PRD_000935
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.27Å | |
| C1 | O2 | sing | 1.35Å | 1.44Å | |
| O2 | C2 | sing | 1.45Å | 1.40Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.45Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C14 | sing | 1.51Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| O3 | C14 | doub | 1.21Å | 1.22Å | |
| O4 | C12 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C13 | N2 | sing | 1.43Å | 25.17Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | N3 | trip | 1.03Å | 0.00Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.47Å | 1.46Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.50Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.47Å | 1.43Å | |
| N5 | C24 | sing | 1.47Å | 1.43Å | |
| C20 | C21 | sing | 1.51Å | 1.48Å | |
| C20 | C22 | sing | 1.54Å | 1.44Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | doub | 1.21Å | 1.21Å | |
| C22 | C23 | sing | 1.55Å | 1.51Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.55Å | 1.48Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| N6 | C25 | sing | 1.47Å | 1.44Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.48Å | |
| C25 | C27 | sing | 1.53Å | 1.51Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | O7 | doub | 1.21Å | 1.37Å | |
| C26 | O8 | sing | 1.34Å | 1.21Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.50Å | |
| C28 | C30 | sing | 1.53Å | 1.48Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| O8 | H43 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.49Å | |
| C14 | N4 | sing | 1.35Å | 1.47Å | |
| C16 | N5 | sing | 1.35Å | 1.48Å | |
| C21 | N6 | sing | 1.35Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 119.0° | 120.0° |
| O1 | C1 | N1 | 118.0° | 119.9° |
| C1 | O2 | C2 | 118.4° | 117.0° |
| O2 | C1 | N1 | 117.9° | 120.0° |
| O2 | C2 | C3 | 114.4° | 109.4° |
| O2 | C2 | H1 | 108.2° | 109.4° |
| O2 | C2 | H2 | 108.2° | 109.5° |
| C3 | C2 | H1 | 108.2° | 109.5° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | C8 | 119.3° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 120.6° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C3 | C8 | C7 | 119.1° | 120.0° |
| C3 | C8 | H7 | 120.5° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.1° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.1° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C6 | C7 | H6 | 119.7° | 120.0° |
| C8 | C7 | H6 | 119.7° | 120.0° |
| C7 | C8 | H7 | 120.4° | 120.0° |
| C9 | N1 | H8 | 125.8° | 120.0° |
| N1 | C9 | C14 | 112.3° | 109.5° |
| N1 | C9 | H9 | 108.4° | 109.5° |
| N1 | C9 | C10 | 108.8° | 109.4° |
| C9 | N1 | C1 | 108.4° | 120.0° |
| H8 | N1 | C1 | 125.8° | 120.0° |
| C14 | C9 | H9 | 107.4° | 109.5° |
| C14 | C9 | C10 | 112.1° | 109.5° |
| C9 | C14 | O3 | 122.5° | 120.0° |
| C9 | C14 | N4 | 115.9° | 120.0° |
| H9 | C9 | C10 | 107.7° | 109.4° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| C9 | C10 | H11 | 109.3° | 109.5° |
| C9 | C10 | C11 | 110.1° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | C11 | 109.3° | 109.5° |
| H11 | C10 | C11 | 109.3° | 109.5° |
| C10 | C11 | H12 | 108.0° | 109.5° |
| C10 | C11 | H13 | 108.0° | 109.4° |
| C10 | C11 | C12 | 115.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | C12 | 108.0° | 109.4° |
| H13 | C11 | C12 | 108.0° | 109.5° |
| C11 | C12 | O4 | 120.3° | 120.1° |
| C11 | C12 | C13 | 117.7° | 120.0° |
| O3 | C14 | N4 | 121.6° | 120.0° |
| O4 | C12 | C13 | 122.0° | 120.0° |
| C12 | C13 | N2 | 85.4° | 109.5° |
| C12 | C13 | H14 | 115.1° | 109.5° |
| C12 | C13 | H15 | 115.1° | 109.5° |
| N2 | C13 | H14 | 115.1° | 109.5° |
| C13 | N2 | N3 | 90.0° | 180.0° |
| N2 | C13 | H15 | 115.1° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| C15 | N4 | H16 | 120.3° | 120.0° |
| N4 | C15 | C16 | 100.1° | 109.4° |
| N4 | C15 | C17 | 109.6° | 109.5° |
| N4 | C15 | H17 | 110.6° | 109.5° |
| C15 | N4 | C14 | 119.3° | 120.0° |
| H16 | N4 | C14 | 120.3° | 120.0° |
| C16 | C15 | C17 | 116.8° | 109.5° |
| C16 | C15 | H17 | 109.7° | 109.5° |
| C15 | C16 | O5 | 121.6° | 120.0° |
| C15 | C16 | N5 | 117.1° | 119.9° |
| C17 | C15 | H17 | 109.7° | 109.5° |
| C15 | C17 | C18 | 113.9° | 109.4° |
| C15 | C17 | C19 | 112.6° | 109.4° |
| C15 | C17 | H18 | 105.1° | 109.5° |
| O5 | C16 | N5 | 121.3° | 120.0° |
| C18 | C17 | C19 | 113.9° | 109.5° |
| C18 | C17 | H18 | 105.1° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.4° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C19 | C17 | H18 | 105.2° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.4° |
| C17 | C19 | H24 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| C20 | N5 | C24 | 110.9° | 108.7° |
| N5 | C20 | C21 | 105.9° | 109.9° |
| N5 | C20 | C22 | 106.8° | 107.3° |
| N5 | C20 | H25 | 112.1° | 109.9° |
| C20 | N5 | C16 | 123.8° | 125.6° |
| N5 | C24 | C23 | 106.2° | 104.8° |
| N5 | C24 | H30 | 110.3° | 110.4° |
| N5 | C24 | H31 | 110.3° | 110.4° |
| C24 | N5 | C16 | 125.3° | 125.7° |
| C21 | C20 | C22 | 108.6° | 109.8° |
| C21 | C20 | H25 | 111.3° | 109.9° |
| C20 | C21 | O6 | 121.1° | 120.0° |
| C20 | C21 | N6 | 120.2° | 120.0° |
| C22 | C20 | H25 | 111.9° | 110.1° |
| C20 | C22 | C23 | 106.8° | 102.9° |
| C20 | C22 | H26 | 110.1° | 110.7° |
| C20 | C22 | H27 | 110.1° | 110.7° |
| O6 | C21 | N6 | 118.7° | 120.0° |
| C23 | C22 | H26 | 110.1° | 110.8° |
| C23 | C22 | H27 | 110.1° | 110.8° |
| C22 | C23 | C24 | 104.4° | 101.5° |
| C22 | C23 | H28 | 110.7° | 111.0° |
| C22 | C23 | H29 | 110.7° | 110.9° |
| H26 | C22 | H27 | 109.5° | 110.8° |
| C24 | C23 | H28 | 110.8° | 111.2° |
| C24 | C23 | H29 | 110.7° | 110.9° |
| C23 | C24 | H30 | 110.3° | 110.5° |
| C23 | C24 | H31 | 110.3° | 110.3° |
| H28 | C23 | H29 | 109.5° | 111.0° |
| H30 | C24 | H31 | 109.5° | 110.4° |
| C25 | N6 | H32 | 121.7° | 119.9° |
| N6 | C25 | C26 | 105.3° | 109.4° |
| N6 | C25 | C27 | 108.6° | 109.5° |
| N6 | C25 | H33 | 110.6° | 109.4° |
| C25 | N6 | C21 | 116.6° | 120.0° |
| H32 | N6 | C21 | 121.7° | 120.0° |
| C26 | C25 | C27 | 112.9° | 109.5° |
| C26 | C25 | H33 | 109.9° | 109.5° |
| C25 | C26 | O7 | 117.0° | 120.1° |
| C25 | C26 | O8 | 118.8° | 119.9° |
| C27 | C25 | H33 | 109.5° | 109.5° |
| C25 | C27 | C28 | 115.2° | 109.5° |
| C25 | C27 | H34 | 108.0° | 109.5° |
| C25 | C27 | H35 | 108.0° | 109.4° |
| O7 | C26 | O8 | 117.4° | 120.0° |
| C26 | O8 | H43 | 109.5° | 117.0° |
| C28 | C27 | H34 | 108.0° | 109.5° |
| C28 | C27 | H35 | 108.0° | 109.5° |
| C27 | C28 | C29 | 112.7° | 109.5° |
| C27 | C28 | C30 | 112.8° | 109.5° |
| C27 | C28 | H36 | 104.9° | 109.4° |
| H34 | C27 | H35 | 109.5° | 109.4° |
| C29 | C28 | C30 | 114.6° | 109.5° |
| C29 | C28 | H36 | 105.3° | 109.5° |
| C28 | C29 | H37 | 109.5° | 109.5° |
| C28 | C29 | H38 | 109.5° | 109.4° |
| C28 | C29 | H39 | 109.4° | 109.5° |
| C30 | C28 | H36 | 105.5° | 109.5° |
| C28 | C30 | H40 | 109.5° | 109.4° |
| C28 | C30 | H41 | 109.5° | 109.4° |
| C28 | C30 | H42 | 109.4° | 109.5° |
| H37 | C29 | H38 | 109.5° | 109.5° |
| H37 | C29 | H39 | 109.5° | 109.5° |
| H38 | C29 | H39 | 109.5° | 109.4° |
| H40 | C30 | H41 | 109.5° | 109.5° |
| H40 | C30 | H42 | 109.5° | 109.5° |
| H41 | C30 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 154.4° | 179.7° |
| O1 | C1 | O2 | C2 | 24.2° | 0.1° |
| O1 | C1 | N1 | C9 | 4.0° | 0.0° |
| O1 | C1 | N1 | H8 | 176.0° | 179.9° |
| C1 | O2 | C2 | C3 | 55.9° | 180.0° |
| C1 | O2 | C2 | H1 | 64.8° | 60.0° |
| C1 | O2 | C2 | H2 | 176.6° | 60.0° |
| O2 | C1 | N1 | C9 | 150.7° | 179.7° |
| O2 | C1 | N1 | H8 | 29.3° | 0.2° |
| O2 | C2 | C3 | H1 | 120.7° | 119.9° |
| O2 | C2 | C3 | H2 | 120.7° | 120.0° |
| O2 | C2 | H1 | H2 | 117.8° | 120.0° |
| O2 | C2 | C3 | C4 | 116.0° | 90.0° |
| O2 | C2 | C3 | C8 | 62.7° | 90.3° |
| C2 | O2 | C1 | N1 | 178.7° | 179.7° |
| C3 | C2 | H1 | H2 | 117.8° | 120.1° |
| C2 | C3 | C4 | C8 | 178.7° | 179.7° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 0.6° | 0.0° |
| C2 | C3 | C8 | C7 | 179.3° | 179.8° |
| C2 | C3 | C8 | H7 | 0.7° | 0.1° |
| H1 | C2 | C3 | C4 | 4.7° | 30.0° |
| H1 | C2 | C3 | C8 | 176.6° | 149.8° |
| H2 | C2 | C3 | C4 | 123.3° | 150.0° |
| H2 | C2 | C3 | C8 | 58.1° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | NaN° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C4 | C3 | C8 | C7 | 0.6° | 0.5° |
| C4 | C3 | C8 | H7 | 179.4° | 179.8° |
| C8 | C3 | C4 | C5 | 0.8° | 0.3° |
| C8 | C3 | C4 | H3 | 179.2° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.8° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| H3 | C4 | C5 | C6 | 179.4° | 180.0° |
| H3 | C4 | C5 | H4 | 0.5° | 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 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.8° | 179.8° |
| H5 | C6 | C7 | C8 | 180.0° | 179.8° |
| H5 | C6 | C7 | H6 | 0.0° | 0.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C9 | C14 | H9 | 119.1° | 120.1° |
| N1 | C9 | C14 | C10 | 122.9° | 120.0° |
| N1 | C9 | H9 | C10 | 117.6° | 119.9° |
| N1 | C9 | C10 | H10 | 120.4° | 55.1° |
| N1 | C9 | C10 | H11 | 119.8° | 175.0° |
| N1 | C9 | C10 | C11 | 0.3° | 65.0° |
| N1 | C9 | C14 | O3 | 36.9° | 0.0° |
| N1 | C9 | C14 | N4 | 142.9° | 180.0° |
| H8 | N1 | C9 | C14 | 91.8° | 24.9° |
| H8 | N1 | C9 | H9 | 149.7° | 145.0° |
| H8 | N1 | C9 | C10 | 32.9° | 95.1° |
| C14 | C9 | H9 | C10 | 120.8° | 120.0° |
| C14 | C9 | C10 | H10 | 4.4° | 64.9° |
| C14 | C9 | C10 | H11 | 115.4° | 55.0° |
| C14 | C9 | C10 | C11 | 124.5° | 175.0° |
| C9 | C14 | O3 | N4 | 179.7° | 179.9° |
| C9 | C14 | N4 | C15 | 179.7° | 180.0° |
| C9 | C14 | N4 | H16 | 0.3° | 0.0° |
| C14 | C9 | N1 | C1 | 88.2° | 155.0° |
| H9 | C9 | C10 | H10 | 122.2° | 175.0° |
| H9 | C9 | C10 | H11 | 2.4° | 65.0° |
| H9 | C9 | C10 | C11 | 117.7° | 55.0° |
| H9 | C9 | C14 | O3 | 156.0° | 120.1° |
| H9 | C9 | N1 | C1 | 30.3° | 34.9° |
| H9 | C9 | C14 | N4 | 23.8° | 60.0° |
| C9 | C10 | H10 | H11 | 119.7° | 120.0° |
| C9 | C10 | H10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H11 | C11 | 120.6° | 120.1° |
| C9 | C10 | C11 | H12 | 55.2° | 60.0° |
| C9 | C10 | C11 | H13 | 63.1° | 60.0° |
| C9 | C10 | C11 | C12 | 176.1° | 180.0° |
| C10 | C9 | C14 | O3 | 86.0° | 119.9° |
| C10 | C9 | N1 | C1 | 147.2° | 85.0° |
| C10 | C9 | C14 | N4 | 94.3° | 60.0° |
| H10 | C10 | H11 | C11 | 119.7° | 119.9° |
| H10 | C10 | C11 | H12 | 175.3° | 179.9° |
| H10 | C10 | C11 | H13 | 57.0° | 60.1° |
| H10 | C10 | C11 | C12 | 63.8° | 60.0° |
| H11 | C10 | C11 | H12 | 64.9° | 60.0° |
| H11 | C10 | C11 | H13 | 176.8° | 180.0° |
| H11 | C10 | C11 | C12 | 56.0° | 59.9° |
| C10 | C11 | H12 | H13 | 117.3° | 120.0° |
| C10 | C11 | H12 | C12 | 125.4° | 120.0° |
| C10 | C11 | H13 | C12 | 125.4° | 120.0° |
| C10 | C11 | C12 | O4 | 118.0° | 0.0° |
| C10 | C11 | C12 | C13 | 64.1° | 180.0° |
| H12 | C11 | H13 | C12 | 117.3° | 120.0° |
| H12 | C11 | C12 | O4 | 121.2° | 120.0° |
| H12 | C11 | C12 | C13 | 56.7° | 60.0° |
| H13 | C11 | C12 | O4 | 2.9° | 119.9° |
| H13 | C11 | C12 | C13 | 175.0° | 60.0° |
| C11 | C12 | O4 | C13 | 177.8° | 180.0° |
| C11 | C12 | C13 | N2 | 47.3° | 180.0° |
| C11 | C12 | C13 | H14 | 68.3° | 60.0° |
| C11 | C12 | C13 | H15 | 162.9° | 60.0° |
| O3 | C14 | N4 | C15 | 0.0° | 0.0° |
| O3 | C14 | N4 | H16 | 180.0° | 179.9° |
| O4 | C12 | C13 | N2 | 134.8° | 0.0° |
| O4 | C12 | C13 | H14 | 109.5° | 120.0° |
| O4 | C12 | C13 | H15 | 19.2° | 119.9° |
| C12 | C13 | N2 | H14 | 115.6° | 120.0° |
| C12 | C13 | N2 | H15 | 115.6° | 120.0° |
| C12 | C13 | H14 | H15 | 131.5° | 120.0° |
| C12 | C13 | N2 | N3 | 90.0° | 18.1° |
| N2 | C13 | H14 | H15 | 131.5° | 120.0° |
| H14 | C13 | N2 | N3 | 90.0° | 101.9° |
| N3 | N2 | C13 | H15 | 90.0° | 138.1° |
| C15 | N4 | H16 | C14 | 180.0° | 180.0° |
| N4 | C15 | C16 | C17 | 118.1° | 120.0° |
| N4 | C15 | C16 | H17 | 116.3° | 120.0° |
| N4 | C15 | C17 | H17 | 121.6° | 120.0° |
| N4 | C15 | C16 | O5 | 27.7° | 26.0° |
| N4 | C15 | C17 | C18 | 57.4° | 66.1° |
| N4 | C15 | C17 | C19 | 74.2° | 53.9° |
| N4 | C15 | C17 | H18 | 171.8° | 173.9° |
| N4 | C15 | C16 | N5 | 152.7° | 154.1° |
| H16 | N4 | C15 | C16 | 47.7° | 25.0° |
| H16 | N4 | C15 | C17 | 75.5° | 95.0° |
| H16 | N4 | C15 | H17 | 163.4° | 145.0° |
| C16 | C15 | C17 | H17 | 125.7° | 120.0° |
| C15 | C16 | O5 | N5 | 179.6° | 180.0° |
| C16 | C15 | C17 | C18 | 170.1° | 174.0° |
| C16 | C15 | C17 | C19 | 38.6° | 66.1° |
| C16 | C15 | C17 | H18 | 75.4° | 53.9° |
| C15 | C16 | N5 | C20 | 179.1° | 175.7° |
| C15 | C16 | N5 | C24 | 0.2° | 4.0° |
| C16 | C15 | N4 | C14 | 132.3° | 155.0° |
| C17 | C15 | C16 | O5 | 90.3° | 94.0° |
| C15 | C17 | C18 | C19 | 131.0° | 120.0° |
| C15 | C17 | C18 | H18 | 114.5° | 120.0° |
| C15 | C17 | C19 | H18 | 113.9° | 120.0° |
| C15 | C17 | C18 | H19 | 180.0° | 180.0° |
| C15 | C17 | C18 | H20 | 60.0° | 60.0° |
| C15 | C17 | C18 | H21 | 60.0° | 60.0° |
| C15 | C17 | C19 | H22 | 180.0° | 60.0° |
| C15 | C17 | C19 | H23 | 60.0° | 180.0° |
| C15 | C17 | C19 | H24 | 60.0° | 60.0° |
| C17 | C15 | N4 | C14 | 104.5° | 85.0° |
| C17 | C15 | C16 | N5 | 89.3° | 86.0° |
| H17 | C15 | C16 | O5 | 144.0° | 146.0° |
| H17 | C15 | C17 | C18 | 64.2° | 53.9° |
| H17 | C15 | C17 | C19 | 164.2° | 173.9° |
| H17 | C15 | C17 | H18 | 50.3° | 66.1° |
| H17 | C15 | N4 | C14 | 16.6° | 35.0° |
| H17 | C15 | C16 | N5 | 36.4° | 34.0° |
| O5 | C16 | N5 | C20 | 0.5° | 4.4° |
| O5 | C16 | N5 | C24 | 179.9° | 176.0° |
| C18 | C17 | C19 | H18 | 114.5° | 120.1° |
| C17 | C18 | H19 | H20 | 120.0° | 120.0° |
| C17 | C18 | H19 | H21 | 120.0° | 120.0° |
| C17 | C18 | H20 | H21 | 120.0° | 120.1° |
| C18 | C17 | C19 | H22 | 48.4° | 180.0° |
| C18 | C17 | C19 | H23 | 71.6° | 60.0° |
| C18 | C17 | C19 | H24 | 168.4° | 59.9° |
| C19 | C17 | C18 | H19 | 49.0° | 60.0° |
| C19 | C17 | C18 | H20 | 169.0° | 180.0° |
| C19 | C17 | C18 | H21 | 70.9° | 60.0° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C17 | C19 | H22 | H24 | 120.0° | 120.0° |
| C17 | C19 | H23 | H24 | 120.0° | 120.0° |
| H18 | C17 | C18 | H19 | 65.5° | 60.0° |
| H18 | C17 | C18 | H20 | 54.4° | 60.0° |
| H18 | C17 | C18 | H21 | 174.5° | 180.0° |
| H18 | C17 | C19 | H22 | 66.1° | 60.0° |
| H18 | C17 | C19 | H23 | 173.8° | 60.0° |
| H18 | C17 | C19 | H24 | 53.9° | 180.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
| H22 | C19 | H23 | H24 | 120.0° | 120.0° |
| C20 | N5 | C24 | C16 | 179.4° | 179.7° |
| N5 | C20 | C21 | C22 | 114.4° | 117.8° |
| N5 | C20 | C21 | H25 | 122.0° | 121.0° |
| N5 | C20 | C22 | H25 | 123.0° | 119.5° |
| N5 | C20 | C21 | O6 | 38.6° | 0.1° |
| N5 | C20 | C22 | C23 | 17.3° | 22.2° |
| N5 | C20 | C22 | H26 | 102.2° | 140.6° |
| N5 | C20 | C22 | H27 | 136.9° | 96.2° |
| C20 | N5 | C24 | C23 | 9.2° | 24.5° |
| C20 | N5 | C24 | H30 | 128.7° | 94.5° |
| C20 | N5 | C24 | H31 | 110.2° | 143.2° |
| N5 | C20 | C21 | N6 | 141.3° | 180.0° |
| C24 | N5 | C20 | C21 | 120.8° | 120.7° |
| C24 | N5 | C20 | C22 | 5.2° | 1.3° |
| C24 | N5 | C20 | H25 | 117.6° | 118.3° |
| N5 | C24 | C23 | C22 | 19.2° | 37.3° |
| N5 | C24 | C23 | H30 | 119.5° | 118.9° |
| N5 | C24 | C23 | H31 | 119.5° | 118.8° |
| N5 | C24 | C23 | H28 | 138.4° | 80.8° |
| N5 | C24 | C23 | H29 | 100.0° | 155.2° |
| N5 | C24 | H30 | H31 | 121.5° | 122.3° |
| C21 | C20 | C22 | H25 | 123.3° | 121.1° |
| C20 | C21 | O6 | N6 | 179.9° | 179.9° |
| C21 | C20 | C22 | C23 | 131.1° | 97.2° |
| C21 | C20 | C22 | H26 | 11.5° | 21.2° |
| C21 | C20 | C22 | H27 | 109.3° | 144.4° |
| C20 | C21 | N6 | C25 | 179.1° | 180.0° |
| C20 | C21 | N6 | H32 | 0.9° | 0.1° |
| C21 | C20 | N5 | C16 | 58.6° | 59.6° |
| C22 | C20 | C21 | O6 | 75.8° | 117.9° |
| C20 | C22 | C23 | H26 | 119.6° | 118.3° |
| C20 | C22 | C23 | H27 | 119.6° | 118.3° |
| C20 | C22 | H26 | H27 | 121.2° | 123.2° |
| C20 | C22 | C23 | C24 | 22.6° | 35.7° |
| C20 | C22 | C23 | H28 | 141.8° | 82.6° |
| C20 | C22 | C23 | H29 | 96.6° | 153.6° |
| C22 | C20 | N5 | C16 | 174.2° | 179.0° |
| C22 | C20 | C21 | N6 | 104.3° | 62.3° |
| H25 | C20 | C21 | O6 | 160.6° | 120.9° |
| H25 | C20 | C22 | C23 | 105.6° | 141.7° |
| H25 | C20 | C22 | H26 | 134.8° | 99.9° |
| H25 | C20 | C22 | H27 | 13.9° | 23.3° |
| H25 | C20 | N5 | C16 | 62.9° | 61.4° |
| H25 | C20 | C21 | N6 | 19.3° | 58.9° |
| O6 | C21 | N6 | C25 | 1.0° | 0.1° |
| O6 | C21 | N6 | H32 | 179.0° | 180.0° |
| C23 | C22 | H26 | H27 | 121.3° | 123.3° |
| C22 | C23 | C24 | H28 | 119.2° | 118.1° |
| C22 | C23 | C24 | H29 | 119.2° | 117.9° |
| C22 | C23 | H28 | H29 | 122.3° | 123.8° |
| C22 | C23 | C24 | H30 | 138.7° | 81.6° |
| C22 | C23 | C24 | H31 | 100.3° | 156.1° |
| H26 | C22 | C23 | C24 | 97.0° | 154.0° |
| H26 | C22 | C23 | H28 | 22.2° | 35.8° |
| H26 | C22 | C23 | H29 | 143.8° | 88.1° |
| H27 | C22 | C23 | C24 | 142.2° | 82.7° |
| H27 | C22 | C23 | H28 | 98.6° | 159.1° |
| H27 | C22 | C23 | H29 | 23.0° | 35.2° |
| C24 | C23 | H28 | H29 | 122.4° | 124.0° |
| C23 | C24 | H30 | H31 | 121.5° | 122.3° |
| C23 | C24 | N5 | C16 | 171.3° | 155.8° |
| H28 | C23 | C24 | H30 | 102.1° | 160.4° |
| H28 | C23 | C24 | H31 | 18.9° | 38.0° |
| H29 | C23 | C24 | H30 | 19.5° | 36.3° |
| H29 | C23 | C24 | H31 | 140.5° | 86.0° |
| H30 | C24 | N5 | C16 | 51.9° | 85.2° |
| H31 | C24 | N5 | C16 | 69.2° | 37.1° |
| C25 | N6 | H32 | C21 | 180.0° | 179.9° |
| N6 | C25 | C26 | C27 | 118.3° | 120.0° |
| N6 | C25 | C26 | H33 | 119.1° | 119.9° |
| N6 | C25 | C27 | H33 | 120.8° | 119.9° |
| N6 | C25 | C26 | O7 | 7.3° | 0.1° |
| N6 | C25 | C26 | O8 | 143.1° | 180.0° |
| N6 | C25 | C27 | C28 | 131.1° | 65.0° |
| N6 | C25 | C27 | H34 | 10.2° | 55.1° |
| N6 | C25 | C27 | H35 | 108.1° | 175.0° |
| H32 | N6 | C25 | C26 | 88.3° | 95.0° |
| H32 | N6 | C25 | C27 | 32.9° | 25.0° |
| H32 | N6 | C25 | H33 | 153.0° | 145.0° |
| C26 | C25 | C27 | H33 | 122.8° | 120.1° |
| C25 | C26 | O7 | O8 | 150.9° | 179.9° |
| C26 | C25 | C27 | C28 | 112.6° | 175.0° |
| C26 | C25 | C27 | H34 | 126.6° | 64.9° |
| C26 | C25 | C27 | H35 | 8.3° | 55.0° |
| C25 | C26 | O8 | H43 | 150.3° | 179.9° |
| C26 | C25 | N6 | C21 | 91.7° | 84.9° |
| C27 | C25 | C26 | O7 | 125.7° | 119.9° |
| C27 | C25 | C26 | O8 | 24.8° | 60.0° |
| C25 | C27 | C28 | H34 | 120.8° | 120.0° |
| C25 | C27 | C28 | H35 | 120.8° | 120.0° |
| C25 | C27 | H34 | H35 | 117.4° | 119.9° |
| C25 | C27 | C28 | C29 | 179.3° | 175.0° |
| C25 | C27 | C28 | C30 | 49.0° | 64.9° |
| C25 | C27 | C28 | H36 | 65.3° | 55.1° |
| C27 | C25 | N6 | C21 | 147.1° | 155.0° |
| H33 | C25 | C26 | O7 | 111.8° | 120.0° |
| H33 | C25 | C26 | O8 | 97.8° | 60.1° |
| H33 | C25 | C27 | C28 | 10.2° | 54.9° |
| H33 | C25 | C27 | H34 | 110.6° | 175.0° |
| H33 | C25 | C27 | H35 | 131.1° | 65.1° |
| H33 | C25 | N6 | C21 | 27.0° | 35.0° |
| O7 | C26 | O8 | H43 | 0.0° | 0.0° |
| C28 | C27 | H34 | H35 | 117.4° | 120.0° |
| C27 | C28 | C29 | C30 | 130.8° | 120.0° |
| C27 | C28 | C29 | H36 | 113.8° | 119.9° |
| C27 | C28 | C30 | H36 | 113.9° | 120.0° |
| C27 | C28 | C29 | H37 | 180.0° | 60.0° |
| C27 | C28 | C29 | H38 | 60.0° | 180.0° |
| C27 | C28 | C29 | H39 | 60.0° | 60.0° |
| C27 | C28 | C30 | H40 | 180.0° | 180.0° |
| C27 | C28 | C30 | H41 | 60.0° | 60.0° |
| C27 | C28 | C30 | H42 | 60.0° | 60.0° |
| H34 | C27 | C28 | C29 | 58.5° | 55.0° |
| H34 | C27 | C28 | C30 | 169.8° | 175.0° |
| H34 | C27 | C28 | H36 | 55.5° | 65.0° |
| H35 | C27 | C28 | C29 | 59.8° | 65.0° |
| H35 | C27 | C28 | C30 | 71.9° | 55.1° |
| H35 | C27 | C28 | H36 | 173.8° | 175.1° |
| C29 | C28 | C30 | H36 | 115.3° | 120.0° |
| C28 | C29 | H37 | H38 | 120.0° | 120.0° |
| C28 | C29 | H37 | H39 | 120.0° | 120.0° |
| C28 | C29 | H38 | H39 | 120.0° | 120.0° |
| C29 | C28 | C30 | H40 | 49.3° | 60.0° |
| C29 | C28 | C30 | H41 | 70.8° | 60.0° |
| C29 | C28 | C30 | H42 | 169.3° | 180.0° |
| C30 | C28 | C29 | H37 | 49.2° | 60.0° |
| C30 | C28 | C29 | H38 | 169.2° | 60.0° |
| C30 | C28 | C29 | H39 | 70.8° | 180.0° |
| C28 | C30 | H40 | H41 | 120.0° | 119.9° |
| C28 | C30 | H40 | H42 | 120.0° | 120.1° |
| C28 | C30 | H41 | H42 | 120.0° | 120.0° |
| H36 | C28 | C29 | H37 | 66.2° | 180.0° |
| H36 | C28 | C29 | H38 | 53.7° | 60.0° |
| H36 | C28 | C29 | H39 | 173.8° | 59.9° |
| H36 | C28 | C30 | H40 | 66.1° | 60.0° |
| H36 | C28 | C30 | H41 | 173.9° | 180.0° |
| H36 | C28 | C30 | H42 | 53.9° | 60.0° |
| H37 | C29 | H38 | H39 | 120.0° | 120.0° |
| H40 | C30 | H41 | H42 | 120.0° | 120.0° |
