PRD_000331
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.39Å | |
| O2 | C2 | sing | 1.45Å | 1.43Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.44Å | 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 |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.43Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.57Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.25Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.32Å | |
| C12 | O5 | sing | 1.34Å | 1.30Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| N2 | C13 | sing | 1.47Å | 1.50Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | O6 | doub | 1.21Å | 1.25Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.56Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.30Å | |
| C17 | O8 | sing | 1.34Å | 1.31Å | |
| O8 | H19 | sing | 0.97Å | 0.95Å | |
| N3 | C18 | sing | 1.47Å | 1.49Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.47Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | O9 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C23 | sing | 1.47Å | 1.40Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | O10 | doub | 1.21Å | 1.30Å | |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.51Å | 1.54Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | O11 | doub | 1.21Å | 1.29Å | |
| C26 | O12 | sing | 1.34Å | 1.29Å | |
| O12 | H34 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.27Å | |
| C19 | N4 | sing | 1.35Å | 1.27Å | |
| C10 | N2 | sing | 1.35Å | 1.32Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 124.4° | 120.0° |
| O1 | C1 | N1 | 123.6° | 120.0° |
| C1 | O2 | C2 | 124.5° | 117.0° |
| O2 | C1 | N1 | 112.0° | 120.0° |
| O2 | C2 | C3 | 101.8° | 109.4° |
| O2 | C2 | H1 | 111.3° | 109.4° |
| O2 | C2 | H2 | 111.3° | 109.5° |
| C3 | C2 | H1 | 111.3° | 109.5° |
| C3 | C2 | H2 | 111.4° | 109.5° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | C8 | 120.7° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C3 | C8 | C7 | 120.7° | 120.0° |
| C3 | C8 | H7 | 119.6° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C6 | C5 | H4 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.3° | 120.0° |
| C6 | C7 | H6 | 120.4° | 120.0° |
| C8 | C7 | H6 | 120.4° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| C9 | N1 | H8 | 118.6° | 120.0° |
| N1 | C9 | C10 | 98.1° | 109.5° |
| N1 | C9 | C11 | 115.3° | 109.5° |
| N1 | C9 | H9 | 109.6° | 109.5° |
| C9 | N1 | C1 | 122.8° | 120.0° |
| H8 | N1 | C1 | 118.6° | 120.0° |
| C10 | C9 | C11 | 116.9° | 109.5° |
| C10 | C9 | H9 | 107.8° | 109.4° |
| C9 | C10 | O3 | 120.9° | 119.9° |
| C9 | C10 | N2 | 116.1° | 120.0° |
| C11 | C9 | H9 | 108.5° | 109.4° |
| C9 | C11 | C12 | 114.7° | 109.5° |
| C9 | C11 | H10 | 108.1° | 109.5° |
| C9 | C11 | H11 | 108.2° | 109.4° |
| O3 | C10 | N2 | 122.6° | 120.0° |
| C12 | C11 | H10 | 108.2° | 109.5° |
| C12 | C11 | H11 | 108.1° | 109.4° |
| C11 | C12 | O4 | 119.5° | 120.0° |
| C11 | C12 | O5 | 120.0° | 120.0° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| O4 | C12 | O5 | 120.6° | 120.0° |
| C12 | O5 | H12 | 109.5° | 117.0° |
| C13 | N2 | H13 | 117.5° | 120.0° |
| N2 | C13 | C14 | 107.1° | 109.4° |
| N2 | C13 | C15 | 112.7° | 109.5° |
| N2 | C13 | H14 | 109.8° | 109.4° |
| C13 | N2 | C10 | 125.1° | 120.0° |
| H13 | N2 | C10 | 117.4° | 120.0° |
| C14 | C13 | C15 | 109.0° | 109.5° |
| C14 | C13 | H14 | 109.2° | 109.5° |
| C13 | C14 | O6 | 121.4° | 120.1° |
| C13 | C14 | N3 | 116.3° | 120.0° |
| C15 | C13 | H14 | 109.0° | 109.5° |
| C13 | C15 | C16 | 116.3° | 109.5° |
| C13 | C15 | H15 | 107.8° | 109.5° |
| C13 | C15 | H16 | 107.7° | 109.5° |
| O6 | C14 | N3 | 122.3° | 120.0° |
| C16 | C15 | H15 | 107.7° | 109.4° |
| C16 | C15 | H16 | 107.7° | 109.5° |
| C15 | C16 | C17 | 117.7° | 109.5° |
| C15 | C16 | H17 | 107.4° | 109.4° |
| C15 | C16 | H18 | 107.4° | 109.4° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| C17 | C16 | H17 | 107.4° | 109.5° |
| C17 | C16 | H18 | 107.4° | 109.5° |
| C16 | C17 | O7 | 121.8° | 120.0° |
| C16 | C17 | O8 | 119.0° | 120.0° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| O7 | C17 | O8 | 119.2° | 120.0° |
| C17 | O8 | H19 | 109.5° | 117.0° |
| C18 | N3 | H20 | 119.4° | 120.0° |
| N3 | C18 | C19 | 110.1° | 109.4° |
| N3 | C18 | C20 | 107.7° | 109.5° |
| N3 | C18 | H21 | 107.2° | 109.4° |
| C18 | N3 | C14 | 121.1° | 120.0° |
| H20 | N3 | C14 | 119.4° | 120.0° |
| C19 | C18 | C20 | 117.4° | 109.5° |
| C19 | C18 | H21 | 107.4° | 109.5° |
| C18 | C19 | O9 | 121.9° | 120.1° |
| C18 | C19 | N4 | 110.5° | 120.0° |
| C20 | C18 | H21 | 106.7° | 109.5° |
| C18 | C20 | C21 | 112.8° | 109.5° |
| C18 | C20 | C22 | 113.1° | 109.5° |
| C18 | C20 | H22 | 108.3° | 109.5° |
| O9 | C19 | N4 | 127.4° | 120.0° |
| C21 | C20 | C22 | 105.6° | 109.5° |
| C21 | C20 | H22 | 108.4° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.5° | 109.4° |
| C20 | C21 | H25 | 109.4° | 109.5° |
| C22 | C20 | H22 | 108.4° | 109.4° |
| C20 | C22 | H26 | 109.5° | 109.5° |
| C20 | C22 | H27 | 109.5° | 109.5° |
| C20 | C22 | H28 | 109.5° | 109.4° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H25 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.4° |
| C23 | N4 | H29 | 119.5° | 120.0° |
| N4 | C23 | C24 | 105.8° | 109.4° |
| N4 | C23 | C25 | 109.9° | 109.5° |
| N4 | C23 | H30 | 111.8° | 109.5° |
| C23 | N4 | C19 | 121.1° | 120.0° |
| H29 | N4 | C19 | 119.5° | 120.0° |
| C24 | C23 | C25 | 109.9° | 109.5° |
| C24 | C23 | H30 | 109.7° | 109.5° |
| C23 | C24 | O10 | 121.4° | 120.0° |
| C23 | C24 | H31 | 119.3° | 120.0° |
| C25 | C23 | H30 | 109.8° | 109.5° |
| C23 | C25 | C26 | 114.4° | 109.5° |
| C23 | C25 | H32 | 108.2° | 109.5° |
| C23 | C25 | H33 | 108.2° | 109.4° |
| O10 | C24 | H31 | 119.3° | 120.0° |
| C26 | C25 | H32 | 108.2° | 109.5° |
| C26 | C25 | H33 | 108.2° | 109.5° |
| C25 | C26 | O11 | 120.3° | 120.0° |
| C25 | C26 | O12 | 120.0° | 120.0° |
| H32 | C25 | H33 | 109.5° | 109.4° |
| O11 | C26 | O12 | 119.7° | 120.0° |
| C26 | O12 | H34 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 178.2° | 179.8° |
| O1 | C1 | O2 | C2 | 1.0° | 0.1° |
| O1 | C1 | N1 | C9 | 2.5° | 5.2° |
| O1 | C1 | N1 | H8 | 177.5° | 174.8° |
| C1 | O2 | C2 | C3 | 177.3° | 180.0° |
| C1 | O2 | C2 | H1 | 58.5° | 60.0° |
| C1 | O2 | C2 | H2 | 63.9° | 60.0° |
| O2 | C1 | N1 | C9 | 175.7° | 174.6° |
| O2 | C1 | N1 | H8 | 4.2° | 5.4° |
| O2 | C2 | C3 | H1 | 118.7° | 120.0° |
| O2 | C2 | C3 | H2 | 118.7° | 120.0° |
| O2 | C2 | H1 | H2 | 123.5° | 120.0° |
| O2 | C2 | C3 | C4 | 83.7° | 90.0° |
| O2 | C2 | C3 | C8 | 94.8° | 90.3° |
| C2 | O2 | C1 | N1 | 179.2° | 179.7° |
| C3 | C2 | H1 | H2 | 123.6° | 120.0° |
| C2 | C3 | C4 | C8 | 178.5° | 179.7° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C2 | C3 | C4 | H3 | 1.2° | 0.0° |
| C2 | C3 | C8 | C7 | 178.9° | 179.8° |
| C2 | C3 | C8 | H7 | 1.1° | 0.0° |
| H1 | C2 | C3 | C4 | 35.1° | 30.0° |
| H1 | C2 | C3 | C8 | 146.5° | 149.8° |
| H2 | C2 | C3 | C4 | 157.6° | 150.0° |
| H2 | C2 | C3 | C8 | 23.9° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.4° | 0.4° |
| C4 | C3 | C8 | H7 | 179.6° | 179.7° |
| C8 | C3 | C4 | C5 | 0.3° | 0.2° |
| C8 | C3 | C4 | H3 | 179.6° | 179.7° |
| C3 | C8 | C7 | C6 | 0.3° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.7° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| H3 | C4 | C5 | C6 | 179.8° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 180.0° | 180.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.7° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.3° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 123.8° | 120.0° |
| N1 | C9 | C10 | H9 | 113.7° | 120.0° |
| N1 | C9 | C11 | H9 | 123.4° | 120.0° |
| N1 | C9 | C10 | O3 | 67.8° | 0.0° |
| N1 | C9 | C11 | C12 | 68.7° | 64.1° |
| N1 | C9 | C11 | H10 | 170.5° | 175.9° |
| N1 | C9 | C11 | H11 | 52.0° | 55.9° |
| N1 | C9 | C10 | N2 | 104.6° | 180.0° |
| H8 | N1 | C9 | C10 | 62.5° | 93.4° |
| H8 | N1 | C9 | C11 | 62.4° | 26.6° |
| H8 | N1 | C9 | H9 | 174.8° | 146.6° |
| C10 | C9 | C11 | H9 | 122.1° | 119.9° |
| C9 | C10 | O3 | N2 | 171.9° | 180.0° |
| C10 | C9 | C11 | C12 | 176.8° | 175.9° |
| C10 | C9 | C11 | H10 | 56.0° | 55.8° |
| C10 | C9 | C11 | H11 | 62.5° | 64.2° |
| C9 | C10 | N2 | C13 | 175.6° | 180.0° |
| C9 | C10 | N2 | H13 | 4.4° | 0.0° |
| C10 | C9 | N1 | C1 | 117.4° | 86.6° |
| C11 | C9 | C10 | O3 | 168.4° | 120.0° |
| C9 | C11 | C12 | H10 | 120.8° | 120.1° |
| C9 | C11 | C12 | H11 | 120.8° | 119.9° |
| C9 | C11 | H10 | H11 | 117.6° | 120.0° |
| C9 | C11 | C12 | O4 | 64.3° | 3.3° |
| C9 | C11 | C12 | O5 | 116.9° | 176.6° |
| C11 | C9 | N1 | C1 | 117.7° | 153.4° |
| C11 | C9 | C10 | N2 | 19.2° | 60.0° |
| H9 | C9 | C10 | O3 | 45.9° | 120.0° |
| H9 | C9 | C11 | C12 | 54.6° | 56.0° |
| H9 | C9 | C11 | H10 | 66.1° | 64.1° |
| H9 | C9 | C11 | H11 | 175.4° | 175.9° |
| H9 | C9 | N1 | C1 | 5.1° | 33.4° |
| H9 | C9 | C10 | N2 | 141.7° | 60.0° |
| O3 | C10 | N2 | C13 | 3.3° | 0.0° |
| O3 | C10 | N2 | H13 | 176.7° | 179.9° |
| C12 | C11 | H10 | H11 | 117.6° | 120.0° |
| C11 | C12 | O4 | O5 | 178.9° | 179.9° |
| C11 | C12 | O5 | H12 | 178.8° | 180.0° |
| H10 | C11 | C12 | O4 | 56.5° | 123.4° |
| H10 | C11 | C12 | O5 | 122.4° | 56.5° |
| H11 | C11 | C12 | O4 | 175.0° | 116.6° |
| H11 | C11 | C12 | O5 | 3.9° | 63.5° |
| O4 | C12 | O5 | H12 | 0.0° | 0.1° |
| C13 | N2 | H13 | C10 | 180.0° | 179.9° |
| N2 | C13 | C14 | C15 | 122.1° | 120.0° |
| N2 | C13 | C14 | H14 | 118.9° | 119.9° |
| N2 | C13 | C15 | H14 | 122.2° | 119.9° |
| N2 | C13 | C14 | O6 | 38.4° | 0.0° |
| N2 | C13 | C15 | C16 | 50.7° | 65.0° |
| N2 | C13 | C15 | H15 | 70.3° | 55.0° |
| N2 | C13 | C15 | H16 | 171.7° | 175.0° |
| N2 | C13 | C14 | N3 | 140.7° | 180.0° |
| H13 | N2 | C13 | C14 | 31.4° | 25.1° |
| H13 | N2 | C13 | C15 | 88.4° | 94.9° |
| H13 | N2 | C13 | H14 | 149.8° | 145.1° |
| C14 | C13 | C15 | H14 | 119.1° | 120.1° |
| C13 | C14 | O6 | N3 | 179.0° | 180.0° |
| C14 | C13 | C15 | C16 | 169.4° | 175.0° |
| C14 | C13 | C15 | H15 | 48.4° | 65.0° |
| C14 | C13 | C15 | H16 | 69.6° | 55.0° |
| C13 | C14 | N3 | C18 | 179.0° | 180.0° |
| C13 | C14 | N3 | H20 | 1.0° | 0.0° |
| C14 | C13 | N2 | C10 | 148.6° | 155.0° |
| C15 | C13 | C14 | O6 | 83.7° | 120.0° |
| C13 | C15 | C16 | H15 | 121.0° | 120.0° |
| C13 | C15 | C16 | H16 | 121.0° | 120.0° |
| C13 | C15 | H15 | H16 | 116.9° | 120.0° |
| C13 | C15 | C16 | C17 | 144.5° | 180.0° |
| C13 | C15 | C16 | H17 | 23.4° | 60.0° |
| C13 | C15 | C16 | H18 | 94.3° | 60.0° |
| C15 | C13 | N2 | C10 | 91.6° | 85.0° |
| C15 | C13 | C14 | N3 | 97.2° | 60.0° |
| H14 | C13 | C14 | O6 | 157.3° | 119.9° |
| H14 | C13 | C15 | C16 | 71.5° | 55.0° |
| H14 | C13 | C15 | H15 | 167.5° | 175.0° |
| H14 | C13 | C15 | H16 | 49.5° | 65.0° |
| H14 | C13 | N2 | C10 | 30.2° | 35.0° |
| H14 | C13 | C14 | N3 | 21.8° | 60.0° |
| O6 | C14 | N3 | C18 | 0.1° | 0.0° |
| O6 | C14 | N3 | H20 | 179.9° | 180.0° |
| C16 | C15 | H15 | H16 | 116.9° | 120.0° |
| C15 | C16 | C17 | H17 | 121.2° | 120.0° |
| C15 | C16 | C17 | H18 | 121.2° | 120.0° |
| C15 | C16 | H17 | H18 | 116.3° | 119.9° |
| C15 | C16 | C17 | O7 | 27.9° | 0.0° |
| C15 | C16 | C17 | O8 | 152.7° | 179.9° |
| H15 | C15 | C16 | C17 | 94.4° | 60.0° |
| H15 | C15 | C16 | H17 | 144.4° | 180.0° |
| H15 | C15 | C16 | H18 | 26.8° | 60.1° |
| H16 | C15 | C16 | C17 | 23.5° | 60.0° |
| H16 | C15 | C16 | H17 | 97.6° | 60.0° |
| H16 | C15 | C16 | H18 | 144.7° | 180.0° |
| C17 | C16 | H17 | H18 | 116.3° | 120.0° |
| C16 | C17 | O7 | O8 | 179.4° | 179.9° |
| C16 | C17 | O8 | H19 | 179.4° | 180.0° |
| H17 | C16 | C17 | O7 | 149.1° | 120.0° |
| H17 | C16 | C17 | O8 | 31.5° | 59.9° |
| H18 | C16 | C17 | O7 | 93.2° | 120.0° |
| H18 | C16 | C17 | O8 | 86.1° | 60.1° |
| O7 | C17 | O8 | H19 | 0.0° | 0.1° |
| C18 | N3 | H20 | C14 | 180.0° | 180.0° |
| N3 | C18 | C19 | C20 | 123.6° | 120.0° |
| N3 | C18 | C19 | H21 | 116.4° | 120.0° |
| N3 | C18 | C20 | H21 | 114.8° | 119.9° |
| N3 | C18 | C19 | O9 | 29.8° | 18.7° |
| N3 | C18 | C20 | C21 | 56.1° | 65.5° |
| N3 | C18 | C20 | C22 | 63.7° | 54.6° |
| N3 | C18 | C20 | H22 | 176.1° | 174.5° |
| N3 | C18 | C19 | N4 | 146.6° | 161.3° |
| H20 | N3 | C18 | C19 | 88.2° | 25.0° |
| H20 | N3 | C18 | C20 | 40.8° | 95.0° |
| H20 | N3 | C18 | H21 | 155.3° | 145.0° |
| C19 | C18 | C20 | H21 | 120.5° | 120.1° |
| C18 | C19 | O9 | N4 | 175.8° | 180.0° |
| C19 | C18 | C20 | C21 | 179.1° | 174.5° |
| C19 | C18 | C20 | C22 | 61.1° | 65.4° |
| C19 | C18 | C20 | H22 | 59.1° | 54.5° |
| C18 | C19 | N4 | C23 | 175.6° | 174.6° |
| C18 | C19 | N4 | H29 | 4.4° | 5.3° |
| C19 | C18 | N3 | C14 | 91.8° | 155.0° |
| C20 | C18 | C19 | O9 | 93.8° | 101.2° |
| C18 | C20 | C21 | C22 | 124.1° | 120.0° |
| C18 | C20 | C21 | H22 | 120.0° | 120.0° |
| C18 | C20 | C22 | H22 | 120.1° | 120.0° |
| C18 | C20 | C21 | H23 | 180.0° | 66.2° |
| C18 | C20 | C21 | H24 | 60.0° | 173.8° |
| C18 | C20 | C21 | H25 | 60.0° | 53.8° |
| C18 | C20 | C22 | H26 | 180.0° | 60.0° |
| C18 | C20 | C22 | H27 | 60.0° | 180.0° |
| C18 | C20 | C22 | H28 | 60.0° | 60.1° |
| C20 | C18 | C19 | N4 | 89.8° | 78.7° |
| C20 | C18 | N3 | C14 | 139.2° | 85.0° |
| H21 | C18 | C19 | O9 | 146.2° | 138.7° |
| H21 | C18 | C20 | C21 | 58.7° | 54.5° |
| H21 | C18 | C20 | C22 | 178.5° | 174.5° |
| H21 | C18 | C20 | H22 | 61.3° | 65.6° |
| H21 | C18 | C19 | N4 | 30.3° | 41.3° |
| H21 | C18 | N3 | C14 | 24.8° | 35.0° |
| O9 | C19 | N4 | C23 | 8.2° | 5.4° |
| O9 | C19 | N4 | H29 | 171.8° | 174.7° |
| C21 | C20 | C22 | H22 | 116.0° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H25 | 120.0° | 120.0° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C21 | C20 | C22 | H26 | 56.1° | 180.0° |
| C21 | C20 | C22 | H27 | 63.9° | 60.0° |
| C21 | C20 | C22 | H28 | 176.1° | 60.0° |
| C22 | C20 | C21 | H23 | 55.9° | 53.8° |
| C22 | C20 | C21 | H24 | 176.0° | 66.2° |
| C22 | C20 | C21 | H25 | 64.1° | 173.9° |
| C20 | C22 | H26 | H27 | 120.0° | 120.0° |
| C20 | C22 | H26 | H28 | 120.0° | 120.0° |
| C20 | C22 | H27 | H28 | 120.0° | 119.9° |
| H22 | C20 | C21 | H23 | 60.1° | 173.8° |
| H22 | C20 | C21 | H24 | 60.0° | 53.8° |
| H22 | C20 | C21 | H25 | 179.9° | 66.2° |
| H22 | C20 | C22 | H26 | 59.9° | 60.0° |
| H22 | C20 | C22 | H27 | 179.9° | 60.1° |
| H22 | C20 | C22 | H28 | 60.2° | 180.0° |
| H23 | C21 | H24 | H25 | 120.0° | 120.0° |
| H26 | C22 | H27 | H28 | 120.0° | 120.0° |
| C23 | N4 | H29 | C19 | 180.0° | 179.9° |
| N4 | C23 | C24 | C25 | 118.5° | 120.0° |
| N4 | C23 | C24 | H30 | 120.7° | 120.0° |
| N4 | C23 | C25 | H30 | 123.3° | 120.0° |
| N4 | C23 | C24 | O10 | 168.6° | 0.1° |
| N4 | C23 | C24 | H31 | 11.5° | 180.0° |
| N4 | C23 | C25 | C26 | 96.3° | 65.0° |
| N4 | C23 | C25 | H32 | 24.4° | 55.0° |
| N4 | C23 | C25 | H33 | 143.0° | 175.0° |
| H29 | N4 | C23 | C24 | 79.1° | 95.0° |
| H29 | N4 | C23 | C25 | 39.5° | 25.0° |
| H29 | N4 | C23 | H30 | 161.6° | 145.0° |
| C24 | C23 | C25 | H30 | 120.7° | 120.0° |
| C23 | C24 | O10 | H31 | 180.0° | 179.9° |
| C24 | C23 | C25 | C26 | 147.7° | 175.0° |
| C24 | C23 | C25 | H32 | 91.6° | 64.9° |
| C24 | C23 | C25 | H33 | 27.0° | 55.0° |
| C24 | C23 | N4 | C19 | 100.9° | 85.0° |
| C25 | C23 | C24 | O10 | 72.9° | 120.1° |
| C25 | C23 | C24 | H31 | 107.1° | 60.1° |
| C23 | C25 | C26 | H32 | 120.7° | 120.0° |
| C23 | C25 | C26 | H33 | 120.7° | 120.0° |
| C23 | C25 | H32 | H33 | 117.8° | 119.9° |
| C23 | C25 | C26 | O11 | 11.9° | 0.0° |
| C23 | C25 | C26 | O12 | 168.1° | 180.0° |
| C25 | C23 | N4 | C19 | 140.5° | 155.0° |
| H30 | C23 | C24 | O10 | 47.9° | 119.9° |
| H30 | C23 | C24 | H31 | 132.1° | 60.0° |
| H30 | C23 | C25 | C26 | 27.0° | 55.0° |
| H30 | C23 | C25 | H32 | 147.7° | 175.0° |
| H30 | C23 | C25 | H33 | 93.7° | 65.0° |
| H30 | C23 | N4 | C19 | 18.4° | 35.0° |
| C26 | C25 | H32 | H33 | 117.7° | 120.0° |
| C25 | C26 | O11 | O12 | 179.9° | 180.0° |
| C25 | C26 | O12 | H34 | 179.9° | 180.0° |
| H32 | C25 | C26 | O11 | 132.7° | 120.0° |
| H32 | C25 | C26 | O12 | 47.4° | 60.0° |
| H33 | C25 | C26 | O11 | 108.8° | 120.0° |
| H33 | C25 | C26 | O12 | 71.2° | 60.0° |
| O11 | C26 | O12 | H34 | 0.0° | 0.0° |
