PRD_000406
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C13 | sing | 1.51Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | sing | 1.34Å | 1.25Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| N2 | C14 | sing | 1.46Å | 1.45Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | O5 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | O6 | doub | 1.21Å | 1.24Å | |
| C18 | O7 | sing | 1.34Å | 1.24Å | |
| O7 | H21 | sing | 0.97Å | 0.95Å | |
| N3 | C19 | sing | 1.46Å | 1.45Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | O8 | doub | 1.21Å | 1.24Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | O9 | doub | 1.21Å | 1.24Å | |
| C23 | O10 | sing | 1.34Å | 1.24Å | |
| O10 | H28 | sing | 0.97Å | 0.95Å | |
| N4 | C24 | sing | 1.47Å | 1.45Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.56Å | |
| C24 | C26 | sing | 1.53Å | 1.55Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | O11 | doub | 1.21Å | 1.25Å | |
| C25 | O12 | sing | 1.34Å | 1.25Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | C29 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| O12 | H40 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | N2 | sing | 1.35Å | 1.32Å | |
| C15 | N3 | sing | 1.35Å | 1.33Å | |
| C20 | N4 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.8° | 120.0° |
| O1 | C1 | N1 | 124.0° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | N1 | 116.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 117.8° | 120.0° |
| N1 | C3 | C4 | 108.9° | 109.5° |
| N1 | C3 | C13 | 115.8° | 109.4° |
| N1 | C3 | H5 | 108.1° | 109.5° |
| C3 | N1 | C1 | 124.3° | 120.0° |
| H4 | N1 | C1 | 117.9° | 120.0° |
| C4 | C3 | C13 | 109.3° | 109.5° |
| C4 | C3 | H5 | 107.2° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.5° |
| C3 | C4 | H6 | 108.9° | 109.5° |
| C3 | C4 | H7 | 108.9° | 109.5° |
| C13 | C3 | H5 | 107.2° | 109.5° |
| C3 | C13 | O4 | 121.7° | 120.0° |
| C3 | C13 | N2 | 114.9° | 120.0° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C5 | C4 | H7 | 108.9° | 109.5° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | C8 | 121.1° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| C6 | C5 | C8 | 118.5° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | H8 | 119.6° | 120.0° |
| C5 | C8 | C9 | 120.4° | 120.0° |
| C5 | C8 | H10 | 119.8° | 120.1° |
| C7 | C6 | H8 | 119.7° | 120.0° |
| C6 | C7 | C10 | 121.0° | 120.0° |
| C6 | C7 | H9 | 119.5° | 120.0° |
| C10 | C7 | H9 | 119.5° | 120.0° |
| C7 | C10 | C9 | 117.9° | 120.0° |
| C7 | C10 | C11 | 121.2° | 120.0° |
| C9 | C8 | H10 | 119.8° | 120.0° |
| C8 | C9 | C10 | 121.4° | 120.0° |
| C8 | C9 | H11 | 119.3° | 120.0° |
| C10 | C9 | H11 | 119.3° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C10 | C11 | C12 | 114.0° | 109.5° |
| C10 | C11 | H12 | 108.3° | 109.5° |
| C10 | C11 | H13 | 108.3° | 109.5° |
| C12 | C11 | H12 | 108.3° | 109.4° |
| C12 | C11 | H13 | 108.3° | 109.5° |
| C11 | C12 | O2 | 119.7° | 120.0° |
| C11 | C12 | O3 | 118.6° | 120.0° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| O2 | C12 | O3 | 121.7° | 120.0° |
| C12 | O2 | H14 | 109.5° | 117.0° |
| O4 | C13 | N2 | 123.4° | 120.0° |
| C14 | N2 | H15 | 118.7° | 120.0° |
| N2 | C14 | C15 | 106.9° | 109.5° |
| N2 | C14 | C16 | 107.9° | 109.4° |
| N2 | C14 | H16 | 110.9° | 109.4° |
| C14 | N2 | C13 | 122.6° | 120.0° |
| H15 | N2 | C13 | 118.7° | 120.0° |
| C15 | C14 | C16 | 111.6° | 109.5° |
| C15 | C14 | H16 | 109.7° | 109.5° |
| C14 | C15 | O5 | 120.7° | 120.0° |
| C14 | C15 | N3 | 117.1° | 120.0° |
| C16 | C14 | H16 | 109.8° | 109.5° |
| C14 | C16 | C17 | 117.0° | 109.5° |
| C14 | C16 | H17 | 107.6° | 109.5° |
| C14 | C16 | H18 | 107.5° | 109.4° |
| O5 | C15 | N3 | 122.2° | 120.0° |
| C17 | C16 | H17 | 107.5° | 109.5° |
| C17 | C16 | H18 | 107.6° | 109.4° |
| C16 | C17 | C18 | 114.4° | 109.5° |
| C16 | C17 | H19 | 108.2° | 109.5° |
| C16 | C17 | H20 | 108.2° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| C18 | C17 | H19 | 108.2° | 109.5° |
| C18 | C17 | H20 | 108.2° | 109.5° |
| C17 | C18 | O6 | 121.1° | 120.0° |
| C17 | C18 | O7 | 116.9° | 120.0° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| O6 | C18 | O7 | 122.0° | 120.0° |
| C18 | O7 | H21 | 109.5° | 117.0° |
| C19 | N3 | H22 | 119.7° | 120.0° |
| N3 | C19 | C20 | 108.6° | 109.5° |
| N3 | C19 | C21 | 111.9° | 109.4° |
| N3 | C19 | H23 | 110.2° | 109.5° |
| C19 | N3 | C15 | 120.6° | 120.0° |
| H22 | N3 | C15 | 119.7° | 119.9° |
| C20 | C19 | C21 | 107.7° | 109.5° |
| C20 | C19 | H23 | 109.3° | 109.5° |
| C19 | C20 | O8 | 121.4° | 120.0° |
| C19 | C20 | N4 | 114.9° | 120.0° |
| C21 | C19 | H23 | 109.0° | 109.5° |
| C19 | C21 | C22 | 117.3° | 109.5° |
| C19 | C21 | H24 | 107.5° | 109.5° |
| C19 | C21 | H25 | 107.5° | 109.4° |
| O8 | C20 | N4 | 123.7° | 120.0° |
| C22 | C21 | H24 | 107.5° | 109.6° |
| C22 | C21 | H25 | 107.5° | 109.4° |
| C21 | C22 | C23 | 114.8° | 109.5° |
| C21 | C22 | H26 | 108.1° | 109.5° |
| C21 | C22 | H27 | 108.1° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| C23 | C22 | H26 | 108.1° | 109.5° |
| C23 | C22 | H27 | 108.1° | 109.4° |
| C22 | C23 | O9 | 120.8° | 120.0° |
| C22 | C23 | O10 | 117.1° | 120.0° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| O9 | C23 | O10 | 122.1° | 120.0° |
| C23 | O10 | H28 | 109.5° | 117.0° |
| C24 | N4 | H29 | 119.0° | 120.0° |
| N4 | C24 | C25 | 104.0° | 109.5° |
| N4 | C24 | C26 | 110.6° | 109.4° |
| N4 | C24 | H30 | 110.9° | 109.5° |
| C24 | N4 | C20 | 122.0° | 120.0° |
| H29 | N4 | C20 | 119.0° | 120.0° |
| C25 | C24 | C26 | 112.3° | 109.5° |
| C25 | C24 | H30 | 109.4° | 109.5° |
| C24 | C25 | O11 | 118.6° | 120.0° |
| C24 | C25 | O12 | 119.1° | 120.0° |
| C26 | C24 | H30 | 109.5° | 109.5° |
| C24 | C26 | C27 | 109.4° | 109.4° |
| C24 | C26 | C28 | 111.4° | 109.5° |
| C24 | C26 | H31 | 107.7° | 109.5° |
| O11 | C25 | O12 | 121.8° | 120.0° |
| C25 | O12 | H40 | 109.5° | 117.0° |
| C27 | C26 | C28 | 112.1° | 109.4° |
| C27 | C26 | H31 | 108.0° | 109.5° |
| C26 | C27 | C29 | 114.2° | 109.4° |
| C26 | C27 | H32 | 108.3° | 109.5° |
| C26 | C27 | H33 | 108.3° | 109.5° |
| C28 | C26 | H31 | 108.0° | 109.5° |
| C26 | C28 | H34 | 109.5° | 109.4° |
| C26 | C28 | H35 | 109.5° | 109.4° |
| C26 | C28 | H36 | 109.5° | 109.4° |
| C29 | C27 | H32 | 108.3° | 109.5° |
| C29 | C27 | H33 | 108.3° | 109.4° |
| C27 | C29 | H37 | 109.5° | 109.5° |
| C27 | C29 | H38 | 109.5° | 109.4° |
| C27 | C29 | H39 | 109.5° | 109.5° |
| H32 | C27 | H33 | 109.4° | 109.5° |
| H34 | C28 | H35 | 109.4° | 109.5° |
| H34 | C28 | H36 | 109.4° | 109.4° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| H37 | C29 | H38 | 109.4° | 109.5° |
| H37 | C29 | H39 | 109.5° | 109.5° |
| H38 | C29 | H39 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 175.4° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 7.1° | 0.1° |
| O1 | C1 | N1 | H4 | 172.9° | 179.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 177.7° | 179.7° |
| C2 | C1 | N1 | H4 | 2.3° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 175.5° | 179.7° |
| H2 | C2 | C1 | N1 | 55.4° | 59.8° |
| H3 | C2 | C1 | N1 | 64.6° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C13 | 127.4° | 119.9° |
| N1 | C3 | C4 | H5 | 116.7° | 120.0° |
| N1 | C3 | C13 | H5 | 120.7° | 120.0° |
| N1 | C3 | C4 | C5 | 69.4° | 65.1° |
| N1 | C3 | C4 | H6 | 50.9° | 55.0° |
| N1 | C3 | C4 | H7 | 170.3° | 175.0° |
| N1 | C3 | C13 | O4 | 59.0° | 20.0° |
| N1 | C3 | C13 | N2 | 121.6° | 160.0° |
| H4 | N1 | C3 | C4 | 59.3° | 120.0° |
| H4 | N1 | C3 | C13 | 64.4° | 120.1° |
| H4 | N1 | C3 | H5 | 175.4° | 0.1° |
| C4 | C3 | C13 | H5 | 115.9° | 120.0° |
| C3 | C4 | C5 | H6 | 120.3° | 120.1° |
| C3 | C4 | C5 | H7 | 120.3° | 120.0° |
| C3 | C4 | H6 | H7 | 119.0° | 120.0° |
| C3 | C4 | C5 | C6 | 71.4° | 90.0° |
| C3 | C4 | C5 | C8 | 106.0° | 90.2° |
| C4 | C3 | C13 | O4 | 64.4° | 100.0° |
| C4 | C3 | N1 | C1 | 120.7° | 59.9° |
| C4 | C3 | C13 | N2 | 115.0° | 80.0° |
| C13 | C3 | C4 | C5 | 163.1° | 175.0° |
| C13 | C3 | C4 | H6 | 76.5° | 64.9° |
| C13 | C3 | C4 | H7 | 42.8° | 55.0° |
| C3 | C13 | O4 | N2 | 179.4° | 180.0° |
| C3 | C13 | N2 | C14 | 179.1° | 180.0° |
| C3 | C13 | N2 | H15 | 0.9° | 0.0° |
| C13 | C3 | N1 | C1 | 115.6° | 60.0° |
| H5 | C3 | C4 | C5 | 47.3° | 55.0° |
| H5 | C3 | C4 | H6 | 167.6° | 175.0° |
| H5 | C3 | C4 | H7 | 73.0° | 65.0° |
| H5 | C3 | C13 | O4 | 179.7° | 140.0° |
| H5 | C3 | N1 | C1 | 4.6° | 180.0° |
| H5 | C3 | C13 | N2 | 0.9° | 40.0° |
| C5 | C4 | H6 | H7 | 119.0° | 120.0° |
| C4 | C5 | C6 | C8 | 177.4° | 179.8° |
| C4 | C5 | C6 | C7 | 177.3° | 180.0° |
| C4 | C5 | C6 | H8 | 2.7° | 0.0° |
| C4 | C5 | C8 | C9 | 177.2° | 180.0° |
| C4 | C5 | C8 | H10 | 2.8° | 0.1° |
| H6 | C4 | C5 | C6 | 168.2° | 30.0° |
| H6 | C4 | C5 | C8 | 14.4° | 149.7° |
| H7 | C4 | C5 | C6 | 48.9° | 150.0° |
| H7 | C4 | C5 | C8 | 133.7° | 29.8° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C10 | 0.2° | 0.0° |
| C5 | C6 | C7 | H9 | 179.8° | 179.9° |
| C6 | C5 | C8 | C9 | 0.3° | 0.2° |
| C6 | C5 | C8 | H10 | 179.7° | 179.7° |
| C8 | C5 | C6 | C7 | 0.1° | 0.3° |
| C8 | C5 | C6 | H8 | 179.9° | 179.8° |
| C5 | C8 | C9 | H10 | 180.0° | 179.9° |
| C5 | C8 | C9 | C10 | 0.1° | 0.1° |
| C5 | C8 | C9 | H11 | 179.9° | 180.0° |
| C6 | C7 | C10 | H9 | 180.0° | 180.0° |
| C6 | C7 | C10 | C9 | 0.4° | 0.3° |
| C6 | C7 | C10 | C11 | 177.3° | 180.0° |
| H8 | C6 | C7 | C10 | 179.8° | 180.0° |
| H8 | C6 | C7 | H9 | 0.2° | 0.0° |
| C7 | C10 | C9 | C8 | 0.2° | 0.3° |
| C7 | C10 | C9 | C11 | 177.7° | 179.8° |
| C7 | C10 | C9 | H11 | 179.8° | 179.7° |
| C7 | C10 | C11 | C12 | 16.2° | 90.0° |
| C7 | C10 | C11 | H12 | 136.9° | 150.0° |
| C7 | C10 | C11 | H13 | 104.5° | 30.0° |
| H9 | C7 | C10 | C9 | 179.6° | 179.8° |
| H9 | C7 | C10 | C11 | 2.7° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 177.5° | 179.9° |
| H10 | C8 | C9 | C10 | 179.9° | 180.0° |
| H10 | C8 | C9 | H11 | 0.1° | 0.1° |
| C9 | C10 | C11 | C12 | 161.4° | 89.7° |
| C9 | C10 | C11 | H12 | 40.7° | 30.2° |
| C9 | C10 | C11 | H13 | 77.9° | 150.2° |
| H11 | C9 | C10 | C11 | 2.5° | 0.0° |
| C10 | C11 | C12 | H12 | 120.6° | 120.0° |
| C10 | C11 | C12 | H13 | 120.6° | 120.0° |
| C10 | C11 | H12 | H13 | 117.9° | 120.0° |
| C10 | C11 | C12 | O2 | 58.1° | 180.0° |
| C10 | C11 | C12 | O3 | 120.7° | 0.0° |
| C12 | C11 | H12 | H13 | 117.9° | 120.0° |
| C11 | C12 | O2 | O3 | 178.8° | 179.9° |
| C11 | C12 | O2 | H14 | 178.8° | 180.0° |
| H12 | C11 | C12 | O2 | 62.5° | 60.0° |
| H12 | C11 | C12 | O3 | 118.6° | 120.0° |
| H13 | C11 | C12 | O2 | 178.8° | 59.9° |
| H13 | C11 | C12 | O3 | 0.1° | 120.0° |
| O3 | C12 | O2 | H14 | 0.0° | 0.0° |
| O4 | C13 | N2 | C14 | 0.4° | 0.0° |
| O4 | C13 | N2 | H15 | 179.7° | 180.0° |
| C14 | N2 | H15 | C13 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 117.7° | 120.0° |
| N2 | C14 | C15 | H16 | 120.3° | 120.0° |
| N2 | C14 | C16 | H16 | 121.0° | 119.9° |
| N2 | C14 | C15 | O5 | 25.2° | 0.0° |
| N2 | C14 | C16 | C17 | 167.4° | 65.0° |
| N2 | C14 | C16 | H17 | 46.3° | 55.1° |
| N2 | C14 | C16 | H18 | 71.5° | 175.0° |
| N2 | C14 | C15 | N3 | 152.5° | 180.0° |
| H15 | N2 | C14 | C15 | 106.3° | 25.0° |
| H15 | N2 | C14 | C16 | 13.8° | 95.0° |
| H15 | N2 | C14 | H16 | 134.2° | 145.0° |
| C15 | C14 | C16 | H16 | 121.8° | 120.0° |
| C14 | C15 | O5 | N3 | 177.6° | 180.0° |
| C15 | C14 | C16 | C17 | 75.5° | 175.0° |
| C15 | C14 | C16 | H17 | 163.5° | 65.0° |
| C15 | C14 | C16 | H18 | 45.6° | 55.0° |
| C14 | C15 | N3 | C19 | 179.7° | 180.0° |
| C14 | C15 | N3 | H22 | 0.2° | 0.0° |
| C15 | C14 | N2 | C13 | 73.7° | 155.0° |
| C16 | C14 | C15 | O5 | 92.6° | 120.0° |
| C14 | C16 | C17 | H17 | 121.1° | 120.1° |
| C14 | C16 | C17 | H18 | 121.1° | 119.9° |
| C14 | C16 | H17 | H18 | 116.6° | 120.0° |
| C14 | C16 | C17 | C18 | 67.6° | 180.0° |
| C14 | C16 | C17 | H19 | 171.6° | 59.9° |
| C14 | C16 | C17 | H20 | 53.1° | 60.0° |
| C16 | C14 | N2 | C13 | 166.2° | 85.0° |
| C16 | C14 | C15 | N3 | 89.7° | 60.0° |
| H16 | C14 | C15 | O5 | 145.5° | 120.0° |
| H16 | C14 | C16 | C17 | 46.4° | 54.9° |
| H16 | C14 | C16 | H17 | 74.7° | 175.0° |
| H16 | C14 | C16 | H18 | 167.5° | 65.0° |
| H16 | C14 | N2 | C13 | 45.8° | 35.0° |
| H16 | C14 | C15 | N3 | 32.2° | 60.0° |
| O5 | C15 | N3 | C19 | 2.6° | 0.0° |
| O5 | C15 | N3 | H22 | 177.4° | 180.0° |
| C17 | C16 | H17 | H18 | 116.6° | 120.0° |
| C16 | C17 | C18 | H19 | 120.7° | 120.0° |
| C16 | C17 | C18 | H20 | 120.7° | 120.0° |
| C16 | C17 | H19 | H20 | 117.7° | 120.0° |
| C16 | C17 | C18 | O6 | 1.4° | 0.0° |
| C16 | C17 | C18 | O7 | 178.5° | 180.0° |
| H17 | C16 | C17 | C18 | 53.5° | 60.0° |
| H17 | C16 | C17 | H19 | 67.3° | 180.0° |
| H17 | C16 | C17 | H20 | 174.2° | 60.1° |
| H18 | C16 | C17 | C18 | 171.3° | 60.0° |
| H18 | C16 | C17 | H19 | 50.5° | 60.0° |
| H18 | C16 | C17 | H20 | 68.0° | 180.0° |
| C18 | C17 | H19 | H20 | 117.8° | 120.0° |
| C17 | C18 | O6 | O7 | 179.9° | 180.0° |
| C17 | C18 | O7 | H21 | 179.9° | 180.0° |
| H19 | C17 | C18 | O6 | 119.3° | 120.0° |
| H19 | C17 | C18 | O7 | 60.8° | 60.0° |
| H20 | C17 | C18 | O6 | 122.2° | 120.0° |
| H20 | C17 | C18 | O7 | 57.7° | 60.0° |
| O6 | C18 | O7 | H21 | 0.0° | 0.0° |
| C19 | N3 | H22 | C15 | 180.0° | 180.0° |
| N3 | C19 | C20 | C21 | 121.3° | 120.0° |
| N3 | C19 | C20 | H23 | 120.3° | 120.0° |
| N3 | C19 | C21 | H23 | 122.2° | 120.0° |
| N3 | C19 | C20 | O8 | 15.9° | 0.0° |
| N3 | C19 | C21 | C22 | 54.7° | 65.1° |
| N3 | C19 | C21 | H24 | 66.4° | 55.1° |
| N3 | C19 | C21 | H25 | 175.8° | 175.0° |
| N3 | C19 | C20 | N4 | 161.6° | 180.0° |
| H22 | N3 | C19 | C20 | 48.9° | 25.0° |
| H22 | N3 | C19 | C21 | 69.9° | 95.0° |
| H22 | N3 | C19 | H23 | 168.6° | 145.0° |
| C20 | C19 | C21 | H23 | 118.5° | 120.0° |
| C19 | C20 | O8 | N4 | 177.3° | 180.0° |
| C20 | C19 | C21 | C22 | 174.0° | 175.0° |
| C20 | C19 | C21 | H24 | 52.9° | 64.9° |
| C20 | C19 | C21 | H25 | 64.9° | 55.0° |
| C19 | C20 | N4 | C24 | 176.4° | 180.0° |
| C19 | C20 | N4 | H29 | 3.6° | 0.0° |
| C20 | C19 | N3 | C15 | 131.1° | 155.0° |
| C21 | C19 | C20 | O8 | 105.4° | 120.0° |
| C19 | C21 | C22 | H24 | 121.1° | 120.1° |
| C19 | C21 | C22 | H25 | 121.1° | 119.9° |
| C19 | C21 | H24 | H25 | 116.5° | 119.9° |
| C19 | C21 | C22 | C23 | 72.9° | 180.0° |
| C19 | C21 | C22 | H26 | 47.9° | 60.0° |
| C19 | C21 | C22 | H27 | 166.4° | 60.1° |
| C21 | C19 | N3 | C15 | 110.1° | 85.0° |
| C21 | C19 | C20 | N4 | 77.1° | 60.0° |
| H23 | C19 | C20 | O8 | 136.2° | 120.0° |
| H23 | C19 | C21 | C22 | 67.5° | 54.9° |
| H23 | C19 | C21 | H24 | 171.4° | 175.1° |
| H23 | C19 | C21 | H25 | 53.6° | 65.0° |
| H23 | C19 | N3 | C15 | 11.4° | 35.0° |
| H23 | C19 | C20 | N4 | 41.3° | 60.0° |
| O8 | C20 | N4 | C24 | 6.2° | 0.0° |
| O8 | C20 | N4 | H29 | 173.8° | 180.0° |
| C22 | C21 | H24 | H25 | 116.4° | 120.0° |
| C21 | C22 | C23 | H26 | 120.8° | 120.1° |
| C21 | C22 | C23 | H27 | 120.8° | 119.9° |
| C21 | C22 | H26 | H27 | 117.5° | 120.0° |
| C21 | C22 | C23 | O9 | 4.9° | 0.0° |
| C21 | C22 | C23 | O10 | 174.9° | 180.0° |
| H24 | C21 | C22 | C23 | 166.0° | 59.9° |
| H24 | C21 | C22 | H26 | 73.2° | 180.0° |
| H24 | C21 | C22 | H27 | 45.2° | 60.0° |
| H25 | C21 | C22 | C23 | 48.3° | 60.1° |
| H25 | C21 | C22 | H26 | 169.1° | 59.9° |
| H25 | C21 | C22 | H27 | 72.5° | 180.0° |
| C23 | C22 | H26 | H27 | 117.6° | 120.0° |
| C22 | C23 | O9 | O10 | 179.8° | 180.0° |
| C22 | C23 | O10 | H28 | 179.8° | 180.0° |
| H26 | C22 | C23 | O9 | 125.7° | 120.0° |
| H26 | C22 | C23 | O10 | 54.1° | 60.0° |
| H27 | C22 | C23 | O9 | 115.8° | 120.0° |
| H27 | C22 | C23 | O10 | 64.4° | 60.0° |
| O9 | C23 | O10 | H28 | 0.0° | 0.0° |
| C24 | N4 | H29 | C20 | 180.0° | 180.0° |
| N4 | C24 | C25 | C26 | 119.6° | 119.9° |
| N4 | C24 | C25 | H30 | 118.6° | 120.1° |
| N4 | C24 | C26 | H30 | 122.5° | 120.0° |
| N4 | C24 | C25 | O11 | 38.9° | 0.1° |
| N4 | C24 | C25 | O12 | 133.8° | 180.0° |
| N4 | C24 | C26 | C27 | 79.6° | 175.0° |
| N4 | C24 | C26 | C28 | 155.9° | 65.0° |
| N4 | C24 | C26 | H31 | 37.6° | 55.0° |
| H29 | N4 | C24 | C25 | 95.7° | 95.0° |
| H29 | N4 | C24 | C26 | 25.1° | 25.0° |
| H29 | N4 | C24 | H30 | 146.8° | 145.0° |
| C25 | C24 | C26 | H30 | 121.8° | 120.0° |
| C24 | C25 | O11 | O12 | 172.5° | 180.0° |
| C25 | C24 | C26 | C27 | 164.6° | 65.0° |
| C25 | C24 | C26 | C28 | 40.2° | 55.0° |
| C25 | C24 | C26 | H31 | 78.1° | 175.0° |
| C24 | C25 | O12 | H40 | 172.5° | 180.0° |
| C25 | C24 | N4 | C20 | 84.4° | 85.0° |
| C26 | C24 | C25 | O11 | 80.7° | 120.0° |
| C26 | C24 | C25 | O12 | 106.5° | 60.0° |
| C24 | C26 | C27 | C28 | 124.0° | 120.0° |
| C24 | C26 | C27 | H31 | 117.0° | 120.0° |
| C24 | C26 | C28 | H31 | 118.1° | 120.0° |
| C24 | C26 | C27 | C29 | 179.7° | 175.0° |
| C24 | C26 | C27 | H32 | 59.0° | 65.0° |
| C24 | C26 | C27 | H33 | 59.6° | 55.1° |
| C24 | C26 | C28 | H34 | 180.0° | 60.1° |
| C24 | C26 | C28 | H35 | 60.0° | 60.0° |
| C24 | C26 | C28 | H36 | 60.0° | 180.0° |
| C26 | C24 | N4 | C20 | 154.9° | 155.0° |
| H30 | C24 | C25 | O11 | 157.4° | 120.0° |
| H30 | C24 | C25 | O12 | 15.3° | 60.0° |
| H30 | C24 | C26 | C27 | 42.9° | 55.0° |
| H30 | C24 | C26 | C28 | 81.6° | 175.0° |
| H30 | C24 | C26 | H31 | 160.1° | 65.0° |
| H30 | C24 | N4 | C20 | 33.2° | 35.0° |
| O11 | C25 | O12 | H40 | 0.0° | 0.0° |
| C27 | C26 | C28 | H31 | 118.9° | 120.0° |
| C26 | C27 | C29 | H32 | 120.7° | 120.0° |
| C26 | C27 | C29 | H33 | 120.7° | 120.0° |
| C26 | C27 | H32 | H33 | 117.8° | 120.1° |
| C27 | C26 | C28 | H34 | 57.0° | 180.0° |
| C27 | C26 | C28 | H35 | 177.0° | 60.0° |
| C27 | C26 | C28 | H36 | 63.0° | 60.1° |
| C26 | C27 | C29 | H37 | 180.0° | 60.0° |
| C26 | C27 | C29 | H38 | 60.0° | 180.0° |
| C26 | C27 | C29 | H39 | 60.0° | 60.0° |
| C28 | C26 | C27 | C29 | 55.7° | 65.0° |
| C28 | C26 | C27 | H32 | 65.0° | 54.9° |
| C28 | C26 | C27 | H33 | 176.4° | 175.0° |
| C26 | C28 | H34 | H35 | 120.0° | 120.0° |
| C26 | C28 | H34 | H36 | 120.0° | 119.9° |
| C26 | C28 | H35 | H36 | 120.0° | 120.0° |
| H31 | C26 | C27 | C29 | 63.2° | 55.0° |
| H31 | C26 | C27 | H32 | 176.1° | 175.0° |
| H31 | C26 | C27 | H33 | 57.5° | 64.9° |
| H31 | C26 | C28 | H34 | 61.9° | 60.0° |
| H31 | C26 | C28 | H35 | 58.1° | 180.0° |
| H31 | C26 | C28 | H36 | 178.1° | 59.9° |
| C29 | C27 | H32 | H33 | 117.8° | 120.0° |
| C27 | C29 | H37 | H38 | 120.0° | 119.9° |
| C27 | C29 | H37 | H39 | 120.0° | 120.0° |
| C27 | C29 | H38 | H39 | 120.0° | 119.9° |
| H32 | C27 | C29 | H37 | 59.3° | 60.0° |
| H32 | C27 | C29 | H38 | 179.3° | 60.0° |
| H32 | C27 | C29 | H39 | 60.7° | 180.0° |
| H33 | C27 | C29 | H37 | 59.3° | 180.0° |
| H33 | C27 | C29 | H38 | 60.7° | 60.0° |
| H33 | C27 | C29 | H39 | 179.3° | 60.0° |
| H34 | C28 | H35 | H36 | 119.9° | 120.0° |
| H37 | C29 | H38 | H39 | 120.0° | 120.1° |
