PRD_000270
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C6 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.47Å | Aromatic |
| C3 | C11 | sing | 1.48Å | 1.53Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.46Å | Aromatic |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.47Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | sing | 1.39Å | 1.47Å | Aromatic |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | C15 | sing | 1.46Å | 1.35Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.46Å | |
| C15 | C17 | sing | 1.53Å | 1.59Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | O2 | doub | 1.21Å | 1.25Å | |
| C17 | S1 | sing | 1.81Å | 1.85Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| S1 | H16 | sing | 1.34Å | 1.30Å | |
| N2 | C18 | sing | 1.46Å | 1.53Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.53Å | 1.59Å | |
| C18 | C23 | sing | 1.51Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.59Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.46Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | N3 | sing | 1.47Å | 1.39Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | C22 | sing | 1.37Å | 1.41Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| C22 | N4 | sing | 1.33Å | 1.37Å | |
| C22 | N5 | doub | 1.33Å | 1.35Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| C23 | O3 | doub | 1.21Å | 1.24Å | |
| N6 | C24 | sing | 1.46Å | 1.37Å | |
| N6 | H30 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.58Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | O4 | doub | 1.21Å | 1.26Å | |
| C26 | C27 | sing | 1.51Å | 1.56Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.46Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.48Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.44Å | Aromatic |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
| C29 | H35 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.39Å | 1.45Å | Aromatic |
| C30 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.39Å | 1.44Å | Aromatic |
| C31 | H37 | sing | 1.08Å | 1.08Å | |
| C32 | O5 | sing | 1.36Å | 1.35Å | |
| O5 | H38 | sing | 0.97Å | 0.95Å | |
| C33 | C34 | doub | 1.38Å | 1.46Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.45Å | Aromatic |
| C33 | C39 | sing | 1.51Å | 1.51Å | |
| C34 | C35 | sing | 1.38Å | 1.45Å | Aromatic |
| C34 | H39 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | doub | 1.38Å | 1.45Å | Aromatic |
| C35 | H40 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.38Å | 1.45Å | Aromatic |
| C36 | H41 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.38Å | 1.44Å | Aromatic |
| C37 | H42 | sing | 1.08Å | 1.08Å | |
| C38 | H43 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | sing | 1.53Å | 1.49Å | |
| C39 | H44 | sing | 1.09Å | 1.10Å | |
| C39 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | N7 | sing | 1.47Å | 1.52Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| N7 | H48 | sing | 1.01Å | 1.00Å | |
| N7 | H49 | sing | 1.01Å | 1.00Å | |
| C2 | N1 | sing | 1.35Å | 1.43Å | |
| C16 | N2 | sing | 1.35Å | 1.42Å | |
| C23 | N6 | sing | 1.35Å | 1.33Å | |
| C25 | N7 | sing | 1.40Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 115.6° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C2 | C1 | H2 | 107.9° | 109.4° |
| C1 | C2 | O1 | 117.7° | 120.0° |
| C1 | C2 | N1 | 121.3° | 120.0° |
| C6 | C1 | H1 | 107.9° | 109.5° |
| C6 | C1 | H2 | 107.9° | 109.5° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | C7 | 119.8° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | N1 | 118.2° | 120.0° |
| C4 | C3 | C8 | 117.9° | 119.8° |
| C4 | C3 | C11 | 120.8° | 120.1° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C8 | C3 | C11 | 121.3° | 120.1° |
| C3 | C8 | C7 | 120.8° | 119.8° |
| C3 | C8 | H6 | 119.6° | 120.1° |
| C3 | C11 | C10 | 120.8° | 120.1° |
| C3 | C11 | C13 | 121.2° | 120.1° |
| C5 | C4 | H3 | 119.5° | 120.1° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C4 | C5 | H4 | 120.1° | 120.0° |
| C6 | C5 | H4 | 120.1° | 119.9° |
| C5 | C6 | C7 | 120.2° | 120.3° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C8 | C7 | H5 | 119.9° | 119.9° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C12 | C9 | C14 | 120.1° | 120.2° |
| C12 | C9 | H7 | 120.0° | 119.9° |
| C9 | C12 | C10 | 119.8° | 120.1° |
| C9 | C12 | H9 | 120.1° | 120.0° |
| C14 | C9 | H7 | 119.9° | 119.9° |
| C9 | C14 | C13 | 120.0° | 120.1° |
| C9 | C14 | H11 | 120.0° | 119.9° |
| C11 | C10 | C12 | 121.2° | 119.8° |
| C11 | C10 | H8 | 119.4° | 120.1° |
| C10 | C11 | C13 | 118.0° | 119.8° |
| C12 | C10 | H8 | 119.4° | 120.1° |
| C10 | C12 | H9 | 120.1° | 119.9° |
| C11 | C13 | C14 | 120.9° | 119.9° |
| C11 | C13 | H10 | 119.6° | 120.0° |
| C14 | C13 | H10 | 119.5° | 120.1° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| C15 | N1 | H12 | 118.1° | 120.0° |
| N1 | C15 | C16 | 121.3° | 109.5° |
| N1 | C15 | C17 | 107.9° | 109.4° |
| N1 | C15 | H13 | 107.1° | 109.4° |
| C15 | N1 | C2 | 123.9° | 120.0° |
| H12 | N1 | C2 | 118.1° | 120.0° |
| C16 | C15 | C17 | 109.1° | 109.4° |
| C16 | C15 | H13 | 105.7° | 109.6° |
| C15 | C16 | O2 | 122.2° | 120.0° |
| C15 | C16 | N2 | 108.9° | 120.0° |
| C17 | C15 | H13 | 104.5° | 109.5° |
| C15 | C17 | S1 | 114.4° | 109.5° |
| C15 | C17 | H14 | 108.2° | 109.5° |
| C15 | C17 | H15 | 108.2° | 109.4° |
| O2 | C16 | N2 | 128.9° | 120.0° |
| S1 | C17 | H14 | 108.2° | 109.5° |
| S1 | C17 | H15 | 108.2° | 109.5° |
| C17 | S1 | H16 | 102.0° | 103.0° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| C18 | N2 | H17 | 120.3° | 120.0° |
| N2 | C18 | C19 | 114.6° | 109.5° |
| N2 | C18 | C23 | 118.2° | 109.5° |
| N2 | C18 | H18 | 104.8° | 109.5° |
| C18 | N2 | C16 | 119.4° | 120.0° |
| H17 | N2 | C16 | 120.3° | 120.0° |
| C19 | C18 | C23 | 108.4° | 109.4° |
| C19 | C18 | H18 | 104.2° | 109.5° |
| C18 | C19 | C20 | 115.5° | 109.5° |
| C18 | C19 | H19 | 108.0° | 109.5° |
| C18 | C19 | H20 | 107.9° | 109.5° |
| C23 | C18 | H18 | 105.1° | 109.5° |
| C18 | C23 | O3 | 117.5° | 120.0° |
| C18 | C23 | N6 | 118.2° | 120.0° |
| C20 | C19 | H19 | 107.9° | 109.5° |
| C20 | C19 | H20 | 107.9° | 109.5° |
| C19 | C20 | C21 | 110.4° | 109.5° |
| C19 | C20 | H21 | 109.2° | 109.4° |
| C19 | C20 | H22 | 109.2° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
| C21 | C20 | H21 | 109.2° | 109.4° |
| C21 | C20 | H22 | 109.2° | 109.5° |
| C20 | C21 | N3 | 123.7° | 109.4° |
| C20 | C21 | H23 | 105.8° | 109.4° |
| C20 | C21 | H24 | 105.8° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| N3 | C21 | H23 | 105.8° | 109.5° |
| N3 | C21 | H24 | 105.8° | 109.5° |
| C21 | N3 | C22 | 129.7° | 119.9° |
| C21 | N3 | H25 | 115.2° | 120.0° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| C22 | N3 | H25 | 115.2° | 120.1° |
| N3 | C22 | N4 | 124.4° | 120.1° |
| N3 | C22 | N5 | 122.7° | 119.9° |
| N4 | C22 | N5 | 112.9° | 120.0° |
| C22 | N4 | H26 | 120.0° | 120.0° |
| C22 | N4 | H27 | 120.0° | 120.1° |
| C22 | N5 | H28 | 120.0° | 120.0° |
| C22 | N5 | H29 | 120.0° | 120.0° |
| H26 | N4 | H27 | 120.0° | 120.0° |
| H28 | N5 | H29 | 120.0° | 120.0° |
| O3 | C23 | N6 | 124.3° | 120.0° |
| C24 | N6 | H30 | 118.9° | 120.0° |
| N6 | C24 | C25 | 101.8° | 109.4° |
| N6 | C24 | C26 | 116.5° | 109.5° |
| N6 | C24 | H31 | 111.8° | 109.5° |
| C24 | N6 | C23 | 122.1° | 120.0° |
| H30 | N6 | C23 | 119.0° | 120.0° |
| C25 | C24 | C26 | 108.5° | 109.4° |
| C25 | C24 | H31 | 109.1° | 109.5° |
| C24 | C25 | O4 | 117.9° | 120.0° |
| C24 | C25 | N7 | 125.6° | 120.0° |
| C26 | C24 | H31 | 108.7° | 109.5° |
| C24 | C26 | C27 | 111.5° | 109.5° |
| C24 | C26 | H32 | 109.0° | 109.5° |
| C24 | C26 | H33 | 109.0° | 109.5° |
| O4 | C25 | N7 | 116.5° | 120.0° |
| C27 | C26 | H32 | 109.0° | 109.4° |
| C27 | C26 | H33 | 108.9° | 109.5° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C26 | C27 | C29 | 120.7° | 119.9° |
| H32 | C26 | H33 | 109.4° | 109.4° |
| C28 | C27 | C29 | 119.4° | 120.1° |
| C27 | C28 | C30 | 119.4° | 120.1° |
| C27 | C28 | H34 | 120.3° | 119.9° |
| C27 | C29 | C31 | 120.3° | 120.0° |
| C27 | C29 | H35 | 119.8° | 120.0° |
| C30 | C28 | H34 | 120.3° | 120.0° |
| C28 | C30 | C32 | 120.2° | 120.0° |
| C28 | C30 | H36 | 119.9° | 120.0° |
| C31 | C29 | H35 | 119.9° | 119.9° |
| C29 | C31 | C32 | 119.8° | 120.0° |
| C29 | C31 | H37 | 120.1° | 120.0° |
| C32 | C30 | H36 | 119.9° | 120.1° |
| C30 | C32 | C31 | 120.9° | 119.9° |
| C30 | C32 | O5 | 120.1° | 120.0° |
| C32 | C31 | H37 | 120.2° | 120.0° |
| C31 | C32 | O5 | 119.0° | 120.1° |
| C32 | O5 | H38 | 109.5° | 114.0° |
| C34 | C33 | C38 | 119.9° | 120.0° |
| C34 | C33 | C39 | 120.3° | 120.0° |
| C33 | C34 | C35 | 120.0° | 119.9° |
| C33 | C34 | H39 | 120.0° | 120.0° |
| C38 | C33 | C39 | 119.8° | 120.0° |
| C33 | C38 | C37 | 119.9° | 120.0° |
| C33 | C38 | H43 | 120.1° | 120.0° |
| C33 | C39 | C40 | 126.1° | 109.5° |
| C33 | C39 | H44 | 105.2° | 109.5° |
| C33 | C39 | H45 | 105.2° | 109.5° |
| C35 | C34 | H39 | 120.0° | 120.0° |
| C34 | C35 | C36 | 119.7° | 120.0° |
| C34 | C35 | H40 | 120.2° | 120.0° |
| C36 | C35 | H40 | 120.1° | 120.0° |
| C35 | C36 | C37 | 120.4° | 120.0° |
| C35 | C36 | H41 | 119.8° | 120.0° |
| C37 | C36 | H41 | 119.8° | 120.0° |
| C36 | C37 | C38 | 120.2° | 120.0° |
| C36 | C37 | H42 | 119.9° | 120.0° |
| C38 | C37 | H42 | 119.9° | 120.0° |
| C37 | C38 | H43 | 120.1° | 120.0° |
| C40 | C39 | H44 | 105.2° | 109.4° |
| C40 | C39 | H45 | 105.2° | 109.4° |
| C39 | C40 | N7 | 104.6° | 109.5° |
| C39 | C40 | H46 | 110.7° | 109.5° |
| C39 | C40 | H47 | 110.7° | 109.5° |
| H44 | C39 | H45 | 109.5° | 109.5° |
| N7 | C40 | H46 | 110.7° | 109.4° |
| N7 | C40 | H47 | 110.7° | 109.5° |
| C40 | N7 | H48 | 105.9° | 109.5° |
| C40 | N7 | H49 | 105.9° | 109.5° |
| C40 | N7 | C25 | 123.3° | 109.5° |
| H46 | C40 | H47 | 109.5° | 109.5° |
| H48 | N7 | H49 | 109.5° | 109.4° |
| H48 | N7 | C25 | 105.9° | 109.5° |
| H49 | N7 | C25 | 105.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 120.9° | 120.0° |
| C2 | C1 | C6 | H2 | 120.9° | 119.9° |
| C2 | C1 | H1 | H2 | 117.2° | 120.0° |
| C1 | C2 | O1 | N1 | 161.4° | 179.9° |
| C2 | C1 | C6 | C5 | 87.8° | 90.1° |
| C2 | C1 | C6 | C7 | 92.9° | 90.0° |
| C1 | C2 | N1 | C15 | 161.8° | 179.9° |
| C1 | C2 | N1 | H12 | 18.2° | 0.1° |
| C6 | C1 | H1 | H2 | 117.3° | 120.0° |
| C6 | C1 | C2 | O1 | 146.7° | 0.0° |
| C1 | C6 | C5 | C4 | 178.8° | 180.0° |
| C1 | C6 | C5 | C7 | 179.3° | 179.9° |
| C1 | C6 | C5 | H4 | 1.2° | 0.0° |
| C1 | C6 | C7 | C8 | 179.0° | 180.0° |
| C1 | C6 | C7 | H5 | 1.0° | 0.0° |
| C6 | C1 | C2 | N1 | 14.1° | 180.0° |
| H1 | C1 | C2 | O1 | 92.4° | 120.0° |
| H1 | C1 | C6 | C5 | 151.3° | 30.0° |
| H1 | C1 | C6 | C7 | 28.0° | 150.0° |
| H1 | C1 | C2 | N1 | 106.8° | 60.0° |
| H2 | C1 | C2 | O1 | 25.8° | 120.0° |
| H2 | C1 | C6 | C5 | 33.0° | 150.0° |
| H2 | C1 | C6 | C7 | 146.3° | 29.9° |
| H2 | C1 | C2 | N1 | 135.0° | 60.1° |
| O1 | C2 | N1 | C15 | 1.1° | 0.0° |
| O1 | C2 | N1 | H12 | 178.9° | 180.0° |
| C4 | C3 | C8 | C11 | 179.7° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.0° |
| C4 | C3 | C8 | H6 | 179.5° | 180.0° |
| C4 | C3 | C11 | C10 | 164.6° | 180.0° |
| C4 | C3 | C11 | C13 | 14.9° | 0.0° |
| C8 | C3 | C4 | C5 | 0.2° | 0.0° |
| C8 | C3 | C4 | H3 | 179.7° | 179.9° |
| C3 | C8 | C7 | C6 | 0.3° | 0.0° |
| C3 | C8 | C7 | H6 | 180.0° | 180.0° |
| C3 | C8 | C7 | H5 | 179.7° | 180.0° |
| C8 | C3 | C11 | C10 | 15.0° | 0.2° |
| C8 | C3 | C11 | C13 | 165.4° | 179.7° |
| C11 | C3 | C4 | C5 | 179.4° | 179.8° |
| C11 | C3 | C4 | H3 | 0.6° | 0.3° |
| C11 | C3 | C8 | C7 | 179.2° | 179.8° |
| C11 | C3 | C8 | H6 | 0.8° | 0.2° |
| C3 | C11 | C10 | C13 | 179.6° | 180.0° |
| C3 | C11 | C10 | C12 | 179.6° | 180.0° |
| C3 | C11 | C10 | H8 | 0.4° | 0.1° |
| C3 | C11 | C13 | C14 | 179.6° | 179.9° |
| C3 | C11 | C13 | H10 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| H3 | C4 | C5 | C6 | 179.7° | 180.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H5 | 179.7° | 179.9° |
| H4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| H5 | C7 | C8 | H6 | 0.3° | 0.0° |
| C12 | C9 | C14 | H7 | 180.0° | 179.7° |
| C9 | C12 | C10 | C11 | 0.1° | 0.0° |
| C9 | C12 | C10 | H9 | 180.0° | 180.0° |
| C9 | C12 | C10 | H8 | 179.9° | 180.0° |
| C12 | C9 | C14 | C13 | 0.2° | 0.0° |
| C12 | C9 | C14 | H11 | 179.8° | 180.0° |
| C14 | C9 | C12 | C10 | 0.2° | 0.0° |
| C9 | C14 | C13 | C11 | 0.1° | 0.1° |
| C14 | C9 | C12 | H9 | 179.8° | 180.0° |
| C9 | C14 | C13 | H11 | 180.0° | 179.9° |
| C9 | C14 | C13 | H10 | 179.9° | 180.0° |
| H7 | C9 | C12 | C10 | 179.8° | 179.7° |
| H7 | C9 | C12 | H9 | 0.2° | 0.3° |
| H7 | C9 | C14 | C13 | 179.8° | 179.7° |
| H7 | C9 | C14 | H11 | 0.2° | 0.3° |
| C11 | C10 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C12 | H9 | 179.9° | 180.0° |
| C10 | C11 | C13 | C14 | 0.0° | 0.0° |
| C10 | C11 | C13 | H10 | 180.0° | 180.0° |
| C12 | C10 | C11 | C13 | 0.0° | 0.0° |
| H8 | C10 | C11 | C13 | 180.0° | 180.0° |
| H8 | C10 | C12 | H9 | 0.1° | 0.0° |
| C11 | C13 | C14 | H10 | 180.0° | 179.9° |
| C11 | C13 | C14 | H11 | 179.9° | 180.0° |
| H10 | C13 | C14 | H11 | 0.1° | 0.0° |
| C15 | N1 | H12 | C2 | 180.0° | 180.0° |
| N1 | C15 | C16 | C17 | 126.2° | 119.9° |
| N1 | C15 | C16 | H13 | 122.0° | 120.0° |
| N1 | C15 | C17 | H13 | 113.7° | 119.9° |
| N1 | C15 | C16 | O2 | 8.3° | 0.0° |
| N1 | C15 | C17 | S1 | 49.5° | 60.0° |
| N1 | C15 | C17 | H14 | 71.2° | 60.0° |
| N1 | C15 | C17 | H15 | 170.2° | 180.0° |
| N1 | C15 | C16 | N2 | 171.2° | 180.0° |
| H12 | N1 | C15 | C16 | 58.8° | 25.0° |
| H12 | N1 | C15 | C17 | 67.9° | 95.0° |
| H12 | N1 | C15 | H13 | 179.9° | 145.1° |
| C16 | C15 | C17 | H13 | 112.7° | 120.1° |
| C15 | C16 | O2 | N2 | 179.4° | 180.0° |
| C16 | C15 | C17 | S1 | 176.9° | 180.0° |
| C16 | C15 | C17 | H14 | 62.3° | 60.0° |
| C16 | C15 | C17 | H15 | 56.2° | 60.0° |
| C15 | C16 | N2 | C18 | 179.2° | 179.9° |
| C15 | C16 | N2 | H17 | 0.8° | 0.0° |
| C16 | C15 | N1 | C2 | 121.1° | 155.1° |
| C17 | C15 | C16 | O2 | 117.9° | 120.0° |
| C15 | C17 | S1 | H14 | 120.7° | 120.0° |
| C15 | C17 | S1 | H15 | 120.8° | 120.0° |
| C15 | C17 | H14 | H15 | 117.8° | 120.0° |
| C15 | C17 | S1 | H16 | 180.0° | 179.9° |
| C17 | C15 | N1 | C2 | 112.1° | 85.0° |
| C17 | C15 | C16 | N2 | 62.6° | 60.1° |
| H13 | C15 | C16 | O2 | 130.3° | 120.0° |
| H13 | C15 | C17 | S1 | 64.3° | 60.0° |
| H13 | C15 | C17 | H14 | 175.0° | 179.9° |
| H13 | C15 | C17 | H15 | 56.5° | 60.1° |
| H13 | C15 | N1 | C2 | 0.2° | 35.0° |
| H13 | C15 | C16 | N2 | 49.2° | 60.0° |
| O2 | C16 | N2 | C18 | 0.3° | 0.0° |
| O2 | C16 | N2 | H17 | 179.7° | 180.0° |
| S1 | C17 | H14 | H15 | 117.7° | 120.1° |
| H14 | C17 | S1 | H16 | 59.3° | 60.1° |
| H15 | C17 | S1 | H16 | 59.3° | 60.0° |
| C18 | N2 | H17 | C16 | 180.0° | 180.0° |
| N2 | C18 | C19 | C23 | 134.5° | 120.0° |
| N2 | C18 | C19 | H18 | 114.0° | 120.0° |
| N2 | C18 | C23 | H18 | 116.5° | 120.0° |
| N2 | C18 | C19 | C20 | 48.5° | 65.0° |
| N2 | C18 | C19 | H19 | 72.4° | 175.0° |
| N2 | C18 | C19 | H20 | 169.4° | 55.0° |
| N2 | C18 | C23 | O3 | 156.6° | 0.0° |
| N2 | C18 | C23 | N6 | 24.8° | 180.0° |
| H17 | N2 | C18 | C19 | 117.9° | 95.0° |
| H17 | N2 | C18 | C23 | 11.9° | 25.0° |
| H17 | N2 | C18 | H18 | 128.5° | 145.0° |
| C19 | C18 | C23 | H18 | 111.0° | 120.0° |
| C18 | C19 | C20 | H19 | 120.9° | 120.0° |
| C18 | C19 | C20 | H20 | 120.9° | 120.0° |
| C18 | C19 | H19 | H20 | 117.2° | 120.0° |
| C18 | C19 | C20 | C21 | 136.5° | 179.9° |
| C18 | C19 | C20 | H21 | 16.3° | 60.0° |
| C18 | C19 | C20 | H22 | 103.3° | 60.0° |
| C19 | C18 | C23 | O3 | 70.9° | 120.0° |
| C19 | C18 | N2 | C16 | 62.1° | 85.0° |
| C19 | C18 | C23 | N6 | 107.7° | 60.0° |
| C23 | C18 | C19 | C20 | 85.9° | 175.0° |
| C23 | C18 | C19 | H19 | 153.2° | 55.0° |
| C23 | C18 | C19 | H20 | 34.9° | 65.0° |
| C18 | C23 | O3 | N6 | 178.5° | 180.0° |
| C18 | C23 | N6 | C24 | 178.4° | 180.0° |
| C18 | C23 | N6 | H30 | 1.6° | 0.0° |
| C23 | C18 | N2 | C16 | 168.1° | 155.0° |
| H18 | C18 | C19 | C20 | 162.5° | 55.0° |
| H18 | C18 | C19 | H19 | 41.6° | 65.0° |
| H18 | C18 | C19 | H20 | 76.7° | 175.0° |
| H18 | C18 | C23 | O3 | 40.1° | 120.0° |
| H18 | C18 | N2 | C16 | 51.5° | 35.0° |
| H18 | C18 | C23 | N6 | 141.3° | 60.0° |
| C20 | C19 | H19 | H20 | 117.2° | 120.0° |
| C19 | C20 | C21 | H21 | 120.1° | 119.9° |
| C19 | C20 | C21 | H22 | 120.1° | 120.0° |
| C19 | C20 | H21 | H22 | 119.5° | 120.0° |
| C19 | C20 | C21 | N3 | 179.0° | 180.0° |
| C19 | C20 | C21 | H23 | 57.1° | 60.0° |
| C19 | C20 | C21 | H24 | 59.1° | 60.0° |
| H19 | C19 | C20 | C21 | 102.6° | 60.1° |
| H19 | C19 | C20 | H21 | 137.2° | 180.0° |
| H19 | C19 | C20 | H22 | 17.6° | 60.0° |
| H20 | C19 | C20 | C21 | 15.6° | 59.9° |
| H20 | C19 | C20 | H21 | 104.5° | 60.0° |
| H20 | C19 | C20 | H22 | 135.8° | 180.0° |
| C21 | C20 | H21 | H22 | 119.6° | 120.0° |
| C20 | C21 | N3 | H23 | 121.9° | 119.9° |
| C20 | C21 | N3 | H24 | 121.9° | 120.0° |
| C20 | C21 | H23 | H24 | 113.6° | 120.0° |
| C20 | C21 | N3 | C22 | 64.6° | 180.0° |
| C20 | C21 | N3 | H25 | 115.4° | 0.1° |
| H21 | C20 | C21 | N3 | 60.9° | 60.1° |
| H21 | C20 | C21 | H23 | 177.2° | 179.9° |
| H21 | C20 | C21 | H24 | 61.1° | 60.0° |
| H22 | C20 | C21 | N3 | 58.8° | 59.9° |
| H22 | C20 | C21 | H23 | 63.1° | 60.0° |
| H22 | C20 | C21 | H24 | 179.2° | NaN° |
| N3 | C21 | H23 | H24 | 113.6° | 120.1° |
| C21 | N3 | C22 | H25 | 180.0° | 180.0° |
| C21 | N3 | C22 | N4 | 47.0° | 0.0° |
| C21 | N3 | C22 | N5 | 133.5° | 180.0° |
| H23 | C21 | N3 | C22 | 173.5° | 60.0° |
| H23 | C21 | N3 | H25 | 6.5° | 120.0° |
| H24 | C21 | N3 | C22 | 57.3° | 60.0° |
| H24 | C21 | N3 | H25 | 122.6° | 120.0° |
| N3 | C22 | N4 | N5 | 179.5° | 180.0° |
| N3 | C22 | N4 | H26 | 179.5° | 0.0° |
| N3 | C22 | N4 | H27 | 0.4° | 180.0° |
| N3 | C22 | N5 | H28 | 179.6° | 180.0° |
| N3 | C22 | N5 | H29 | 0.5° | 0.0° |
| H25 | N3 | C22 | N4 | 133.0° | 180.0° |
| H25 | N3 | C22 | N5 | 46.5° | 0.0° |
| C22 | N4 | H26 | H27 | 180.0° | 180.0° |
| N4 | C22 | N5 | H28 | 0.0° | 0.0° |
| N4 | C22 | N5 | H29 | 180.0° | 180.0° |
| N5 | C22 | N4 | H26 | 0.0° | 180.0° |
| N5 | C22 | N4 | H27 | 180.0° | 0.0° |
| C22 | N5 | H28 | H29 | 180.0° | 180.0° |
| O3 | C23 | N6 | C24 | 0.1° | 0.0° |
| O3 | C23 | N6 | H30 | 179.9° | 180.0° |
| C24 | N6 | H30 | C23 | 180.0° | 180.0° |
| N6 | C24 | C25 | C26 | 123.4° | 119.9° |
| N6 | C24 | C25 | H31 | 118.3° | 120.0° |
| N6 | C24 | C26 | H31 | 127.4° | 120.1° |
| N6 | C24 | C25 | O4 | 48.1° | 0.1° |
| N6 | C24 | C26 | C27 | 166.5° | 65.0° |
| N6 | C24 | C26 | H32 | 73.1° | 55.0° |
| N6 | C24 | C26 | H33 | 46.2° | 174.9° |
| N6 | C24 | C25 | N7 | 134.0° | 180.0° |
| H30 | N6 | C24 | C25 | 96.4° | 24.9° |
| H30 | N6 | C24 | C26 | 21.3° | 95.0° |
| H30 | N6 | C24 | H31 | 147.2° | 144.9° |
| C25 | C24 | C26 | H31 | 118.6° | 120.0° |
| C24 | C25 | O4 | N7 | 178.1° | 179.9° |
| C25 | C24 | C26 | C27 | 52.5° | 175.0° |
| C25 | C24 | C26 | H32 | 172.9° | 64.9° |
| C25 | C24 | C26 | H33 | 67.8° | 55.0° |
| C24 | C25 | N7 | C40 | 177.6° | 180.0° |
| C24 | C25 | N7 | H48 | 55.7° | 59.9° |
| C24 | C25 | N7 | H49 | 60.6° | 60.0° |
| C25 | C24 | N6 | C23 | 83.6° | 155.0° |
| C26 | C24 | C25 | O4 | 75.3° | 120.0° |
| C24 | C26 | C27 | H32 | 120.3° | 120.1° |
| C24 | C26 | C27 | H33 | 120.3° | 120.0° |
| C24 | C26 | H32 | H33 | 119.1° | 120.0° |
| C24 | C26 | C27 | C28 | 89.0° | 90.0° |
| C24 | C26 | C27 | C29 | 90.5° | 90.2° |
| C26 | C24 | N6 | C23 | 158.7° | 85.0° |
| C26 | C24 | C25 | N7 | 102.6° | 60.1° |
| H31 | C24 | C25 | O4 | 166.4° | 120.0° |
| H31 | C24 | C26 | C27 | 66.0° | 55.0° |
| H31 | C24 | C26 | H32 | 54.3° | 175.0° |
| H31 | C24 | C26 | H33 | 173.7° | 65.0° |
| H31 | C24 | N6 | C23 | 32.8° | 35.0° |
| H31 | C24 | C25 | N7 | 15.7° | 59.9° |
| O4 | C25 | N7 | C40 | 0.4° | 0.1° |
| O4 | C25 | N7 | H48 | 122.3° | 120.0° |
| O4 | C25 | N7 | H49 | 121.5° | 120.1° |
| C27 | C26 | H32 | H33 | 119.0° | 120.0° |
| C26 | C27 | C28 | C29 | 179.5° | 179.8° |
| C26 | C27 | C28 | C30 | 179.0° | 179.9° |
| C26 | C27 | C28 | H34 | 1.0° | 0.0° |
| C26 | C27 | C29 | C31 | 178.8° | 180.0° |
| C26 | C27 | C29 | H35 | 1.2° | 0.1° |
| H32 | C26 | C27 | C28 | 31.4° | 30.1° |
| H32 | C26 | C27 | C29 | 149.2° | 149.7° |
| H33 | C26 | C27 | C28 | 150.7° | 150.0° |
| H33 | C26 | C27 | C29 | 29.8° | 29.8° |
| C27 | C28 | C30 | H34 | 180.0° | 180.0° |
| C28 | C27 | C29 | C31 | 0.6° | 0.2° |
| C28 | C27 | C29 | H35 | 179.4° | 179.7° |
| C27 | C28 | C30 | C32 | 0.0° | 0.0° |
| C27 | C28 | C30 | H36 | 180.0° | 180.0° |
| C29 | C27 | C28 | C30 | 0.5° | 0.2° |
| C29 | C27 | C28 | H34 | 179.6° | 179.8° |
| C27 | C29 | C31 | H35 | 180.0° | 179.9° |
| C27 | C29 | C31 | C32 | 0.4° | 0.0° |
| C27 | C29 | C31 | H37 | 179.6° | 179.9° |
| C28 | C30 | C32 | H36 | 180.0° | 180.0° |
| C28 | C30 | C32 | C31 | 0.2° | 0.3° |
| C28 | C30 | C32 | O5 | 179.4° | 180.0° |
| H34 | C28 | C30 | C32 | 180.0° | 180.0° |
| H34 | C28 | C30 | H36 | 0.0° | 0.0° |
| C29 | C31 | C32 | C30 | 0.1° | 0.3° |
| C29 | C31 | C32 | H37 | 180.0° | 180.0° |
| C29 | C31 | C32 | O5 | 179.6° | 180.0° |
| H35 | C29 | C31 | C32 | 179.6° | 180.0° |
| H35 | C29 | C31 | H37 | 0.4° | 0.0° |
| C30 | C32 | C31 | O5 | 179.6° | 179.8° |
| C30 | C32 | C31 | H37 | 179.9° | 179.7° |
| C30 | C32 | O5 | H38 | 180.0° | 90.1° |
| H36 | C30 | C32 | C31 | 179.7° | 179.8° |
| H36 | C30 | C32 | O5 | 0.6° | 0.0° |
| C31 | C32 | O5 | H38 | 0.4° | 89.7° |
| H37 | C31 | C32 | O5 | 0.4° | 0.1° |
| C34 | C33 | C38 | C39 | 179.8° | 179.7° |
| C33 | C34 | C35 | H39 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.1° |
| C33 | C34 | C35 | H40 | 179.9° | 180.0° |
| C34 | C33 | C38 | C37 | 0.1° | 0.1° |
| C34 | C33 | C38 | H43 | 179.9° | 180.0° |
| C34 | C33 | C39 | C40 | 39.0° | 90.0° |
| C34 | C33 | C39 | H44 | 161.2° | 150.0° |
| C34 | C33 | C39 | H45 | 83.2° | 29.9° |
| C38 | C33 | C34 | C35 | 0.1° | 0.0° |
| C38 | C33 | C34 | H39 | 179.9° | 180.0° |
| C33 | C38 | C37 | C36 | 0.1° | 0.2° |
| C33 | C38 | C37 | H43 | 180.0° | 179.8° |
| C33 | C38 | C37 | H42 | 179.9° | 179.9° |
| C38 | C33 | C39 | C40 | 140.9° | 90.3° |
| C38 | C33 | C39 | H44 | 18.7° | 29.7° |
| C38 | C33 | C39 | H45 | 96.9° | 149.8° |
| C39 | C33 | C34 | C35 | 179.9° | 179.7° |
| C39 | C33 | C34 | H39 | 0.1° | 0.3° |
| C39 | C33 | C38 | C37 | 179.9° | 179.6° |
| C39 | C33 | C38 | H43 | 0.0° | 0.3° |
| C33 | C39 | C40 | H44 | 122.2° | 120.0° |
| C33 | C39 | C40 | H45 | 122.2° | 120.0° |
| C33 | C39 | H44 | H45 | 112.5° | 120.1° |
| C33 | C39 | C40 | N7 | 62.2° | 180.0° |
| C33 | C39 | C40 | H46 | 178.5° | 60.0° |
| C33 | C39 | C40 | H47 | 57.0° | 60.0° |
| C34 | C35 | C36 | H40 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.3° | 0.0° |
| C34 | C35 | C36 | H41 | 179.7° | 179.9° |
| H39 | C34 | C35 | C36 | 179.9° | 180.0° |
| H39 | C34 | C35 | H40 | 0.1° | 0.0° |
| C35 | C36 | C37 | H41 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.3° | 0.1° |
| C35 | C36 | C37 | H42 | 179.7° | 179.9° |
| H40 | C35 | C36 | C37 | 179.7° | 180.0° |
| H40 | C35 | C36 | H41 | 0.3° | 0.1° |
| C36 | C37 | C38 | H42 | 180.0° | 179.7° |
| C36 | C37 | C38 | H43 | 180.0° | 180.0° |
| H41 | C36 | C37 | C38 | 179.8° | 179.8° |
| H41 | C36 | C37 | H42 | 0.3° | 0.1° |
| H42 | C37 | C38 | H43 | 0.0° | 0.2° |
| C40 | C39 | H44 | H45 | 112.6° | 119.9° |
| C39 | C40 | N7 | H46 | 119.2° | 120.0° |
| C39 | C40 | N7 | H47 | 119.2° | 120.0° |
| C39 | C40 | H46 | H47 | 122.2° | 120.0° |
| C39 | C40 | N7 | H48 | 138.2° | 59.9° |
| C39 | C40 | N7 | H49 | 22.0° | 60.0° |
| C39 | C40 | N7 | C25 | 99.9° | 180.0° |
| H44 | C39 | C40 | N7 | 60.0° | 60.0° |
| H44 | C39 | C40 | H46 | 59.3° | 180.0° |
| H44 | C39 | C40 | H47 | 179.2° | 60.0° |
| H45 | C39 | C40 | N7 | 175.6° | 59.9° |
| H45 | C39 | C40 | H46 | 56.3° | 60.0° |
| H45 | C39 | C40 | H47 | 65.2° | 180.0° |
| N7 | C40 | H46 | H47 | 122.2° | 120.0° |
| C40 | N7 | H48 | H49 | 113.8° | 120.0° |
| C40 | N7 | H48 | C25 | 132.4° | 120.1° |
| C40 | N7 | H49 | C25 | 132.4° | 120.0° |
| H46 | C40 | N7 | H48 | 102.6° | 60.1° |
| H46 | C40 | N7 | H49 | 141.2° | 180.0° |
| H46 | C40 | N7 | C25 | 19.3° | 60.0° |
| H47 | C40 | N7 | H48 | 19.0° | 180.0° |
| H47 | C40 | N7 | H49 | 97.2° | 60.0° |
| H47 | C40 | N7 | C25 | 140.9° | 59.9° |
| H48 | N7 | H49 | C25 | 113.8° | 120.0° |
