PRD_000503
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.47Å | |
| C1 | O1 | doub | 1.22Å | 1.26Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.41Å | 1.46Å | |
| C4 | C5 | doub | 1.36Å | 1.34Å | |
| C5 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | doub | 1.34Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C9 | sing | 1.46Å | 1.48Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.59Å | |
| C9 | C11 | sing | 1.53Å | 1.58Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.21Å | 1.28Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.49Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.50Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.49Å | Aromatic |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.48Å | Aromatic |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.38Å | 1.49Å | Aromatic |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.48Å | Aromatic |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | C18 | sing | 1.46Å | 1.45Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.57Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | O3 | doub | 1.21Å | 1.24Å | |
| C20 | O4 | sing | 1.45Å | 1.46Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| N3 | C21 | sing | 1.46Å | 1.56Å | |
| N3 | C25 | sing | 1.46Å | 1.50Å | |
| C21 | C22 | sing | 1.50Å | 1.63Å | |
| C21 | C23 | sing | 1.53Å | 1.51Å | |
| C21 | H23 | sing | 1.10Å | 1.10Å | |
| C22 | O5 | doub | 1.22Å | 1.25Å | |
| C23 | C24 | sing | 1.54Å | 1.51Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| N4 | C26 | sing | 1.47Å | 1.53Å | |
| N4 | C27 | sing | 1.48Å | 1.56Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.58Å | |
| C27 | C29 | sing | 1.51Å | 1.60Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | O6 | doub | 1.21Å | 1.27Å | |
| N5 | C30 | sing | 1.49Å | 1.48Å | |
| N5 | H37 | sing | 0.98Å | 1.00Å | |
| C30 | C31 | sing | 1.50Å | 1.60Å | |
| C30 | C32 | sing | 1.53Å | 1.56Å | |
| C30 | H38 | sing | 1.10Å | 1.10Å | |
| C31 | O7 | doub | 1.22Å | 1.26Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | O8 | doub | 1.21Å | 1.24Å | |
| C33 | C34 | sing | 1.51Å | 1.58Å | |
| N6 | C34 | sing | 1.47Å | 1.51Å | |
| N6 | C36 | sing | 1.46Å | 1.52Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | C38 | sing | 1.54Å | 1.54Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| C35 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | C38 | sing | 1.53Å | 1.55Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C38 | H50 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| C22 | N4 | sing | 1.36Å | 1.45Å | |
| C29 | N5 | sing | 1.36Å | 1.40Å | |
| C31 | N6 | sing | 1.34Å | 1.46Å | |
| O4 | C33 | sing | 1.34Å | 1.42Å | |
| C10 | N2 | sing | 1.35Å | 1.38Å | |
| C19 | N3 | sing | 1.35Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 122.2° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| C2 | C1 | N1 | 117.2° | 120.0° |
| O1 | C1 | N1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H1 | 119.4° | 120.0° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 123.3° | 120.0° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | H3 | 118.4° | 120.0° |
| C4 | C5 | C6 | 127.8° | 120.0° |
| C5 | C4 | H3 | 118.3° | 120.0° |
| C4 | C5 | H4 | 116.1° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H4 | 116.1° | 120.0° |
| C5 | C6 | H5 | 120.2° | 120.0° |
| C6 | C7 | C8 | 125.9° | 120.0° |
| C7 | C6 | H5 | 120.2° | 120.0° |
| C6 | C7 | H6 | 117.1° | 120.0° |
| C8 | C7 | H6 | 117.0° | 120.0° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| C9 | N1 | H10 | 118.6° | 120.1° |
| N1 | C9 | C10 | 107.7° | 109.5° |
| N1 | C9 | C11 | 115.5° | 109.5° |
| N1 | C9 | H11 | 109.6° | 109.5° |
| C9 | N1 | C1 | 122.8° | 120.0° |
| H10 | N1 | C1 | 118.6° | 119.9° |
| C10 | C9 | C11 | 107.4° | 109.4° |
| C10 | C9 | H11 | 108.1° | 109.4° |
| C9 | C10 | O2 | 125.4° | 120.0° |
| C9 | C10 | N2 | 110.3° | 120.0° |
| C11 | C9 | H11 | 108.3° | 109.5° |
| C9 | C11 | C12 | 112.8° | 109.5° |
| C9 | C11 | H12 | 108.6° | 109.5° |
| C9 | C11 | H13 | 108.6° | 109.5° |
| O2 | C10 | N2 | 124.3° | 120.0° |
| C12 | C11 | H12 | 108.7° | 109.4° |
| C12 | C11 | H13 | 108.7° | 109.5° |
| C11 | C12 | C13 | 123.6° | 120.0° |
| C11 | C12 | C14 | 117.0° | 120.0° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| C13 | C12 | C14 | 119.4° | 120.0° |
| C12 | C13 | C15 | 120.0° | 120.0° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C12 | C14 | C16 | 120.7° | 120.0° |
| C12 | C14 | H15 | 119.6° | 120.0° |
| C15 | C13 | H14 | 120.0° | 120.0° |
| C13 | C15 | C17 | 119.7° | 120.0° |
| C13 | C15 | H16 | 120.1° | 120.0° |
| C16 | C14 | H15 | 119.7° | 120.0° |
| C14 | C16 | C17 | 119.7° | 120.0° |
| C14 | C16 | H17 | 120.1° | 120.0° |
| C17 | C15 | H16 | 120.1° | 120.0° |
| C15 | C17 | C16 | 120.5° | 120.0° |
| C15 | C17 | H18 | 119.8° | 120.0° |
| C17 | C16 | H17 | 120.1° | 120.0° |
| C16 | C17 | H18 | 119.8° | 120.0° |
| C18 | N2 | H19 | 116.3° | 120.0° |
| N2 | C18 | C19 | 114.5° | 109.3° |
| N2 | C18 | C20 | 115.7° | 109.3° |
| N2 | C18 | H20 | 108.1° | 109.3° |
| C18 | N2 | C10 | 127.4° | 120.0° |
| H19 | N2 | C10 | 116.3° | 119.9° |
| C19 | C18 | C20 | 104.2° | 109.9° |
| C19 | C18 | H20 | 106.7° | 109.6° |
| C18 | C19 | O3 | 119.2° | 119.8° |
| C18 | C19 | N3 | 117.2° | 120.4° |
| C20 | C18 | H20 | 107.1° | 109.4° |
| C18 | C20 | O4 | 109.6° | 109.7° |
| C18 | C20 | H21 | 109.4° | 109.4° |
| C18 | C20 | H22 | 109.4° | 109.3° |
| O3 | C19 | N3 | 123.5° | 119.8° |
| O4 | C20 | H21 | 109.4° | 109.5° |
| O4 | C20 | H22 | 109.4° | 109.5° |
| C20 | O4 | C33 | 119.3° | 117.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| C21 | N3 | C25 | 105.8° | 109.4° |
| N3 | C21 | C22 | 110.5° | 111.5° |
| N3 | C21 | C23 | 106.8° | 108.8° |
| N3 | C21 | H23 | 109.9° | 108.1° |
| C21 | N3 | C19 | 132.2° | 125.5° |
| N3 | C25 | C24 | 103.8° | 108.5° |
| N3 | C25 | H28 | 110.9° | 109.6° |
| N3 | C25 | H29 | 110.9° | 109.6° |
| C25 | N3 | C19 | 121.9° | 125.1° |
| C22 | C21 | C23 | 110.1° | 111.9° |
| C22 | C21 | H23 | 109.0° | 108.4° |
| C21 | C22 | O5 | 114.1° | 118.7° |
| C21 | C22 | N4 | 123.3° | 122.5° |
| C23 | C21 | H23 | 110.5° | 108.0° |
| C21 | C23 | C24 | 103.1° | 105.8° |
| C21 | C23 | H24 | 111.0° | 111.3° |
| C21 | C23 | H25 | 111.1° | 110.0° |
| O5 | C22 | N4 | 122.6° | 118.8° |
| C24 | C23 | H24 | 111.1° | 110.6° |
| C24 | C23 | H25 | 111.0° | 109.8° |
| C23 | C24 | C25 | 104.9° | 106.4° |
| C23 | C24 | H26 | 110.6° | 110.4° |
| C23 | C24 | H27 | 110.6° | 109.8° |
| H24 | C23 | H25 | 109.5° | 109.2° |
| C25 | C24 | H26 | 110.6° | 110.3° |
| C25 | C24 | H27 | 110.6° | 109.9° |
| C24 | C25 | H28 | 110.9° | 109.7° |
| C24 | C25 | H29 | 110.9° | 109.8° |
| H26 | C24 | H27 | 109.5° | 110.0° |
| H28 | C25 | H29 | 109.5° | 109.5° |
| C26 | N4 | C27 | 118.6° | 120.6° |
| N4 | C26 | H30 | 109.5° | 109.5° |
| N4 | C26 | H31 | 109.5° | 109.5° |
| N4 | C26 | H32 | 109.5° | 109.5° |
| C26 | N4 | C22 | 115.9° | 123.9° |
| N4 | C27 | C28 | 107.4° | 109.3° |
| N4 | C27 | C29 | 116.7° | 108.5° |
| N4 | C27 | H33 | 107.4° | 110.0° |
| C27 | N4 | C22 | 125.5° | 115.5° |
| H30 | C26 | H31 | 109.5° | 109.4° |
| H30 | C26 | H32 | 109.5° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| C28 | C27 | C29 | 110.8° | 109.6° |
| C28 | C27 | H33 | 107.1° | 109.7° |
| C27 | C28 | H34 | 109.5° | 109.5° |
| C27 | C28 | H35 | 109.4° | 109.4° |
| C27 | C28 | H36 | 109.5° | 109.5° |
| C29 | C27 | H33 | 107.0° | 109.7° |
| C27 | C29 | O6 | 122.5° | 119.0° |
| C27 | C29 | N5 | 115.5° | 119.8° |
| H34 | C28 | H35 | 109.5° | 109.4° |
| H34 | C28 | H36 | 109.5° | 109.5° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| O6 | C29 | N5 | 122.1° | 121.2° |
| C30 | N5 | H37 | 117.7° | 122.0° |
| N5 | C30 | C31 | 116.1° | 107.4° |
| N5 | C30 | C32 | 104.1° | 109.9° |
| N5 | C30 | H38 | 108.3° | 109.2° |
| C30 | N5 | C29 | 124.6° | 115.7° |
| H37 | N5 | C29 | 117.7° | 122.3° |
| C31 | C30 | C32 | 113.9° | 111.7° |
| C31 | C30 | H38 | 106.8° | 109.5° |
| C30 | C31 | O7 | 118.5° | 118.2° |
| C30 | C31 | N6 | 122.5° | 124.6° |
| C32 | C30 | H38 | 107.3° | 109.0° |
| C30 | C32 | H39 | 109.5° | 109.5° |
| C30 | C32 | H40 | 109.5° | 109.4° |
| C30 | C32 | H41 | 109.5° | 109.4° |
| O7 | C31 | N6 | 119.0° | 117.1° |
| H39 | C32 | H40 | 109.4° | 109.5° |
| H39 | C32 | H41 | 109.5° | 109.4° |
| H40 | C32 | H41 | 109.5° | 109.5° |
| O8 | C33 | C34 | 121.1° | 120.0° |
| O8 | C33 | O4 | 125.8° | 120.0° |
| C33 | C34 | N6 | 115.3° | 109.4° |
| C33 | C34 | C35 | 113.7° | 110.3° |
| C33 | C34 | H42 | 107.4° | 110.0° |
| C34 | C33 | O4 | 113.1° | 120.0° |
| C34 | N6 | C36 | 108.4° | 108.7° |
| N6 | C34 | C35 | 104.1° | 107.7° |
| N6 | C34 | H42 | 108.2° | 109.3° |
| C34 | N6 | C31 | 130.3° | 123.0° |
| N6 | C36 | C38 | 105.2° | 108.6° |
| N6 | C36 | H45 | 110.5° | 109.7° |
| N6 | C36 | H46 | 110.5° | 111.0° |
| C36 | N6 | C31 | 121.3° | 128.2° |
| C35 | C34 | H42 | 107.9° | 110.1° |
| C34 | C35 | C38 | 103.0° | 105.6° |
| C34 | C35 | H43 | 111.1° | 110.5° |
| C34 | C35 | H44 | 111.1° | 110.2° |
| C38 | C35 | H43 | 111.0° | 110.2° |
| C38 | C35 | H44 | 111.0° | 110.1° |
| C35 | C38 | C36 | 104.3° | 106.0° |
| C35 | C38 | C37 | 110.8° | 110.2° |
| C35 | C38 | H50 | 109.2° | 110.1° |
| H43 | C35 | H44 | 109.5° | 110.1° |
| C38 | C36 | H45 | 110.6° | 109.3° |
| C38 | C36 | H46 | 110.6° | 108.8° |
| C36 | C38 | C37 | 114.1° | 110.1° |
| C36 | C38 | H50 | 109.1° | 110.1° |
| H45 | C36 | H46 | 109.5° | 109.4° |
| C38 | C37 | H47 | 109.5° | 109.5° |
| C38 | C37 | H48 | 109.5° | 109.5° |
| C38 | C37 | H49 | 109.5° | 109.5° |
| C37 | C38 | H50 | 109.1° | 110.2° |
| H47 | C37 | H48 | 109.4° | 109.4° |
| H47 | C37 | H49 | 109.5° | 109.5° |
| H48 | C37 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 179.7° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 0.2° | 0.1° |
| C2 | C1 | N1 | C9 | 179.4° | 180.0° |
| C2 | C1 | N1 | H10 | 0.6° | 0.0° |
| O1 | C1 | C2 | C3 | 4.1° | 0.0° |
| O1 | C1 | C2 | H1 | 175.9° | 180.0° |
| O1 | C1 | N1 | C9 | 0.3° | 0.3° |
| O1 | C1 | N1 | H10 | 179.7° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 0.0° | 0.1° |
| C3 | C2 | C1 | N1 | 175.6° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C5 | C4 | H3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 60.0° | 60.0° |
| C6 | C7 | C8 | H9 | 60.0° | 59.9° |
| C8 | C7 | C6 | H5 | 0.1° | 0.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 119.9° |
| H1 | C2 | C3 | H2 | 179.8° | 180.0° |
| H1 | C2 | C1 | N1 | 4.4° | 0.3° |
| H2 | C3 | C4 | H3 | 180.0° | 180.0° |
| H3 | C4 | C5 | H4 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 179.9° | 180.0° |
| H5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H6 | C7 | C8 | H7 | 0.0° | 0.0° |
| H6 | C7 | C8 | H8 | 120.0° | 120.1° |
| H6 | C7 | C8 | H9 | 120.0° | 120.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C9 | N1 | H10 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 124.9° | 120.0° |
| N1 | C9 | C10 | H11 | 118.4° | 120.0° |
| N1 | C9 | C11 | H11 | 123.3° | 120.1° |
| N1 | C9 | C10 | O2 | 99.9° | 0.0° |
| N1 | C9 | C11 | C12 | 66.0° | 65.0° |
| N1 | C9 | C11 | H12 | 54.6° | 55.0° |
| N1 | C9 | C11 | H13 | 173.5° | 175.0° |
| N1 | C9 | C10 | N2 | 80.3° | 180.0° |
| H10 | N1 | C9 | C10 | 91.3° | 25.0° |
| H10 | N1 | C9 | C11 | 28.6° | 95.0° |
| H10 | N1 | C9 | H11 | 151.3° | 145.0° |
| C10 | C9 | C11 | H11 | 116.6° | 119.9° |
| C9 | C10 | O2 | N2 | 179.8° | 180.0° |
| C10 | C9 | C11 | C12 | 173.9° | 175.0° |
| C10 | C9 | C11 | H12 | 65.6° | 65.0° |
| C10 | C9 | C11 | H13 | 53.4° | 55.0° |
| C9 | C10 | N2 | C18 | 179.8° | 180.0° |
| C9 | C10 | N2 | H19 | 0.2° | 0.0° |
| C10 | C9 | N1 | C1 | 88.7° | 155.0° |
| C11 | C9 | C10 | O2 | 25.0° | 120.0° |
| C9 | C11 | C12 | H12 | 120.5° | 120.0° |
| C9 | C11 | C12 | H13 | 120.5° | 120.0° |
| C9 | C11 | H12 | H13 | 118.5° | 120.0° |
| C9 | C11 | C12 | C13 | 82.5° | 90.0° |
| C9 | C11 | C12 | C14 | 97.1° | 90.3° |
| C11 | C9 | N1 | C1 | 151.4° | 85.0° |
| C11 | C9 | C10 | N2 | 154.8° | 60.0° |
| H11 | C9 | C10 | O2 | 141.7° | 120.0° |
| H11 | C9 | C11 | C12 | 57.3° | 55.0° |
| H11 | C9 | C11 | H12 | 177.8° | 175.0° |
| H11 | C9 | C11 | H13 | 63.2° | 65.0° |
| H11 | C9 | N1 | C1 | 28.7° | 35.1° |
| H11 | C9 | C10 | N2 | 38.1° | 60.0° |
| O2 | C10 | N2 | C18 | 0.0° | 0.0° |
| O2 | C10 | N2 | H19 | 180.0° | 180.0° |
| C12 | C11 | H12 | H13 | 118.5° | 120.0° |
| C11 | C12 | C13 | C14 | 179.6° | 179.7° |
| C11 | C12 | C13 | C15 | 179.7° | 180.0° |
| C11 | C12 | C13 | H14 | 0.3° | 0.1° |
| C11 | C12 | C14 | C16 | 179.8° | 180.0° |
| C11 | C12 | C14 | H15 | 0.2° | 0.0° |
| H12 | C11 | C12 | C13 | 157.0° | 30.0° |
| H12 | C11 | C12 | C14 | 23.4° | 149.7° |
| H13 | C11 | C12 | C13 | 38.0° | 150.0° |
| H13 | C11 | C12 | C14 | 142.4° | 29.7° |
| C12 | C13 | C15 | H14 | 180.0° | 179.9° |
| C13 | C12 | C14 | C16 | 0.1° | 0.3° |
| C13 | C12 | C14 | H15 | 179.9° | 179.7° |
| C12 | C13 | C15 | C17 | 0.1° | 0.1° |
| C12 | C13 | C15 | H16 | 180.0° | 179.9° |
| C14 | C12 | C13 | C15 | 0.1° | 0.3° |
| C14 | C12 | C13 | H14 | 179.9° | 179.8° |
| C12 | C14 | C16 | H15 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 0.2° | 0.0° |
| C12 | C14 | C16 | H17 | 179.8° | 180.0° |
| C13 | C15 | C17 | H16 | 180.0° | 180.0° |
| C13 | C15 | C17 | C16 | 0.1° | 0.2° |
| C13 | C15 | C17 | H18 | 179.9° | 180.0° |
| H14 | C13 | C15 | C17 | 180.0° | 180.0° |
| H14 | C13 | C15 | H16 | 0.0° | 0.0° |
| C14 | C16 | C17 | C15 | 0.1° | 0.2° |
| C14 | C16 | C17 | H17 | 180.0° | 179.9° |
| C14 | C16 | C17 | H18 | 179.9° | 180.0° |
| H15 | C14 | C16 | C17 | 179.8° | 180.0° |
| H15 | C14 | C16 | H17 | 0.2° | 0.0° |
| C15 | C17 | C16 | H18 | 180.0° | 179.8° |
| C15 | C17 | C16 | H17 | 179.9° | 179.7° |
| H16 | C15 | C17 | C16 | 179.9° | 179.8° |
| H16 | C15 | C17 | H18 | 0.1° | 0.0° |
| H17 | C16 | C17 | H18 | 0.1° | 0.1° |
| C18 | N2 | H19 | C10 | 180.0° | 180.0° |
| N2 | C18 | C19 | C20 | 127.4° | 119.9° |
| N2 | C18 | C19 | H20 | 119.5° | 119.8° |
| N2 | C18 | C20 | H20 | 120.5° | 119.7° |
| N2 | C18 | C19 | O3 | 46.3° | 55.7° |
| N2 | C18 | C20 | O4 | 54.2° | 41.9° |
| N2 | C18 | C20 | H21 | 65.8° | 162.0° |
| N2 | C18 | C20 | H22 | 174.2° | 78.2° |
| N2 | C18 | C19 | N3 | 133.7° | 123.9° |
| H19 | N2 | C18 | C19 | 50.9° | 25.0° |
| H19 | N2 | C18 | C20 | 70.4° | 95.3° |
| H19 | N2 | C18 | H20 | 169.6° | 145.0° |
| C19 | C18 | C20 | H20 | 112.8° | 120.4° |
| C18 | C19 | O3 | N3 | 180.0° | 179.6° |
| C19 | C18 | C20 | O4 | 179.1° | 78.1° |
| C19 | C18 | C20 | H21 | 60.9° | 42.0° |
| C19 | C18 | C20 | H22 | 59.1° | 161.8° |
| C18 | C19 | N3 | C21 | 0.0° | 178.7° |
| C18 | C19 | N3 | C25 | 179.9° | 0.5° |
| C19 | C18 | N2 | C10 | 129.1° | 154.9° |
| C20 | C18 | C19 | O3 | 81.1° | 64.2° |
| C18 | C20 | O4 | H21 | 120.0° | 120.0° |
| C18 | C20 | O4 | H22 | 120.0° | 120.0° |
| C18 | C20 | H21 | H22 | 120.0° | 119.7° |
| C18 | C20 | O4 | C33 | 103.1° | 172.1° |
| C20 | C18 | N2 | C10 | 109.6° | 84.7° |
| C20 | C18 | C19 | N3 | 99.0° | 116.2° |
| H20 | C18 | C19 | O3 | 165.8° | 175.6° |
| H20 | C18 | C20 | O4 | 66.3° | 161.6° |
| H20 | C18 | C20 | H21 | 173.7° | 78.3° |
| H20 | C18 | C20 | H22 | 53.7° | 41.5° |
| H20 | C18 | N2 | C10 | 10.4° | 35.0° |
| H20 | C18 | C19 | N3 | 14.1° | 4.1° |
| O3 | C19 | N3 | C21 | 179.9° | 1.0° |
| O3 | C19 | N3 | C25 | 0.1° | 179.8° |
| O4 | C20 | H21 | H22 | 119.9° | 120.0° |
| C20 | O4 | C33 | O8 | 0.0° | 4.6° |
| C20 | O4 | C33 | C34 | 180.0° | 174.7° |
| H21 | C20 | O4 | C33 | 136.9° | 52.1° |
| H22 | C20 | O4 | C33 | 16.9° | 67.9° |
| C21 | N3 | C25 | C19 | 180.0° | 179.3° |
| N3 | C21 | C22 | C23 | 117.7° | 122.1° |
| N3 | C21 | C22 | H23 | 120.9° | 118.9° |
| N3 | C21 | C23 | H23 | 119.5° | 117.1° |
| N3 | C21 | C22 | O5 | 48.8° | 123.4° |
| N3 | C21 | C23 | C24 | 23.0° | 9.1° |
| N3 | C21 | C23 | H24 | 96.0° | 111.2° |
| N3 | C21 | C23 | H25 | 141.9° | 127.6° |
| C21 | N3 | C25 | C24 | 23.3° | 7.8° |
| C21 | N3 | C25 | H28 | 142.4° | 112.0° |
| C21 | N3 | C25 | H29 | 95.8° | 127.8° |
| N3 | C21 | C22 | N4 | 131.2° | 56.5° |
| C25 | N3 | C21 | C22 | 119.5° | 134.5° |
| C25 | N3 | C21 | C23 | 0.3° | 10.6° |
| C25 | N3 | C21 | H23 | 120.2° | 106.4° |
| N3 | C25 | C24 | C23 | 38.5° | 2.0° |
| N3 | C25 | C24 | H28 | 119.1° | 119.8° |
| N3 | C25 | C24 | H29 | 119.1° | 119.8° |
| N3 | C25 | C24 | H26 | 157.8° | 117.7° |
| N3 | C25 | C24 | H27 | 80.8° | 120.9° |
| N3 | C25 | H28 | H29 | 122.6° | 120.3° |
| C22 | C21 | C23 | H23 | 120.4° | 119.3° |
| C21 | C22 | O5 | N4 | 180.0° | 179.9° |
| C22 | C21 | C23 | C24 | 143.0° | 132.7° |
| C22 | C21 | C23 | H24 | 24.0° | 12.5° |
| C22 | C21 | C23 | H25 | 98.0° | 108.7° |
| C21 | C22 | N4 | C26 | 179.9° | 3.5° |
| C21 | C22 | N4 | C27 | 0.1° | 176.8° |
| C22 | C21 | N3 | C19 | 60.5° | 46.2° |
| C23 | C21 | C22 | O5 | 68.9° | 114.5° |
| C21 | C23 | C24 | H24 | 119.0° | 120.7° |
| C21 | C23 | C24 | H25 | 119.0° | 118.7° |
| C21 | C23 | H24 | H25 | 123.0° | 121.7° |
| C21 | C23 | C24 | C25 | 38.0° | 4.2° |
| C21 | C23 | C24 | H26 | 157.3° | 123.9° |
| C21 | C23 | C24 | H27 | 81.3° | 114.7° |
| C23 | C21 | C22 | N4 | 111.0° | 65.6° |
| C23 | C21 | N3 | C19 | 179.7° | 170.1° |
| H23 | C21 | C22 | O5 | 169.7° | 4.5° |
| H23 | C21 | C23 | C24 | 96.5° | 108.0° |
| H23 | C21 | C23 | H24 | 144.4° | 131.7° |
| H23 | C21 | C23 | H25 | 22.4° | 10.6° |
| H23 | C21 | C22 | N4 | 10.4° | 175.4° |
| H23 | C21 | N3 | C19 | 59.8° | 72.9° |
| O5 | C22 | N4 | C26 | 0.1° | 176.6° |
| O5 | C22 | N4 | C27 | 179.9° | 3.1° |
| C24 | C23 | H24 | H25 | 122.9° | 121.0° |
| C23 | C24 | C25 | H26 | 119.3° | 119.7° |
| C23 | C24 | C25 | H27 | 119.3° | 118.9° |
| C23 | C24 | H26 | H27 | 122.1° | 121.3° |
| C23 | C24 | C25 | H28 | 157.6° | 117.8° |
| C23 | C24 | C25 | H29 | 80.6° | 121.8° |
| H24 | C23 | C24 | C25 | 81.0° | 116.5° |
| H24 | C23 | C24 | H26 | 38.3° | 3.2° |
| H24 | C23 | C24 | H27 | 159.8° | 124.6° |
| H25 | C23 | C24 | C25 | 157.0° | 122.9° |
| H25 | C23 | C24 | H26 | 83.7° | 117.4° |
| H25 | C23 | C24 | H27 | 37.7° | 4.0° |
| C25 | C24 | H26 | H27 | 122.1° | 121.4° |
| C24 | C25 | H28 | H29 | 122.7° | 120.6° |
| C24 | C25 | N3 | C19 | 156.6° | 172.8° |
| H26 | C24 | C25 | H28 | 83.1° | 122.5° |
| H26 | C24 | C25 | H29 | 38.7° | 2.1° |
| H27 | C24 | C25 | H28 | 38.3° | 1.1° |
| H27 | C24 | C25 | H29 | 160.1° | 119.3° |
| H28 | C25 | N3 | C19 | 37.5° | 67.3° |
| H29 | C25 | N3 | C19 | 84.3° | 52.9° |
| C26 | N4 | C27 | C22 | 179.8° | 179.8° |
| N4 | C26 | H30 | H31 | 120.0° | 120.0° |
| N4 | C26 | H30 | H32 | 120.0° | 120.0° |
| N4 | C26 | H31 | H32 | 120.0° | 120.0° |
| C26 | N4 | C27 | C28 | 87.4° | 41.7° |
| C26 | N4 | C27 | C29 | 37.6° | 77.8° |
| C26 | N4 | C27 | H33 | 157.7° | 162.2° |
| C27 | N4 | C26 | H30 | 180.0° | 179.8° |
| C27 | N4 | C26 | H31 | 60.0° | 60.2° |
| C27 | N4 | C26 | H32 | 60.0° | 59.8° |
| N4 | C27 | C28 | C29 | 128.6° | 118.8° |
| N4 | C27 | C28 | H33 | 115.1° | 120.6° |
| N4 | C27 | C29 | H33 | 120.2° | 120.2° |
| N4 | C27 | C28 | H34 | 180.0° | 60.1° |
| N4 | C27 | C28 | H35 | 60.0° | 180.0° |
| N4 | C27 | C28 | H36 | 60.0° | 60.0° |
| N4 | C27 | C29 | O6 | 143.4° | 41.9° |
| N4 | C27 | C29 | N5 | 36.3° | 137.7° |
| H30 | C26 | H31 | H32 | 120.0° | 120.0° |
| H30 | C26 | N4 | C22 | 0.2° | 0.0° |
| H31 | C26 | N4 | C22 | 120.2° | 120.0° |
| H32 | C26 | N4 | C22 | 119.8° | 120.0° |
| C28 | C27 | C29 | H33 | 116.4° | 120.5° |
| C27 | C28 | H34 | H35 | 120.0° | 119.9° |
| C27 | C28 | H34 | H36 | 120.0° | 120.1° |
| C27 | C28 | H35 | H36 | 120.0° | 120.0° |
| C28 | C27 | C29 | O6 | 20.1° | 77.4° |
| C28 | C27 | N4 | C22 | 92.4° | 138.0° |
| C28 | C27 | C29 | N5 | 159.7° | 103.0° |
| C29 | C27 | C28 | H34 | 51.5° | 58.8° |
| C29 | C27 | C28 | H35 | 171.5° | 61.2° |
| C29 | C27 | C28 | H36 | 68.6° | 178.9° |
| C27 | C29 | O6 | N5 | 179.7° | 179.6° |
| C27 | C29 | N5 | C30 | 179.5° | 173.7° |
| C27 | C29 | N5 | H37 | 0.5° | 6.2° |
| C29 | C27 | N4 | C22 | 142.6° | 102.5° |
| H33 | C27 | C28 | H34 | 64.9° | 179.3° |
| H33 | C27 | C28 | H35 | 55.1° | 59.4° |
| H33 | C27 | C28 | H36 | 175.1° | 60.6° |
| H33 | C27 | C29 | O6 | 96.4° | 162.1° |
| H33 | C27 | N4 | C22 | 22.5° | 17.5° |
| H33 | C27 | C29 | N5 | 83.9° | 17.5° |
| H34 | C28 | H35 | H36 | 120.0° | 120.0° |
| O6 | C29 | N5 | C30 | 0.2° | 6.7° |
| O6 | C29 | N5 | H37 | 179.8° | 173.4° |
| C30 | N5 | H37 | C29 | 180.0° | 180.0° |
| N5 | C30 | C31 | C32 | 120.9° | 120.6° |
| N5 | C30 | C31 | H38 | 120.8° | 118.5° |
| N5 | C30 | C32 | H38 | 114.6° | 119.6° |
| N5 | C30 | C31 | O7 | 120.7° | 5.1° |
| N5 | C30 | C32 | H39 | 180.0° | 60.0° |
| N5 | C30 | C32 | H40 | 60.0° | 180.0° |
| N5 | C30 | C32 | H41 | 60.0° | 60.0° |
| N5 | C30 | C31 | N6 | 59.4° | 176.7° |
| H37 | N5 | C30 | C31 | 44.3° | 120.9° |
| H37 | N5 | C30 | C32 | 81.8° | 117.3° |
| H37 | N5 | C30 | H38 | 164.3° | 2.2° |
| C31 | C30 | C32 | H38 | 118.0° | 121.2° |
| C30 | C31 | O7 | N6 | 179.8° | 178.3° |
| C31 | C30 | C32 | H39 | 52.6° | 59.2° |
| C31 | C30 | C32 | H40 | 172.6° | 60.8° |
| C31 | C30 | C32 | H41 | 67.4° | 179.1° |
| C30 | C31 | N6 | C34 | 0.3° | 170.6° |
| C30 | C31 | N6 | C36 | 179.6° | 11.1° |
| C31 | C30 | N5 | C29 | 135.7° | 59.1° |
| C32 | C30 | C31 | O7 | 0.2° | 125.7° |
| C30 | C32 | H39 | H40 | 120.0° | 120.0° |
| C30 | C32 | H39 | H41 | 120.0° | 119.9° |
| C30 | C32 | H40 | H41 | 120.0° | 120.0° |
| C32 | C30 | N5 | C29 | 98.2° | 62.6° |
| C32 | C30 | C31 | N6 | 179.7° | 56.2° |
| H38 | C30 | C31 | O7 | 118.5° | 113.4° |
| H38 | C30 | C32 | H39 | 65.4° | 179.6° |
| H38 | C30 | C32 | H40 | 54.6° | 60.4° |
| H38 | C30 | C32 | H41 | 174.6° | 59.6° |
| H38 | C30 | N5 | C29 | 15.7° | 177.8° |
| H38 | C30 | C31 | N6 | 61.4° | 64.8° |
| O7 | C31 | N6 | C34 | 179.9° | 11.3° |
| O7 | C31 | N6 | C36 | 0.3° | 167.0° |
| H39 | C32 | H40 | H41 | 120.0° | 120.0° |
| O8 | C33 | C34 | O4 | 180.0° | 179.3° |
| O8 | C33 | C34 | N6 | 135.9° | 75.7° |
| O8 | C33 | C34 | C35 | 104.0° | 42.6° |
| O8 | C33 | C34 | H42 | 15.2° | 164.3° |
| C33 | C34 | N6 | C35 | 125.3° | 119.9° |
| C33 | C34 | N6 | H42 | 120.2° | 120.5° |
| C33 | C34 | N6 | C36 | 101.9° | 139.1° |
| C33 | C34 | C35 | H42 | 119.0° | 121.6° |
| C33 | C34 | C35 | C38 | 89.1° | 135.9° |
| C33 | C34 | C35 | H43 | 29.9° | 16.8° |
| C33 | C34 | C35 | H44 | 152.0° | 105.1° |
| C33 | C34 | N6 | C31 | 78.2° | 42.3° |
| C34 | N6 | C36 | C31 | 179.9° | 178.5° |
| N6 | C34 | C35 | H42 | 114.8° | 119.1° |
| N6 | C34 | C35 | C38 | 37.2° | 16.6° |
| N6 | C34 | C35 | H43 | 156.2° | 102.5° |
| N6 | C34 | C35 | H44 | 81.7° | 135.6° |
| C34 | N6 | C36 | C38 | 0.3° | 14.1° |
| C34 | N6 | C36 | H45 | 119.6° | 105.3° |
| C34 | N6 | C36 | H46 | 119.1° | 133.7° |
| N6 | C34 | C33 | O4 | 44.1° | 103.6° |
| C36 | N6 | C34 | C35 | 23.4° | 19.3° |
| C36 | N6 | C34 | H42 | 137.9° | 100.4° |
| N6 | C36 | C38 | C35 | 22.9° | 3.3° |
| N6 | C36 | C38 | H45 | 119.3° | 119.6° |
| N6 | C36 | C38 | H46 | 119.3° | 121.0° |
| N6 | C36 | H45 | H46 | 122.0° | 122.0° |
| N6 | C36 | C38 | C37 | 144.0° | 122.5° |
| N6 | C36 | C38 | H50 | 93.7° | 115.8° |
| C34 | C35 | C38 | H43 | 119.0° | 119.3° |
| C34 | C35 | C38 | H44 | 119.0° | 119.0° |
| C34 | C35 | H43 | H44 | 123.0° | 122.0° |
| C34 | C35 | C38 | C36 | 37.1° | 8.0° |
| C34 | C35 | C38 | C37 | 160.4° | 111.1° |
| C34 | C35 | C38 | H50 | 79.4° | 127.1° |
| C35 | C34 | N6 | C31 | 156.5° | 162.2° |
| C35 | C34 | C33 | O4 | 76.0° | 138.2° |
| H42 | C34 | C35 | C38 | 152.0° | 102.5° |
| H42 | C34 | C35 | H43 | 89.1° | 138.4° |
| H42 | C34 | C35 | H44 | 33.0° | 16.5° |
| H42 | C34 | N6 | C31 | 42.0° | 78.2° |
| H42 | C34 | C33 | O4 | 164.7° | 16.5° |
| C38 | C35 | H43 | H44 | 123.0° | 121.7° |
| C35 | C38 | C36 | C37 | 121.1° | 119.2° |
| C35 | C38 | C36 | H50 | 116.6° | 119.1° |
| C35 | C38 | C36 | H45 | 96.4° | 116.3° |
| C35 | C38 | C36 | H46 | 142.2° | 124.3° |
| C35 | C38 | C37 | H50 | 120.3° | 121.7° |
| C35 | C38 | C37 | H47 | 180.0° | 60.0° |
| C35 | C38 | C37 | H48 | 60.0° | 180.0° |
| C35 | C38 | C37 | H49 | 60.0° | 60.0° |
| H43 | C35 | C38 | C36 | 156.1° | 111.3° |
| H43 | C35 | C38 | C37 | 80.6° | 129.5° |
| H43 | C35 | C38 | H50 | 39.6° | 7.8° |
| H44 | C35 | C38 | C36 | 81.8° | 127.0° |
| H44 | C35 | C38 | C37 | 41.5° | 7.9° |
| H44 | C35 | C38 | H50 | 161.7° | 113.9° |
| C38 | C36 | H45 | H46 | 122.0° | 119.1° |
| C36 | C38 | C37 | H50 | 122.3° | 121.6° |
| C36 | C38 | C37 | H47 | 62.5° | 56.6° |
| C36 | C38 | C37 | H48 | 177.4° | 63.4° |
| C36 | C38 | C37 | H49 | 57.5° | 176.6° |
| C38 | C36 | N6 | C31 | 179.6° | 167.5° |
| H45 | C36 | C38 | C37 | 24.7° | 2.9° |
| H45 | C36 | C38 | H50 | 147.0° | 124.6° |
| H45 | C36 | N6 | C31 | 60.3° | 73.2° |
| H46 | C36 | C38 | C37 | 96.7° | 116.5° |
| H46 | C36 | C38 | H50 | 25.6° | 5.2° |
| H46 | C36 | N6 | C31 | 61.0° | 47.9° |
| C38 | C37 | H47 | H48 | 120.0° | 120.0° |
| C38 | C37 | H47 | H49 | 120.0° | 120.0° |
| C38 | C37 | H48 | H49 | 120.0° | 120.0° |
| H47 | C37 | H48 | H49 | 120.0° | 120.0° |
| H47 | C37 | C38 | H50 | 59.7° | 178.2° |
| H48 | C37 | C38 | H50 | 60.3° | 58.3° |
| H49 | C37 | C38 | H50 | 179.7° | 61.7° |
