PRD_001019
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.48Å | |
| O5 | C24 | sing | 1.43Å | 1.44Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C23 | N3 | sing | 1.47Å | 1.46Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C14 | sing | 1.53Å | 1.53Å | |
| C22 | O4 | sing | 1.43Å | 1.46Å | |
| O3 | C13 | doub | 1.21Å | 1.27Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | N2 | sing | 1.46Å | 1.49Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C13 | N2 | sing | 1.35Å | 1.32Å | |
| C13 | C9 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | N1 | sing | 1.47Å | 1.51Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.40Å | |
| O2 | C2 | sing | 1.43Å | 1.50Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C29 | H3 | sing | 1.08Å | 1.08Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C31 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 1.01Å | 1.00Å | |
| N3 | H12 | sing | 1.01Å | 1.00Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| N1 | H33 | sing | 0.97Å | 1.00Å | |
| C2 | H34 | sing | 1.09Å | 1.10Å | |
| C2 | H35 | sing | 1.09Å | 1.10Å | |
| C4 | H36 | sing | 1.08Å | 1.08Å | |
| C5 | H37 | sing | 1.08Å | 1.08Å | |
| C6 | H38 | sing | 1.08Å | 1.08Å | |
| C7 | H39 | sing | 1.08Å | 1.08Å | |
| C8 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C29 | C30 | 122.6° | 120.0° |
| C29 | C28 | C27 | 115.9° | 120.0° |
| C29 | C28 | H2 | 122.0° | 120.0° |
| C28 | C29 | H3 | 118.7° | 120.0° |
| C29 | C30 | C31 | 119.7° | 120.0° |
| C30 | C29 | H3 | 118.7° | 120.0° |
| C29 | C30 | H4 | 120.1° | 120.0° |
| C28 | C27 | C26 | 121.3° | 120.0° |
| C28 | C27 | H1 | 119.4° | 120.0° |
| C27 | C28 | H2 | 122.1° | 120.0° |
| C30 | C31 | C26 | 117.9° | 120.0° |
| C31 | C30 | H4 | 120.2° | 120.0° |
| C30 | C31 | H5 | 121.0° | 120.0° |
| C27 | C26 | C31 | 122.5° | 120.0° |
| C27 | C26 | C25 | 116.8° | 120.0° |
| C26 | C27 | H1 | 119.3° | 120.0° |
| C31 | C26 | C25 | 120.6° | 120.0° |
| C26 | C31 | H5 | 121.0° | 120.0° |
| C26 | C25 | C24 | 113.7° | 109.5° |
| C26 | C25 | H6 | 108.0° | 109.4° |
| C26 | C25 | H7 | 108.1° | 109.5° |
| O5 | C24 | C25 | 115.8° | 109.5° |
| O5 | C24 | C23 | 107.8° | 109.5° |
| O5 | C24 | H8 | 106.3° | 109.5° |
| C24 | O5 | H9 | 109.5° | 114.0° |
| C25 | C24 | C23 | 109.4° | 109.5° |
| C24 | C25 | H6 | 108.1° | 109.5° |
| C24 | C25 | H7 | 108.1° | 109.5° |
| C25 | C24 | H8 | 104.6° | 109.5° |
| C24 | C23 | N3 | 103.8° | 109.5° |
| C24 | C23 | C22 | 113.4° | 109.5° |
| C23 | C24 | H8 | 113.0° | 109.5° |
| C24 | C23 | H10 | 111.1° | 109.5° |
| N3 | C23 | C22 | 110.8° | 109.5° |
| N3 | C23 | H10 | 113.7° | 109.5° |
| C23 | N3 | H11 | 109.5° | 111.0° |
| C23 | N3 | H12 | 109.5° | 111.0° |
| C23 | C22 | C14 | 107.2° | 109.5° |
| C23 | C22 | O4 | 113.6° | 109.4° |
| C22 | C23 | H10 | 104.2° | 109.5° |
| C23 | C22 | H14 | 108.5° | 109.5° |
| C14 | C22 | O4 | 110.2° | 109.5° |
| C22 | C14 | C15 | 108.5° | 109.5° |
| C22 | C14 | N2 | 111.0° | 109.5° |
| C14 | C22 | H14 | 112.0° | 109.5° |
| C22 | C14 | H16 | 109.7° | 109.5° |
| O4 | C22 | H14 | 105.4° | 109.5° |
| C22 | O4 | H15 | 109.5° | 114.0° |
| O3 | C13 | N2 | 122.3° | 120.0° |
| O3 | C13 | C9 | 122.8° | 120.0° |
| C15 | C14 | N2 | 111.1° | 109.5° |
| C14 | C15 | C16 | 110.0° | 109.5° |
| C15 | C14 | H16 | 109.7° | 109.4° |
| C14 | C15 | H17 | 109.3° | 109.5° |
| C14 | C15 | H18 | 109.3° | 109.4° |
| C14 | N2 | C13 | 121.4° | 120.0° |
| N2 | C14 | H16 | 107.0° | 109.5° |
| C14 | N2 | H24 | 119.3° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C17 | C18 | C19 | 118.4° | 120.0° |
| C18 | C17 | H19 | 120.0° | 120.0° |
| C17 | C18 | H20 | 120.8° | 120.0° |
| C17 | C16 | C15 | 120.6° | 120.0° |
| C17 | C16 | C21 | 120.5° | 120.0° |
| C16 | C17 | H19 | 120.0° | 120.0° |
| C12 | C10 | C9 | 109.9° | 109.5° |
| C12 | C10 | C11 | 104.5° | 109.5° |
| C12 | C10 | H26 | 114.1° | 109.5° |
| C10 | C12 | H27 | 109.5° | 109.5° |
| C10 | C12 | H28 | 109.4° | 109.5° |
| C10 | C12 | H29 | 109.4° | 109.5° |
| N2 | C13 | C9 | 113.6° | 119.9° |
| C13 | N2 | H24 | 119.3° | 120.1° |
| C13 | C9 | C10 | 111.0° | 109.5° |
| C13 | C9 | N1 | 109.4° | 109.5° |
| C13 | C9 | H25 | 109.9° | 109.5° |
| C15 | C16 | C21 | 119.0° | 120.0° |
| C16 | C15 | H17 | 109.3° | 109.5° |
| C16 | C15 | H18 | 109.3° | 109.5° |
| C18 | C19 | C20 | 124.1° | 120.0° |
| C19 | C18 | H20 | 120.8° | 120.0° |
| C18 | C19 | H21 | 118.0° | 120.0° |
| C16 | C21 | C20 | 121.3° | 120.0° |
| C16 | C21 | H23 | 119.4° | 120.0° |
| C9 | C10 | C11 | 114.0° | 109.5° |
| C10 | C9 | N1 | 113.1° | 109.5° |
| C10 | C9 | H25 | 105.8° | 109.4° |
| C9 | C10 | H26 | 104.6° | 109.5° |
| C11 | C10 | H26 | 110.0° | 109.4° |
| C10 | C11 | H30 | 109.5° | 109.4° |
| C10 | C11 | H31 | 109.4° | 109.4° |
| C10 | C11 | H32 | 109.5° | 109.5° |
| C9 | N1 | C1 | 118.8° | 120.0° |
| N1 | C9 | H25 | 107.5° | 109.5° |
| C9 | N1 | H33 | 120.6° | 119.9° |
| C19 | C20 | C21 | 115.7° | 120.0° |
| C20 | C19 | H21 | 118.0° | 120.0° |
| C19 | C20 | H22 | 122.1° | 119.9° |
| N1 | C1 | O1 | 122.2° | 120.0° |
| N1 | C1 | C2 | 118.6° | 120.0° |
| C1 | N1 | H33 | 120.6° | 120.0° |
| C21 | C20 | H22 | 122.1° | 120.0° |
| C20 | C21 | H23 | 119.4° | 120.0° |
| C7 | C8 | C3 | 117.1° | 120.0° |
| C8 | C7 | C6 | 118.8° | 120.0° |
| C8 | C7 | H39 | 120.7° | 120.0° |
| C7 | C8 | H40 | 121.5° | 120.0° |
| C8 | C3 | O2 | 119.1° | 120.1° |
| C8 | C3 | C4 | 123.0° | 119.9° |
| C3 | C8 | H40 | 121.5° | 120.1° |
| C7 | C6 | C5 | 124.6° | 120.1° |
| C7 | C6 | H38 | 117.7° | 119.9° |
| C6 | C7 | H39 | 120.6° | 120.0° |
| C3 | O2 | C2 | 122.1° | 117.0° |
| O2 | C3 | C4 | 117.9° | 120.1° |
| O2 | C2 | C1 | 104.5° | 109.5° |
| O2 | C2 | H34 | 111.2° | 109.5° |
| O2 | C2 | H35 | 111.2° | 109.5° |
| C3 | C4 | C5 | 118.9° | 119.9° |
| C3 | C4 | H36 | 120.5° | 120.0° |
| O1 | C1 | C2 | 118.2° | 120.0° |
| C1 | C2 | H34 | 111.2° | 109.5° |
| C1 | C2 | H35 | 111.2° | 109.5° |
| C6 | C5 | C4 | 117.6° | 120.1° |
| C6 | C5 | H37 | 121.2° | 120.0° |
| C5 | C6 | H38 | 117.7° | 120.0° |
| C5 | C4 | H36 | 120.5° | 120.0° |
| C4 | C5 | H37 | 121.2° | 119.9° |
| H6 | C25 | H7 | 110.8° | 109.5° |
| H11 | N3 | H12 | 109.5° | 111.0° |
| H17 | C15 | H18 | 109.6° | 109.5° |
| H27 | C12 | H28 | 109.4° | 109.5° |
| H27 | C12 | H29 | 109.5° | 109.5° |
| H28 | C12 | H29 | 109.5° | 109.5° |
| H30 | C11 | H31 | 109.5° | 109.5° |
| H30 | C11 | H32 | 109.5° | 109.5° |
| H31 | C11 | H32 | 109.5° | 109.5° |
| H34 | C2 | H35 | 107.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C29 | C30 | H3 | 180.0° | 180.0° |
| C29 | C28 | C27 | H2 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C29 | C28 | C27 | C26 | 1.3° | 0.0° |
| C29 | C28 | C27 | H1 | 178.7° | 179.7° |
| C28 | C29 | C30 | H4 | 179.7° | 180.0° |
| C30 | C29 | C28 | C27 | 0.5° | 0.0° |
| C29 | C30 | C31 | H4 | 180.0° | 180.0° |
| C29 | C30 | C31 | C26 | 0.2° | 0.0° |
| C30 | C29 | C28 | H2 | 179.5° | 180.0° |
| C29 | C30 | C31 | H5 | 179.8° | 180.0° |
| C28 | C27 | C26 | H1 | 180.0° | 179.7° |
| C28 | C27 | C26 | C31 | 1.4° | 0.0° |
| C28 | C27 | C26 | C25 | 178.4° | 179.7° |
| C27 | C28 | C29 | H3 | 179.5° | 180.0° |
| C30 | C31 | C26 | C27 | 0.6° | 0.0° |
| C30 | C31 | C26 | H5 | 180.0° | 180.0° |
| C30 | C31 | C26 | C25 | 179.2° | 179.7° |
| C31 | C30 | C29 | H3 | 179.8° | 180.0° |
| C27 | C26 | C31 | C25 | 179.8° | 179.7° |
| C27 | C26 | C25 | C24 | 89.3° | 90.0° |
| C26 | C27 | C28 | H2 | 178.7° | 180.0° |
| C27 | C26 | C31 | H5 | 179.3° | 180.0° |
| C27 | C26 | C25 | H6 | 150.7° | 150.0° |
| C27 | C26 | C25 | H7 | 30.7° | 30.0° |
| C31 | C26 | C25 | C24 | 90.9° | 90.3° |
| C31 | C26 | C27 | H1 | 178.6° | 179.7° |
| C26 | C31 | C30 | H4 | 179.8° | 180.0° |
| C31 | C26 | C25 | H6 | 29.1° | 29.7° |
| C31 | C26 | C25 | H7 | 149.1° | 149.7° |
| C26 | C25 | C24 | O5 | 15.0° | 65.0° |
| C26 | C25 | C24 | H6 | 120.0° | 120.0° |
| C26 | C25 | C24 | H7 | 120.0° | 120.0° |
| C26 | C25 | C24 | C23 | 107.1° | 175.0° |
| C25 | C26 | C27 | H1 | 1.6° | 0.0° |
| C25 | C26 | C31 | H5 | 0.9° | 0.3° |
| C26 | C25 | H6 | H7 | 118.2° | 120.0° |
| C26 | C25 | C24 | H8 | 131.6° | 55.1° |
| O5 | C24 | C25 | C23 | 122.1° | 120.0° |
| O5 | C24 | C25 | H8 | 116.5° | 120.0° |
| O5 | C24 | C23 | H8 | 117.1° | 120.0° |
| O5 | C24 | C23 | N3 | 159.6° | 180.0° |
| O5 | C24 | C23 | C22 | 80.1° | 60.0° |
| O5 | C24 | C25 | H6 | 135.0° | 55.0° |
| O5 | C24 | C25 | H7 | 105.0° | 175.0° |
| O5 | C24 | C23 | H10 | 37.0° | 60.0° |
| C25 | C24 | C23 | H8 | 116.1° | 120.0° |
| C25 | C24 | C23 | N3 | 32.8° | 60.0° |
| C25 | C24 | C23 | C22 | 153.2° | 180.0° |
| C24 | C25 | H6 | H7 | 118.3° | 120.0° |
| C25 | C24 | O5 | H9 | 180.0° | 60.0° |
| C25 | C24 | C23 | H10 | 89.8° | 60.0° |
| C24 | C23 | N3 | C22 | 122.1° | 120.0° |
| C24 | C23 | N3 | H10 | 120.9° | 120.0° |
| C24 | C23 | C22 | H10 | 121.0° | 120.0° |
| C24 | C23 | C22 | C14 | 154.9° | 178.7° |
| C24 | C23 | C22 | O4 | 83.1° | 58.7° |
| C23 | C24 | C25 | H6 | 12.9° | 65.0° |
| C23 | C24 | C25 | H7 | 132.9° | 55.0° |
| C23 | C24 | O5 | H9 | 57.1° | 60.0° |
| C24 | C23 | N3 | H11 | 180.0° | 66.3° |
| C24 | C23 | N3 | H12 | 60.0° | 169.7° |
| C24 | C23 | C22 | H14 | 33.7° | 61.3° |
| N3 | C23 | C22 | H10 | 122.7° | 120.0° |
| N3 | C23 | C22 | C14 | 88.8° | 58.7° |
| N3 | C23 | C22 | O4 | 33.1° | 61.3° |
| N3 | C23 | C24 | H8 | 83.2° | 60.0° |
| C23 | N3 | H11 | H12 | 120.0° | 124.0° |
| N3 | C23 | C22 | H14 | 150.0° | 178.7° |
| C23 | C22 | C14 | O4 | 124.1° | 120.0° |
| C23 | C22 | C14 | H14 | 118.9° | 120.0° |
| C23 | C22 | O4 | H14 | 118.6° | 120.0° |
| C23 | C22 | C14 | C15 | 163.4° | 65.4° |
| C23 | C22 | C14 | N2 | 74.3° | 174.6° |
| C22 | C23 | C24 | H8 | 37.1° | 60.0° |
| C22 | C23 | N3 | H11 | 57.9° | 53.7° |
| C22 | C23 | N3 | H12 | 177.9° | 70.3° |
| C23 | C22 | O4 | H15 | 180.0° | 60.0° |
| C23 | C22 | C14 | H16 | 43.7° | 54.6° |
| C14 | C22 | O4 | H14 | 121.1° | 120.0° |
| C22 | C14 | C15 | N2 | 122.3° | 120.0° |
| C22 | C14 | C15 | H16 | 119.7° | 120.0° |
| C22 | C14 | N2 | H16 | 119.6° | 120.0° |
| C22 | C14 | N2 | C13 | 118.3° | 135.3° |
| C22 | C14 | C15 | C16 | 176.8° | 175.0° |
| C14 | C22 | C23 | H10 | 33.9° | 61.3° |
| C14 | C22 | O4 | H15 | 59.7° | 60.0° |
| C22 | C14 | C15 | H17 | 63.2° | 65.0° |
| C22 | C14 | C15 | H18 | 56.8° | 55.0° |
| C22 | C14 | N2 | H24 | 61.7° | 44.7° |
| O4 | C22 | C14 | C15 | 72.5° | 174.6° |
| O4 | C22 | C14 | N2 | 49.8° | 54.6° |
| O4 | C22 | C23 | H10 | 155.9° | 178.7° |
| O4 | C22 | C14 | H16 | 167.8° | 65.4° |
| O3 | C13 | N2 | C14 | 2.3° | 4.1° |
| O3 | C13 | N2 | C9 | 167.0° | 180.0° |
| O3 | C13 | C9 | C10 | 55.1° | 92.8° |
| O3 | C13 | C9 | N1 | 70.4° | 27.2° |
| O3 | C13 | N2 | H24 | 177.7° | 175.9° |
| O3 | C13 | C9 | H25 | 171.8° | 147.2° |
| C15 | C14 | N2 | H16 | 119.6° | 120.0° |
| C14 | C15 | C16 | C17 | 72.6° | 89.7° |
| C15 | C14 | N2 | C13 | 121.0° | 104.7° |
| C14 | C15 | C16 | H17 | 120.0° | 120.1° |
| C14 | C15 | C16 | H18 | 120.0° | 120.0° |
| C14 | C15 | C16 | C21 | 106.4° | 90.0° |
| C15 | C14 | C22 | H14 | 44.6° | 54.6° |
| C14 | C15 | H17 | H18 | 119.8° | 120.0° |
| C15 | C14 | N2 | H24 | 59.1° | 75.3° |
| C14 | N2 | C13 | H24 | 180.0° | 180.0° |
| C14 | N2 | C13 | C9 | 169.2° | 176.0° |
| N2 | C14 | C15 | C16 | 60.9° | 65.0° |
| N2 | C14 | C22 | H14 | 166.9° | 65.4° |
| N2 | C14 | C15 | H17 | 59.1° | 55.0° |
| N2 | C14 | C15 | H18 | 179.0° | 175.0° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 178.9° | 180.0° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 2.1° | 0.2° |
| C17 | C18 | C19 | C20 | 2.1° | 0.1° |
| C17 | C18 | C19 | H21 | 177.9° | 179.9° |
| C17 | C16 | C15 | C21 | 179.0° | 179.8° |
| C16 | C17 | C18 | C19 | 3.4° | 0.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.4° |
| C17 | C16 | C15 | H17 | 167.4° | 150.2° |
| C17 | C16 | C15 | H18 | 47.4° | 30.2° |
| C16 | C17 | C18 | H20 | 176.7° | 180.0° |
| C17 | C16 | C21 | H23 | 179.5° | 179.7° |
| C12 | C10 | C9 | C13 | 50.5° | 64.6° |
| C12 | C10 | C9 | C11 | 116.9° | 120.1° |
| C12 | C10 | C9 | H26 | 122.9° | 120.0° |
| C12 | C10 | C11 | H26 | 122.9° | 120.0° |
| C12 | C10 | C9 | N1 | 173.8° | 175.4° |
| C12 | C10 | C9 | H25 | 68.7° | 55.4° |
| C10 | C12 | H27 | H28 | 120.0° | 120.0° |
| C10 | C12 | H27 | H29 | 120.0° | 120.0° |
| C10 | C12 | H28 | H29 | 120.0° | 120.0° |
| C12 | C10 | C11 | H30 | 180.0° | 60.0° |
| C12 | C10 | C11 | H31 | 60.0° | 60.0° |
| C12 | C10 | C11 | H32 | 60.0° | 180.0° |
| N2 | C13 | C9 | C10 | 138.0° | 87.2° |
| N2 | C13 | C9 | N1 | 96.5° | 152.9° |
| C13 | N2 | C14 | H16 | 1.3° | 15.3° |
| N2 | C13 | C9 | H25 | 21.3° | 32.8° |
| C13 | C9 | C10 | N1 | 123.3° | 120.0° |
| C13 | C9 | C10 | H25 | 119.2° | 120.0° |
| C13 | C9 | C10 | C11 | 167.4° | 55.5° |
| C13 | C9 | N1 | H25 | 119.3° | 120.1° |
| C13 | C9 | N1 | C1 | 123.1° | 155.0° |
| C9 | C13 | N2 | H24 | 10.8° | 4.1° |
| C13 | C9 | C10 | H26 | 72.5° | 175.4° |
| C13 | C9 | N1 | H33 | 56.9° | 25.0° |
| C15 | C16 | C21 | C20 | 178.5° | 179.8° |
| C16 | C15 | C14 | H16 | 57.1° | 55.0° |
| C16 | C15 | H17 | H18 | 119.8° | 120.0° |
| C15 | C16 | C17 | H19 | 1.1° | 0.0° |
| C15 | C16 | C21 | H23 | 1.5° | 0.0° |
| C18 | C19 | C20 | H21 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C19 | C18 | C17 | H19 | 176.6° | 180.0° |
| C18 | C19 | C20 | H22 | 179.6° | 180.0° |
| C16 | C21 | C20 | C19 | 1.7° | 0.4° |
| C16 | C21 | C20 | H23 | 180.0° | 179.8° |
| C21 | C16 | C15 | H17 | 13.6° | 30.0° |
| C21 | C16 | C15 | H18 | 133.6° | 150.0° |
| C21 | C16 | C17 | H19 | 177.9° | 179.8° |
| C16 | C21 | C20 | H22 | 178.3° | 179.8° |
| C9 | C10 | C11 | H26 | 117.1° | 120.0° |
| C10 | C9 | N1 | H25 | 116.5° | 119.9° |
| C10 | C9 | N1 | C1 | 112.7° | 85.0° |
| C9 | C10 | C12 | H27 | 180.0° | 58.6° |
| C9 | C10 | C12 | H28 | 60.0° | 178.7° |
| C9 | C10 | C12 | H29 | 60.0° | 61.3° |
| C9 | C10 | C11 | H30 | 60.1° | 60.0° |
| C9 | C10 | C11 | H31 | 180.0° | 180.0° |
| C9 | C10 | C11 | H32 | 60.0° | 60.0° |
| C10 | C9 | N1 | H33 | 67.3° | 95.0° |
| C11 | C10 | C9 | N1 | 69.3° | 64.5° |
| C11 | C10 | C9 | H25 | 48.2° | 175.5° |
| C11 | C10 | C12 | H27 | 57.3° | 178.7° |
| C11 | C10 | C12 | H28 | 177.3° | 61.3° |
| C11 | C10 | C12 | H29 | 62.7° | 58.7° |
| C10 | C11 | H30 | H31 | 120.0° | 120.0° |
| C10 | C11 | H30 | H32 | 120.0° | 120.1° |
| C10 | C11 | H31 | H32 | 120.0° | 120.0° |
| C9 | N1 | C1 | H33 | 180.0° | 180.0° |
| C9 | N1 | C1 | O1 | 8.5° | 0.0° |
| C9 | N1 | C1 | C2 | 177.1° | 179.7° |
| N1 | C9 | C10 | H26 | 50.9° | 55.4° |
| C19 | C20 | C21 | H22 | 180.0° | 179.8° |
| C20 | C19 | C18 | H20 | 177.9° | 180.0° |
| C19 | C20 | C21 | H23 | 178.3° | 179.8° |
| N1 | C1 | C2 | O2 | 7.1° | 179.7° |
| N1 | C1 | O1 | C2 | 168.7° | 179.7° |
| C1 | N1 | C9 | H25 | 3.8° | 35.0° |
| N1 | C1 | C2 | H34 | 127.1° | 59.7° |
| N1 | C1 | C2 | H35 | 112.9° | 60.3° |
| C21 | C20 | C19 | H21 | 179.6° | 179.9° |
| C7 | C8 | C3 | H40 | 180.0° | 179.3° |
| C8 | C7 | C6 | H39 | 180.0° | 179.7° |
| C7 | C8 | C3 | O2 | 177.3° | 179.7° |
| C7 | C8 | C3 | C4 | 1.3° | 0.6° |
| C8 | C7 | C6 | C5 | 0.9° | 0.3° |
| C8 | C7 | C6 | H38 | 179.1° | 179.7° |
| C3 | C8 | C7 | C6 | 0.1° | 0.6° |
| C8 | C3 | O2 | C4 | 178.7° | 179.6° |
| C8 | C3 | O2 | C2 | 174.6° | 0.4° |
| C8 | C3 | C4 | C5 | 1.9° | 0.4° |
| C8 | C3 | C4 | H36 | 178.1° | 179.7° |
| C3 | C8 | C7 | H39 | 179.9° | 179.7° |
| C7 | C6 | C5 | H38 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C7 | C6 | C5 | H37 | 179.6° | 180.0° |
| C6 | C7 | C8 | H40 | 179.9° | 180.0° |
| C3 | O2 | C2 | C1 | 160.8° | 180.0° |
| O2 | C3 | C4 | C5 | 176.8° | 180.0° |
| C3 | O2 | C2 | H34 | 40.8° | 60.0° |
| C3 | O2 | C2 | H35 | 79.2° | 59.9° |
| O2 | C3 | C4 | H36 | 3.3° | 0.1° |
| O2 | C3 | C8 | H40 | 2.7° | 0.4° |
| C2 | O2 | C3 | C4 | 6.7° | 180.0° |
| O2 | C2 | C1 | O1 | 176.2° | 0.0° |
| O2 | C2 | C1 | H34 | 120.0° | 120.0° |
| O2 | C2 | C1 | H35 | 120.0° | 120.0° |
| O2 | C2 | H34 | H35 | 122.0° | 120.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.1° |
| C3 | C4 | C5 | H36 | 180.0° | 179.9° |
| C3 | C4 | C5 | H37 | 179.0° | 180.0° |
| C4 | C3 | C8 | H40 | 178.7° | 180.0° |
| O1 | C1 | N1 | H33 | 171.5° | 180.0° |
| O1 | C1 | C2 | H34 | 63.8° | 120.0° |
| O1 | C1 | C2 | H35 | 56.2° | 120.0° |
| C2 | C1 | N1 | H33 | 2.8° | 0.3° |
| C1 | C2 | H34 | H35 | 122.0° | 120.0° |
| C6 | C5 | C4 | H37 | 180.0° | 179.9° |
| C6 | C5 | C4 | H36 | 178.9° | 180.0° |
| C5 | C6 | C7 | H39 | 179.1° | 179.9° |
| C4 | C5 | C6 | H38 | 179.6° | 180.0° |
| H1 | C27 | C28 | H2 | 1.3° | 0.3° |
| H2 | C28 | C29 | H3 | 0.5° | 0.0° |
| H3 | C29 | C30 | H4 | 0.2° | 0.0° |
| H4 | C30 | C31 | H5 | 0.1° | 0.0° |
| H6 | C25 | C24 | H8 | 108.5° | 175.0° |
| H7 | C25 | C24 | H8 | 11.6° | 65.0° |
| H8 | C24 | O5 | H9 | 64.4° | 180.0° |
| H8 | C24 | C23 | H10 | 154.1° | 180.0° |
| H10 | C23 | N3 | H11 | 59.1° | 173.7° |
| H10 | C23 | N3 | H12 | 60.9° | 49.7° |
| H10 | C23 | C22 | H14 | 87.3° | 58.7° |
| H14 | C22 | O4 | H15 | 61.3° | 180.0° |
| H14 | C22 | C14 | H16 | 75.2° | 174.6° |
| H16 | C14 | C15 | H17 | 177.1° | 175.0° |
| H16 | C14 | C15 | H18 | 63.0° | 65.0° |
| H16 | C14 | N2 | H24 | 178.7° | 164.7° |
| H19 | C17 | C18 | H20 | 3.4° | 0.1° |
| H20 | C18 | C19 | H21 | 2.1° | 0.0° |
| H21 | C19 | C20 | H22 | 0.4° | 0.0° |
| H22 | C20 | C21 | H23 | 1.7° | 0.1° |
| H25 | C9 | C10 | H26 | 168.4° | 64.6° |
| H25 | C9 | N1 | H33 | 176.2° | 145.0° |
| H26 | C10 | C12 | H27 | 62.9° | 61.3° |
| H26 | C10 | C12 | H28 | 57.1° | 58.7° |
| H26 | C10 | C12 | H29 | 177.1° | 178.7° |
| H26 | C10 | C11 | H30 | 57.1° | 180.0° |
| H26 | C10 | C11 | H31 | 62.9° | 60.0° |
| H26 | C10 | C11 | H32 | 177.1° | 60.0° |
| H27 | C12 | H28 | H29 | 120.0° | 120.0° |
| H30 | C11 | H31 | H32 | 120.0° | 120.0° |
| H36 | C4 | C5 | H37 | 1.1° | 0.1° |
| H37 | C5 | C6 | H38 | 0.4° | 0.1° |
| H38 | C6 | C7 | H39 | 1.0° | 0.0° |
| H39 | C7 | C8 | H40 | 0.1° | 0.3° |
