PRD_000242
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| 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 | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.46Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.24Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| N4 | C27 | sing | 1.46Å | 1.46Å | |
| N4 | H33 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | O5 | doub | 1.21Å | 1.25Å | |
| C31 | O6 | sing | 1.34Å | 1.25Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| C28 | O7 | sing | 1.43Å | 35.75Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| O7 | H41 | sing | 0.97Å | 0.00Å | |
| C32 | F1 | sing | 1.40Å | 34.23Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C19 | N4 | sing | 1.35Å | 1.34Å | |
| C28 | C32 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C10 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.7° | 120.0° |
| O1 | C1 | N1 | 123.4° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 115.9° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.7° | 120.0° |
| N1 | C3 | C4 | 111.8° | 109.5° |
| N1 | C3 | C5 | 110.6° | 109.5° |
| N1 | C3 | H5 | 108.7° | 109.5° |
| C3 | N1 | C1 | 122.4° | 120.0° |
| H4 | N1 | C1 | 118.8° | 120.0° |
| C4 | C3 | C5 | 109.9° | 109.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C3 | C4 | O2 | 120.5° | 119.9° |
| C3 | C4 | N2 | 115.8° | 120.0° |
| C5 | C3 | H5 | 107.8° | 109.4° |
| C3 | C5 | C6 | 116.4° | 109.5° |
| C3 | C5 | H6 | 107.7° | 109.4° |
| C3 | C5 | H7 | 107.7° | 109.5° |
| O2 | C4 | N2 | 123.7° | 120.0° |
| C6 | C5 | H6 | 107.7° | 109.4° |
| C6 | C5 | H7 | 107.7° | 109.5° |
| C5 | C6 | C7 | 110.5° | 109.5° |
| C5 | C6 | C8 | 110.3° | 109.4° |
| C5 | C6 | H8 | 108.1° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C7 | C6 | C8 | 111.3° | 109.5° |
| C7 | C6 | H8 | 108.3° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C8 | C6 | H8 | 108.2° | 109.4° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.4° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C9 | N2 | H15 | 118.4° | 120.0° |
| N2 | C9 | C10 | 111.5° | 109.5° |
| N2 | C9 | C11 | 110.7° | 109.5° |
| N2 | C9 | H16 | 109.4° | 109.5° |
| C9 | N2 | C4 | 123.1° | 120.0° |
| H15 | N2 | C4 | 118.4° | 120.0° |
| C10 | C9 | C11 | 108.1° | 109.5° |
| C10 | C9 | H16 | 108.6° | 109.5° |
| C9 | C10 | O3 | 120.5° | 120.0° |
| C9 | C10 | N3 | 116.2° | 120.0° |
| C11 | C9 | H16 | 108.5° | 109.4° |
| C9 | C11 | C12 | 114.3° | 109.5° |
| C9 | C11 | H17 | 108.2° | 109.5° |
| C9 | C11 | H18 | 108.2° | 109.5° |
| O3 | C10 | N3 | 123.3° | 120.0° |
| C12 | C11 | H17 | 108.3° | 109.5° |
| C12 | C11 | H18 | 108.3° | 109.4° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | C14 | 120.6° | 120.0° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| C13 | C12 | C14 | 118.7° | 120.0° |
| C12 | C13 | C15 | 120.9° | 120.0° |
| C12 | C13 | H19 | 119.5° | 120.0° |
| C12 | C14 | C16 | 120.9° | 120.0° |
| C12 | C14 | H20 | 119.6° | 120.0° |
| C15 | C13 | H19 | 119.6° | 120.0° |
| C13 | C15 | C17 | 120.0° | 120.0° |
| C13 | C15 | H21 | 120.0° | 120.0° |
| C16 | C14 | H20 | 119.6° | 120.0° |
| C14 | C16 | C17 | 119.9° | 120.0° |
| C14 | C16 | H22 | 120.1° | 120.0° |
| C17 | C15 | H21 | 120.0° | 120.0° |
| C15 | C17 | C16 | 119.7° | 120.0° |
| C15 | C17 | H23 | 120.1° | 120.0° |
| C17 | C16 | H22 | 120.0° | 120.0° |
| C16 | C17 | H23 | 120.2° | 119.9° |
| C18 | N3 | H24 | 118.7° | 120.0° |
| N3 | C18 | C19 | 109.3° | 109.4° |
| N3 | C18 | C20 | 110.1° | 109.5° |
| N3 | C18 | H25 | 109.9° | 109.4° |
| C18 | N3 | C10 | 122.5° | 120.0° |
| H24 | N3 | C10 | 118.8° | 120.0° |
| C19 | C18 | C20 | 109.8° | 109.5° |
| C19 | C18 | H25 | 108.9° | 109.4° |
| C18 | C19 | O4 | 120.8° | 120.0° |
| C18 | C19 | N4 | 113.8° | 120.0° |
| C20 | C18 | H25 | 108.8° | 109.5° |
| C18 | C20 | C21 | 113.8° | 109.5° |
| C18 | C20 | H26 | 108.4° | 109.5° |
| C18 | C20 | H27 | 108.4° | 109.5° |
| O4 | C19 | N4 | 125.3° | 120.0° |
| C21 | C20 | H26 | 108.4° | 109.4° |
| C21 | C20 | H27 | 108.4° | 109.4° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C20 | C21 | C23 | 120.9° | 120.0° |
| H26 | C20 | H27 | 109.5° | 109.5° |
| C22 | C21 | C23 | 118.6° | 120.0° |
| C21 | C22 | C24 | 120.8° | 120.0° |
| C21 | C22 | H28 | 119.6° | 120.0° |
| C21 | C23 | C25 | 120.8° | 120.0° |
| C21 | C23 | H29 | 119.6° | 120.0° |
| C24 | C22 | H28 | 119.6° | 120.0° |
| C22 | C24 | C26 | 119.8° | 120.0° |
| C22 | C24 | H30 | 120.1° | 120.0° |
| C25 | C23 | H29 | 119.6° | 119.9° |
| C23 | C25 | C26 | 120.2° | 120.0° |
| C23 | C25 | H31 | 119.9° | 120.0° |
| C26 | C24 | H30 | 120.1° | 120.0° |
| C24 | C26 | C25 | 119.8° | 120.0° |
| C24 | C26 | H32 | 120.1° | 120.0° |
| C26 | C25 | H31 | 119.9° | 120.0° |
| C25 | C26 | H32 | 120.1° | 120.0° |
| C27 | N4 | H33 | 119.8° | 120.0° |
| N4 | C27 | C28 | 110.5° | 109.5° |
| N4 | C27 | C29 | 110.8° | 109.5° |
| N4 | C27 | H34 | 108.9° | 109.5° |
| C27 | N4 | C19 | 120.5° | 120.0° |
| H33 | N4 | C19 | 119.7° | 120.0° |
| C28 | C27 | C29 | 110.5° | 109.5° |
| C28 | C27 | H34 | 108.0° | 109.5° |
| C27 | C28 | O7 | 111.9° | 109.5° |
| C27 | C28 | H40 | 95.7° | 109.5° |
| C27 | C28 | C32 | 114.1° | 109.5° |
| C29 | C27 | H34 | 108.0° | 109.4° |
| C27 | C29 | C30 | 115.1° | 109.5° |
| C27 | C29 | H35 | 108.0° | 109.5° |
| C27 | C29 | H36 | 108.0° | 109.5° |
| C30 | C29 | H35 | 108.0° | 109.5° |
| C30 | C29 | H36 | 108.0° | 109.5° |
| C29 | C30 | C31 | 113.1° | 109.5° |
| C29 | C30 | H37 | 108.5° | 109.5° |
| C29 | C30 | H38 | 108.5° | 109.5° |
| H35 | C29 | H36 | 109.5° | 109.5° |
| C31 | C30 | H37 | 108.5° | 109.5° |
| C31 | C30 | H38 | 108.5° | 109.4° |
| C30 | C31 | O5 | 119.1° | 120.0° |
| C30 | C31 | O6 | 118.1° | 120.0° |
| H37 | C30 | H38 | 109.5° | 109.4° |
| O5 | C31 | O6 | 122.8° | 119.9° |
| C31 | O6 | H39 | 109.5° | 117.0° |
| O7 | C28 | H40 | 90.2° | 109.5° |
| C28 | O7 | H41 | 90.0° | 113.9° |
| O7 | C28 | C32 | 6.2° | 109.5° |
| H40 | C28 | C32 | 95.6° | 109.5° |
| F1 | C32 | H42 | 91.9° | 109.5° |
| F1 | C32 | H43 | 91.8° | 109.5° |
| F1 | C32 | C28 | 173.6° | 109.5° |
| H42 | C32 | H43 | 109.5° | 109.4° |
| H42 | C32 | C28 | 91.9° | 109.5° |
| H43 | C32 | C28 | 91.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.8° | 179.8° |
| 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 | 3.2° | 0.1° |
| O1 | C1 | N1 | H4 | 176.8° | 180.0° |
| 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 | 177.0° | 179.7° |
| C2 | C1 | N1 | H4 | 3.0° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H1 | C2 | C1 | N1 | 179.8° | 179.8° |
| H2 | C2 | C1 | N1 | 60.2° | 59.8° |
| H3 | C2 | C1 | N1 | 59.8° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 123.2° | 120.1° |
| N1 | C3 | C4 | H5 | 119.5° | 120.0° |
| N1 | C3 | C5 | H5 | 118.7° | 120.0° |
| N1 | C3 | C4 | O2 | 49.6° | 20.0° |
| N1 | C3 | C5 | C6 | 84.8° | 64.9° |
| N1 | C3 | C5 | H6 | 36.2° | 55.0° |
| N1 | C3 | C5 | H7 | 154.2° | 175.0° |
| N1 | C3 | C4 | N2 | 130.5° | 160.0° |
| H4 | N1 | C3 | C4 | 97.8° | 120.0° |
| H4 | N1 | C3 | C5 | 25.0° | 119.9° |
| H4 | N1 | C3 | H5 | 143.2° | 0.0° |
| C4 | C3 | C5 | H5 | 117.4° | 120.0° |
| C3 | C4 | O2 | N2 | 179.9° | 179.9° |
| C4 | C3 | C5 | C6 | 151.3° | 175.0° |
| C4 | C3 | C5 | H6 | 87.7° | 65.0° |
| C4 | C3 | C5 | H7 | 30.3° | 54.9° |
| C3 | C4 | N2 | C9 | 178.8° | 180.0° |
| C3 | C4 | N2 | H15 | 1.2° | 0.0° |
| C4 | C3 | N1 | C1 | 82.2° | 60.1° |
| C5 | C3 | C4 | O2 | 73.6° | 100.0° |
| C3 | C5 | C6 | H6 | 121.0° | 119.9° |
| C3 | C5 | C6 | H7 | 121.0° | 120.1° |
| C3 | C5 | H6 | H7 | 116.8° | 120.0° |
| C3 | C5 | C6 | C7 | 158.3° | 175.0° |
| C3 | C5 | C6 | C8 | 78.2° | 65.1° |
| C3 | C5 | C6 | H8 | 39.9° | 54.9° |
| C5 | C3 | N1 | C1 | 155.0° | 60.0° |
| C5 | C3 | C4 | N2 | 106.3° | 79.9° |
| H5 | C3 | C4 | O2 | 169.1° | 140.0° |
| H5 | C3 | C5 | C6 | 33.9° | 55.1° |
| H5 | C3 | C5 | H6 | 154.9° | 175.0° |
| H5 | C3 | C5 | H7 | 87.1° | 65.1° |
| H5 | C3 | N1 | C1 | 36.8° | 179.9° |
| H5 | C3 | C4 | N2 | 11.0° | 40.0° |
| O2 | C4 | N2 | C9 | 1.3° | 0.1° |
| O2 | C4 | N2 | H15 | 178.7° | 180.0° |
| C6 | C5 | H6 | H7 | 116.8° | 120.0° |
| C5 | C6 | C7 | C8 | 123.0° | 119.9° |
| C5 | C6 | C7 | H8 | 118.2° | 120.1° |
| C5 | C6 | C8 | H8 | 118.1° | 120.0° |
| C5 | C6 | C7 | H9 | 180.0° | 60.0° |
| C5 | C6 | C7 | H10 | 60.0° | 179.9° |
| C5 | C6 | C7 | H11 | 60.0° | 60.0° |
| C5 | C6 | C8 | H12 | 180.0° | 60.0° |
| C5 | C6 | C8 | H13 | 60.0° | 180.0° |
| C5 | C6 | C8 | H14 | 60.0° | 60.0° |
| H6 | C5 | C6 | C7 | 37.3° | 55.0° |
| H6 | C5 | C6 | C8 | 160.8° | 175.0° |
| H6 | C5 | C6 | H8 | 81.1° | 65.0° |
| H7 | C5 | C6 | C7 | 80.7° | 64.9° |
| H7 | C5 | C6 | C8 | 42.8° | 55.0° |
| H7 | C5 | C6 | H8 | 160.9° | 175.0° |
| C7 | C6 | C8 | H8 | 118.9° | 120.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C8 | H12 | 56.9° | 180.0° |
| C7 | C6 | C8 | H13 | 63.1° | 60.0° |
| C7 | C6 | C8 | H14 | 177.0° | 60.0° |
| C8 | C6 | C7 | H9 | 57.1° | 60.0° |
| C8 | C6 | C7 | H10 | 177.0° | 60.0° |
| C8 | C6 | C7 | H11 | 63.0° | 179.9° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| H8 | C6 | C7 | H9 | 61.7° | 179.9° |
| H8 | C6 | C7 | H10 | 58.2° | 60.0° |
| H8 | C6 | C7 | H11 | 178.2° | 60.1° |
| H8 | C6 | C8 | H12 | 61.9° | 60.0° |
| H8 | C6 | C8 | H13 | 178.1° | 60.0° |
| H8 | C6 | C8 | H14 | 58.1° | 180.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | H13 | H14 | 120.0° | 119.9° |
| C9 | N2 | H15 | C4 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 121.8° | 120.0° |
| N2 | C9 | C10 | H16 | 120.7° | 120.0° |
| N2 | C9 | C11 | H16 | 120.1° | 120.0° |
| N2 | C9 | C10 | O3 | 30.5° | 0.1° |
| N2 | C9 | C11 | C12 | 68.4° | 65.0° |
| N2 | C9 | C11 | H17 | 52.3° | 55.0° |
| N2 | C9 | C11 | H18 | 170.9° | 175.0° |
| N2 | C9 | C10 | N3 | 150.5° | 180.0° |
| H15 | N2 | C9 | C10 | 54.4° | 25.0° |
| H15 | N2 | C9 | C11 | 65.9° | 95.0° |
| H15 | N2 | C9 | H16 | 174.6° | 145.0° |
| C10 | C9 | C11 | H16 | 117.6° | 120.0° |
| C9 | C10 | O3 | N3 | 178.9° | 180.0° |
| C10 | C9 | C11 | C12 | 169.3° | 174.9° |
| C10 | C9 | C11 | H17 | 70.0° | 65.0° |
| C10 | C9 | C11 | H18 | 48.6° | 55.0° |
| C9 | C10 | N3 | C18 | 170.2° | 180.0° |
| C9 | C10 | N3 | H24 | 9.8° | 0.1° |
| C10 | C9 | N2 | C4 | 125.6° | 155.0° |
| C11 | C9 | C10 | O3 | 91.3° | 120.0° |
| C9 | C11 | C12 | H17 | 120.7° | 120.0° |
| C9 | C11 | C12 | H18 | 120.7° | 120.0° |
| C9 | C11 | H17 | H18 | 117.8° | 120.0° |
| C9 | C11 | C12 | C13 | 92.2° | 90.0° |
| C9 | C11 | C12 | C14 | 89.2° | 90.3° |
| C11 | C9 | N2 | C4 | 114.1° | 85.0° |
| C11 | C9 | C10 | N3 | 87.7° | 60.0° |
| H16 | C9 | C10 | O3 | 151.2° | 120.1° |
| H16 | C9 | C11 | C12 | 51.7° | 55.0° |
| H16 | C9 | C11 | H17 | 172.4° | 175.0° |
| H16 | C9 | C11 | H18 | 69.0° | 65.0° |
| H16 | C9 | N2 | C4 | 5.5° | 35.0° |
| H16 | C9 | C10 | N3 | 29.8° | 60.0° |
| O3 | C10 | N3 | C18 | 8.8° | 0.0° |
| O3 | C10 | N3 | H24 | 171.2° | 179.9° |
| C12 | C11 | H17 | H18 | 117.8° | 120.0° |
| C11 | C12 | C13 | C14 | 178.6° | 179.8° |
| C11 | C12 | C13 | C15 | 179.7° | 180.0° |
| C11 | C12 | C13 | H19 | 0.3° | 0.0° |
| C11 | C12 | C14 | C16 | 179.6° | 180.0° |
| C11 | C12 | C14 | H20 | 0.4° | 0.0° |
| H17 | C11 | C12 | C13 | 28.5° | 30.0° |
| H17 | C11 | C12 | C14 | 150.1° | 149.7° |
| H18 | C11 | C12 | C13 | 147.0° | 150.0° |
| H18 | C11 | C12 | C14 | 31.5° | 29.7° |
| C12 | C13 | C15 | H19 | 180.0° | 180.0° |
| C13 | C12 | C14 | C16 | 0.9° | 0.3° |
| C13 | C12 | C14 | H20 | 179.1° | 179.7° |
| C12 | C13 | C15 | C17 | 0.7° | 0.0° |
| C12 | C13 | C15 | H21 | 179.3° | 180.0° |
| C14 | C12 | C13 | C15 | 1.1° | 0.3° |
| C14 | C12 | C13 | H19 | 178.9° | 179.8° |
| C12 | C14 | C16 | H20 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 0.4° | 0.0° |
| C12 | C14 | C16 | H22 | 179.6° | 179.9° |
| C13 | C15 | C17 | H21 | 180.0° | 180.0° |
| C13 | C15 | C17 | C16 | 0.1° | 0.2° |
| C13 | C15 | C17 | H23 | 179.9° | 180.0° |
| H19 | C13 | C15 | C17 | 179.3° | 180.0° |
| H19 | C13 | C15 | H21 | 0.7° | 0.0° |
| C14 | C16 | C17 | C15 | 0.0° | 0.2° |
| C14 | C16 | C17 | H22 | 180.0° | 179.9° |
| C14 | C16 | C17 | H23 | 180.0° | 180.0° |
| H20 | C14 | C16 | C17 | 179.6° | 180.0° |
| H20 | C14 | C16 | H22 | 0.4° | 0.1° |
| C15 | C17 | C16 | H23 | 180.0° | 179.8° |
| C15 | C17 | C16 | H22 | 180.0° | 179.7° |
| H21 | C15 | C17 | C16 | 179.9° | 179.8° |
| H21 | C15 | C17 | H23 | 0.1° | 0.0° |
| H22 | C16 | C17 | H23 | 0.0° | 0.1° |
| C18 | N3 | H24 | C10 | 180.0° | 179.9° |
| N3 | C18 | C19 | C20 | 120.9° | 120.0° |
| N3 | C18 | C19 | H25 | 120.0° | 119.9° |
| N3 | C18 | C20 | H25 | 120.5° | 120.0° |
| N3 | C18 | C19 | O4 | 55.9° | 0.1° |
| N3 | C18 | C20 | C21 | 82.1° | 65.0° |
| N3 | C18 | C20 | H26 | 157.3° | 55.0° |
| N3 | C18 | C20 | H27 | 38.6° | 175.0° |
| N3 | C18 | C19 | N4 | 121.3° | 180.0° |
| H24 | N3 | C18 | C19 | 122.6° | 25.0° |
| H24 | N3 | C18 | C20 | 1.9° | 95.1° |
| H24 | N3 | C18 | H25 | 118.0° | 144.9° |
| C19 | C18 | C20 | H25 | 119.1° | 120.0° |
| C18 | C19 | O4 | N4 | 176.9° | 179.9° |
| C19 | C18 | C20 | C21 | 38.3° | 175.0° |
| C19 | C18 | C20 | H26 | 82.3° | 65.0° |
| C19 | C18 | C20 | H27 | 159.0° | 55.1° |
| C18 | C19 | N4 | C27 | 177.8° | 180.0° |
| C18 | C19 | N4 | H33 | 2.2° | 0.1° |
| C19 | C18 | N3 | C10 | 57.4° | 155.0° |
| C20 | C18 | C19 | O4 | 65.0° | 119.9° |
| C18 | C20 | C21 | H26 | 120.6° | 120.0° |
| C18 | C20 | C21 | H27 | 120.6° | 120.0° |
| C18 | C20 | H26 | H27 | 118.0° | 120.1° |
| C18 | C20 | C21 | C22 | 115.1° | 89.9° |
| C18 | C20 | C21 | C23 | 63.5° | 90.2° |
| C20 | C18 | C19 | N4 | 117.8° | 60.0° |
| C20 | C18 | N3 | C10 | 178.1° | 85.0° |
| H25 | C18 | C19 | O4 | 176.0° | 120.0° |
| H25 | C18 | C20 | C21 | 157.4° | 55.0° |
| H25 | C18 | C20 | H26 | 36.8° | 175.0° |
| H25 | C18 | C20 | H27 | 82.0° | 64.9° |
| H25 | C18 | C19 | N4 | 1.3° | 60.1° |
| H25 | C18 | N3 | C10 | 62.0° | 35.0° |
| O4 | C19 | N4 | C27 | 5.1° | 0.1° |
| O4 | C19 | N4 | H33 | 174.9° | 180.0° |
| C21 | C20 | H26 | H27 | 118.1° | 119.9° |
| C20 | C21 | C22 | C23 | 178.7° | 179.8° |
| C20 | C21 | C22 | C24 | 179.7° | 180.0° |
| C20 | C21 | C22 | H28 | 0.3° | 0.1° |
| C20 | C21 | C23 | C25 | 178.7° | 179.9° |
| C20 | C21 | C23 | H29 | 1.3° | 0.1° |
| H26 | C20 | C21 | C22 | 5.5° | 30.1° |
| H26 | C20 | C21 | C23 | 175.8° | 149.7° |
| H27 | C20 | C21 | C22 | 124.3° | 150.1° |
| H27 | C20 | C21 | C23 | 57.1° | 29.8° |
| C21 | C22 | C24 | H28 | 180.0° | 179.9° |
| C22 | C21 | C23 | C25 | 0.0° | 0.2° |
| C22 | C21 | C23 | H29 | 180.0° | 179.8° |
| C21 | C22 | C24 | C26 | 1.2° | 0.1° |
| C21 | C22 | C24 | H30 | 178.8° | 180.0° |
| C23 | C21 | C22 | C24 | 1.0° | 0.2° |
| C23 | C21 | C22 | H28 | 179.0° | 179.7° |
| C21 | C23 | C25 | H29 | 180.0° | 180.0° |
| C21 | C23 | C25 | C26 | 0.8° | 0.0° |
| C21 | C23 | C25 | H31 | 179.2° | 180.0° |
| C22 | C24 | C26 | H30 | 180.0° | 179.9° |
| C22 | C24 | C26 | C25 | 0.3° | 0.3° |
| C22 | C24 | C26 | H32 | 179.6° | 180.0° |
| H28 | C22 | C24 | C26 | 178.8° | 180.0° |
| H28 | C22 | C24 | H30 | 1.2° | 0.1° |
| C23 | C25 | C26 | C24 | 0.7° | 0.2° |
| C23 | C25 | C26 | H31 | 180.0° | 179.9° |
| C23 | C25 | C26 | H32 | 179.3° | 180.0° |
| H29 | C23 | C25 | C26 | 179.1° | 180.0° |
| H29 | C23 | C25 | H31 | 0.8° | 0.0° |
| C24 | C26 | C25 | H32 | 180.0° | 179.7° |
| C24 | C26 | C25 | H31 | 179.4° | 179.7° |
| H30 | C24 | C26 | C25 | 179.7° | 179.8° |
| H30 | C24 | C26 | H32 | 0.3° | 0.1° |
| H31 | C25 | C26 | H32 | 0.6° | 0.0° |
| C27 | N4 | H33 | C19 | 180.0° | 180.0° |
| N4 | C27 | C28 | C29 | 123.1° | 120.0° |
| N4 | C27 | C28 | H34 | 119.1° | 120.0° |
| N4 | C27 | C29 | H34 | 119.2° | 120.0° |
| N4 | C27 | C29 | C30 | 75.8° | 65.0° |
| N4 | C27 | C29 | H35 | 45.0° | 55.0° |
| N4 | C27 | C29 | H36 | 163.4° | 175.0° |
| N4 | C27 | C28 | O7 | 60.7° | 60.0° |
| N4 | C27 | C28 | H40 | 31.9° | 180.0° |
| N4 | C27 | C28 | C32 | 66.9° | 60.0° |
| H33 | N4 | C27 | C28 | 39.7° | 95.0° |
| H33 | N4 | C27 | C29 | 83.2° | 25.0° |
| H33 | N4 | C27 | H34 | 158.1° | 145.0° |
| C28 | C27 | C29 | H34 | 117.9° | 120.0° |
| C28 | C27 | C29 | C30 | 161.3° | 175.0° |
| C28 | C27 | C29 | H35 | 77.9° | 65.1° |
| C28 | C27 | C29 | H36 | 40.5° | 55.0° |
| C27 | C28 | O7 | H40 | 96.2° | 120.0° |
| C27 | C28 | O7 | C32 | 112.2° | 120.0° |
| C27 | C28 | H40 | C32 | 115.0° | 120.0° |
| C27 | C28 | O7 | H41 | 90.0° | 60.0° |
| C27 | C28 | C32 | F1 | 70.3° | 175.0° |
| C27 | C28 | C32 | H42 | 164.5° | 65.0° |
| C27 | C28 | C32 | H43 | 54.9° | 55.0° |
| C28 | C27 | N4 | C19 | 140.3° | 85.0° |
| C27 | C29 | C30 | H35 | 120.8° | 120.0° |
| C27 | C29 | C30 | H36 | 120.8° | 120.0° |
| C27 | C29 | H35 | H36 | 117.4° | 120.0° |
| C27 | C29 | C30 | C31 | 177.6° | 179.9° |
| C27 | C29 | C30 | H37 | 61.8° | 60.0° |
| C27 | C29 | C30 | H38 | 57.1° | 60.0° |
| C29 | C27 | C28 | O7 | 176.3° | 60.0° |
| C29 | C27 | C28 | H40 | 91.2° | 60.0° |
| C29 | C27 | N4 | C19 | 96.8° | 155.0° |
| C29 | C27 | C28 | C32 | 170.0° | 180.0° |
| H34 | C27 | C29 | C30 | 43.4° | 55.0° |
| H34 | C27 | C29 | H35 | 164.3° | 175.0° |
| H34 | C27 | C29 | H36 | 77.4° | 65.0° |
| H34 | C27 | C28 | O7 | 58.4° | 180.0° |
| H34 | C27 | C28 | H40 | 150.9° | 60.0° |
| H34 | C27 | N4 | C19 | 21.8° | 35.0° |
| H34 | C27 | C28 | C32 | 52.1° | 60.0° |
| C30 | C29 | H35 | H36 | 117.4° | 120.0° |
| C29 | C30 | C31 | H37 | 120.5° | 120.1° |
| C29 | C30 | C31 | H38 | 120.5° | 120.0° |
| C29 | C30 | H37 | H38 | 118.3° | 120.0° |
| C29 | C30 | C31 | O5 | 10.7° | 0.1° |
| C29 | C30 | C31 | O6 | 169.6° | 180.0° |
| H35 | C29 | C30 | C31 | 56.8° | 60.0° |
| H35 | C29 | C30 | H37 | 177.4° | 179.9° |
| H35 | C29 | C30 | H38 | 63.7° | 60.0° |
| H36 | C29 | C30 | C31 | 61.6° | 60.1° |
| H36 | C29 | C30 | H37 | 59.0° | 60.0° |
| H36 | C29 | C30 | H38 | 177.9° | 180.0° |
| C31 | C30 | H37 | H38 | 118.3° | 120.0° |
| C30 | C31 | O5 | O6 | 179.7° | 179.9° |
| C30 | C31 | O6 | H39 | 179.7° | 180.0° |
| H37 | C30 | C31 | O5 | 131.2° | 120.0° |
| H37 | C30 | C31 | O6 | 49.1° | 59.9° |
| H38 | C30 | C31 | O5 | 109.8° | 120.0° |
| H38 | C30 | C31 | O6 | 69.8° | 60.0° |
| O5 | C31 | O6 | H39 | 0.0° | 0.0° |
| O7 | C28 | H40 | C32 | 2.9° | 120.0° |
| O7 | C28 | C32 | F1 | 0.0° | 65.0° |
| O7 | C28 | C32 | H42 | 125.2° | 55.0° |
| O7 | C28 | C32 | H43 | 125.2° | 175.0° |
| H40 | C28 | O7 | H41 | 90.0° | 180.0° |
| H40 | C28 | C32 | F1 | 28.5° | 55.0° |
| H40 | C28 | C32 | H42 | 96.7° | 175.0° |
| H40 | C28 | C32 | H43 | 153.7° | 65.0° |
| H41 | O7 | C28 | C32 | 90.0° | 60.0° |
| F1 | C32 | H42 | H43 | 92.6° | 120.0° |
| F1 | C32 | H42 | C28 | 174.7° | 120.0° |
| F1 | C32 | H43 | C28 | 174.7° | 120.0° |
| H42 | C32 | H43 | C28 | 92.6° | 120.0° |
