PRD_002366
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.50Å | 1.46Å | |
| C1 | C3 | sing | 1.53Å | 1.48Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.20Å | |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.35Å | 1.33Å | Aromatic |
| C4 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.37Å | Aromatic |
| C6 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.33Å | Aromatic |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| O4 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C12 | C17 | sing | 1.53Å | 1.50Å | |
| C12 | O3 | sing | 1.43Å | 1.41Å | |
| N3 | C14 | sing | 1.46Å | 1.43Å | |
| C14 | C15 | sing | 1.51Å | 1.46Å | |
| C15 | O2 | doub | 1.21Å | 1.20Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| N4 | C18 | sing | 1.47Å | 1.44Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.50Å | 1.47Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.19Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| N5 | C21 | sing | 1.46Å | 1.45Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | C24 | sing | 1.50Å | 1.50Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | O6 | sing | 1.43Å | 1.43Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| O6 | H32 | sing | 0.97Å | 0.95Å | |
| C24 | O7 | doub | 1.21Å | 1.20Å | |
| N6 | C25 | sing | 1.46Å | 1.46Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | C27 | sing | 1.54Å | 1.54Å | |
| C25 | H34 | sing | 1.08Å | 1.10Å | |
| C26 | O8 | doub | 1.21Å | 1.21Å | |
| C27 | S1 | sing | 1.81Å | 1.79Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | C28 | sing | 1.47Å | 1.46Å | |
| N7 | C32 | sing | 1.47Å | 1.46Å | |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C28 | C30 | sing | 1.54Å | 1.52Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | O9 | doub | 1.21Å | 1.20Å | |
| C30 | C31 | sing | 1.54Å | 1.51Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.54Å | 1.51Å | |
| C31 | O10 | sing | 1.43Å | 1.41Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| O10 | H43 | sing | 0.97Å | 0.95Å | |
| N8 | C33 | sing | 1.47Å | 1.49Å | |
| N8 | H44 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.50Å | 1.48Å | |
| C33 | C35 | sing | 1.53Å | 1.52Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | O11 | doub | 1.21Å | 1.21Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| N1 | C34 | sing | 1.35Å | 1.32Å | |
| C2 | N3 | sing | 1.35Å | 1.32Å | |
| C5 | S1 | sing | 1.76Å | 1.73Å | |
| C15 | N4 | sing | 1.35Å | 1.32Å | |
| C19 | N5 | sing | 1.34Å | 1.32Å | |
| C24 | N6 | sing | 1.35Å | 1.33Å | |
| C26 | N7 | sing | 1.34Å | 1.34Å | |
| C29 | N8 | sing | 1.35Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 115.1° | 120.9° |
| N1 | C1 | C2 | 113.5° | 109.0° |
| N1 | C1 | C3 | 101.5° | 109.0° |
| N1 | C1 | H2 | 113.3° | 108.9° |
| C1 | N1 | C34 | 129.9° | 118.2° |
| H1 | N1 | C34 | 115.1° | 120.9° |
| C2 | C1 | C3 | 102.3° | 110.4° |
| C2 | C1 | H2 | 112.8° | 109.8° |
| C1 | C2 | O1 | 120.8° | 119.6° |
| C1 | C2 | N3 | 120.0° | 120.7° |
| C3 | C1 | H2 | 112.4° | 109.8° |
| C1 | C3 | C4 | 110.9° | 109.5° |
| C1 | C3 | H3 | 109.1° | 109.4° |
| C1 | C3 | H4 | 109.1° | 109.4° |
| O1 | C2 | N3 | 119.2° | 119.6° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.5° |
| C3 | C4 | C5 | 123.5° | 127.1° |
| C3 | C4 | C6 | 129.3° | 126.0° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C5 | C4 | C6 | 106.8° | 106.9° |
| C4 | C5 | N2 | 110.8° | 109.6° |
| C4 | C5 | S1 | 119.8° | 125.8° |
| C4 | C6 | C7 | 106.5° | 106.3° |
| C4 | C6 | C8 | 133.2° | 133.7° |
| C5 | N2 | C7 | 107.4° | 109.9° |
| C5 | N2 | H5 | 126.3° | 125.1° |
| N2 | C5 | S1 | 129.1° | 124.6° |
| C7 | C6 | C8 | 120.3° | 120.1° |
| C6 | C7 | N2 | 108.3° | 107.1° |
| C6 | C7 | C9 | 118.5° | 119.0° |
| C6 | C8 | C10 | 120.6° | 119.8° |
| C6 | C8 | H6 | 119.7° | 120.1° |
| C7 | N2 | H5 | 126.3° | 125.0° |
| N2 | C7 | C9 | 133.1° | 133.8° |
| C7 | C9 | C11 | 120.4° | 120.2° |
| C7 | C9 | H7 | 119.8° | 119.9° |
| C10 | C8 | H6 | 119.7° | 120.1° |
| C8 | C10 | C11 | 120.0° | 120.4° |
| C8 | C10 | H8 | 120.0° | 119.8° |
| C11 | C9 | H7 | 119.8° | 120.0° |
| C9 | C11 | C10 | 120.2° | 120.5° |
| C9 | C11 | H9 | 119.9° | 119.7° |
| C11 | C10 | H8 | 120.0° | 119.8° |
| C10 | C11 | H9 | 119.9° | 119.7° |
| O4 | C16 | C12 | 108.9° | 109.4° |
| O4 | C16 | H15 | 109.6° | 109.5° |
| O4 | C16 | H16 | 109.6° | 109.5° |
| C16 | O4 | H20 | 109.5° | 114.0° |
| C16 | C12 | C13 | 109.3° | 109.5° |
| C16 | C12 | C17 | 109.9° | 109.5° |
| C16 | C12 | O3 | 110.8° | 109.5° |
| C12 | C16 | H15 | 109.6° | 109.5° |
| C12 | C16 | H16 | 109.6° | 109.4° |
| C12 | C13 | C14 | 105.3° | 109.5° |
| C13 | C12 | C17 | 108.3° | 109.5° |
| C13 | C12 | O3 | 109.3° | 109.4° |
| C12 | C13 | H10 | 110.5° | 109.4° |
| C12 | C13 | H11 | 110.5° | 109.5° |
| C13 | C14 | N3 | 109.1° | 109.6° |
| C13 | C14 | C15 | 109.0° | 109.6° |
| C14 | C13 | H10 | 110.5° | 109.5° |
| C14 | C13 | H11 | 110.5° | 109.4° |
| C13 | C14 | H12 | 110.1° | 109.6° |
| C17 | C12 | O3 | 109.2° | 109.5° |
| C12 | C17 | H17 | 109.5° | 109.5° |
| C12 | C17 | H18 | 109.5° | 109.5° |
| C12 | C17 | H19 | 109.5° | 109.5° |
| C12 | O3 | H14 | 109.5° | 114.0° |
| N3 | C14 | C15 | 107.3° | 108.7° |
| N3 | C14 | H12 | 110.9° | 109.6° |
| C14 | N3 | H13 | 120.7° | 119.7° |
| C14 | N3 | C2 | 118.5° | 120.6° |
| C14 | C15 | O2 | 119.2° | 120.5° |
| C15 | C14 | H12 | 110.5° | 109.7° |
| C14 | C15 | N4 | 121.5° | 119.0° |
| O2 | C15 | N4 | 119.2° | 120.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | N3 | C2 | 120.8° | 119.7° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.4° | 109.5° |
| H17 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| C18 | N4 | H21 | 122.2° | 119.8° |
| N4 | C18 | C19 | 110.4° | 109.6° |
| N4 | C18 | C20 | 111.8° | 109.5° |
| N4 | C18 | H22 | 109.0° | 109.5° |
| C18 | N4 | C15 | 115.6° | 120.3° |
| H21 | N4 | C15 | 122.2° | 119.8° |
| C19 | C18 | C20 | 108.8° | 109.5° |
| C19 | C18 | H22 | 108.6° | 109.5° |
| C18 | C19 | O5 | 119.3° | 119.5° |
| C18 | C19 | N5 | 119.2° | 121.0° |
| C20 | C18 | H22 | 108.1° | 109.4° |
| C18 | C20 | H23 | 109.5° | 109.5° |
| C18 | C20 | H24 | 109.5° | 109.5° |
| C18 | C20 | H25 | 109.4° | 109.5° |
| O5 | C19 | N5 | 121.4° | 119.4° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H23 | C20 | H25 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.5° |
| C21 | N5 | H26 | 116.3° | 119.9° |
| N5 | C21 | C22 | 106.5° | 109.4° |
| N5 | C21 | C24 | 118.3° | 109.9° |
| N5 | C21 | H27 | 108.3° | 109.4° |
| C21 | N5 | C19 | 127.3° | 120.4° |
| H26 | N5 | C19 | 116.4° | 119.8° |
| C22 | C21 | C24 | 107.9° | 109.4° |
| C22 | C21 | H27 | 107.7° | 109.4° |
| C21 | C22 | C23 | 109.8° | 109.5° |
| C21 | C22 | O6 | 107.9° | 109.4° |
| C21 | C22 | H28 | 109.4° | 109.4° |
| C24 | C21 | H27 | 107.7° | 109.4° |
| C21 | C24 | O7 | 117.0° | 119.7° |
| C21 | C24 | N6 | 123.1° | 120.5° |
| C23 | C22 | O6 | 110.3° | 109.5° |
| C23 | C22 | H28 | 109.1° | 109.5° |
| C22 | C23 | H29 | 109.5° | 109.5° |
| C22 | C23 | H30 | 109.5° | 109.4° |
| C22 | C23 | H31 | 109.5° | 109.4° |
| O6 | C22 | H28 | 110.4° | 109.5° |
| C22 | O6 | H32 | 109.5° | 114.0° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| H29 | C23 | H31 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.5° |
| O7 | C24 | N6 | 119.9° | 119.8° |
| C25 | N6 | H33 | 118.8° | 120.3° |
| N6 | C25 | C26 | 109.4° | 109.4° |
| N6 | C25 | C27 | 102.6° | 109.9° |
| N6 | C25 | H34 | 112.0° | 110.1° |
| C25 | N6 | C24 | 122.6° | 119.3° |
| H33 | N6 | C24 | 118.7° | 120.4° |
| C26 | C25 | C27 | 110.4° | 107.2° |
| C26 | C25 | H34 | 111.3° | 109.9° |
| C25 | C26 | O8 | 120.1° | 120.2° |
| C25 | C26 | N7 | 122.9° | 119.6° |
| C27 | C25 | H34 | 110.9° | 110.2° |
| C25 | C27 | S1 | 104.3° | 108.1° |
| C25 | C27 | H35 | 110.7° | 109.8° |
| C25 | C27 | H36 | 110.7° | 109.8° |
| O8 | C26 | N7 | 117.0° | 120.2° |
| S1 | C27 | H35 | 110.8° | 109.7° |
| S1 | C27 | H36 | 110.7° | 109.6° |
| C27 | S1 | C5 | 107.6° | 104.6° |
| H35 | C27 | H36 | 109.5° | 109.8° |
| C28 | N7 | C32 | 108.6° | 108.7° |
| N7 | C28 | C29 | 112.8° | 108.9° |
| N7 | C28 | C30 | 108.3° | 107.5° |
| N7 | C28 | H37 | 109.5° | 110.1° |
| C28 | N7 | C26 | 124.4° | 125.9° |
| N7 | C32 | C31 | 108.0° | 107.3° |
| N7 | C32 | H41 | 109.8° | 109.9° |
| N7 | C32 | H42 | 109.8° | 109.9° |
| C32 | N7 | C26 | 127.0° | 125.3° |
| C29 | C28 | C30 | 108.4° | 109.5° |
| C29 | C28 | H37 | 109.0° | 110.2° |
| C28 | C29 | O9 | 117.7° | 119.5° |
| C28 | C29 | N8 | 120.7° | 121.1° |
| C30 | C28 | H37 | 108.8° | 110.7° |
| C28 | C30 | C31 | 104.2° | 105.5° |
| C28 | C30 | H38 | 110.8° | 110.2° |
| C28 | C30 | H39 | 110.8° | 110.3° |
| O9 | C29 | N8 | 121.6° | 119.5° |
| C31 | C30 | H38 | 110.8° | 110.2° |
| C31 | C30 | H39 | 110.8° | 110.2° |
| C30 | C31 | C32 | 107.1° | 106.4° |
| C30 | C31 | O10 | 110.2° | 110.1° |
| C30 | C31 | H40 | 109.2° | 110.1° |
| H38 | C30 | H39 | 109.4° | 110.3° |
| C32 | C31 | O10 | 110.2° | 110.1° |
| C32 | C31 | H40 | 109.3° | 110.1° |
| C31 | C32 | H41 | 109.8° | 109.9° |
| C31 | C32 | H42 | 109.9° | 109.9° |
| O10 | C31 | H40 | 110.8° | 110.0° |
| C31 | O10 | H43 | 109.5° | 114.0° |
| H41 | C32 | H42 | 109.5° | 110.0° |
| C33 | N8 | H44 | 124.5° | 120.2° |
| N8 | C33 | C34 | 110.5° | 108.7° |
| N8 | C33 | C35 | 109.0° | 109.6° |
| N8 | C33 | H45 | 109.4° | 109.6° |
| C33 | N8 | C29 | 111.0° | 119.5° |
| H44 | N8 | C29 | 124.5° | 120.3° |
| C34 | C33 | C35 | 109.4° | 109.6° |
| C34 | C33 | H45 | 109.6° | 109.6° |
| C33 | C34 | O11 | 120.6° | 119.7° |
| C33 | C34 | N1 | 119.0° | 120.6° |
| C35 | C33 | H45 | 109.0° | 109.7° |
| C33 | C35 | H46 | 109.5° | 109.5° |
| C33 | C35 | H47 | 109.5° | 109.5° |
| C33 | C35 | H48 | 109.5° | 109.5° |
| O11 | C34 | N1 | 120.4° | 119.6° |
| H46 | C35 | H47 | 109.5° | 109.5° |
| H46 | C35 | H48 | 109.4° | 109.5° |
| H47 | C35 | H48 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C34 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 108.5° | 119.6° |
| N1 | C1 | C2 | H2 | 130.5° | 119.2° |
| N1 | C1 | C3 | H2 | 121.4° | 119.2° |
| N1 | C1 | C2 | O1 | 6.6° | 103.8° |
| N1 | C1 | C3 | C4 | 62.7° | 64.6° |
| N1 | C1 | C3 | H3 | 57.6° | 55.4° |
| N1 | C1 | C3 | H4 | 177.1° | 175.4° |
| C1 | N1 | C34 | C33 | 179.6° | 176.3° |
| C1 | N1 | C34 | O11 | 0.6° | 3.6° |
| N1 | C1 | C2 | N3 | 173.4° | 76.2° |
| H1 | N1 | C1 | C2 | 118.4° | 50.1° |
| H1 | N1 | C1 | C3 | 9.4° | 170.7° |
| H1 | N1 | C1 | H2 | 111.3° | 69.6° |
| H1 | N1 | C34 | C33 | 0.4° | 3.9° |
| H1 | N1 | C34 | O11 | 179.4° | 176.2° |
| C2 | C1 | C3 | H2 | 121.2° | 121.2° |
| C1 | C2 | O1 | N3 | 179.9° | 180.0° |
| C2 | C1 | C3 | C4 | 179.9° | 175.8° |
| C2 | C1 | C3 | H3 | 59.8° | 64.2° |
| C2 | C1 | C3 | H4 | 59.7° | 55.8° |
| C1 | C2 | N3 | C14 | 179.0° | 174.8° |
| C1 | C2 | N3 | H13 | 1.0° | 5.2° |
| C2 | C1 | N1 | C34 | 61.6° | 130.1° |
| C3 | C1 | C2 | O1 | 115.0° | 136.5° |
| C1 | C3 | C4 | H3 | 120.2° | 120.0° |
| C1 | C3 | C4 | H4 | 120.2° | 120.0° |
| C1 | C3 | H3 | H4 | 119.4° | 120.0° |
| C1 | C3 | C4 | C5 | 101.9° | 125.2° |
| C1 | C3 | C4 | C6 | 86.9° | 53.2° |
| C3 | C1 | N1 | C34 | 170.6° | 9.5° |
| C3 | C1 | C2 | N3 | 64.9° | 43.4° |
| H2 | C1 | C2 | O1 | 124.0° | 15.3° |
| H2 | C1 | C3 | C4 | 58.7° | 54.6° |
| H2 | C1 | C3 | H3 | 178.9° | 174.6° |
| H2 | C1 | C3 | H4 | 61.5° | 65.4° |
| H2 | C1 | N1 | C34 | 68.7° | 110.2° |
| H2 | C1 | C2 | N3 | 56.1° | 164.6° |
| O1 | C2 | N3 | C14 | 1.1° | 5.2° |
| O1 | C2 | N3 | H13 | 178.9° | 174.8° |
| C4 | C3 | H3 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | C6 | 172.8° | 178.7° |
| C3 | C4 | C5 | N2 | 178.2° | 176.9° |
| C3 | C4 | C6 | C7 | 176.6° | 178.2° |
| C3 | C4 | C6 | C8 | 5.7° | 2.1° |
| C3 | C4 | C5 | S1 | 8.2° | 5.2° |
| H3 | C3 | C4 | C5 | 18.3° | 5.3° |
| H3 | C3 | C4 | C6 | 152.8° | 173.1° |
| H4 | C3 | C4 | C5 | 137.9° | 114.8° |
| H4 | C3 | C4 | C6 | 33.3° | 66.8° |
| C4 | C5 | N2 | S1 | 172.8° | 178.0° |
| C5 | C4 | C6 | C7 | 4.3° | 3.1° |
| C5 | C4 | C6 | C8 | 177.9° | 176.5° |
| C4 | C5 | N2 | C7 | 4.4° | 4.3° |
| C4 | C5 | N2 | H5 | 175.6° | 175.7° |
| C4 | C5 | S1 | C27 | 118.4° | 95.0° |
| C6 | C4 | C5 | N2 | 5.4° | 4.5° |
| C4 | C6 | C7 | C8 | 178.1° | 179.7° |
| C4 | C6 | C7 | N2 | 1.7° | 0.5° |
| C4 | C6 | C7 | C9 | 178.3° | 179.7° |
| C4 | C6 | C8 | C10 | 177.9° | 179.5° |
| C4 | C6 | C8 | H6 | 2.1° | 0.5° |
| C6 | C4 | C5 | S1 | 179.0° | 173.5° |
| C5 | N2 | C7 | C6 | 1.5° | 2.2° |
| C5 | N2 | C7 | H5 | 180.0° | 180.0° |
| C5 | N2 | C7 | C9 | 178.5° | 177.6° |
| N2 | C5 | S1 | C27 | 69.3° | 87.3° |
| C6 | C7 | N2 | C9 | 180.0° | 179.7° |
| C6 | C7 | N2 | H5 | 178.5° | 177.8° |
| C7 | C6 | C8 | C10 | 0.4° | 0.9° |
| C7 | C6 | C8 | H6 | 179.6° | 179.1° |
| C6 | C7 | C9 | C11 | 0.0° | 0.1° |
| C6 | C7 | C9 | H7 | 180.0° | 179.9° |
| C8 | C6 | C7 | N2 | 179.8° | 179.1° |
| C8 | C6 | C7 | C9 | 0.2° | 0.7° |
| C6 | C8 | C10 | H6 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.3° | 0.5° |
| C6 | C8 | C10 | H8 | 179.6° | 179.5° |
| N2 | C7 | C9 | C11 | 180.0° | 179.8° |
| N2 | C7 | C9 | H7 | 0.0° | 0.1° |
| C7 | N2 | C5 | S1 | 177.3° | 173.7° |
| H5 | N2 | C7 | C9 | 1.5° | 2.4° |
| H5 | N2 | C5 | S1 | 2.8° | 6.3° |
| C7 | C9 | C11 | H7 | 180.0° | 179.9° |
| C7 | C9 | C11 | C10 | 0.1° | 0.5° |
| C7 | C9 | C11 | H9 | 179.9° | 179.4° |
| C8 | C10 | C11 | C9 | 0.1° | 0.3° |
| C8 | C10 | C11 | H8 | 180.0° | 179.9° |
| C8 | C10 | C11 | H9 | 179.9° | 179.7° |
| H6 | C8 | C10 | C11 | 179.7° | 179.5° |
| H6 | C8 | C10 | H8 | 0.4° | 0.5° |
| C9 | C11 | C10 | H9 | 180.0° | 180.0° |
| C9 | C11 | C10 | H8 | 179.8° | 179.8° |
| H7 | C9 | C11 | C10 | 179.9° | 179.4° |
| H7 | C9 | C11 | H9 | 0.1° | 0.6° |
| H8 | C10 | C11 | H9 | 0.1° | 0.2° |
| O4 | C16 | C12 | H15 | 119.9° | 120.0° |
| O4 | C16 | C12 | H16 | 119.9° | 120.0° |
| O4 | C16 | C12 | C13 | 106.2° | 180.0° |
| O4 | C16 | C12 | C17 | 12.5° | 60.0° |
| O4 | C16 | C12 | O3 | 133.3° | 60.0° |
| O4 | C16 | H15 | H16 | 120.3° | 120.0° |
| C16 | C12 | C13 | C17 | 119.8° | 120.0° |
| C16 | C12 | C13 | O3 | 121.4° | 120.0° |
| C16 | C12 | C13 | C14 | 155.4° | 174.8° |
| C16 | C12 | C17 | O3 | 121.7° | 120.0° |
| C16 | C12 | C13 | H10 | 85.3° | 65.2° |
| C16 | C12 | C13 | H11 | 36.0° | 54.8° |
| C16 | C12 | O3 | H14 | 180.0° | 55.0° |
| C12 | C16 | H15 | H16 | 120.3° | 120.0° |
| C16 | C12 | C17 | H17 | 180.0° | 52.3° |
| C16 | C12 | C17 | H18 | 60.0° | 67.7° |
| C16 | C12 | C17 | H19 | 60.0° | 172.3° |
| C12 | C16 | O4 | H20 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 119.4° | 120.0° |
| C12 | C13 | C14 | H11 | 119.4° | 120.0° |
| C13 | C12 | C17 | O3 | 118.9° | 120.0° |
| C12 | C13 | C14 | N3 | 89.5° | 174.0° |
| C12 | C13 | C14 | C15 | 153.7° | 66.8° |
| C12 | C13 | H10 | H11 | 121.9° | 120.0° |
| C12 | C13 | C14 | H12 | 32.4° | 53.7° |
| C13 | C12 | O3 | H14 | 59.5° | 65.0° |
| C13 | C12 | C16 | H15 | 13.7° | 60.0° |
| C13 | C12 | C16 | H16 | 133.9° | 60.0° |
| C13 | C12 | C17 | H17 | 60.6° | 172.4° |
| C13 | C12 | C17 | H18 | 179.4° | 52.4° |
| C13 | C12 | C17 | H19 | 59.4° | 67.7° |
| C14 | C13 | C12 | C17 | 84.9° | 65.2° |
| C14 | C13 | C12 | O3 | 33.9° | 54.8° |
| C13 | C14 | N3 | C15 | 117.9° | 119.8° |
| C13 | C14 | N3 | H12 | 121.3° | 120.3° |
| C13 | C14 | C15 | H12 | 121.0° | 120.4° |
| C13 | C14 | C15 | O2 | 71.0° | 150.9° |
| C14 | C13 | H10 | H11 | 121.9° | 120.0° |
| C13 | C14 | N3 | H13 | 33.5° | 148.8° |
| C13 | C14 | N3 | C2 | 146.5° | 31.2° |
| C13 | C14 | C15 | N4 | 108.9° | 29.1° |
| C17 | C12 | C13 | H10 | 34.5° | 54.9° |
| C17 | C12 | C13 | H11 | 155.8° | 174.9° |
| C17 | C12 | O3 | H14 | 58.8° | 175.0° |
| C17 | C12 | C16 | H15 | 132.4° | 180.0° |
| C17 | C12 | C16 | H16 | 107.3° | 60.0° |
| C12 | C17 | H17 | H18 | 120.0° | 120.0° |
| C12 | C17 | H17 | H19 | 120.0° | 120.0° |
| C12 | C17 | H18 | H19 | 120.0° | 120.0° |
| O3 | C12 | C13 | H10 | 153.3° | 174.8° |
| O3 | C12 | C13 | H11 | 85.4° | 65.1° |
| O3 | C12 | C16 | H15 | 106.8° | 60.0° |
| O3 | C12 | C16 | H16 | 13.4° | 180.0° |
| O3 | C12 | C17 | H17 | 58.3° | 67.7° |
| O3 | C12 | C17 | H18 | 61.7° | 172.3° |
| O3 | C12 | C17 | H19 | 178.3° | 52.3° |
| N3 | C14 | C15 | H12 | 121.0° | 119.8° |
| N3 | C14 | C15 | O2 | 171.1° | 89.3° |
| N3 | C14 | C13 | H10 | 151.2° | 66.0° |
| N3 | C14 | C13 | H11 | 29.9° | 54.0° |
| C14 | N3 | H13 | C2 | 180.0° | 180.0° |
| N3 | C14 | C15 | N4 | 9.1° | 90.7° |
| C14 | C15 | O2 | N4 | 179.8° | 180.0° |
| C15 | C14 | C13 | H10 | 34.3° | 53.2° |
| C15 | C14 | C13 | H11 | 87.0° | 173.2° |
| C15 | C14 | N3 | H13 | 84.4° | 29.0° |
| C14 | C15 | N4 | C18 | 179.6° | 178.0° |
| C14 | C15 | N4 | H21 | 0.4° | 2.0° |
| C15 | C14 | N3 | C2 | 95.6° | 151.0° |
| O2 | C15 | C14 | H12 | 50.1° | 30.5° |
| O2 | C15 | N4 | C18 | 0.2° | 2.0° |
| O2 | C15 | N4 | H21 | 179.8° | 178.0° |
| H10 | C13 | C14 | H12 | 87.0° | 173.6° |
| H11 | C13 | C14 | H12 | 151.7° | 66.3° |
| H12 | C14 | N3 | H13 | 154.8° | 90.9° |
| H12 | C14 | N3 | C2 | 25.2° | 89.1° |
| H12 | C14 | C15 | N4 | 130.1° | 149.5° |
| H15 | C16 | O4 | H20 | 60.1° | 60.0° |
| H16 | C16 | O4 | H20 | 60.1° | 60.0° |
| H17 | C17 | H18 | H19 | 120.0° | 120.0° |
| C18 | N4 | H21 | C15 | 180.0° | 180.0° |
| N4 | C18 | C19 | C20 | 123.1° | 120.0° |
| N4 | C18 | C19 | H22 | 119.5° | 120.0° |
| N4 | C18 | C20 | H22 | 120.1° | 119.9° |
| N4 | C18 | C19 | O5 | 91.7° | 109.2° |
| N4 | C18 | C20 | H23 | 180.0° | 60.0° |
| N4 | C18 | C20 | H24 | 60.0° | 180.0° |
| N4 | C18 | C20 | H25 | 60.0° | 60.0° |
| N4 | C18 | C19 | N5 | 89.5° | 70.9° |
| H21 | N4 | C18 | C19 | 34.3° | 78.9° |
| H21 | N4 | C18 | C20 | 87.0° | 41.2° |
| H21 | N4 | C18 | H22 | 153.5° | 161.1° |
| C19 | C18 | C20 | H22 | 117.8° | 120.0° |
| C18 | C19 | O5 | N5 | 178.7° | 180.0° |
| C19 | C18 | C20 | H23 | 57.8° | 60.1° |
| C19 | C18 | C20 | H24 | 177.8° | 59.9° |
| C19 | C18 | C20 | H25 | 62.2° | 179.9° |
| C18 | C19 | N5 | C21 | 179.4° | 179.4° |
| C18 | C19 | N5 | H26 | 0.6° | 0.6° |
| C19 | C18 | N4 | C15 | 145.7° | 101.2° |
| C20 | C18 | C19 | O5 | 145.2° | 10.9° |
| C18 | C20 | H23 | H24 | 120.0° | 120.0° |
| C18 | C20 | H23 | H25 | 120.0° | 120.0° |
| C18 | C20 | H24 | H25 | 120.0° | 120.0° |
| C20 | C18 | N4 | C15 | 93.0° | 138.8° |
| C20 | C18 | C19 | N5 | 33.5° | 169.1° |
| H22 | C18 | C19 | O5 | 27.7° | 130.8° |
| H22 | C18 | C20 | H23 | 59.9° | 180.0° |
| H22 | C18 | C20 | H24 | 60.1° | 60.0° |
| H22 | C18 | C20 | H25 | 179.9° | 60.0° |
| H22 | C18 | N4 | C15 | 26.5° | 18.9° |
| H22 | C18 | C19 | N5 | 151.0° | 49.2° |
| O5 | C19 | N5 | C21 | 0.6° | 0.6° |
| O5 | C19 | N5 | H26 | 179.4° | 179.4° |
| H23 | C20 | H24 | H25 | 120.0° | 120.0° |
| C21 | N5 | H26 | C19 | 180.0° | 180.0° |
| N5 | C21 | C22 | C24 | 127.9° | 120.4° |
| N5 | C21 | C22 | H27 | 116.0° | 119.8° |
| N5 | C21 | C24 | H27 | 123.2° | 120.0° |
| N5 | C21 | C22 | C23 | 34.7° | 60.0° |
| N5 | C21 | C22 | O6 | 85.5° | 60.1° |
| N5 | C21 | C22 | H28 | 154.4° | 180.0° |
| N5 | C21 | C24 | O7 | 164.2° | 33.4° |
| N5 | C21 | C24 | N6 | 16.2° | 146.6° |
| H26 | N5 | C21 | C22 | 92.7° | 74.4° |
| H26 | N5 | C21 | C24 | 145.8° | 45.7° |
| H26 | N5 | C21 | H27 | 23.0° | 165.8° |
| C22 | C21 | C24 | H27 | 116.0° | 119.8° |
| C21 | C22 | C23 | O6 | 118.7° | 120.0° |
| C21 | C22 | C23 | H28 | 119.9° | 120.0° |
| C21 | C22 | O6 | H28 | 119.5° | 119.9° |
| C21 | C22 | C23 | H29 | 180.0° | 60.0° |
| C21 | C22 | C23 | H30 | 60.0° | 180.0° |
| C21 | C22 | C23 | H31 | 60.0° | 60.0° |
| C21 | C22 | O6 | H32 | 50.6° | 60.0° |
| C22 | C21 | C24 | O7 | 43.4° | 153.6° |
| C22 | C21 | N5 | C19 | 87.3° | 105.6° |
| C22 | C21 | C24 | N6 | 137.0° | 26.4° |
| C24 | C21 | C22 | C23 | 162.6° | 179.6° |
| C24 | C21 | C22 | O6 | 42.4° | 60.4° |
| C24 | C21 | C22 | H28 | 77.7° | 59.6° |
| C21 | C24 | O7 | N6 | 179.6° | 180.0° |
| C21 | C24 | N6 | C25 | 179.2° | 179.0° |
| C21 | C24 | N6 | H33 | 0.8° | 1.0° |
| C24 | C21 | N5 | C19 | 34.2° | 134.3° |
| H27 | C21 | C22 | C23 | 81.4° | 59.8° |
| H27 | C21 | C22 | O6 | 158.4° | 179.8° |
| H27 | C21 | C22 | H28 | 38.3° | 60.2° |
| H27 | C21 | C24 | O7 | 72.6° | 86.6° |
| H27 | C21 | N5 | C19 | 157.0° | 14.2° |
| H27 | C21 | C24 | N6 | 107.0° | 93.4° |
| C23 | C22 | O6 | H28 | 120.6° | 120.1° |
| C22 | C23 | H29 | H30 | 120.0° | 120.0° |
| C22 | C23 | H29 | H31 | 120.0° | 119.9° |
| C22 | C23 | H30 | H31 | 120.0° | 119.9° |
| C23 | C22 | O6 | H32 | 170.5° | 60.0° |
| O6 | C22 | C23 | H29 | 61.2° | 180.0° |
| O6 | C22 | C23 | H30 | 58.7° | 60.0° |
| O6 | C22 | C23 | H31 | 178.8° | 60.0° |
| H28 | C22 | C23 | H29 | 60.1° | 60.0° |
| H28 | C22 | C23 | H30 | 179.9° | 60.0° |
| H28 | C22 | C23 | H31 | 59.9° | 180.0° |
| H28 | C22 | O6 | H32 | 68.9° | 179.9° |
| H29 | C23 | H30 | H31 | 120.0° | 120.1° |
| O7 | C24 | N6 | C25 | 0.4° | 1.0° |
| O7 | C24 | N6 | H33 | 179.5° | 178.9° |
| C25 | N6 | H33 | C24 | 180.0° | 180.0° |
| N6 | C25 | C26 | C27 | 112.1° | 119.2° |
| N6 | C25 | C26 | H34 | 124.3° | 121.0° |
| N6 | C25 | C27 | H34 | 119.8° | 121.6° |
| N6 | C25 | C26 | O8 | 1.0° | 11.1° |
| N6 | C25 | C27 | S1 | 90.1° | 124.8° |
| N6 | C25 | C27 | H35 | 150.7° | 115.5° |
| N6 | C25 | C27 | H36 | 29.1° | 5.3° |
| N6 | C25 | C26 | N7 | 179.7° | 168.8° |
| H33 | N6 | C25 | C26 | 24.3° | 103.1° |
| H33 | N6 | C25 | C27 | 92.8° | 139.5° |
| H33 | N6 | C25 | H34 | 148.2° | 17.8° |
| C26 | C25 | C27 | H34 | 123.8° | 119.6° |
| C25 | C26 | O8 | N7 | 179.4° | 179.9° |
| C26 | C25 | C27 | S1 | 26.4° | 6.0° |
| C26 | C25 | C27 | H35 | 92.8° | 125.7° |
| C26 | C25 | C27 | H36 | 145.5° | 113.6° |
| C25 | C26 | N7 | C28 | 180.0° | 157.0° |
| C25 | C26 | N7 | C32 | 0.4° | 25.2° |
| C26 | C25 | N6 | C24 | 155.7° | 77.0° |
| C27 | C25 | C26 | O8 | 113.1° | 108.1° |
| C25 | C27 | S1 | H35 | 119.1° | 119.7° |
| C25 | C27 | S1 | H36 | 119.2° | 119.7° |
| C25 | C27 | H35 | H36 | 122.4° | 120.8° |
| C25 | C27 | S1 | C5 | 134.1° | 176.5° |
| C27 | C25 | N6 | C24 | 87.2° | 40.5° |
| C27 | C25 | C26 | N7 | 67.5° | 72.0° |
| H34 | C25 | C26 | O8 | 123.4° | 132.1° |
| H34 | C25 | C27 | S1 | 150.1° | 113.5° |
| H34 | C25 | C27 | H35 | 31.0° | 6.1° |
| H34 | C25 | C27 | H36 | 90.7° | 126.9° |
| H34 | C25 | N6 | C24 | 31.8° | 162.1° |
| H34 | C25 | C26 | N7 | 56.0° | 47.8° |
| O8 | C26 | N7 | C28 | 0.6° | 23.1° |
| O8 | C26 | N7 | C32 | 179.8° | 154.7° |
| S1 | C27 | H35 | H36 | 122.4° | 120.6° |
| H35 | C27 | S1 | C5 | 106.7° | 63.8° |
| H36 | C27 | S1 | C5 | 15.0° | 56.8° |
| C28 | N7 | C32 | C26 | 179.7° | 178.1° |
| N7 | C28 | C29 | C30 | 119.9° | 117.3° |
| N7 | C28 | C29 | H37 | 121.9° | 120.8° |
| N7 | C28 | C30 | H37 | 119.0° | 120.2° |
| N7 | C28 | C29 | O9 | 153.5° | 50.4° |
| N7 | C28 | C30 | C31 | 20.0° | 14.3° |
| N7 | C28 | C30 | H38 | 139.2° | 133.3° |
| N7 | C28 | C30 | H39 | 99.2° | 104.6° |
| C28 | N7 | C32 | C31 | 5.1° | 20.7° |
| C28 | N7 | C32 | H41 | 124.8° | 140.1° |
| C28 | N7 | C32 | H42 | 114.7° | 98.8° |
| N7 | C28 | C29 | N8 | 26.3° | 129.6° |
| C32 | N7 | C28 | C29 | 104.1° | 96.6° |
| C32 | N7 | C28 | C30 | 15.9° | 22.0° |
| C32 | N7 | C28 | H37 | 134.4° | 142.5° |
| N7 | C32 | C31 | C30 | 7.6° | 11.1° |
| N7 | C32 | C31 | H41 | 119.8° | 119.4° |
| N7 | C32 | C31 | H42 | 119.7° | 119.5° |
| N7 | C32 | C31 | O10 | 127.5° | 108.2° |
| N7 | C32 | C31 | H40 | 110.6° | 130.4° |
| N7 | C32 | H41 | H42 | 120.7° | 121.1° |
| C29 | C28 | C30 | H37 | 118.4° | 121.6° |
| C28 | C29 | O9 | N8 | 179.8° | 180.0° |
| C29 | C28 | C30 | C31 | 102.7° | 103.8° |
| C29 | C28 | C30 | H38 | 16.5° | 15.2° |
| C29 | C28 | C30 | H39 | 138.2° | 137.2° |
| C28 | C29 | N8 | C33 | 179.7° | 175.4° |
| C28 | C29 | N8 | H44 | 0.3° | 4.7° |
| C29 | C28 | N7 | C26 | 75.7° | 85.3° |
| C30 | C28 | C29 | O9 | 86.7° | 66.8° |
| C28 | C30 | C31 | H38 | 119.2° | 119.0° |
| C28 | C30 | C31 | H39 | 119.2° | 119.0° |
| C28 | C30 | H38 | H39 | 122.4° | 122.0° |
| C28 | C30 | C31 | C32 | 16.6° | 1.9° |
| C28 | C30 | C31 | O10 | 136.5° | 121.2° |
| C28 | C30 | C31 | H40 | 101.7° | 117.4° |
| C30 | C28 | N7 | C26 | 164.4° | 156.2° |
| C30 | C28 | C29 | N8 | 93.6° | 113.1° |
| H37 | C28 | C29 | O9 | 31.6° | 171.2° |
| H37 | C28 | C30 | C31 | 139.0° | 134.6° |
| H37 | C28 | C30 | H38 | 101.9° | 106.5° |
| H37 | C28 | C30 | H39 | 19.8° | 15.6° |
| H37 | C28 | N7 | C26 | 45.9° | 35.6° |
| H37 | C28 | C29 | N8 | 148.2° | 8.8° |
| O9 | C29 | N8 | C33 | 0.0° | 4.7° |
| O9 | C29 | N8 | H44 | 179.9° | 175.2° |
| C31 | C30 | H38 | H39 | 122.4° | 121.9° |
| C30 | C31 | C32 | O10 | 119.9° | 119.2° |
| C30 | C31 | C32 | H40 | 118.2° | 119.3° |
| C30 | C31 | O10 | H40 | 121.0° | 121.5° |
| C30 | C31 | C32 | H41 | 112.2° | 130.5° |
| C30 | C31 | C32 | H42 | 127.4° | 108.4° |
| C30 | C31 | O10 | H43 | 180.0° | 180.0° |
| H38 | C30 | C31 | C32 | 135.8° | 120.9° |
| H38 | C30 | C31 | O10 | 104.4° | 119.8° |
| H38 | C30 | C31 | H40 | 17.5° | 1.6° |
| H39 | C30 | C31 | C32 | 102.6° | 117.1° |
| H39 | C30 | C31 | O10 | 17.3° | 2.2° |
| H39 | C30 | C31 | H40 | 139.2° | 123.6° |
| C32 | C31 | O10 | H40 | 121.1° | 121.5° |
| C31 | C32 | H41 | H42 | 120.7° | 121.1° |
| C32 | C31 | O10 | H43 | 62.0° | 63.0° |
| C31 | C32 | N7 | C26 | 175.2° | 157.5° |
| O10 | C31 | C32 | H41 | 7.7° | 11.3° |
| O10 | C31 | C32 | H42 | 112.8° | 132.4° |
| H40 | C31 | C32 | H41 | 129.7° | 110.2° |
| H40 | C31 | C32 | H42 | 9.2° | 10.9° |
| H40 | C31 | O10 | H43 | 59.1° | 58.6° |
| H41 | C32 | N7 | C26 | 55.5° | 38.1° |
| H42 | C32 | N7 | C26 | 65.0° | 83.1° |
| C33 | N8 | H44 | C29 | 180.0° | 179.9° |
| N8 | C33 | C34 | C35 | 120.0° | 119.7° |
| N8 | C33 | C34 | H45 | 120.6° | 119.8° |
| N8 | C33 | C35 | H45 | 119.3° | 120.4° |
| N8 | C33 | C34 | O11 | 138.6° | 50.8° |
| N8 | C33 | C35 | H46 | 180.0° | 70.0° |
| N8 | C33 | C35 | H47 | 60.0° | 170.0° |
| N8 | C33 | C35 | H48 | 60.0° | 50.0° |
| N8 | C33 | C34 | N1 | 41.7° | 129.1° |
| H44 | N8 | C33 | C34 | 94.9° | 105.9° |
| H44 | N8 | C33 | C35 | 25.3° | 134.4° |
| H44 | N8 | C33 | H45 | 144.4° | 13.9° |
| C34 | C33 | C35 | H45 | 119.8° | 120.4° |
| C33 | C34 | O11 | N1 | 179.8° | 179.9° |
| C34 | C33 | C35 | H46 | 59.1° | 49.2° |
| C34 | C33 | C35 | H47 | 179.1° | 70.8° |
| C34 | C33 | C35 | H48 | 60.9° | 169.2° |
| C34 | C33 | N8 | C29 | 85.1° | 74.2° |
| C35 | C33 | C34 | O11 | 101.5° | 68.9° |
| C33 | C35 | H46 | H47 | 120.0° | 120.0° |
| C33 | C35 | H46 | H48 | 120.0° | 120.0° |
| C33 | C35 | H47 | H48 | 120.0° | 120.0° |
| C35 | C33 | C34 | N1 | 78.3° | 111.1° |
| C35 | C33 | N8 | C29 | 154.7° | 45.5° |
| H45 | C33 | C34 | O11 | 18.0° | 170.6° |
| H45 | C33 | C35 | H46 | 60.7° | 169.6° |
| H45 | C33 | C35 | H47 | 59.3° | 49.6° |
| H45 | C33 | C35 | H48 | 179.4° | 70.4° |
| H45 | C33 | C34 | N1 | 162.2° | 9.3° |
| H45 | C33 | N8 | C29 | 35.6° | 166.0° |
| H46 | C35 | H47 | H48 | 120.0° | 120.0° |
