PRD_001023
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.54Å | |
| C2 | C3 | doub | 1.34Å | 1.41Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.48Å | 1.52Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | O2 | doub | 1.22Å | 1.20Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | C11 | sing | 1.48Å | 1.52Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.33Å | 1.40Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| O3 | C15 | doub | 1.21Å | 1.22Å | |
| N1 | C14 | sing | 1.48Å | 1.46Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | C16 | sing | 1.48Å | 1.46Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C16 | C18 | sing | 1.53Å | 1.55Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C24 | sing | 1.53Å | 1.52Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| N3 | C26 | sing | 1.46Å | 1.48Å | |
| O5 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C30 | sing | 1.35Å | 1.45Å | |
| N5 | C32 | doub | 1.32Å | 1.36Å | Aromatic |
| N5 | C31 | sing | 1.33Å | 1.35Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.48Å | 1.52Å | |
| C30 | O6 | doub | 1.22Å | 1.22Å | |
| C31 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C34 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| C32 | H38 | sing | 1.08Å | 1.08Å | |
| C33 | H39 | sing | 1.08Å | 1.08Å | |
| C34 | H40 | sing | 1.08Å | 1.08Å | |
| N7 | C35 | sing | 1.48Å | 1.49Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.52Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | O7 | doub | 1.21Å | 1.21Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H43 | sing | 1.09Å | 1.10Å | |
| C37 | H44 | sing | 1.09Å | 1.10Å | |
| C38 | N8 | sing | 1.48Å | 1.45Å | |
| C38 | H45 | sing | 1.09Å | 1.10Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| N9 | H49 | sing | 0.97Å | 1.00Å | |
| C1 | N7 | sing | 1.37Å | 1.46Å | |
| C4 | N1 | sing | 1.36Å | 1.45Å | |
| C15 | N2 | sing | 1.37Å | 1.46Å | |
| C17 | N3 | sing | 1.36Å | 1.46Å | |
| C25 | N8 | sing | 1.37Å | 1.45Å | |
| C36 | N9 | sing | 1.35Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.0° | 120.7° |
| O1 | C1 | N7 | 121.0° | 120.8° |
| C1 | C2 | C3 | 122.9° | 120.0° |
| C1 | C2 | H1 | 118.5° | 120.0° |
| C2 | C1 | N7 | 119.0° | 118.5° |
| C3 | C2 | H1 | 118.6° | 119.9° |
| C2 | C3 | C4 | 122.3° | 120.0° |
| C2 | C3 | H2 | 118.9° | 119.9° |
| C4 | C3 | H2 | 118.8° | 120.1° |
| C3 | C4 | O2 | 120.1° | 120.4° |
| C3 | C4 | N1 | 122.4° | 119.1° |
| O2 | C4 | N1 | 117.5° | 120.5° |
| C6 | C5 | H3 | 120.0° | 119.8° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C5 | C6 | H4 | 120.0° | 119.9° |
| C6 | C5 | C10 | 120.0° | 120.3° |
| H3 | C5 | C10 | 120.0° | 119.9° |
| C7 | C6 | H4 | 120.1° | 120.0° |
| C6 | C7 | H5 | 120.0° | 120.1° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| H5 | C7 | C8 | 120.0° | 120.1° |
| C11 | C8 | C7 | 120.2° | 120.1° |
| C11 | C8 | C9 | 119.9° | 120.2° |
| C8 | C11 | C12 | 120.2° | 120.0° |
| C8 | C11 | H12 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.9° | 119.7° |
| C8 | C9 | H6 | 120.0° | 120.1° |
| C8 | C9 | C10 | 120.0° | 119.8° |
| H6 | C9 | C10 | 120.0° | 120.1° |
| C9 | C10 | C5 | 120.1° | 120.2° |
| C9 | C10 | H7 | 120.0° | 119.8° |
| C5 | C10 | H7 | 120.0° | 120.0° |
| C11 | C12 | C13 | 118.7° | 120.0° |
| C12 | C11 | H12 | 119.9° | 119.9° |
| C11 | C12 | H13 | 120.6° | 119.9° |
| C12 | C13 | C14 | 109.9° | 109.5° |
| C12 | C13 | H8 | 109.4° | 109.5° |
| C12 | C13 | H9 | 109.4° | 109.5° |
| C13 | C12 | H13 | 120.6° | 120.0° |
| C14 | C13 | H8 | 109.3° | 109.5° |
| C14 | C13 | H9 | 109.3° | 109.4° |
| C13 | C14 | H10 | 108.8° | 109.5° |
| C13 | C14 | C15 | 113.6° | 109.5° |
| C13 | C14 | N1 | 108.9° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H10 | C14 | C15 | 108.8° | 109.6° |
| H10 | C14 | N1 | 109.7° | 109.5° |
| C14 | C15 | O3 | 121.6° | 120.8° |
| C15 | C14 | N1 | 107.0° | 109.1° |
| C14 | C15 | N2 | 116.9° | 118.5° |
| O3 | C15 | N2 | 121.5° | 120.7° |
| C14 | N1 | H11 | 117.5° | 121.8° |
| C14 | N1 | C4 | 124.9° | 116.4° |
| H11 | N1 | C4 | 117.6° | 121.8° |
| C16 | N2 | H14 | 118.1° | 122.6° |
| N2 | C16 | C17 | 104.6° | 108.5° |
| N2 | C16 | C18 | 113.5° | 109.6° |
| N2 | C16 | H15 | 109.6° | 109.6° |
| C16 | N2 | C15 | 123.8° | 114.8° |
| H14 | N2 | C15 | 118.1° | 122.5° |
| C17 | C16 | C18 | 112.1° | 109.6° |
| C17 | C16 | H15 | 108.4° | 109.6° |
| C16 | C17 | O4 | 121.5° | 120.5° |
| C16 | C17 | N3 | 116.5° | 119.0° |
| C18 | C16 | H15 | 108.5° | 109.8° |
| C16 | C18 | C19 | 110.6° | 109.4° |
| C16 | C18 | H16 | 109.2° | 109.5° |
| C16 | C18 | H17 | 109.2° | 109.5° |
| O4 | C17 | N3 | 121.9° | 120.5° |
| C19 | C18 | H16 | 109.1° | 109.5° |
| C19 | C18 | H17 | 109.2° | 109.4° |
| C18 | C19 | C20 | 114.0° | 109.4° |
| C18 | C19 | C24 | 109.7° | 109.5° |
| C18 | C19 | H18 | 107.9° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| C20 | C19 | C24 | 108.8° | 109.5° |
| C20 | C19 | H18 | 108.1° | 109.5° |
| C19 | C20 | C21 | 114.3° | 109.4° |
| C19 | C20 | H19 | 108.2° | 109.5° |
| C19 | C20 | H20 | 108.2° | 109.5° |
| C24 | C19 | H18 | 108.1° | 109.5° |
| C19 | C24 | C23 | 113.8° | 109.5° |
| C19 | C24 | H27 | 108.4° | 109.6° |
| C19 | C24 | H28 | 108.4° | 109.5° |
| C21 | C20 | H19 | 108.2° | 109.4° |
| C21 | C20 | H20 | 108.2° | 109.5° |
| C20 | C21 | C22 | 112.0° | 109.5° |
| C20 | C21 | H21 | 108.8° | 109.5° |
| C20 | C21 | H22 | 108.8° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| C22 | C21 | H21 | 108.8° | 109.5° |
| C22 | C21 | H22 | 108.8° | 109.4° |
| C21 | C22 | C23 | 111.9° | 109.4° |
| C21 | C22 | H23 | 108.9° | 109.5° |
| C21 | C22 | H24 | 108.9° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.5° |
| C23 | C22 | H23 | 108.8° | 109.4° |
| C23 | C22 | H24 | 108.9° | 109.5° |
| C22 | C23 | C24 | 112.0° | 109.4° |
| C22 | C23 | H25 | 108.8° | 109.5° |
| C22 | C23 | H26 | 108.8° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.5° |
| C24 | C23 | H25 | 108.8° | 109.5° |
| C24 | C23 | H26 | 108.8° | 109.4° |
| C23 | C24 | H27 | 108.4° | 109.5° |
| C23 | C24 | H28 | 108.4° | 109.4° |
| H25 | C23 | H26 | 109.5° | 109.5° |
| H27 | C24 | H28 | 109.5° | 109.4° |
| N3 | C26 | C25 | 112.7° | 108.9° |
| N3 | C26 | C27 | 107.2° | 109.5° |
| N3 | C26 | H29 | 109.1° | 109.6° |
| C26 | N3 | H30 | 118.0° | 121.6° |
| C26 | N3 | C17 | 124.1° | 116.6° |
| O5 | C25 | C26 | 120.1° | 120.7° |
| O5 | C25 | N8 | 119.4° | 120.6° |
| C25 | C26 | C27 | 110.9° | 109.6° |
| C25 | C26 | H29 | 108.5° | 109.6° |
| C26 | C25 | N8 | 120.5° | 118.7° |
| C26 | C27 | C28 | 109.3° | 109.4° |
| C27 | C26 | H29 | 108.4° | 109.6° |
| C26 | C27 | H31 | 109.5° | 109.5° |
| C26 | C27 | H32 | 109.5° | 109.5° |
| C27 | C28 | C29 | 111.3° | 109.4° |
| C28 | C27 | H31 | 109.5° | 109.5° |
| C28 | C27 | H32 | 109.5° | 109.5° |
| C27 | C28 | H33 | 109.0° | 109.5° |
| C27 | C28 | H34 | 109.0° | 109.5° |
| C28 | C29 | N4 | 111.4° | 109.5° |
| C29 | C28 | H33 | 109.0° | 109.4° |
| C29 | C28 | H34 | 109.0° | 109.5° |
| C28 | C29 | H35 | 109.0° | 109.5° |
| C28 | C29 | H36 | 109.0° | 109.4° |
| C29 | N4 | C30 | 120.0° | 120.0° |
| N4 | C29 | H35 | 109.0° | 109.5° |
| N4 | C29 | H36 | 109.0° | 109.5° |
| C29 | N4 | H37 | 120.0° | 120.0° |
| N4 | C30 | C31 | 120.6° | 120.0° |
| N4 | C30 | O6 | 120.3° | 120.0° |
| C30 | N4 | H37 | 120.0° | 120.0° |
| C32 | N5 | C31 | 119.8° | 120.0° |
| N5 | C32 | C33 | 119.9° | 120.1° |
| N5 | C32 | H38 | 120.0° | 120.0° |
| N5 | C31 | C30 | 120.0° | 120.1° |
| N5 | C31 | C34 | 120.3° | 119.8° |
| C32 | C33 | N6 | 120.3° | 120.2° |
| C33 | C32 | H38 | 120.1° | 120.0° |
| C32 | C33 | H39 | 119.8° | 119.9° |
| C31 | C30 | O6 | 119.0° | 120.0° |
| C30 | C31 | C34 | 119.7° | 120.1° |
| C31 | C34 | N6 | 120.1° | 119.9° |
| C31 | C34 | H40 | 120.0° | 120.1° |
| C33 | N6 | C34 | 119.6° | 120.1° |
| N6 | C33 | H39 | 119.9° | 119.9° |
| N6 | C34 | H40 | 120.0° | 120.0° |
| H30 | N3 | C17 | 118.0° | 121.9° |
| H31 | C27 | H32 | 109.5° | 109.4° |
| H33 | C28 | H34 | 109.5° | 109.5° |
| H35 | C29 | H36 | 109.5° | 109.5° |
| C35 | N7 | H41 | 117.7° | 122.6° |
| N7 | C35 | C36 | 112.8° | 109.6° |
| N7 | C35 | C37 | 111.9° | 108.6° |
| N7 | C35 | H42 | 106.5° | 109.6° |
| C35 | N7 | C1 | 124.6° | 114.9° |
| H41 | N7 | C1 | 117.7° | 122.5° |
| C36 | C35 | C37 | 112.8° | 109.6° |
| C36 | C35 | H42 | 106.1° | 109.6° |
| C35 | C36 | O7 | 120.6° | 120.0° |
| C35 | C36 | N9 | 119.9° | 120.0° |
| C37 | C35 | H42 | 106.1° | 109.8° |
| C35 | C37 | C38 | 113.7° | 109.6° |
| C35 | C37 | H43 | 108.4° | 109.5° |
| C35 | C37 | H44 | 108.4° | 109.4° |
| O7 | C36 | N9 | 119.6° | 120.0° |
| C38 | C37 | H43 | 108.4° | 109.5° |
| C38 | C37 | H44 | 108.4° | 109.4° |
| C37 | C38 | N8 | 105.5° | 108.5° |
| C37 | C38 | H45 | 110.4° | 109.7° |
| C37 | C38 | H46 | 110.4° | 109.6° |
| H43 | C37 | H44 | 109.5° | 109.5° |
| N8 | C38 | H45 | 110.5° | 109.7° |
| N8 | C38 | H46 | 110.5° | 109.6° |
| C38 | N8 | H47 | 120.5° | 122.6° |
| C38 | N8 | C25 | 118.9° | 114.8° |
| H45 | C38 | H46 | 109.5° | 109.8° |
| H47 | N8 | C25 | 120.5° | 122.6° |
| H48 | N9 | H49 | 120.0° | 120.0° |
| H48 | N9 | C36 | 120.0° | 120.0° |
| H49 | N9 | C36 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N7 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 38.2° | 0.1° |
| O1 | C1 | C2 | H1 | 141.9° | 180.0° |
| O1 | C1 | N7 | C35 | 0.5° | 1.5° |
| O1 | C1 | N7 | H41 | 179.4° | 178.5° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.3° |
| C1 | C2 | C3 | H2 | 179.1° | 179.7° |
| C2 | C1 | N7 | C35 | 179.5° | 178.2° |
| C2 | C1 | N7 | H41 | 0.5° | 1.8° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | O2 | 40.3° | 2.0° |
| C3 | C2 | C1 | N7 | 141.9° | 179.8° |
| C2 | C3 | C4 | N1 | 140.7° | 177.9° |
| H1 | C2 | C3 | C4 | 179.2° | 179.5° |
| H1 | C2 | C3 | H2 | 0.9° | 0.4° |
| H1 | C2 | C1 | N7 | 38.1° | 0.3° |
| C3 | C4 | O2 | N1 | 179.1° | 179.9° |
| C3 | C4 | N1 | C14 | 0.8° | 177.3° |
| C3 | C4 | N1 | H11 | 179.2° | 2.7° |
| H2 | C3 | C4 | O2 | 139.7° | 177.9° |
| H2 | C3 | C4 | N1 | 39.3° | 2.2° |
| O2 | C4 | N1 | C14 | 179.9° | 2.8° |
| O2 | C4 | N1 | H11 | 0.1° | 177.2° |
| C6 | C5 | H3 | C10 | 180.0° | 179.8° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C6 | C5 | C10 | H7 | 180.0° | 180.0° |
| H3 | C5 | C6 | C7 | 180.0° | 180.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.1° |
| H3 | C5 | C10 | C9 | 180.0° | 179.7° |
| H3 | C5 | C10 | H7 | 0.0° | 0.2° |
| C6 | C7 | H5 | C8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | C6 | C5 | C10 | 0.0° | 0.2° |
| H4 | C6 | C7 | H5 | 0.0° | 0.1° |
| H4 | C6 | C7 | C8 | 180.0° | 180.0° |
| H4 | C6 | C5 | C10 | 179.9° | 179.7° |
| H5 | C7 | C8 | C11 | 0.1° | 0.0° |
| H5 | C7 | C8 | C9 | 180.0° | 180.0° |
| C11 | C8 | C7 | C9 | 180.0° | 180.0° |
| C11 | C8 | C9 | H6 | 0.0° | 0.1° |
| C11 | C8 | C9 | C10 | 179.9° | 179.8° |
| C8 | C11 | C12 | H12 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 123.7° | 180.0° |
| C8 | C11 | C12 | H13 | 56.3° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.2° |
| C7 | C8 | C11 | C12 | 87.7° | 180.0° |
| C7 | C8 | C11 | H12 | 92.3° | 0.0° |
| C8 | C9 | H6 | C10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.0° | 0.5° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C9 | C8 | C11 | C12 | 92.3° | 0.0° |
| C9 | C8 | C11 | H12 | 87.7° | 180.0° |
| H6 | C9 | C10 | C5 | 180.0° | 179.7° |
| H6 | C9 | C10 | H7 | 0.0° | 0.2° |
| C9 | C10 | C5 | H7 | 180.0° | 179.5° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 175.5° | 125.0° |
| C11 | C12 | C13 | H8 | 64.5° | 115.0° |
| C11 | C12 | C13 | H9 | 55.4° | 5.0° |
| C12 | C13 | C14 | H8 | 120.1° | 120.0° |
| C12 | C13 | C14 | H9 | 120.1° | 120.0° |
| C12 | C13 | H8 | H9 | 119.8° | 120.0° |
| C12 | C13 | C14 | H10 | 25.2° | 55.0° |
| C12 | C13 | C14 | C15 | 96.1° | 175.2° |
| C12 | C13 | C14 | N1 | 144.8° | 65.1° |
| C13 | C12 | C11 | H12 | 56.3° | 0.0° |
| C14 | C13 | H8 | H9 | 119.8° | 119.9° |
| C13 | C14 | H10 | C15 | 124.2° | 120.2° |
| C13 | C14 | H10 | N1 | 119.1° | 120.1° |
| C13 | C14 | C15 | N1 | 120.2° | 119.9° |
| C13 | C14 | C15 | O3 | 84.4° | 126.2° |
| C13 | C14 | N1 | H11 | 81.9° | 115.9° |
| C14 | C13 | C12 | H13 | 4.6° | 55.0° |
| C13 | C14 | N1 | C4 | 98.2° | 64.1° |
| C13 | C14 | C15 | N2 | 95.5° | 53.9° |
| H8 | C13 | C14 | H10 | 145.3° | 65.0° |
| H8 | C13 | C14 | C15 | 23.9° | 55.2° |
| H8 | C13 | C14 | N1 | 95.2° | 174.8° |
| H8 | C13 | C12 | H13 | 115.5° | 65.0° |
| H9 | C13 | C14 | H10 | 94.9° | 175.1° |
| H9 | C13 | C14 | C15 | 143.8° | 64.8° |
| H9 | C13 | C14 | N1 | 24.7° | 54.9° |
| H9 | C13 | C12 | H13 | 124.6° | 175.0° |
| H10 | C14 | C15 | N1 | 118.5° | 119.9° |
| H10 | C14 | C15 | O3 | 37.0° | 113.7° |
| H10 | C14 | N1 | H11 | 159.1° | 4.2° |
| H10 | C14 | N1 | C4 | 20.9° | 175.8° |
| H10 | C14 | C15 | N2 | 143.1° | 66.3° |
| C14 | C15 | O3 | N2 | 179.9° | 179.9° |
| C15 | C14 | N1 | H11 | 41.3° | 124.2° |
| C14 | C15 | N2 | C16 | 178.8° | 179.6° |
| C14 | C15 | N2 | H14 | 1.2° | 0.4° |
| C15 | C14 | N1 | C4 | 138.7° | 55.8° |
| O3 | C15 | C14 | N1 | 155.4° | 6.3° |
| O3 | C15 | N2 | C16 | 1.3° | 0.5° |
| O3 | C15 | N2 | H14 | 178.7° | 179.6° |
| C14 | N1 | H11 | C4 | 180.0° | 180.0° |
| N1 | C14 | C15 | N2 | 24.7° | 173.8° |
| H12 | C11 | C12 | H13 | 123.7° | 180.0° |
| C16 | N2 | H14 | C15 | 180.0° | 180.0° |
| N2 | C16 | C17 | C18 | 123.4° | 119.7° |
| N2 | C16 | C17 | H15 | 116.9° | 119.7° |
| N2 | C16 | C18 | H15 | 122.0° | 120.5° |
| N2 | C16 | C17 | O4 | 171.6° | 5.7° |
| N2 | C16 | C18 | C19 | 107.3° | 65.0° |
| N2 | C16 | C18 | H16 | 12.8° | 55.0° |
| N2 | C16 | C18 | H17 | 132.5° | 175.1° |
| N2 | C16 | C17 | N3 | 9.3° | 174.3° |
| H14 | N2 | C16 | C17 | 78.7° | 97.8° |
| H14 | N2 | C16 | C18 | 43.8° | 22.0° |
| H14 | N2 | C16 | H15 | 165.2° | 142.5° |
| C17 | C16 | C18 | H15 | 119.7° | 120.5° |
| C16 | C17 | O4 | N3 | 179.1° | 180.0° |
| C17 | C16 | C18 | C19 | 134.4° | 176.0° |
| C17 | C16 | C18 | H16 | 105.5° | 64.0° |
| C17 | C16 | C18 | H17 | 14.2° | 56.1° |
| C16 | C17 | N3 | C26 | 179.3° | 179.9° |
| C16 | C17 | N3 | H30 | 0.7° | 0.3° |
| C17 | C16 | N2 | C15 | 101.3° | 82.2° |
| C18 | C16 | C17 | O4 | 65.0° | 114.0° |
| C16 | C18 | C19 | H16 | 120.2° | 120.0° |
| C16 | C18 | C19 | H17 | 120.2° | 119.9° |
| C16 | C18 | H16 | H17 | 119.5° | 120.0° |
| C16 | C18 | C19 | C20 | 45.9° | 175.0° |
| C16 | C18 | C19 | C24 | 168.3° | 65.0° |
| C16 | C18 | C19 | H18 | 74.2° | 55.1° |
| C18 | C16 | N2 | C15 | 136.2° | 158.1° |
| C18 | C16 | C17 | N3 | 114.2° | 66.0° |
| H15 | C16 | C17 | O4 | 54.8° | 125.4° |
| H15 | C16 | C18 | C19 | 14.7° | 55.5° |
| H15 | C16 | C18 | H16 | 134.8° | 175.5° |
| H15 | C16 | C18 | H17 | 105.5° | 64.5° |
| H15 | C16 | N2 | C15 | 14.8° | 37.5° |
| H15 | C16 | C17 | N3 | 126.1° | 54.6° |
| O4 | C17 | N3 | C26 | 0.2° | 0.1° |
| O4 | C17 | N3 | H30 | 179.8° | 179.7° |
| C19 | C18 | H16 | H17 | 119.4° | 120.0° |
| C18 | C19 | C20 | C24 | 122.8° | 120.0° |
| C18 | C19 | C20 | H18 | 120.0° | 120.0° |
| C18 | C19 | C24 | H18 | 117.5° | 120.0° |
| C18 | C19 | C20 | C21 | 174.4° | 179.9° |
| C18 | C19 | C20 | H19 | 64.9° | 60.0° |
| C18 | C19 | C20 | H20 | 53.7° | 60.0° |
| C18 | C19 | C24 | C23 | 177.4° | 180.0° |
| C18 | C19 | C24 | H27 | 56.8° | 60.0° |
| C18 | C19 | C24 | H28 | 61.9° | 60.1° |
| H16 | C18 | C19 | C20 | 74.3° | 55.0° |
| H16 | C18 | C19 | C24 | 48.1° | 175.0° |
| H16 | C18 | C19 | H18 | 165.6° | 64.9° |
| H17 | C18 | C19 | C20 | 166.1° | 65.0° |
| H17 | C18 | C19 | C24 | 71.6° | 54.9° |
| H17 | C18 | C19 | H18 | 46.0° | 175.0° |
| C20 | C19 | C24 | H18 | 117.2° | 120.0° |
| C19 | C20 | C21 | H19 | 120.7° | 119.9° |
| C19 | C20 | C21 | H20 | 120.7° | 120.0° |
| C19 | C20 | H19 | H20 | 117.8° | 120.1° |
| C19 | C20 | C21 | C22 | 53.2° | 60.1° |
| C19 | C20 | C21 | H21 | 67.2° | 60.0° |
| C19 | C20 | C21 | H22 | 173.6° | 180.0° |
| C20 | C19 | C24 | C23 | 52.0° | 60.1° |
| C20 | C19 | C24 | H27 | 68.6° | 60.0° |
| C20 | C19 | C24 | H28 | 172.7° | 180.0° |
| C24 | C19 | C20 | C21 | 51.6° | 60.1° |
| C24 | C19 | C20 | H19 | 172.3° | 180.0° |
| C24 | C19 | C20 | H20 | 69.2° | 60.0° |
| C19 | C24 | C23 | C22 | 54.2° | 60.0° |
| C19 | C24 | C23 | H27 | 120.6° | 120.1° |
| C19 | C24 | C23 | H28 | 120.7° | 120.0° |
| C19 | C24 | C23 | H25 | 66.2° | 60.0° |
| C19 | C24 | C23 | H26 | 174.6° | 180.0° |
| C19 | C24 | H27 | H28 | 118.0° | 120.1° |
| H18 | C19 | C20 | C21 | 65.6° | 60.0° |
| H18 | C19 | C20 | H19 | 55.1° | 59.9° |
| H18 | C19 | C20 | H20 | 173.7° | 180.0° |
| H18 | C19 | C24 | C23 | 65.1° | 59.9° |
| H18 | C19 | C24 | H27 | 174.2° | 180.0° |
| H18 | C19 | C24 | H28 | 55.5° | 60.0° |
| C21 | C20 | H19 | H20 | 117.8° | 120.0° |
| C20 | C21 | C22 | H21 | 120.4° | 120.1° |
| C20 | C21 | C22 | H22 | 120.4° | 119.9° |
| C20 | C21 | H21 | H22 | 118.8° | 120.0° |
| C20 | C21 | C22 | C23 | 52.4° | 60.1° |
| C20 | C21 | C22 | H23 | 172.8° | 180.0° |
| C20 | C21 | C22 | H24 | 68.0° | 60.0° |
| H19 | C20 | C21 | C22 | 173.9° | 180.0° |
| H19 | C20 | C21 | H21 | 53.5° | 59.9° |
| H19 | C20 | C21 | H22 | 65.7° | 60.1° |
| H20 | C20 | C21 | C22 | 67.5° | 60.0° |
| H20 | C20 | C21 | H21 | 172.1° | 180.0° |
| H20 | C20 | C21 | H22 | 52.9° | 60.0° |
| C22 | C21 | H21 | H22 | 118.9° | 120.0° |
| C21 | C22 | C23 | H23 | 120.4° | 120.0° |
| C21 | C22 | C23 | H24 | 120.4° | 120.0° |
| C21 | C22 | H23 | H24 | 118.9° | 120.0° |
| C21 | C22 | C23 | C24 | 53.1° | 60.0° |
| C21 | C22 | C23 | H25 | 67.2° | 60.0° |
| C21 | C22 | C23 | H26 | 173.5° | 180.0° |
| H21 | C21 | C22 | C23 | 67.9° | 60.0° |
| H21 | C21 | C22 | H23 | 52.4° | 59.9° |
| H21 | C21 | C22 | H24 | 171.7° | 180.0° |
| H22 | C21 | C22 | C23 | 172.8° | 180.0° |
| H22 | C21 | C22 | H23 | 66.8° | 60.0° |
| H22 | C21 | C22 | H24 | 52.4° | 60.0° |
| C23 | C22 | H23 | H24 | 118.9° | 120.0° |
| C22 | C23 | C24 | H25 | 120.4° | 120.0° |
| C22 | C23 | C24 | H26 | 120.4° | 120.0° |
| C22 | C23 | H25 | H26 | 118.8° | 120.0° |
| C22 | C23 | C24 | H27 | 66.4° | 60.1° |
| C22 | C23 | C24 | H28 | 174.9° | 180.0° |
| H23 | C22 | C23 | C24 | 173.5° | 180.0° |
| H23 | C22 | C23 | H25 | 53.1° | 60.0° |
| H23 | C22 | C23 | H26 | 66.1° | 60.1° |
| H24 | C22 | C23 | C24 | 67.2° | 60.0° |
| H24 | C22 | C23 | H25 | 172.4° | NaN° |
| H24 | C22 | C23 | H26 | 53.2° | 59.9° |
| C24 | C23 | H25 | H26 | 118.9° | 120.0° |
| C23 | C24 | H27 | H28 | 118.0° | 119.9° |
| H25 | C23 | C24 | H27 | 173.2° | 179.9° |
| H25 | C23 | C24 | H28 | 54.5° | 60.0° |
| H26 | C23 | C24 | H27 | 54.0° | 59.9° |
| H26 | C23 | C24 | H28 | 64.8° | 60.0° |
| N3 | C26 | C25 | O5 | 8.3° | 29.4° |
| N3 | C26 | C25 | C27 | 120.2° | 119.8° |
| N3 | C26 | C25 | H29 | 120.9° | 119.9° |
| N3 | C26 | C27 | H29 | 117.7° | 120.3° |
| N3 | C26 | C27 | C28 | 11.8° | 57.9° |
| C26 | N3 | H30 | C17 | 180.0° | 179.8° |
| N3 | C26 | C27 | H31 | 108.2° | 62.2° |
| N3 | C26 | C27 | H32 | 131.8° | 177.9° |
| N3 | C26 | C25 | N8 | 171.1° | 150.7° |
| O5 | C25 | C26 | N8 | 179.4° | 179.9° |
| O5 | C25 | C26 | C27 | 128.5° | 149.2° |
| O5 | C25 | C26 | H29 | 112.6° | 90.5° |
| O5 | C25 | N8 | C38 | 0.6° | 0.8° |
| O5 | C25 | N8 | H47 | 179.4° | 179.3° |
| C25 | C26 | C27 | H29 | 119.0° | 120.3° |
| C25 | C26 | C27 | C28 | 135.2° | 177.3° |
| C25 | C26 | N3 | H30 | 41.0° | 103.4° |
| C25 | C26 | C27 | H31 | 15.2° | 57.3° |
| C25 | C26 | C27 | H32 | 104.8° | 62.7° |
| C26 | C25 | N8 | C38 | 178.8° | 179.3° |
| C26 | C25 | N8 | H47 | 1.1° | 0.6° |
| C25 | C26 | N3 | C17 | 139.0° | 76.4° |
| C26 | C27 | C28 | H31 | 120.0° | 120.0° |
| C26 | C27 | C28 | H32 | 120.0° | 120.0° |
| C26 | C27 | C28 | C29 | 154.0° | 180.0° |
| C27 | C26 | N3 | H30 | 81.2° | 136.8° |
| C26 | C27 | H31 | H32 | 120.1° | 120.0° |
| C26 | C27 | C28 | H33 | 85.7° | 60.0° |
| C26 | C27 | C28 | H34 | 33.7° | 60.1° |
| C27 | C26 | N3 | C17 | 98.8° | 43.4° |
| C27 | C26 | C25 | N8 | 50.9° | 30.9° |
| C27 | C28 | C29 | H33 | 120.3° | 120.0° |
| C27 | C28 | C29 | H34 | 120.3° | 119.9° |
| C27 | C28 | C29 | N4 | 49.8° | 180.0° |
| C28 | C27 | C26 | H29 | 105.8° | 62.4° |
| C28 | C27 | H31 | H32 | 120.1° | 120.0° |
| C27 | C28 | H33 | H34 | 119.2° | 120.0° |
| C27 | C28 | C29 | H35 | 170.1° | 60.0° |
| C27 | C28 | C29 | H36 | 70.5° | 60.0° |
| C28 | C29 | N4 | H35 | 120.3° | 120.0° |
| C28 | C29 | N4 | H36 | 120.3° | 120.0° |
| C28 | C29 | N4 | C30 | 132.2° | 180.0° |
| C29 | C28 | C27 | H31 | 34.0° | 60.0° |
| C29 | C28 | C27 | H32 | 86.0° | 60.0° |
| C29 | C28 | H33 | H34 | 119.1° | 120.0° |
| C28 | C29 | H35 | H36 | 119.1° | 120.0° |
| C28 | C29 | N4 | H37 | 47.8° | 0.0° |
| C29 | N4 | C30 | H37 | 180.0° | 180.0° |
| C29 | N4 | C30 | C31 | 179.1° | 180.0° |
| C29 | N4 | C30 | O6 | 0.5° | 0.0° |
| N4 | C29 | C28 | H33 | 70.5° | 60.0° |
| N4 | C29 | C28 | H34 | 170.1° | 60.0° |
| N4 | C29 | H35 | H36 | 119.1° | 120.0° |
| N4 | C30 | C31 | N5 | 32.4° | 0.2° |
| N4 | C30 | C31 | O6 | 179.6° | 180.0° |
| N4 | C30 | C31 | C34 | 148.5° | 180.0° |
| C30 | N4 | C29 | H35 | 11.9° | 60.0° |
| C30 | N4 | C29 | H36 | 107.5° | 60.0° |
| N5 | C32 | C33 | H38 | 180.0° | 179.9° |
| C32 | N5 | C31 | C30 | 179.5° | 180.0° |
| C32 | N5 | C31 | C34 | 0.4° | 0.2° |
| N5 | C32 | C33 | N6 | 0.0° | 0.1° |
| N5 | C32 | C33 | H39 | 180.0° | 179.9° |
| C31 | N5 | C32 | C33 | 0.3° | 0.1° |
| N5 | C31 | C30 | C34 | 179.1° | 179.7° |
| N5 | C31 | C30 | O6 | 147.2° | 179.7° |
| N5 | C31 | C34 | N6 | 0.3° | 0.5° |
| C31 | N5 | C32 | H38 | 179.8° | 180.0° |
| N5 | C31 | C34 | H40 | 179.7° | 179.7° |
| C32 | C33 | N6 | H39 | 180.0° | 180.0° |
| C32 | C33 | N6 | C34 | 0.1° | 0.2° |
| C30 | C31 | C34 | N6 | 179.4° | 179.7° |
| C31 | C30 | N4 | H37 | 0.9° | 0.1° |
| C30 | C31 | C34 | H40 | 0.6° | 0.0° |
| O6 | C30 | C31 | C34 | 31.8° | 0.0° |
| O6 | C30 | N4 | H37 | 179.5° | 180.0° |
| C31 | C34 | N6 | C33 | 0.0° | 0.5° |
| C31 | C34 | N6 | H40 | 180.0° | 179.8° |
| N6 | C33 | C32 | H38 | 180.0° | 180.0° |
| C33 | N6 | C34 | H40 | 180.0° | 179.7° |
| C34 | N6 | C33 | H39 | 179.9° | 179.8° |
| H29 | C26 | N3 | H30 | 161.6° | 16.5° |
| H29 | C26 | C27 | H31 | 134.2° | 177.6° |
| H29 | C26 | C27 | H32 | 14.2° | 57.6° |
| H29 | C26 | N3 | C17 | 18.4° | 163.7° |
| H29 | C26 | C25 | N8 | 68.0° | 89.3° |
| H31 | C27 | C28 | H33 | 154.3° | 179.9° |
| H31 | C27 | C28 | H34 | 86.3° | 60.0° |
| H32 | C27 | C28 | H33 | 34.3° | 60.0° |
| H32 | C27 | C28 | H34 | 153.7° | 179.9° |
| H33 | C28 | C29 | H35 | 49.8° | 180.0° |
| H33 | C28 | C29 | H36 | 169.2° | 60.0° |
| H34 | C28 | C29 | H35 | 69.6° | 60.0° |
| H34 | C28 | C29 | H36 | 49.8° | 179.9° |
| H35 | C29 | N4 | H37 | 168.1° | 120.0° |
| H36 | C29 | N4 | H37 | 72.5° | 119.9° |
| H38 | C32 | C33 | H39 | 0.0° | 0.0° |
| C35 | N7 | H41 | C1 | 180.0° | 180.0° |
| N7 | C35 | C36 | C37 | 128.0° | 119.1° |
| N7 | C35 | C36 | H42 | 116.2° | 120.3° |
| N7 | C35 | C37 | H42 | 115.7° | 119.8° |
| N7 | C35 | C36 | O7 | 109.4° | 20.0° |
| N7 | C35 | C37 | C38 | 78.4° | 161.7° |
| N7 | C35 | C37 | H43 | 42.2° | 41.6° |
| N7 | C35 | C37 | H44 | 161.0° | 78.3° |
| N7 | C35 | C36 | N9 | 71.0° | 160.0° |
| H41 | N7 | C35 | C36 | 112.4° | 98.0° |
| H41 | N7 | C35 | C37 | 119.0° | 142.3° |
| H41 | N7 | C35 | H42 | 3.6° | 22.4° |
| C36 | C35 | C37 | H42 | 115.7° | 120.5° |
| C35 | C36 | O7 | N9 | 179.6° | 179.9° |
| C36 | C35 | C37 | C38 | 153.1° | 78.6° |
| C36 | C35 | C37 | H43 | 86.3° | 161.4° |
| C36 | C35 | C37 | H44 | 32.4° | 41.4° |
| C35 | C36 | N9 | H48 | 179.6° | 0.0° |
| C35 | C36 | N9 | H49 | 0.4° | 180.0° |
| C36 | C35 | N7 | C1 | 67.6° | 82.0° |
| C37 | C35 | C36 | O7 | 18.6° | 99.1° |
| C35 | C37 | C38 | H43 | 120.6° | 120.1° |
| C35 | C37 | C38 | H44 | 120.6° | 120.0° |
| C35 | C37 | H43 | H44 | 118.1° | 119.9° |
| C35 | C37 | C38 | N8 | 156.6° | 139.2° |
| C35 | C37 | C38 | H45 | 84.0° | 19.4° |
| C35 | C37 | C38 | H46 | 37.3° | 101.2° |
| C37 | C35 | N7 | C1 | 61.0° | 37.7° |
| C37 | C35 | C36 | N9 | 161.0° | 80.9° |
| H42 | C35 | C36 | O7 | 134.3° | 140.3° |
| H42 | C35 | C37 | C38 | 37.3° | 41.9° |
| H42 | C35 | C37 | H43 | 157.9° | 78.2° |
| H42 | C35 | C37 | H44 | 83.3° | 161.9° |
| H42 | C35 | N7 | C1 | 176.4° | 157.6° |
| H42 | C35 | C36 | N9 | 45.2° | 39.6° |
| O7 | C36 | N9 | H48 | 0.0° | 180.0° |
| O7 | C36 | N9 | H49 | 180.0° | 0.1° |
| C38 | C37 | H43 | H44 | 118.1° | 119.9° |
| C37 | C38 | N8 | H45 | 119.3° | 119.8° |
| C37 | C38 | N8 | H46 | 119.3° | 119.7° |
| C37 | C38 | H45 | H46 | 121.8° | 120.5° |
| C37 | C38 | N8 | H47 | 91.0° | 115.0° |
| C37 | C38 | N8 | C25 | 89.0° | 64.9° |
| H43 | C37 | C38 | N8 | 36.0° | 100.7° |
| H43 | C37 | C38 | H45 | 155.4° | 139.5° |
| H43 | C37 | C38 | H46 | 83.3° | 18.9° |
| H44 | C37 | C38 | N8 | 82.7° | 19.2° |
| H44 | C37 | C38 | H45 | 36.6° | 100.6° |
| H44 | C37 | C38 | H46 | 157.9° | 138.9° |
| N8 | C38 | H45 | H46 | 121.9° | 120.5° |
| C38 | N8 | H47 | C25 | 180.0° | 179.9° |
| H45 | C38 | N8 | H47 | 28.4° | 4.8° |
| H45 | C38 | N8 | C25 | 151.6° | 175.3° |
| H46 | C38 | N8 | H47 | 149.7° | 125.3° |
| H46 | C38 | N8 | C25 | 30.3° | 54.7° |
| H48 | N9 | H49 | C36 | 180.0° | 179.9° |
