PRD_000937
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | O2 | sing | 1.35Å | 1.39Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | O4 | doub | 1.21Å | 1.24Å | |
| C9 | O5 | sing | 1.34Å | 1.40Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C9 | sing | 1.51Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C10 | sing | 1.51Å | 1.53Å | |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C16 | O5 | sing | 1.45Å | 1.38Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | C18 | sing | 1.47Å | 1.47Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.24Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| N3 | C23 | sing | 1.47Å | 1.44Å | |
| N3 | C27 | sing | 1.47Å | 1.44Å | |
| C23 | C24 | sing | 1.51Å | 1.48Å | |
| C23 | C25 | sing | 1.54Å | 1.48Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | O7 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.55Å | 1.49Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.55Å | 1.49Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| N4 | C28 | sing | 1.47Å | 1.49Å | |
| N4 | H39 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.54Å | |
| C28 | C30 | sing | 1.53Å | 1.55Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | O8 | doub | 1.21Å | 1.35Å | |
| C29 | O9 | sing | 1.34Å | 1.22Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.48Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| O9 | H50 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| C15 | N2 | sing | 1.35Å | 1.48Å | |
| C19 | N3 | sing | 1.35Å | 1.49Å | |
| C24 | N4 | sing | 1.35Å | 1.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.1° | 119.9° |
| O1 | C1 | N1 | 119.6° | 120.0° |
| C1 | O2 | C2 | 121.6° | 117.0° |
| O2 | C1 | N1 | 115.2° | 120.0° |
| O2 | C2 | C3 | 117.7° | 109.5° |
| O2 | C2 | H1 | 107.3° | 109.5° |
| O2 | C2 | H2 | 107.4° | 109.4° |
| C3 | C2 | H1 | 107.4° | 109.5° |
| C3 | C2 | H2 | 107.4° | 109.4° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | C8 | 120.2° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C4 | C3 | C8 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | H3 | 120.3° | 120.0° |
| C3 | C8 | C7 | 120.5° | 120.0° |
| C3 | C8 | H7 | 119.8° | 119.9° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C6 | C7 | H6 | 120.3° | 120.0° |
| C8 | C7 | H6 | 120.3° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| O4 | C9 | O5 | 119.2° | 120.0° |
| O4 | C9 | C14 | 119.9° | 120.0° |
| O5 | C9 | C14 | 118.7° | 120.0° |
| C9 | O5 | C16 | 119.6° | 117.0° |
| N1 | C10 | C11 | 110.1° | 109.4° |
| N1 | C10 | C15 | 109.1° | 109.5° |
| C10 | N1 | H8 | 123.7° | 120.0° |
| N1 | C10 | H9 | 108.5° | 109.4° |
| C10 | N1 | C1 | 112.6° | 120.0° |
| C10 | C11 | C12 | 117.4° | 109.5° |
| C11 | C10 | C15 | 113.7° | 109.5° |
| C11 | C10 | H9 | 107.4° | 109.5° |
| C10 | C11 | H10 | 107.4° | 109.5° |
| C10 | C11 | H11 | 107.5° | 109.5° |
| C11 | C12 | C13 | 110.4° | 109.5° |
| C12 | C11 | H10 | 107.5° | 109.5° |
| C12 | C11 | H11 | 107.5° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H13 | 109.3° | 109.5° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C12 | C13 | H14 | 109.1° | 109.5° |
| C12 | C13 | H15 | 109.1° | 109.5° |
| C9 | C14 | C13 | 115.3° | 109.5° |
| C9 | C14 | H16 | 108.0° | 109.5° |
| C9 | C14 | H17 | 108.0° | 109.5° |
| C14 | C13 | H14 | 109.1° | 109.5° |
| C14 | C13 | H15 | 109.1° | 109.5° |
| C13 | C14 | H16 | 108.0° | 109.5° |
| C13 | C14 | H17 | 108.0° | 109.5° |
| C10 | C15 | O3 | 120.5° | 120.0° |
| C15 | C10 | H9 | 107.8° | 109.5° |
| C10 | C15 | N2 | 117.7° | 120.0° |
| O3 | C15 | N2 | 121.8° | 120.0° |
| O5 | C16 | C17 | 118.1° | 109.5° |
| O5 | C16 | H18 | 107.3° | 109.5° |
| O5 | C16 | H19 | 107.2° | 109.5° |
| C17 | C16 | H18 | 107.2° | 109.5° |
| C17 | C16 | H19 | 107.3° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.4° |
| H8 | N1 | C1 | 123.7° | 120.0° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.4° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| C18 | N2 | H23 | 119.3° | 120.0° |
| N2 | C18 | C19 | 110.2° | 109.4° |
| N2 | C18 | C20 | 107.7° | 109.5° |
| N2 | C18 | H24 | 108.8° | 109.4° |
| C18 | N2 | C15 | 121.3° | 120.0° |
| H23 | N2 | C15 | 119.4° | 120.0° |
| C19 | C18 | C20 | 114.2° | 109.5° |
| C19 | C18 | H24 | 107.9° | 109.5° |
| C18 | C19 | O6 | 120.4° | 120.0° |
| C18 | C19 | N3 | 118.8° | 120.0° |
| C20 | C18 | H24 | 107.9° | 109.5° |
| C18 | C20 | C21 | 115.9° | 109.4° |
| C18 | C20 | C22 | 116.1° | 109.5° |
| C18 | C20 | H25 | 102.4° | 109.5° |
| O6 | C19 | N3 | 120.8° | 120.0° |
| C21 | C20 | C22 | 114.3° | 109.5° |
| C21 | C20 | H25 | 102.7° | 109.4° |
| C20 | C21 | H26 | 109.5° | 109.5° |
| C20 | C21 | H27 | 109.5° | 109.4° |
| C20 | C21 | H28 | 109.4° | 109.5° |
| C22 | C20 | H25 | 102.5° | 109.5° |
| C20 | C22 | H29 | 109.5° | 109.4° |
| C20 | C22 | H30 | 109.5° | 109.4° |
| C20 | C22 | H31 | 109.5° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H26 | C21 | H28 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.4° | 109.4° |
| H29 | C22 | H31 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.4° | 109.5° |
| C23 | N3 | C27 | 109.0° | 108.7° |
| N3 | C23 | C24 | 106.9° | 109.9° |
| N3 | C23 | C25 | 107.5° | 107.3° |
| N3 | C23 | H32 | 111.9° | 109.9° |
| C23 | N3 | C19 | 126.1° | 125.6° |
| N3 | C27 | C26 | 107.0° | 104.7° |
| N3 | C27 | H37 | 110.1° | 110.4° |
| N3 | C27 | H38 | 110.1° | 110.4° |
| C27 | N3 | C19 | 124.8° | 125.7° |
| C24 | C23 | C25 | 107.9° | 109.9° |
| C24 | C23 | H32 | 111.2° | 109.9° |
| C23 | C24 | O7 | 119.1° | 120.0° |
| C23 | C24 | N4 | 121.3° | 120.0° |
| C25 | C23 | H32 | 111.2° | 110.0° |
| C23 | C25 | C26 | 105.5° | 102.9° |
| C23 | C25 | H33 | 110.4° | 110.7° |
| C23 | C25 | H34 | 110.5° | 110.7° |
| O7 | C24 | N4 | 119.6° | 120.0° |
| C26 | C25 | H33 | 110.5° | 110.7° |
| C26 | C25 | H34 | 110.5° | 110.7° |
| C25 | C26 | C27 | 104.2° | 101.5° |
| C25 | C26 | H35 | 110.8° | 111.0° |
| C25 | C26 | H36 | 110.7° | 111.0° |
| H33 | C25 | H34 | 109.5° | 110.8° |
| C27 | C26 | H35 | 110.8° | 111.2° |
| C27 | C26 | H36 | 110.8° | 110.9° |
| C26 | C27 | H37 | 110.1° | 110.5° |
| C26 | C27 | H38 | 110.1° | 110.3° |
| H35 | C26 | H36 | 109.5° | 110.9° |
| H37 | C27 | H38 | 109.5° | 110.4° |
| C28 | N4 | H39 | 120.0° | 120.1° |
| N4 | C28 | C29 | 117.2° | 109.5° |
| N4 | C28 | C30 | 108.7° | 109.5° |
| N4 | C28 | H40 | 106.4° | 109.5° |
| C28 | N4 | C24 | 120.0° | 120.0° |
| H39 | N4 | C24 | 120.0° | 119.9° |
| C29 | C28 | C30 | 112.1° | 109.5° |
| C29 | C28 | H40 | 105.9° | 109.5° |
| C28 | C29 | O8 | 120.0° | 120.0° |
| C28 | C29 | O9 | 119.4° | 120.0° |
| C30 | C28 | H40 | 105.8° | 109.5° |
| C28 | C30 | C31 | 116.5° | 109.5° |
| C28 | C30 | H41 | 107.7° | 109.4° |
| C28 | C30 | H42 | 107.7° | 109.4° |
| O8 | C29 | O9 | 119.7° | 120.0° |
| C29 | O9 | H50 | 109.5° | 117.0° |
| C31 | C30 | H41 | 107.7° | 109.5° |
| C31 | C30 | H42 | 107.7° | 109.5° |
| C30 | C31 | C32 | 113.7° | 109.5° |
| C30 | C31 | C33 | 113.1° | 109.4° |
| C30 | C31 | H43 | 105.0° | 109.5° |
| H41 | C30 | H42 | 109.5° | 109.5° |
| C32 | C31 | C33 | 113.4° | 109.4° |
| C32 | C31 | H43 | 105.1° | 109.5° |
| C31 | C32 | H44 | 109.5° | 109.5° |
| C31 | C32 | H45 | 109.5° | 109.5° |
| C31 | C32 | H46 | 109.5° | 109.4° |
| C33 | C31 | H43 | 105.6° | 109.5° |
| C31 | C33 | H47 | 109.5° | 109.5° |
| C31 | C33 | H48 | 109.4° | 109.4° |
| C31 | C33 | H49 | 109.5° | 109.4° |
| H44 | C32 | H45 | 109.4° | 109.5° |
| H44 | C32 | H46 | 109.5° | 109.4° |
| H45 | C32 | H46 | 109.5° | 109.5° |
| H47 | C33 | H48 | 109.5° | 109.5° |
| H47 | C33 | H49 | 109.5° | 109.5° |
| H48 | C33 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 157.3° | 179.7° |
| O1 | C1 | O2 | C2 | 5.5° | 0.0° |
| O1 | C1 | N1 | C10 | 43.5° | 0.0° |
| O1 | C1 | N1 | H8 | 136.5° | 180.0° |
| C1 | O2 | C2 | C3 | 70.8° | 180.0° |
| C1 | O2 | C2 | H1 | 50.4° | 59.9° |
| C1 | O2 | C2 | H2 | 168.0° | 60.1° |
| O2 | C1 | N1 | C10 | 158.8° | 179.7° |
| O2 | C1 | N1 | H8 | 21.2° | 0.3° |
| O2 | C2 | C3 | H1 | 121.2° | 120.1° |
| O2 | C2 | C3 | H2 | 121.2° | 120.0° |
| O2 | C2 | H1 | H2 | 116.2° | 120.0° |
| O2 | C2 | C3 | C4 | 151.8° | 90.0° |
| O2 | C2 | C3 | C8 | 27.8° | 90.2° |
| C2 | O2 | C1 | N1 | 151.8° | 179.7° |
| C3 | C2 | H1 | H2 | 116.3° | 120.0° |
| C2 | C3 | C4 | C8 | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 0.3° | 0.0° |
| C2 | C3 | C8 | C7 | 179.6° | 179.8° |
| C2 | C3 | C8 | H7 | 0.4° | 0.0° |
| H1 | C2 | C3 | C4 | 87.1° | 30.1° |
| H1 | C2 | C3 | C8 | 93.3° | 149.7° |
| H2 | C2 | C3 | C4 | 30.6° | 150.0° |
| H2 | C2 | C3 | C8 | 149.0° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 179.7° | 179.9° |
| C4 | C3 | C8 | C7 | 0.8° | 0.5° |
| C4 | C3 | C8 | H7 | 179.2° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.2° |
| C8 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C8 | C7 | C6 | 1.0° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.0° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| H3 | C4 | C5 | C6 | 179.7° | 180.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.2° |
| C5 | C6 | C7 | H6 | 179.4° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 179.9° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.0° | 179.7° |
| H5 | C6 | C7 | C8 | 179.4° | 179.8° |
| H5 | C6 | C7 | H6 | 0.6° | 0.1° |
| H6 | C7 | C8 | H7 | 1.0° | 0.0° |
| O4 | C9 | O5 | C14 | 162.8° | 180.0° |
| O4 | C9 | C14 | C13 | 20.6° | 0.0° |
| O4 | C9 | O5 | C16 | 46.2° | 0.0° |
| O4 | C9 | C14 | H16 | 141.4° | 120.0° |
| O4 | C9 | C14 | H17 | 100.3° | 120.0° |
| O5 | C9 | C14 | C13 | 142.1° | 180.0° |
| C9 | O5 | C16 | C17 | 124.0° | 180.0° |
| O5 | C9 | C14 | H16 | 21.2° | 60.0° |
| O5 | C9 | C14 | H17 | 97.1° | 60.0° |
| C9 | O5 | C16 | H18 | 114.8° | 59.9° |
| C9 | O5 | C16 | H19 | 2.7° | 60.0° |
| N1 | C10 | C11 | C15 | 122.8° | 120.0° |
| N1 | C10 | C11 | H9 | 117.9° | 119.9° |
| N1 | C10 | C11 | C12 | 149.7° | 65.0° |
| N1 | C10 | C15 | H9 | 117.6° | 120.0° |
| N1 | C10 | C15 | O3 | 52.7° | 0.0° |
| C10 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C10 | C11 | H10 | 28.5° | 55.1° |
| N1 | C10 | C11 | H11 | 89.2° | 175.0° |
| N1 | C10 | C15 | N2 | 127.7° | 179.9° |
| C10 | C11 | C12 | H10 | 121.1° | 120.0° |
| C10 | C11 | C12 | H11 | 121.1° | 120.0° |
| C10 | C11 | C12 | C13 | 174.5° | 180.0° |
| C11 | C10 | C15 | H9 | 119.0° | 120.1° |
| C11 | C10 | C15 | O3 | 70.6° | 120.0° |
| C11 | C10 | N1 | H8 | 1.4° | 95.0° |
| C10 | C11 | H10 | H11 | 116.4° | 120.0° |
| C10 | C11 | C12 | H12 | 54.3° | 60.0° |
| C10 | C11 | C12 | H13 | 65.4° | 60.0° |
| C11 | C10 | N1 | C1 | 178.6° | 85.0° |
| C11 | C10 | C15 | N2 | 108.9° | 60.0° |
| C11 | C12 | C13 | H12 | 120.1° | 120.0° |
| C11 | C12 | C13 | H13 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 167.3° | 180.0° |
| C12 | C11 | C10 | C15 | 87.5° | 175.0° |
| C12 | C11 | C10 | H9 | 31.7° | 54.9° |
| C12 | C11 | H10 | H11 | 116.4° | 120.0° |
| C11 | C12 | H12 | H13 | 119.6° | 120.0° |
| C11 | C12 | C13 | H14 | 72.5° | 60.0° |
| C11 | C12 | C13 | H15 | 47.1° | 60.0° |
| C12 | C13 | C14 | C9 | 151.3° | 180.0° |
| C12 | C13 | C14 | H14 | 120.2° | 120.0° |
| C12 | C13 | C14 | H15 | 120.2° | 120.0° |
| C13 | C12 | C11 | H10 | 64.4° | 60.0° |
| C13 | C12 | C11 | H11 | 53.3° | 60.0° |
| C13 | C12 | H12 | H13 | 119.6° | 120.0° |
| C12 | C13 | H14 | H15 | 119.3° | 120.0° |
| C12 | C13 | C14 | H16 | 87.9° | 60.0° |
| C12 | C13 | C14 | H17 | 30.4° | 60.0° |
| C9 | C14 | C13 | H16 | 120.8° | 120.1° |
| C9 | C14 | C13 | H17 | 120.9° | 120.0° |
| C14 | C9 | O5 | C16 | 151.0° | 180.0° |
| C9 | C14 | C13 | H14 | 88.5° | 60.0° |
| C9 | C14 | C13 | H15 | 31.1° | 60.0° |
| C9 | C14 | H16 | H17 | 117.3° | 120.0° |
| C14 | C13 | C12 | H12 | 47.2° | 60.0° |
| C14 | C13 | C12 | H13 | 72.5° | 60.0° |
| C14 | C13 | H14 | H15 | 119.3° | 120.0° |
| C13 | C14 | H16 | H17 | 117.4° | 120.0° |
| C10 | C15 | O3 | N2 | 179.5° | 179.9° |
| C15 | C10 | N1 | H8 | 124.1° | 25.0° |
| C15 | C10 | C11 | H10 | 151.3° | 65.0° |
| C15 | C10 | C11 | H11 | 33.6° | 55.0° |
| C10 | C15 | N2 | C18 | 178.7° | 180.0° |
| C10 | C15 | N2 | H23 | 1.3° | 0.1° |
| C15 | C10 | N1 | C1 | 55.9° | 155.0° |
| O3 | C15 | C10 | H9 | 170.4° | 120.0° |
| O3 | C15 | N2 | C18 | 1.8° | 0.1° |
| O3 | C15 | N2 | H23 | 178.2° | 180.0° |
| O5 | C16 | C17 | H18 | 121.2° | 120.0° |
| O5 | C16 | C17 | H19 | 121.2° | 120.0° |
| O5 | C16 | H18 | H19 | 116.1° | 120.0° |
| O5 | C16 | C17 | H20 | 180.0° | 180.0° |
| O5 | C16 | C17 | H21 | 60.0° | 60.0° |
| O5 | C16 | C17 | H22 | 60.0° | 60.0° |
| C17 | C16 | H18 | H19 | 116.1° | 120.0° |
| C16 | C17 | H20 | H21 | 120.0° | 120.1° |
| C16 | C17 | H20 | H22 | 120.0° | 119.9° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| H8 | N1 | C10 | H9 | 118.7° | 145.0° |
| H9 | C10 | C11 | H10 | 89.4° | 175.0° |
| H9 | C10 | C11 | H11 | 152.9° | 65.1° |
| H9 | C10 | N1 | C1 | 61.3° | 35.0° |
| H9 | C10 | C15 | N2 | 10.1° | 60.1° |
| H10 | C11 | C12 | H12 | 175.4° | 180.0° |
| H10 | C11 | C12 | H13 | 55.7° | 60.0° |
| H11 | C11 | C12 | H12 | 66.8° | 60.0° |
| H11 | C11 | C12 | H13 | 173.5° | 180.0° |
| H12 | C12 | C13 | H14 | 167.4° | 179.9° |
| H12 | C12 | C13 | H15 | 73.0° | 59.9° |
| H13 | C12 | C13 | H14 | 47.7° | 60.0° |
| H13 | C12 | C13 | H15 | 167.3° | 180.0° |
| H14 | C13 | C14 | H16 | 32.4° | 60.0° |
| H14 | C13 | C14 | H17 | 150.7° | 180.0° |
| H15 | C13 | C14 | H16 | 151.9° | 180.0° |
| H15 | C13 | C14 | H17 | 89.8° | 60.0° |
| H18 | C16 | C17 | H20 | 58.8° | 59.9° |
| H18 | C16 | C17 | H21 | 178.8° | 180.0° |
| H18 | C16 | C17 | H22 | 61.2° | 60.0° |
| H19 | C16 | C17 | H20 | 58.8° | 60.0° |
| H19 | C16 | C17 | H21 | 61.2° | 60.1° |
| H19 | C16 | C17 | H22 | 178.8° | 180.0° |
| H20 | C17 | H21 | H22 | 120.0° | 120.0° |
| C18 | N2 | H23 | C15 | 180.0° | 179.9° |
| N2 | C18 | C19 | C20 | 121.4° | 120.0° |
| N2 | C18 | C19 | H24 | 118.7° | 120.0° |
| N2 | C18 | C20 | H24 | 117.2° | 120.0° |
| N2 | C18 | C19 | O6 | 42.9° | 40.8° |
| N2 | C18 | C20 | C21 | 123.3° | 178.0° |
| N2 | C18 | C20 | C22 | 98.4° | 58.0° |
| N2 | C18 | C20 | H25 | 12.3° | 62.0° |
| N2 | C18 | C19 | N3 | 135.7° | 139.2° |
| H23 | N2 | C18 | C19 | 46.4° | 25.0° |
| H23 | N2 | C18 | C20 | 78.7° | 94.9° |
| H23 | N2 | C18 | H24 | 164.6° | 145.1° |
| C19 | C18 | C20 | H24 | 120.0° | 120.1° |
| C18 | C19 | O6 | N3 | 178.6° | 180.0° |
| C19 | C18 | C20 | C21 | 0.5° | 62.0° |
| C19 | C18 | C20 | C22 | 138.8° | 178.0° |
| C19 | C18 | C20 | H25 | 110.4° | 57.9° |
| C18 | C19 | N3 | C23 | 178.4° | 175.5° |
| C18 | C19 | N3 | C27 | 1.4° | 4.1° |
| C19 | C18 | N2 | C15 | 133.6° | 155.1° |
| C20 | C18 | C19 | O6 | 78.5° | 79.1° |
| C18 | C20 | C21 | C22 | 139.1° | 120.0° |
| C18 | C20 | C21 | H25 | 110.8° | 120.0° |
| C18 | C20 | C22 | H25 | 110.7° | 120.1° |
| C18 | C20 | C21 | H26 | 180.0° | 55.1° |
| C18 | C20 | C21 | H27 | 60.0° | 175.1° |
| C18 | C20 | C21 | H28 | 60.0° | 64.9° |
| C18 | C20 | C22 | H29 | 180.0° | 60.1° |
| C18 | C20 | C22 | H30 | 60.0° | 180.0° |
| C18 | C20 | C22 | H31 | 60.0° | 60.0° |
| C20 | C18 | N2 | C15 | 101.3° | 84.9° |
| C20 | C18 | C19 | N3 | 102.9° | 100.8° |
| H24 | C18 | C19 | O6 | 161.6° | 160.8° |
| H24 | C18 | C20 | C21 | 119.5° | 58.0° |
| H24 | C18 | C20 | C22 | 18.8° | 61.9° |
| H24 | C18 | C20 | H25 | 129.6° | 178.0° |
| H24 | C18 | N2 | C15 | 15.4° | 35.0° |
| H24 | C18 | C19 | N3 | 17.1° | 19.2° |
| O6 | C19 | N3 | C23 | 2.9° | 4.5° |
| O6 | C19 | N3 | C27 | 180.0° | 175.9° |
| C21 | C20 | C22 | H25 | 110.3° | 120.0° |
| C20 | C21 | H26 | H27 | 120.0° | 119.9° |
| C20 | C21 | H26 | H28 | 120.0° | 120.0° |
| C20 | C21 | H27 | H28 | 120.0° | 120.0° |
| C21 | C20 | C22 | H29 | 41.0° | 180.0° |
| C21 | C20 | C22 | H30 | 79.0° | 60.0° |
| C21 | C20 | C22 | H31 | 161.1° | 60.0° |
| C22 | C20 | C21 | H26 | 40.9° | 64.9° |
| C22 | C20 | C21 | H27 | 161.0° | 55.1° |
| C22 | C20 | C21 | H28 | 79.0° | 175.1° |
| C20 | C22 | H29 | H30 | 120.0° | 119.9° |
| C20 | C22 | H29 | H31 | 120.0° | 120.0° |
| C20 | C22 | H30 | H31 | 120.0° | 120.0° |
| H25 | C20 | C21 | H26 | 69.2° | 175.1° |
| H25 | C20 | C21 | H27 | 50.8° | 64.9° |
| H25 | C20 | C21 | H28 | 170.8° | 55.1° |
| H25 | C20 | C22 | H29 | 69.3° | 60.0° |
| H25 | C20 | C22 | H30 | 170.7° | 59.9° |
| H25 | C20 | C22 | H31 | 50.8° | 180.0° |
| H26 | C21 | H27 | H28 | 120.0° | 120.0° |
| H29 | C22 | H30 | H31 | 120.0° | 120.1° |
| C23 | N3 | C27 | C19 | 177.5° | 179.7° |
| N3 | C23 | C24 | C25 | 115.4° | 117.8° |
| N3 | C23 | C24 | H32 | 122.4° | 121.1° |
| N3 | C23 | C25 | H32 | 122.8° | 119.5° |
| N3 | C23 | C24 | O7 | 36.9° | 0.0° |
| N3 | C23 | C25 | C26 | 18.3° | 22.2° |
| N3 | C23 | C25 | H33 | 101.1° | 140.5° |
| N3 | C23 | C25 | H34 | 137.7° | 96.2° |
| C23 | N3 | C27 | C26 | 13.1° | 24.5° |
| C23 | N3 | C27 | H37 | 132.7° | 94.5° |
| C23 | N3 | C27 | H38 | 106.6° | 143.2° |
| N3 | C23 | C24 | N4 | 143.0° | 180.0° |
| C27 | N3 | C23 | C24 | 119.1° | 120.7° |
| C27 | N3 | C23 | C25 | 3.4° | 1.3° |
| C27 | N3 | C23 | H32 | 119.0° | 118.2° |
| N3 | C27 | C26 | C25 | 23.9° | 37.3° |
| N3 | C27 | C26 | H37 | 119.6° | 118.9° |
| N3 | C27 | C26 | H38 | 119.6° | 118.7° |
| N3 | C27 | C26 | H35 | 143.1° | 80.8° |
| N3 | C27 | C26 | H36 | 95.2° | 155.3° |
| N3 | C27 | H37 | H38 | 121.1° | 122.3° |
| C24 | C23 | C25 | H32 | 122.2° | 121.1° |
| C23 | C24 | O7 | N4 | 180.0° | 179.9° |
| C24 | C23 | C25 | C26 | 133.3° | 97.2° |
| C24 | C23 | C25 | H33 | 13.9° | 21.1° |
| C24 | C23 | C25 | H34 | 107.3° | 144.4° |
| C23 | C24 | N4 | C28 | 179.9° | 180.0° |
| C23 | C24 | N4 | H39 | 0.1° | 0.1° |
| C24 | C23 | N3 | C19 | 58.4° | 59.6° |
| C25 | C23 | C24 | O7 | 78.4° | 117.8° |
| C23 | C25 | C26 | H33 | 119.4° | 118.4° |
| C23 | C25 | C26 | H34 | 119.4° | 118.4° |
| C23 | C25 | H33 | H34 | 121.8° | 123.2° |
| C23 | C25 | C26 | C27 | 25.6° | 35.7° |
| C23 | C25 | C26 | H35 | 144.8° | 82.6° |
| C23 | C25 | C26 | H36 | 93.5° | 153.6° |
| C25 | C23 | N3 | C19 | 174.1° | 179.0° |
| C25 | C23 | C24 | N4 | 101.6° | 62.2° |
| H32 | C23 | C24 | O7 | 159.3° | 121.0° |
| H32 | C23 | C25 | C26 | 104.5° | 141.7° |
| H32 | C23 | C25 | H33 | 136.1° | 99.9° |
| H32 | C23 | C25 | H34 | 14.9° | 23.3° |
| H32 | C23 | N3 | C19 | 63.6° | 61.4° |
| H32 | C23 | C24 | N4 | 20.6° | 58.9° |
| O7 | C24 | N4 | C28 | 0.1° | 0.0° |
| O7 | C24 | N4 | H39 | 179.9° | 180.0° |
| C26 | C25 | H33 | H34 | 121.9° | 123.3° |
| C25 | C26 | C27 | H35 | 119.2° | 118.1° |
| C25 | C26 | C27 | H36 | 119.1° | 118.0° |
| C25 | C26 | H35 | H36 | 122.4° | 123.9° |
| C25 | C26 | C27 | H37 | 143.5° | 81.6° |
| C25 | C26 | C27 | H38 | 95.7° | 156.1° |
| H33 | C25 | C26 | C27 | 93.7° | 154.1° |
| H33 | C25 | C26 | H35 | 25.4° | 35.8° |
| H33 | C25 | C26 | H36 | 147.1° | 88.1° |
| H34 | C25 | C26 | C27 | 145.0° | 82.7° |
| H34 | C25 | C26 | H35 | 95.8° | 159.1° |
| H34 | C25 | C26 | H36 | 25.8° | 35.2° |
| C27 | C26 | H35 | H36 | 122.4° | 123.9° |
| C26 | C27 | H37 | H38 | 121.2° | 122.3° |
| C26 | C27 | N3 | C19 | 169.5° | 155.8° |
| H35 | C26 | C27 | H37 | 97.3° | 160.3° |
| H35 | C26 | C27 | H38 | 23.5° | 38.0° |
| H36 | C26 | C27 | H37 | 24.4° | 36.4° |
| H36 | C26 | C27 | H38 | 145.2° | 86.0° |
| H37 | C27 | N3 | C19 | 49.8° | 85.2° |
| H38 | C27 | N3 | C19 | 70.9° | 37.1° |
| C28 | N4 | H39 | C24 | 180.0° | 179.9° |
| N4 | C28 | C29 | C30 | 126.6° | 120.0° |
| N4 | C28 | C29 | H40 | 118.5° | 120.0° |
| N4 | C28 | C30 | H40 | 113.9° | 120.0° |
| N4 | C28 | C29 | O8 | 153.9° | 0.0° |
| N4 | C28 | C29 | O9 | 15.4° | 180.0° |
| N4 | C28 | C30 | C31 | 85.9° | 64.9° |
| N4 | C28 | C30 | H41 | 35.1° | 55.0° |
| N4 | C28 | C30 | H42 | 153.1° | 175.0° |
| H39 | N4 | C28 | C29 | 116.3° | 94.9° |
| H39 | N4 | C28 | C30 | 12.0° | 25.1° |
| H39 | N4 | C28 | H40 | 125.5° | 145.0° |
| C29 | C28 | C30 | H40 | 114.9° | 120.0° |
| C28 | C29 | O8 | O9 | 169.2° | 180.0° |
| C29 | C28 | C30 | C31 | 143.0° | 175.1° |
| C29 | C28 | C30 | H41 | 96.0° | 65.0° |
| C29 | C28 | C30 | H42 | 22.0° | 55.0° |
| C28 | C29 | O9 | H50 | 169.3° | 180.0° |
| C29 | C28 | N4 | C24 | 63.7° | 85.0° |
| C30 | C28 | C29 | O8 | 79.5° | 120.0° |
| C30 | C28 | C29 | O9 | 111.2° | 60.0° |
| C28 | C30 | C31 | H41 | 121.0° | 120.0° |
| C28 | C30 | C31 | H42 | 121.0° | 120.0° |
| C28 | C30 | H41 | H42 | 116.8° | 119.9° |
| C28 | C30 | C31 | C32 | 159.7° | 175.0° |
| C28 | C30 | C31 | C33 | 28.6° | 65.0° |
| C28 | C30 | C31 | H43 | 85.9° | 54.9° |
| C30 | C28 | N4 | C24 | 168.0° | 155.0° |
| H40 | C28 | C29 | O8 | 35.4° | 120.0° |
| H40 | C28 | C29 | O9 | 133.9° | 60.0° |
| H40 | C28 | C30 | C31 | 28.0° | 55.0° |
| H40 | C28 | C30 | H41 | 149.1° | 175.0° |
| H40 | C28 | C30 | H42 | 93.0° | 65.0° |
| H40 | C28 | N4 | C24 | 54.5° | 35.0° |
| O8 | C29 | O9 | H50 | 0.0° | 0.0° |
| C31 | C30 | H41 | H42 | 116.8° | 120.1° |
| C30 | C31 | C32 | C33 | 130.9° | 119.9° |
| C30 | C31 | C32 | H43 | 114.3° | 120.0° |
| C30 | C31 | C33 | H43 | 114.2° | 120.0° |
| C30 | C31 | C32 | H44 | 180.0° | 59.9° |
| C30 | C31 | C32 | H45 | 60.0° | 180.0° |
| C30 | C31 | C32 | H46 | 60.0° | 60.0° |
| C30 | C31 | C33 | H47 | 180.0° | 59.9° |
| C30 | C31 | C33 | H48 | 60.0° | 60.0° |
| C30 | C31 | C33 | H49 | 60.0° | 180.0° |
| H41 | C30 | C31 | C32 | 79.2° | 55.1° |
| H41 | C30 | C31 | C33 | 149.7° | 175.0° |
| H41 | C30 | C31 | H43 | 35.1° | 65.0° |
| H42 | C30 | C31 | C32 | 38.8° | 65.0° |
| H42 | C30 | C31 | C33 | 92.4° | 55.0° |
| H42 | C30 | C31 | H43 | 153.1° | 174.9° |
| C32 | C31 | C33 | H43 | 114.5° | 120.1° |
| C31 | C32 | H44 | H45 | 120.0° | 120.0° |
| C31 | C32 | H44 | H46 | 120.0° | 120.0° |
| C31 | C32 | H45 | H46 | 120.0° | 120.0° |
| C32 | C31 | C33 | H47 | 48.8° | 60.0° |
| C32 | C31 | C33 | H48 | 71.2° | 180.0° |
| C32 | C31 | C33 | H49 | 168.8° | 60.1° |
| C33 | C31 | C32 | H44 | 49.1° | 60.0° |
| C33 | C31 | C32 | H45 | 169.0° | 60.1° |
| C33 | C31 | C32 | H46 | 70.9° | 179.9° |
| C31 | C33 | H47 | H48 | 120.0° | 120.0° |
| C31 | C33 | H47 | H49 | 120.0° | 120.0° |
| C31 | C33 | H48 | H49 | 120.0° | 119.9° |
| H43 | C31 | C32 | H44 | 65.7° | 180.0° |
| H43 | C31 | C32 | H45 | 54.2° | 60.0° |
| H43 | C31 | C32 | H46 | 174.3° | 60.0° |
| H43 | C31 | C33 | H47 | 65.7° | 179.9° |
| H43 | C31 | C33 | H48 | 174.2° | 59.9° |
| H43 | C31 | C33 | H49 | 54.2° | 60.0° |
| H44 | C32 | H45 | H46 | 120.0° | 120.0° |
| H47 | C33 | H48 | H49 | 120.0° | 120.1° |
