PRD_000332
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | O2 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.47Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.47Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.47Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.25Å | |
| C12 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | O6 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.25Å | |
| C17 | O8 | sing | 1.34Å | 1.25Å | |
| O8 | H19 | sing | 0.97Å | 0.95Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| 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 | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C23 | C24 | sing | 1.38Å | 1.47Å | Aromatic |
| C23 | C28 | doub | 1.38Å | 1.48Å | Aromatic |
| C23 | C29 | sing | 1.51Å | 1.61Å | |
| C24 | C25 | doub | 1.38Å | 1.44Å | Aromatic |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| N4 | N5 | sing | 1.40Å | 1.43Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.45Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.48Å | Aromatic |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | N6 | sing | 1.46Å | 1.51Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.56Å | |
| C30 | C33 | sing | 1.51Å | 1.47Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.49Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | N5 | sing | 1.35Å | 1.37Å | |
| C32 | O11 | doub | 1.21Å | 1.22Å | |
| C33 | N6 | sing | 1.35Å | 1.44Å | |
| C33 | O10 | doub | 1.21Å | 1.25Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | N5 | sing | 1.46Å | 1.48Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.25Å | |
| C35 | O13 | sing | 1.34Å | 1.27Å | |
| C36 | N6 | sing | 1.47Å | 1.50Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| O13 | H46 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C19 | N4 | sing | 1.35Å | 1.31Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.7° | 120.0° |
| O1 | C1 | N1 | 130.3° | 120.0° |
| C1 | O2 | C2 | 117.3° | 117.0° |
| O2 | C1 | N1 | 94.9° | 120.0° |
| O2 | C2 | C3 | 114.5° | 109.4° |
| O2 | C2 | H1 | 108.2° | 109.5° |
| O2 | C2 | H2 | 108.2° | 109.5° |
| C3 | C2 | H1 | 108.2° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | C4 | 117.0° | 120.0° |
| C2 | C3 | C8 | 123.6° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H3 | 119.7° | 120.1° |
| C3 | C8 | C7 | 120.0° | 120.0° |
| C3 | C8 | H7 | 120.0° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H6 | 120.0° | 120.1° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| C9 | N1 | H8 | 118.6° | 120.0° |
| N1 | C9 | C10 | 112.9° | 109.5° |
| N1 | C9 | C11 | 110.3° | 109.5° |
| N1 | C9 | H9 | 108.7° | 109.5° |
| C9 | N1 | C1 | 122.8° | 120.0° |
| H8 | N1 | C1 | 118.6° | 120.0° |
| C10 | C9 | C11 | 109.1° | 109.5° |
| C10 | C9 | H9 | 107.9° | 109.5° |
| C9 | C10 | O3 | 121.0° | 120.0° |
| C9 | C10 | N2 | 115.8° | 120.0° |
| C11 | C9 | H9 | 107.8° | 109.4° |
| C9 | C11 | C12 | 112.6° | 109.5° |
| C9 | C11 | H10 | 108.7° | 109.4° |
| C9 | C11 | H11 | 108.7° | 109.5° |
| O3 | C10 | N2 | 123.3° | 120.0° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | O4 | 118.0° | 120.0° |
| C11 | C12 | O5 | 118.8° | 120.0° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| O4 | C12 | O5 | 123.2° | 120.0° |
| C12 | O5 | H12 | 109.5° | 117.0° |
| C13 | N2 | H13 | 118.7° | 120.0° |
| N2 | C13 | C14 | 107.3° | 109.5° |
| N2 | C13 | C15 | 110.5° | 109.4° |
| N2 | C13 | H14 | 110.4° | 109.5° |
| C13 | N2 | C10 | 122.6° | 120.0° |
| H13 | N2 | C10 | 118.7° | 120.0° |
| C14 | C13 | C15 | 109.8° | 109.5° |
| C14 | C13 | H14 | 109.5° | 109.5° |
| C13 | C14 | O6 | 120.3° | 120.0° |
| C13 | C14 | N3 | 117.0° | 120.0° |
| C15 | C13 | H14 | 109.4° | 109.5° |
| C13 | C15 | C16 | 114.4° | 109.5° |
| C13 | C15 | H15 | 108.2° | 109.5° |
| C13 | C15 | H16 | 108.2° | 109.4° |
| O6 | C14 | N3 | 122.7° | 120.0° |
| C16 | C15 | H15 | 108.2° | 109.5° |
| C16 | C15 | H16 | 108.2° | 109.5° |
| C15 | C16 | C17 | 112.9° | 109.4° |
| C15 | C16 | H17 | 108.6° | 109.5° |
| C15 | C16 | H18 | 108.6° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| C17 | C16 | H17 | 108.6° | 109.5° |
| C17 | C16 | H18 | 108.6° | 109.5° |
| C16 | C17 | O7 | 118.9° | 120.0° |
| C16 | C17 | O8 | 118.6° | 120.0° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| O7 | C17 | O8 | 122.5° | 120.0° |
| C17 | O8 | H19 | 109.5° | 117.0° |
| C18 | N3 | H20 | 119.6° | 120.0° |
| N3 | C18 | C19 | 111.4° | 109.5° |
| N3 | C18 | C20 | 111.8° | 109.5° |
| N3 | C18 | H21 | 109.0° | 109.5° |
| C18 | N3 | C14 | 120.7° | 120.0° |
| H20 | N3 | C14 | 119.6° | 120.0° |
| C19 | C18 | C20 | 108.4° | 109.5° |
| C19 | C18 | H21 | 108.2° | 109.4° |
| C18 | C19 | O9 | 120.9° | 120.0° |
| C18 | C19 | N4 | 122.4° | 120.0° |
| C20 | C18 | H21 | 107.9° | 109.5° |
| C18 | C20 | C21 | 109.9° | 109.5° |
| C18 | C20 | C22 | 110.1° | 109.5° |
| C18 | C20 | H22 | 108.5° | 109.5° |
| O9 | C19 | N4 | 108.7° | 120.0° |
| C21 | C20 | C22 | 110.7° | 109.5° |
| C21 | C20 | H22 | 108.8° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.5° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C22 | C20 | H22 | 108.8° | 109.4° |
| C20 | C22 | H26 | 109.5° | 109.5° |
| C20 | C22 | H27 | 109.5° | 109.4° |
| C20 | C22 | H28 | 109.5° | 109.4° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H25 | 109.4° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.4° |
| H26 | C22 | H27 | 109.4° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.4° | 109.4° |
| C24 | C23 | C28 | 118.3° | 120.0° |
| C24 | C23 | C29 | 114.7° | 120.0° |
| C23 | C24 | C25 | 121.9° | 120.0° |
| C23 | C24 | H29 | 119.0° | 120.0° |
| C28 | C23 | C29 | 127.0° | 120.0° |
| C23 | C28 | C27 | 118.6° | 120.0° |
| C23 | C28 | H34 | 120.7° | 120.0° |
| C23 | C29 | N6 | 103.4° | 109.5° |
| C23 | C29 | H35 | 111.0° | 109.5° |
| C23 | C29 | H36 | 110.9° | 109.5° |
| C25 | C24 | H29 | 119.1° | 120.0° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C24 | C25 | H31 | 120.1° | 120.0° |
| N5 | N4 | H30 | 106.7° | 120.0° |
| N4 | N5 | C32 | 125.0° | 120.0° |
| N4 | N5 | C34 | 115.3° | 120.0° |
| N5 | N4 | C19 | 146.5° | 120.0° |
| H30 | N4 | C19 | 106.7° | 120.0° |
| C26 | C25 | H31 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C25 | C26 | H32 | 119.6° | 120.0° |
| C27 | C26 | H32 | 119.6° | 120.0° |
| C26 | C27 | C28 | 120.8° | 120.0° |
| C26 | C27 | H33 | 119.6° | 120.0° |
| C28 | C27 | H33 | 119.6° | 120.0° |
| C27 | C28 | H34 | 120.7° | 120.0° |
| N6 | C29 | H35 | 111.0° | 109.4° |
| N6 | C29 | H36 | 111.0° | 109.5° |
| C29 | N6 | C33 | 117.6° | 120.0° |
| C29 | N6 | C36 | 117.6° | 120.0° |
| H35 | C29 | H36 | 109.5° | 109.4° |
| C31 | C30 | C33 | 119.2° | 109.5° |
| C31 | C30 | H37 | 107.0° | 109.5° |
| C31 | C30 | H38 | 107.0° | 109.5° |
| C30 | C31 | C32 | 100.4° | 109.5° |
| C30 | C31 | H39 | 111.7° | 109.4° |
| C30 | C31 | H40 | 111.7° | 109.4° |
| C33 | C30 | H37 | 107.0° | 109.5° |
| C33 | C30 | H38 | 107.0° | 109.4° |
| C30 | C33 | N6 | 133.1° | 120.0° |
| C30 | C33 | O10 | 104.8° | 120.0° |
| H37 | C30 | H38 | 109.4° | 109.5° |
| C32 | C31 | H39 | 111.7° | 109.5° |
| C32 | C31 | H40 | 111.7° | 109.5° |
| C31 | C32 | N5 | 125.0° | 120.0° |
| C31 | C32 | O11 | 112.8° | 120.0° |
| H39 | C31 | H40 | 109.5° | 109.5° |
| N5 | C32 | O11 | 122.2° | 120.0° |
| C32 | N5 | C34 | 119.7° | 120.0° |
| N6 | C33 | O10 | 122.1° | 120.0° |
| C33 | N6 | C36 | 124.8° | 120.0° |
| C35 | C34 | N5 | 110.5° | 109.5° |
| C35 | C34 | H41 | 109.2° | 109.5° |
| C35 | C34 | H42 | 109.2° | 109.4° |
| C34 | C35 | O12 | 118.2° | 120.0° |
| C34 | C35 | O13 | 118.5° | 120.0° |
| N5 | C34 | H41 | 109.2° | 109.5° |
| N5 | C34 | H42 | 109.2° | 109.5° |
| H41 | C34 | H42 | 109.5° | 109.5° |
| O12 | C35 | O13 | 123.2° | 120.1° |
| C35 | O13 | H46 | 109.5° | 117.0° |
| N6 | C36 | H43 | 109.5° | 109.5° |
| N6 | C36 | H44 | 109.5° | 109.5° |
| N6 | C36 | H45 | 109.5° | 109.5° |
| H43 | C36 | H44 | 109.4° | 109.5° |
| H43 | C36 | H45 | 109.5° | 109.5° |
| H44 | C36 | H45 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 150.9° | 179.7° |
| O1 | C1 | O2 | C2 | 0.1° | 0.0° |
| O1 | C1 | N1 | C9 | 29.5° | 4.9° |
| O1 | C1 | N1 | H8 | 150.5° | 175.1° |
| C1 | O2 | C2 | C3 | 179.4° | 180.0° |
| C1 | O2 | C2 | H1 | 59.8° | 60.0° |
| C1 | O2 | C2 | H2 | 58.6° | 60.0° |
| O2 | C1 | N1 | C9 | 178.7° | 174.8° |
| O2 | C1 | N1 | H8 | 1.3° | 5.2° |
| O2 | C2 | C3 | H1 | 120.8° | 120.0° |
| O2 | C2 | C3 | H2 | 120.7° | 120.0° |
| O2 | C2 | H1 | H2 | 117.7° | 120.0° |
| O2 | C2 | C3 | C4 | 179.8° | 90.0° |
| O2 | C2 | C3 | C8 | 0.2° | 90.3° |
| C2 | O2 | C1 | N1 | 151.0° | 179.7° |
| C3 | C2 | H1 | H2 | 117.7° | 120.1° |
| C2 | C3 | C4 | C8 | 179.6° | 179.7° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 0.3° | 0.1° |
| C2 | C3 | C8 | C7 | 179.7° | 179.8° |
| C2 | C3 | C8 | H7 | 0.3° | 0.0° |
| H1 | C2 | C3 | C4 | 59.5° | 29.9° |
| H1 | C2 | C3 | C8 | 121.0° | 149.7° |
| H2 | C2 | C3 | C4 | 59.0° | 150.0° |
| H2 | C2 | C3 | C8 | 120.6° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H7 | 179.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C8 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C8 | C7 | C6 | 0.1° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.9° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| H3 | C4 | C5 | C6 | 179.9° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.9° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 123.0° | 120.0° |
| N1 | C9 | C10 | H9 | 120.2° | 120.1° |
| N1 | C9 | C11 | H9 | 118.5° | 120.0° |
| N1 | C9 | C10 | O3 | 41.3° | 0.0° |
| N1 | C9 | C11 | C12 | 68.0° | 64.1° |
| N1 | C9 | C11 | H10 | 52.5° | 56.0° |
| N1 | C9 | C11 | H11 | 171.6° | 175.9° |
| N1 | C9 | C10 | N2 | 138.7° | 180.0° |
| H8 | N1 | C9 | C10 | 57.2° | 94.1° |
| H8 | N1 | C9 | C11 | 65.1° | 25.9° |
| H8 | N1 | C9 | H9 | 176.9° | 145.8° |
| C10 | C9 | C11 | H9 | 116.9° | 119.9° |
| C9 | C10 | O3 | N2 | 180.0° | 180.0° |
| C10 | C9 | C11 | C12 | 167.5° | 175.9° |
| C10 | C9 | C11 | H10 | 72.1° | 64.0° |
| C10 | C9 | C11 | H11 | 47.0° | 55.9° |
| C9 | C10 | N2 | C13 | 179.1° | 180.0° |
| C9 | C10 | N2 | H13 | 0.8° | 0.0° |
| C10 | C9 | N1 | C1 | 122.8° | 85.8° |
| C11 | C9 | C10 | O3 | 81.7° | 120.0° |
| C9 | C11 | C12 | H10 | 120.5° | 120.0° |
| C9 | C11 | C12 | H11 | 120.5° | 120.0° |
| C9 | C11 | H10 | H11 | 118.6° | 120.0° |
| C9 | C11 | C12 | O4 | 46.2° | 5.8° |
| C9 | C11 | C12 | O5 | 134.4° | 174.2° |
| C11 | C9 | N1 | C1 | 114.9° | 154.1° |
| C11 | C9 | C10 | N2 | 98.3° | 60.0° |
| H9 | C9 | C10 | O3 | 161.5° | 120.1° |
| H9 | C9 | C11 | C12 | 50.6° | 56.0° |
| H9 | C9 | C11 | H10 | 171.1° | 176.0° |
| H9 | C9 | C11 | H11 | 69.9° | 64.0° |
| H9 | C9 | N1 | C1 | 3.1° | 34.2° |
| H9 | C9 | C10 | N2 | 18.5° | 59.9° |
| O3 | C10 | N2 | C13 | 0.9° | 0.0° |
| O3 | C10 | N2 | H13 | 179.1° | 180.0° |
| C12 | C11 | H10 | H11 | 118.6° | 120.0° |
| C11 | C12 | O4 | O5 | 179.3° | 180.0° |
| C11 | C12 | O5 | H12 | 179.3° | 180.0° |
| H10 | C11 | C12 | O4 | 166.7° | 125.8° |
| H10 | C11 | C12 | O5 | 14.0° | 54.2° |
| H11 | C11 | C12 | O4 | 74.2° | 114.2° |
| H11 | C11 | C12 | O5 | 105.1° | 65.8° |
| O4 | C12 | O5 | H12 | 0.0° | 0.0° |
| C13 | N2 | H13 | C10 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 120.1° | 120.0° |
| N2 | C13 | C14 | H14 | 119.8° | 120.0° |
| N2 | C13 | C15 | H14 | 121.8° | 120.0° |
| N2 | C13 | C14 | O6 | 24.5° | 0.1° |
| N2 | C13 | C15 | C16 | 49.6° | 65.0° |
| N2 | C13 | C15 | H15 | 71.2° | 55.0° |
| N2 | C13 | C15 | H16 | 170.3° | 175.0° |
| N2 | C13 | C14 | N3 | 155.1° | 180.0° |
| H13 | N2 | C13 | C14 | 46.9° | 24.9° |
| H13 | N2 | C13 | C15 | 72.8° | 95.0° |
| H13 | N2 | C13 | H14 | 166.1° | 145.0° |
| C14 | C13 | C15 | H14 | 120.1° | 120.1° |
| C13 | C14 | O6 | N3 | 179.6° | 179.9° |
| C14 | C13 | C15 | C16 | 167.7° | 175.0° |
| C14 | C13 | C15 | H15 | 47.0° | 64.9° |
| C14 | C13 | C15 | H16 | 71.6° | 55.0° |
| C13 | C14 | N3 | C18 | 179.7° | 180.0° |
| C13 | C14 | N3 | H20 | 0.3° | 0.0° |
| C14 | C13 | N2 | C10 | 133.1° | 155.0° |
| C15 | C13 | C14 | O6 | 95.6° | 120.0° |
| C13 | C15 | C16 | H15 | 120.7° | 120.1° |
| C13 | C15 | C16 | H16 | 120.7° | 120.0° |
| C13 | C15 | H15 | H16 | 117.8° | 120.0° |
| C13 | C15 | C16 | C17 | 175.7° | 180.0° |
| C13 | C15 | C16 | H17 | 55.1° | 60.0° |
| C13 | C15 | C16 | H18 | 63.8° | 60.0° |
| C15 | C13 | N2 | C10 | 107.3° | 85.0° |
| C15 | C13 | C14 | N3 | 84.8° | 60.0° |
| H14 | C13 | C14 | O6 | 144.3° | 120.0° |
| H14 | C13 | C15 | C16 | 72.2° | 54.9° |
| H14 | C13 | C15 | H15 | 167.1° | 175.0° |
| H14 | C13 | C15 | H16 | 48.5° | 65.1° |
| H14 | C13 | N2 | C10 | 13.9° | 35.0° |
| H14 | C13 | C14 | N3 | 35.3° | 60.0° |
| O6 | C14 | N3 | C18 | 0.7° | 0.0° |
| O6 | C14 | N3 | H20 | 179.3° | 179.9° |
| C16 | C15 | H15 | H16 | 117.7° | 120.0° |
| C15 | C16 | C17 | H17 | 120.5° | 120.0° |
| C15 | C16 | C17 | H18 | 120.5° | 120.0° |
| C15 | C16 | H17 | H18 | 118.4° | 120.0° |
| C15 | C16 | C17 | O7 | 47.6° | 0.1° |
| C15 | C16 | C17 | O8 | 132.8° | 180.0° |
| H15 | C15 | C16 | C17 | 63.6° | 59.9° |
| H15 | C15 | C16 | H17 | 175.9° | 179.9° |
| H15 | C15 | C16 | H18 | 56.9° | 60.0° |
| H16 | C15 | C16 | C17 | 55.0° | 60.0° |
| H16 | C15 | C16 | H17 | 65.6° | 59.9° |
| H16 | C15 | C16 | H18 | 175.5° | 180.0° |
| C17 | C16 | H17 | H18 | 118.5° | 120.0° |
| C16 | C17 | O7 | O8 | 179.6° | 179.9° |
| C16 | C17 | O8 | H19 | 179.6° | 179.9° |
| H17 | C16 | C17 | O7 | 168.1° | 119.9° |
| H17 | C16 | C17 | O8 | 12.3° | 60.0° |
| H18 | C16 | C17 | O7 | 72.9° | 120.1° |
| H18 | C16 | C17 | O8 | 106.7° | 60.0° |
| O7 | C17 | O8 | H19 | 0.0° | 0.0° |
| C18 | N3 | H20 | C14 | 180.0° | 180.0° |
| N3 | C18 | C19 | C20 | 123.4° | 120.0° |
| N3 | C18 | C19 | H21 | 119.8° | 120.0° |
| N3 | C18 | C20 | H21 | 119.8° | 120.0° |
| N3 | C18 | C19 | O9 | 9.1° | 18.2° |
| N3 | C18 | C20 | C21 | 61.9° | 64.8° |
| N3 | C18 | C20 | C22 | 60.3° | 55.2° |
| N3 | C18 | C20 | H22 | 179.3° | 175.2° |
| N3 | C18 | C19 | N4 | 136.5° | 161.7° |
| H20 | N3 | C18 | C19 | 83.5° | 25.0° |
| H20 | N3 | C18 | C20 | 38.0° | 95.0° |
| H20 | N3 | C18 | H21 | 157.2° | 145.0° |
| C19 | C18 | C20 | H21 | 117.0° | 120.0° |
| C18 | C19 | O9 | N4 | 149.7° | 180.0° |
| C19 | C18 | C20 | C21 | 174.9° | 175.2° |
| C19 | C18 | C20 | C22 | 62.9° | 64.8° |
| C19 | C18 | C20 | H22 | 56.1° | 55.2° |
| C18 | C19 | N4 | N5 | 157.6° | 175.1° |
| C18 | C19 | N4 | H30 | 22.4° | 4.9° |
| C19 | C18 | N3 | C14 | 96.5° | 155.0° |
| C20 | C18 | C19 | O9 | 114.4° | 101.8° |
| C18 | C20 | C21 | C22 | 121.8° | 120.0° |
| C18 | C20 | C21 | H22 | 118.7° | 120.0° |
| C18 | C20 | C22 | H22 | 118.7° | 120.0° |
| C18 | C20 | C21 | H23 | 180.0° | 67.8° |
| C18 | C20 | C21 | H24 | 60.0° | 172.1° |
| C18 | C20 | C21 | H25 | 60.0° | 52.2° |
| C18 | C20 | C22 | H26 | 180.0° | 60.0° |
| C18 | C20 | C22 | H27 | 60.0° | 179.9° |
| C18 | C20 | C22 | H28 | 60.0° | 60.1° |
| C20 | C18 | C19 | N4 | 100.1° | 78.2° |
| C20 | C18 | N3 | C14 | 142.0° | 85.0° |
| H21 | C18 | C19 | O9 | 128.8° | 138.2° |
| H21 | C18 | C20 | C21 | 57.9° | 55.2° |
| H21 | C18 | C20 | C22 | 179.8° | 175.3° |
| H21 | C18 | C20 | H22 | 60.9° | 64.8° |
| H21 | C18 | C19 | N4 | 16.7° | 41.8° |
| H21 | C18 | N3 | C14 | 22.8° | 35.0° |
| O9 | C19 | N4 | N5 | 53.3° | 4.9° |
| O9 | C19 | N4 | H30 | 126.8° | 175.2° |
| C21 | C20 | C22 | H22 | 119.5° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.1° |
| C20 | C21 | H23 | H25 | 120.0° | 120.0° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C21 | C20 | C22 | H26 | 58.3° | 180.0° |
| C21 | C20 | C22 | H27 | 61.7° | 59.9° |
| C21 | C20 | C22 | H28 | 178.3° | 60.0° |
| C22 | C20 | C21 | H23 | 58.1° | 52.2° |
| C22 | C20 | C21 | H24 | 178.2° | 67.9° |
| C22 | C20 | C21 | H25 | 61.9° | 172.2° |
| 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 | 61.4° | 172.2° |
| H22 | C20 | C21 | H24 | 58.7° | 52.1° |
| H22 | C20 | C21 | H25 | 178.6° | 67.9° |
| H22 | C20 | C22 | H26 | 61.3° | 60.0° |
| H22 | C20 | C22 | H27 | 178.7° | 60.1° |
| H22 | C20 | C22 | H28 | 58.7° | 180.0° |
| H23 | C21 | H24 | H25 | 120.0° | 120.0° |
| H26 | C22 | H27 | H28 | 120.0° | 120.0° |
| C24 | C23 | C28 | C29 | 179.8° | 179.8° |
| C23 | C24 | C25 | H29 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H31 | 180.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.0° | 0.1° |
| C24 | C23 | C28 | H34 | 179.9° | 180.0° |
| C24 | C23 | C29 | N6 | 98.0° | 90.0° |
| C24 | C23 | C29 | H35 | 21.1° | 150.0° |
| C24 | C23 | C29 | H36 | 143.0° | 30.1° |
| C28 | C23 | C24 | C25 | 0.0° | 0.1° |
| C28 | C23 | C24 | H29 | 180.0° | 179.9° |
| C23 | C28 | C27 | C26 | 0.1° | 0.1° |
| C23 | C28 | C27 | H34 | 180.0° | 179.9° |
| C23 | C28 | C27 | H33 | 180.0° | 179.9° |
| C28 | C23 | C29 | N6 | 81.9° | 90.2° |
| C28 | C23 | C29 | H35 | 159.1° | 29.8° |
| C28 | C23 | C29 | H36 | 37.2° | 149.7° |
| C29 | C23 | C24 | C25 | 179.8° | 179.8° |
| C29 | C23 | C24 | H29 | 0.2° | 0.2° |
| C29 | C23 | C28 | C27 | 179.8° | 179.7° |
| C29 | C23 | C28 | H34 | 0.2° | 0.2° |
| C23 | C29 | N6 | H35 | 119.1° | 120.0° |
| C23 | C29 | N6 | H36 | 119.0° | 120.1° |
| C23 | C29 | H35 | H36 | 122.8° | 120.0° |
| C23 | C29 | N6 | C33 | 90.5° | 90.0° |
| C23 | C29 | N6 | C36 | 89.5° | 90.0° |
| C24 | C25 | C26 | H31 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H32 | 179.9° | 180.0° |
| H29 | C24 | C25 | C26 | 180.0° | 180.0° |
| H29 | C24 | C25 | H31 | 0.0° | 0.0° |
| N5 | N4 | H30 | C19 | 180.0° | 180.0° |
| N4 | N5 | C32 | C31 | 0.0° | 0.0° |
| N4 | N5 | C32 | C34 | 179.8° | 180.0° |
| N4 | N5 | C32 | O11 | 179.9° | 180.0° |
| N4 | N5 | C34 | C35 | 66.3° | 95.0° |
| N4 | N5 | C34 | H41 | 173.5° | 25.0° |
| N4 | N5 | C34 | H42 | 53.8° | 145.0° |
| H30 | N4 | N5 | C32 | 133.9° | 75.0° |
| H30 | N4 | N5 | C34 | 45.9° | 105.0° |
| C25 | C26 | C27 | H32 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C25 | C26 | C27 | H33 | 179.9° | 180.0° |
| H31 | C25 | C26 | C27 | 179.9° | 180.0° |
| H31 | C25 | C26 | H32 | 0.1° | 0.1° |
| C26 | C27 | C28 | H33 | 180.0° | 180.0° |
| C26 | C27 | C28 | H34 | 180.0° | 180.0° |
| H32 | C26 | C27 | C28 | 179.9° | 179.9° |
| H32 | C26 | C27 | H33 | 0.1° | 0.1° |
| H33 | C27 | C28 | H34 | 0.0° | 0.0° |
| N6 | C29 | H35 | H36 | 122.8° | 120.0° |
| C29 | N6 | C33 | C30 | 179.9° | 180.0° |
| C29 | N6 | C33 | C36 | 180.0° | 180.0° |
| C29 | N6 | C33 | O10 | 0.1° | 0.0° |
| C29 | N6 | C36 | H43 | 180.0° | 90.0° |
| C29 | N6 | C36 | H44 | 60.0° | 150.0° |
| C29 | N6 | C36 | H45 | 60.0° | 30.1° |
| H35 | C29 | N6 | C33 | 150.4° | 30.0° |
| H35 | C29 | N6 | C36 | 29.5° | 150.0° |
| H36 | C29 | N6 | C33 | 28.5° | 150.0° |
| H36 | C29 | N6 | C36 | 151.5° | 30.1° |
| C31 | C30 | C33 | H37 | 121.4° | 120.1° |
| C31 | C30 | C33 | H38 | 121.4° | 120.0° |
| C31 | C30 | H37 | H38 | 115.6° | 120.0° |
| C30 | C31 | C32 | H39 | 118.5° | 120.0° |
| C30 | C31 | C32 | H40 | 118.5° | 120.0° |
| C30 | C31 | H39 | H40 | 124.2° | 119.9° |
| C30 | C31 | C32 | N5 | 77.3° | 180.0° |
| C30 | C31 | C32 | O11 | 102.8° | 0.0° |
| C31 | C30 | C33 | N6 | 59.3° | 180.0° |
| C31 | C30 | C33 | O10 | 120.9° | 0.0° |
| C33 | C30 | H37 | H38 | 115.6° | 120.0° |
| C33 | C30 | C31 | C32 | 149.8° | 180.0° |
| C33 | C30 | C31 | H39 | 91.6° | 60.0° |
| C33 | C30 | C31 | H40 | 31.3° | 59.9° |
| C30 | C33 | N6 | O10 | 179.8° | 180.0° |
| C30 | C33 | N6 | C36 | 0.1° | 0.0° |
| H37 | C30 | C31 | C32 | 88.8° | 60.0° |
| H37 | C30 | C31 | H39 | 29.8° | 60.0° |
| H37 | C30 | C31 | H40 | 152.7° | 180.0° |
| H37 | C30 | C33 | N6 | 179.4° | 60.0° |
| H37 | C30 | C33 | O10 | 0.5° | 120.1° |
| H38 | C30 | C31 | C32 | 28.5° | 60.0° |
| H38 | C30 | C31 | H39 | 147.0° | 180.0° |
| H38 | C30 | C31 | H40 | 90.1° | 60.0° |
| H38 | C30 | C33 | N6 | 62.1° | 60.0° |
| H38 | C30 | C33 | O10 | 117.7° | 120.0° |
| C32 | C31 | H39 | H40 | 124.2° | 120.1° |
| C31 | C32 | N5 | O11 | 179.9° | 180.0° |
| C31 | C32 | N5 | C34 | 179.8° | 180.0° |
| H39 | C31 | C32 | N5 | 41.2° | 60.0° |
| H39 | C31 | C32 | O11 | 138.7° | 120.0° |
| H40 | C31 | C32 | N5 | 164.2° | 60.0° |
| H40 | C31 | C32 | O11 | 15.7° | 120.0° |
| C32 | N5 | C34 | C35 | 113.9° | 85.0° |
| C32 | N5 | C34 | H41 | 6.3° | 155.0° |
| C32 | N5 | C34 | H42 | 125.9° | 34.9° |
| C32 | N5 | N4 | C19 | 46.1° | 105.0° |
| O11 | C32 | N5 | C34 | 0.1° | 0.0° |
| C33 | N6 | C36 | H43 | 0.1° | 90.0° |
| C33 | N6 | C36 | H44 | 120.1° | 30.0° |
| C33 | N6 | C36 | H45 | 120.0° | 149.9° |
| O10 | C33 | N6 | C36 | 179.9° | 180.0° |
| C35 | C34 | N5 | H41 | 120.1° | 120.0° |
| C35 | C34 | N5 | H42 | 120.2° | 120.0° |
| C35 | C34 | H41 | H42 | 119.6° | 119.9° |
| C34 | C35 | O12 | O13 | 179.8° | 180.0° |
| C34 | C35 | O13 | H46 | 179.8° | 179.9° |
| N5 | C34 | H41 | H42 | 119.5° | 120.1° |
| N5 | C34 | C35 | O12 | 159.1° | 0.0° |
| N5 | C34 | C35 | O13 | 21.1° | 180.0° |
| C34 | N5 | N4 | C19 | 134.1° | 75.0° |
| H41 | C34 | C35 | O12 | 80.7° | 120.0° |
| H41 | C34 | C35 | O13 | 99.1° | 60.0° |
| H42 | C34 | C35 | O12 | 39.0° | 120.0° |
| H42 | C34 | C35 | O13 | 141.2° | 60.0° |
| O12 | C35 | O13 | H46 | 0.0° | 0.1° |
| N6 | C36 | H43 | H44 | 120.0° | 120.1° |
| N6 | C36 | H43 | H45 | 120.0° | 120.0° |
| N6 | C36 | H44 | H45 | 120.0° | 120.0° |
| H43 | C36 | H44 | H45 | 120.0° | 120.0° |
