | C2 | C3 | C8 | 120.2° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.5° |
| 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 | 0.0° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| H3 | C4 | C5 | C6 | 179.9° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.0° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 122.2° | 120.0° |
| N1 | C9 | C10 | H9 | 119.6° | 120.0° |
| N1 | C9 | C11 | H9 | 119.8° | 119.9° |
| N1 | C9 | C10 | O3 | 43.2° | 0.0° |
| N1 | C9 | C11 | C12 | 74.2° | 64.9° |
| N1 | C9 | C11 | H10 | 46.5° | 55.1° |
| N1 | C9 | C11 | H11 | 165.1° | 175.0° |
| N1 | C9 | C10 | N2 | 136.5° | 180.0° |
| H8 | N1 | C9 | C10 | 38.6° | 25.0° |
| H8 | N1 | C9 | C11 | 83.2° | 95.1° |
| H8 | N1 | C9 | H9 | 157.6° | 145.0° |
| C10 | C9 | C11 | H9 | 118.3° | 120.0° |
| C9 | C10 | O3 | N2 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 163.9° | 175.0° |
| C10 | C9 | C11 | H10 | 75.4° | 65.0° |
| C10 | C9 | C11 | H11 | 43.2° | 55.0° |
| C9 | C10 | N2 | C14 | 179.9° | 180.0° |
| C9 | C10 | N2 | H15 | 0.1° | 0.0° |
| C10 | C9 | N1 | C1 | 141.5° | 155.0° |
| C11 | C9 | C10 | O3 | 79.0° | 120.0° |
| C9 | C11 | C12 | H10 | 120.7° | 120.0° |
| C9 | C11 | C12 | H11 | 120.7° | 120.0° |
| C9 | C11 | H10 | H11 | 117.9° | 120.0° |
| C9 | C11 | C12 | C13 | 179.8° | 180.0° |
| C9 | C11 | C12 | H12 | 59.3° | 60.0° |
| C9 | C11 | C12 | H13 | 59.6° | 60.0° |
| C11 | C9 | N1 | C1 | 96.8° | 85.0° |
| C11 | C9 | C10 | N2 | 101.3° | 60.0° |
| H9 | C9 | C10 | O3 | 162.8° | 120.0° |
| H9 | C9 | C11 | C12 | 45.6° | 55.0° |
| H9 | C9 | C11 | H10 | 166.3° | 175.0° |
| H9 | C9 | C11 | H11 | 75.1° | 65.1° |
| H9 | C9 | N1 | C1 | 22.4° | 35.0° |
| H9 | C9 | C10 | N2 | 16.9° | 60.0° |
| O3 | C10 | N2 | C14 | 0.2° | 0.0° |
| O3 | C10 | N2 | H15 | 179.8° | 180.0° |
| C12 | C11 | H10 | H11 | 117.8° | 120.0° |
| C11 | C12 | C13 | H12 | 120.6° | 120.0° |
| C11 | C12 | C13 | H13 | 120.5° | 120.0° |
| C11 | C12 | H12 | H13 | 118.3° | 120.0° |
| C11 | C12 | C13 | O4 | 123.4° | 0.0° |
| C11 | C12 | C13 | O5 | 56.9° | 180.0° |
| H10 | C11 | C12 | C13 | 59.5° | 60.0° |
| H10 | C11 | C12 | H12 | 180.0° | 180.0° |
| H10 | C11 | C12 | H13 | 61.1° | 60.0° |
| H11 | C11 | C12 | C13 | 59.1° | 60.0° |
| H11 | C11 | C12 | H12 | 61.5° | 60.0° |
| H11 | C11 | C12 | H13 | 179.6° | 180.0° |
| C13 | C12 | H12 | H13 | 118.3° | 120.0° |
| C12 | C13 | O4 | O5 | 179.8° | 180.0° |
| C12 | C13 | O5 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | O4 | 116.1° | 120.0° |
| H12 | C12 | C13 | O5 | 63.7° | 60.0° |
| H13 | C12 | C13 | O4 | 2.8° | 120.0° |
| H13 | C12 | C13 | O5 | 177.4° | 60.0° |
| O4 | C13 | O5 | H14 | 0.0° | 0.0° |
| C14 | N2 | H15 | C10 | 180.0° | 179.9° |
| N2 | C14 | C15 | C16 | 123.4° | 120.0° |
| N2 | C14 | C15 | H16 | 119.9° | 120.0° |
| N2 | C14 | C16 | H16 | 119.4° | 119.9° |
| N2 | C14 | C15 | O6 | 24.9° | 19.6° |
| N2 | C14 | C16 | C17 | 65.3° | 65.1° |
| N2 | C14 | C16 | C18 | 56.6° | 55.0° |
| N2 | C14 | C16 | H17 | 175.7° | 174.9° |
| N2 | C14 | C15 | N3 | 155.3° | 160.5° |
| H15 | N2 | C14 | C15 | 73.6° | 25.0° |
| H15 | N2 | C14 | C16 | 48.3° | 95.1° |
| H15 | N2 | C14 | H16 | 167.1° | 145.0° |
| C15 | C14 | C16 | H16 | 116.9° | 120.0° |
| C14 | C15 | O6 | N3 | 179.8° | 179.9° |
| C15 | C14 | C16 | C17 | 171.0° | 174.9° |
| C15 | C14 | C16 | C18 | 67.1° | 65.1° |
| C15 | C14 | C16 | H17 | 52.0° | 54.9° |
| C14 | C15 | N3 | N4 | 179.5° | 174.8° |
| C14 | C15 | N3 | H24 | 0.5° | 5.1° |
| C15 | C14 | N2 | C10 | 106.4° | 155.0° |
| C16 | C14 | C15 | O6 | 98.6° | 100.4° |
| C14 | C16 | C17 | C18 | 121.7° | 120.0° |
| C14 | C16 | C17 | H17 | 118.8° | 120.0° |
| C14 | C16 | C18 | H17 | 118.9° | 120.0° |
| C14 | C16 | C17 | H18 | 180.0° | 66.1° |
| C14 | C16 | C17 | H19 | 60.0° | 173.9° |
| C14 | C16 | C17 | H20 | 60.0° | 53.9° |
| C14 | C16 | C18 | H21 | 180.0° | 60.0° |
| C14 | C16 | C18 | H22 | 60.0° | 180.0° |
| C14 | C16 | C18 | H23 | 60.0° | 60.0° |
| C16 | C14 | N2 | C10 | 131.7° | 85.0° |
| C16 | C14 | C15 | N3 | 81.3° | 79.5° |
| H16 | C14 | C15 | O6 | 144.7° | 139.6° |
| H16 | C14 | C16 | C17 | 54.1° | 54.9° |
| H16 | C14 | C16 | C18 | 176.0° | 174.9° |
| H16 | C14 | C16 | H17 | 64.9° | 65.1° |
| H16 | C14 | N2 | C10 | 12.9° | 34.9° |
| H16 | C14 | C15 | N3 | 35.4° | 40.5° |
| O6 | C15 | N3 | N4 | 0.4° | 5.2° |
| O6 | C15 | N3 | H24 | 179.6° | 174.8° |
| C17 | C16 | C18 | H17 | 119.5° | 120.0° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | C17 | H18 | H20 | 120.0° | 120.0° |
| C16 | C17 | H19 | H20 | 120.0° | 120.0° |
| C17 | C16 | C18 | H21 | 58.4° | 180.0° |
| C17 | C16 | C18 | H22 | 61.5° | 60.0° |
| C17 | C16 | C18 | H23 | 178.5° | 60.0° |
| C18 | C16 | C17 | H18 | 58.3° | 53.9° |
| C18 | C16 | C17 | H19 | 178.3° | 66.1° |
| C18 | C16 | C17 | H20 | 61.7° | 173.9° |
| C16 | C18 | H21 | H22 | 120.0° | 120.0° |
| C16 | C18 | H21 | H23 | 120.0° | 120.0° |
| C16 | C18 | H22 | H23 | 120.0° | 120.0° |
| H17 | C16 | C17 | H18 | 61.2° | 173.9° |
| H17 | C16 | C17 | H19 | 58.8° | 53.9° |
| H17 | C16 | C17 | H20 | 178.8° | 66.1° |
| H17 | C16 | C18 | H21 | 61.1° | 60.0° |
| H17 | C16 | C18 | H22 | 178.9° | 60.0° |
| H17 | C16 | C18 | H23 | 59.0° | NaN° |
| H18 | C17 | H19 | H20 | 120.0° | 120.1° |
| H21 | C18 | H22 | H23 | 120.0° | 120.0° |
| N4 | N3 | H24 | C15 | 180.0° | 179.9° |
| N3 | N4 | C22 | C20 | 179.7° | 180.0° |
| N3 | N4 | C22 | C19 | 0.6° | 0.0° |
| N3 | N4 | C20 | H29 | 40.5° | 145.1° |
| N3 | N4 | C20 | H30 | 160.0° | 25.0° |
| N3 | N4 | C22 | O8 | 179.6° | 180.0° |
| N3 | N4 | C20 | C23 | 79.7° | 95.0° |
| H24 | N3 | N4 | C22 | 107.8° | 75.0° |
| H24 | N3 | N4 | C20 | 71.9° | 105.0° |
| N4 | C22 | C19 | O8 | 179.0° | 180.0° |
| N4 | C22 | C19 | C24 | 178.7° | 180.0° |
| N4 | C22 | C19 | H27 | 60.7° | 60.0° |
| N4 | C22 | C19 | H28 | 58.1° | 60.0° |
| C22 | N4 | C20 | H29 | 139.2° | 35.0° |
| C22 | N4 | C20 | H30 | 19.7° | 155.0° |
| C22 | N4 | C20 | C23 | 100.6° | 85.0° |
| C22 | N4 | N3 | C15 | 72.2° | 104.9° |
| O7 | C21 | C24 | O11 | 72.1° | 5.0° |
| O7 | C21 | C24 | C19 | 47.8° | 115.0° |
| O7 | C21 | C24 | N5 | 180.0° | 180.0° |
| O7 | C21 | C24 | H31 | 168.3° | 125.0° |
| O7 | C21 | N5 | C32 | 0.1° | 0.0° |
| O7 | C21 | N5 | H41 | 122.0° | 120.0° |
| O7 | C21 | N5 | H42 | 121.8° | 120.0° |
| O9 | C23 | O10 | C20 | 180.0° | 179.9° |
| O9 | C23 | C20 | N4 | 161.8° | 179.9° |
| O9 | C23 | C20 | H29 | 41.5° | 60.0° |
| O9 | C23 | C20 | H30 | 78.0° | 60.1° |
| H25 | O9 | C23 | O10 | 0.0° | 0.1° |
| H25 | O9 | C23 | C20 | 180.0° | 180.0° |
| O10 | C23 | C20 | N4 | 18.3° | 0.0° |
| O10 | C23 | C20 | H29 | 138.5° | 120.0° |
| O10 | C23 | C20 | H30 | 101.9° | 120.0° |
| O11 | C24 | C19 | C22 | 83.3° | 65.0° |
| O11 | C24 | C19 | C21 | 120.6° | 120.0° |
| O11 | C24 | C19 | H31 | 119.0° | 120.0° |
| O11 | C24 | C19 | H27 | 156.1° | 175.0° |
| O11 | C24 | C19 | H28 | 37.3° | 55.0° |
| O11 | C24 | C21 | H31 | 119.6° | 120.0° |
| O11 | C24 | C21 | N5 | 107.9° | 175.0° |
| H26 | O11 | C24 | C19 | 180.0° | 60.0° |
| H26 | O11 | C24 | C21 | 56.8° | 60.0° |
| H26 | O11 | C24 | H31 | 61.8° | 180.0° |
| C22 | C19 | C24 | H27 | 120.6° | 120.0° |
| C22 | C19 | C24 | H28 | 120.6° | 120.0° |
| C22 | C19 | H27 | H28 | 118.2° | 120.0° |
| C19 | C22 | N4 | C20 | 179.1° | 180.0° |
| C22 | C19 | C24 | C21 | 156.1° | 175.0° |
| C22 | C19 | C24 | H31 | 35.7° | 55.0° |
| C24 | C19 | H27 | H28 | 118.2° | 120.0° |
| C24 | C19 | C22 | O8 | 2.3° | 0.0° |
| C19 | C24 | C21 | H31 | 120.4° | 120.0° |
| C19 | C24 | C21 | N5 | 132.2° | 65.0° |
| H27 | C19 | C22 | O8 | 118.3° | 120.0° |
| H27 | C19 | C24 | C21 | 35.5° | 55.0° |
| H27 | C19 | C24 | H31 | 84.8° | 65.0° |
| H28 | C19 | C22 | O8 | 122.8° | 120.0° |
| H28 | C19 | C24 | C21 | 83.3° | 65.0° |
| H28 | C19 | C24 | H31 | 156.3° | 175.0° |
| N4 | C20 | H29 | H30 | 119.3° | 120.1° |
| N4 | C20 | H29 | C23 | 121.4° | 119.9° |
| N4 | C20 | H30 | C23 | 121.4° | 120.0° |
| C20 | N4 | C22 | O8 | 0.0° | 0.0° |
| C20 | N4 | N3 | C15 | 108.1° | 75.0° |
| H29 | C20 | H30 | C23 | 119.3° | 120.0° |
| C24 | C21 | N5 | C32 | 179.9° | 180.0° |
| C24 | C21 | N5 | H41 | 58.0° | 60.0° |
| C24 | C21 | N5 | H42 | 58.1° | 60.0° |
| H31 | C24 | C21 | N5 | 11.7° | 55.0° |
| C26 | C25 | C30 | C31 | 180.0° | 179.7° |
| C25 | C26 | C27 | H32 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C25 | C26 | C27 | H33 | 180.0° | 180.0° |
| C26 | C25 | C30 | C29 | 0.2° | 0.0° |
| C26 | C25 | C30 | H36 | 179.8° | 180.0° |
| C26 | C25 | C31 | C32 | 99.6° | 90.0° |
| C26 | C25 | C31 | H37 | 20.9° | 150.0° |
| C26 | C25 | C31 | H38 | 140.0° | 30.0° |
| C30 | C25 | C26 | C27 | 0.2° | 0.1° |
| C30 | C25 | C26 | H32 | 179.8° | 180.0° |
| C25 | C30 | C29 | C28 | 0.1° | 0.0° |
| C25 | C30 | C29 | H36 | 180.0° | 180.0° |
| C25 | C30 | C29 | H35 | 179.9° | 179.9° |
| C30 | C25 | C31 | C32 | 80.4° | 90.3° |
| C30 | C25 | C31 | H37 | 159.1° | 29.7° |
| C30 | C25 | C31 | H38 | 40.1° | 149.7° |
| C31 | C25 | C26 | C27 | 179.8° | 179.7° |
| C31 | C25 | C26 | H32 | 0.2° | 0.3° |
| C31 | C25 | C30 | C29 | 179.7° | 179.7° |
| C31 | C25 | C30 | H36 | 0.3° | 0.4° |
| C25 | C31 | C32 | H37 | 120.5° | 120.0° |
| C25 | C31 | C32 | H38 | 120.5° | 120.0° |
| C25 | C31 | H37 | H38 | 118.6° | 120.0° |
| C25 | C31 | C32 | N5 | 179.4° | 180.0° |
| C25 | C31 | C32 | H39 | 60.2° | 60.0° |
| C25 | C31 | C32 | H40 | 59.0° | 60.0° |
| C26 | C27 | C28 | H33 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.1° |
| C26 | C27 | C28 | H34 | 179.9° | 180.0° |
| H32 | C26 | C27 | C28 | 180.0° | 179.9° |
| H32 | C26 | C27 | H33 | 0.0° | 0.0° |
| C27 | C28 | C29 | H34 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H35 | 180.0° | 179.9° |
| H33 | C27 | C28 | C29 | 179.9° | 180.0° |
| H33 | C27 | C28 | H34 | 0.1° | 0.1° |
| C28 | C29 | C30 | H35 | 180.0° | 179.9° |
| C28 | C29 | C30 | H36 | 179.9° | 179.9° |
| H34 | C28 | C29 | C30 | 179.9° | 179.9° |
| H34 | C28 | C29 | H35 | 0.0° | 0.0° |
| H35 | C29 | C30 | H36 | 0.1° | 0.0° |
| C32 | C31 | H37 | H38 | 118.6° | 120.0° |
| C31 | C32 | N5 | H39 | 120.4° | 120.1° |
| C31 | C32 | N5 | H40 | 120.4° | 120.0° |
| C31 | C32 | H39 | H40 | 118.8° | 120.0° |
| C31 | C32 | N5 | H41 | 91.2° | 60.0° |
| C31 | C32 | N5 | H42 | 25.0° | 59.9° |
| C31 | C32 | N5 | C21 | 146.9° | 180.0° |
| H37 | C31 | C32 | N5 | 58.9° | 59.9° |
| H37 | C31 | C32 | H39 | 179.3° | NaN° |
| H37 | C31 | C32 | H40 | 61.5° | 60.0° |
| H38 | C31 | C32 | N5 | 60.1° | 60.0° |
| H38 | C31 | C32 | H39 | 60.2° | 60.0° |
| H38 | C31 | C32 | H40 | 179.4° | 180.0° |
| N5 | C32 | H39 | H40 | 118.8° | 120.0° |
| C32 | N5 | H41 | H42 | 113.6° | 120.0° |
| C32 | N5 | H41 | C21 | 132.8° | 120.1° |
| C32 | N5 | H42 | C21 | 132.8° | 120.1° |
| H39 | C32 | N5 | H41 | 148.4° | 60.0° |
| H39 | C32 | N5 | H42 | 95.4° | 180.0° |
| H39 | C32 | N5 | C21 | 26.5° | 60.0° |
| H40 | C32 | N5 | H41 | 29.2° | 180.0° |
| H40 | C32 | N5 | H42 | 145.4° | 60.0° |
| H40 | C32 | N5 | C21 | 92.7° | 60.0° |
| H41 | N5 | H42 | C21 | 113.6° | 119.9° |
