PRD_002252
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.36Å | 1.35Å | Aromatic |
| C28 | C35 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C35 | C34 | doub | 1.36Å | 1.38Å | Aromatic |
| C29 | C37 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C31 | sing | 1.42Å | 1.38Å | Aromatic |
| C34 | C31 | sing | 1.41Å | 1.41Å | Aromatic |
| C34 | C33 | sing | 1.51Å | 1.54Å | |
| C37 | C36 | sing | 1.36Å | 1.37Å | Aromatic |
| C31 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
| C33 | N4 | sing | 1.46Å | 1.49Å | |
| N4 | C19 | sing | 1.35Å | 1.39Å | |
| C36 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C30 | C32 | sing | 1.36Å | 1.36Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.46Å | |
| C19 | O4 | doub | 1.21Å | 1.21Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | N3 | sing | 1.47Å | 1.41Å | |
| O2 | C10 | doub | 1.21Å | 1.21Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | F1 | sing | 1.35Å | 1.33Å | |
| C26 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N3 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | C11 | sing | 1.51Å | 1.57Å | |
| C16 | N1 | sing | 1.46Å | 1.47Å | |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C11 | N2 | sing | 1.46Å | 1.48Å | |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C3 | C2 | doub | 1.35Å | 1.52Å | |
| N2 | C1 | sing | 1.35Å | 1.42Å | |
| C4 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C13 | sing | 1.35Å | 1.45Å | |
| N1 | C14 | sing | 1.47Å | 1.45Å | |
| C13 | O3 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.46Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H37 | sing | 1.08Å | 1.08Å | |
| C28 | H31 | sing | 1.08Å | 1.08Å | |
| C27 | H30 | sing | 1.08Å | 1.08Å | |
| C30 | H32 | sing | 1.08Å | 1.08Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C36 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | H39 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C35 | 119.4° | 121.0° |
| C28 | C27 | C29 | 120.4° | 119.7° |
| C27 | C28 | H31 | 120.3° | 119.5° |
| C28 | C27 | H30 | 119.8° | 120.2° |
| C28 | C35 | C34 | 122.4° | 121.0° |
| C28 | C35 | H37 | 118.9° | 119.5° |
| C35 | C28 | H31 | 120.3° | 119.5° |
| C27 | C29 | C37 | 120.4° | 121.3° |
| C27 | C29 | C31 | 119.6° | 119.4° |
| C29 | C27 | H30 | 119.8° | 120.2° |
| C35 | C34 | C31 | 117.1° | 119.7° |
| C35 | C34 | C33 | 121.6° | 120.1° |
| C34 | C35 | H37 | 118.8° | 119.5° |
| C37 | C29 | C31 | 120.0° | 119.3° |
| C29 | C37 | C36 | 121.8° | 119.6° |
| C29 | C37 | H39 | 119.1° | 120.2° |
| C29 | C31 | C34 | 121.2° | 119.3° |
| C29 | C31 | C30 | 116.9° | 119.4° |
| C31 | C34 | C33 | 121.2° | 120.2° |
| C34 | C31 | C30 | 122.0° | 121.3° |
| C34 | C33 | N4 | 115.7° | 109.5° |
| C34 | C33 | H35 | 107.9° | 109.4° |
| C34 | C33 | H36 | 107.9° | 109.5° |
| C37 | C36 | C32 | 118.7° | 121.0° |
| C37 | C36 | H38 | 120.6° | 119.5° |
| C36 | C37 | H39 | 119.1° | 120.2° |
| C31 | C30 | C32 | 123.3° | 119.7° |
| C31 | C30 | H32 | 118.3° | 120.1° |
| C33 | N4 | C19 | 126.8° | 120.0° |
| C33 | N4 | H34 | 116.6° | 120.0° |
| N4 | C33 | H35 | 107.9° | 109.5° |
| N4 | C33 | H36 | 107.9° | 109.5° |
| N4 | C19 | C18 | 119.2° | 120.0° |
| N4 | C19 | O4 | 122.4° | 120.0° |
| C19 | N4 | H34 | 116.6° | 120.0° |
| C36 | C32 | C30 | 119.2° | 121.0° |
| C36 | C32 | H33 | 120.4° | 119.5° |
| C32 | C36 | H38 | 120.7° | 119.5° |
| C32 | C30 | H32 | 118.4° | 120.2° |
| C30 | C32 | H33 | 120.4° | 119.5° |
| C25 | C23 | C21 | 123.0° | 120.0° |
| C23 | C25 | C26 | 118.1° | 120.0° |
| C23 | C25 | H29 | 121.0° | 120.0° |
| C25 | C23 | H27 | 118.5° | 120.0° |
| C23 | C21 | C20 | 120.3° | 119.9° |
| C23 | C21 | C22 | 117.2° | 120.1° |
| C21 | C23 | H27 | 118.5° | 120.0° |
| C18 | C19 | O4 | 118.2° | 120.1° |
| C19 | C18 | C20 | 110.6° | 109.5° |
| C19 | C18 | N3 | 109.3° | 109.4° |
| C19 | C18 | H23 | 109.4° | 109.5° |
| C25 | C26 | F1 | 117.9° | 120.1° |
| C25 | C26 | C24 | 121.8° | 119.9° |
| C26 | C25 | H29 | 120.9° | 120.0° |
| C20 | C18 | N3 | 109.0° | 109.5° |
| C18 | C20 | C21 | 110.3° | 109.4° |
| C20 | C18 | H23 | 108.4° | 109.5° |
| C18 | C20 | H24 | 109.3° | 109.5° |
| C18 | C20 | H25 | 109.3° | 109.4° |
| C18 | N3 | C10 | 123.7° | 120.0° |
| C18 | N3 | H22 | 118.1° | 120.0° |
| N3 | C18 | H23 | 110.2° | 109.5° |
| O2 | C10 | N3 | 119.7° | 120.0° |
| O2 | C10 | C11 | 117.5° | 120.0° |
| C20 | C21 | C22 | 122.2° | 120.0° |
| C21 | C20 | H24 | 109.3° | 109.5° |
| C21 | C20 | H25 | 109.3° | 109.5° |
| C21 | C22 | C24 | 121.3° | 120.1° |
| C21 | C22 | H26 | 119.4° | 120.0° |
| F1 | C26 | C24 | 120.3° | 120.0° |
| C26 | C24 | C22 | 118.5° | 119.9° |
| C26 | C24 | H28 | 120.8° | 120.0° |
| C17 | C16 | N1 | 112.3° | 109.5° |
| C17 | C16 | H17 | 108.7° | 109.5° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C16 | C17 | H19 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| N3 | C10 | C11 | 122.8° | 120.0° |
| C10 | N3 | H22 | 118.2° | 120.0° |
| C10 | C11 | C12 | 103.0° | 109.4° |
| C10 | C11 | N2 | 109.3° | 109.5° |
| C10 | C11 | H8 | 110.4° | 109.5° |
| C16 | N1 | C13 | 124.3° | 120.0° |
| C16 | N1 | C14 | 116.0° | 120.0° |
| N1 | C16 | H17 | 108.8° | 109.5° |
| N1 | C16 | H16 | 108.8° | 109.4° |
| C24 | C22 | H26 | 119.4° | 120.0° |
| C22 | C24 | H28 | 120.7° | 120.1° |
| C6 | C5 | C4 | 120.9° | 119.8° |
| C5 | C6 | C7 | 121.4° | 120.2° |
| C6 | C5 | H3 | 119.6° | 120.1° |
| C5 | C6 | H4 | 119.3° | 119.9° |
| C5 | C4 | C3 | 119.9° | 120.2° |
| C5 | C4 | C9 | 117.2° | 119.6° |
| C4 | C5 | H3 | 119.5° | 120.0° |
| C6 | C7 | C8 | 118.8° | 120.4° |
| C7 | C6 | H4 | 119.3° | 119.9° |
| C6 | C7 | H5 | 120.6° | 119.8° |
| C11 | C12 | C13 | 119.7° | 109.5° |
| C12 | C11 | N2 | 111.5° | 109.5° |
| C12 | C11 | H8 | 110.5° | 109.5° |
| C11 | C12 | H10 | 106.9° | 109.5° |
| C11 | C12 | H9 | 106.8° | 109.5° |
| C12 | C13 | N1 | 118.0° | 120.0° |
| C12 | C13 | O3 | 121.2° | 120.0° |
| C13 | C12 | H10 | 106.9° | 109.5° |
| C13 | C12 | H9 | 106.9° | 109.5° |
| C11 | N2 | C1 | 125.8° | 120.0° |
| N2 | C11 | H8 | 111.8° | 109.5° |
| C11 | N2 | H21 | 117.1° | 120.0° |
| C4 | C3 | C2 | 115.0° | 120.0° |
| C3 | C4 | C9 | 122.8° | 120.2° |
| C4 | C3 | H2 | 122.5° | 120.0° |
| C3 | C2 | C1 | 115.8° | 120.0° |
| C3 | C2 | H1 | 122.2° | 120.0° |
| C2 | C3 | H2 | 122.4° | 120.0° |
| N2 | C1 | C2 | 119.7° | 120.0° |
| N2 | C1 | O1 | 119.5° | 120.0° |
| C1 | N2 | H21 | 117.1° | 120.0° |
| C4 | C9 | C8 | 122.2° | 119.8° |
| C4 | C9 | H7 | 118.9° | 120.1° |
| C7 | C8 | C9 | 119.5° | 120.2° |
| C8 | C7 | H5 | 120.6° | 119.9° |
| C7 | C8 | H6 | 120.2° | 119.9° |
| C13 | N1 | C14 | 119.7° | 120.0° |
| N1 | C13 | O3 | 120.8° | 120.0° |
| N1 | C14 | C15 | 116.5° | 109.4° |
| N1 | C14 | H12 | 107.7° | 109.4° |
| N1 | C14 | H11 | 107.7° | 109.5° |
| C2 | C1 | O1 | 120.9° | 120.0° |
| C1 | C2 | H1 | 122.1° | 120.0° |
| C9 | C8 | H6 | 120.3° | 119.9° |
| C8 | C9 | H7 | 118.9° | 120.1° |
| C15 | C14 | H12 | 107.7° | 109.5° |
| C15 | C14 | H11 | 107.7° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.5° |
| C14 | C15 | H13 | 109.4° | 109.4° |
| H35 | C33 | H36 | 109.5° | 109.4° |
| H24 | C20 | H25 | 109.4° | 109.5° |
| H10 | C12 | H9 | 109.4° | 109.5° |
| H12 | C14 | H11 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H13 | 109.5° | 109.5° |
| H15 | C15 | H13 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.4° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.4° |
| H20 | C17 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C35 | H31 | 180.0° | 179.9° |
| C28 | C27 | C29 | H30 | 180.0° | 179.7° |
| C27 | C28 | C35 | C34 | 0.9° | 0.6° |
| C28 | C27 | C29 | C37 | 179.1° | 179.7° |
| C28 | C27 | C29 | C31 | 0.8° | 0.4° |
| C27 | C28 | C35 | H37 | 179.1° | 180.0° |
| C35 | C28 | C27 | C29 | 0.2° | 0.0° |
| C28 | C35 | C34 | H37 | 180.0° | 179.4° |
| C28 | C35 | C34 | C31 | 1.2° | 0.8° |
| C28 | C35 | C34 | C33 | 179.8° | 179.6° |
| C35 | C28 | C27 | H30 | 179.9° | 179.7° |
| C27 | C29 | C37 | C31 | 178.2° | 179.9° |
| C27 | C29 | C31 | C34 | 0.5° | 0.1° |
| C27 | C29 | C37 | C36 | 178.7° | 180.0° |
| C27 | C29 | C31 | C30 | 178.8° | NaN° |
| C29 | C27 | C28 | H31 | 179.9° | 179.9° |
| C27 | C29 | C37 | H39 | 1.3° | 0.1° |
| C35 | C34 | C31 | C29 | 0.5° | 0.5° |
| C35 | C34 | C31 | C33 | 179.0° | 179.5° |
| C35 | C34 | C31 | C30 | 179.8° | 179.4° |
| C35 | C34 | C33 | N4 | 107.5° | 100.6° |
| C35 | C34 | C33 | H35 | 131.6° | 139.5° |
| C35 | C34 | C33 | H36 | 13.4° | 19.5° |
| C34 | C35 | C28 | H31 | 179.1° | 179.5° |
| C37 | C29 | C31 | C34 | 178.7° | 180.0° |
| C29 | C37 | C36 | H39 | 180.0° | 180.0° |
| C37 | C29 | C31 | C30 | 0.6° | 0.1° |
| C29 | C37 | C36 | C32 | 0.1° | 0.1° |
| C37 | C29 | C27 | H30 | 1.0° | 0.1° |
| C29 | C37 | C36 | H38 | 179.9° | 180.0° |
| C29 | C31 | C34 | C30 | 179.3° | 179.9° |
| C29 | C31 | C34 | C33 | 179.5° | 180.0° |
| C31 | C29 | C37 | C36 | 0.4° | 0.1° |
| C29 | C31 | C30 | C32 | 0.5° | 0.1° |
| C31 | C29 | C27 | H30 | 179.2° | 180.0° |
| C29 | C31 | C30 | H32 | 179.6° | 180.0° |
| C31 | C29 | C37 | H39 | 179.6° | 180.0° |
| C31 | C34 | C33 | N4 | 71.5° | 79.9° |
| C34 | C31 | C30 | C32 | 178.8° | 180.0° |
| C31 | C34 | C33 | H35 | 49.5° | 40.1° |
| C31 | C34 | C33 | H36 | 167.7° | 160.0° |
| C31 | C34 | C35 | H37 | 178.8° | 179.8° |
| C34 | C31 | C30 | H32 | 1.1° | 0.2° |
| C33 | C34 | C31 | C30 | 1.2° | 0.1° |
| C34 | C33 | N4 | H35 | 120.9° | 120.0° |
| C34 | C33 | N4 | H36 | 120.9° | 120.1° |
| C34 | C33 | N4 | C19 | 121.0° | 180.0° |
| C34 | C33 | N4 | H34 | 59.0° | 0.1° |
| C34 | C33 | H35 | H36 | 117.2° | 120.0° |
| C33 | C34 | C35 | H37 | 0.2° | 0.2° |
| C37 | C36 | C32 | H38 | 180.0° | 179.9° |
| C37 | C36 | C32 | C30 | 0.1° | 0.1° |
| C37 | C36 | C32 | H33 | 180.0° | 179.9° |
| C31 | C30 | C32 | C36 | 0.1° | 0.1° |
| C31 | C30 | C32 | H32 | 180.0° | 179.8° |
| C31 | C30 | C32 | H33 | 179.8° | 179.9° |
| C33 | N4 | C19 | H34 | 180.0° | 180.0° |
| C33 | N4 | C19 | C18 | 177.6° | 179.9° |
| C33 | N4 | C19 | O4 | 1.8° | 0.0° |
| N4 | C33 | H35 | H36 | 117.2° | 120.0° |
| N4 | C19 | C18 | O4 | 176.0° | 179.9° |
| N4 | C19 | C18 | C20 | 100.8° | 60.0° |
| N4 | C19 | C18 | N3 | 139.2° | 180.0° |
| N4 | C19 | C18 | H23 | 18.5° | 60.0° |
| C19 | N4 | C33 | H35 | 0.0° | 60.0° |
| C19 | N4 | C33 | H36 | 118.2° | 60.0° |
| C36 | C32 | C30 | H33 | 180.0° | 179.9° |
| C36 | C32 | C30 | H32 | 179.9° | 180.0° |
| C32 | C36 | C37 | H39 | 179.9° | 179.9° |
| C30 | C32 | C36 | H38 | 179.9° | 180.0° |
| C25 | C23 | C21 | H27 | 180.0° | 180.0° |
| C23 | C25 | C26 | H29 | 179.9° | 180.0° |
| C25 | C23 | C21 | C20 | 177.8° | 180.0° |
| C25 | C23 | C21 | C22 | 2.6° | 0.3° |
| C23 | C25 | C26 | F1 | 179.7° | 180.0° |
| C23 | C25 | C26 | C24 | 0.5° | 0.3° |
| C21 | C23 | C25 | C26 | 1.1° | 0.0° |
| C23 | C21 | C20 | C18 | 85.8° | 90.3° |
| C23 | C21 | C20 | C22 | 175.0° | 179.7° |
| C23 | C21 | C22 | C24 | 2.5° | 0.3° |
| C23 | C21 | C20 | H24 | 154.0° | 149.7° |
| C23 | C21 | C20 | H25 | 34.3° | 29.7° |
| C23 | C21 | C22 | H26 | 177.5° | 179.8° |
| C21 | C23 | C25 | H29 | 179.0° | 180.0° |
| C19 | C18 | C20 | N3 | 120.2° | 120.0° |
| C19 | C18 | C20 | H23 | 119.9° | 120.0° |
| C19 | C18 | N3 | H23 | 120.2° | 120.0° |
| C19 | C18 | C20 | C21 | 167.9° | 175.0° |
| C19 | C18 | N3 | C10 | 110.3° | 155.0° |
| C19 | C18 | N3 | H22 | 69.8° | 25.0° |
| C18 | C19 | N4 | H34 | 2.3° | 0.0° |
| C19 | C18 | C20 | H24 | 71.9° | 65.0° |
| C19 | C18 | C20 | H25 | 47.8° | 55.1° |
| O4 | C19 | C18 | C20 | 83.2° | 120.0° |
| O4 | C19 | C18 | N3 | 36.8° | 0.0° |
| O4 | C19 | C18 | H23 | 157.5° | 119.9° |
| O4 | C19 | N4 | H34 | 178.2° | 180.0° |
| C25 | C26 | F1 | C24 | 179.8° | 179.7° |
| C25 | C26 | C24 | C22 | 0.5° | 0.3° |
| C25 | C26 | C24 | H28 | 179.5° | 179.8° |
| C26 | C25 | C23 | H27 | 178.9° | 180.0° |
| C20 | C18 | N3 | H23 | 118.8° | 120.0° |
| C18 | C20 | C21 | H24 | 120.1° | 120.0° |
| C18 | C20 | C21 | H25 | 120.1° | 120.0° |
| C18 | C20 | C21 | C22 | 89.1° | 90.0° |
| C20 | C18 | N3 | C10 | 128.8° | 85.0° |
| C20 | C18 | N3 | H22 | 51.2° | 95.0° |
| C18 | C20 | H24 | H25 | 119.6° | 120.0° |
| C18 | N3 | C10 | O2 | 1.2° | 0.0° |
| N3 | C18 | C20 | C21 | 71.9° | 65.0° |
| C18 | N3 | C10 | H22 | 180.0° | 180.0° |
| C18 | N3 | C10 | C11 | 178.9° | 180.0° |
| N3 | C18 | C20 | H24 | 48.3° | 55.0° |
| N3 | C18 | C20 | H25 | 168.0° | 175.0° |
| O2 | C10 | N3 | C11 | 179.9° | 180.0° |
| O2 | C10 | C11 | C12 | 73.9° | 120.0° |
| O2 | C10 | C11 | N2 | 44.7° | 0.0° |
| O2 | C10 | N3 | H22 | 178.8° | 180.0° |
| O2 | C10 | C11 | H8 | 168.0° | 120.0° |
| C20 | C21 | C22 | C24 | 177.6° | 180.0° |
| C21 | C20 | C18 | H23 | 48.0° | 55.0° |
| C21 | C20 | H24 | H25 | 119.6° | 120.0° |
| C20 | C21 | C22 | H26 | 2.4° | 0.1° |
| C20 | C21 | C23 | H27 | 2.2° | 0.0° |
| C21 | C22 | C24 | C26 | 1.1° | 0.0° |
| C21 | C22 | C24 | H26 | 180.0° | 179.9° |
| C22 | C21 | C20 | H24 | 31.0° | 30.0° |
| C22 | C21 | C20 | H25 | 150.7° | 150.0° |
| C21 | C22 | C24 | H28 | 178.9° | 179.9° |
| C22 | C21 | C23 | H27 | 177.4° | 179.7° |
| F1 | C26 | C24 | C22 | 179.7° | 179.9° |
| F1 | C26 | C24 | H28 | 0.3° | 0.1° |
| F1 | C26 | C25 | H29 | 0.4° | 0.1° |
| C26 | C24 | C22 | H28 | 180.0° | 179.9° |
| C26 | C24 | C22 | H26 | 179.0° | 179.9° |
| C24 | C26 | C25 | H29 | 179.4° | 179.7° |
| C17 | C16 | N1 | H17 | 120.4° | 120.0° |
| C17 | C16 | N1 | H16 | 120.4° | 120.0° |
| C17 | C16 | N1 | C13 | 89.2° | 90.0° |
| C17 | C16 | N1 | C14 | 92.2° | 90.0° |
| C17 | C16 | H17 | H16 | 118.6° | 120.0° |
| C16 | C17 | H19 | H20 | 120.0° | 120.0° |
| C16 | C17 | H19 | H18 | 120.0° | 120.0° |
| C16 | C17 | H20 | H18 | 120.0° | 120.0° |
| N3 | C10 | C11 | C12 | 106.1° | 60.0° |
| N3 | C10 | C11 | N2 | 135.2° | 180.0° |
| C10 | N3 | C18 | H23 | 10.0° | 35.0° |
| N3 | C10 | C11 | H8 | 11.9° | 60.0° |
| C10 | C11 | C12 | N2 | 117.0° | 120.0° |
| C10 | C11 | C12 | H8 | 118.0° | 120.0° |
| C10 | C11 | C12 | C13 | 159.2° | 175.1° |
| C10 | C11 | N2 | H8 | 122.5° | 120.1° |
| C10 | C11 | N2 | C1 | 87.7° | 90.6° |
| C11 | C10 | N3 | H22 | 1.2° | 0.0° |
| C10 | C11 | C12 | H10 | 79.3° | 55.1° |
| C10 | C11 | C12 | H9 | 37.7° | 64.9° |
| C10 | C11 | N2 | H21 | 92.3° | 89.5° |
| C16 | N1 | C13 | C12 | 1.1° | 180.0° |
| C16 | N1 | C13 | C14 | 178.6° | 180.0° |
| C16 | N1 | C13 | O3 | 179.1° | 0.0° |
| C16 | N1 | C14 | C15 | 109.5° | 90.0° |
| C16 | N1 | C14 | H12 | 11.5° | 150.0° |
| C16 | N1 | C14 | H11 | 129.5° | 30.0° |
| N1 | C16 | H17 | H16 | 118.8° | 120.0° |
| N1 | C16 | C17 | H19 | 180.0° | 60.0° |
| N1 | C16 | C17 | H20 | 60.0° | 180.0° |
| N1 | C16 | C17 | H18 | 60.0° | 60.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 178.7° | 180.0° |
| C6 | C5 | C4 | C9 | 1.5° | 0.2° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.1° |
| C5 | C4 | C3 | C9 | 177.1° | 179.7° |
| C5 | C4 | C3 | C2 | 86.1° | 0.3° |
| C5 | C4 | C9 | C8 | 1.3° | 0.5° |
| C5 | C4 | C3 | H2 | 93.9° | 179.7° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C5 | C4 | C9 | H7 | 178.7° | 179.7° |
| C6 | C7 | C8 | H5 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.2° |
| C7 | C6 | C5 | H3 | 179.3° | 179.9° |
| C6 | C7 | C8 | H6 | 179.4° | 180.0° |
| C11 | C12 | C13 | H10 | 121.4° | 120.0° |
| C11 | C12 | C13 | H9 | 121.5° | 120.0° |
| C12 | C11 | N2 | H8 | 124.2° | 120.0° |
| C12 | C11 | N2 | C1 | 159.1° | 149.5° |
| C11 | C12 | C13 | N1 | 145.5° | 174.8° |
| C11 | C12 | C13 | O3 | 34.7° | 5.2° |
| C11 | C12 | H10 | H9 | 115.3° | 120.0° |
| C12 | C11 | N2 | H21 | 20.9° | 30.5° |
| C13 | C12 | C11 | N2 | 83.7° | 64.9° |
| C12 | C13 | N1 | O3 | 179.8° | 180.0° |
| C12 | C13 | N1 | C14 | 179.6° | 0.0° |
| C13 | C12 | C11 | H8 | 41.3° | 55.1° |
| C13 | C12 | H10 | H9 | 115.4° | 120.0° |
| C11 | N2 | C1 | H21 | 180.0° | 179.9° |
| C11 | N2 | C1 | C2 | 178.6° | 175.5° |
| C11 | N2 | C1 | O1 | 1.6° | 4.2° |
| N2 | C11 | C12 | H10 | 37.7° | 175.1° |
| N2 | C11 | C12 | H9 | 154.8° | 55.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 174.8° | 180.0° |
| C3 | C4 | C9 | C8 | 178.5° | 179.7° |
| C4 | C3 | C2 | H1 | 5.1° | 0.1° |
| C3 | C4 | C5 | H3 | 1.3° | 0.0° |
| C3 | C4 | C9 | H7 | 1.6° | 0.0° |
| C3 | C2 | C1 | N2 | 108.6° | 179.7° |
| C2 | C3 | C4 | C9 | 91.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | O1 | 71.7° | 0.1° |
| N2 | C1 | C2 | O1 | 179.8° | 179.7° |
| C1 | N2 | C11 | H8 | 34.9° | 29.5° |
| N2 | C1 | C2 | H1 | 71.5° | 0.3° |
| C4 | C9 | C8 | C7 | 0.4° | 0.5° |
| C4 | C9 | C8 | H7 | 180.0° | 179.8° |
| C9 | C4 | C3 | H2 | 89.0° | 0.0° |
| C9 | C4 | C5 | H3 | 178.5° | 179.8° |
| C4 | C9 | C8 | H6 | 179.7° | 179.7° |
| C7 | C8 | C9 | H6 | 179.9° | 179.8° |
| C8 | C7 | C6 | H4 | 179.7° | 180.0° |
| C7 | C8 | C9 | H7 | 179.7° | 179.7° |
| C13 | N1 | C14 | C15 | 69.2° | 90.0° |
| N1 | C13 | C12 | H10 | 24.0° | 65.3° |
| N1 | C13 | C12 | H9 | 93.0° | 54.7° |
| C13 | N1 | C14 | H12 | 169.8° | 30.0° |
| C13 | N1 | C14 | H11 | 51.8° | 150.0° |
| C13 | N1 | C16 | H17 | 31.2° | 30.0° |
| C13 | N1 | C16 | H16 | 150.4° | 150.0° |
| C14 | N1 | C13 | O3 | 0.6° | 180.0° |
| N1 | C14 | C15 | H12 | 121.0° | 119.9° |
| N1 | C14 | C15 | H11 | 121.0° | 120.0° |
| N1 | C14 | H12 | H11 | 116.8° | 120.0° |
| N1 | C14 | C15 | H14 | 180.0° | 60.0° |
| N1 | C14 | C15 | H15 | 60.0° | 60.0° |
| N1 | C14 | C15 | H13 | 60.0° | 180.0° |
| C14 | N1 | C16 | H17 | 147.4° | 150.0° |
| C14 | N1 | C16 | H16 | 28.2° | 30.0° |
| O3 | C13 | C12 | H10 | 156.2° | 114.8° |
| O3 | C13 | C12 | H9 | 86.8° | 125.2° |
| C2 | C1 | N2 | H21 | 1.3° | 4.5° |
| C1 | C2 | C3 | H2 | 5.2° | 0.0° |
| O1 | C1 | N2 | H21 | 178.4° | 175.7° |
| O1 | C1 | C2 | H1 | 108.3° | 180.0° |
| C9 | C8 | C7 | H5 | 179.5° | 179.7° |
| C15 | C14 | H12 | H11 | 116.8° | 120.0° |
| C14 | C15 | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | H14 | H13 | 120.0° | 120.0° |
| C14 | C15 | H15 | H13 | 119.9° | 120.0° |
| H22 | N3 | C18 | H23 | 170.0° | 145.0° |
| H23 | C18 | C20 | H24 | 168.2° | 175.0° |
| H23 | C18 | C20 | H25 | 72.1° | 65.0° |
| H34 | N4 | C33 | H35 | 179.9° | 120.0° |
| H34 | N4 | C33 | H36 | 61.9° | 120.0° |
| H37 | C35 | C28 | H31 | 0.9° | 0.1° |
| H31 | C28 | C27 | H30 | 0.1° | 0.2° |
| H32 | C30 | C32 | H33 | 0.2° | 0.1° |
| H33 | C32 | C36 | H38 | 0.0° | 0.1° |
| H38 | C36 | C37 | H39 | 0.1° | 0.1° |
| H26 | C22 | C24 | H28 | 1.0° | 0.0° |
| H29 | C25 | C23 | H27 | 1.0° | 0.0° |
| H8 | C11 | C12 | H10 | 162.7° | 64.9° |
| H8 | C11 | C12 | H9 | 80.2° | 175.1° |
| H8 | C11 | N2 | H21 | 145.1° | 150.4° |
| H12 | C14 | C15 | H14 | 59.0° | 59.9° |
| H12 | C14 | C15 | H15 | 179.0° | 180.0° |
| H12 | C14 | C15 | H13 | 61.0° | 60.1° |
| H11 | C14 | C15 | H14 | 59.0° | 180.0° |
| H11 | C14 | C15 | H15 | 61.0° | 60.0° |
| H11 | C14 | C15 | H13 | 179.0° | 60.0° |
| H14 | C15 | H15 | H13 | 120.0° | 120.0° |
| H17 | C16 | C17 | H19 | 59.5° | 180.0° |
| H17 | C16 | C17 | H20 | 60.4° | 60.0° |
| H17 | C16 | C17 | H18 | 179.6° | 60.0° |
| H16 | C16 | C17 | H19 | 59.6° | 60.0° |
| H16 | C16 | C17 | H20 | 179.5° | 60.0° |
| H16 | C16 | C17 | H18 | 60.5° | 180.0° |
| H19 | C17 | H20 | H18 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 174.9° | 180.0° |
| H3 | C5 | C6 | H4 | 0.7° | 0.0° |
| H4 | C6 | C7 | H5 | 0.4° | 0.1° |
| H5 | C7 | C8 | H6 | 0.6° | 0.1° |
| H6 | C8 | C9 | H7 | 0.2° | 0.1° |
