PRD_000672
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.45Å | 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 | 1.47Å | 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 | 1.46Å | 1.45Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| 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 | 1.53Å | |
| 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 | 1.46Å | 1.45Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | O9 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| 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 | 1.44Å | Aromatic |
| C23 | C28 | doub | 1.38Å | 1.45Å | Aromatic |
| C23 | C29 | sing | 1.51Å | 1.54Å | |
| C24 | C25 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| N4 | N5 | sing | 1.40Å | 1.45Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.38Å | 1.45Å | Aromatic |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.45Å | Aromatic |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | N6 | sing | 1.47Å | 1.48Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | C33 | sing | 1.51Å | 1.50Å | |
| C30 | O14 | sing | 1.43Å | 1.43Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | N5 | sing | 1.35Å | 1.37Å | |
| C32 | O11 | doub | 1.21Å | 1.23Å | |
| C33 | N6 | sing | 1.35Å | 1.38Å | |
| C33 | O10 | doub | 1.21Å | 1.24Å | |
| C34 | C35 | sing | 1.51Å | 1.48Å | |
| C34 | N5 | sing | 1.47Å | 1.48Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.25Å | |
| C35 | O13 | sing | 1.34Å | 1.26Å | |
| N6 | H42 | sing | 0.97Å | 1.00Å | |
| O13 | H43 | sing | 0.97Å | 0.95Å | |
| O14 | H44 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| 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 | 127.0° | 120.0° |
| O1 | C1 | N1 | 135.9° | 120.0° |
| C1 | O2 | C2 | 117.6° | 117.0° |
| O2 | C1 | N1 | 97.0° | 120.0° |
| O2 | C2 | C3 | 113.5° | 109.5° |
| O2 | C2 | H1 | 108.5° | 109.5° |
| O2 | C2 | H2 | 108.5° | 109.5° |
| C3 | C2 | H1 | 108.5° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | C4 | 123.3° | 120.0° |
| C2 | C3 | C8 | 117.6° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C4 | C3 | C8 | 119.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C3 | C8 | C7 | 120.5° | 120.0° |
| C3 | C8 | H7 | 119.7° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.1° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H6 | 119.9° | 120.0° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C9 | N1 | H8 | 118.7° | 120.0° |
| N1 | C9 | C10 | 112.2° | 109.5° |
| N1 | C9 | C11 | 110.2° | 109.5° |
| N1 | C9 | H9 | 108.9° | 109.5° |
| C9 | N1 | C1 | 122.6° | 120.0° |
| H8 | N1 | C1 | 118.7° | 120.1° |
| C10 | C9 | C11 | 109.4° | 109.5° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C9 | C10 | O3 | 121.1° | 120.0° |
| C9 | C10 | N2 | 115.6° | 120.0° |
| C11 | C9 | H9 | 107.9° | 109.4° |
| C9 | C11 | C12 | 112.4° | 109.5° |
| C9 | C11 | H10 | 108.7° | 109.4° |
| C9 | C11 | H11 | 108.7° | 109.5° |
| O3 | C10 | N2 | 123.2° | 120.0° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | O4 | 117.7° | 120.0° |
| C11 | C12 | O5 | 118.9° | 120.0° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| O4 | C12 | O5 | 123.4° | 120.0° |
| C12 | O5 | H12 | 109.5° | 117.0° |
| C13 | N2 | H13 | 119.1° | 120.0° |
| N2 | C13 | C14 | 106.1° | 109.4° |
| N2 | C13 | C15 | 110.7° | 109.5° |
| N2 | C13 | H14 | 110.7° | 109.5° |
| C13 | N2 | C10 | 121.9° | 120.0° |
| H13 | N2 | C10 | 119.0° | 120.0° |
| C14 | C13 | C15 | 110.2° | 109.5° |
| C14 | C13 | H14 | 109.6° | 109.5° |
| C13 | C14 | O6 | 120.3° | 120.0° |
| C13 | C14 | N3 | 117.1° | 120.0° |
| C15 | C13 | H14 | 109.5° | 109.5° |
| C13 | C15 | C16 | 113.8° | 109.5° |
| C13 | C15 | H15 | 108.4° | 109.5° |
| C13 | C15 | H16 | 108.4° | 109.5° |
| O6 | C14 | N3 | 122.6° | 120.0° |
| C16 | C15 | H15 | 108.4° | 109.5° |
| C16 | C15 | H16 | 108.4° | 109.5° |
| C15 | C16 | C17 | 113.2° | 109.5° |
| C15 | C16 | H17 | 108.5° | 109.4° |
| C15 | C16 | H18 | 108.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| C17 | C16 | H17 | 108.5° | 109.4° |
| C17 | C16 | H18 | 108.5° | 109.5° |
| C16 | C17 | O7 | 119.1° | 120.0° |
| C16 | C17 | O8 | 118.2° | 120.0° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| O7 | C17 | O8 | 122.6° | 120.0° |
| C17 | O8 | H19 | 109.5° | 117.0° |
| C18 | N3 | H20 | 120.1° | 120.0° |
| N3 | C18 | C19 | 112.4° | 109.5° |
| N3 | C18 | C20 | 111.8° | 109.5° |
| N3 | C18 | H21 | 108.8° | 109.5° |
| C18 | N3 | C14 | 119.9° | 120.0° |
| H20 | N3 | C14 | 120.0° | 120.0° |
| C19 | C18 | C20 | 108.3° | 109.5° |
| C19 | C18 | H21 | 107.9° | 109.5° |
| C18 | C19 | O9 | 121.2° | 120.0° |
| C18 | C19 | N4 | 121.8° | 120.0° |
| C20 | C18 | H21 | 107.5° | 109.4° |
| C18 | C20 | C21 | 110.0° | 109.5° |
| C18 | C20 | C22 | 110.2° | 109.5° |
| C18 | C20 | H22 | 108.4° | 109.5° |
| O9 | C19 | N4 | 117.0° | 120.0° |
| C21 | C20 | C22 | 110.6° | 109.5° |
| C21 | C20 | H22 | 108.8° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.4° |
| C20 | C21 | H24 | 109.5° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.4° |
| C22 | C20 | H22 | 108.8° | 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 | 109.4° | 109.5° |
| H23 | C21 | H25 | 109.5° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.4° | 109.5° |
| C24 | C23 | C28 | 119.5° | 120.0° |
| C24 | C23 | C29 | 120.4° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H29 | 120.0° | 120.0° |
| C28 | C23 | C29 | 120.1° | 120.1° |
| C23 | C28 | C27 | 120.5° | 120.0° |
| C23 | C28 | H34 | 119.8° | 119.9° |
| C23 | C29 | N6 | 113.1° | 109.5° |
| C23 | C29 | H35 | 108.5° | 109.5° |
| C23 | C29 | H36 | 108.6° | 109.5° |
| C25 | C24 | H29 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C24 | C25 | H31 | 119.9° | 120.0° |
| N5 | N4 | H30 | 107.4° | 120.0° |
| N4 | N5 | C32 | 119.8° | 120.0° |
| N4 | N5 | C34 | 121.8° | 120.0° |
| N5 | N4 | C19 | 145.2° | 120.0° |
| H30 | N4 | C19 | 107.4° | 120.0° |
| C26 | C25 | H31 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H32 | 120.1° | 120.0° |
| C27 | C26 | H32 | 120.1° | 119.9° |
| C26 | C27 | C28 | 119.9° | 119.9° |
| C26 | C27 | H33 | 120.1° | 120.1° |
| C28 | C27 | H33 | 120.1° | 120.0° |
| C27 | C28 | H34 | 119.8° | 120.0° |
| N6 | C29 | H35 | 108.6° | 109.4° |
| N6 | C29 | H36 | 108.5° | 109.5° |
| C29 | N6 | C33 | 122.8° | 120.0° |
| C29 | N6 | H42 | 118.6° | 120.0° |
| H35 | C29 | H36 | 109.5° | 109.5° |
| C31 | C30 | C33 | 108.0° | 109.5° |
| C31 | C30 | O14 | 109.5° | 109.5° |
| C31 | C30 | H37 | 109.5° | 109.5° |
| C30 | C31 | C32 | 117.1° | 109.5° |
| C30 | C31 | H38 | 107.5° | 109.5° |
| C30 | C31 | H39 | 107.6° | 109.4° |
| C33 | C30 | O14 | 108.7° | 109.5° |
| C33 | C30 | H37 | 110.0° | 109.5° |
| C30 | C33 | N6 | 115.4° | 120.0° |
| C30 | C33 | O10 | 120.4° | 120.0° |
| O14 | C30 | H37 | 111.0° | 109.5° |
| C30 | O14 | H44 | 109.5° | 113.9° |
| C32 | C31 | H38 | 107.5° | 109.5° |
| C32 | C31 | H39 | 107.5° | 109.5° |
| C31 | C32 | N5 | 120.1° | 120.0° |
| C31 | C32 | O11 | 117.3° | 120.0° |
| H38 | C31 | H39 | 109.5° | 109.4° |
| N5 | C32 | O11 | 122.6° | 119.9° |
| C32 | N5 | C34 | 118.4° | 120.0° |
| N6 | C33 | O10 | 124.1° | 120.0° |
| C33 | N6 | H42 | 118.6° | 120.0° |
| C35 | C34 | N5 | 117.1° | 109.5° |
| C35 | C34 | H40 | 107.5° | 109.5° |
| C35 | C34 | H41 | 107.5° | 109.5° |
| C34 | C35 | O12 | 118.8° | 120.0° |
| C34 | C35 | O13 | 116.7° | 120.0° |
| N5 | C34 | H40 | 107.5° | 109.4° |
| N5 | C34 | H41 | 107.5° | 109.4° |
| H40 | C34 | H41 | 109.5° | 109.5° |
| O12 | C35 | O13 | 124.5° | 120.0° |
| C35 | O13 | H43 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 178.9° | 179.7° |
| O1 | C1 | O2 | C2 | 0.8° | 0.0° |
| O1 | C1 | N1 | C9 | 0.5° | 4.9° |
| O1 | C1 | N1 | H8 | 179.4° | 175.1° |
| C1 | O2 | C2 | C3 | 174.9° | 180.0° |
| C1 | O2 | C2 | H1 | 64.5° | 60.0° |
| C1 | O2 | C2 | H2 | 54.3° | 60.0° |
| O2 | C1 | N1 | C9 | 179.3° | 174.8° |
| O2 | C1 | N1 | H8 | 0.7° | 5.1° |
| O2 | C2 | C3 | H1 | 120.6° | 120.0° |
| O2 | C2 | C3 | H2 | 120.6° | 120.0° |
| O2 | C2 | H1 | H2 | 118.2° | 120.0° |
| O2 | C2 | C3 | C4 | 0.4° | 90.0° |
| O2 | C2 | C3 | C8 | 179.5° | 90.3° |
| C2 | O2 | C1 | N1 | 178.1° | 179.7° |
| C3 | C2 | H1 | H2 | 118.2° | 120.0° |
| C2 | C3 | C4 | C8 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 0.1° | 0.0° |
| C2 | C3 | C8 | C7 | 179.8° | 179.8° |
| C2 | C3 | C8 | H7 | 0.2° | 0.0° |
| H1 | C2 | C3 | C4 | 120.2° | 30.0° |
| H1 | C2 | C3 | C8 | 59.9° | 149.7° |
| H2 | C2 | C3 | C4 | 121.0° | 149.9° |
| H2 | C2 | C3 | C8 | 58.9° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.0° | 0.5° |
| C4 | C3 | C8 | H7 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 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° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| H3 | C4 | C5 | C6 | 179.8° | 180.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 179.9° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.9° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 122.7° | 120.0° |
| N1 | C9 | C10 | H9 | 120.0° | 120.1° |
| N1 | C9 | C11 | H9 | 118.8° | 120.0° |
| N1 | C9 | C10 | O3 | 41.4° | 0.1° |
| N1 | C9 | C11 | C12 | 68.9° | 64.0° |
| N1 | C9 | C11 | H10 | 51.5° | 56.0° |
| N1 | C9 | C11 | H11 | 170.7° | 175.9° |
| N1 | C9 | C10 | N2 | 138.0° | 180.0° |
| H8 | N1 | C9 | C10 | 74.9° | 94.1° |
| H8 | N1 | C9 | C11 | 47.3° | 25.9° |
| H8 | N1 | C9 | H9 | 165.6° | 145.9° |
| C10 | C9 | C11 | H9 | 117.3° | 120.0° |
| C9 | C10 | O3 | N2 | 179.3° | 179.9° |
| C10 | C9 | C11 | C12 | 167.2° | 176.0° |
| C10 | C9 | C11 | H10 | 72.3° | 64.0° |
| C10 | C9 | C11 | H11 | 46.8° | 55.9° |
| C9 | C10 | N2 | C13 | 178.9° | 180.0° |
| C9 | C10 | N2 | H13 | 1.1° | 0.0° |
| C10 | C9 | N1 | C1 | 105.1° | 85.8° |
| C11 | C9 | C10 | O3 | 81.3° | 120.1° |
| C9 | C11 | C12 | H10 | 120.4° | 120.0° |
| C9 | C11 | C12 | H11 | 120.4° | 120.0° |
| C9 | C11 | H10 | H11 | 118.7° | 119.9° |
| C9 | C11 | C12 | O4 | 48.2° | 5.8° |
| C9 | C11 | C12 | O5 | 132.2° | 174.2° |
| C11 | C9 | N1 | C1 | 132.7° | 154.2° |
| C11 | C9 | C10 | N2 | 99.3° | 60.0° |
| H9 | C9 | C10 | O3 | 161.4° | 120.0° |
| H9 | C9 | C11 | C12 | 49.9° | 56.0° |
| H9 | C9 | C11 | H10 | 170.3° | 176.0° |
| H9 | C9 | C11 | H11 | 70.5° | 64.1° |
| H9 | C9 | N1 | C1 | 14.5° | 34.2° |
| H9 | C9 | C10 | N2 | 17.9° | 59.9° |
| O3 | C10 | N2 | C13 | 1.7° | 0.0° |
| O3 | C10 | N2 | H13 | 178.2° | 179.9° |
| C12 | C11 | H10 | H11 | 118.7° | 120.0° |
| C11 | C12 | O4 | O5 | 179.5° | 180.0° |
| C11 | C12 | O5 | H12 | 179.5° | 180.0° |
| H10 | C11 | C12 | O4 | 168.6° | 125.8° |
| H10 | C11 | C12 | O5 | 11.8° | 54.2° |
| H11 | C11 | C12 | O4 | 72.2° | 114.2° |
| H11 | C11 | C12 | O5 | 107.3° | 65.8° |
| O4 | C12 | O5 | H12 | 0.0° | 0.0° |
| C13 | N2 | H13 | C10 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 119.9° | 120.0° |
| N2 | C13 | C14 | H14 | 119.5° | 120.0° |
| N2 | C13 | C15 | H14 | 122.3° | 120.0° |
| N2 | C13 | C14 | O6 | 21.9° | 0.0° |
| N2 | C13 | C15 | C16 | 47.1° | 65.0° |
| N2 | C13 | C15 | H15 | 73.6° | 55.0° |
| N2 | C13 | C15 | H16 | 167.7° | 175.0° |
| N2 | C13 | C14 | N3 | 157.7° | 180.0° |
| H13 | N2 | C13 | C14 | 49.8° | 25.0° |
| H13 | N2 | C13 | C15 | 69.7° | 95.0° |
| H13 | N2 | C13 | H14 | 168.7° | 145.0° |
| C14 | C13 | C15 | H14 | 120.7° | 120.0° |
| C13 | C14 | O6 | N3 | 179.5° | 180.0° |
| C14 | C13 | C15 | C16 | 164.1° | 175.0° |
| C14 | C13 | C15 | H15 | 43.5° | 64.9° |
| C14 | C13 | C15 | H16 | 75.3° | 55.0° |
| C13 | C14 | N3 | C18 | 180.0° | 180.0° |
| C13 | C14 | N3 | H20 | 0.0° | 0.0° |
| C14 | C13 | N2 | C10 | 130.2° | 155.0° |
| C15 | C13 | C14 | O6 | 98.0° | 120.0° |
| C13 | C15 | C16 | H15 | 120.6° | 120.0° |
| C13 | C15 | C16 | H16 | 120.7° | 120.0° |
| C13 | C15 | H15 | H16 | 118.0° | 120.0° |
| C13 | C15 | C16 | C17 | 168.2° | 180.0° |
| C13 | C15 | C16 | H17 | 47.6° | 60.0° |
| C13 | C15 | C16 | H18 | 71.3° | 60.0° |
| C15 | C13 | N2 | C10 | 110.3° | 85.0° |
| C15 | C13 | C14 | N3 | 82.5° | 60.0° |
| H14 | C13 | C14 | O6 | 141.4° | 119.9° |
| H14 | C13 | C15 | C16 | 75.2° | 55.0° |
| H14 | C13 | C15 | H15 | 164.1° | 175.0° |
| H14 | C13 | C15 | H16 | 45.4° | 65.0° |
| H14 | C13 | N2 | C10 | 11.4° | 35.0° |
| H14 | C13 | C14 | N3 | 38.1° | 60.0° |
| O6 | C14 | N3 | C18 | 0.5° | 0.0° |
| O6 | C14 | N3 | H20 | 179.5° | 180.0° |
| C16 | C15 | H15 | H16 | 118.0° | 120.0° |
| C15 | C16 | C17 | H17 | 120.6° | 119.9° |
| C15 | C16 | C17 | H18 | 120.6° | 120.0° |
| C15 | C16 | H17 | H18 | 118.3° | 120.0° |
| C15 | C16 | C17 | O7 | 39.5° | 0.0° |
| C15 | C16 | C17 | O8 | 141.3° | 180.0° |
| H15 | C15 | C16 | C17 | 71.2° | 60.0° |
| H15 | C15 | C16 | H17 | 168.3° | 180.0° |
| H15 | C15 | C16 | H18 | 49.3° | 60.0° |
| H16 | C15 | C16 | C17 | 47.5° | 60.0° |
| H16 | C15 | C16 | H17 | 73.0° | 60.0° |
| H16 | C15 | C16 | H18 | 168.1° | 180.0° |
| C17 | C16 | H17 | H18 | 118.3° | 120.0° |
| C16 | C17 | O7 | O8 | 179.2° | 180.0° |
| C16 | C17 | O8 | H19 | 179.2° | 180.0° |
| H17 | C16 | C17 | O7 | 160.0° | 120.0° |
| H17 | C16 | C17 | O8 | 20.7° | 60.0° |
| H18 | C16 | C17 | O7 | 81.1° | 120.0° |
| H18 | C16 | C17 | O8 | 98.1° | 60.0° |
| O7 | C17 | O8 | H19 | 0.0° | 0.0° |
| C18 | N3 | H20 | C14 | 180.0° | 180.0° |
| N3 | C18 | C19 | C20 | 124.0° | 120.0° |
| N3 | C18 | C19 | H21 | 119.9° | 120.1° |
| N3 | C18 | C20 | H21 | 119.3° | 120.0° |
| N3 | C18 | C19 | O9 | 27.9° | 18.2° |
| N3 | C18 | C20 | C21 | 63.2° | 64.8° |
| N3 | C18 | C20 | C22 | 59.0° | 55.2° |
| N3 | C18 | C20 | H22 | 177.9° | 175.2° |
| N3 | C18 | C19 | N4 | 153.6° | 161.8° |
| H20 | N3 | C18 | C19 | 78.1° | 25.0° |
| H20 | N3 | C18 | C20 | 43.9° | 95.0° |
| H20 | N3 | C18 | H21 | 162.5° | 145.0° |
| C19 | C18 | C20 | H21 | 116.3° | 119.9° |
| C18 | C19 | O9 | N4 | 178.6° | 180.0° |
| C19 | C18 | C20 | C21 | 172.4° | 175.2° |
| C19 | C18 | C20 | C22 | 65.4° | 64.8° |
| C19 | C18 | C20 | H22 | 53.5° | 55.2° |
| C18 | C19 | N4 | N5 | 178.4° | 175.1° |
| C18 | C19 | N4 | H30 | 1.6° | 4.9° |
| C19 | C18 | N3 | C14 | 101.9° | 155.0° |
| C20 | C18 | C19 | O9 | 96.1° | 101.8° |
| C18 | C20 | C21 | C22 | 121.9° | 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° | 172.2° |
| C18 | C20 | C21 | H25 | 60.0° | 52.1° |
| C18 | C20 | C22 | H26 | 180.0° | 60.0° |
| C18 | C20 | C22 | H27 | 60.0° | 180.0° |
| C18 | C20 | C22 | H28 | 60.0° | 60.0° |
| C20 | C18 | C19 | N4 | 82.4° | 78.2° |
| C20 | C18 | N3 | C14 | 136.1° | 85.0° |
| H21 | C18 | C19 | O9 | 147.8° | 138.3° |
| H21 | C18 | C20 | C21 | 56.1° | 55.2° |
| H21 | C18 | C20 | C22 | 178.3° | 175.3° |
| H21 | C18 | C20 | H22 | 62.8° | 64.8° |
| H21 | C18 | C19 | N4 | 33.7° | 41.7° |
| H21 | C18 | N3 | C14 | 17.5° | 35.0° |
| O9 | C19 | N4 | N5 | 0.2° | 4.8° |
| O9 | C19 | N4 | H30 | 179.8° | 175.1° |
| C21 | C20 | C22 | H22 | 119.4° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H25 | 120.0° | 119.9° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C21 | C20 | C22 | H26 | 58.1° | 180.0° |
| C21 | C20 | C22 | H27 | 61.9° | 59.9° |
| C21 | C20 | C22 | H28 | 178.2° | 60.0° |
| C22 | C20 | C21 | H23 | 58.1° | 52.2° |
| C22 | C20 | C21 | H24 | 178.0° | 67.8° |
| C22 | C20 | C21 | H25 | 61.9° | 172.1° |
| C20 | C22 | H26 | H27 | 120.0° | 120.0° |
| C20 | C22 | H26 | H28 | 120.0° | 120.0° |
| C20 | C22 | H27 | H28 | 120.0° | 120.0° |
| H22 | C20 | C21 | H23 | 61.3° | 172.2° |
| H22 | C20 | C21 | H24 | 58.6° | 52.2° |
| H22 | C20 | C21 | H25 | 178.7° | 67.9° |
| H22 | C20 | C22 | H26 | 61.3° | 60.0° |
| H22 | C20 | C22 | H27 | 178.7° | 60.0° |
| 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 | 180.0° | 179.7° |
| C23 | C24 | C25 | H29 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H31 | 180.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.0° | 0.0° |
| C24 | C23 | C28 | H34 | 180.0° | 180.0° |
| C24 | C23 | C29 | N6 | 76.8° | 90.0° |
| C24 | C23 | C29 | H35 | 162.6° | 150.0° |
| C24 | C23 | C29 | H36 | 43.7° | 30.0° |
| C28 | C23 | C24 | C25 | 0.0° | 0.0° |
| C28 | C23 | C24 | H29 | 179.9° | 180.0° |
| C23 | C28 | C27 | C26 | 0.0° | 0.0° |
| C23 | C28 | C27 | H34 | 180.0° | 180.0° |
| C23 | C28 | C27 | H33 | 180.0° | 180.0° |
| C28 | C23 | C29 | N6 | 103.1° | 90.3° |
| C28 | C23 | C29 | H35 | 17.4° | 29.6° |
| C28 | C23 | C29 | H36 | 136.3° | 149.7° |
| C29 | C23 | C24 | C25 | 179.9° | 179.7° |
| C29 | C23 | C24 | H29 | 0.1° | 0.3° |
| C29 | C23 | C28 | C27 | 179.9° | 179.7° |
| C29 | C23 | C28 | H34 | 0.0° | 0.3° |
| C23 | C29 | N6 | H35 | 120.5° | 119.9° |
| C23 | C29 | N6 | H36 | 120.6° | 120.1° |
| C23 | C29 | H35 | H36 | 118.4° | 120.1° |
| C23 | C29 | N6 | C33 | 75.4° | 180.0° |
| C23 | C29 | N6 | H42 | 104.6° | 0.0° |
| C24 | C25 | C26 | H31 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C24 | C25 | C26 | H32 | 180.0° | 179.9° |
| H29 | C24 | C25 | C26 | 180.0° | 180.0° |
| H29 | C24 | C25 | H31 | 0.0° | 0.1° |
| N5 | N4 | H30 | C19 | 180.0° | 179.9° |
| N4 | N5 | C32 | C31 | 1.1° | 0.1° |
| N4 | N5 | C32 | C34 | 178.4° | 179.9° |
| N4 | N5 | C32 | O11 | 178.5° | 180.0° |
| N4 | N5 | C34 | C35 | 54.5° | 95.0° |
| N4 | N5 | C34 | H40 | 175.6° | 25.1° |
| N4 | N5 | C34 | H41 | 66.6° | 145.0° |
| H30 | N4 | N5 | C32 | 100.0° | 75.1° |
| H30 | N4 | N5 | C34 | 78.3° | 105.0° |
| C25 | C26 | C27 | H32 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C25 | C26 | C27 | H33 | 180.0° | 180.0° |
| H31 | C25 | C26 | C27 | 180.0° | 180.0° |
| H31 | C25 | C26 | H32 | 0.0° | 0.2° |
| C26 | C27 | C28 | H33 | 180.0° | 180.0° |
| C26 | C27 | C28 | H34 | 180.0° | 180.0° |
| H32 | C26 | C27 | C28 | 180.0° | 179.9° |
| H32 | C26 | C27 | H33 | 0.0° | 0.1° |
| H33 | C27 | C28 | H34 | 0.0° | 0.0° |
| N6 | C29 | H35 | H36 | 118.3° | 120.0° |
| C29 | N6 | C33 | C30 | 179.4° | 180.0° |
| C29 | N6 | C33 | H42 | 180.0° | 180.0° |
| C29 | N6 | C33 | O10 | 0.1° | 0.1° |
| H35 | C29 | N6 | C33 | 45.2° | 60.1° |
| H35 | C29 | N6 | H42 | 134.8° | 120.0° |
| H36 | C29 | N6 | C33 | 164.1° | 59.9° |
| H36 | C29 | N6 | H42 | 15.9° | 120.1° |
| C31 | C30 | C33 | O14 | 118.7° | 120.0° |
| C31 | C30 | C33 | H37 | 119.5° | 120.0° |
| C31 | C30 | O14 | H37 | 121.0° | 120.0° |
| C30 | C31 | C32 | H38 | 121.1° | 120.0° |
| C30 | C31 | C32 | H39 | 121.1° | 120.0° |
| C30 | C31 | H38 | H39 | 116.6° | 119.9° |
| C30 | C31 | C32 | N5 | 142.8° | 180.0° |
| C30 | C31 | C32 | O11 | 39.6° | 0.1° |
| C31 | C30 | C33 | N6 | 112.7° | 65.0° |
| C31 | C30 | C33 | O10 | 66.8° | 115.0° |
| C31 | C30 | O14 | H44 | 97.2° | 60.0° |
| C33 | C30 | O14 | H37 | 121.2° | 120.0° |
| C33 | C30 | C31 | C32 | 178.5° | 175.0° |
| C33 | C30 | C31 | H38 | 60.4° | 64.9° |
| C33 | C30 | C31 | H39 | 57.4° | 55.0° |
| C30 | C33 | N6 | O10 | 179.5° | 180.0° |
| C30 | C33 | N6 | H42 | 0.6° | 0.0° |
| C33 | C30 | O14 | H44 | 20.6° | 60.0° |
| O14 | C30 | C31 | C32 | 63.3° | 65.0° |
| O14 | C30 | C31 | H38 | 57.8° | 55.1° |
| O14 | C30 | C31 | H39 | 175.6° | 175.0° |
| O14 | C30 | C33 | N6 | 128.6° | 175.0° |
| O14 | C30 | C33 | O10 | 51.9° | 5.0° |
| H37 | C30 | C31 | C32 | 58.6° | 55.0° |
| H37 | C30 | C31 | H38 | 179.8° | 175.0° |
| H37 | C30 | C31 | H39 | 62.5° | 65.0° |
| H37 | C30 | C33 | N6 | 6.8° | 55.0° |
| H37 | C30 | C33 | O10 | 173.7° | 125.0° |
| H37 | C30 | O14 | H44 | 141.8° | 180.0° |
| C32 | C31 | H38 | H39 | 116.5° | 120.0° |
| C31 | C32 | N5 | O11 | 177.5° | 179.9° |
| C31 | C32 | N5 | C34 | 177.3° | 180.0° |
| H38 | C31 | C32 | N5 | 21.7° | 59.9° |
| H38 | C31 | C32 | O11 | 160.7° | 120.0° |
| H39 | C31 | C32 | N5 | 96.1° | 60.1° |
| H39 | C31 | C32 | O11 | 81.5° | 120.0° |
| C32 | N5 | C34 | C35 | 127.2° | 84.9° |
| C32 | N5 | C34 | H40 | 6.1° | 155.0° |
| C32 | N5 | C34 | H41 | 111.7° | 35.0° |
| C32 | N5 | N4 | C19 | 80.0° | 105.0° |
| O11 | C32 | N5 | C34 | 0.2° | 0.1° |
| O10 | C33 | N6 | H42 | 179.9° | 180.0° |
| C35 | C34 | N5 | H40 | 121.1° | 120.1° |
| C35 | C34 | N5 | H41 | 121.1° | 120.0° |
| C35 | C34 | H40 | H41 | 116.5° | 120.0° |
| C34 | C35 | O12 | O13 | 178.7° | 179.9° |
| C34 | C35 | O13 | H43 | 178.7° | 180.0° |
| N5 | C34 | H40 | H41 | 116.5° | 119.9° |
| N5 | C34 | C35 | O12 | 34.2° | 0.0° |
| N5 | C34 | C35 | O13 | 146.9° | 180.0° |
| C34 | N5 | N4 | C19 | 101.7° | 75.0° |
| H40 | C34 | C35 | O12 | 86.9° | 119.9° |
| H40 | C34 | C35 | O13 | 92.0° | 60.0° |
| H41 | C34 | C35 | O12 | 155.3° | 120.0° |
| H41 | C34 | C35 | O13 | 25.8° | 60.1° |
| O12 | C35 | O13 | H43 | 0.0° | 0.1° |
