PRD_001045
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.40Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | C17 | sing | 1.46Å | 1.47Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | O3 | doub | 1.21Å | 1.22Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | N3 | sing | 1.47Å | 1.47Å | |
| C30 | C20 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| O4 | C22 | sing | 1.43Å | 1.44Å | |
| C22 | C29 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| O5 | C23 | doub | 1.21Å | 1.22Å | |
| C23 | N4 | sing | 1.34Å | 1.35Å | |
| C24 | N4 | sing | 1.40Å | 1.40Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C29 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H28 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H29 | sing | 1.08Å | 1.08Å | |
| O6 | C30 | doub | 1.21Å | 1.22Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | C31 | sing | 1.47Å | 1.46Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | H34 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H35 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | H36 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | H37 | sing | 1.08Å | 1.08Å | |
| C37 | H38 | sing | 1.08Å | 1.08Å | |
| O7 | C38 | doub | 1.21Å | 1.22Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C40 | C41 | sing | 1.53Å | 143.98Å | |
| C41 | C42 | sing | 1.53Å | 0.00Å | |
| C42 | C43 | sing | 1.51Å | 0.00Å | |
| C43 | O8 | doub | 1.21Å | 0.00Å | |
| C43 | O9 | sing | 1.34Å | 0.00Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C41 | H43 | sing | 1.09Å | 0.00Å | |
| C41 | H44 | sing | 1.09Å | 0.00Å | |
| C42 | H45 | sing | 1.09Å | 0.00Å | |
| C42 | H46 | sing | 1.09Å | 0.00Å | |
| O9 | H47 | sing | 0.97Å | 0.00Å | |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| N1 | C38 | sing | 1.35Å | 1.36Å | |
| C18 | N3 | sing | 1.35Å | 1.36Å | |
| C30 | N5 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.3° | 120.0° |
| O1 | C1 | N2 | 123.4° | 120.0° |
| C1 | C2 | C3 | 108.7° | 109.5° |
| C1 | C2 | N1 | 107.8° | 109.5° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C2 | C1 | N2 | 119.3° | 120.0° |
| C3 | C2 | N1 | 111.8° | 109.5° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.5° |
| N1 | C2 | H1 | 110.1° | 109.4° |
| C2 | N1 | H2 | 118.6° | 120.1° |
| C2 | N1 | C38 | 122.8° | 120.0° |
| H2 | N1 | C38 | 118.6° | 120.0° |
| C4 | C3 | H3 | 108.6° | 109.4° |
| C4 | C3 | H4 | 108.6° | 109.5° |
| C3 | C4 | C9 | 120.2° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C9 | C4 | C5 | 119.2° | 120.1° |
| C4 | C9 | C8 | 120.3° | 120.0° |
| C4 | C9 | H8 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | C8 | 118.9° | 119.9° |
| C6 | C7 | O2 | 119.5° | 120.1° |
| C8 | C7 | O2 | 121.5° | 120.0° |
| C7 | C8 | C9 | 119.3° | 119.9° |
| C7 | C8 | H7 | 120.3° | 120.1° |
| C7 | O2 | C10 | 116.8° | 117.0° |
| C9 | C8 | H7 | 120.4° | 120.0° |
| C8 | C9 | H8 | 119.8° | 120.0° |
| O2 | C10 | C11 | 109.5° | 109.5° |
| O2 | C10 | H9 | 109.5° | 109.5° |
| O2 | C10 | H10 | 109.5° | 109.5° |
| C11 | C10 | H9 | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | C16 | 119.9° | 120.0° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| C12 | C11 | C16 | 119.1° | 120.0° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C11 | C12 | H11 | 120.4° | 120.0° |
| C11 | C16 | C15 | 119.8° | 120.0° |
| C11 | C16 | H15 | 120.1° | 120.0° |
| C13 | C12 | H11 | 120.4° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C12 | C13 | H12 | 120.2° | 120.0° |
| C14 | C13 | H12 | 120.2° | 120.0° |
| C13 | C14 | C15 | 117.6° | 120.0° |
| C13 | C14 | H13 | 121.2° | 120.0° |
| C15 | C14 | H13 | 121.2° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C14 | C15 | H14 | 120.3° | 120.0° |
| C16 | C15 | H14 | 120.2° | 120.0° |
| C15 | C16 | H15 | 120.1° | 120.0° |
| C17 | N2 | H16 | 119.2° | 120.0° |
| N2 | C17 | C18 | 111.4° | 109.5° |
| N2 | C17 | C19 | 110.9° | 109.4° |
| N2 | C17 | H17 | 109.2° | 109.5° |
| C17 | N2 | C1 | 121.7° | 120.0° |
| H16 | N2 | C1 | 119.2° | 120.0° |
| C18 | C17 | C19 | 108.4° | 109.4° |
| C18 | C17 | H17 | 108.6° | 109.5° |
| C17 | C18 | O3 | 119.0° | 120.0° |
| C17 | C18 | N3 | 116.5° | 120.0° |
| C19 | C17 | H17 | 108.1° | 109.5° |
| C17 | C19 | H18 | 109.5° | 109.5° |
| C17 | C19 | H19 | 109.4° | 109.5° |
| C17 | C19 | H20 | 109.4° | 109.5° |
| O3 | C18 | N3 | 124.5° | 120.0° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| N3 | C20 | C30 | 107.1° | 109.5° |
| N3 | C20 | C21 | 112.4° | 109.4° |
| N3 | C20 | H21 | 110.0° | 109.5° |
| C20 | N3 | H30 | 118.2° | 120.0° |
| C20 | N3 | C18 | 123.6° | 120.0° |
| C30 | C20 | C21 | 109.1° | 109.5° |
| C30 | C20 | H21 | 109.3° | 109.5° |
| C20 | C30 | O6 | 118.0° | 120.0° |
| C20 | C30 | N5 | 119.3° | 120.0° |
| C21 | C20 | H21 | 108.8° | 109.5° |
| C20 | C21 | C22 | 119.5° | 109.5° |
| C20 | C21 | H22 | 106.9° | 109.5° |
| C20 | C21 | H23 | 106.9° | 109.5° |
| C22 | C21 | H22 | 106.9° | 109.5° |
| C22 | C21 | H23 | 106.9° | 109.5° |
| C21 | C22 | O4 | 107.7° | 110.5° |
| C21 | C22 | C29 | 116.5° | 110.5° |
| C21 | C22 | C23 | 114.0° | 110.5° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| O4 | C22 | C29 | 108.5° | 110.5° |
| O4 | C22 | C23 | 108.6° | 110.6° |
| C22 | O4 | H24 | 109.5° | 114.0° |
| C29 | C22 | C23 | 101.2° | 104.1° |
| C22 | C29 | C24 | 106.5° | 106.3° |
| C22 | C29 | C28 | 132.9° | 132.9° |
| C22 | C23 | O5 | 123.9° | 126.4° |
| C22 | C23 | N4 | 109.6° | 107.1° |
| O5 | C23 | N4 | 126.5° | 126.5° |
| C23 | N4 | C24 | 109.1° | 112.3° |
| C23 | N4 | H25 | 125.4° | 123.9° |
| C24 | N4 | H25 | 125.5° | 123.8° |
| N4 | C24 | C29 | 111.6° | 110.2° |
| N4 | C24 | C25 | 125.8° | 130.8° |
| C29 | C24 | C25 | 122.6° | 119.0° |
| C24 | C29 | C28 | 120.5° | 120.8° |
| C24 | C25 | C26 | 117.3° | 120.1° |
| C24 | C25 | H26 | 121.4° | 119.9° |
| C26 | C25 | H26 | 121.4° | 120.0° |
| C25 | C26 | C27 | 120.0° | 120.4° |
| C25 | C26 | H27 | 120.0° | 119.8° |
| C27 | C26 | H27 | 120.0° | 119.8° |
| C26 | C27 | C28 | 120.8° | 119.8° |
| C26 | C27 | H28 | 119.6° | 120.1° |
| C28 | C27 | H28 | 119.6° | 120.1° |
| C27 | C28 | C29 | 117.7° | 119.9° |
| C27 | C28 | H29 | 121.1° | 120.0° |
| C29 | C28 | H29 | 121.2° | 120.0° |
| O6 | C30 | N5 | 122.7° | 120.0° |
| H30 | N3 | C18 | 118.2° | 120.0° |
| C31 | N5 | H31 | 119.2° | 120.0° |
| N5 | C31 | C32 | 109.1° | 109.5° |
| N5 | C31 | H32 | 109.6° | 109.5° |
| N5 | C31 | H33 | 109.6° | 109.5° |
| C31 | N5 | C30 | 121.5° | 120.0° |
| H31 | N5 | C30 | 119.2° | 120.0° |
| C32 | C31 | H32 | 109.6° | 109.4° |
| C32 | C31 | H33 | 109.6° | 109.5° |
| C31 | C32 | C33 | 119.8° | 120.0° |
| C31 | C32 | C37 | 121.3° | 120.0° |
| H32 | C31 | H33 | 109.5° | 109.5° |
| C33 | C32 | C37 | 118.9° | 120.0° |
| C32 | C33 | C34 | 119.6° | 120.0° |
| C32 | C33 | H34 | 120.2° | 120.0° |
| C32 | C37 | C36 | 119.8° | 120.0° |
| C32 | C37 | H38 | 120.1° | 120.0° |
| C34 | C33 | H34 | 120.2° | 120.0° |
| C33 | C34 | C35 | 120.0° | 120.0° |
| C33 | C34 | H35 | 120.0° | 120.0° |
| C35 | C34 | H35 | 120.0° | 120.0° |
| C34 | C35 | C36 | 119.0° | 119.9° |
| C34 | C35 | H36 | 120.5° | 120.0° |
| C36 | C35 | H36 | 120.5° | 120.1° |
| C35 | C36 | C37 | 119.9° | 120.0° |
| C35 | C36 | H37 | 120.1° | 120.0° |
| C37 | C36 | H37 | 120.1° | 119.9° |
| C36 | C37 | H38 | 120.1° | 120.0° |
| O7 | C38 | C39 | 118.8° | 120.0° |
| O7 | C38 | N1 | 123.9° | 120.0° |
| C38 | C39 | C40 | 111.2° | 109.5° |
| C38 | C39 | H39 | 109.0° | 109.5° |
| C38 | C39 | H40 | 109.0° | 109.4° |
| C39 | C38 | N1 | 117.3° | 120.0° |
| C39 | C40 | C41 | 16.8° | 109.5° |
| C40 | C39 | H39 | 109.0° | 109.4° |
| C40 | C39 | H40 | 109.1° | 109.5° |
| C39 | C40 | H41 | 124.8° | 109.5° |
| C39 | C40 | H42 | 124.8° | 109.5° |
| C40 | C41 | C42 | 90.0° | 109.4° |
| C41 | C40 | H41 | 124.8° | 109.5° |
| C41 | C40 | H42 | 124.8° | 109.5° |
| C40 | C41 | H43 | 90.0° | 109.4° |
| C40 | C41 | H44 | 90.0° | 109.5° |
| C41 | C42 | C43 | 90.0° | 109.5° |
| C42 | C41 | H43 | 90.0° | 109.5° |
| C42 | C41 | H44 | 90.0° | 109.5° |
| C41 | C42 | H45 | 90.0° | 109.5° |
| C41 | C42 | H46 | 90.0° | 109.5° |
| C42 | C43 | O8 | 90.0° | 120.0° |
| C42 | C43 | O9 | 90.0° | 120.0° |
| C43 | C42 | H45 | 90.0° | 109.4° |
| C43 | C42 | H46 | 90.0° | 109.5° |
| O8 | C43 | O9 | 90.0° | 120.0° |
| C43 | O9 | H47 | 90.0° | 117.0° |
| H39 | C39 | H40 | 109.5° | 109.4° |
| H41 | C40 | H42 | 109.5° | 109.5° |
| H43 | C41 | H44 | 90.0° | 109.5° |
| H45 | C42 | H46 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 179.1° | 179.7° |
| O1 | C1 | C2 | C3 | 81.8° | 100.0° |
| O1 | C1 | C2 | N1 | 39.6° | 20.0° |
| O1 | C1 | C2 | H1 | 159.4° | 140.0° |
| O1 | C1 | N2 | C17 | 7.7° | 0.1° |
| O1 | C1 | N2 | H16 | 172.4° | 180.0° |
| C1 | C2 | C3 | N1 | 118.9° | 120.1° |
| C1 | C2 | C3 | H1 | 119.2° | 120.0° |
| C1 | C2 | N1 | H1 | 119.4° | 119.9° |
| C1 | C2 | N1 | H2 | 64.0° | 120.0° |
| C1 | C2 | C3 | C4 | 169.4° | 175.0° |
| C1 | C2 | C3 | H3 | 70.1° | 65.0° |
| C1 | C2 | C3 | H4 | 48.9° | 55.0° |
| C2 | C1 | N2 | C17 | 173.2° | 179.7° |
| C2 | C1 | N2 | H16 | 6.7° | 0.3° |
| C1 | C2 | N1 | C38 | 115.9° | 60.0° |
| C3 | C2 | N1 | H1 | 121.3° | 120.0° |
| C3 | C2 | N1 | H2 | 55.4° | 120.0° |
| C2 | C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C3 | C4 | H4 | 120.5° | 120.0° |
| C2 | C3 | H3 | H4 | 118.5° | 120.0° |
| C2 | C3 | C4 | C9 | 90.3° | 89.9° |
| C2 | C3 | C4 | C5 | 91.8° | 89.7° |
| C3 | C2 | C1 | N2 | 97.4° | 79.7° |
| C3 | C2 | N1 | C38 | 124.7° | 60.0° |
| C2 | N1 | H2 | C38 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 71.8° | 65.0° |
| N1 | C2 | C3 | H3 | 48.7° | 55.0° |
| N1 | C2 | C3 | H4 | 167.7° | 175.0° |
| C2 | N1 | C38 | O7 | 49.5° | 0.0° |
| C2 | N1 | C38 | C39 | 132.3° | 180.0° |
| N1 | C2 | C1 | N2 | 141.3° | 160.2° |
| H1 | C2 | N1 | H2 | 176.6° | 0.0° |
| H1 | C2 | C3 | C4 | 50.2° | 55.0° |
| H1 | C2 | C3 | H3 | 170.6° | 175.0° |
| H1 | C2 | C3 | H4 | 70.3° | 65.0° |
| H1 | C2 | C1 | N2 | 21.5° | 40.3° |
| H1 | C2 | N1 | C38 | 3.4° | 180.0° |
| H2 | N1 | C38 | O7 | 130.5° | 180.0° |
| H2 | N1 | C38 | C39 | 47.7° | 0.0° |
| C4 | C3 | H3 | H4 | 118.5° | 120.0° |
| C3 | C4 | C9 | C5 | 178.0° | 179.7° |
| C3 | C4 | C5 | C6 | 172.6° | 179.9° |
| C3 | C4 | C5 | H5 | 7.4° | 0.0° |
| C3 | C4 | C9 | C8 | 173.5° | 179.7° |
| C3 | C4 | C9 | H8 | 6.5° | 0.0° |
| H3 | C3 | C4 | C9 | 30.3° | 30.1° |
| H3 | C3 | C4 | C5 | 147.7° | 150.3° |
| H4 | C3 | C4 | C9 | 149.2° | 150.0° |
| H4 | C3 | C4 | C5 | 28.7° | 30.3° |
| C9 | C4 | C5 | C6 | 5.4° | 0.3° |
| C9 | C4 | C5 | H5 | 174.6° | 179.7° |
| C4 | C9 | C8 | C7 | 7.5° | 0.6° |
| C4 | C9 | C8 | H8 | 180.0° | 179.7° |
| C4 | C9 | C8 | H7 | 172.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 5.8° | 0.1° |
| C4 | C5 | C6 | H6 | 174.2° | 179.9° |
| C5 | C4 | C9 | C8 | 4.5° | 0.6° |
| C5 | C4 | C9 | H8 | 175.5° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 17.9° | 0.1° |
| C5 | C6 | C7 | O2 | 158.1° | 179.9° |
| H5 | C5 | C6 | C7 | 174.2° | 180.0° |
| H5 | C5 | C6 | H6 | 5.8° | 0.1° |
| C6 | C7 | C8 | O2 | 175.9° | 180.0° |
| C6 | C7 | C8 | C9 | 18.7° | 0.2° |
| C6 | C7 | C8 | H7 | 161.3° | 180.0° |
| C6 | C7 | O2 | C10 | 133.5° | 179.9° |
| H6 | C6 | C7 | C8 | 162.1° | 180.0° |
| H6 | C6 | C7 | O2 | 21.9° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | H8 | 172.4° | 179.7° |
| C8 | C7 | O2 | C10 | 50.6° | 0.0° |
| O2 | C7 | C8 | C9 | 157.2° | 179.7° |
| O2 | C7 | C8 | H7 | 22.8° | 0.0° |
| C7 | O2 | C10 | C11 | 122.9° | 180.0° |
| C7 | O2 | C10 | H9 | 117.1° | 60.0° |
| C7 | O2 | C10 | H10 | 2.9° | 60.0° |
| H7 | C8 | C9 | H8 | 7.5° | 0.0° |
| O2 | C10 | C11 | H9 | 120.0° | 120.1° |
| O2 | C10 | C11 | H10 | 120.0° | 120.0° |
| O2 | C10 | H9 | H10 | 120.0° | 120.0° |
| O2 | C10 | C11 | C12 | 112.9° | 89.7° |
| O2 | C10 | C11 | C16 | 65.3° | 90.1° |
| C11 | C10 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | C16 | 178.2° | 179.8° |
| C10 | C11 | C12 | C13 | 159.1° | 180.0° |
| C10 | C11 | C12 | H11 | 20.9° | 0.0° |
| C10 | C11 | C16 | C15 | 160.0° | 179.7° |
| C10 | C11 | C16 | H15 | 20.0° | 0.1° |
| H9 | C10 | C11 | C12 | 127.1° | 150.2° |
| H9 | C10 | C11 | C16 | 54.6° | 30.0° |
| H10 | C10 | C11 | C12 | 7.1° | 30.3° |
| H10 | C10 | C11 | C16 | 174.7° | 150.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 19.6° | 0.0° |
| C11 | C12 | C13 | H12 | 160.4° | 180.0° |
| C12 | C11 | C16 | C15 | 18.3° | 0.5° |
| C12 | C11 | C16 | H15 | 161.7° | 179.7° |
| C16 | C11 | C12 | C13 | 19.2° | 0.3° |
| C16 | C11 | C12 | H11 | 160.8° | 179.8° |
| C11 | C16 | C15 | C14 | 17.7° | 0.5° |
| C11 | C16 | C15 | H15 | 180.0° | 179.8° |
| C11 | C16 | C15 | H14 | 162.3° | 179.7° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 18.7° | 0.0° |
| C12 | C13 | C14 | H13 | 161.3° | 179.9° |
| H11 | C12 | C13 | C14 | 160.4° | 180.0° |
| H11 | C12 | C13 | H12 | 19.6° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 17.7° | 0.3° |
| C13 | C14 | C15 | H14 | 162.3° | 180.0° |
| H12 | C13 | C14 | C15 | 161.3° | 180.0° |
| H12 | C13 | C14 | H13 | 18.7° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 179.8° |
| C14 | C15 | C16 | H15 | 162.3° | 179.7° |
| H13 | C14 | C15 | C16 | 162.3° | 179.9° |
| H13 | C14 | C15 | H14 | 17.7° | 0.1° |
| H14 | C15 | C16 | H15 | 17.7° | 0.0° |
| C17 | N2 | H16 | C1 | 180.0° | 180.0° |
| N2 | C17 | C18 | C19 | 122.3° | 119.9° |
| N2 | C17 | C18 | H17 | 120.4° | 120.0° |
| N2 | C17 | C19 | H17 | 119.7° | 120.0° |
| N2 | C17 | C18 | O3 | 40.8° | 0.1° |
| N2 | C17 | C19 | H18 | 180.0° | 60.0° |
| N2 | C17 | C19 | H19 | 60.0° | 60.0° |
| N2 | C17 | C19 | H20 | 60.0° | 180.0° |
| N2 | C17 | C18 | N3 | 139.0° | 180.0° |
| H16 | N2 | C17 | C18 | 88.1° | 24.9° |
| H16 | N2 | C17 | C19 | 32.8° | 95.0° |
| H16 | N2 | C17 | H17 | 151.9° | 145.0° |
| C18 | C17 | C19 | H17 | 117.6° | 120.0° |
| C17 | C18 | O3 | N3 | 179.8° | 179.9° |
| C18 | C17 | C19 | H18 | 57.4° | 180.0° |
| C18 | C17 | C19 | H19 | 177.4° | 60.0° |
| C18 | C17 | C19 | H20 | 62.6° | 60.0° |
| C17 | C18 | N3 | C20 | 175.2° | 180.0° |
| C17 | C18 | N3 | H30 | 4.8° | 0.0° |
| C18 | C17 | N2 | C1 | 92.0° | 155.0° |
| C19 | C17 | C18 | O3 | 81.6° | 120.0° |
| C17 | C19 | H18 | H19 | 120.0° | 120.0° |
| C17 | C19 | H18 | H20 | 120.0° | 120.0° |
| C17 | C19 | H19 | H20 | 120.0° | 120.0° |
| C19 | C17 | N2 | C1 | 147.1° | 85.1° |
| C19 | C17 | C18 | N3 | 98.6° | 60.1° |
| H17 | C17 | C18 | O3 | 161.1° | 120.0° |
| H17 | C17 | C19 | H18 | 60.2° | 60.0° |
| H17 | C17 | C19 | H19 | 59.8° | 180.0° |
| H17 | C17 | C19 | H20 | 179.8° | 60.0° |
| H17 | C17 | N2 | C1 | 28.0° | 35.0° |
| H17 | C17 | C18 | N3 | 18.7° | 60.0° |
| O3 | C18 | N3 | C20 | 5.0° | 0.0° |
| O3 | C18 | N3 | H30 | 175.0° | 180.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| N3 | C20 | C30 | C21 | 122.0° | 120.0° |
| N3 | C20 | C30 | H21 | 119.2° | 120.0° |
| N3 | C20 | C21 | H21 | 122.1° | 120.0° |
| N3 | C20 | C21 | C22 | 67.2° | 65.0° |
| N3 | C20 | C21 | H22 | 54.2° | 55.0° |
| N3 | C20 | C21 | H23 | 171.4° | 175.0° |
| N3 | C20 | C30 | O6 | 47.4° | 0.1° |
| C20 | N3 | H30 | C18 | 180.0° | 180.0° |
| N3 | C20 | C30 | N5 | 131.7° | 180.0° |
| C30 | C20 | C21 | H21 | 119.2° | 120.1° |
| C30 | C20 | C21 | C22 | 174.1° | 175.0° |
| C30 | C20 | C21 | H22 | 64.5° | 65.0° |
| C30 | C20 | C21 | H23 | 52.7° | 55.0° |
| C20 | C30 | O6 | N5 | 179.1° | 180.0° |
| C30 | C20 | N3 | H30 | 71.2° | 25.0° |
| C20 | C30 | N5 | C31 | 170.9° | 180.0° |
| C20 | C30 | N5 | H31 | 9.1° | 0.0° |
| C30 | C20 | N3 | C18 | 108.8° | 155.0° |
| C20 | C21 | C22 | H22 | 121.4° | 120.0° |
| C20 | C21 | C22 | H23 | 121.4° | 120.0° |
| C20 | C21 | H22 | H23 | 115.5° | 120.0° |
| C20 | C21 | C22 | O4 | 157.9° | 62.4° |
| C20 | C21 | C22 | C29 | 35.8° | 175.0° |
| C20 | C21 | C22 | C23 | 81.5° | 60.3° |
| C21 | C20 | C30 | O6 | 74.5° | 120.0° |
| C21 | C20 | N3 | H30 | 48.7° | 95.0° |
| C21 | C20 | N3 | C18 | 131.3° | 85.0° |
| C21 | C20 | C30 | N5 | 106.3° | 60.0° |
| H21 | C20 | C21 | C22 | 54.9° | 55.0° |
| H21 | C20 | C21 | H22 | 176.3° | 174.9° |
| H21 | C20 | C21 | H23 | 66.5° | 65.0° |
| H21 | C20 | C30 | O6 | 166.6° | 120.0° |
| H21 | C20 | N3 | H30 | 170.1° | 145.0° |
| H21 | C20 | N3 | C18 | 9.9° | 35.0° |
| H21 | C20 | C30 | N5 | 12.6° | 60.0° |
| C22 | C21 | H22 | H23 | 115.5° | 120.0° |
| C21 | C22 | O4 | C29 | 126.9° | 122.6° |
| C21 | C22 | O4 | C23 | 123.9° | 122.7° |
| C21 | C22 | C29 | C23 | 124.2° | 118.6° |
| C21 | C22 | O4 | H24 | 103.8° | 180.0° |
| C21 | C22 | C23 | O5 | 64.6° | 61.4° |
| C21 | C22 | C23 | N4 | 114.9° | 118.6° |
| C21 | C22 | C29 | C24 | 121.2° | 118.7° |
| C21 | C22 | C29 | C28 | 62.0° | 61.4° |
| H22 | C21 | C22 | O4 | 80.7° | 57.6° |
| H22 | C21 | C22 | C29 | 157.2° | 65.0° |
| H22 | C21 | C22 | C23 | 39.9° | 179.7° |
| H23 | C21 | C22 | O4 | 36.5° | 177.6° |
| H23 | C21 | C22 | C29 | 85.6° | 55.0° |
| H23 | C21 | C22 | C23 | 157.1° | 59.6° |
| O4 | C22 | C29 | C23 | 114.2° | 118.8° |
| O4 | C22 | C23 | O5 | 55.5° | 61.3° |
| O4 | C22 | C23 | N4 | 125.0° | 118.7° |
| O4 | C22 | C29 | C24 | 117.2° | 118.8° |
| O4 | C22 | C29 | C28 | 59.6° | 61.2° |
| C29 | C22 | O4 | H24 | 129.3° | 57.4° |
| C29 | C22 | C23 | O5 | 169.6° | 180.0° |
| C29 | C22 | C23 | N4 | 11.0° | 0.0° |
| C22 | C29 | C24 | N4 | 5.6° | 0.1° |
| C22 | C29 | C24 | C28 | 177.3° | 179.9° |
| C22 | C29 | C24 | C25 | 173.7° | 180.0° |
| C22 | C29 | C28 | C27 | 167.2° | 179.9° |
| C22 | C29 | C28 | H29 | 12.8° | 0.0° |
| C23 | C22 | O4 | H24 | 20.1° | 57.3° |
| C22 | C23 | O5 | N4 | 179.4° | 180.0° |
| C22 | C23 | N4 | C24 | 15.0° | 0.0° |
| C22 | C23 | N4 | H25 | 165.0° | 180.0° |
| C23 | C22 | C29 | C24 | 3.0° | 0.0° |
| C23 | C22 | C29 | C28 | 173.8° | 180.0° |
| O5 | C23 | N4 | C24 | 165.6° | 180.0° |
| O5 | C23 | N4 | H25 | 14.4° | 0.0° |
| C23 | N4 | C24 | H25 | 180.0° | 180.0° |
| C23 | N4 | C24 | C29 | 13.3° | 0.1° |
| C23 | N4 | C24 | C25 | 166.0° | 180.0° |
| N4 | C24 | C29 | C25 | 179.3° | 180.0° |
| N4 | C24 | C25 | C26 | 179.7° | 180.0° |
| N4 | C24 | C25 | H26 | 0.3° | 0.1° |
| N4 | C24 | C29 | C28 | 177.1° | 180.0° |
| H25 | N4 | C24 | C29 | 166.8° | 180.0° |
| H25 | N4 | C24 | C25 | 14.0° | 0.0° |
| C29 | C24 | C25 | C26 | 1.2° | 0.1° |
| C29 | C24 | C25 | H26 | 178.9° | 180.0° |
| C24 | C29 | C28 | C27 | 9.2° | 0.0° |
| C24 | C29 | C28 | H29 | 170.8° | 179.9° |
| C24 | C25 | C26 | H26 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 4.6° | 0.0° |
| C24 | C25 | C26 | H27 | 175.4° | 180.0° |
| C25 | C24 | C29 | C28 | 3.6° | 0.1° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 10.7° | 0.0° |
| C25 | C26 | C27 | H28 | 169.3° | 180.0° |
| H26 | C25 | C26 | C27 | 175.4° | 180.0° |
| H26 | C25 | C26 | H27 | 4.6° | 0.1° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 12.8° | 0.0° |
| C26 | C27 | C28 | H29 | 167.2° | 180.0° |
| H27 | C26 | C27 | C28 | 169.3° | 180.0° |
| H27 | C26 | C27 | H28 | 10.7° | 0.0° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| H28 | C27 | C28 | C29 | 167.2° | 180.0° |
| H28 | C27 | C28 | H29 | 12.8° | 0.1° |
| O6 | C30 | N5 | C31 | 10.0° | 0.0° |
| O6 | C30 | N5 | H31 | 170.0° | 180.0° |
| C31 | N5 | H31 | C30 | 180.0° | 180.0° |
| N5 | C31 | C32 | H32 | 119.9° | 120.0° |
| N5 | C31 | C32 | H33 | 119.9° | 120.0° |
| N5 | C31 | H32 | H33 | 120.2° | 120.0° |
| N5 | C31 | C32 | C33 | 94.9° | 90.0° |
| N5 | C31 | C32 | C37 | 84.3° | 90.3° |
| H31 | N5 | C31 | C32 | 62.9° | 0.0° |
| H31 | N5 | C31 | H32 | 57.1° | 120.0° |
| H31 | N5 | C31 | H33 | 177.2° | 120.0° |
| C32 | C31 | H32 | H33 | 120.2° | 120.0° |
| C31 | C32 | C33 | C37 | 179.2° | 179.8° |
| C31 | C32 | C33 | C34 | 164.9° | 180.0° |
| C31 | C32 | C33 | H34 | 15.1° | 0.0° |
| C31 | C32 | C37 | C36 | 165.3° | 179.8° |
| C31 | C32 | C37 | H38 | 14.7° | 0.0° |
| C32 | C31 | N5 | C30 | 117.2° | 180.0° |
| H32 | C31 | C32 | C33 | 25.0° | 30.0° |
| H32 | C31 | C32 | C37 | 155.8° | 149.7° |
| H32 | C31 | N5 | C30 | 122.9° | 60.0° |
| H33 | C31 | C32 | C33 | 145.2° | 150.0° |
| H33 | C31 | C32 | C37 | 35.6° | 29.8° |
| H33 | C31 | N5 | C30 | 2.8° | 60.0° |
| C32 | C33 | C34 | H34 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 14.2° | 0.1° |
| C32 | C33 | C34 | H35 | 165.8° | 180.0° |
| C33 | C32 | C37 | C36 | 13.9° | 0.5° |
| C33 | C32 | C37 | H38 | 166.1° | 179.8° |
| C37 | C32 | C33 | C34 | 14.3° | 0.3° |
| C37 | C32 | C33 | H34 | 165.7° | 179.8° |
| C32 | C37 | C36 | C35 | 13.3° | 0.4° |
| C32 | C37 | C36 | H38 | 180.0° | 179.8° |
| C32 | C37 | C36 | H37 | 166.7° | 179.8° |
| C33 | C34 | C35 | H35 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 13.4° | 0.0° |
| C33 | C34 | C35 | H36 | 166.5° | 180.0° |
| H34 | C33 | C34 | C35 | 165.8° | 180.0° |
| H34 | C33 | C34 | H35 | 14.2° | 0.1° |
| C34 | C35 | C36 | H36 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 13.0° | 0.2° |
| C34 | C35 | C36 | H37 | 167.0° | 180.0° |
| H35 | C34 | C35 | C36 | 166.6° | 180.0° |
| H35 | C34 | C35 | H36 | 13.5° | 0.1° |
| C35 | C36 | C37 | H37 | 180.0° | 179.8° |
| C35 | C36 | C37 | H38 | 166.7° | 179.8° |
| H36 | C35 | C36 | C37 | 167.0° | 179.8° |
| H36 | C35 | C36 | H37 | 13.0° | 0.0° |
| H37 | C36 | C37 | H38 | 13.3° | 0.0° |
| O7 | C38 | C39 | N1 | 178.3° | 180.0° |
| O7 | C38 | C39 | C40 | 93.8° | 0.1° |
| O7 | C38 | C39 | H39 | 145.9° | 120.0° |
| O7 | C38 | C39 | H40 | 26.5° | 120.0° |
| C38 | C39 | C40 | H39 | 120.3° | 120.1° |
| C38 | C39 | C40 | H40 | 120.3° | 120.0° |
| C38 | C39 | C40 | C41 | 29.5° | 180.0° |
| C38 | C39 | H39 | H40 | 119.2° | 120.0° |
| C38 | C39 | C40 | H41 | 66.4° | 60.0° |
| C38 | C39 | C40 | H42 | 125.5° | 60.0° |
| C39 | C40 | C41 | H41 | 95.9° | 120.0° |
| C39 | C40 | C41 | H42 | 95.9° | 120.0° |
| C39 | C40 | C41 | C42 | 90.0° | 180.0° |
| C40 | C39 | H39 | H40 | 119.2° | 120.0° |
| C39 | C40 | H41 | H42 | 169.7° | 120.0° |
| C39 | C40 | C41 | H43 | 90.0° | 60.0° |
| C39 | C40 | C41 | H44 | 90.0° | 60.0° |
| C40 | C39 | C38 | N1 | 84.5° | 180.0° |
| C40 | C41 | C42 | H43 | 90.0° | 120.0° |
| C40 | C41 | C42 | H44 | 90.0° | 120.0° |
| C40 | C41 | C42 | C43 | 90.0° | 180.0° |
| C41 | C40 | C39 | H39 | 149.8° | 59.9° |
| C41 | C40 | C39 | H40 | 90.7° | 60.0° |
| C41 | C40 | H41 | H42 | 169.8° | 120.0° |
| C40 | C41 | H43 | H44 | 90.0° | 120.0° |
| C40 | C41 | C42 | H45 | 90.0° | 60.0° |
| C40 | C41 | C42 | H46 | 90.0° | 60.0° |
| C41 | C42 | C43 | H45 | 90.0° | 120.0° |
| C41 | C42 | C43 | H46 | 90.0° | 120.0° |
| C41 | C42 | C43 | O8 | 90.0° | 0.0° |
| C41 | C42 | C43 | O9 | 90.0° | 180.0° |
| C42 | C41 | C40 | H41 | 90.0° | 60.0° |
| C42 | C41 | C40 | H42 | 90.0° | 60.0° |
| C42 | C41 | H43 | H44 | 90.0° | 120.0° |
| C41 | C42 | H45 | H46 | 90.0° | 120.0° |
| C42 | C43 | O8 | O9 | 90.0° | 180.0° |
| C43 | C42 | C41 | H43 | 90.0° | 60.0° |
| C43 | C42 | C41 | H44 | 90.0° | 60.0° |
| C43 | C42 | H45 | H46 | 90.0° | 120.0° |
| C42 | C43 | O9 | H47 | 90.0° | 180.0° |
| O8 | C43 | C42 | H45 | 90.0° | 120.0° |
| O8 | C43 | C42 | H46 | 90.0° | 120.0° |
| O8 | C43 | O9 | H47 | 90.0° | 0.0° |
| O9 | C43 | C42 | H45 | 90.0° | 60.0° |
| O9 | C43 | C42 | H46 | 90.0° | 60.0° |
| H39 | C39 | C40 | H41 | 53.8° | 180.0° |
| H39 | C39 | C40 | H42 | 114.3° | 60.1° |
| H39 | C39 | C38 | N1 | 35.8° | 60.0° |
| H40 | C39 | C40 | H41 | 173.3° | 60.0° |
| H40 | C39 | C40 | H42 | 5.2° | 180.0° |
| H40 | C39 | C38 | N1 | 155.2° | 60.0° |
| H41 | C40 | C41 | H43 | 90.0° | 180.0° |
| H41 | C40 | C41 | H44 | 90.0° | 60.0° |
| H42 | C40 | C41 | H43 | 90.0° | 60.0° |
| H42 | C40 | C41 | H44 | 90.0° | 180.0° |
| H43 | C41 | C42 | H45 | 90.0° | 180.0° |
| H43 | C41 | C42 | H46 | 90.0° | 60.0° |
| H44 | C41 | C42 | H45 | 90.0° | 60.0° |
| H44 | C41 | C42 | H46 | 90.0° | 180.0° |
