PRD_002183
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.19Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.34Å | 1.42Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.48Å | 1.56Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | O2 | doub | 1.22Å | 1.21Å | |
| N1 | C5 | sing | 1.48Å | 1.42Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C13 | sing | 1.53Å | 1.53Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.48Å | 1.44Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.49Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | F1 | sing | 1.35Å | 1.35Å | |
| N3 | C23 | sing | 1.48Å | 1.41Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | O5 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.51Å | 1.55Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H30 | sing | 1.08Å | 1.08Å | |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | H32 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | H33 | sing | 1.08Å | 1.08Å | |
| C31 | N4 | sing | 1.48Å | 1.43Å | |
| N4 | O6 | doub | 1.22Å | 1.23Å | |
| N4 | O7 | sing | 1.22Å | 1.21Å | |
| N5 | C32 | sing | 1.47Å | 1.42Å | |
| N5 | H34 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C32 | C36 | sing | 1.51Å | 1.52Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C35 | N6 | sing | 1.49Å | 1.45Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| N6 | H42 | sing | 0.97Å | 1.00Å | |
| C36 | O8 | doub | 1.21Å | 1.26Å | |
| C36 | O9 | sing | 1.34Å | 1.27Å | |
| O9 | H43 | sing | 0.97Å | 0.95Å | |
| C1 | N5 | sing | 1.35Å | 1.42Å | |
| C4 | N1 | sing | 1.37Å | 1.46Å | |
| C6 | N2 | sing | 1.36Å | 1.45Å | |
| C15 | N3 | sing | 1.37Å | 1.48Å | |
| C24 | N6 | sing | 1.36Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.5° | 120.0° |
| O1 | C1 | N5 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | C2 | H1 | 120.1° | 119.9° |
| C2 | C1 | N5 | 120.1° | 119.9° |
| C3 | C2 | H1 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| C4 | C3 | H2 | 120.1° | 119.9° |
| C3 | C4 | O2 | 120.0° | 120.8° |
| C3 | C4 | N1 | 120.0° | 118.5° |
| O2 | C4 | N1 | 120.0° | 120.7° |
| C5 | N1 | H3 | 120.0° | 122.5° |
| N1 | C5 | C6 | 108.6° | 108.7° |
| N1 | C5 | C7 | 109.7° | 109.6° |
| N1 | C5 | H4 | 110.5° | 109.6° |
| C5 | N1 | C4 | 120.0° | 115.1° |
| H3 | N1 | C4 | 120.0° | 122.5° |
| C6 | C5 | C7 | 110.2° | 109.6° |
| C6 | C5 | H4 | 108.9° | 109.6° |
| C5 | C6 | O3 | 120.1° | 120.5° |
| C5 | C6 | N2 | 119.9° | 118.9° |
| C7 | C5 | H4 | 109.0° | 109.7° |
| C5 | C7 | C8 | 112.6° | 109.5° |
| C5 | C7 | H5 | 108.7° | 109.4° |
| C5 | C7 | H6 | 108.7° | 109.4° |
| O3 | C6 | N2 | 120.0° | 120.5° |
| C8 | C7 | H5 | 108.7° | 109.5° |
| C8 | C7 | H6 | 108.7° | 109.5° |
| C7 | C8 | C9 | 109.4° | 109.5° |
| C7 | C8 | C13 | 109.8° | 109.4° |
| C7 | C8 | H7 | 108.1° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| C9 | C8 | C13 | 112.4° | 109.5° |
| C9 | C8 | H7 | 108.5° | 109.5° |
| C8 | C9 | C10 | 112.6° | 109.5° |
| C8 | C9 | H8 | 108.7° | 109.5° |
| C8 | C9 | H9 | 108.7° | 109.5° |
| C13 | C8 | H7 | 108.5° | 109.4° |
| C8 | C13 | C12 | 113.4° | 109.5° |
| C8 | C13 | H16 | 108.5° | 109.5° |
| C8 | C13 | H17 | 108.5° | 109.5° |
| C10 | C9 | H8 | 108.7° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C9 | C10 | H11 | 108.9° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C11 | C10 | H11 | 108.9° | 109.5° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C10 | C11 | H12 | 108.9° | 109.5° |
| C10 | C11 | H13 | 109.0° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.4° |
| C12 | C11 | H12 | 109.0° | 109.5° |
| C12 | C11 | H13 | 109.0° | 109.5° |
| C11 | C12 | C13 | 112.3° | 109.5° |
| C11 | C12 | H14 | 108.8° | 109.5° |
| C11 | C12 | H15 | 108.7° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| C13 | C12 | H14 | 108.7° | 109.5° |
| C13 | C12 | H15 | 108.8° | 109.4° |
| C12 | C13 | H16 | 108.5° | 109.5° |
| C12 | C13 | H17 | 108.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| C14 | N2 | H18 | 119.9° | 121.8° |
| N2 | C14 | C15 | 108.5° | 108.9° |
| N2 | C14 | C16 | 110.2° | 109.6° |
| N2 | C14 | H19 | 110.0° | 109.5° |
| C14 | N2 | C6 | 120.1° | 116.4° |
| H18 | N2 | C6 | 119.9° | 121.8° |
| C15 | C14 | C16 | 110.1° | 109.6° |
| C15 | C14 | H19 | 108.6° | 109.6° |
| C14 | C15 | O4 | 120.7° | 120.8° |
| C14 | C15 | N3 | 118.7° | 118.4° |
| C16 | C14 | H19 | 109.3° | 109.6° |
| C14 | C16 | C17 | 111.7° | 109.5° |
| C14 | C16 | H20 | 108.9° | 109.4° |
| C14 | C16 | H21 | 108.9° | 109.5° |
| O4 | C15 | N3 | 120.6° | 120.8° |
| C17 | C16 | H20 | 108.9° | 109.5° |
| C17 | C16 | H21 | 108.9° | 109.5° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | C19 | 120.1° | 119.9° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| C18 | C17 | C19 | 120.2° | 120.0° |
| C17 | C18 | C20 | 119.9° | 120.0° |
| C17 | C18 | H22 | 120.1° | 119.9° |
| C17 | C19 | C21 | 119.9° | 120.0° |
| C17 | C19 | H23 | 120.1° | 120.0° |
| C20 | C18 | H22 | 120.0° | 120.0° |
| C18 | C20 | C22 | 120.0° | 120.0° |
| C18 | C20 | H24 | 120.0° | 120.0° |
| C21 | C19 | H23 | 120.1° | 120.0° |
| C19 | C21 | C22 | 119.9° | 120.0° |
| C19 | C21 | H25 | 120.0° | 120.0° |
| C22 | C20 | H24 | 120.0° | 120.0° |
| C20 | C22 | C21 | 120.1° | 120.0° |
| C20 | C22 | F1 | 119.9° | 120.0° |
| C22 | C21 | H25 | 120.1° | 120.0° |
| C21 | C22 | F1 | 119.9° | 120.0° |
| C23 | N3 | H26 | 119.6° | 122.5° |
| N3 | C23 | C24 | 107.1° | 108.5° |
| N3 | C23 | C25 | 110.5° | 109.6° |
| N3 | C23 | H27 | 111.2° | 109.7° |
| C23 | N3 | C15 | 121.0° | 115.0° |
| H26 | N3 | C15 | 119.5° | 122.5° |
| C24 | C23 | C25 | 108.7° | 109.6° |
| C24 | C23 | H27 | 109.5° | 109.6° |
| C23 | C24 | O5 | 119.8° | 120.6° |
| C23 | C24 | N6 | 120.5° | 118.8° |
| C25 | C23 | H27 | 109.8° | 109.8° |
| C23 | C25 | C26 | 114.5° | 109.5° |
| C23 | C25 | H28 | 108.2° | 109.5° |
| C23 | C25 | H29 | 108.2° | 109.4° |
| O5 | C24 | N6 | 119.7° | 120.6° |
| C26 | C25 | H28 | 108.2° | 109.5° |
| C26 | C25 | H29 | 108.2° | 109.5° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C25 | C26 | C28 | 119.9° | 120.0° |
| H28 | C25 | H29 | 109.5° | 109.5° |
| C27 | C26 | C28 | 119.9° | 120.0° |
| C26 | C27 | C29 | 120.0° | 120.0° |
| C26 | C27 | H30 | 120.0° | 120.0° |
| C26 | C28 | C30 | 120.0° | 120.0° |
| C26 | C28 | H31 | 120.0° | 120.0° |
| C29 | C27 | H30 | 120.0° | 120.0° |
| C27 | C29 | C31 | 120.0° | 120.0° |
| C27 | C29 | H32 | 120.0° | 120.1° |
| C30 | C28 | H31 | 120.0° | 120.0° |
| C28 | C30 | C31 | 120.0° | 120.0° |
| C28 | C30 | H33 | 120.0° | 120.0° |
| C31 | C29 | H32 | 120.0° | 120.0° |
| C29 | C31 | C30 | 120.0° | 120.0° |
| C29 | C31 | N4 | 120.1° | 120.0° |
| C31 | C30 | H33 | 120.0° | 120.0° |
| C30 | C31 | N4 | 119.8° | 120.0° |
| C31 | N4 | O6 | 120.0° | 120.0° |
| C31 | N4 | O7 | 120.0° | 120.0° |
| O6 | N4 | O7 | 120.0° | 120.0° |
| C32 | N5 | H34 | 119.8° | 120.1° |
| N5 | C32 | C33 | 109.1° | 109.0° |
| N5 | C32 | C36 | 110.0° | 109.6° |
| N5 | C32 | H35 | 110.4° | 109.5° |
| C32 | N5 | C1 | 120.4° | 119.7° |
| H34 | N5 | C1 | 119.8° | 120.2° |
| C33 | C32 | C36 | 109.0° | 109.6° |
| C33 | C32 | H35 | 109.2° | 109.5° |
| C32 | C33 | C34 | 112.5° | 109.6° |
| C32 | C33 | H36 | 108.7° | 109.5° |
| C32 | C33 | H37 | 108.7° | 109.5° |
| C36 | C32 | H35 | 109.0° | 109.6° |
| C32 | C36 | O8 | 120.0° | 119.9° |
| C32 | C36 | O9 | 120.1° | 120.0° |
| C34 | C33 | H36 | 108.7° | 109.4° |
| C34 | C33 | H37 | 108.7° | 109.4° |
| C33 | C34 | C35 | 113.0° | 109.4° |
| C33 | C34 | H38 | 108.6° | 109.5° |
| C33 | C34 | H39 | 108.6° | 109.5° |
| H36 | C33 | H37 | 109.5° | 109.4° |
| C35 | C34 | H38 | 108.6° | 109.5° |
| C35 | C34 | H39 | 108.6° | 109.5° |
| C34 | C35 | N6 | 109.9° | 108.6° |
| C34 | C35 | H40 | 109.3° | 109.6° |
| C34 | C35 | H41 | 109.4° | 109.6° |
| H38 | C34 | H39 | 109.5° | 109.4° |
| N6 | C35 | H40 | 109.4° | 109.9° |
| N6 | C35 | H41 | 109.4° | 109.4° |
| C35 | N6 | H42 | 120.3° | 121.5° |
| C35 | N6 | C24 | 119.4° | 116.7° |
| H40 | C35 | H41 | 109.5° | 109.7° |
| H42 | N6 | C24 | 120.3° | 121.8° |
| O8 | C36 | O9 | 119.9° | 120.1° |
| C36 | O9 | H43 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N5 | 170.6° | 179.7° |
| O1 | C1 | C2 | C3 | 12.2° | 0.3° |
| O1 | C1 | C2 | H1 | 167.8° | 179.7° |
| O1 | C1 | N5 | C32 | 179.9° | 179.9° |
| O1 | C1 | N5 | H34 | 0.0° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 176.8° | 179.9° |
| C1 | C2 | C3 | H2 | 3.2° | 0.2° |
| C2 | C1 | N5 | C32 | 9.3° | 0.5° |
| C2 | C1 | N5 | H34 | 170.6° | 179.6° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | O2 | 65.3° | 0.3° |
| C3 | C2 | C1 | N5 | 177.2° | 179.4° |
| C2 | C3 | C4 | N1 | 114.7° | 179.7° |
| H1 | C2 | C3 | C4 | 3.2° | 0.1° |
| H1 | C2 | C3 | H2 | 176.8° | 179.8° |
| H1 | C2 | C1 | N5 | 2.8° | 0.6° |
| C3 | C4 | O2 | N1 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 179.7° | 178.9° |
| C3 | C4 | N1 | H3 | 0.3° | 1.1° |
| H2 | C3 | C4 | O2 | 114.7° | 179.8° |
| H2 | C3 | C4 | N1 | 65.3° | 0.2° |
| O2 | C4 | N1 | C5 | 0.3° | 1.1° |
| O2 | C4 | N1 | H3 | 179.7° | 178.9° |
| C5 | N1 | H3 | C4 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 120.1° | 119.8° |
| N1 | C5 | C6 | H4 | 120.4° | 119.7° |
| N1 | C5 | C7 | H4 | 121.1° | 120.4° |
| N1 | C5 | C6 | O3 | 120.1° | 68.0° |
| N1 | C5 | C7 | C8 | 147.1° | 91.0° |
| N1 | C5 | C7 | H5 | 26.7° | 29.1° |
| N1 | C5 | C7 | H6 | 92.4° | 149.1° |
| N1 | C5 | C6 | N2 | 59.6° | 112.1° |
| H3 | N1 | C5 | C6 | 78.4° | 119.5° |
| H3 | N1 | C5 | C7 | 42.1° | 120.7° |
| H3 | N1 | C5 | H4 | 162.2° | 0.2° |
| C6 | C5 | C7 | H4 | 119.5° | 120.4° |
| C5 | C6 | O3 | N2 | 179.7° | 179.9° |
| C6 | C5 | C7 | C8 | 93.4° | 149.8° |
| C6 | C5 | C7 | H5 | 146.1° | 90.2° |
| C6 | C5 | C7 | H6 | 27.0° | 29.8° |
| C5 | C6 | N2 | C14 | 179.7° | 180.0° |
| C5 | C6 | N2 | H18 | 0.3° | 0.0° |
| C6 | C5 | N1 | C4 | 101.6° | 60.4° |
| C7 | C5 | C6 | O3 | 119.8° | 172.2° |
| C5 | C7 | C8 | H5 | 120.4° | 120.0° |
| C5 | C7 | C8 | H6 | 120.5° | 119.9° |
| C5 | C7 | H5 | H6 | 118.6° | 119.9° |
| C5 | C7 | C8 | C9 | 170.1° | 66.3° |
| C5 | C7 | C8 | C13 | 46.3° | 173.7° |
| C5 | C7 | C8 | H7 | 71.9° | 53.8° |
| C7 | C5 | N1 | C4 | 138.0° | 59.3° |
| C7 | C5 | C6 | N2 | 60.5° | 7.7° |
| H4 | C5 | C6 | O3 | 0.3° | 51.7° |
| H4 | C5 | C7 | C8 | 26.0° | 29.4° |
| H4 | C5 | C7 | H5 | 94.4° | 149.4° |
| H4 | C5 | C7 | H6 | 146.5° | 90.6° |
| H4 | C5 | N1 | C4 | 17.8° | 179.8° |
| H4 | C5 | C6 | N2 | 180.0° | 128.2° |
| O3 | C6 | N2 | C14 | 0.0° | 0.1° |
| O3 | C6 | N2 | H18 | 180.0° | 180.0° |
| C8 | C7 | H5 | H6 | 118.6° | 120.1° |
| C7 | C8 | C9 | C13 | 122.3° | 120.0° |
| C7 | C8 | C9 | H7 | 117.7° | 120.0° |
| C7 | C8 | C13 | H7 | 117.9° | 119.9° |
| C7 | C8 | C9 | C10 | 71.8° | 180.0° |
| C7 | C8 | C9 | H8 | 48.6° | 60.0° |
| C7 | C8 | C9 | H9 | 167.7° | 60.0° |
| C7 | C8 | C13 | C12 | 73.0° | 180.0° |
| C7 | C8 | C13 | H16 | 166.4° | 60.0° |
| C7 | C8 | C13 | H17 | 47.6° | 60.1° |
| H5 | C7 | C8 | C9 | 49.7° | 173.8° |
| H5 | C7 | C8 | C13 | 74.1° | 53.8° |
| H5 | C7 | C8 | H7 | 167.7° | 66.2° |
| H6 | C7 | C8 | C9 | 69.4° | 53.7° |
| H6 | C7 | C8 | C13 | 166.8° | 66.3° |
| H6 | C7 | C8 | H7 | 48.6° | 173.7° |
| C9 | C8 | C13 | H7 | 120.1° | 120.0° |
| C8 | C9 | C10 | H8 | 120.5° | 120.0° |
| C8 | C9 | C10 | H9 | 120.5° | 120.0° |
| C8 | C9 | H8 | H9 | 118.6° | 120.0° |
| C8 | C9 | C10 | C11 | 53.9° | 60.0° |
| C8 | C9 | C10 | H10 | 66.5° | 180.0° |
| C8 | C9 | C10 | H11 | 174.3° | 60.0° |
| C9 | C8 | C13 | C12 | 49.0° | 60.0° |
| C9 | C8 | C13 | H16 | 71.5° | 180.0° |
| C9 | C8 | C13 | H17 | 169.6° | 60.0° |
| C13 | C8 | C9 | C10 | 50.5° | 60.0° |
| C13 | C8 | C9 | H8 | 170.9° | 60.0° |
| C13 | C8 | C9 | H9 | 70.0° | 180.0° |
| C8 | C13 | C12 | C11 | 50.8° | 60.0° |
| C8 | C13 | C12 | H16 | 120.6° | 120.1° |
| C8 | C13 | C12 | H17 | 120.6° | 120.0° |
| C8 | C13 | C12 | H14 | 69.6° | 180.0° |
| C8 | C13 | C12 | H15 | 171.2° | 60.0° |
| C8 | C13 | H16 | H17 | 118.2° | 120.0° |
| H7 | C8 | C9 | C10 | 170.5° | 60.0° |
| H7 | C8 | C9 | H8 | 69.1° | 180.0° |
| H7 | C8 | C9 | H9 | 50.0° | 60.0° |
| H7 | C8 | C13 | C12 | 169.1° | 60.1° |
| H7 | C8 | C13 | H16 | 48.5° | 60.0° |
| H7 | C8 | C13 | H17 | 70.4° | 180.0° |
| C10 | C9 | H8 | H9 | 118.5° | 120.0° |
| C9 | C10 | C11 | H10 | 120.4° | 120.0° |
| C9 | C10 | C11 | H11 | 120.4° | 120.0° |
| C9 | C10 | H10 | H11 | 119.0° | 120.0° |
| C9 | C10 | C11 | C12 | 55.2° | 60.0° |
| C9 | C10 | C11 | H12 | 175.5° | 60.1° |
| C9 | C10 | C11 | H13 | 65.1° | 180.0° |
| H8 | C9 | C10 | C11 | 174.4° | 60.0° |
| H8 | C9 | C10 | H10 | 54.0° | 60.1° |
| H8 | C9 | C10 | H11 | 65.3° | 180.0° |
| H9 | C9 | C10 | C11 | 66.6° | 180.0° |
| H9 | C9 | C10 | H10 | 173.1° | 60.0° |
| H9 | C9 | C10 | H11 | 53.8° | 60.0° |
| C11 | C10 | H10 | H11 | 119.0° | 120.0° |
| C10 | C11 | C12 | H12 | 120.3° | 120.0° |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | H12 | H13 | 119.1° | 120.0° |
| C10 | C11 | C12 | C13 | 53.6° | 60.0° |
| C10 | C11 | C12 | H14 | 66.8° | 180.0° |
| C10 | C11 | C12 | H15 | 174.1° | 60.0° |
| H10 | C10 | C11 | C12 | 65.2° | 180.0° |
| H10 | C10 | C11 | H12 | 55.1° | 60.0° |
| H10 | C10 | C11 | H13 | 174.5° | 59.9° |
| H11 | C10 | C11 | C12 | 175.6° | 60.0° |
| H11 | C10 | C11 | H12 | 64.1° | 179.9° |
| H11 | C10 | C11 | H13 | 55.3° | 60.0° |
| C12 | C11 | H12 | H13 | 119.1° | 120.0° |
| C11 | C12 | C13 | H14 | 120.4° | 120.0° |
| C11 | C12 | C13 | H15 | 120.4° | 120.0° |
| C11 | C12 | H14 | H15 | 118.7° | 120.0° |
| C11 | C12 | C13 | H16 | 69.8° | 180.0° |
| C11 | C12 | C13 | H17 | 171.4° | 60.0° |
| H12 | C11 | C12 | C13 | 173.9° | 60.0° |
| H12 | C11 | C12 | H14 | 53.5° | 60.0° |
| H12 | C11 | C12 | H15 | 65.6° | 180.0° |
| H13 | C11 | C12 | C13 | 66.7° | 180.0° |
| H13 | C11 | C12 | H14 | 172.9° | 60.0° |
| H13 | C11 | C12 | H15 | 53.8° | 60.0° |
| C13 | C12 | H14 | H15 | 118.7° | 120.0° |
| C12 | C13 | H16 | H17 | 118.2° | 119.9° |
| H14 | C12 | C13 | H16 | 169.8° | 60.0° |
| H14 | C12 | C13 | H17 | 50.9° | 60.0° |
| H15 | C12 | C13 | H16 | 50.7° | 60.1° |
| H15 | C12 | C13 | H17 | 68.2° | 180.0° |
| C14 | N2 | H18 | C6 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 120.7° | 119.8° |
| N2 | C14 | C15 | H19 | 119.6° | 119.8° |
| N2 | C14 | C16 | H19 | 121.1° | 120.2° |
| N2 | C14 | C15 | O4 | 159.8° | 39.3° |
| N2 | C14 | C16 | C17 | 59.5° | 64.9° |
| N2 | C14 | C16 | H20 | 60.8° | 55.0° |
| N2 | C14 | C16 | H21 | 179.8° | 175.0° |
| N2 | C14 | C15 | N3 | 19.9° | 140.7° |
| H18 | N2 | C14 | C15 | 53.3° | 50.1° |
| H18 | N2 | C14 | C16 | 67.4° | 69.8° |
| H18 | N2 | C14 | H19 | 171.9° | 169.9° |
| C15 | C14 | C16 | H19 | 119.2° | 120.3° |
| C14 | C15 | O4 | N3 | 179.8° | 179.9° |
| C15 | C14 | C16 | C17 | 179.2° | 175.7° |
| C15 | C14 | C16 | H20 | 58.9° | 64.4° |
| C15 | C14 | C16 | H21 | 60.5° | 55.6° |
| C14 | C15 | N3 | C23 | 179.4° | 179.9° |
| C14 | C15 | N3 | H26 | 0.6° | 0.1° |
| C15 | C14 | N2 | C6 | 126.7° | 129.9° |
| C16 | C14 | C15 | O4 | 79.4° | 80.6° |
| C14 | C16 | C17 | H20 | 120.3° | 119.9° |
| C14 | C16 | C17 | H21 | 120.3° | 120.0° |
| C14 | C16 | H20 | H21 | 119.0° | 120.0° |
| C14 | C16 | C17 | C18 | 86.5° | 90.0° |
| C14 | C16 | C17 | C19 | 93.5° | 90.3° |
| C16 | C14 | N2 | C6 | 112.6° | 110.3° |
| C16 | C14 | C15 | N3 | 100.8° | 99.5° |
| H19 | C14 | C15 | O4 | 40.2° | 159.1° |
| H19 | C14 | C16 | C17 | 61.6° | 55.3° |
| H19 | C14 | C16 | H20 | 178.1° | 175.3° |
| H19 | C14 | C16 | H21 | 58.8° | 64.7° |
| H19 | C14 | N2 | C6 | 8.0° | 10.0° |
| H19 | C14 | C15 | N3 | 139.5° | 20.9° |
| O4 | C15 | N3 | C23 | 0.4° | 0.2° |
| O4 | C15 | N3 | H26 | 179.6° | 179.9° |
| C17 | C16 | H20 | H21 | 119.0° | 120.0° |
| C16 | C17 | C18 | C19 | 180.0° | 179.7° |
| C16 | C17 | C18 | C20 | 180.0° | 180.0° |
| C16 | C17 | C18 | H22 | 0.0° | 0.0° |
| C16 | C17 | C19 | C21 | 180.0° | 180.0° |
| C16 | C17 | C19 | H23 | 0.0° | 0.0° |
| H20 | C16 | C17 | C18 | 153.2° | 30.0° |
| H20 | C16 | C17 | C19 | 26.8° | 149.7° |
| H21 | C16 | C17 | C18 | 33.8° | 150.0° |
| H21 | C16 | C17 | C19 | 146.2° | 29.7° |
| C17 | C18 | C20 | H22 | 180.0° | 180.0° |
| C18 | C17 | C19 | C21 | 0.0° | 0.3° |
| C18 | C17 | C19 | H23 | 180.0° | 179.7° |
| C17 | C18 | C20 | C22 | 0.0° | 0.0° |
| C17 | C18 | C20 | H24 | 180.0° | 179.9° |
| C19 | C17 | C18 | C20 | 0.0° | 0.3° |
| C19 | C17 | C18 | H22 | 180.0° | 179.7° |
| C17 | C19 | C21 | H23 | 180.0° | 179.9° |
| C17 | C19 | C21 | C22 | 0.0° | 0.0° |
| C17 | C19 | C21 | H25 | 180.0° | 180.0° |
| C18 | C20 | C22 | H24 | 180.0° | 179.9° |
| C18 | C20 | C22 | C21 | 0.0° | 0.3° |
| C18 | C20 | C22 | F1 | 180.0° | 179.9° |
| H22 | C18 | C20 | C22 | 180.0° | 180.0° |
| H22 | C18 | C20 | H24 | 0.0° | 0.1° |
| C19 | C21 | C22 | C20 | 0.0° | 0.3° |
| C19 | C21 | C22 | H25 | 180.0° | 180.0° |
| C19 | C21 | C22 | F1 | 180.0° | 180.0° |
| H23 | C19 | C21 | C22 | 180.0° | 180.0° |
| H23 | C19 | C21 | H25 | 0.0° | 0.0° |
| C20 | C22 | C21 | F1 | 179.9° | 179.8° |
| C20 | C22 | C21 | H25 | 180.0° | 179.7° |
| H24 | C20 | C22 | C21 | 180.0° | 179.8° |
| H24 | C20 | C22 | F1 | 0.0° | 0.0° |
| H25 | C21 | C22 | F1 | 0.0° | 0.1° |
| C23 | N3 | H26 | C15 | 180.0° | 179.9° |
| N3 | C23 | C24 | C25 | 119.4° | 119.7° |
| N3 | C23 | C24 | H27 | 120.7° | 119.7° |
| N3 | C23 | C25 | H27 | 123.0° | 120.5° |
| N3 | C23 | C24 | O5 | 49.7° | 45.0° |
| N3 | C23 | C25 | C26 | 70.5° | 68.4° |
| N3 | C23 | C25 | H28 | 50.2° | 51.6° |
| N3 | C23 | C25 | H29 | 168.7° | 171.6° |
| N3 | C23 | C24 | N6 | 130.0° | 134.9° |
| H26 | N3 | C23 | C24 | 69.3° | 72.7° |
| H26 | N3 | C23 | C25 | 49.0° | 167.6° |
| H26 | N3 | C23 | H27 | 171.1° | 47.0° |
| C24 | C23 | C25 | H27 | 119.7° | 120.5° |
| C23 | C24 | O5 | N6 | 179.7° | 180.0° |
| C24 | C23 | C25 | C26 | 172.2° | 172.6° |
| C24 | C23 | C25 | H28 | 67.1° | 67.4° |
| C24 | C23 | C25 | H29 | 51.4° | 52.6° |
| C23 | C24 | N6 | C35 | 179.9° | 179.6° |
| C23 | C24 | N6 | H42 | 0.1° | 0.6° |
| C24 | C23 | N3 | C15 | 110.6° | 107.4° |
| C25 | C23 | C24 | O5 | 69.7° | 164.7° |
| C23 | C25 | C26 | H28 | 120.7° | 120.0° |
| C23 | C25 | C26 | H29 | 120.8° | 120.0° |
| C23 | C25 | H28 | H29 | 117.7° | 120.0° |
| C23 | C25 | C26 | C27 | 85.5° | 51.1° |
| C23 | C25 | C26 | C28 | 95.0° | 128.7° |
| C25 | C23 | N3 | C15 | 131.1° | 12.3° |
| C25 | C23 | C24 | N6 | 110.6° | 15.3° |
| H27 | C23 | C24 | O5 | 170.4° | 74.7° |
| H27 | C23 | C25 | C26 | 52.4° | 52.1° |
| H27 | C23 | C25 | H28 | 173.2° | 172.1° |
| H27 | C23 | C25 | H29 | 68.3° | 67.9° |
| H27 | C23 | N3 | C15 | 8.9° | 132.9° |
| H27 | C23 | C24 | N6 | 9.4° | 105.3° |
| O5 | C24 | N6 | C35 | 0.1° | 0.4° |
| O5 | C24 | N6 | H42 | 179.9° | 179.4° |
| C26 | C25 | H28 | H29 | 117.7° | 120.0° |
| C25 | C26 | C27 | C28 | 179.6° | 179.7° |
| C25 | C26 | C27 | C29 | 179.7° | 179.9° |
| C25 | C26 | C27 | H30 | 0.4° | 0.0° |
| C25 | C26 | C28 | C30 | 179.7° | 180.0° |
| C25 | C26 | C28 | H31 | 0.3° | 0.1° |
| H28 | C25 | C26 | C27 | 35.2° | 171.1° |
| H28 | C25 | C26 | C28 | 144.3° | 8.7° |
| H29 | C25 | C26 | C27 | 153.8° | 68.9° |
| H29 | C25 | C26 | C28 | 25.8° | 111.4° |
| C26 | C27 | C29 | H30 | 180.0° | 179.9° |
| C27 | C26 | C28 | C30 | 0.1° | 0.3° |
| C27 | C26 | C28 | H31 | 179.9° | 179.7° |
| C26 | C27 | C29 | C31 | 0.1° | 0.1° |
| C26 | C27 | C29 | H32 | 179.9° | 180.0° |
| C28 | C26 | C27 | C29 | 0.1° | 0.3° |
| C28 | C26 | C27 | H30 | 179.9° | 179.8° |
| C26 | C28 | C30 | H31 | 180.0° | 179.9° |
| C26 | C28 | C30 | C31 | 0.1° | 0.0° |
| C26 | C28 | C30 | H33 | 179.9° | 180.0° |
| C27 | C29 | C31 | H32 | 180.0° | 179.9° |
| C27 | C29 | C31 | C30 | 0.1° | 0.2° |
| C27 | C29 | C31 | N4 | 179.9° | 180.0° |
| H30 | C27 | C29 | C31 | 179.9° | 180.0° |
| H30 | C27 | C29 | H32 | 0.0° | 0.1° |
| C28 | C30 | C31 | C29 | 0.1° | 0.3° |
| C28 | C30 | C31 | H33 | 180.0° | 180.0° |
| C28 | C30 | C31 | N4 | 179.9° | 180.0° |
| H31 | C28 | C30 | C31 | 179.9° | 180.0° |
| H31 | C28 | C30 | H33 | 0.1° | 0.1° |
| C29 | C31 | C30 | N4 | 179.9° | 179.8° |
| C29 | C31 | C30 | H33 | 179.9° | 179.8° |
| C29 | C31 | N4 | O6 | 168.2° | 0.0° |
| C29 | C31 | N4 | O7 | 11.6° | 180.0° |
| H32 | C29 | C31 | C30 | 180.0° | 179.7° |
| H32 | C29 | C31 | N4 | 0.1° | 0.1° |
| C30 | C31 | N4 | O6 | 11.9° | 179.8° |
| C30 | C31 | N4 | O7 | 168.3° | 0.3° |
| H33 | C30 | C31 | N4 | 0.0° | 0.0° |
| C31 | N4 | O6 | O7 | 179.8° | 180.0° |
| C32 | N5 | H34 | C1 | 180.0° | 180.0° |
| N5 | C32 | C33 | C36 | 120.2° | 119.9° |
| N5 | C32 | C33 | H35 | 120.8° | 119.8° |
| N5 | C32 | C36 | H35 | 121.2° | 120.2° |
| N5 | C32 | C33 | C34 | 76.8° | 177.5° |
| N5 | C32 | C33 | H36 | 43.7° | 57.5° |
| N5 | C32 | C33 | H37 | 162.8° | 62.5° |
| N5 | C32 | C36 | O8 | 103.8° | 142.0° |
| N5 | C32 | C36 | O9 | 76.4° | 38.0° |
| H34 | N5 | C32 | C33 | 62.8° | 103.2° |
| H34 | N5 | C32 | C36 | 56.8° | 136.9° |
| H34 | N5 | C32 | H35 | 177.2° | 16.7° |
| C33 | C32 | C36 | H35 | 119.1° | 120.2° |
| C32 | C33 | C34 | H36 | 120.5° | 120.0° |
| C32 | C33 | C34 | H37 | 120.4° | 120.1° |
| C32 | C33 | H36 | H37 | 118.6° | 120.0° |
| C32 | C33 | C34 | C35 | 116.0° | 175.5° |
| C32 | C33 | C34 | H38 | 123.5° | 55.6° |
| C32 | C33 | C34 | H39 | 4.5° | 64.4° |
| C33 | C32 | C36 | O8 | 15.9° | 22.5° |
| C33 | C32 | C36 | O9 | 164.0° | 157.6° |
| C33 | C32 | N5 | C1 | 117.2° | 76.8° |
| C36 | C32 | C33 | C34 | 163.1° | 62.7° |
| C36 | C32 | C33 | H36 | 76.5° | 177.3° |
| C36 | C32 | C33 | H37 | 42.6° | 57.4° |
| C32 | C36 | O8 | O9 | 179.8° | 180.0° |
| C32 | C36 | O9 | H43 | 179.8° | 180.0° |
| C36 | C32 | N5 | C1 | 123.3° | 43.1° |
| H35 | C32 | C33 | C34 | 44.0° | 57.6° |
| H35 | C32 | C33 | H36 | 164.5° | 62.4° |
| H35 | C32 | C33 | H37 | 76.4° | 177.7° |
| H35 | C32 | C36 | O8 | 135.0° | 97.8° |
| H35 | C32 | C36 | O9 | 44.8° | 82.2° |
| H35 | C32 | N5 | C1 | 2.9° | 163.4° |
| C34 | C33 | H36 | H37 | 118.6° | 119.9° |
| C33 | C34 | C35 | H38 | 120.5° | 120.0° |
| C33 | C34 | C35 | H39 | 120.5° | 120.1° |
| C33 | C34 | H38 | H39 | 118.4° | 120.1° |
| C33 | C34 | C35 | N6 | 172.7° | 117.8° |
| C33 | C34 | C35 | H40 | 67.3° | 122.2° |
| C33 | C34 | C35 | H41 | 52.6° | 1.7° |
| H36 | C33 | C34 | C35 | 4.4° | 64.4° |
| H36 | C33 | C34 | H38 | 116.1° | 175.6° |
| H36 | C33 | C34 | H39 | 125.0° | 55.6° |
| H37 | C33 | C34 | C35 | 123.6° | 55.5° |
| H37 | C33 | C34 | H38 | 3.0° | 64.5° |
| H37 | C33 | C34 | H39 | 115.9° | 175.5° |
| C35 | C34 | H38 | H39 | 118.4° | 120.0° |
| C34 | C35 | N6 | H40 | 120.0° | 119.9° |
| C34 | C35 | N6 | H41 | 120.1° | 119.6° |
| C34 | C35 | H40 | H41 | 119.8° | 120.4° |
| C34 | C35 | N6 | H42 | 95.2° | 47.6° |
| C34 | C35 | N6 | C24 | 84.8° | 132.6° |
| H38 | C34 | C35 | N6 | 52.1° | 2.2° |
| H38 | C34 | C35 | H40 | 172.2° | 117.9° |
| H38 | C34 | C35 | H41 | 68.0° | 121.6° |
| H39 | C34 | C35 | N6 | 66.8° | 122.1° |
| H39 | C34 | C35 | H40 | 53.3° | 2.1° |
| H39 | C34 | C35 | H41 | 173.1° | 118.4° |
| N6 | C35 | H40 | H41 | 119.8° | 120.4° |
| C35 | N6 | H42 | C24 | 180.0° | 179.8° |
| H40 | C35 | N6 | H42 | 144.8° | 72.3° |
| H40 | C35 | N6 | C24 | 35.2° | 107.5° |
| H41 | C35 | N6 | H42 | 24.9° | 167.2° |
| H41 | C35 | N6 | C24 | 155.1° | 13.0° |
| O8 | C36 | O9 | H43 | 0.0° | 0.0° |
