PRD_002307
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.45Å | |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.19Å | |
| C3 | C4 | sing | 1.54Å | 1.48Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O2 | sing | 1.43Å | 1.39Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| N2 | C6 | sing | 1.45Å | 1.46Å | |
| N2 | H8 | sing | 1.00Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.52Å | 1.52Å | |
| C6 | H9 | sing | 1.10Å | 1.10Å | |
| C7 | O3 | doub | 1.22Å | 1.18Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | C9 | sing | 1.47Å | 1.43Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.50Å | 1.50Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H14 | sing | 1.10Å | 1.10Å | |
| C10 | O4 | doub | 1.22Å | 1.18Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.46Å | 1.41Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.36Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| O5 | C23 | doub | 1.21Å | 1.18Å | |
| O6 | C20 | sing | 1.43Å | 1.40Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | N5 | sing | 1.47Å | 1.44Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | O7 | sing | 1.43Å | 1.40Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| O6 | H26 | sing | 0.97Å | 0.95Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| O7 | H32 | sing | 0.97Å | 0.95Å | |
| N6 | C26 | sing | 1.47Å | 1.45Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | C28 | sing | 1.53Å | 1.50Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | O8 | doub | 1.21Å | 1.18Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| N7 | C29 | sing | 1.46Å | 1.45Å | |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C32 | sing | 1.51Å | 1.51Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | O9 | sing | 1.43Å | 1.39Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| O9 | H44 | sing | 0.97Å | 0.95Å | |
| C32 | O10 | doub | 1.21Å | 1.18Å | |
| N8 | C33 | sing | 1.46Å | 1.45Å | |
| N8 | H45 | sing | 0.98Å | 1.00Å | |
| C33 | C34 | sing | 1.50Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C33 | H46 | sing | 1.10Å | 1.10Å | |
| C34 | O11 | doub | 1.21Å | 1.18Å | |
| C35 | S1 | sing | 1.81Å | 1.82Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| N1 | C34 | sing | 1.35Å | 1.45Å | |
| C2 | N2 | sing | 1.34Å | 1.46Å | |
| C7 | N3 | sing | 1.35Å | 1.45Å | |
| C10 | N5 | sing | 1.34Å | 1.44Å | |
| C13 | S1 | sing | 1.76Å | 1.82Å | |
| C23 | N6 | sing | 1.35Å | 1.45Å | |
| C27 | N7 | sing | 1.35Å | 1.46Å | |
| C32 | N8 | sing | 1.34Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 105.4° | 109.0° |
| N1 | C1 | C2 | 105.2° | 109.5° |
| N1 | C1 | C3 | 108.8° | 108.2° |
| N1 | C1 | H1 | 111.3° | 110.3° |
| C1 | N1 | C34 | 124.6° | 125.3° |
| N1 | C5 | C4 | 101.3° | 107.5° |
| N1 | C5 | H5 | 111.5° | 110.0° |
| N1 | C5 | H6 | 111.5° | 109.8° |
| C5 | N1 | C34 | 130.0° | 125.7° |
| C2 | C1 | C3 | 110.5° | 109.1° |
| C2 | C1 | H1 | 110.3° | 109.6° |
| C1 | C2 | O1 | 117.1° | 117.2° |
| C1 | C2 | N2 | 118.9° | 117.9° |
| C3 | C1 | H1 | 110.7° | 110.2° |
| C1 | C3 | C4 | 104.1° | 106.1° |
| C1 | C3 | H2 | 110.8° | 110.2° |
| C1 | C3 | H3 | 110.8° | 110.3° |
| O1 | C2 | N2 | 124.0° | 124.8° |
| C4 | C3 | H2 | 110.8° | 110.1° |
| C4 | C3 | H3 | 110.8° | 110.3° |
| C3 | C4 | C5 | 102.9° | 104.6° |
| C3 | C4 | O2 | 110.6° | 110.2° |
| C3 | C4 | H4 | 111.1° | 110.5° |
| H2 | C3 | H3 | 109.5° | 109.8° |
| C5 | C4 | O2 | 109.0° | 110.5° |
| C5 | C4 | H4 | 110.3° | 110.2° |
| C4 | C5 | H5 | 111.5° | 109.9° |
| C4 | C5 | H6 | 111.5° | 109.5° |
| O2 | C4 | H4 | 112.5° | 110.7° |
| C4 | O2 | H7 | 109.5° | 114.0° |
| H5 | C5 | H6 | 109.4° | 110.1° |
| C6 | N2 | H8 | 117.8° | 116.0° |
| N2 | C6 | C7 | 108.5° | 111.0° |
| N2 | C6 | C8 | 113.4° | 113.9° |
| N2 | C6 | H9 | 109.7° | 108.1° |
| C6 | N2 | C2 | 124.5° | 128.6° |
| H8 | N2 | C2 | 117.8° | 115.4° |
| C7 | C6 | C8 | 107.4° | 109.0° |
| C7 | C6 | H9 | 108.9° | 107.1° |
| C6 | C7 | O3 | 119.7° | 118.5° |
| C6 | C7 | N3 | 118.8° | 121.9° |
| C8 | C6 | H9 | 108.9° | 107.5° |
| C6 | C8 | H10 | 109.5° | 109.4° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| O3 | C7 | N3 | 121.5° | 119.5° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| C9 | N3 | H13 | 118.9° | 120.0° |
| N3 | C9 | C10 | 100.6° | 110.3° |
| N3 | C9 | C11 | 109.7° | 109.5° |
| N3 | C9 | H14 | 113.2° | 108.8° |
| C9 | N3 | C7 | 122.2° | 119.3° |
| H13 | N3 | C7 | 118.9° | 120.7° |
| C10 | C9 | C11 | 108.6° | 110.6° |
| C10 | C9 | H14 | 112.0° | 108.8° |
| C9 | C10 | O4 | 117.8° | 119.2° |
| C9 | C10 | N5 | 122.3° | 121.4° |
| C11 | C9 | H14 | 112.0° | 108.8° |
| C9 | C11 | C12 | 112.8° | 108.9° |
| C9 | C11 | H15 | 108.6° | 110.0° |
| C9 | C11 | H16 | 108.6° | 109.8° |
| O4 | C10 | N5 | 119.8° | 119.5° |
| C12 | C11 | H15 | 108.6° | 109.1° |
| C12 | C11 | H16 | 108.6° | 109.5° |
| C11 | C12 | C13 | 128.4° | 126.8° |
| C11 | C12 | C14 | 124.5° | 126.1° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| C13 | C12 | C14 | 107.1° | 107.0° |
| C12 | C13 | N4 | 107.5° | 109.6° |
| C12 | C13 | S1 | 126.7° | 125.2° |
| C12 | C14 | C15 | 107.1° | 106.2° |
| C12 | C14 | C16 | 131.1° | 133.9° |
| C13 | N4 | C15 | 110.6° | 109.9° |
| C13 | N4 | H17 | 124.7° | 125.3° |
| N4 | C13 | S1 | 125.8° | 125.2° |
| C15 | C14 | C16 | 121.8° | 119.8° |
| C14 | C15 | N4 | 107.6° | 107.2° |
| C14 | C15 | C17 | 118.3° | 119.4° |
| C14 | C16 | C18 | 119.7° | 119.8° |
| C14 | C16 | H18 | 120.2° | 120.1° |
| C15 | N4 | H17 | 124.7° | 124.7° |
| N4 | C15 | C17 | 134.1° | 133.4° |
| C15 | C17 | C19 | 120.1° | 119.8° |
| C15 | C17 | H19 | 119.9° | 120.2° |
| C18 | C16 | H18 | 120.1° | 120.2° |
| C16 | C18 | C19 | 119.6° | 120.6° |
| C16 | C18 | H20 | 120.2° | 119.6° |
| C19 | C17 | H19 | 120.0° | 120.0° |
| C17 | C19 | C18 | 120.5° | 120.6° |
| C17 | C19 | H21 | 119.8° | 119.6° |
| C19 | C18 | H20 | 120.2° | 119.8° |
| C18 | C19 | H21 | 119.7° | 119.8° |
| O5 | C23 | C22 | 119.0° | 119.5° |
| O5 | C23 | N6 | 119.6° | 119.5° |
| O6 | C20 | C21 | 110.1° | 109.5° |
| O6 | C20 | C24 | 107.6° | 109.5° |
| O6 | C20 | C25 | 108.3° | 109.5° |
| C20 | O6 | H26 | 109.5° | 114.0° |
| C23 | C22 | N5 | 108.0° | 109.6° |
| C23 | C22 | C21 | 113.6° | 109.9° |
| C23 | C22 | H24 | 108.9° | 109.0° |
| C22 | C23 | N6 | 121.4° | 120.9° |
| N5 | C22 | C21 | 107.1° | 109.8° |
| N5 | C22 | H24 | 110.1° | 108.9° |
| C22 | N5 | H25 | 121.5° | 119.1° |
| C22 | N5 | C10 | 117.0° | 120.4° |
| C22 | C21 | C20 | 115.3° | 109.5° |
| C22 | C21 | H22 | 108.0° | 109.5° |
| C22 | C21 | H23 | 108.0° | 109.4° |
| C21 | C22 | H24 | 109.0° | 109.6° |
| C21 | C20 | C24 | 111.4° | 109.5° |
| C21 | C20 | C25 | 108.6° | 109.4° |
| C20 | C21 | H22 | 108.0° | 109.4° |
| C20 | C21 | H23 | 108.0° | 109.5° |
| C24 | C20 | C25 | 110.9° | 109.5° |
| C20 | C24 | O7 | 111.0° | 109.5° |
| C20 | C24 | H27 | 109.1° | 109.4° |
| C20 | C24 | H28 | 109.1° | 109.4° |
| C20 | C25 | H29 | 109.5° | 109.5° |
| C20 | C25 | H30 | 109.5° | 109.5° |
| C20 | C25 | H31 | 109.5° | 109.5° |
| O7 | C24 | H27 | 109.1° | 109.5° |
| O7 | C24 | H28 | 109.1° | 109.5° |
| C24 | O7 | H32 | 109.5° | 114.0° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| H25 | N5 | C10 | 121.5° | 120.5° |
| H27 | C24 | H28 | 109.4° | 109.5° |
| H29 | C25 | H30 | 109.5° | 109.5° |
| H29 | C25 | H31 | 109.4° | 109.5° |
| H30 | C25 | H31 | 109.5° | 109.4° |
| C26 | N6 | H33 | 120.5° | 119.4° |
| N6 | C26 | C27 | 113.0° | 108.8° |
| N6 | C26 | C28 | 107.9° | 109.5° |
| N6 | C26 | H34 | 110.1° | 110.2° |
| C26 | N6 | C23 | 119.0° | 119.6° |
| H33 | N6 | C23 | 120.5° | 121.0° |
| C27 | C26 | C28 | 107.1° | 109.2° |
| C27 | C26 | H34 | 109.2° | 109.4° |
| C26 | C27 | O8 | 117.7° | 119.9° |
| C26 | C27 | N7 | 122.4° | 119.2° |
| C28 | C26 | H34 | 109.4° | 109.7° |
| C26 | C28 | H35 | 109.5° | 109.4° |
| C26 | C28 | H36 | 109.4° | 109.4° |
| C26 | C28 | H37 | 109.5° | 109.5° |
| O8 | C27 | N7 | 119.8° | 120.8° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| H35 | C28 | H37 | 109.5° | 109.6° |
| H36 | C28 | H37 | 109.5° | 109.5° |
| C29 | N7 | H38 | 120.9° | 119.3° |
| N7 | C29 | C30 | 112.6° | 109.5° |
| N7 | C29 | C32 | 106.4° | 108.9° |
| N7 | C29 | H39 | 109.7° | 110.3° |
| C29 | N7 | C27 | 118.3° | 121.7° |
| H38 | N7 | C27 | 120.9° | 118.9° |
| C30 | C29 | C32 | 110.5° | 108.9° |
| C30 | C29 | H39 | 108.7° | 109.8° |
| C29 | C30 | C31 | 109.9° | 109.4° |
| C29 | C30 | O9 | 108.6° | 109.5° |
| C29 | C30 | H40 | 108.9° | 109.5° |
| C32 | C29 | H39 | 108.8° | 109.5° |
| C29 | C32 | O10 | 118.3° | 118.0° |
| C29 | C32 | N8 | 119.6° | 120.1° |
| C31 | C30 | O9 | 109.9° | 109.5° |
| C31 | C30 | H40 | 108.8° | 109.5° |
| C30 | C31 | H41 | 109.5° | 109.5° |
| C30 | C31 | H42 | 109.4° | 109.5° |
| C30 | C31 | H43 | 109.5° | 109.4° |
| O9 | C30 | H40 | 110.7° | 109.5° |
| C30 | O9 | H44 | 109.5° | 114.0° |
| H41 | C31 | H42 | 109.5° | 109.5° |
| H41 | C31 | H43 | 109.4° | 109.5° |
| H42 | C31 | H43 | 109.5° | 109.5° |
| O10 | C32 | N8 | 122.1° | 121.9° |
| C33 | N8 | H45 | 118.6° | 118.4° |
| N8 | C33 | C34 | 106.4° | 112.4° |
| N8 | C33 | C35 | 115.0° | 110.3° |
| N8 | C33 | H46 | 109.3° | 108.2° |
| C33 | N8 | C32 | 122.9° | 123.4° |
| H45 | N8 | C32 | 118.6° | 118.2° |
| C34 | C33 | C35 | 109.4° | 109.7° |
| C34 | C33 | H46 | 108.2° | 108.4° |
| C33 | C34 | O11 | 121.8° | 121.0° |
| C33 | C34 | N1 | 122.2° | 120.3° |
| C35 | C33 | H46 | 108.3° | 107.8° |
| C33 | C35 | S1 | 110.7° | 110.1° |
| C33 | C35 | H47 | 109.2° | 109.2° |
| C33 | C35 | H48 | 109.2° | 109.3° |
| O11 | C34 | N1 | 116.0° | 118.7° |
| S1 | C35 | H47 | 109.2° | 109.4° |
| S1 | C35 | H48 | 109.2° | 109.2° |
| C35 | S1 | C13 | 109.9° | 103.4° |
| H47 | C35 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | C34 | 179.9° | 179.4° |
| N1 | C1 | C2 | C3 | 117.2° | 118.2° |
| N1 | C1 | C2 | H1 | 120.1° | 121.0° |
| N1 | C1 | C3 | H1 | 122.6° | 120.6° |
| N1 | C1 | C2 | O1 | 34.2° | 70.1° |
| N1 | C1 | C3 | C4 | 8.3° | 3.1° |
| N1 | C1 | C3 | H2 | 110.8° | 122.2° |
| N1 | C1 | C3 | H3 | 127.5° | 116.4° |
| C1 | N1 | C5 | C4 | 36.5° | 20.4° |
| C1 | N1 | C5 | H5 | 155.2° | 99.2° |
| C1 | N1 | C5 | H6 | 82.2° | 139.5° |
| C1 | N1 | C34 | C33 | 179.6° | 175.2° |
| C1 | N1 | C34 | O11 | 0.5° | 6.0° |
| N1 | C1 | C2 | N2 | 145.6° | 108.7° |
| C5 | N1 | C1 | C2 | 99.9° | 129.5° |
| C5 | N1 | C1 | C3 | 18.4° | 10.8° |
| C5 | N1 | C1 | H1 | 140.6° | 109.9° |
| N1 | C5 | C4 | C3 | 41.6° | 21.6° |
| N1 | C5 | C4 | H5 | 118.7° | 119.6° |
| N1 | C5 | C4 | H6 | 118.7° | 119.2° |
| N1 | C5 | C4 | O2 | 75.9° | 140.2° |
| N1 | C5 | C4 | H4 | 160.1° | 97.2° |
| N1 | C5 | H5 | H6 | 123.8° | 121.1° |
| C5 | N1 | C34 | C33 | 0.3° | 5.5° |
| C5 | N1 | C34 | O11 | 179.6° | 173.3° |
| C2 | C1 | C3 | H1 | 122.4° | 120.3° |
| C1 | C2 | O1 | N2 | 179.8° | 178.7° |
| C2 | C1 | C3 | C4 | 123.3° | 115.9° |
| C2 | C1 | C3 | H2 | 4.1° | 3.2° |
| C2 | C1 | C3 | H3 | 117.6° | 124.6° |
| C1 | C2 | N2 | C6 | 178.3° | 169.8° |
| C1 | C2 | N2 | H8 | 1.7° | 10.1° |
| C2 | C1 | N1 | C34 | 80.0° | 49.8° |
| C3 | C1 | C2 | O1 | 83.0° | 48.1° |
| C1 | C3 | C4 | H2 | 119.2° | 119.2° |
| C1 | C3 | C4 | H3 | 119.1° | 119.4° |
| C1 | C3 | H2 | H3 | 122.5° | 121.7° |
| C1 | C3 | C4 | C5 | 30.5° | 14.8° |
| C1 | C3 | C4 | O2 | 85.8° | 133.6° |
| C1 | C3 | C4 | H4 | 148.4° | 103.8° |
| C3 | C1 | N1 | C34 | 161.7° | 168.6° |
| C3 | C1 | C2 | N2 | 97.3° | 133.1° |
| H1 | C1 | C2 | O1 | 154.4° | 168.9° |
| H1 | C1 | C3 | C4 | 114.3° | 123.7° |
| H1 | C1 | C3 | H2 | 126.6° | 117.1° |
| H1 | C1 | C3 | H3 | 4.9° | 4.3° |
| H1 | C1 | N1 | C34 | 39.4° | 70.8° |
| H1 | C1 | C2 | N2 | 25.4° | 12.3° |
| O1 | C2 | N2 | C6 | 1.5° | 11.5° |
| O1 | C2 | N2 | H8 | 178.5° | 168.6° |
| C4 | C3 | H2 | H3 | 122.5° | 121.6° |
| C3 | C4 | C5 | O2 | 117.5° | 118.6° |
| C3 | C4 | C5 | H4 | 118.5° | 118.8° |
| C3 | C4 | O2 | H4 | 124.9° | 122.5° |
| C3 | C4 | C5 | H5 | 160.2° | 98.0° |
| C3 | C4 | C5 | H6 | 77.1° | 140.8° |
| C3 | C4 | O2 | H7 | 180.0° | 180.0° |
| H2 | C3 | C4 | C5 | 88.7° | 134.0° |
| H2 | C3 | C4 | O2 | 155.0° | 107.2° |
| H2 | C3 | C4 | H4 | 29.3° | 15.4° |
| H3 | C3 | C4 | C5 | 149.6° | 104.7° |
| H3 | C3 | C4 | O2 | 33.3° | 14.2° |
| H3 | C3 | C4 | H4 | 92.5° | 136.8° |
| C5 | C4 | O2 | H4 | 122.6° | 122.3° |
| C4 | C5 | H5 | H6 | 123.8° | 120.8° |
| C5 | C4 | O2 | H7 | 67.5° | 64.9° |
| C4 | C5 | N1 | C34 | 143.6° | 158.9° |
| O2 | C4 | C5 | H5 | 42.8° | 20.6° |
| O2 | C4 | C5 | H6 | 165.4° | 100.6° |
| H4 | C4 | C5 | H5 | 81.2° | 143.2° |
| H4 | C4 | C5 | H6 | 41.4° | 22.0° |
| H4 | C4 | O2 | H7 | 55.1° | 57.4° |
| H5 | C5 | N1 | C34 | 24.9° | 81.5° |
| H6 | C5 | N1 | C34 | 97.8° | 39.9° |
| C6 | N2 | H8 | C2 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 122.9° | 126.1° |
| N2 | C6 | C7 | H9 | 119.3° | 117.8° |
| N2 | C6 | C8 | H9 | 122.4° | 119.8° |
| N2 | C6 | C7 | O3 | 164.6° | 175.7° |
| N2 | C6 | C8 | H10 | 180.0° | 60.0° |
| N2 | C6 | C8 | H11 | 60.0° | 180.0° |
| N2 | C6 | C8 | H12 | 60.0° | 60.0° |
| N2 | C6 | C7 | N3 | 15.2° | 4.7° |
| H8 | N2 | C6 | C7 | 97.4° | 56.1° |
| H8 | N2 | C6 | C8 | 143.4° | 179.5° |
| H8 | N2 | C6 | H9 | 21.4° | 61.0° |
| C7 | C6 | C8 | H9 | 117.8° | 115.8° |
| C6 | C7 | O3 | N3 | 179.8° | 179.6° |
| C7 | C6 | C8 | H10 | 60.2° | 64.5° |
| C7 | C6 | C8 | H11 | 179.8° | 55.5° |
| C7 | C6 | C8 | H12 | 59.8° | 175.6° |
| C6 | C7 | N3 | C9 | 178.9° | 177.0° |
| C6 | C7 | N3 | H13 | 1.2° | 3.6° |
| C7 | C6 | N2 | C2 | 82.6° | 123.9° |
| C8 | C6 | C7 | O3 | 41.6° | 49.5° |
| C6 | C8 | H10 | H11 | 120.0° | 120.0° |
| C6 | C8 | H10 | H12 | 120.0° | 120.0° |
| C6 | C8 | H11 | H12 | 120.0° | 120.0° |
| C8 | C6 | N2 | C2 | 36.6° | 0.5° |
| C8 | C6 | C7 | N3 | 138.1° | 130.9° |
| H9 | C6 | C7 | O3 | 76.1° | 66.5° |
| H9 | C6 | C8 | H10 | 57.6° | 179.8° |
| H9 | C6 | C8 | H11 | 62.4° | 60.2° |
| H9 | C6 | C8 | H12 | 177.6° | 59.8° |
| H9 | C6 | N2 | C2 | 158.6° | 118.9° |
| H9 | C6 | C7 | N3 | 104.1° | 113.1° |
| O3 | C7 | N3 | C9 | 1.4° | 3.4° |
| O3 | C7 | N3 | H13 | 178.6° | 176.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| C9 | N3 | H13 | C7 | 180.0° | 179.4° |
| N3 | C9 | C10 | C11 | 115.1° | 121.3° |
| N3 | C9 | C10 | H14 | 120.6° | 119.2° |
| N3 | C9 | C11 | H14 | 126.6° | 118.8° |
| N3 | C9 | C10 | O4 | 11.5° | 93.3° |
| N3 | C9 | C11 | C12 | 95.2° | 49.0° |
| N3 | C9 | C11 | H15 | 25.2° | 70.5° |
| N3 | C9 | C11 | H16 | 144.2° | 168.9° |
| N3 | C9 | C10 | N5 | 168.8° | 86.7° |
| H13 | N3 | C9 | C10 | 58.6° | 67.6° |
| H13 | N3 | C9 | C11 | 55.8° | 54.3° |
| H13 | N3 | C9 | H14 | 178.3° | 173.2° |
| C10 | C9 | C11 | H14 | 124.3° | 119.4° |
| C9 | C10 | O4 | N5 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 155.7° | 170.8° |
| C10 | C9 | C11 | H15 | 83.9° | 51.2° |
| C10 | C9 | C11 | H16 | 35.1° | 69.3° |
| C9 | C10 | N5 | C22 | 179.6° | 179.9° |
| C9 | C10 | N5 | H25 | 0.4° | 0.3° |
| C10 | C9 | N3 | C7 | 121.4° | 111.8° |
| C11 | C9 | C10 | O4 | 103.6° | 145.4° |
| C9 | C11 | C12 | H15 | 120.5° | 120.0° |
| C9 | C11 | C12 | H16 | 120.5° | 120.1° |
| C9 | C11 | H15 | H16 | 118.4° | 120.7° |
| C9 | C11 | C12 | C13 | 107.2° | 133.0° |
| C9 | C11 | C12 | C14 | 72.5° | 47.6° |
| C11 | C9 | N3 | C7 | 124.2° | 126.3° |
| C11 | C9 | C10 | N5 | 76.1° | 34.6° |
| H14 | C9 | C10 | O4 | 132.1° | 25.9° |
| H14 | C9 | C11 | C12 | 31.4° | 69.8° |
| H14 | C9 | C11 | H15 | 151.8° | 170.7° |
| H14 | C9 | C11 | H16 | 89.2° | 50.1° |
| H14 | C9 | N3 | C7 | 1.7° | 7.4° |
| H14 | C9 | C10 | N5 | 48.2° | 154.1° |
| O4 | C10 | N5 | C22 | 0.1° | 0.1° |
| O4 | C10 | N5 | H25 | 179.9° | 179.7° |
| C12 | C11 | H15 | H16 | 118.5° | 119.9° |
| C11 | C12 | C13 | C14 | 179.7° | 179.5° |
| C11 | C12 | C13 | N4 | 179.6° | 177.8° |
| C11 | C12 | C14 | C15 | 179.3° | 177.5° |
| C11 | C12 | C14 | C16 | 0.2° | 3.0° |
| C11 | C12 | C13 | S1 | 0.2° | 2.6° |
| H15 | C11 | C12 | C13 | 13.3° | 13.0° |
| H15 | C11 | C12 | C14 | 167.0° | 167.6° |
| H16 | C11 | C12 | C13 | 132.3° | 106.9° |
| H16 | C11 | C12 | C14 | 48.0° | 72.5° |
| C12 | C13 | N4 | S1 | 179.8° | 179.6° |
| C13 | C12 | C14 | C15 | 0.4° | 3.0° |
| C13 | C12 | C14 | C16 | 179.9° | 176.5° |
| C12 | C13 | N4 | C15 | 0.1° | 1.4° |
| C12 | C13 | N4 | H17 | 179.9° | 178.5° |
| C12 | C13 | S1 | C35 | 93.7° | 149.7° |
| C14 | C12 | C13 | N4 | 0.2° | 2.7° |
| C12 | C14 | C15 | C16 | 179.6° | 179.6° |
| C12 | C14 | C15 | N4 | 0.5° | 2.1° |
| C12 | C14 | C15 | C17 | 179.7° | 178.2° |
| C12 | C14 | C16 | C18 | 179.9° | 178.6° |
| C12 | C14 | C16 | H18 | 0.1° | 1.5° |
| C14 | C12 | C13 | S1 | 180.0° | 176.9° |
| C13 | N4 | C15 | C14 | 0.4° | 0.5° |
| C13 | N4 | C15 | H17 | 180.0° | 179.9° |
| C13 | N4 | C15 | C17 | 179.4° | 179.9° |
| N4 | C13 | S1 | C35 | 86.5° | 30.7° |
| C14 | C15 | N4 | C17 | 179.0° | 179.6° |
| C14 | C15 | N4 | H17 | 179.6° | 179.5° |
| C15 | C14 | C16 | C18 | 0.6° | 1.9° |
| C15 | C14 | C16 | H18 | 179.4° | 178.0° |
| C14 | C15 | C17 | C19 | 0.8° | 1.1° |
| C14 | C15 | C17 | H19 | 179.2° | 179.4° |
| C16 | C14 | C15 | N4 | 179.9° | 177.5° |
| C16 | C14 | C15 | C17 | 0.7° | 2.2° |
| C14 | C16 | C18 | H18 | 180.0° | 179.9° |
| C14 | C16 | C18 | C19 | 0.6° | 0.5° |
| C14 | C16 | C18 | H20 | 179.4° | 179.0° |
| N4 | C15 | C17 | C19 | 179.7° | 178.5° |
| N4 | C15 | C17 | H19 | 0.3° | 1.1° |
| C15 | N4 | C13 | S1 | 179.7° | 178.2° |
| H17 | N4 | C15 | C17 | 0.6° | 0.1° |
| H17 | N4 | C13 | S1 | 0.3° | 1.9° |
| C15 | C17 | C19 | H19 | 180.0° | 179.5° |
| C15 | C17 | C19 | C18 | 0.8° | 0.3° |
| C15 | C17 | C19 | H21 | 179.2° | 179.6° |
| C16 | C18 | C19 | C17 | 0.7° | 0.6° |
| C16 | C18 | C19 | H20 | 180.0° | 179.5° |
| C16 | C18 | C19 | H21 | 179.3° | 179.3° |
| H18 | C16 | C18 | C19 | 179.4° | 179.3° |
| H18 | C16 | C18 | H20 | 0.6° | 1.1° |
| C17 | C19 | C18 | H21 | 180.0° | 179.9° |
| C17 | C19 | C18 | H20 | 179.3° | 179.9° |
| H19 | C17 | C19 | C18 | 179.2° | 179.2° |
| H19 | C17 | C19 | H21 | 0.8° | 0.9° |
| H20 | C18 | C19 | H21 | 0.7° | 0.2° |
| O5 | C23 | C22 | N6 | 177.7° | 179.8° |
| O5 | C23 | C22 | N5 | 169.4° | 107.9° |
| O5 | C23 | C22 | C21 | 71.9° | 131.4° |
| O5 | C23 | C22 | H24 | 49.9° | 11.2° |
| O5 | C23 | N6 | C26 | 1.8° | 1.7° |
| O5 | C23 | N6 | H33 | 178.1° | 177.8° |
| O6 | C20 | C21 | C22 | 34.8° | 64.2° |
| O6 | C20 | C21 | C24 | 119.3° | 120.0° |
| O6 | C20 | C21 | C25 | 118.4° | 120.0° |
| O6 | C20 | C24 | C25 | 118.2° | 120.0° |
| O6 | C20 | C24 | O7 | 107.5° | 65.0° |
| O6 | C20 | C21 | H22 | 86.0° | 55.8° |
| O6 | C20 | C21 | H23 | 155.7° | 175.8° |
| O6 | C20 | C24 | H27 | 132.2° | 175.0° |
| O6 | C20 | C24 | H28 | 12.7° | 55.0° |
| O6 | C20 | C25 | H29 | 180.0° | 177.9° |
| O6 | C20 | C25 | H30 | 60.0° | 62.1° |
| O6 | C20 | C25 | H31 | 60.0° | 57.8° |
| C23 | C22 | N5 | C21 | 122.8° | 120.8° |
| C23 | C22 | N5 | H24 | 118.8° | 119.2° |
| C23 | C22 | C21 | H24 | 121.7° | 119.9° |
| C23 | C22 | C21 | C20 | 74.6° | 65.8° |
| C23 | C22 | C21 | H22 | 164.5° | 54.2° |
| C23 | C22 | C21 | H23 | 46.3° | 174.2° |
| C23 | C22 | N5 | H25 | 105.4° | 22.2° |
| C22 | C23 | N6 | C26 | 179.6° | 178.5° |
| C22 | C23 | N6 | H33 | 0.4° | 2.0° |
| C23 | C22 | N5 | C10 | 74.7° | 157.6° |
| N5 | C22 | C21 | H24 | 119.1° | 119.6° |
| N5 | C22 | C21 | C20 | 166.2° | 173.6° |
| N5 | C22 | C21 | H22 | 45.3° | 66.4° |
| N5 | C22 | C21 | H23 | 72.9° | 53.6° |
| C22 | N5 | H25 | C10 | 180.0° | 179.8° |
| N5 | C22 | C23 | N6 | 8.3° | 71.9° |
| C22 | C21 | C20 | H22 | 120.8° | 120.0° |
| C22 | C21 | C20 | H23 | 120.9° | 120.0° |
| C22 | C21 | C20 | C24 | 84.5° | 175.8° |
| C22 | C21 | C20 | C25 | 153.2° | 55.8° |
| C22 | C21 | H22 | H23 | 117.3° | 120.0° |
| C21 | C22 | N5 | H25 | 17.4° | 98.6° |
| C21 | C22 | N5 | C10 | 162.6° | 81.6° |
| C21 | C22 | C23 | N6 | 110.4° | 48.8° |
| C21 | C20 | C24 | C25 | 121.0° | 120.0° |
| C21 | C20 | C24 | O7 | 131.7° | 175.0° |
| C20 | C21 | H22 | H23 | 117.4° | 120.0° |
| C20 | C21 | C22 | H24 | 47.1° | 54.0° |
| C21 | C20 | O6 | H26 | 180.0° | 60.1° |
| C21 | C20 | C24 | H27 | 11.5° | 55.0° |
| C21 | C20 | C24 | H28 | 108.0° | 65.0° |
| C21 | C20 | C25 | H29 | 60.5° | 57.9° |
| C21 | C20 | C25 | H30 | 179.5° | 177.9° |
| C21 | C20 | C25 | H31 | 59.5° | 62.1° |
| C20 | C24 | O7 | H27 | 120.2° | 120.0° |
| C20 | C24 | O7 | H28 | 120.3° | 120.0° |
| C24 | C20 | C21 | H22 | 154.7° | 64.2° |
| C24 | C20 | C21 | H23 | 36.4° | 55.8° |
| C24 | C20 | O6 | H26 | 58.4° | 60.0° |
| C20 | C24 | H27 | H28 | 119.3° | 119.9° |
| C24 | C20 | C25 | H29 | 62.2° | 62.1° |
| C24 | C20 | C25 | H30 | 57.9° | 58.0° |
| C24 | C20 | C25 | H31 | 177.8° | 177.9° |
| C20 | C24 | O7 | H32 | 180.0° | 180.0° |
| C25 | C20 | C24 | O7 | 10.7° | 55.0° |
| C25 | C20 | C21 | H22 | 32.3° | 175.8° |
| C25 | C20 | C21 | H23 | 86.0° | 64.2° |
| C25 | C20 | O6 | H26 | 61.5° | 180.0° |
| C25 | C20 | C24 | H27 | 109.5° | 65.0° |
| C25 | C20 | C24 | H28 | 130.9° | 175.0° |
| C20 | C25 | H29 | H30 | 120.0° | 120.0° |
| C20 | C25 | H29 | H31 | 120.0° | 120.0° |
| C20 | C25 | H30 | H31 | 120.0° | 120.0° |
| O7 | C24 | H27 | H28 | 119.3° | 120.1° |
| H22 | C21 | C22 | H24 | 73.8° | 174.0° |
| H23 | C21 | C22 | H24 | 168.0° | 66.0° |
| H24 | C22 | N5 | H25 | 135.8° | 141.3° |
| H24 | C22 | N5 | C10 | 44.2° | 38.5° |
| H24 | C22 | C23 | N6 | 127.9° | 169.0° |
| H27 | C24 | O7 | H32 | 59.8° | 60.1° |
| H28 | C24 | O7 | H32 | 59.7° | 60.0° |
| H29 | C25 | H30 | H31 | 120.0° | 120.0° |
| C26 | N6 | H33 | C23 | 180.0° | 179.5° |
| N6 | C26 | C27 | C28 | 118.7° | 119.5° |
| N6 | C26 | C27 | H34 | 123.0° | 120.4° |
| N6 | C26 | C28 | H34 | 119.8° | 121.0° |
| N6 | C26 | C27 | O8 | 91.3° | 158.7° |
| N6 | C26 | C28 | H35 | 180.0° | 60.1° |
| N6 | C26 | C28 | H36 | 60.0° | 180.0° |
| N6 | C26 | C28 | H37 | 60.0° | 60.0° |
| N6 | C26 | C27 | N7 | 91.8° | 21.4° |
| H33 | N6 | C26 | C27 | 27.9° | 68.3° |
| H33 | N6 | C26 | C28 | 90.4° | 51.0° |
| H33 | N6 | C26 | H34 | 150.3° | 171.7° |
| C27 | C26 | C28 | H34 | 118.3° | 119.9° |
| C26 | C27 | O8 | N7 | 176.9° | 179.9° |
| C27 | C26 | C28 | H35 | 58.1° | 59.0° |
| C27 | C26 | C28 | H36 | 178.1° | 60.9° |
| C27 | C26 | C28 | H37 | 61.9° | 179.1° |
| C26 | C27 | N7 | C29 | 178.8° | 177.1° |
| C26 | C27 | N7 | H38 | 1.3° | 3.0° |
| C27 | C26 | N6 | C23 | 152.1° | 111.2° |
| C28 | C26 | C27 | O8 | 150.0° | 39.2° |
| C26 | C28 | H35 | H36 | 120.0° | 119.9° |
| C26 | C28 | H35 | H37 | 120.0° | 120.0° |
| C26 | C28 | H36 | H37 | 120.0° | 120.0° |
| C28 | C26 | N6 | C23 | 89.7° | 129.4° |
| C28 | C26 | C27 | N7 | 26.9° | 140.9° |
| H34 | C26 | C27 | O8 | 31.6° | 80.9° |
| H34 | C26 | C28 | H35 | 60.2° | 178.9° |
| H34 | C26 | C28 | H36 | 59.8° | 59.0° |
| H34 | C26 | C28 | H37 | 179.8° | 61.0° |
| H34 | C26 | N6 | C23 | 29.7° | 8.7° |
| H34 | C26 | C27 | N7 | 145.2° | 99.0° |
| O8 | C27 | N7 | C29 | 2.0° | 3.0° |
| O8 | C27 | N7 | H38 | 178.1° | 176.8° |
| H35 | C28 | H36 | H37 | 120.0° | 120.1° |
| C29 | N7 | H38 | C27 | 180.0° | 179.9° |
| N7 | C29 | C30 | C32 | 118.8° | 118.9° |
| N7 | C29 | C30 | H39 | 121.8° | 121.2° |
| N7 | C29 | C32 | H39 | 118.1° | 120.7° |
| N7 | C29 | C30 | C31 | 50.6° | 175.9° |
| N7 | C29 | C30 | O9 | 170.8° | 64.1° |
| N7 | C29 | C30 | H40 | 68.5° | 55.9° |
| N7 | C29 | C32 | O10 | 23.4° | 10.2° |
| N7 | C29 | C32 | N8 | 155.5° | 169.5° |
| H38 | N7 | C29 | C30 | 11.5° | 108.8° |
| H38 | N7 | C29 | C32 | 109.7° | 10.1° |
| H38 | N7 | C29 | H39 | 132.8° | 130.2° |
| C30 | C29 | C32 | H39 | 119.3° | 120.1° |
| C29 | C30 | C31 | O9 | 119.5° | 120.0° |
| C29 | C30 | C31 | H40 | 119.2° | 120.0° |
| C29 | C30 | O9 | H40 | 119.5° | 120.0° |
| C29 | C30 | C31 | H41 | 180.0° | 51.6° |
| C29 | C30 | C31 | H42 | 60.0° | 171.6° |
| C29 | C30 | C31 | H43 | 60.0° | 68.5° |
| C29 | C30 | O9 | H44 | 180.0° | 60.0° |
| C30 | C29 | C32 | O10 | 99.1° | 109.1° |
| C30 | C29 | N7 | C27 | 168.5° | 71.3° |
| C30 | C29 | C32 | N8 | 82.0° | 71.2° |
| C32 | C29 | C30 | C31 | 169.4° | 65.2° |
| C32 | C29 | C30 | O9 | 70.4° | 54.8° |
| C32 | C29 | C30 | H40 | 50.3° | 174.8° |
| C29 | C32 | O10 | N8 | 178.9° | 179.7° |
| C29 | C32 | N8 | C33 | 178.1° | 172.1° |
| C29 | C32 | N8 | H45 | 2.0° | 8.4° |
| C32 | C29 | N7 | C27 | 70.3° | 169.8° |
| H39 | C29 | C30 | C31 | 71.2° | 54.7° |
| H39 | C29 | C30 | O9 | 49.0° | 174.7° |
| H39 | C29 | C30 | H40 | 169.7° | 65.3° |
| H39 | C29 | C32 | O10 | 141.5° | 130.8° |
| H39 | C29 | N7 | C27 | 47.3° | 49.6° |
| H39 | C29 | C32 | N8 | 37.4° | 48.9° |
| C31 | C30 | O9 | H40 | 120.2° | 120.0° |
| C30 | C31 | H41 | H42 | 120.0° | 120.0° |
| C30 | C31 | H41 | H43 | 120.0° | 120.0° |
| C30 | C31 | H42 | H43 | 120.0° | 120.0° |
| C31 | C30 | O9 | H44 | 59.7° | 60.0° |
| O9 | C30 | C31 | H41 | 60.5° | 171.6° |
| O9 | C30 | C31 | H42 | 59.5° | 68.4° |
| O9 | C30 | C31 | H43 | 179.5° | 51.5° |
| H40 | C30 | C31 | H41 | 60.8° | 68.4° |
| H40 | C30 | C31 | H42 | 179.2° | 51.6° |
| H40 | C30 | C31 | H43 | 59.2° | 171.5° |
| H40 | C30 | O9 | H44 | 60.5° | 180.0° |
| H41 | C31 | H42 | H43 | 120.0° | 120.1° |
| O10 | C32 | N8 | C33 | 0.8° | 8.2° |
| O10 | C32 | N8 | H45 | 179.2° | 171.3° |
| C33 | N8 | H45 | C32 | 180.0° | 179.5° |
| N8 | C33 | C34 | C35 | 124.8° | 123.1° |
| N8 | C33 | C34 | H46 | 117.4° | 119.5° |
| N8 | C33 | C35 | H46 | 122.6° | 117.9° |
| N8 | C33 | C34 | O11 | 41.5° | 70.9° |
| N8 | C33 | C35 | S1 | 126.8° | 54.2° |
| N8 | C33 | C35 | H47 | 113.0° | 174.3° |
| N8 | C33 | C35 | H48 | 6.7° | 65.9° |
| N8 | C33 | C34 | N1 | 138.3° | 110.3° |
| H45 | N8 | C33 | C34 | 109.7° | 135.2° |
| H45 | N8 | C33 | C35 | 128.9° | 102.0° |
| H45 | N8 | C33 | H46 | 6.9° | 15.6° |
| C34 | C33 | C35 | H46 | 117.8° | 117.8° |
| C33 | C34 | O11 | N1 | 179.8° | 178.8° |
| C34 | C33 | C35 | S1 | 7.2° | 70.2° |
| C34 | C33 | C35 | H47 | 127.3° | 50.0° |
| C34 | C33 | C35 | H48 | 113.0° | 169.8° |
| C34 | C33 | N8 | C32 | 70.3° | 44.3° |
| C35 | C33 | C34 | O11 | 83.3° | 52.2° |
| C33 | C35 | S1 | H47 | 120.2° | 120.1° |
| C33 | C35 | S1 | H48 | 120.2° | 120.0° |
| C33 | C35 | H47 | H48 | 119.5° | 119.7° |
| C35 | C33 | C34 | N1 | 96.9° | 126.6° |
| C33 | C35 | S1 | C13 | 131.2° | 110.5° |
| C35 | C33 | N8 | C32 | 51.0° | 78.5° |
| H46 | C33 | C34 | O11 | 158.9° | 169.6° |
| H46 | C33 | C35 | S1 | 110.6° | 172.0° |
| H46 | C33 | C35 | H47 | 9.6° | 67.8° |
| H46 | C33 | C35 | H48 | 129.2° | 52.0° |
| H46 | C33 | C34 | N1 | 20.9° | 9.1° |
| H46 | C33 | N8 | C32 | 173.0° | 163.9° |
| S1 | C35 | H47 | H48 | 119.4° | 119.7° |
| H47 | C35 | S1 | C13 | 108.6° | 9.6° |
| H48 | C35 | S1 | C13 | 11.0° | 129.5° |
