PRD_000407
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | O3 | sing | 1.43Å | 1.44Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.48Å | 1.48Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.24Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | C6 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | C5 | sing | 1.53Å | 1.51Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | C5 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| O5 | C6 | sing | 1.43Å | 1.44Å | |
| O5 | C14 | sing | 1.35Å | 1.39Å | |
| C14 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| N4 | C19 | sing | 1.47Å | 1.46Å | |
| N4 | C23 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.54Å | 1.53Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O6 | doub | 1.21Å | 1.25Å | |
| C21 | C22 | sing | 1.55Å | 1.49Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.55Å | 1.51Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | C24 | sing | 1.47Å | 1.47Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | doub | 1.21Å | 1.24Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | C29 | sing | 1.53Å | 1.48Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| N6 | C30 | sing | 1.46Å | 1.46Å | |
| N6 | H43 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.55Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | O8 | doub | 1.21Å | 1.24Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | H50 | sing | 1.09Å | 1.10Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| N7 | H52 | sing | 0.97Å | 1.00Å | |
| N7 | H53 | sing | 0.97Å | 1.00Å | |
| C2 | N3 | sing | 1.36Å | 1.34Å | |
| C10 | N4 | sing | 1.47Å | 1.47Å | |
| C31 | N7 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.37Å | 1.33Å | |
| C20 | N5 | sing | 1.35Å | 1.32Å | |
| C25 | N6 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 118.6° | 122.8° |
| N1 | C1 | C2 | 109.7° | 108.3° |
| N1 | C1 | C3 | 109.6° | 109.7° |
| N1 | C1 | H2 | 109.5° | 109.7° |
| C1 | N1 | C7 | 122.8° | 114.4° |
| H1 | N1 | C7 | 118.6° | 122.8° |
| C2 | C1 | C3 | 110.8° | 109.7° |
| C2 | C1 | H2 | 108.7° | 109.7° |
| C1 | C2 | O1 | 120.7° | 120.8° |
| C1 | C2 | N3 | 115.7° | 118.5° |
| C3 | C1 | H2 | 108.6° | 109.7° |
| C1 | C3 | C4 | 112.2° | 109.5° |
| C1 | C3 | H3 | 108.8° | 109.4° |
| C1 | C3 | H4 | 108.8° | 109.5° |
| O1 | C2 | N3 | 123.6° | 120.7° |
| C4 | C3 | H3 | 108.8° | 109.4° |
| C4 | C3 | H4 | 108.8° | 109.5° |
| C3 | C4 | O2 | 120.9° | 120.0° |
| C3 | C4 | N2 | 116.6° | 120.0° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| O2 | C4 | N2 | 122.5° | 120.0° |
| C4 | N2 | H5 | 120.0° | 120.0° |
| C4 | N2 | H6 | 120.0° | 120.0° |
| H5 | N2 | H6 | 120.0° | 119.9° |
| O3 | C5 | H7 | 109.9° | 109.5° |
| C5 | O3 | H9 | 109.5° | 114.0° |
| O3 | C5 | C10 | 109.1° | 109.5° |
| O3 | C5 | C11 | 111.3° | 109.5° |
| H7 | C5 | C10 | 108.8° | 109.4° |
| H7 | C5 | C11 | 108.6° | 109.5° |
| C11 | N3 | H8 | 118.7° | 121.9° |
| N3 | C11 | C5 | 109.8° | 109.7° |
| N3 | C11 | C12 | 107.9° | 108.1° |
| N3 | C11 | H18 | 110.7° | 109.8° |
| C11 | N3 | C2 | 122.6° | 116.1° |
| H8 | N3 | C2 | 118.7° | 122.0° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | C9 | 108.2° | 109.5° |
| H10 | C6 | O5 | 108.2° | 109.4° |
| H11 | C6 | C9 | 108.2° | 109.5° |
| H11 | C6 | O5 | 108.2° | 109.5° |
| O4 | C7 | C8 | 121.7° | 120.9° |
| O4 | C7 | N1 | 123.7° | 120.9° |
| C7 | C8 | H12 | 108.3° | 109.5° |
| C7 | C8 | H13 | 108.3° | 109.5° |
| C7 | C8 | C9 | 114.0° | 109.4° |
| C8 | C7 | N1 | 114.6° | 118.2° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H12 | C8 | C9 | 108.4° | 109.5° |
| H13 | C8 | C9 | 108.3° | 109.5° |
| C6 | C9 | C8 | 113.5° | 109.5° |
| C6 | C9 | H14 | 108.5° | 109.5° |
| C6 | C9 | H15 | 108.4° | 109.5° |
| C9 | C6 | O5 | 114.4° | 109.5° |
| C8 | C9 | H14 | 108.4° | 109.4° |
| C8 | C9 | H15 | 108.4° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| C5 | C10 | H16 | 108.7° | 109.5° |
| C5 | C10 | H17 | 108.7° | 109.5° |
| C10 | C5 | C11 | 109.1° | 109.5° |
| C5 | C10 | N4 | 112.6° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | N4 | 108.7° | 109.5° |
| H17 | C10 | N4 | 108.7° | 109.4° |
| C5 | C11 | C12 | 108.4° | 109.8° |
| C5 | C11 | H18 | 109.9° | 109.7° |
| C12 | C11 | H18 | 110.0° | 109.8° |
| C11 | C12 | H19 | 109.3° | 109.6° |
| C11 | C12 | H20 | 109.3° | 109.6° |
| C11 | C12 | C13 | 110.2° | 108.6° |
| H19 | C12 | H20 | 109.5° | 109.6° |
| H19 | C12 | C13 | 109.3° | 109.6° |
| H20 | C12 | C13 | 109.3° | 109.8° |
| C12 | C13 | C16 | 119.5° | 120.0° |
| C12 | C13 | C15 | 121.2° | 119.9° |
| C16 | C13 | C15 | 118.5° | 120.2° |
| C13 | C16 | H22 | 119.3° | 120.0° |
| C13 | C16 | C18 | 121.4° | 120.0° |
| C6 | O5 | C14 | 109.1° | 117.0° |
| O5 | C14 | C18 | 118.6° | 119.7° |
| O5 | C14 | C17 | 121.0° | 120.4° |
| C18 | C14 | C17 | 120.2° | 119.9° |
| C14 | C18 | C16 | 119.9° | 119.9° |
| C14 | C18 | H24 | 120.1° | 120.0° |
| C13 | C15 | H21 | 119.5° | 120.0° |
| C13 | C15 | C17 | 121.0° | 120.0° |
| H21 | C15 | C17 | 119.5° | 120.0° |
| H22 | C16 | C18 | 119.3° | 119.9° |
| C14 | C17 | C15 | 119.0° | 119.9° |
| C14 | C17 | H23 | 120.5° | 120.1° |
| C15 | C17 | H23 | 120.5° | 120.0° |
| C16 | C18 | H24 | 120.1° | 120.0° |
| C19 | N4 | C23 | 111.1° | 108.6° |
| N4 | C19 | C20 | 116.2° | 109.9° |
| N4 | C19 | C21 | 102.3° | 107.2° |
| N4 | C19 | H25 | 109.9° | 109.9° |
| C19 | N4 | C10 | 121.5° | 111.0° |
| N4 | C23 | C22 | 102.6° | 104.8° |
| N4 | C23 | H30 | 111.2° | 110.4° |
| N4 | C23 | H31 | 111.2° | 110.3° |
| C23 | N4 | C10 | 124.7° | 111.0° |
| C20 | C19 | C21 | 110.2° | 109.9° |
| C20 | C19 | H25 | 108.9° | 109.9° |
| C19 | C20 | O6 | 122.4° | 120.0° |
| C19 | C20 | N5 | 113.9° | 120.0° |
| C21 | C19 | H25 | 109.0° | 110.0° |
| C19 | C21 | C22 | 101.7° | 103.0° |
| C19 | C21 | H26 | 111.4° | 110.7° |
| C19 | C21 | H27 | 111.4° | 110.7° |
| O6 | C20 | N5 | 123.6° | 120.0° |
| C22 | C21 | H26 | 111.4° | 110.7° |
| C22 | C21 | H27 | 111.4° | 110.7° |
| C21 | C22 | C23 | 104.1° | 101.7° |
| C21 | C22 | H28 | 110.8° | 110.9° |
| C21 | C22 | H29 | 110.8° | 111.0° |
| H26 | C21 | H27 | 109.5° | 110.8° |
| C23 | C22 | H28 | 110.8° | 111.0° |
| C23 | C22 | H29 | 110.8° | 111.0° |
| C22 | C23 | H30 | 111.2° | 110.4° |
| C22 | C23 | H31 | 111.2° | 110.4° |
| H28 | C22 | H29 | 109.5° | 110.9° |
| H30 | C23 | H31 | 109.4° | 110.4° |
| C24 | N5 | H32 | 118.6° | 120.0° |
| N5 | C24 | C25 | 98.9° | 109.5° |
| N5 | C24 | C26 | 115.4° | 109.5° |
| N5 | C24 | H33 | 112.7° | 109.5° |
| C24 | N5 | C20 | 122.8° | 120.0° |
| H32 | N5 | C20 | 118.6° | 120.0° |
| C25 | C24 | C26 | 105.3° | 109.5° |
| C25 | C24 | H33 | 112.1° | 109.4° |
| C24 | C25 | O7 | 119.9° | 120.0° |
| C24 | C25 | N6 | 116.8° | 120.1° |
| C26 | C24 | H33 | 111.5° | 109.4° |
| C24 | C26 | C27 | 111.1° | 109.4° |
| C24 | C26 | C28 | 109.1° | 109.4° |
| C24 | C26 | H34 | 108.6° | 109.5° |
| O7 | C25 | N6 | 123.0° | 120.0° |
| C27 | C26 | C28 | 110.2° | 109.5° |
| C27 | C26 | H34 | 108.9° | 109.5° |
| C26 | C27 | C29 | 112.9° | 109.5° |
| C26 | C27 | H35 | 108.6° | 109.4° |
| C26 | C27 | H36 | 108.6° | 109.5° |
| C28 | C26 | H34 | 108.8° | 109.5° |
| C26 | C28 | H37 | 109.5° | 109.5° |
| C26 | C28 | H38 | 109.5° | 109.5° |
| C26 | C28 | H39 | 109.5° | 109.4° |
| C29 | C27 | H35 | 108.6° | 109.5° |
| C29 | C27 | H36 | 108.6° | 109.5° |
| C27 | C29 | H40 | 109.5° | 109.5° |
| C27 | C29 | H41 | 109.4° | 109.5° |
| C27 | C29 | H42 | 109.5° | 109.5° |
| H35 | C27 | H36 | 109.5° | 109.4° |
| H37 | C28 | H38 | 109.5° | 109.5° |
| H37 | C28 | H39 | 109.5° | 109.5° |
| H38 | C28 | H39 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.5° |
| H40 | C29 | H42 | 109.5° | 109.5° |
| H41 | C29 | H42 | 109.5° | 109.5° |
| C30 | N6 | H43 | 120.1° | 119.9° |
| N6 | C30 | C31 | 111.0° | 109.5° |
| N6 | C30 | C32 | 111.9° | 109.5° |
| N6 | C30 | H44 | 107.7° | 109.4° |
| C30 | N6 | C25 | 119.7° | 120.1° |
| H43 | N6 | C25 | 120.2° | 120.0° |
| C31 | C30 | C32 | 112.3° | 109.4° |
| C31 | C30 | H44 | 106.9° | 109.5° |
| C30 | C31 | O8 | 121.2° | 120.0° |
| C30 | C31 | N7 | 116.4° | 120.0° |
| C32 | C30 | H44 | 106.7° | 109.4° |
| C30 | C32 | C33 | 109.8° | 109.5° |
| C30 | C32 | C34 | 111.2° | 109.5° |
| C30 | C32 | H45 | 108.1° | 109.5° |
| O8 | C31 | N7 | 122.3° | 120.0° |
| C33 | C32 | C34 | 110.9° | 109.4° |
| C33 | C32 | H45 | 108.5° | 109.5° |
| C32 | C33 | H46 | 109.5° | 109.5° |
| C32 | C33 | H47 | 109.5° | 109.4° |
| C32 | C33 | H48 | 109.5° | 109.5° |
| C34 | C32 | H45 | 108.3° | 109.5° |
| C32 | C34 | H49 | 109.5° | 109.4° |
| C32 | C34 | H50 | 109.5° | 109.5° |
| C32 | C34 | H51 | 109.5° | 109.5° |
| H46 | C33 | H47 | 109.5° | 109.5° |
| H46 | C33 | H48 | 109.4° | 109.5° |
| H47 | C33 | H48 | 109.4° | 109.5° |
| H49 | C34 | H50 | 109.4° | 109.5° |
| H49 | C34 | H51 | 109.5° | 109.5° |
| H50 | C34 | H51 | 109.5° | 109.5° |
| H52 | N7 | H53 | 120.0° | 120.1° |
| H52 | N7 | C31 | 120.0° | 120.0° |
| H53 | N7 | C31 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C7 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 121.1° | 119.7° |
| N1 | C1 | C2 | H2 | 119.7° | 119.8° |
| N1 | C1 | C3 | H2 | 119.6° | 120.6° |
| N1 | C1 | C2 | O1 | 75.0° | 124.5° |
| N1 | C1 | C3 | C4 | 58.1° | 173.6° |
| N1 | C1 | C3 | H3 | 62.3° | 53.7° |
| N1 | C1 | C3 | H4 | 178.5° | 66.3° |
| C1 | N1 | C7 | O4 | 0.9° | 0.2° |
| C1 | N1 | C7 | C8 | 179.4° | 179.8° |
| N1 | C1 | C2 | N3 | 104.7° | 55.5° |
| H1 | N1 | C1 | C2 | 48.1° | 19.2° |
| H1 | N1 | C1 | C3 | 73.7° | 100.4° |
| H1 | N1 | C1 | H2 | 167.2° | 139.0° |
| H1 | N1 | C7 | O4 | 179.1° | 179.5° |
| H1 | N1 | C7 | C8 | 0.6° | 0.5° |
| C2 | C1 | C3 | H2 | 119.3° | 120.6° |
| C1 | C2 | O1 | N3 | 179.7° | 180.0° |
| C2 | C1 | C3 | C4 | 179.2° | 67.5° |
| C2 | C1 | C3 | H3 | 58.8° | 172.5° |
| C2 | C1 | C3 | H4 | 60.4° | 52.5° |
| C1 | C2 | N3 | C11 | 179.3° | 179.2° |
| C1 | C2 | N3 | H8 | 0.7° | 0.8° |
| C2 | C1 | N1 | C7 | 131.9° | 160.5° |
| C3 | C1 | C2 | O1 | 46.1° | 4.8° |
| C1 | C3 | C4 | H3 | 120.4° | 119.9° |
| C1 | C3 | C4 | H4 | 120.4° | 120.0° |
| C1 | C3 | H3 | H4 | 118.8° | 120.0° |
| C1 | C3 | C4 | O2 | 77.2° | 5.9° |
| C1 | C3 | C4 | N2 | 100.5° | 174.0° |
| C3 | C1 | C2 | N3 | 134.2° | 175.1° |
| C3 | C1 | N1 | C7 | 106.3° | 79.9° |
| H2 | C1 | C2 | O1 | 165.3° | 115.7° |
| H2 | C1 | C3 | C4 | 61.5° | 53.0° |
| H2 | C1 | C3 | H3 | 178.1° | 66.9° |
| H2 | C1 | C3 | H4 | 58.9° | 173.1° |
| H2 | C1 | C2 | N3 | 15.0° | 64.3° |
| H2 | C1 | N1 | C7 | 12.7° | 40.7° |
| O1 | C2 | N3 | C11 | 0.4° | 0.8° |
| O1 | C2 | N3 | H8 | 179.6° | 179.2° |
| C4 | C3 | H3 | H4 | 118.7° | 120.0° |
| C3 | C4 | O2 | N2 | 177.6° | 179.9° |
| C3 | C4 | N2 | H5 | 177.7° | 0.1° |
| C3 | C4 | N2 | H6 | 2.3° | 180.0° |
| H3 | C3 | C4 | O2 | 162.4° | 114.0° |
| H3 | C3 | C4 | N2 | 19.9° | 66.1° |
| H4 | C3 | C4 | O2 | 43.2° | 125.9° |
| H4 | C3 | C4 | N2 | 139.0° | 54.0° |
| O2 | C4 | N2 | H5 | 0.0° | 180.0° |
| O2 | C4 | N2 | H6 | 180.0° | 0.1° |
| C4 | N2 | H5 | H6 | 180.0° | 179.9° |
| O3 | C5 | H7 | C10 | 119.4° | 119.9° |
| O3 | C5 | H7 | C11 | 121.9° | 120.0° |
| O3 | C5 | C11 | N3 | 60.2° | 60.0° |
| O3 | C5 | C10 | C11 | 121.8° | 120.0° |
| O3 | C5 | C10 | H16 | 20.6° | 60.0° |
| O3 | C5 | C10 | H17 | 98.4° | 179.9° |
| O3 | C5 | C11 | C12 | 57.5° | 58.6° |
| O3 | C5 | C11 | H18 | 177.8° | 179.3° |
| O3 | C5 | C10 | N4 | 141.1° | 60.0° |
| H7 | C5 | C11 | N3 | 178.7° | 180.0° |
| H7 | C5 | O3 | H9 | 60.8° | 179.9° |
| H7 | C5 | C10 | C11 | 118.4° | 120.0° |
| H7 | C5 | C10 | H16 | 99.3° | 180.0° |
| H7 | C5 | C10 | H17 | 141.7° | 60.0° |
| H7 | C5 | C11 | C12 | 63.5° | 61.4° |
| H7 | C5 | C11 | H18 | 56.7° | 59.3° |
| H7 | C5 | C10 | N4 | 21.2° | 60.0° |
| C11 | N3 | H8 | C2 | 180.0° | 180.0° |
| N3 | C11 | C5 | C10 | 60.2° | 60.0° |
| N3 | C11 | C5 | C12 | 117.7° | 118.6° |
| N3 | C11 | C5 | H18 | 122.1° | 120.7° |
| N3 | C11 | C12 | H18 | 120.9° | 119.7° |
| N3 | C11 | C12 | H19 | 79.9° | 113.2° |
| N3 | C11 | C12 | H20 | 160.2° | 126.4° |
| N3 | C11 | C12 | C13 | 40.2° | 6.5° |
| H8 | N3 | C11 | C5 | 70.1° | 85.0° |
| H8 | N3 | C11 | C12 | 48.0° | 34.7° |
| H8 | N3 | C11 | H18 | 168.4° | 154.4° |
| H9 | O3 | C5 | C10 | 180.0° | 60.0° |
| H9 | O3 | C5 | C11 | 59.6° | 60.0° |
| H10 | C6 | H11 | C9 | 117.8° | 120.0° |
| H10 | C6 | H11 | O5 | 117.7° | 120.0° |
| H10 | C6 | C9 | O5 | 120.7° | 119.9° |
| H10 | C6 | C9 | C8 | 173.8° | 17.7° |
| H10 | C6 | C9 | H14 | 65.6° | 102.3° |
| H10 | C6 | C9 | H15 | 53.2° | 137.7° |
| H10 | C6 | O5 | C14 | 119.0° | 61.7° |
| H11 | C6 | C9 | O5 | 120.7° | 120.1° |
| H11 | C6 | C9 | C8 | 67.7° | 102.3° |
| H11 | C6 | C9 | H14 | 52.9° | 137.7° |
| H11 | C6 | C9 | H15 | 171.7° | 17.7° |
| H11 | C6 | O5 | C14 | 0.5° | 178.3° |
| O4 | C7 | C8 | N1 | 179.7° | 180.0° |
| O4 | C7 | C8 | H12 | 153.3° | 143.5° |
| O4 | C7 | C8 | H13 | 88.0° | 23.5° |
| O4 | C7 | C8 | C9 | 32.6° | 96.5° |
| C7 | C8 | H12 | H13 | 117.9° | 120.1° |
| C7 | C8 | H12 | C9 | 124.1° | 120.0° |
| C7 | C8 | H13 | C9 | 124.1° | 120.0° |
| C7 | C8 | C9 | C6 | 63.9° | 135.8° |
| C7 | C8 | C9 | H14 | 56.7° | 15.8° |
| C7 | C8 | C9 | H15 | 175.5° | 104.1° |
| H12 | C8 | H13 | C9 | 118.0° | 120.0° |
| H12 | C8 | C9 | C6 | 56.8° | 15.8° |
| H12 | C8 | C9 | H14 | 177.4° | 104.2° |
| H12 | C8 | C9 | H15 | 63.8° | 135.9° |
| H12 | C8 | C7 | N1 | 26.4° | 36.4° |
| H13 | C8 | C9 | C6 | 175.4° | 104.1° |
| H13 | C8 | C9 | H14 | 63.9° | 135.9° |
| H13 | C8 | C9 | H15 | 54.9° | 15.9° |
| H13 | C8 | C7 | N1 | 92.3° | 156.4° |
| C6 | C9 | C8 | H14 | 120.6° | 120.0° |
| C6 | C9 | C8 | H15 | 120.6° | 120.0° |
| C6 | C9 | H14 | H15 | 118.1° | 120.0° |
| C9 | C6 | O5 | C14 | 120.2° | 58.3° |
| C8 | C9 | H14 | H15 | 118.2° | 119.9° |
| C8 | C9 | C6 | O5 | 53.0° | 137.6° |
| C9 | C8 | C7 | N1 | 147.1° | 83.6° |
| H14 | C9 | C6 | O5 | 173.6° | 17.6° |
| H15 | C9 | C6 | O5 | 67.5° | 102.4° |
| C5 | C10 | H16 | H17 | 118.5° | 120.0° |
| C5 | C10 | H16 | N4 | 122.9° | 120.0° |
| C5 | C10 | H17 | N4 | 122.9° | 120.0° |
| C10 | C5 | C11 | C12 | 177.9° | 178.6° |
| C10 | C5 | C11 | H18 | 61.8° | 60.7° |
| C5 | C10 | N4 | C19 | 45.7° | 170.0° |
| C5 | C10 | N4 | C23 | 154.6° | 69.2° |
| H16 | C10 | H17 | N4 | 118.6° | 120.0° |
| H16 | C10 | C5 | C11 | 142.4° | 60.0° |
| H16 | C10 | N4 | C19 | 74.8° | 50.0° |
| H16 | C10 | N4 | C23 | 84.9° | 170.8° |
| H17 | C10 | C5 | C11 | 23.3° | 60.0° |
| H17 | C10 | N4 | C19 | 166.2° | 70.0° |
| H17 | C10 | N4 | C23 | 34.2° | 50.8° |
| C5 | C11 | C12 | H18 | 120.2° | 120.7° |
| C5 | C11 | C12 | H19 | 39.0° | 6.4° |
| C5 | C11 | C12 | H20 | 80.8° | 114.0° |
| C5 | C11 | C12 | C13 | 159.1° | 126.1° |
| C5 | C11 | N3 | C2 | 109.9° | 95.0° |
| C11 | C5 | C10 | N4 | 97.2° | 180.0° |
| C11 | C12 | H19 | H20 | 119.7° | 120.4° |
| C11 | C12 | H19 | C13 | 120.6° | 119.1° |
| C11 | C12 | H20 | C13 | 120.6° | 119.2° |
| C11 | C12 | C13 | C16 | 102.1° | 101.6° |
| C11 | C12 | C13 | C15 | 67.6° | 78.1° |
| C12 | C11 | N3 | C2 | 132.1° | 145.3° |
| H18 | C11 | C12 | H19 | 159.2° | 127.1° |
| H18 | C11 | C12 | H20 | 39.4° | 6.7° |
| H18 | C11 | C12 | C13 | 80.7° | 113.2° |
| H18 | C11 | N3 | C2 | 11.7° | 25.6° |
| H19 | C12 | H20 | C13 | 119.7° | 120.4° |
| H19 | C12 | C13 | C16 | 18.0° | 138.6° |
| H19 | C12 | C13 | C15 | 172.3° | 41.6° |
| H20 | C12 | C13 | C16 | 137.9° | 18.2° |
| H20 | C12 | C13 | C15 | 52.5° | 162.0° |
| C12 | C13 | C16 | C15 | 169.9° | 179.8° |
| C12 | C13 | C15 | H21 | 12.1° | 0.8° |
| C12 | C13 | C16 | H22 | 11.5° | 0.8° |
| C12 | C13 | C15 | C17 | 167.9° | 179.3° |
| C12 | C13 | C16 | C18 | 168.5° | 179.3° |
| C13 | C16 | C18 | C14 | 0.2° | 0.1° |
| C16 | C13 | C15 | H21 | 178.2° | 179.5° |
| C13 | C16 | H22 | C18 | 180.0° | 179.9° |
| C16 | C13 | C15 | C17 | 1.9° | 0.5° |
| C13 | C16 | C18 | H24 | 179.8° | 180.0° |
| C6 | O5 | C14 | C18 | 22.0° | 76.7° |
| C6 | O5 | C14 | C17 | 153.2° | 103.6° |
| O5 | C14 | C18 | C17 | 175.2° | 179.7° |
| O5 | C14 | C17 | C15 | 174.1° | 179.6° |
| O5 | C14 | C17 | H23 | 6.0° | 0.3° |
| O5 | C14 | C18 | C16 | 173.7° | 179.6° |
| O5 | C14 | C18 | H24 | 6.2° | 0.3° |
| C14 | C18 | C16 | H22 | 179.8° | 180.0° |
| C18 | C14 | C17 | C15 | 1.0° | 0.7° |
| C18 | C14 | C17 | H23 | 179.0° | 179.3° |
| C14 | C18 | C16 | H24 | 180.0° | 180.0° |
| C13 | C15 | H21 | C17 | 180.0° | 179.9° |
| C15 | C13 | C16 | H22 | 178.6° | 179.4° |
| C13 | C15 | C17 | C14 | 0.7° | 0.1° |
| C13 | C15 | C17 | H23 | 179.4° | 179.9° |
| C15 | C13 | C16 | C18 | 1.4° | 0.5° |
| H21 | C15 | C17 | C14 | 179.4° | 179.9° |
| H21 | C15 | C17 | H23 | 0.6° | 0.0° |
| H22 | C16 | C18 | H24 | 0.2° | 0.0° |
| C14 | C17 | C15 | H23 | 180.0° | 180.0° |
| C17 | C14 | C18 | C16 | 1.5° | 0.7° |
| C17 | C14 | C18 | H24 | 178.6° | 179.3° |
| C19 | N4 | C23 | C10 | 161.5° | 122.2° |
| N4 | C19 | C20 | C21 | 115.7° | 117.8° |
| N4 | C19 | C20 | H25 | 124.8° | 121.1° |
| N4 | C19 | C21 | H25 | 116.3° | 119.5° |
| N4 | C19 | C20 | O6 | 15.0° | 0.0° |
| N4 | C19 | C21 | C22 | 37.7° | 22.3° |
| N4 | C19 | C21 | H26 | 156.5° | 140.7° |
| N4 | C19 | C21 | H27 | 81.0° | 96.1° |
| C19 | N4 | C23 | C22 | 6.1° | 24.1° |
| C19 | N4 | C23 | H30 | 112.8° | 94.7° |
| C19 | N4 | C23 | H31 | 125.0° | 142.9° |
| N4 | C19 | C20 | N5 | 161.3° | 180.0° |
| C23 | N4 | C19 | C20 | 100.4° | 120.4° |
| C23 | N4 | C19 | C21 | 19.7° | 1.0° |
| C23 | N4 | C19 | H25 | 135.4° | 118.6° |
| N4 | C23 | C22 | C21 | 30.3° | 37.1° |
| N4 | C23 | C22 | H30 | 118.9° | 118.8° |
| N4 | C23 | C22 | H31 | 118.9° | 118.8° |
| N4 | C23 | C22 | H28 | 88.8° | 80.9° |
| N4 | C23 | C22 | H29 | 149.5° | 155.2° |
| N4 | C23 | H30 | H31 | 123.2° | 122.3° |
| C20 | C19 | C21 | H25 | 119.5° | 121.1° |
| C19 | C20 | O6 | N5 | 175.8° | 180.0° |
| C20 | C19 | C21 | C22 | 86.4° | 97.2° |
| C20 | C19 | C21 | H26 | 32.3° | 21.2° |
| C20 | C19 | C21 | H27 | 154.9° | 144.4° |
| C19 | C20 | N5 | C24 | 175.1° | 174.2° |
| C19 | C20 | N5 | H32 | 4.9° | 5.8° |
| C20 | C19 | N4 | C10 | 97.4° | 117.3° |
| C21 | C19 | C20 | O6 | 100.7° | 117.8° |
| C19 | C21 | C22 | H26 | 118.7° | 118.4° |
| C19 | C21 | C22 | H27 | 118.7° | 118.4° |
| C19 | C21 | H26 | H27 | 123.7° | 123.2° |
| C19 | C21 | C22 | C23 | 42.6° | 35.7° |
| C19 | C21 | C22 | H28 | 76.6° | 82.4° |
| C19 | C21 | C22 | H29 | 161.7° | 153.8° |
| C21 | C19 | N4 | C10 | 142.5° | 123.3° |
| C21 | C19 | C20 | N5 | 83.0° | 62.2° |
| H25 | C19 | C20 | O6 | 139.7° | 121.1° |
| H25 | C19 | C21 | C22 | 154.1° | 141.8° |
| H25 | C19 | C21 | H26 | 87.2° | 99.8° |
| H25 | C19 | C21 | H27 | 35.3° | 23.4° |
| H25 | C19 | N4 | C10 | 26.8° | 3.7° |
| H25 | C19 | C20 | N5 | 36.5° | 58.9° |
| O6 | C20 | N5 | C24 | 8.7° | 5.8° |
| O6 | C20 | N5 | H32 | 171.3° | 174.2° |
| C22 | C21 | H26 | H27 | 123.6° | 123.3° |
| C21 | C22 | C23 | H28 | 119.1° | 118.0° |
| C21 | C22 | C23 | H29 | 119.2° | 118.1° |
| C21 | C22 | H28 | H29 | 122.5° | 123.8° |
| C21 | C22 | C23 | H30 | 88.6° | 81.8° |
| C21 | C22 | C23 | H31 | 149.2° | 155.9° |
| H26 | C21 | C22 | C23 | 161.3° | 154.0° |
| H26 | C21 | C22 | H28 | 42.2° | 36.0° |
| H26 | C21 | C22 | H29 | 79.5° | 87.9° |
| H27 | C21 | C22 | C23 | 76.2° | 82.7° |
| H27 | C21 | C22 | H28 | 164.7° | 159.2° |
| H27 | C21 | C22 | H29 | 43.0° | 35.4° |
| C23 | C22 | H28 | H29 | 122.5° | 123.9° |
| C22 | C23 | H30 | H31 | 123.2° | 122.3° |
| C22 | C23 | N4 | C10 | 167.6° | 146.3° |
| H28 | C22 | C23 | H30 | 152.3° | 160.2° |
| H28 | C22 | C23 | H31 | 30.1° | 37.8° |
| H29 | C22 | C23 | H30 | 30.6° | 36.3° |
| H29 | C22 | C23 | H31 | 91.6° | 86.0° |
| H30 | C23 | N4 | C10 | 48.7° | 27.5° |
| H31 | C23 | N4 | C10 | 73.5° | 94.8° |
| C24 | N5 | H32 | C20 | 180.0° | 180.0° |
| N5 | C24 | C25 | C26 | 119.5° | 120.0° |
| N5 | C24 | C25 | H33 | 119.0° | 120.0° |
| N5 | C24 | C26 | H33 | 130.3° | 120.0° |
| N5 | C24 | C25 | O7 | 71.1° | 19.6° |
| N5 | C24 | C26 | C27 | 68.5° | 175.9° |
| N5 | C24 | C26 | C28 | 169.8° | 64.1° |
| N5 | C24 | C26 | H34 | 51.3° | 55.9° |
| N5 | C24 | C25 | N6 | 103.9° | 160.5° |
| H32 | N5 | C24 | C25 | 48.0° | 25.6° |
| H32 | N5 | C24 | C26 | 63.7° | 94.5° |
| H32 | N5 | C24 | H33 | 166.6° | 145.5° |
| C25 | C24 | C26 | H33 | 121.9° | 120.0° |
| C24 | C25 | O7 | N6 | 174.6° | 179.9° |
| C25 | C24 | C26 | C27 | 176.3° | 64.1° |
| C25 | C24 | C26 | C28 | 62.0° | 55.9° |
| C25 | C24 | C26 | H34 | 56.6° | 175.9° |
| C24 | C25 | N6 | C30 | 178.6° | 173.3° |
| C24 | C25 | N6 | H43 | 1.4° | 6.8° |
| C25 | C24 | N5 | C20 | 132.0° | 154.4° |
| C26 | C24 | C25 | O7 | 48.4° | 100.5° |
| C24 | C26 | C27 | C28 | 121.1° | 119.9° |
| C24 | C26 | C27 | H34 | 119.6° | 120.0° |
| C24 | C26 | C28 | H34 | 118.4° | 120.0° |
| C24 | C26 | C27 | C29 | 55.0° | 65.4° |
| C24 | C26 | C27 | H35 | 65.5° | 174.6° |
| C24 | C26 | C27 | H36 | 175.5° | 54.6° |
| C24 | C26 | C28 | H37 | 180.0° | 66.5° |
| C24 | C26 | C28 | H38 | 60.0° | 173.5° |
| C24 | C26 | C28 | H39 | 60.0° | 53.5° |
| C26 | C24 | N5 | C20 | 116.3° | 85.5° |
| C26 | C24 | C25 | N6 | 136.6° | 79.5° |
| H33 | C24 | C25 | O7 | 169.9° | 139.6° |
| H33 | C24 | C26 | C27 | 61.8° | 55.9° |
| H33 | C24 | C26 | C28 | 59.9° | 175.9° |
| H33 | C24 | C26 | H34 | 178.4° | 64.1° |
| H33 | C24 | N5 | C20 | 13.4° | 34.4° |
| H33 | C24 | C25 | N6 | 15.1° | 40.5° |
| O7 | C25 | N6 | C30 | 6.6° | 6.8° |
| O7 | C25 | N6 | H43 | 173.4° | 173.2° |
| C27 | C26 | C28 | H34 | 119.4° | 120.0° |
| C26 | C27 | C29 | H35 | 120.5° | 120.0° |
| C26 | C27 | C29 | H36 | 120.5° | 120.1° |
| C26 | C27 | H35 | H36 | 118.4° | 120.0° |
| C27 | C26 | C28 | H37 | 57.8° | 53.5° |
| C27 | C26 | C28 | H38 | 177.8° | 66.6° |
| C27 | C26 | C28 | H39 | 62.2° | 173.5° |
| C26 | C27 | C29 | H40 | 180.0° | 177.6° |
| C26 | C27 | C29 | H41 | 60.0° | 57.6° |
| C26 | C27 | C29 | H42 | 60.0° | 62.4° |
| C28 | C26 | C27 | C29 | 66.1° | 174.6° |
| C28 | C26 | C27 | H35 | 173.4° | 54.6° |
| C28 | C26 | C27 | H36 | 54.4° | 65.3° |
| C26 | C28 | H37 | H38 | 120.0° | 120.0° |
| C26 | C28 | H37 | H39 | 120.0° | 120.0° |
| C26 | C28 | H38 | H39 | 120.0° | 119.9° |
| H34 | C26 | C27 | C29 | 174.5° | 54.6° |
| H34 | C26 | C27 | H35 | 54.0° | 65.4° |
| H34 | C26 | C27 | H36 | 64.9° | 174.7° |
| H34 | C26 | C28 | H37 | 61.6° | 173.5° |
| H34 | C26 | C28 | H38 | 58.4° | 53.5° |
| H34 | C26 | C28 | H39 | 178.4° | 66.5° |
| C29 | C27 | H35 | H36 | 118.5° | 120.0° |
| C27 | C29 | H40 | H41 | 120.0° | 120.0° |
| C27 | C29 | H40 | H42 | 120.0° | 120.0° |
| C27 | C29 | H41 | H42 | 120.0° | 120.0° |
| H35 | C27 | C29 | H40 | 59.5° | 62.4° |
| H35 | C27 | C29 | H41 | 179.5° | 177.6° |
| H35 | C27 | C29 | H42 | 60.5° | 57.6° |
| H36 | C27 | C29 | H40 | 59.5° | 57.6° |
| H36 | C27 | C29 | H41 | 60.5° | 62.4° |
| H36 | C27 | C29 | H42 | 179.5° | 177.6° |
| H37 | C28 | H38 | H39 | 120.0° | 120.0° |
| H40 | C29 | H41 | H42 | 120.0° | 120.0° |
| C30 | N6 | H43 | C25 | 180.0° | 180.0° |
| N6 | C30 | C31 | C32 | 126.0° | 120.1° |
| N6 | C30 | C31 | H44 | 117.2° | 120.0° |
| N6 | C30 | C32 | H44 | 117.6° | 120.0° |
| N6 | C30 | C31 | O8 | 42.8° | 21.7° |
| N6 | C30 | C32 | C33 | 59.5° | 63.2° |
| N6 | C30 | C32 | C34 | 63.5° | 56.7° |
| N6 | C30 | C32 | H45 | 177.8° | 176.7° |
| N6 | C30 | C31 | N7 | 134.2° | 158.2° |
| H43 | N6 | C30 | C31 | 67.8° | 95.0° |
| H43 | N6 | C30 | C32 | 58.5° | 25.0° |
| H43 | N6 | C30 | H44 | 175.5° | 145.0° |
| C31 | C30 | C32 | H44 | 116.8° | 120.0° |
| C30 | C31 | O8 | N7 | 176.7° | 179.9° |
| C31 | C30 | C32 | C33 | 174.9° | 176.7° |
| C31 | C30 | C32 | C34 | 62.0° | 63.4° |
| C31 | C30 | C32 | H45 | 56.7° | 56.6° |
| C30 | C31 | N7 | H52 | 176.9° | 4.7° |
| C30 | C31 | N7 | H53 | 3.1° | 175.4° |
| C31 | C30 | N6 | C25 | 112.2° | 85.0° |
| C32 | C30 | C31 | O8 | 83.3° | 98.3° |
| C30 | C32 | C33 | C34 | 123.2° | 120.0° |
| C30 | C32 | C33 | H45 | 118.0° | 120.1° |
| C30 | C32 | C34 | H45 | 118.6° | 120.0° |
| C30 | C32 | C33 | H46 | 180.0° | 180.0° |
| C30 | C32 | C33 | H47 | 60.0° | 60.1° |
| C30 | C32 | C33 | H48 | 60.0° | 60.0° |
| C30 | C32 | C34 | H49 | 180.0° | 53.5° |
| C30 | C32 | C34 | H50 | 60.0° | 173.5° |
| C30 | C32 | C34 | H51 | 60.0° | 66.5° |
| C32 | C30 | C31 | N7 | 99.8° | 81.7° |
| C32 | C30 | N6 | C25 | 121.5° | 155.0° |
| H44 | C30 | C31 | O8 | 160.0° | 141.7° |
| H44 | C30 | C32 | C33 | 58.1° | 56.7° |
| H44 | C30 | C32 | C34 | 178.9° | 176.7° |
| H44 | C30 | C32 | H45 | 60.1° | 63.3° |
| H44 | C30 | C31 | N7 | 16.9° | 38.2° |
| H44 | C30 | N6 | C25 | 4.5° | 35.0° |
| O8 | C31 | N7 | H52 | 0.0° | 175.4° |
| O8 | C31 | N7 | H53 | 180.0° | 4.6° |
| C33 | C32 | C34 | H45 | 119.0° | 120.0° |
| C32 | C33 | H46 | H47 | 120.0° | 120.0° |
| C32 | C33 | H46 | H48 | 120.0° | 120.0° |
| C32 | C33 | H47 | H48 | 120.0° | 120.0° |
| C33 | C32 | C34 | H49 | 57.6° | 173.4° |
| C33 | C32 | C34 | H50 | 62.4° | 66.5° |
| C33 | C32 | C34 | H51 | 177.6° | 53.5° |
| C34 | C32 | C33 | H46 | 56.8° | 60.0° |
| C34 | C32 | C33 | H47 | 176.8° | 180.0° |
| C34 | C32 | C33 | H48 | 63.2° | 60.0° |
| C32 | C34 | H49 | H50 | 120.0° | 120.0° |
| C32 | C34 | H49 | H51 | 120.0° | 120.0° |
| C32 | C34 | H50 | H51 | 120.0° | 120.0° |
| H45 | C32 | C33 | H46 | 62.0° | 60.0° |
| H45 | C32 | C33 | H47 | 58.0° | 60.0° |
| H45 | C32 | C33 | H48 | 178.0° | 180.0° |
| H45 | C32 | C34 | H49 | 61.4° | 66.5° |
| H45 | C32 | C34 | H50 | 178.7° | 53.5° |
| H45 | C32 | C34 | H51 | 58.6° | 173.5° |
| H46 | C33 | H47 | H48 | 120.0° | 120.0° |
| H49 | C34 | H50 | H51 | 120.0° | 120.0° |
| H52 | N7 | H53 | C31 | 180.0° | 180.0° |
