PRD_000770
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 | 1.46Å | 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 | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| 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 | 1.53Å | |
| 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 | 1.46Å | 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 | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C26 | sing | 1.51Å | 1.52Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | O10 | doub | 1.21Å | 1.24Å | |
| C25 | O11 | sing | 1.34Å | 1.36Å | |
| O11 | C35 | sing | 1.45Å | 1.44Å | |
| C26 | O12 | doub | 1.21Å | 1.24Å | |
| C26 | N4 | sing | 1.35Å | 1.40Å | |
| N4 | C27 | sing | 1.47Å | 1.47Å | |
| N4 | N5 | sing | 1.40Å | 1.41Å | |
| C27 | C34 | sing | 1.51Å | 1.52Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | H37 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | H38 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.44Å | Aromatic |
| C32 | H39 | sing | 1.08Å | 1.08Å | |
| C33 | C35 | sing | 1.51Å | 1.51Å | |
| C34 | O13 | doub | 1.21Å | 1.22Å | |
| C34 | O14 | sing | 1.34Å | 1.35Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| O14 | H43 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C19 | N5 | 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 | 126.2° | 120.0° |
| O1 | C1 | N1 | 127.0° | 120.0° |
| C1 | O2 | C2 | 116.8° | 117.0° |
| O2 | C1 | N1 | 101.6° | 120.0° |
| O2 | C2 | C3 | 113.8° | 109.5° |
| O2 | C2 | H1 | 108.4° | 109.5° |
| O2 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H1 | 108.4° | 109.4° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C2 | C3 | C4 | 117.5° | 120.0° |
| C2 | C3 | C8 | 123.3° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| C4 | C3 | C8 | 119.2° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C3 | C8 | C7 | 120.2° | 120.0° |
| C3 | C8 | H7 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C9 | N1 | H8 | 118.6° | 120.0° |
| N1 | C9 | C10 | 112.9° | 109.5° |
| N1 | C9 | C11 | 110.5° | 109.5° |
| N1 | C9 | H9 | 108.7° | 109.5° |
| C9 | N1 | C1 | 122.7° | 120.0° |
| H8 | N1 | C1 | 118.6° | 120.0° |
| C10 | C9 | C11 | 109.0° | 109.4° |
| C10 | C9 | H9 | 107.8° | 109.5° |
| C9 | C10 | O3 | 121.1° | 120.0° |
| C9 | C10 | N2 | 115.6° | 120.0° |
| C11 | C9 | H9 | 107.8° | 109.5° |
| C9 | C11 | C12 | 112.7° | 109.4° |
| C9 | C11 | H10 | 108.6° | 109.5° |
| C9 | C11 | H11 | 108.7° | 109.5° |
| O3 | C10 | N2 | 123.3° | 120.0° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C11 | C12 | O4 | 118.2° | 120.0° |
| C11 | C12 | O5 | 118.7° | 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° | 109.4° |
| N2 | C13 | C15 | 110.9° | 109.5° |
| N2 | C13 | H14 | 110.6° | 109.5° |
| C13 | N2 | C10 | 122.6° | 120.0° |
| H13 | N2 | C10 | 118.7° | 120.0° |
| C14 | C13 | C15 | 110.1° | 109.5° |
| C14 | C13 | H14 | 109.6° | 109.5° |
| C13 | C14 | O6 | 120.1° | 120.0° |
| C13 | C14 | N3 | 117.2° | 120.0° |
| C15 | C13 | H14 | 109.5° | 109.5° |
| C13 | C15 | C16 | 114.5° | 109.5° |
| C13 | C15 | H15 | 108.2° | 109.5° |
| C13 | C15 | H16 | 108.2° | 109.4° |
| O6 | C14 | N3 | 122.7° | 120.0° |
| C16 | C15 | H15 | 108.2° | 109.5° |
| C16 | C15 | H16 | 108.2° | 109.5° |
| C15 | C16 | C17 | 113.1° | 109.5° |
| C15 | C16 | H17 | 108.5° | 109.4° |
| C15 | C16 | H18 | 108.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| C17 | C16 | H17 | 108.5° | 109.5° |
| C17 | C16 | H18 | 108.5° | 109.5° |
| C16 | C17 | O7 | 119.2° | 120.0° |
| C16 | C17 | O8 | 118.4° | 120.0° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| O7 | C17 | O8 | 122.4° | 120.0° |
| C17 | O8 | H19 | 109.5° | 117.0° |
| C18 | N3 | H20 | 119.5° | 120.0° |
| N3 | C18 | C19 | 111.8° | 109.5° |
| N3 | C18 | C20 | 111.3° | 109.5° |
| N3 | C18 | H21 | 108.9° | 109.5° |
| C18 | N3 | C14 | 121.0° | 120.0° |
| H20 | N3 | C14 | 119.5° | 120.0° |
| C19 | C18 | C20 | 108.8° | 109.4° |
| C19 | C18 | H21 | 108.1° | 109.5° |
| C18 | C19 | O9 | 120.8° | 120.0° |
| C18 | C19 | N5 | 123.1° | 120.0° |
| C20 | C18 | H21 | 107.8° | 109.5° |
| C18 | C20 | C21 | 109.9° | 109.4° |
| C18 | C20 | C22 | 110.1° | 109.5° |
| C18 | C20 | H22 | 108.6° | 109.5° |
| O9 | C19 | N5 | 105.7° | 120.0° |
| C21 | C20 | C22 | 110.5° | 109.5° |
| C21 | C20 | H22 | 108.9° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.5° | 109.4° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C22 | C20 | H22 | 108.9° | 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 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.4° | 109.4° |
| H26 | C22 | H27 | 109.4° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.4° |
| C24 | C23 | C26 | 111.5° | 109.5° |
| C24 | C23 | H29 | 109.0° | 109.5° |
| C24 | C23 | H30 | 109.0° | 109.5° |
| C23 | C24 | C25 | 110.8° | 109.5° |
| C23 | C24 | H31 | 109.1° | 109.4° |
| C23 | C24 | H32 | 109.1° | 109.5° |
| C26 | C23 | H29 | 109.0° | 109.5° |
| C26 | C23 | H30 | 108.9° | 109.5° |
| C23 | C26 | O12 | 120.7° | 120.0° |
| C23 | C26 | N4 | 117.3° | 120.0° |
| H29 | C23 | H30 | 109.4° | 109.4° |
| C25 | C24 | H31 | 109.1° | 109.4° |
| C25 | C24 | H32 | 109.2° | 109.5° |
| C24 | C25 | O10 | 125.2° | 119.9° |
| C24 | C25 | O11 | 107.8° | 120.0° |
| H31 | C24 | H32 | 109.5° | 109.5° |
| O10 | C25 | O11 | 127.0° | 120.0° |
| C25 | O11 | C35 | 116.6° | 117.0° |
| O11 | C35 | C33 | 108.8° | 109.5° |
| O11 | C35 | H40 | 109.6° | 109.4° |
| O11 | C35 | H41 | 109.7° | 109.5° |
| O12 | C26 | N4 | 122.0° | 120.0° |
| C26 | N4 | C27 | 121.3° | 120.0° |
| C26 | N4 | N5 | 122.8° | 120.0° |
| C27 | N4 | N5 | 115.9° | 120.0° |
| N4 | C27 | C34 | 113.4° | 109.4° |
| N4 | C27 | H33 | 108.5° | 109.5° |
| N4 | C27 | H34 | 108.4° | 109.5° |
| N4 | N5 | H42 | 105.8° | 120.0° |
| N4 | N5 | C19 | 148.4° | 120.0° |
| C34 | C27 | H33 | 108.5° | 109.5° |
| C34 | C27 | H34 | 108.5° | 109.4° |
| C27 | C34 | O13 | 128.5° | 120.0° |
| C27 | C34 | O14 | 111.4° | 120.0° |
| H33 | C27 | H34 | 109.5° | 109.5° |
| C29 | C28 | C33 | 120.2° | 120.0° |
| C29 | C28 | H35 | 119.9° | 120.0° |
| C28 | C29 | C30 | 120.8° | 120.0° |
| C28 | C29 | H36 | 119.6° | 120.0° |
| C33 | C28 | H35 | 119.9° | 120.0° |
| C28 | C33 | C32 | 118.6° | 120.0° |
| C28 | C33 | C35 | 119.8° | 120.0° |
| C30 | C29 | H36 | 119.6° | 120.0° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C29 | C30 | H37 | 120.1° | 120.0° |
| C31 | C30 | H37 | 120.1° | 120.0° |
| C30 | C31 | C32 | 120.1° | 120.0° |
| C30 | C31 | H38 | 120.0° | 120.0° |
| C32 | C31 | H38 | 120.0° | 120.0° |
| C31 | C32 | C33 | 120.5° | 120.0° |
| C31 | C32 | H39 | 119.7° | 120.0° |
| C33 | C32 | H39 | 119.7° | 120.0° |
| C32 | C33 | C35 | 121.6° | 120.0° |
| C33 | C35 | H40 | 109.6° | 109.5° |
| C33 | C35 | H41 | 109.7° | 109.5° |
| O13 | C34 | O14 | 120.1° | 120.0° |
| C34 | O14 | H43 | 109.5° | 117.0° |
| H40 | C35 | H41 | 109.5° | 109.5° |
| H42 | N5 | C19 | 105.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 155.6° | 179.7° |
| O1 | C1 | O2 | C2 | 0.0° | 0.0° |
| O1 | C1 | N1 | C9 | 23.1° | 4.6° |
| O1 | C1 | N1 | H8 | 156.9° | 175.4° |
| C1 | O2 | C2 | C3 | 179.8° | 180.0° |
| C1 | O2 | C2 | H1 | 59.6° | 60.0° |
| C1 | O2 | C2 | H2 | 59.1° | 60.0° |
| O2 | C1 | N1 | C9 | 178.4° | 175.0° |
| O2 | C1 | N1 | H8 | 1.6° | 5.0° |
| O2 | C2 | C3 | H1 | 120.7° | 120.0° |
| O2 | C2 | C3 | H2 | 120.7° | 120.0° |
| O2 | C2 | H1 | H2 | 118.0° | 120.0° |
| O2 | C2 | C3 | C4 | 179.6° | 89.9° |
| O2 | C2 | C3 | C8 | 0.2° | 90.2° |
| C2 | O2 | C1 | N1 | 155.6° | 179.7° |
| C3 | C2 | H1 | H2 | 118.0° | 120.0° |
| C2 | C3 | C4 | C8 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 0.3° | 0.1° |
| C2 | C3 | C8 | C7 | 179.8° | 179.7° |
| C2 | C3 | C8 | H7 | 0.3° | 0.1° |
| H1 | C2 | C3 | C4 | 59.8° | 30.1° |
| H1 | C2 | C3 | C8 | 120.5° | 149.8° |
| H2 | C2 | C3 | C4 | 58.9° | 150.1° |
| H2 | C2 | C3 | C8 | 120.8° | 29.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.4° |
| C4 | C3 | C8 | H7 | 180.0° | 179.8° |
| C8 | C3 | C4 | C5 | 0.1° | 0.2° |
| C8 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.9° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| H3 | C4 | C5 | C6 | 180.0° | 179.9° |
| H3 | C4 | C5 | H4 | 0.0° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | H6 | 179.8° | 179.9° |
| H4 | C5 | C6 | C7 | 179.9° | 179.9° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 179.9° | 179.7° |
| H5 | C6 | C7 | C8 | 179.8° | 179.8° |
| H5 | C6 | C7 | H6 | 0.2° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 123.2° | 120.0° |
| N1 | C9 | C10 | H9 | 120.0° | 120.0° |
| N1 | C9 | C11 | H9 | 118.6° | 120.0° |
| N1 | C9 | C10 | O3 | 30.9° | 0.0° |
| N1 | C9 | C11 | C12 | 66.8° | 64.2° |
| N1 | C9 | C11 | H10 | 53.7° | 55.8° |
| N1 | C9 | C11 | H11 | 172.7° | 175.8° |
| N1 | C9 | C10 | N2 | 148.5° | 180.0° |
| H8 | N1 | C9 | C10 | 63.8° | 94.5° |
| H8 | N1 | C9 | C11 | 58.6° | 25.5° |
| H8 | N1 | C9 | H9 | 176.7° | 145.6° |
| C10 | C9 | C11 | H9 | 116.8° | 120.0° |
| C9 | C10 | O3 | N2 | 179.4° | 180.0° |
| C10 | C9 | C11 | C12 | 168.6° | 175.8° |
| C10 | C9 | C11 | H10 | 70.9° | 64.2° |
| C10 | C9 | C11 | H11 | 48.1° | 55.8° |
| C9 | C10 | N2 | C13 | 178.7° | 180.0° |
| C9 | C10 | N2 | H13 | 1.3° | 0.0° |
| C10 | C9 | N1 | C1 | 116.2° | 85.5° |
| C11 | C9 | C10 | O3 | 92.3° | 120.1° |
| C9 | C11 | C12 | H10 | 120.5° | 120.0° |
| C9 | C11 | C12 | H11 | 120.5° | 120.0° |
| C9 | C11 | H10 | H11 | 118.5° | 120.0° |
| C9 | C11 | C12 | O4 | 50.2° | 5.7° |
| C9 | C11 | C12 | O5 | 130.2° | 174.4° |
| C11 | C9 | N1 | C1 | 121.4° | 154.5° |
| C11 | C9 | C10 | N2 | 88.2° | 60.0° |
| H9 | C9 | C10 | O3 | 151.0° | 120.0° |
| H9 | C9 | C11 | C12 | 51.8° | 55.9° |
| H9 | C9 | C11 | H10 | 172.3° | 175.8° |
| H9 | C9 | C11 | H11 | 68.7° | 64.2° |
| H9 | C9 | N1 | C1 | 3.3° | 34.4° |
| H9 | C9 | C10 | N2 | 28.5° | 60.0° |
| O3 | C10 | N2 | C13 | 1.9° | 0.0° |
| O3 | C10 | N2 | H13 | 178.2° | 179.9° |
| C12 | C11 | H10 | H11 | 118.5° | 120.0° |
| C11 | C12 | O4 | O5 | 179.6° | 179.9° |
| C11 | C12 | O5 | H12 | 179.5° | 179.9° |
| H10 | C11 | C12 | O4 | 170.7° | 125.6° |
| H10 | C11 | C12 | O5 | 9.7° | 54.5° |
| H11 | C11 | C12 | O4 | 70.2° | 114.3° |
| H11 | C11 | C12 | O5 | 109.3° | 65.6° |
| O4 | C12 | O5 | H12 | 0.0° | 0.0° |
| C13 | N2 | H13 | C10 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 120.0° | 120.0° |
| N2 | C13 | C14 | H14 | 119.4° | 120.0° |
| N2 | C13 | C15 | H14 | 122.3° | 120.0° |
| N2 | C13 | C14 | O6 | 22.8° | 0.0° |
| N2 | C13 | C15 | C16 | 55.8° | 65.0° |
| N2 | C13 | C15 | H15 | 65.0° | 55.0° |
| N2 | C13 | C15 | H16 | 176.5° | 175.0° |
| N2 | C13 | C14 | N3 | 156.8° | 180.0° |
| H13 | N2 | C13 | C14 | 45.5° | 25.0° |
| H13 | N2 | C13 | C15 | 74.0° | 95.0° |
| H13 | N2 | C13 | H14 | 164.3° | 145.0° |
| C14 | C13 | C15 | H14 | 120.6° | 120.0° |
| C13 | C14 | O6 | N3 | 179.6° | 180.0° |
| C14 | C13 | C15 | C16 | 172.8° | 175.0° |
| C14 | C13 | C15 | H15 | 52.1° | 64.9° |
| C14 | C13 | C15 | H16 | 66.4° | 55.0° |
| C13 | C14 | N3 | C18 | 179.7° | 180.0° |
| C13 | C14 | N3 | H20 | 0.3° | 0.1° |
| C14 | C13 | N2 | C10 | 134.5° | 155.0° |
| C15 | C13 | C14 | O6 | 97.3° | 120.0° |
| C13 | C15 | C16 | H15 | 120.8° | 120.1° |
| C13 | C15 | C16 | H16 | 120.8° | 120.0° |
| C13 | C15 | H15 | H16 | 117.7° | 119.9° |
| C13 | C15 | C16 | C17 | 169.6° | 179.9° |
| C13 | C15 | C16 | H17 | 49.1° | 60.0° |
| C13 | C15 | C16 | H18 | 69.8° | 60.0° |
| C15 | C13 | N2 | C10 | 106.0° | 85.0° |
| C15 | C13 | C14 | N3 | 83.1° | 60.0° |
| H14 | C13 | C14 | O6 | 142.2° | 120.0° |
| H14 | C13 | C15 | C16 | 66.6° | 55.0° |
| H14 | C13 | C15 | H15 | 172.7° | 175.1° |
| H14 | C13 | C15 | H16 | 54.2° | 65.0° |
| H14 | C13 | N2 | C10 | 15.7° | 35.0° |
| H14 | C13 | C14 | N3 | 37.4° | 60.1° |
| O6 | C14 | N3 | C18 | 0.1° | 0.0° |
| O6 | C14 | N3 | H20 | 179.9° | 180.0° |
| C16 | C15 | H15 | H16 | 117.7° | 120.0° |
| C15 | C16 | C17 | H17 | 120.5° | 120.0° |
| C15 | C16 | C17 | H18 | 120.6° | 120.0° |
| C15 | C16 | H17 | H18 | 118.3° | 120.0° |
| C15 | C16 | C17 | O7 | 49.7° | 0.0° |
| C15 | C16 | C17 | O8 | 130.8° | 180.0° |
| H15 | C15 | C16 | C17 | 69.6° | 60.0° |
| H15 | C15 | C16 | H17 | 169.8° | 180.0° |
| H15 | C15 | C16 | H18 | 50.9° | 60.1° |
| H16 | C15 | C16 | C17 | 48.9° | 60.0° |
| H16 | C15 | C16 | H17 | 71.7° | 60.0° |
| H16 | C15 | C16 | H18 | 169.4° | 179.9° |
| C17 | C16 | H17 | H18 | 118.3° | 120.1° |
| C16 | C17 | O7 | O8 | 179.5° | 179.9° |
| C16 | C17 | O8 | H19 | 179.5° | 180.0° |
| H17 | C16 | C17 | O7 | 170.2° | 120.0° |
| H17 | C16 | C17 | O8 | 10.2° | 60.1° |
| H18 | C16 | C17 | O7 | 70.9° | 120.0° |
| H18 | C16 | C17 | O8 | 108.7° | 59.9° |
| O7 | C17 | O8 | H19 | 0.0° | 0.0° |
| C18 | N3 | H20 | C14 | 180.0° | 179.9° |
| N3 | C18 | C19 | C20 | 123.3° | 120.0° |
| N3 | C18 | C19 | H21 | 119.9° | 120.0° |
| N3 | C18 | C20 | H21 | 119.4° | 120.0° |
| N3 | C18 | C19 | O9 | 0.7° | 17.1° |
| N3 | C18 | C20 | C21 | 61.8° | 63.8° |
| N3 | C18 | C20 | C22 | 60.0° | 56.1° |
| N3 | C18 | C20 | H22 | 179.2° | 176.2° |
| N3 | C18 | C19 | N5 | 139.1° | 162.9° |
| H20 | N3 | C18 | C19 | 73.8° | 25.0° |
| H20 | N3 | C18 | C20 | 48.1° | 95.0° |
| H20 | N3 | C18 | H21 | 166.8° | 145.0° |
| C19 | C18 | C20 | H21 | 117.0° | 120.0° |
| C18 | C19 | O9 | N5 | 145.8° | 180.0° |
| C19 | C18 | C20 | C21 | 174.6° | 176.1° |
| C19 | C18 | C20 | C22 | 63.6° | 63.9° |
| C19 | C18 | C20 | H22 | 55.6° | 56.1° |
| C18 | C19 | N5 | N4 | 166.9° | 174.9° |
| C18 | C19 | N5 | H42 | 13.1° | 5.1° |
| C19 | C18 | N3 | C14 | 106.2° | 155.0° |
| C20 | C18 | C19 | O9 | 122.6° | 103.0° |
| C18 | C20 | C21 | C22 | 121.6° | 120.0° |
| C18 | C20 | C21 | H22 | 118.8° | 120.1° |
| C18 | C20 | C22 | H22 | 119.0° | 120.1° |
| C18 | C20 | C21 | H23 | 180.0° | 60.0° |
| C18 | C20 | C21 | H24 | 60.0° | 180.0° |
| C18 | C20 | C21 | H25 | 60.0° | 60.1° |
| C18 | C20 | C22 | H26 | 180.0° | 55.1° |
| C18 | C20 | C22 | H27 | 60.0° | 64.9° |
| C18 | C20 | C22 | H28 | 60.0° | 175.1° |
| C20 | C18 | C19 | N5 | 97.6° | 77.1° |
| C20 | C18 | N3 | C14 | 131.9° | 85.0° |
| H21 | C18 | C19 | O9 | 120.6° | 137.1° |
| H21 | C18 | C20 | C21 | 57.5° | 56.2° |
| H21 | C18 | C20 | C22 | 179.4° | 176.1° |
| H21 | C18 | C20 | H22 | 61.5° | 63.9° |
| H21 | C18 | C19 | N5 | 19.2° | 42.9° |
| H21 | C18 | N3 | C14 | 13.2° | 35.0° |
| O9 | C19 | N5 | N4 | 48.3° | 5.1° |
| O9 | C19 | N5 | H42 | 131.7° | 174.9° |
| C21 | C20 | C22 | H22 | 119.5° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H25 | 120.0° | 120.1° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C21 | C20 | C22 | H26 | 58.5° | 64.8° |
| C21 | C20 | C22 | H27 | 61.5° | 175.1° |
| C21 | C20 | C22 | H28 | 178.5° | 55.2° |
| C22 | C20 | C21 | H23 | 58.4° | 60.0° |
| C22 | C20 | C21 | H24 | 178.4° | 60.0° |
| C22 | C20 | C21 | H25 | 61.6° | 180.0° |
| C20 | C22 | H26 | H27 | 120.0° | 120.0° |
| C20 | C22 | H26 | H28 | 120.0° | 120.0° |
| C20 | C22 | H27 | H28 | 120.0° | 120.0° |
| H22 | C20 | C21 | H23 | 61.2° | 179.9° |
| H22 | C20 | C21 | H24 | 58.9° | 60.0° |
| H22 | C20 | C21 | H25 | 178.8° | 60.0° |
| H22 | C20 | C22 | H26 | 61.1° | 175.2° |
| H22 | C20 | C22 | H27 | 179.0° | 55.2° |
| H22 | C20 | C22 | H28 | 59.0° | 64.8° |
| H23 | C21 | H24 | H25 | 120.0° | 120.0° |
| H26 | C22 | H27 | H28 | 120.0° | 120.0° |
| C24 | C23 | C26 | H29 | 120.3° | 120.0° |
| C24 | C23 | C26 | H30 | 120.3° | 120.0° |
| C24 | C23 | H29 | H30 | 119.0° | 120.0° |
| C23 | C24 | C25 | H31 | 120.2° | 119.9° |
| C23 | C24 | C25 | H32 | 120.2° | 120.0° |
| C23 | C24 | H31 | H32 | 119.4° | 120.0° |
| C23 | C24 | C25 | O10 | 42.6° | 0.0° |
| C23 | C24 | C25 | O11 | 137.3° | 180.0° |
| C24 | C23 | C26 | O12 | 35.6° | 0.0° |
| C24 | C23 | C26 | N4 | 145.6° | 180.0° |
| C26 | C23 | H29 | H30 | 119.0° | 120.0° |
| C26 | C23 | C24 | C25 | 98.7° | 180.0° |
| C26 | C23 | C24 | H31 | 21.4° | 60.0° |
| C26 | C23 | C24 | H32 | 141.0° | 60.0° |
| C23 | C26 | O12 | N4 | 178.7° | 180.0° |
| C23 | C26 | N4 | C27 | 178.3° | 180.0° |
| C23 | C26 | N4 | N5 | 2.2° | 0.0° |
| H29 | C23 | C24 | C25 | 21.6° | 60.0° |
| H29 | C23 | C24 | H31 | 141.8° | 60.0° |
| H29 | C23 | C24 | H32 | 98.7° | 180.0° |
| H29 | C23 | C26 | O12 | 156.0° | 120.0° |
| H29 | C23 | C26 | N4 | 25.3° | 60.0° |
| H30 | C23 | C24 | C25 | 140.9° | 60.0° |
| H30 | C23 | C24 | H31 | 98.9° | 180.0° |
| H30 | C23 | C24 | H32 | 20.7° | 60.0° |
| H30 | C23 | C26 | O12 | 84.7° | 120.0° |
| H30 | C23 | C26 | N4 | 94.1° | 60.0° |
| C25 | C24 | H31 | H32 | 119.4° | 120.0° |
| C24 | C25 | O10 | O11 | 179.9° | 180.0° |
| C24 | C25 | O11 | C35 | 179.9° | 180.0° |
| H31 | C24 | C25 | O10 | 77.6° | 120.0° |
| H31 | C24 | C25 | O11 | 102.5° | 60.0° |
| H32 | C24 | C25 | O10 | 162.8° | 120.0° |
| H32 | C24 | C25 | O11 | 17.1° | 60.0° |
| O10 | C25 | O11 | C35 | 0.0° | 0.0° |
| C25 | O11 | C35 | C33 | 179.8° | 180.0° |
| C25 | O11 | C35 | H40 | 59.9° | 60.0° |
| C25 | O11 | C35 | H41 | 60.3° | 60.0° |
| O11 | C35 | C33 | C28 | 171.0° | 90.0° |
| O11 | C35 | C33 | C32 | 9.2° | 90.0° |
| O11 | C35 | C33 | H40 | 119.9° | 120.0° |
| O11 | C35 | C33 | H41 | 119.9° | 120.0° |
| O11 | C35 | H40 | H41 | 120.3° | 120.0° |
| O12 | C26 | N4 | C27 | 0.5° | 0.0° |
| O12 | C26 | N4 | N5 | 179.1° | 180.0° |
| C26 | N4 | C27 | N5 | 179.6° | 180.0° |
| C26 | N4 | C27 | C34 | 114.7° | 90.0° |
| C26 | N4 | C27 | H33 | 124.7° | 150.0° |
| C26 | N4 | C27 | H34 | 5.9° | 30.0° |
| C26 | N4 | N5 | H42 | 126.6° | 75.0° |
| C26 | N4 | N5 | C19 | 53.4° | 105.0° |
| N4 | C27 | C34 | H33 | 120.6° | 120.0° |
| N4 | C27 | C34 | H34 | 120.6° | 120.0° |
| N4 | C27 | H33 | H34 | 118.2° | 120.0° |
| N4 | C27 | C34 | O13 | 27.0° | 0.1° |
| N4 | C27 | C34 | O14 | 153.6° | 180.0° |
| C27 | N4 | N5 | H42 | 53.9° | 105.0° |
| C27 | N4 | N5 | C19 | 126.2° | 75.0° |
| N5 | N4 | C27 | C34 | 64.9° | 90.1° |
| N5 | N4 | C27 | H33 | 55.7° | 30.0° |
| N5 | N4 | C27 | H34 | 174.5° | 150.0° |
| N4 | N5 | H42 | C19 | 180.0° | 180.0° |
| C34 | C27 | H33 | H34 | 118.2° | 120.0° |
| C27 | C34 | O13 | O14 | 179.3° | 179.9° |
| C27 | C34 | O14 | H43 | 179.4° | 180.0° |
| H33 | C27 | C34 | O13 | 147.6° | 119.9° |
| H33 | C27 | C34 | O14 | 33.1° | 60.0° |
| H34 | C27 | C34 | O13 | 93.5° | 120.0° |
| H34 | C27 | C34 | O14 | 85.8° | 60.1° |
| C29 | C28 | C33 | H35 | 180.0° | 179.7° |
| C28 | C29 | C30 | H36 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | H37 | 179.8° | 179.9° |
| C29 | C28 | C33 | C32 | 0.0° | 0.0° |
| C29 | C28 | C33 | C35 | 179.8° | 180.0° |
| C33 | C28 | C29 | C30 | 0.1° | 0.0° |
| C33 | C28 | C29 | H36 | 179.9° | 180.0° |
| C28 | C33 | C32 | C31 | 0.0° | 0.0° |
| C28 | C33 | C32 | C35 | 179.8° | 180.0° |
| C28 | C33 | C32 | H39 | 180.0° | 180.0° |
| C28 | C33 | C35 | H40 | 51.1° | 30.0° |
| C28 | C33 | C35 | H41 | 69.1° | 150.0° |
| H35 | C28 | C29 | C30 | 179.9° | 179.7° |
| H35 | C28 | C29 | H36 | 0.1° | 0.3° |
| H35 | C28 | C33 | C32 | 180.0° | 179.7° |
| H35 | C28 | C33 | C35 | 0.2° | 0.3° |
| C29 | C30 | C31 | H37 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.1° |
| C29 | C30 | C31 | H38 | 179.9° | 179.9° |
| H36 | C29 | C30 | C31 | 179.9° | 180.0° |
| H36 | C29 | C30 | H37 | 0.1° | 0.1° |
| C30 | C31 | C32 | H38 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.0° | 0.1° |
| C30 | C31 | C32 | H39 | 180.0° | 180.0° |
| H37 | C30 | C31 | C32 | 179.9° | 179.9° |
| H37 | C30 | C31 | H38 | 0.1° | 0.0° |
| C31 | C32 | C33 | H39 | 180.0° | 180.0° |
| C31 | C32 | C33 | C35 | 179.8° | 180.0° |
| H38 | C31 | C32 | C33 | 180.0° | 179.9° |
| H38 | C31 | C32 | H39 | 0.0° | 0.1° |
| C32 | C33 | C35 | H40 | 129.1° | 150.0° |
| C32 | C33 | C35 | H41 | 110.7° | 30.0° |
| H39 | C32 | C33 | C35 | 0.2° | 0.0° |
| C33 | C35 | H40 | H41 | 120.3° | 120.0° |
| O13 | C34 | O14 | H43 | 0.0° | 0.1° |
