PRD_001171
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 | 1.41Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.56Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.46Å | 1.47Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.57Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | N3 | sing | 1.47Å | 1.49Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | H27 | sing | 1.01Å | 1.00Å | |
| N3 | H28 | sing | 1.01Å | 1.00Å | |
| N3 | H29 | sing | 1.01Å | 1.00Å | |
| N4 | C20 | sing | 1.46Å | 1.50Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.55Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | O4 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | N5 | sing | 1.46Å | 1.48Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | C25 | sing | 1.37Å | 1.34Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C25 | N6 | sing | 1.33Å | 1.33Å | |
| C25 | N7 | doub | 1.33Å | 1.32Å | |
| N6 | H39 | sing | 0.97Å | 1.00Å | |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| N8 | H55 | sing | 0.97Å | 1.00Å | |
| F1 | C29 | sing | 1.40Å | 1.35Å | |
| F2 | C29 | sing | 1.40Å | 1.34Å | |
| C26 | N8 | sing | 1.47Å | 1.49Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | C26 | sing | 1.53Å | 1.59Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | N9 | sing | 1.47Å | 1.48Å | |
| C28 | C30 | sing | 1.53Å | 1.55Å | |
| N9 | H44 | sing | 0.97Å | 1.00Å | |
| C29 | F3 | sing | 1.40Å | 1.32Å | |
| C30 | C27 | sing | 1.53Å | 1.57Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | C26 | sing | 1.53Å | 1.59Å | |
| C31 | C29 | sing | 1.53Å | 1.61Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C32 | N9 | sing | 1.37Å | 1.35Å | |
| C32 | N10 | sing | 1.33Å | 1.33Å | |
| N10 | H45 | sing | 0.97Å | 1.00Å | |
| N11 | C32 | doub | 1.33Å | 1.32Å | |
| N11 | H57 | sing | 0.97Å | 1.00Å | |
| O5 | C31 | sing | 1.43Å | 1.47Å | |
| H46 | N10 | sing | 0.97Å | 1.00Å | |
| H47 | N11 | sing | 0.97Å | 1.00Å | |
| H48 | C27 | sing | 1.09Å | 1.10Å | |
| H50 | C28 | sing | 1.09Å | 1.10Å | |
| H51 | C28 | sing | 1.09Å | 1.10Å | |
| H53 | C30 | sing | 1.09Å | 1.10Å | |
| H54 | O5 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| C15 | N4 | sing | 1.35Å | 1.36Å | |
| C21 | N8 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.3° | 120.0° |
| O1 | C1 | N1 | 121.8° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | C7 | 120.6° | 120.1° |
| C2 | C1 | N1 | 112.4° | 120.0° |
| C3 | C2 | C7 | 117.9° | 119.7° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C2 | C3 | H1 | 119.6° | 120.1° |
| C2 | C7 | C6 | 121.0° | 119.9° |
| C2 | C7 | H5 | 119.5° | 120.1° |
| C4 | C3 | H1 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H2 | 119.9° | 119.9° |
| C5 | C4 | H2 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.3° |
| C4 | C5 | H3 | 120.0° | 119.8° |
| C6 | C5 | H3 | 120.1° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C5 | C6 | H4 | 119.9° | 119.9° |
| C7 | C6 | H4 | 120.0° | 120.0° |
| C6 | C7 | H5 | 119.5° | 120.0° |
| C8 | N1 | H6 | 118.1° | 120.0° |
| N1 | C8 | C9 | 111.0° | 109.5° |
| N1 | C8 | C10 | 109.4° | 109.5° |
| N1 | C8 | H7 | 109.8° | 109.4° |
| C8 | N1 | C1 | 123.8° | 120.0° |
| H6 | N1 | C1 | 118.1° | 120.0° |
| C9 | C8 | C10 | 108.9° | 109.5° |
| C9 | C8 | H7 | 108.9° | 109.5° |
| C8 | C9 | O2 | 119.2° | 120.0° |
| C8 | C9 | N2 | 116.5° | 120.0° |
| C10 | C8 | H7 | 108.7° | 109.5° |
| C8 | C10 | C11 | 114.7° | 109.5° |
| C8 | C10 | H8 | 108.1° | 109.5° |
| C8 | C10 | H9 | 108.2° | 109.5° |
| O2 | C9 | N2 | 124.3° | 120.0° |
| C11 | C10 | H8 | 108.2° | 109.4° |
| C11 | C10 | H9 | 108.1° | 109.5° |
| C10 | C11 | C12 | 112.5° | 109.5° |
| C10 | C11 | H10 | 108.7° | 109.4° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C11 | C12 | H12 | 108.7° | 109.5° |
| C11 | C12 | H13 | 108.7° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| C13 | C12 | H12 | 108.6° | 109.4° |
| C13 | C12 | H13 | 108.6° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| C14 | N2 | H17 | 117.6° | 120.0° |
| N2 | C14 | C15 | 109.9° | 109.5° |
| N2 | C14 | C16 | 112.4° | 109.5° |
| N2 | C14 | H18 | 108.1° | 109.5° |
| C14 | N2 | C9 | 124.8° | 120.0° |
| H17 | N2 | C9 | 117.6° | 120.0° |
| C15 | C14 | C16 | 112.0° | 109.5° |
| C15 | C14 | H18 | 107.2° | 109.5° |
| C14 | C15 | O3 | 120.0° | 120.0° |
| C14 | C15 | N4 | 116.4° | 120.1° |
| C16 | C14 | H18 | 107.0° | 109.5° |
| C14 | C16 | C17 | 115.6° | 109.5° |
| C14 | C16 | H19 | 107.9° | 109.5° |
| C14 | C16 | H20 | 107.9° | 109.5° |
| O3 | C15 | N4 | 123.7° | 120.0° |
| C17 | C16 | H19 | 107.9° | 109.4° |
| C17 | C16 | H20 | 107.9° | 109.5° |
| C16 | C17 | C18 | 114.9° | 109.5° |
| C16 | C17 | H21 | 108.1° | 109.4° |
| C16 | C17 | H22 | 108.1° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| C18 | C17 | H21 | 108.1° | 109.5° |
| C18 | C17 | H22 | 108.1° | 109.5° |
| C17 | C18 | C19 | 114.2° | 109.5° |
| C17 | C18 | H23 | 108.3° | 109.5° |
| C17 | C18 | H24 | 108.3° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| C19 | C18 | H23 | 108.3° | 109.4° |
| C19 | C18 | H24 | 108.3° | 109.5° |
| C18 | C19 | N3 | 113.4° | 109.5° |
| C18 | C19 | H25 | 108.4° | 109.4° |
| C18 | C19 | H26 | 108.5° | 109.4° |
| H23 | C18 | H24 | 109.5° | 109.4° |
| N3 | C19 | H25 | 108.5° | 109.5° |
| N3 | C19 | H26 | 108.5° | 109.5° |
| C19 | N3 | H27 | 109.5° | 109.5° |
| C19 | N3 | H28 | 109.5° | 109.5° |
| C19 | N3 | H29 | 109.4° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H27 | N3 | H28 | 109.4° | 109.5° |
| H27 | N3 | H29 | 109.5° | 109.5° |
| H28 | N3 | H29 | 109.5° | 109.4° |
| C20 | N4 | H30 | 117.1° | 120.0° |
| N4 | C20 | C21 | 112.1° | 109.5° |
| N4 | C20 | C22 | 113.5° | 109.5° |
| N4 | C20 | H31 | 107.1° | 109.5° |
| C20 | N4 | C15 | 125.7° | 120.0° |
| H30 | N4 | C15 | 117.1° | 119.9° |
| C21 | C20 | C22 | 110.8° | 109.5° |
| C21 | C20 | H31 | 106.5° | 109.5° |
| C20 | C21 | O4 | 119.1° | 120.0° |
| C20 | C21 | N8 | 116.9° | 120.0° |
| C22 | C20 | H31 | 106.4° | 109.5° |
| C20 | C22 | C23 | 115.9° | 109.5° |
| C20 | C22 | H32 | 107.9° | 109.5° |
| C20 | C22 | H33 | 107.8° | 109.5° |
| O4 | C21 | N8 | 124.0° | 120.0° |
| C23 | C22 | H32 | 107.8° | 109.5° |
| C23 | C22 | H33 | 107.9° | 109.5° |
| C22 | C23 | C24 | 114.4° | 109.5° |
| C22 | C23 | H34 | 108.2° | 109.5° |
| C22 | C23 | H35 | 108.3° | 109.4° |
| H32 | C22 | H33 | 109.5° | 109.4° |
| C24 | C23 | H34 | 108.2° | 109.5° |
| C24 | C23 | H35 | 108.2° | 109.5° |
| C23 | C24 | N5 | 112.5° | 109.5° |
| C23 | C24 | H36 | 108.7° | 109.4° |
| C23 | C24 | H37 | 108.7° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| N5 | C24 | H36 | 108.7° | 109.5° |
| N5 | C24 | H37 | 108.7° | 109.5° |
| C24 | N5 | C25 | 125.4° | 120.0° |
| C24 | N5 | H38 | 117.3° | 120.0° |
| H36 | C24 | H37 | 109.4° | 109.4° |
| C25 | N5 | H38 | 117.3° | 120.0° |
| N5 | C25 | N6 | 121.3° | 120.0° |
| N5 | C25 | N7 | 119.3° | 120.0° |
| N6 | C25 | N7 | 119.4° | 120.0° |
| C25 | N6 | H39 | 120.0° | 120.0° |
| C25 | N6 | H40 | 120.0° | 120.0° |
| C25 | N7 | H41 | 120.0° | 120.0° |
| C25 | N7 | H42 | 120.0° | 119.9° |
| H39 | N6 | H40 | 120.1° | 120.0° |
| H41 | N7 | H42 | 120.1° | 120.0° |
| H55 | N8 | C26 | 115.8° | 119.9° |
| H55 | N8 | C21 | 115.8° | 120.0° |
| F1 | C29 | F2 | 108.2° | 109.5° |
| F1 | C29 | F3 | 107.5° | 109.5° |
| F1 | C29 | C31 | 110.9° | 109.5° |
| F2 | C29 | F3 | 106.7° | 109.4° |
| F2 | C29 | C31 | 113.1° | 109.5° |
| N8 | C26 | H43 | 105.4° | 109.4° |
| N8 | C26 | C27 | 113.4° | 109.5° |
| N8 | C26 | C31 | 114.9° | 109.5° |
| C26 | N8 | C21 | 128.4° | 120.0° |
| H43 | C26 | C27 | 104.4° | 109.5° |
| H43 | C26 | C31 | 104.4° | 109.5° |
| C26 | C27 | H49 | 107.0° | 109.5° |
| C26 | C27 | C30 | 119.0° | 109.4° |
| C27 | C26 | C31 | 112.9° | 109.5° |
| C26 | C27 | H48 | 107.1° | 109.5° |
| H49 | C27 | C30 | 107.0° | 109.5° |
| H49 | C27 | H48 | 109.5° | 109.5° |
| N9 | C28 | C30 | 112.6° | 109.5° |
| C28 | N9 | H44 | 117.2° | 120.0° |
| C28 | N9 | C32 | 125.6° | 120.0° |
| N9 | C28 | H50 | 108.7° | 109.4° |
| N9 | C28 | H51 | 108.7° | 109.4° |
| C28 | C30 | C27 | 114.2° | 109.4° |
| C28 | C30 | H52 | 108.3° | 109.5° |
| C30 | C28 | H50 | 108.7° | 109.5° |
| C30 | C28 | H51 | 108.7° | 109.5° |
| C28 | C30 | H53 | 108.3° | 109.4° |
| H44 | N9 | C32 | 117.2° | 120.0° |
| F3 | C29 | C31 | 110.3° | 109.5° |
| C27 | C30 | H52 | 108.3° | 109.5° |
| C30 | C27 | H48 | 107.0° | 109.5° |
| C27 | C30 | H53 | 108.3° | 109.5° |
| H52 | C30 | H53 | 109.5° | 109.5° |
| C26 | C31 | C29 | 111.6° | 109.5° |
| C26 | C31 | H56 | 109.5° | 109.5° |
| C26 | C31 | O5 | 106.4° | 109.5° |
| C29 | C31 | H56 | 109.3° | 109.4° |
| C29 | C31 | O5 | 108.8° | 109.5° |
| H56 | C31 | O5 | 111.2° | 109.5° |
| N9 | C32 | N10 | 121.2° | 120.0° |
| N9 | C32 | N11 | 119.5° | 120.0° |
| C32 | N10 | H45 | 120.0° | 120.0° |
| N10 | C32 | N11 | 119.3° | 120.0° |
| C32 | N10 | H46 | 120.0° | 120.0° |
| H45 | N10 | H46 | 120.1° | 120.0° |
| C32 | N11 | H57 | 120.0° | 120.0° |
| C32 | N11 | H47 | 120.0° | 120.0° |
| H57 | N11 | H47 | 120.0° | 120.0° |
| C31 | O5 | H54 | 109.5° | 114.0° |
| H50 | C28 | H51 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 154.4° | 179.7° |
| O1 | C1 | C2 | C3 | 102.6° | 0.0° |
| O1 | C1 | C2 | C7 | 70.8° | 179.7° |
| O1 | C1 | N1 | C8 | 60.7° | 0.0° |
| O1 | C1 | N1 | H6 | 119.3° | 180.0° |
| C1 | C2 | C3 | C7 | 173.6° | 179.7° |
| C1 | C2 | C3 | C4 | 173.9° | 180.0° |
| C1 | C2 | C3 | H1 | 6.1° | 0.0° |
| C1 | C2 | C7 | C6 | 173.9° | 179.7° |
| C1 | C2 | C7 | H5 | 6.1° | 0.0° |
| C2 | C1 | N1 | C8 | 145.4° | 179.7° |
| C2 | C1 | N1 | H6 | 34.5° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.6° |
| C3 | C2 | C7 | H5 | 179.7° | 179.7° |
| C3 | C2 | C1 | N1 | 51.7° | 179.7° |
| C7 | C2 | C3 | C4 | 0.3° | 0.3° |
| C7 | C2 | C3 | H1 | 179.7° | 179.7° |
| C2 | C7 | C6 | C5 | 0.1° | 0.6° |
| C2 | C7 | C6 | H5 | 180.0° | 179.7° |
| C2 | C7 | C6 | H4 | 179.9° | 179.7° |
| C7 | C2 | C1 | N1 | 134.8° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| H1 | C3 | C4 | C5 | 179.8° | 180.0° |
| H1 | C3 | C4 | H2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| H2 | C4 | C5 | C6 | 179.9° | 180.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H5 | 179.9° | 179.7° |
| H3 | C5 | C6 | C7 | 180.0° | 179.7° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
| H4 | C6 | C7 | H5 | 0.1° | 0.0° |
| C8 | N1 | H6 | C1 | 180.0° | 180.0° |
| N1 | C8 | C9 | C10 | 120.6° | 120.0° |
| N1 | C8 | C9 | H7 | 121.0° | 120.0° |
| N1 | C8 | C10 | H7 | 119.9° | 120.0° |
| N1 | C8 | C9 | O2 | 170.1° | 0.0° |
| N1 | C8 | C10 | C11 | 62.6° | 64.9° |
| N1 | C8 | C10 | H8 | 58.2° | 55.0° |
| N1 | C8 | C10 | H9 | 176.7° | 175.0° |
| N1 | C8 | C9 | N2 | 10.3° | 179.9° |
| H6 | N1 | C8 | C9 | 87.5° | 25.0° |
| H6 | N1 | C8 | C10 | 32.8° | 95.0° |
| H6 | N1 | C8 | H7 | 152.0° | 145.0° |
| C9 | C8 | C10 | H7 | 118.6° | 120.0° |
| C8 | C9 | O2 | N2 | 179.6° | 179.9° |
| C9 | C8 | C10 | C11 | 175.9° | 175.0° |
| C9 | C8 | C10 | H8 | 63.3° | 65.0° |
| C9 | C8 | C10 | H9 | 55.1° | 55.0° |
| C8 | C9 | N2 | C14 | 169.4° | 180.0° |
| C8 | C9 | N2 | H17 | 10.6° | 0.1° |
| C9 | C8 | N1 | C1 | 92.5° | 155.0° |
| C10 | C8 | C9 | O2 | 49.5° | 120.0° |
| C8 | C10 | C11 | H8 | 120.7° | 120.0° |
| C8 | C10 | C11 | H9 | 120.8° | 120.1° |
| C8 | C10 | H8 | H9 | 117.6° | 120.0° |
| C8 | C10 | C11 | C12 | 177.6° | 180.0° |
| C8 | C10 | C11 | H10 | 61.9° | 60.0° |
| C8 | C10 | C11 | H11 | 57.2° | 59.9° |
| C10 | C8 | N1 | C1 | 147.2° | 85.0° |
| C10 | C8 | C9 | N2 | 130.9° | 60.0° |
| H7 | C8 | C9 | O2 | 68.9° | 120.0° |
| H7 | C8 | C10 | C11 | 57.3° | 55.0° |
| H7 | C8 | C10 | H8 | 178.1° | 175.0° |
| H7 | C8 | C10 | H9 | 63.5° | 65.0° |
| H7 | C8 | N1 | C1 | 28.0° | 35.0° |
| H7 | C8 | C9 | N2 | 110.7° | 60.0° |
| O2 | C9 | N2 | C14 | 11.0° | 0.1° |
| O2 | C9 | N2 | H17 | 168.9° | 180.0° |
| C11 | C10 | H8 | H9 | 117.6° | 120.0° |
| C10 | C11 | C12 | H10 | 120.5° | 120.0° |
| C10 | C11 | C12 | H11 | 120.4° | 120.1° |
| C10 | C11 | H10 | H11 | 118.6° | 120.0° |
| C10 | C11 | C12 | C13 | 177.7° | 180.0° |
| C10 | C11 | C12 | H12 | 61.8° | 60.0° |
| C10 | C11 | C12 | H13 | 57.2° | 59.9° |
| H8 | C10 | C11 | C12 | 56.9° | 60.0° |
| H8 | C10 | C11 | H10 | 177.3° | 180.0° |
| H8 | C10 | C11 | H11 | 63.6° | 60.1° |
| H9 | C10 | C11 | C12 | 61.6° | 59.9° |
| H9 | C10 | C11 | H10 | 58.9° | 60.1° |
| H9 | C10 | C11 | H11 | 178.0° | 180.0° |
| C12 | C11 | H10 | H11 | 118.6° | 120.0° |
| C11 | C12 | C13 | H12 | 120.5° | 120.0° |
| C11 | C12 | C13 | H13 | 120.5° | 120.1° |
| C11 | C12 | H12 | H13 | 118.5° | 120.0° |
| C11 | C12 | C13 | H14 | 180.0° | 60.1° |
| C11 | C12 | C13 | H15 | 60.0° | 60.0° |
| C11 | C12 | C13 | H16 | 60.0° | 180.0° |
| H10 | C11 | C12 | C13 | 57.2° | 60.0° |
| H10 | C11 | C12 | H12 | 177.7° | 180.0° |
| H10 | C11 | C12 | H13 | 63.3° | 60.0° |
| H11 | C11 | C12 | C13 | 61.8° | 59.9° |
| H11 | C11 | C12 | H12 | 58.6° | 60.0° |
| H11 | C11 | C12 | H13 | 177.7° | 180.0° |
| C13 | C12 | H12 | H13 | 118.5° | 120.0° |
| C12 | C13 | H14 | H15 | 120.0° | 120.1° |
| C12 | C13 | H14 | H16 | 120.0° | 120.0° |
| C12 | C13 | H15 | H16 | 120.0° | 120.1° |
| H12 | C12 | C13 | H14 | 59.5° | 180.0° |
| H12 | C12 | C13 | H15 | 179.5° | 60.0° |
| H12 | C12 | C13 | H16 | 60.5° | 60.0° |
| H13 | C12 | C13 | H14 | 59.5° | 60.0° |
| H13 | C12 | C13 | H15 | 60.5° | 180.0° |
| H13 | C12 | C13 | H16 | 179.5° | 59.9° |
| H14 | C13 | H15 | H16 | 120.0° | 119.9° |
| C14 | N2 | H17 | C9 | 180.0° | 179.9° |
| N2 | C14 | C15 | C16 | 125.6° | 120.0° |
| N2 | C14 | C15 | H18 | 117.3° | 120.0° |
| N2 | C14 | C16 | H18 | 118.5° | 120.0° |
| N2 | C14 | C15 | O3 | 103.5° | 0.0° |
| N2 | C14 | C16 | C17 | 176.0° | 65.0° |
| N2 | C14 | C16 | H19 | 63.1° | 55.0° |
| N2 | C14 | C16 | H20 | 55.1° | 175.0° |
| N2 | C14 | C15 | N4 | 76.1° | 180.0° |
| H17 | N2 | C14 | C15 | 111.5° | 25.0° |
| H17 | N2 | C14 | C16 | 123.1° | 95.1° |
| H17 | N2 | C14 | H18 | 5.2° | 144.9° |
| C15 | C14 | C16 | H18 | 117.2° | 120.0° |
| C14 | C15 | O3 | N4 | 179.6° | 180.0° |
| C15 | C14 | C16 | C17 | 51.7° | 175.0° |
| C15 | C14 | C16 | H19 | 172.7° | 65.0° |
| C15 | C14 | C16 | H20 | 69.1° | 54.9° |
| C14 | C15 | N4 | C20 | 172.7° | 180.0° |
| C14 | C15 | N4 | H30 | 7.3° | 0.0° |
| C15 | C14 | N2 | C9 | 68.5° | 154.9° |
| C16 | C14 | C15 | O3 | 130.9° | 120.0° |
| C14 | C16 | C17 | H19 | 120.9° | 120.0° |
| C14 | C16 | C17 | H20 | 120.9° | 120.1° |
| C14 | C16 | H19 | H20 | 117.2° | 120.0° |
| C14 | C16 | C17 | C18 | 66.8° | 180.0° |
| C14 | C16 | C17 | H21 | 172.5° | 60.0° |
| C14 | C16 | C17 | H22 | 54.0° | 60.0° |
| C16 | C14 | N2 | C9 | 56.9° | 85.0° |
| C16 | C14 | C15 | N4 | 49.5° | 60.0° |
| H18 | C14 | C15 | O3 | 13.7° | 120.0° |
| H18 | C14 | C16 | C17 | 65.5° | 55.0° |
| H18 | C14 | C16 | H19 | 55.4° | 175.0° |
| H18 | C14 | C16 | H20 | 173.6° | 65.0° |
| H18 | C14 | N2 | C9 | 174.8° | 35.0° |
| H18 | C14 | C15 | N4 | 166.7° | 60.0° |
| O3 | C15 | N4 | C20 | 7.7° | 0.0° |
| O3 | C15 | N4 | H30 | 172.3° | 180.0° |
| C17 | C16 | H19 | H20 | 117.2° | 120.0° |
| C16 | C17 | C18 | H21 | 120.8° | 120.0° |
| C16 | C17 | C18 | H22 | 120.8° | 120.0° |
| C16 | C17 | H21 | H22 | 117.6° | 119.9° |
| C16 | C17 | C18 | C19 | 78.0° | NaN° |
| C16 | C17 | C18 | H23 | 161.3° | 60.0° |
| C16 | C17 | C18 | H24 | 42.7° | 60.0° |
| H19 | C16 | C17 | C18 | 54.2° | 60.0° |
| H19 | C16 | C17 | H21 | 66.6° | 180.0° |
| H19 | C16 | C17 | H22 | 175.0° | 60.0° |
| H20 | C16 | C17 | C18 | 172.3° | 59.9° |
| H20 | C16 | C17 | H21 | 51.6° | 60.1° |
| H20 | C16 | C17 | H22 | 66.9° | 179.9° |
| C18 | C17 | H21 | H22 | 117.5° | 120.0° |
| C17 | C18 | C19 | H23 | 120.7° | 120.0° |
| C17 | C18 | C19 | H24 | 120.7° | 120.1° |
| C17 | C18 | H23 | H24 | 117.8° | 120.0° |
| C17 | C18 | C19 | N3 | 62.5° | 180.0° |
| C17 | C18 | C19 | H25 | 58.1° | 60.0° |
| C17 | C18 | C19 | H26 | 176.9° | 60.0° |
| H21 | C17 | C18 | C19 | 42.8° | 60.0° |
| H21 | C17 | C18 | H23 | 77.9° | 180.0° |
| H21 | C17 | C18 | H24 | 163.5° | 60.0° |
| H22 | C17 | C18 | C19 | 161.2° | 60.0° |
| H22 | C17 | C18 | H23 | 40.5° | 60.0° |
| H22 | C17 | C18 | H24 | 78.1° | 179.9° |
| C19 | C18 | H23 | H24 | 117.9° | 120.0° |
| C18 | C19 | N3 | H25 | 120.6° | 120.0° |
| C18 | C19 | N3 | H26 | 120.6° | 120.0° |
| C18 | C19 | H25 | H26 | 118.2° | 119.9° |
| C18 | C19 | N3 | H27 | 180.0° | 60.0° |
| C18 | C19 | N3 | H28 | 60.0° | 60.0° |
| C18 | C19 | N3 | H29 | 60.0° | 180.0° |
| H23 | C18 | C19 | N3 | 176.8° | 60.0° |
| H23 | C18 | C19 | H25 | 62.6° | 180.0° |
| H23 | C18 | C19 | H26 | 56.2° | 60.0° |
| H24 | C18 | C19 | N3 | 58.2° | 60.0° |
| H24 | C18 | C19 | H25 | 178.8° | 60.1° |
| H24 | C18 | C19 | H26 | 62.4° | 179.9° |
| N3 | C19 | H25 | H26 | 118.2° | 120.0° |
| C19 | N3 | H27 | H28 | 120.0° | 120.0° |
| C19 | N3 | H27 | H29 | 120.0° | 120.0° |
| C19 | N3 | H28 | H29 | 120.0° | 120.0° |
| H25 | C19 | N3 | H27 | 59.5° | 180.0° |
| H25 | C19 | N3 | H28 | 179.4° | 60.0° |
| H25 | C19 | N3 | H29 | 60.6° | 60.0° |
| H26 | C19 | N3 | H27 | 59.4° | 60.0° |
| H26 | C19 | N3 | H28 | 60.6° | 180.0° |
| H26 | C19 | N3 | H29 | 179.4° | 60.1° |
| H27 | N3 | H28 | H29 | 120.0° | 120.0° |
| C20 | N4 | H30 | C15 | 180.0° | 180.0° |
| N4 | C20 | C21 | C22 | 127.9° | 120.0° |
| N4 | C20 | C21 | H31 | 116.8° | 120.0° |
| N4 | C20 | C22 | H31 | 117.5° | 120.0° |
| N4 | C20 | C21 | O4 | 151.5° | 0.0° |
| N4 | C20 | C22 | C23 | 66.7° | 65.0° |
| N4 | C20 | C22 | H32 | 54.2° | 55.1° |
| N4 | C20 | C22 | H33 | 172.4° | 175.0° |
| N4 | C20 | C21 | N8 | 30.3° | 180.0° |
| H30 | N4 | C20 | C21 | 106.5° | 25.0° |
| H30 | N4 | C20 | C22 | 127.1° | 95.0° |
| H30 | N4 | C20 | H31 | 10.0° | 145.0° |
| C21 | C20 | C22 | H31 | 115.4° | 120.0° |
| C20 | C21 | O4 | N8 | 178.1° | 180.0° |
| C21 | C20 | C22 | C23 | 166.2° | 175.0° |
| C21 | C20 | C22 | H32 | 72.9° | 64.9° |
| C21 | C20 | C22 | H33 | 45.3° | 55.0° |
| C20 | C21 | N8 | H55 | 5.5° | 0.1° |
| C20 | C21 | N8 | C26 | 174.5° | 180.0° |
| C21 | C20 | N4 | C15 | 73.5° | 155.0° |
| C22 | C20 | C21 | O4 | 80.6° | 120.0° |
| C20 | C22 | C23 | H32 | 120.9° | 120.1° |
| C20 | C22 | C23 | H33 | 120.9° | 120.0° |
| C20 | C22 | H32 | H33 | 117.1° | 120.0° |
| C20 | C22 | C23 | C24 | 71.4° | 180.0° |
| C20 | C22 | C23 | H34 | 49.3° | 60.0° |
| C20 | C22 | C23 | H35 | 167.9° | 60.0° |
| C22 | C20 | N4 | C15 | 52.9° | 85.0° |
| C22 | C20 | C21 | N8 | 97.6° | 60.0° |
| H31 | C20 | C21 | O4 | 34.6° | 120.0° |
| H31 | C20 | C22 | C23 | 50.8° | 55.0° |
| H31 | C20 | C22 | H32 | 171.7° | 175.1° |
| H31 | C20 | C22 | H33 | 70.1° | 65.0° |
| H31 | C20 | N4 | C15 | 170.0° | 35.0° |
| H31 | C20 | C21 | N8 | 147.1° | 60.0° |
| O4 | C21 | N8 | H55 | 172.6° | 179.9° |
| O4 | C21 | N8 | C26 | 7.3° | 0.0° |
| C23 | C22 | H32 | H33 | 117.1° | 119.9° |
| C22 | C23 | C24 | H34 | 120.7° | 120.0° |
| C22 | C23 | C24 | H35 | 120.7° | 119.9° |
| C22 | C23 | H34 | H35 | 117.8° | 119.9° |
| C22 | C23 | C24 | N5 | 74.5° | 180.0° |
| C22 | C23 | C24 | H36 | 165.0° | 60.0° |
| C22 | C23 | C24 | H37 | 45.9° | 60.0° |
| H32 | C22 | C23 | C24 | 167.7° | 59.9° |
| H32 | C22 | C23 | H34 | 71.6° | 180.0° |
| H32 | C22 | C23 | H35 | 47.0° | 60.1° |
| H33 | C22 | C23 | C24 | 49.5° | 60.0° |
| H33 | C22 | C23 | H34 | 170.3° | 60.1° |
| H33 | C22 | C23 | H35 | 71.2° | 180.0° |
| C24 | C23 | H34 | H35 | 117.8° | 120.0° |
| C23 | C24 | N5 | H36 | 120.5° | 120.0° |
| C23 | C24 | N5 | H37 | 120.5° | 120.0° |
| C23 | C24 | H36 | H37 | 118.6° | 120.0° |
| C23 | C24 | N5 | C25 | 117.2° | 180.0° |
| C23 | C24 | N5 | H38 | 62.7° | 0.1° |
| H34 | C23 | C24 | N5 | 46.2° | 60.0° |
| H34 | C23 | C24 | H36 | 74.3° | 180.0° |
| H34 | C23 | C24 | H37 | 166.7° | 60.0° |
| H35 | C23 | C24 | N5 | 164.7° | 60.0° |
| H35 | C23 | C24 | H36 | 44.3° | 60.0° |
| H35 | C23 | C24 | H37 | 74.8° | 179.9° |
| N5 | C24 | H36 | H37 | 118.6° | 120.0° |
| C24 | N5 | C25 | H38 | 180.0° | 179.9° |
| C24 | N5 | C25 | N6 | 0.5° | 0.1° |
| C24 | N5 | C25 | N7 | 177.9° | 180.0° |
| H36 | C24 | N5 | C25 | 3.2° | 60.1° |
| H36 | C24 | N5 | H38 | 176.8° | 120.0° |
| H37 | C24 | N5 | C25 | 122.3° | 59.9° |
| H37 | C24 | N5 | H38 | 57.7° | 120.0° |
| N5 | C25 | N6 | N7 | 178.4° | 179.9° |
| N5 | C25 | N6 | H39 | 178.4° | 0.1° |
| N5 | C25 | N6 | H40 | 1.6° | 180.0° |
| N5 | C25 | N7 | H41 | 178.5° | 0.0° |
| N5 | C25 | N7 | H42 | 1.5° | 180.0° |
| H38 | N5 | C25 | N6 | 179.5° | 180.0° |
| H38 | N5 | C25 | N7 | 2.1° | 0.1° |
| C25 | N6 | H39 | H40 | 180.0° | 179.9° |
| N6 | C25 | N7 | H41 | 0.0° | 179.9° |
| N6 | C25 | N7 | H42 | 180.0° | 0.0° |
| N7 | C25 | N6 | H39 | 0.0° | 180.0° |
| N7 | C25 | N6 | H40 | 180.0° | 0.0° |
| C25 | N7 | H41 | H42 | 180.0° | 180.0° |
| H55 | N8 | C26 | C21 | 180.0° | 179.9° |
| H55 | N8 | C26 | H43 | 5.1° | 145.0° |
| H55 | N8 | C26 | C27 | 108.6° | 24.9° |
| H55 | N8 | C26 | C31 | 119.4° | 95.1° |
| F1 | C29 | F2 | F3 | 115.4° | 120.0° |
| F1 | C29 | F2 | C31 | 123.2° | 120.0° |
| F1 | C29 | F3 | C31 | 121.0° | 120.0° |
| F1 | C29 | C31 | C26 | 43.5° | 60.0° |
| F1 | C29 | C31 | H56 | 164.8° | 180.0° |
| F1 | C29 | C31 | O5 | 73.6° | 60.0° |
| F2 | C29 | F3 | C31 | 123.2° | 120.0° |
| F2 | C29 | C31 | C26 | 78.1° | 60.0° |
| F2 | C29 | C31 | H56 | 43.1° | 60.0° |
| F2 | C29 | C31 | O5 | 164.7° | 180.0° |
| N8 | C26 | H43 | C27 | 119.7° | 120.1° |
| N8 | C26 | H43 | C31 | 121.5° | 119.9° |
| N8 | C26 | C27 | C31 | 133.0° | 120.0° |
| N8 | C26 | C27 | H49 | 177.4° | 175.0° |
| N8 | C26 | C27 | C30 | 61.2° | 65.0° |
| N8 | C26 | C31 | C29 | 49.6° | 59.9° |
| N8 | C26 | C31 | H56 | 71.5° | 60.0° |
| N8 | C26 | C31 | O5 | 168.2° | 179.9° |
| N8 | C26 | C27 | H48 | 60.2° | 55.0° |
| H43 | C26 | C27 | C31 | 112.8° | 120.0° |
| H43 | C26 | C27 | H49 | 63.2° | 65.0° |
| H43 | C26 | C27 | C30 | 175.4° | 55.0° |
| H43 | C26 | C31 | C29 | 65.4° | 60.0° |
| H43 | C26 | C31 | H56 | 173.5° | 180.0° |
| H43 | C26 | C31 | O5 | 53.2° | 60.0° |
| H43 | C26 | C27 | H48 | 54.1° | 175.0° |
| H43 | C26 | N8 | C21 | 174.9° | 34.9° |
| C26 | C27 | H49 | C30 | 128.6° | 120.0° |
| C26 | C27 | H49 | H48 | 115.7° | 120.0° |
| C26 | C27 | C30 | C28 | 104.1° | 180.0° |
| C26 | C27 | C30 | H48 | 121.4° | 120.0° |
| C26 | C27 | C30 | H52 | 135.2° | 60.0° |
| C27 | C26 | C31 | C29 | 178.2° | 180.0° |
| C27 | C26 | C31 | H56 | 60.7° | 60.0° |
| C27 | C26 | C31 | O5 | 59.6° | 60.0° |
| C26 | C27 | C30 | H53 | 16.5° | 60.0° |
| C27 | C26 | N8 | C21 | 71.5° | 155.0° |
| H49 | C27 | C30 | C28 | 134.5° | 60.0° |
| H49 | C27 | C30 | H48 | 117.3° | 120.0° |
| H49 | C27 | C30 | H52 | 13.9° | 60.0° |
| H49 | C27 | C26 | C31 | 49.6° | 55.0° |
| H49 | C27 | C30 | H53 | 104.8° | 180.0° |
| N9 | C28 | C30 | H50 | 120.5° | 120.0° |
| N9 | C28 | C30 | H51 | 120.5° | 120.0° |
| C28 | N9 | H44 | C32 | 180.0° | 180.0° |
| N9 | C28 | C30 | C27 | 72.3° | 180.0° |
| N9 | C28 | C30 | H52 | 48.3° | 60.0° |
| C28 | N9 | C32 | N10 | 1.0° | 0.0° |
| C28 | N9 | C32 | N11 | 179.6° | 180.0° |
| N9 | C28 | H50 | H51 | 118.6° | 119.9° |
| N9 | C28 | C30 | H53 | 167.0° | 60.0° |
| C30 | C28 | N9 | H44 | 84.4° | 0.0° |
| C28 | C30 | C27 | H52 | 120.7° | 120.0° |
| C28 | C30 | C27 | H53 | 120.7° | 120.0° |
| C28 | C30 | H52 | H53 | 117.8° | 120.0° |
| C30 | C28 | N9 | C32 | 95.6° | 180.0° |
| C28 | C30 | C27 | H48 | 17.3° | 60.0° |
| C30 | C28 | H50 | H51 | 118.6° | 120.1° |
| H44 | N9 | C32 | N10 | 179.0° | 180.0° |
| H44 | N9 | C32 | N11 | 0.3° | 0.0° |
| H44 | N9 | C28 | H50 | 155.1° | 120.0° |
| H44 | N9 | C28 | H51 | 36.1° | 120.1° |
| F3 | C29 | C31 | C26 | 162.5° | 180.0° |
| F3 | C29 | C31 | H56 | 76.3° | 60.0° |
| F3 | C29 | C31 | O5 | 45.3° | 60.0° |
| C27 | C30 | H52 | H53 | 117.9° | 120.0° |
| C30 | C27 | C26 | C31 | 71.8° | 175.0° |
| C27 | C30 | C28 | H50 | 167.2° | 60.0° |
| C27 | C30 | C28 | H51 | 48.1° | 60.0° |
| H52 | C30 | C27 | H48 | 103.4° | NaN° |
| H52 | C30 | C28 | H50 | 72.1° | 60.0° |
| H52 | C30 | C28 | H51 | 168.8° | 180.0° |
| C26 | C31 | C29 | H56 | 121.2° | 120.0° |
| C26 | C31 | C29 | O5 | 117.2° | 120.0° |
| C26 | C31 | H56 | O5 | 117.3° | 120.0° |
| C31 | C26 | C27 | H48 | 166.9° | 65.0° |
| C26 | C31 | O5 | H54 | 180.0° | 60.0° |
| C31 | C26 | N8 | C21 | 60.5° | 85.0° |
| C29 | C31 | H56 | O5 | 120.2° | 120.0° |
| C29 | C31 | O5 | H54 | 59.6° | 180.0° |
| H56 | C31 | O5 | H54 | 60.8° | 60.0° |
| N9 | C32 | N10 | N11 | 179.3° | 180.0° |
| N9 | C32 | N10 | H45 | 179.3° | 0.0° |
| N9 | C32 | N11 | H57 | 179.3° | 180.0° |
| N9 | C32 | N10 | H46 | 0.7° | 180.0° |
| N9 | C32 | N11 | H47 | 0.7° | 0.0° |
| C32 | N9 | C28 | H50 | 24.8° | 60.0° |
| C32 | N9 | C28 | H51 | 143.9° | 59.9° |
| C32 | N10 | H45 | H46 | 180.0° | 180.0° |
| N10 | C32 | N11 | H57 | 0.0° | 0.0° |
| N10 | C32 | N11 | H47 | 180.0° | 180.0° |
| H45 | N10 | C32 | N11 | 0.0° | 180.0° |
| C32 | N11 | H57 | H47 | 180.0° | 180.0° |
| N11 | C32 | N10 | H46 | 180.0° | 0.0° |
| H48 | C27 | C30 | H53 | 137.9° | 59.9° |
| H50 | C28 | C30 | H53 | 46.5° | 180.0° |
| H51 | C28 | C30 | H53 | 72.5° | 60.0° |
