PRD_001061
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | O2 | sing | 1.35Å | 1.30Å | |
| O2 | C2 | sing | 1.45Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.38Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.42Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.49Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | 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 | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C15 | sing | 1.46Å | 1.47Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.21Å | |
| C17 | C18 | sing | 1.51Å | 1.56Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| O5 | C25 | doub | 1.21Å | 1.20Å | |
| C28 | N4 | sing | 1.46Å | 1.43Å | |
| C25 | N4 | sing | 1.35Å | 1.32Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| N4 | C27 | sing | 1.47Å | 1.46Å | |
| C30 | C26 | sing | 1.53Å | 1.50Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C24 | C29 | sing | 1.53Å | 1.55Å | |
| C24 | O6 | sing | 1.43Å | 1.22Å | |
| C29 | N3 | sing | 1.46Å | 1.44Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| O6 | H40 | sing | 0.97Å | 0.95Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.28Å | |
| C10 | N2 | sing | 1.35Å | 1.32Å | |
| C16 | N3 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.2° | 120.0° |
| O1 | C1 | N1 | 123.5° | 120.0° |
| C1 | O2 | C2 | 109.2° | 116.9° |
| O2 | C1 | N1 | 115.3° | 120.0° |
| O2 | C2 | C3 | 120.3° | 109.4° |
| O2 | C2 | H1 | 106.7° | 109.5° |
| O2 | C2 | H2 | 106.7° | 109.5° |
| C3 | C2 | H1 | 106.7° | 109.5° |
| C3 | C2 | H2 | 106.7° | 109.4° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | C8 | 121.4° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 118.2° | 120.0° |
| C3 | C4 | C5 | 122.5° | 120.0° |
| C3 | C4 | H3 | 118.8° | 120.0° |
| C3 | C8 | C7 | 119.4° | 120.0° |
| C3 | C8 | H7 | 120.3° | 120.0° |
| C5 | C4 | H3 | 118.8° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H4 | 120.4° | 120.0° |
| C6 | C5 | H4 | 120.4° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.0° |
| C5 | C6 | H5 | 120.6° | 120.0° |
| C7 | C6 | H5 | 120.6° | 120.1° |
| C6 | C7 | C8 | 121.8° | 120.1° |
| C6 | C7 | H6 | 119.1° | 119.9° |
| C8 | C7 | H6 | 119.1° | 120.0° |
| C7 | C8 | H7 | 120.3° | 120.0° |
| C9 | N1 | H8 | 119.7° | 120.0° |
| N1 | C9 | C10 | 106.0° | 109.5° |
| N1 | C9 | C11 | 110.8° | 109.4° |
| N1 | C9 | H9 | 111.6° | 109.4° |
| C9 | N1 | C1 | 120.6° | 120.1° |
| H8 | N1 | C1 | 119.7° | 119.9° |
| C10 | C9 | C11 | 107.7° | 109.5° |
| C10 | C9 | H9 | 110.2° | 109.5° |
| C9 | C10 | O3 | 120.7° | 120.0° |
| C9 | C10 | N2 | 113.1° | 120.0° |
| C11 | C9 | H9 | 110.4° | 109.4° |
| C9 | C11 | C12 | 113.8° | 109.5° |
| C9 | C11 | H10 | 108.3° | 109.5° |
| C9 | C11 | H11 | 108.4° | 109.4° |
| O3 | C10 | N2 | 126.2° | 120.0° |
| C12 | C11 | H10 | 108.4° | 109.4° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C11 | C12 | C13 | 107.4° | 109.5° |
| C11 | C12 | C14 | 107.3° | 109.4° |
| C11 | C12 | H12 | 110.1° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| C13 | C12 | C14 | 111.1° | 109.5° |
| C13 | C12 | H12 | 110.4° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.4° |
| C14 | C12 | H12 | 110.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.4° |
| C12 | C14 | H18 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| C15 | N2 | H19 | 119.3° | 120.0° |
| N2 | C15 | C16 | 107.4° | 109.5° |
| N2 | C15 | C17 | 111.8° | 109.4° |
| N2 | C15 | H20 | 109.6° | 109.5° |
| C15 | N2 | C10 | 121.4° | 120.0° |
| H19 | N2 | C10 | 119.3° | 120.0° |
| C16 | C15 | C17 | 110.4° | 109.5° |
| C16 | C15 | H20 | 108.9° | 109.5° |
| C15 | C16 | O4 | 120.6° | 120.0° |
| C15 | C16 | N3 | 115.3° | 120.0° |
| C17 | C15 | H20 | 108.7° | 109.4° |
| C15 | C17 | C18 | 112.1° | 109.5° |
| C15 | C17 | H21 | 108.8° | 109.5° |
| C15 | C17 | H22 | 108.8° | 109.5° |
| O4 | C16 | N3 | 124.1° | 120.0° |
| C18 | C17 | H21 | 108.8° | 109.5° |
| C18 | C17 | H22 | 108.8° | 109.5° |
| C17 | C18 | C19 | 122.3° | 120.1° |
| C17 | C18 | C20 | 121.0° | 120.0° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| C19 | C18 | C20 | 116.6° | 120.0° |
| C18 | C19 | C21 | 121.0° | 120.0° |
| C18 | C19 | H23 | 119.5° | 120.0° |
| C18 | C20 | C22 | 122.2° | 120.0° |
| C18 | C20 | H24 | 118.9° | 120.0° |
| C21 | C19 | H23 | 119.5° | 120.0° |
| C19 | C21 | C23 | 121.5° | 120.0° |
| C19 | C21 | H25 | 119.2° | 120.0° |
| C22 | C20 | H24 | 118.9° | 120.0° |
| C20 | C22 | C23 | 121.0° | 120.0° |
| C20 | C22 | H26 | 119.5° | 120.0° |
| C23 | C21 | H25 | 119.3° | 120.0° |
| C21 | C23 | C22 | 117.7° | 120.0° |
| C21 | C23 | H27 | 121.2° | 120.0° |
| C23 | C22 | H26 | 119.5° | 120.0° |
| C22 | C23 | H27 | 121.2° | 120.0° |
| O5 | C25 | N4 | 122.1° | 120.0° |
| O5 | C25 | C26 | 120.7° | 120.0° |
| C28 | N4 | C25 | 117.0° | 120.0° |
| C28 | N4 | C27 | 121.4° | 120.0° |
| N4 | C28 | H34 | 109.5° | 109.5° |
| N4 | C28 | H35 | 109.5° | 109.5° |
| N4 | C28 | H36 | 109.5° | 109.5° |
| N4 | C25 | C26 | 117.2° | 120.0° |
| C25 | N4 | C27 | 121.5° | 120.0° |
| C25 | C26 | C30 | 115.9° | 109.5° |
| C25 | C26 | H28 | 107.8° | 109.5° |
| C25 | C26 | H29 | 107.8° | 109.5° |
| N4 | C27 | H31 | 109.5° | 109.5° |
| N4 | C27 | H32 | 109.5° | 109.4° |
| N4 | C27 | H33 | 109.5° | 109.4° |
| C26 | C30 | C29 | 109.9° | 109.5° |
| C30 | C26 | H28 | 107.8° | 109.5° |
| C30 | C26 | H29 | 107.8° | 109.5° |
| C26 | C30 | H38 | 109.4° | 109.5° |
| C26 | C30 | H39 | 109.4° | 109.5° |
| C30 | C29 | C24 | 117.6° | 109.5° |
| C30 | C29 | N3 | 107.8° | 109.5° |
| C30 | C29 | H37 | 106.6° | 109.4° |
| C29 | C30 | H38 | 109.4° | 109.5° |
| C29 | C30 | H39 | 109.3° | 109.4° |
| C29 | C24 | O6 | 125.9° | 109.5° |
| C24 | C29 | N3 | 110.3° | 109.5° |
| C24 | C29 | H37 | 106.4° | 109.4° |
| C29 | C24 | H41 | 105.2° | 109.4° |
| C29 | C24 | H42 | 105.2° | 109.5° |
| C24 | O6 | H40 | 109.5° | 114.0° |
| O6 | C24 | H41 | 105.2° | 109.5° |
| O6 | C24 | H42 | 105.2° | 109.5° |
| C29 | N3 | H30 | 120.7° | 120.0° |
| N3 | C29 | H37 | 107.8° | 109.5° |
| C29 | N3 | C16 | 118.6° | 120.0° |
| H28 | C26 | H29 | 109.5° | 109.4° |
| H30 | N3 | C16 | 120.7° | 119.9° |
| H31 | C27 | H32 | 109.5° | 109.5° |
| H31 | C27 | H33 | 109.4° | 109.5° |
| H32 | C27 | H33 | 109.5° | 109.4° |
| H34 | C28 | H35 | 109.5° | 109.4° |
| H34 | C28 | H36 | 109.4° | 109.5° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| H38 | C30 | H39 | 109.5° | 109.4° |
| H41 | C24 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 178.4° | 179.7° |
| O1 | C1 | O2 | C2 | 42.6° | 0.0° |
| O1 | C1 | N1 | C9 | 1.1° | 0.0° |
| O1 | C1 | N1 | H8 | 178.9° | 180.0° |
| C1 | O2 | C2 | C3 | 161.4° | 180.0° |
| C1 | O2 | C2 | H1 | 77.1° | 60.0° |
| C1 | O2 | C2 | H2 | 39.9° | 60.1° |
| O2 | C1 | N1 | C9 | 179.5° | 179.7° |
| O2 | C1 | N1 | H8 | 0.5° | 0.3° |
| O2 | C2 | C3 | H1 | 121.5° | 120.0° |
| O2 | C2 | C3 | H2 | 121.6° | 120.0° |
| O2 | C2 | H1 | H2 | 115.1° | 120.1° |
| O2 | C2 | C3 | C4 | 38.4° | 90.0° |
| O2 | C2 | C3 | C8 | 144.2° | 90.3° |
| C2 | O2 | C1 | N1 | 139.0° | 179.7° |
| C3 | C2 | H1 | H2 | 115.1° | 120.0° |
| C2 | C3 | C4 | C8 | 177.5° | 179.7° |
| C2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C2 | C3 | C4 | H3 | 0.6° | 0.0° |
| C2 | C3 | C8 | C7 | 178.7° | 179.8° |
| C2 | C3 | C8 | H7 | 1.3° | 0.0° |
| H1 | C2 | C3 | C4 | 159.9° | 30.0° |
| H1 | C2 | C3 | C8 | 22.7° | 149.7° |
| H2 | C2 | C3 | C4 | 83.1° | 150.0° |
| H2 | C2 | C3 | C8 | 94.3° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.9° | 0.0° |
| C3 | C4 | C5 | H4 | 177.1° | 179.9° |
| C4 | C3 | C8 | C7 | 1.3° | 0.5° |
| C4 | C3 | C8 | H7 | 178.7° | 179.7° |
| C8 | C3 | C4 | C5 | 2.0° | 0.2° |
| C8 | C3 | C4 | H3 | 178.1° | 179.8° |
| C3 | C8 | C7 | C6 | 1.7° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 178.3° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 3.2° | 0.0° |
| C4 | C5 | C6 | H5 | 176.8° | 179.9° |
| H3 | C4 | C5 | C6 | 177.1° | 180.0° |
| H3 | C4 | C5 | H4 | 2.9° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.7° | 0.2° |
| C5 | C6 | C7 | H6 | 177.3° | 180.0° |
| H4 | C5 | C6 | C7 | 176.8° | 179.9° |
| H4 | C5 | C6 | H5 | 3.2° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 178.3° | 179.7° |
| H5 | C6 | C7 | C8 | 177.3° | 179.9° |
| H5 | C6 | C7 | H6 | 2.7° | 0.1° |
| H6 | C7 | C8 | H7 | 1.7° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 118.7° | 120.0° |
| N1 | C9 | C10 | H9 | 120.9° | 120.0° |
| N1 | C9 | C11 | H9 | 124.2° | 119.9° |
| N1 | C9 | C10 | O3 | 40.3° | 0.0° |
| N1 | C9 | C11 | C12 | 55.7° | 65.0° |
| N1 | C9 | C11 | H10 | 65.0° | 55.0° |
| N1 | C9 | C11 | H11 | 176.3° | 175.0° |
| N1 | C9 | C10 | N2 | 138.9° | 180.0° |
| H8 | N1 | C9 | C10 | 57.0° | 25.0° |
| H8 | N1 | C9 | C11 | 59.6° | 95.0° |
| H8 | N1 | C9 | H9 | 176.9° | 145.0° |
| C10 | C9 | C11 | H9 | 120.3° | 120.1° |
| C9 | C10 | O3 | N2 | 179.0° | 180.0° |
| C10 | C9 | C11 | C12 | 171.2° | 175.0° |
| C10 | C9 | C11 | H10 | 50.6° | 65.0° |
| C10 | C9 | C11 | H11 | 68.2° | 55.0° |
| C9 | C10 | N2 | C15 | 179.5° | 180.0° |
| C9 | C10 | N2 | H19 | 0.6° | 0.0° |
| C10 | C9 | N1 | C1 | 123.0° | 155.0° |
| C11 | C9 | C10 | O3 | 78.4° | 120.0° |
| C9 | C11 | C12 | H10 | 120.6° | 120.0° |
| C9 | C11 | C12 | H11 | 120.6° | 120.0° |
| C9 | C11 | H10 | H11 | 118.0° | 120.0° |
| C9 | C11 | C12 | C13 | 158.7° | 175.1° |
| C9 | C11 | C12 | C14 | 81.8° | 65.0° |
| C9 | C11 | C12 | H12 | 38.5° | 55.0° |
| C11 | C9 | N1 | C1 | 120.4° | 85.0° |
| C11 | C9 | C10 | N2 | 102.5° | 60.1° |
| H9 | C9 | C10 | O3 | 161.2° | 120.0° |
| H9 | C9 | C11 | C12 | 68.5° | 55.0° |
| H9 | C9 | C11 | H10 | 170.8° | 175.0° |
| H9 | C9 | C11 | H11 | 52.1° | 65.0° |
| H9 | C9 | N1 | C1 | 3.0° | 34.9° |
| H9 | C9 | C10 | N2 | 18.0° | 60.0° |
| O3 | C10 | N2 | C15 | 1.5° | 0.1° |
| O3 | C10 | N2 | H19 | 178.5° | 180.0° |
| C12 | C11 | H10 | H11 | 118.0° | 120.0° |
| C11 | C12 | C13 | C14 | 117.0° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C14 | H12 | 120.1° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 60.0° |
| C11 | C12 | C13 | H14 | 60.0° | 180.0° |
| C11 | C12 | C13 | H15 | 60.0° | 60.0° |
| C11 | C12 | C14 | H16 | 180.0° | 60.1° |
| C11 | C12 | C14 | H17 | 60.0° | 60.0° |
| C11 | C12 | C14 | H18 | 60.0° | 180.0° |
| H10 | C11 | C12 | C13 | 38.1° | 55.0° |
| H10 | C11 | C12 | C14 | 157.5° | 175.0° |
| H10 | C11 | C12 | H12 | 82.1° | 65.0° |
| H11 | C11 | C12 | C13 | 80.7° | 65.0° |
| H11 | C11 | C12 | C14 | 38.8° | 55.0° |
| H11 | C11 | C12 | H12 | 159.1° | 175.0° |
| C13 | C12 | C14 | H12 | 122.9° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H15 | 120.0° | 119.9° |
| C13 | C12 | C14 | H16 | 62.9° | 59.9° |
| C13 | C12 | C14 | H17 | 57.1° | 180.0° |
| C13 | C12 | C14 | H18 | 177.1° | 60.0° |
| C14 | C12 | C13 | H13 | 63.0° | 60.0° |
| C14 | C12 | C13 | H14 | 177.0° | 60.1° |
| C14 | C12 | C13 | H15 | 57.0° | 180.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 119.9° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 59.9° | 180.0° |
| H12 | C12 | C13 | H14 | 60.1° | 60.0° |
| H12 | C12 | C13 | H15 | 179.9° | 60.0° |
| H12 | C12 | C14 | H16 | 59.9° | 180.0° |
| H12 | C12 | C14 | H17 | 179.9° | 60.0° |
| H12 | C12 | C14 | H18 | 60.1° | 60.1° |
| H13 | C13 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
| C15 | N2 | H19 | C10 | 180.0° | 179.9° |
| N2 | C15 | C16 | C17 | 122.2° | 120.0° |
| N2 | C15 | C16 | H20 | 118.6° | 120.1° |
| N2 | C15 | C17 | H20 | 121.0° | 120.0° |
| N2 | C15 | C16 | O4 | 43.2° | 0.1° |
| N2 | C15 | C17 | C18 | 77.3° | 65.0° |
| N2 | C15 | C17 | H21 | 43.1° | 55.0° |
| N2 | C15 | C17 | H22 | 162.3° | 174.9° |
| N2 | C15 | C16 | N3 | 138.7° | 180.0° |
| H19 | N2 | C15 | C16 | 120.4° | 25.0° |
| H19 | N2 | C15 | C17 | 0.9° | 95.0° |
| H19 | N2 | C15 | H20 | 121.5° | 145.0° |
| C16 | C15 | C17 | H20 | 119.4° | 120.0° |
| C15 | C16 | O4 | N3 | 177.9° | 179.9° |
| C16 | C15 | C17 | C18 | 163.1° | 175.0° |
| C16 | C15 | C17 | H21 | 76.5° | 65.0° |
| C16 | C15 | C17 | H22 | 42.7° | 54.9° |
| C15 | C16 | N3 | C29 | 178.1° | 180.0° |
| C15 | C16 | N3 | H30 | 1.9° | 0.0° |
| C16 | C15 | N2 | C10 | 59.6° | 155.0° |
| C17 | C15 | C16 | O4 | 78.9° | 120.0° |
| C15 | C17 | C18 | H21 | 120.4° | 120.0° |
| C15 | C17 | C18 | H22 | 120.4° | 120.0° |
| C15 | C17 | H21 | H22 | 118.8° | 120.0° |
| C15 | C17 | C18 | C19 | 115.4° | 90.0° |
| C15 | C17 | C18 | C20 | 64.0° | 90.3° |
| C17 | C15 | N2 | C10 | 179.0° | 85.0° |
| C17 | C15 | C16 | N3 | 99.2° | 60.0° |
| H20 | C15 | C16 | O4 | 161.8° | 120.0° |
| H20 | C15 | C17 | C18 | 43.7° | 55.0° |
| H20 | C15 | C17 | H21 | 164.1° | 175.0° |
| H20 | C15 | C17 | H22 | 76.7° | 65.1° |
| H20 | C15 | N2 | C10 | 58.5° | 35.0° |
| H20 | C15 | C16 | N3 | 20.1° | 60.0° |
| O4 | C16 | N3 | C29 | 3.9° | 0.1° |
| O4 | C16 | N3 | H30 | 176.2° | 180.0° |
| C18 | C17 | H21 | H22 | 118.8° | 120.0° |
| C17 | C18 | C19 | C20 | 179.4° | 179.7° |
| C17 | C18 | C19 | C21 | 178.5° | 180.0° |
| C17 | C18 | C19 | H23 | 1.5° | 0.1° |
| C17 | C18 | C20 | C22 | 179.5° | 180.0° |
| C17 | C18 | C20 | H24 | 0.4° | 0.1° |
| H21 | C17 | C18 | C19 | 5.0° | 30.0° |
| H21 | C17 | C18 | C20 | 175.6° | 149.7° |
| H22 | C17 | C18 | C19 | 124.2° | 150.0° |
| H22 | C17 | C18 | C20 | 56.4° | 29.8° |
| C18 | C19 | C21 | H23 | 180.0° | 179.9° |
| C19 | C18 | C20 | C22 | 0.1° | 0.2° |
| C19 | C18 | C20 | H24 | 179.9° | 179.6° |
| C18 | C19 | C21 | C23 | 1.7° | 0.1° |
| C18 | C19 | C21 | H25 | 178.3° | 179.9° |
| C20 | C18 | C19 | C21 | 0.9° | 0.3° |
| C20 | C18 | C19 | H23 | 179.1° | 179.8° |
| C18 | C20 | C22 | H24 | 180.0° | 179.9° |
| C18 | C20 | C22 | C23 | 0.4° | 0.0° |
| C18 | C20 | C22 | H26 | 179.6° | 180.0° |
| C19 | C21 | C23 | H25 | 180.0° | 180.0° |
| C19 | C21 | C23 | C22 | 1.4° | 0.2° |
| C19 | C21 | C23 | H27 | 178.6° | 180.0° |
| H23 | C19 | C21 | C23 | 178.2° | 180.0° |
| H23 | C19 | C21 | H25 | 1.7° | 0.0° |
| C20 | C22 | C23 | C21 | 0.4° | 0.3° |
| C20 | C22 | C23 | H26 | 180.0° | 180.0° |
| C20 | C22 | C23 | H27 | 179.6° | 179.9° |
| H24 | C20 | C22 | C23 | 179.6° | 179.9° |
| H24 | C20 | C22 | H26 | 0.4° | 0.1° |
| C21 | C23 | C22 | H27 | 180.0° | 179.8° |
| C21 | C23 | C22 | H26 | 179.6° | 179.8° |
| H25 | C21 | C23 | C22 | 178.6° | 179.8° |
| H25 | C21 | C23 | H27 | 1.4° | 0.0° |
| H26 | C22 | C23 | H27 | 0.4° | 0.0° |
| O5 | C25 | N4 | C28 | 2.0° | 180.0° |
| O5 | C25 | N4 | C26 | 178.1° | 180.0° |
| O5 | C25 | N4 | C27 | 175.8° | 0.0° |
| O5 | C25 | C26 | C30 | 19.0° | 0.0° |
| O5 | C25 | C26 | H28 | 101.9° | 120.1° |
| O5 | C25 | C26 | H29 | 140.0° | 120.0° |
| C28 | N4 | C25 | C27 | 177.8° | 179.9° |
| C28 | N4 | C25 | C26 | 179.8° | 0.0° |
| C28 | N4 | C27 | H31 | 180.0° | 90.0° |
| C28 | N4 | C27 | H32 | 60.0° | 30.1° |
| C28 | N4 | C27 | H33 | 60.0° | 150.0° |
| N4 | C28 | H34 | H35 | 120.0° | 120.0° |
| N4 | C28 | H34 | H36 | 120.0° | 120.0° |
| N4 | C28 | H35 | H36 | 120.0° | 120.0° |
| N4 | C25 | C26 | C30 | 162.8° | 180.0° |
| N4 | C25 | C26 | H28 | 76.3° | 60.0° |
| N4 | C25 | C26 | H29 | 41.9° | 60.0° |
| C25 | N4 | C27 | H31 | 2.3° | 90.0° |
| C25 | N4 | C27 | H32 | 117.7° | 150.0° |
| C25 | N4 | C27 | H33 | 122.3° | 30.1° |
| C25 | N4 | C28 | H34 | 180.0° | 90.1° |
| C25 | N4 | C28 | H35 | 60.0° | 150.0° |
| C25 | N4 | C28 | H36 | 60.0° | 30.0° |
| C26 | C25 | N4 | C27 | 2.4° | 180.0° |
| C25 | C26 | C30 | H28 | 120.9° | 120.0° |
| C25 | C26 | C30 | H29 | 120.9° | 120.0° |
| C25 | C26 | C30 | C29 | 156.2° | 180.0° |
| C25 | C26 | H28 | H29 | 117.1° | 119.9° |
| C25 | C26 | C30 | H38 | 36.1° | 60.0° |
| C25 | C26 | C30 | H39 | 83.7° | 60.0° |
| N4 | C27 | H31 | H32 | 120.0° | 120.0° |
| N4 | C27 | H31 | H33 | 120.0° | 120.0° |
| N4 | C27 | H32 | H33 | 120.0° | 119.9° |
| C27 | N4 | C28 | H34 | 2.2° | 90.0° |
| C27 | N4 | C28 | H35 | 117.8° | 29.9° |
| C27 | N4 | C28 | H36 | 122.2° | 150.0° |
| C26 | C30 | C29 | H38 | 120.1° | 120.1° |
| C26 | C30 | C29 | H39 | 120.1° | 120.0° |
| C26 | C30 | C29 | C24 | 159.0° | 175.0° |
| C26 | C30 | C29 | N3 | 75.6° | 65.0° |
| C30 | C26 | H28 | H29 | 117.1° | 120.0° |
| C26 | C30 | C29 | H37 | 39.8° | 55.0° |
| C26 | C30 | H38 | H39 | 119.8° | 120.0° |
| C30 | C29 | C24 | N3 | 124.1° | 120.0° |
| C30 | C29 | C24 | H37 | 119.3° | 120.0° |
| C30 | C29 | C24 | O6 | 178.6° | 55.0° |
| C30 | C29 | N3 | H37 | 114.7° | 120.0° |
| C29 | C30 | C26 | H28 | 82.9° | 60.0° |
| C29 | C30 | C26 | H29 | 35.3° | 60.0° |
| C30 | C29 | N3 | H30 | 68.8° | 25.1° |
| C29 | C30 | H38 | H39 | 119.8° | 119.9° |
| C30 | C29 | C24 | H41 | 59.1° | 175.0° |
| C30 | C29 | C24 | H42 | 56.4° | 65.0° |
| C30 | C29 | N3 | C16 | 111.2° | 155.0° |
| C29 | C24 | O6 | H41 | 122.2° | 120.0° |
| C29 | C24 | O6 | H42 | 122.2° | 120.0° |
| C24 | C29 | N3 | H37 | 115.8° | 120.0° |
| C24 | C29 | N3 | H30 | 60.8° | 95.0° |
| C24 | C29 | C30 | H38 | 38.9° | 54.9° |
| C24 | C29 | C30 | H39 | 80.9° | 65.0° |
| C29 | C24 | O6 | H40 | 180.0° | 179.9° |
| C29 | C24 | H41 | H42 | 112.6° | 120.1° |
| C24 | C29 | N3 | C16 | 119.3° | 85.0° |
| O6 | C24 | C29 | N3 | 54.6° | 65.0° |
| O6 | C24 | C29 | H37 | 62.1° | 175.0° |
| O6 | C24 | H41 | H42 | 112.6° | 120.0° |
| C29 | N3 | H30 | C16 | 180.0° | 180.0° |
| N3 | C29 | C30 | H38 | 164.3° | 175.0° |
| N3 | C29 | C30 | H39 | 44.4° | 55.1° |
| N3 | C29 | C24 | H41 | 176.8° | 55.0° |
| N3 | C29 | C24 | H42 | 67.6° | 175.0° |
| H28 | C26 | C30 | H38 | 157.1° | 180.0° |
| H28 | C26 | C30 | H39 | 37.2° | 60.0° |
| H29 | C26 | C30 | H38 | 84.8° | 60.0° |
| H29 | C26 | C30 | H39 | 155.3° | NaN° |
| H30 | N3 | C29 | H37 | 176.6° | 145.0° |
| H31 | C27 | H32 | H33 | 120.0° | 120.1° |
| H34 | C28 | H35 | H36 | 120.0° | 120.0° |
| H37 | C29 | C30 | H38 | 80.3° | 65.0° |
| H37 | C29 | C30 | H39 | 159.9° | 175.1° |
| H37 | C29 | C24 | H41 | 60.1° | 65.0° |
| H37 | C29 | C24 | H42 | 175.7° | 55.0° |
| H37 | C29 | N3 | C16 | 3.5° | 35.0° |
| H40 | O6 | C24 | H41 | 57.8° | 60.0° |
| H40 | O6 | C24 | H42 | 57.8° | 60.0° |
