PRD_000960
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | O2 | sing | 1.35Å | 1.41Å | |
| O2 | C2 | sing | 1.45Å | 1.40Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.42Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.17Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.46Å | 1.43Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.18Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.22Å | |
| C18 | O6 | sing | 1.34Å | 1.22Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å | |
| N3 | C19 | sing | 1.46Å | 1.43Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O7 | doub | 1.21Å | 1.19Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | C23 | sing | 1.53Å | 1.50Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | C24 | sing | 1.53Å | 1.50Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| N4 | H39 | sing | 0.97Å | 1.00Å | |
| C25 | N4 | sing | 1.47Å | 1.43Å | |
| C25 | C28 | sing | 1.51Å | 1.55Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | O9 | sing | 1.34Å | 1.17Å | |
| O8 | C27 | doub | 1.21Å | 1.19Å | |
| O9 | H38 | sing | 0.97Å | 0.95Å | |
| C28 | C29 | sing | 1.51Å | 1.60Å | |
| O10 | C28 | doub | 1.21Å | 1.20Å | |
| C29 | O11 | sing | 1.43Å | 33.40Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| O11 | C30 | sing | 1.36Å | 0.00Å | |
| C30 | C31 | sing | 1.39Å | 0.00Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 0.00Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 0.00Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 0.00Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 0.00Å | Aromatic |
| C30 | C35 | doub | 1.39Å | 0.00Å | Aromatic |
| C31 | F1 | sing | 1.35Å | 0.00Å | |
| C32 | F2 | sing | 1.35Å | 0.00Å | |
| C33 | H42 | sing | 1.08Å | 0.00Å | |
| C34 | F3 | sing | 1.35Å | 0.00Å | |
| C35 | F4 | sing | 1.35Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.29Å | |
| C10 | N2 | sing | 1.35Å | 1.30Å | |
| C15 | N3 | sing | 1.35Å | 1.31Å | |
| C20 | N4 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.2° | 120.0° |
| O1 | C1 | N1 | 124.7° | 120.0° |
| C1 | O2 | C2 | 120.7° | 117.0° |
| O2 | C1 | N1 | 114.0° | 120.0° |
| O2 | C2 | C3 | 112.4° | 109.4° |
| O2 | C2 | H1 | 108.8° | 109.4° |
| O2 | C2 | H2 | 108.7° | 109.5° |
| C3 | C2 | H1 | 108.7° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | C8 | 119.9° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| C4 | C3 | C8 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C3 | C8 | C7 | 120.1° | 120.0° |
| C3 | C8 | H7 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H4 | 119.8° | 119.9° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C6 | C7 | H6 | 120.3° | 120.0° |
| C8 | C7 | H6 | 120.3° | 120.0° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| C9 | N1 | H8 | 118.5° | 120.0° |
| N1 | C9 | C10 | 112.9° | 109.5° |
| N1 | C9 | C11 | 111.4° | 109.5° |
| N1 | C9 | H9 | 106.4° | 109.5° |
| C9 | N1 | C1 | 122.9° | 120.0° |
| H8 | N1 | C1 | 118.6° | 120.0° |
| C10 | C9 | C11 | 114.6° | 109.5° |
| C10 | C9 | H9 | 105.4° | 109.4° |
| C9 | C10 | O3 | 120.3° | 120.0° |
| C9 | C10 | N2 | 118.9° | 120.0° |
| C11 | C9 | H9 | 105.3° | 109.4° |
| C9 | C11 | C12 | 110.0° | 109.4° |
| C9 | C11 | C13 | 112.6° | 109.4° |
| C9 | C11 | H10 | 106.5° | 109.5° |
| O3 | C10 | N2 | 120.8° | 120.0° |
| C12 | C11 | C13 | 114.1° | 109.5° |
| C12 | C11 | H10 | 106.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C13 | C11 | H10 | 106.6° | 109.4° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.4° |
| C11 | C13 | H16 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| C14 | N2 | H17 | 117.4° | 120.0° |
| N2 | C14 | C15 | 112.4° | 109.5° |
| N2 | C14 | C16 | 111.1° | 109.4° |
| N2 | C14 | H18 | 108.3° | 109.5° |
| C14 | N2 | C10 | 125.2° | 120.0° |
| H17 | N2 | C10 | 117.4° | 120.0° |
| C15 | C14 | C16 | 110.4° | 109.5° |
| C15 | C14 | H18 | 107.3° | 109.5° |
| C14 | C15 | O4 | 119.6° | 120.0° |
| C14 | C15 | N3 | 118.2° | 120.0° |
| C16 | C14 | H18 | 107.3° | 109.4° |
| C14 | C16 | C17 | 116.2° | 109.5° |
| C14 | C16 | H19 | 107.8° | 109.4° |
| C14 | C16 | H20 | 107.8° | 109.5° |
| O4 | C15 | N3 | 122.1° | 120.0° |
| C17 | C16 | H19 | 107.8° | 109.5° |
| C17 | C16 | H20 | 107.8° | 109.5° |
| C16 | C17 | C18 | 113.9° | 109.5° |
| C16 | C17 | H21 | 108.3° | 109.5° |
| C16 | C17 | H22 | 108.3° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| C18 | C17 | H21 | 108.4° | 109.4° |
| C18 | C17 | H22 | 108.3° | 109.4° |
| C17 | C18 | O5 | 118.2° | 120.0° |
| C17 | C18 | O6 | 119.9° | 120.1° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| O5 | C18 | O6 | 121.9° | 120.0° |
| C18 | O6 | H23 | 109.5° | 117.0° |
| C19 | N3 | H24 | 118.7° | 120.0° |
| N3 | C19 | C20 | 113.5° | 109.5° |
| N3 | C19 | C21 | 111.8° | 109.5° |
| N3 | C19 | H25 | 107.0° | 109.5° |
| C19 | N3 | C15 | 122.7° | 120.0° |
| H24 | N3 | C15 | 118.6° | 120.0° |
| C20 | C19 | C21 | 111.8° | 109.4° |
| C20 | C19 | H25 | 106.0° | 109.5° |
| C19 | C20 | O7 | 118.7° | 120.0° |
| C19 | C20 | N4 | 116.3° | 120.0° |
| C21 | C19 | H25 | 106.1° | 109.4° |
| C19 | C21 | C22 | 112.4° | 109.4° |
| C19 | C21 | C23 | 113.2° | 109.5° |
| C19 | C21 | H26 | 106.3° | 109.5° |
| O7 | C20 | N4 | 124.9° | 120.0° |
| C22 | C21 | C23 | 111.9° | 109.4° |
| C22 | C21 | H26 | 106.1° | 109.5° |
| C21 | C22 | C24 | 113.5° | 109.4° |
| C21 | C22 | H27 | 108.5° | 109.5° |
| C21 | C22 | H28 | 108.4° | 109.4° |
| C23 | C21 | H26 | 106.4° | 109.5° |
| C21 | C23 | H29 | 109.5° | 109.5° |
| C21 | C23 | H30 | 109.5° | 109.5° |
| C21 | C23 | H31 | 109.5° | 109.5° |
| C24 | C22 | H27 | 108.4° | 109.5° |
| C24 | C22 | H28 | 108.5° | 109.4° |
| C22 | C24 | H32 | 109.5° | 109.4° |
| C22 | C24 | H33 | 109.5° | 109.5° |
| C22 | C24 | H34 | 109.4° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.6° |
| H29 | C23 | H30 | 109.4° | 109.4° |
| H29 | C23 | H31 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.4° |
| H32 | C24 | H33 | 109.5° | 109.5° |
| H32 | C24 | H34 | 109.4° | 109.4° |
| H33 | C24 | H34 | 109.5° | 109.5° |
| H39 | N4 | C25 | 116.9° | 120.0° |
| H39 | N4 | C20 | 116.9° | 120.0° |
| N4 | C25 | C28 | 113.8° | 109.4° |
| N4 | C25 | H35 | 108.8° | 109.5° |
| N4 | C25 | C26 | 110.4° | 109.5° |
| C25 | N4 | C20 | 126.2° | 120.0° |
| C28 | C25 | H35 | 107.3° | 109.4° |
| C28 | C25 | C26 | 108.9° | 109.5° |
| C25 | C28 | C29 | 126.2° | 120.0° |
| C25 | C28 | O10 | 109.6° | 120.0° |
| H35 | C25 | C26 | 107.4° | 109.5° |
| C25 | C26 | C27 | 121.1° | 109.5° |
| C25 | C26 | H36 | 106.5° | 109.5° |
| C25 | C26 | H37 | 106.5° | 109.5° |
| C27 | C26 | H36 | 106.5° | 109.5° |
| C27 | C26 | H37 | 106.5° | 109.4° |
| C26 | C27 | O9 | 120.8° | 120.0° |
| C26 | C27 | O8 | 121.1° | 120.0° |
| H36 | C26 | H37 | 109.5° | 109.5° |
| O9 | C27 | O8 | 118.2° | 120.0° |
| C27 | O9 | H38 | 109.5° | 117.0° |
| C29 | C28 | O10 | 123.7° | 120.0° |
| C28 | C29 | O11 | 58.6° | 109.5° |
| C28 | C29 | H40 | 120.3° | 109.5° |
| C28 | C29 | H41 | 120.2° | 109.5° |
| O11 | C29 | H40 | 120.2° | 109.4° |
| O11 | C29 | H41 | 120.2° | 109.5° |
| C29 | O11 | C30 | 90.0° | 117.0° |
| H40 | C29 | H41 | 109.5° | 109.4° |
| O11 | C30 | C31 | 90.0° | 120.1° |
| O11 | C30 | C35 | 90.0° | 120.0° |
| C30 | C31 | C32 | 90.0° | 120.0° |
| C31 | C30 | C35 | 90.0° | 119.9° |
| C30 | C31 | F1 | 90.0° | 120.0° |
| C31 | C32 | C33 | 90.0° | 120.0° |
| C32 | C31 | F1 | 90.0° | 120.0° |
| C31 | C32 | F2 | 90.0° | 120.0° |
| C32 | C33 | C34 | 90.0° | 120.1° |
| C33 | C32 | F2 | 90.0° | 120.0° |
| C32 | C33 | H42 | 90.0° | 120.0° |
| C33 | C34 | C35 | 90.0° | 120.1° |
| C34 | C33 | H42 | 90.0° | 120.0° |
| C33 | C34 | F3 | 90.0° | 119.9° |
| C34 | C35 | C30 | 90.0° | 120.0° |
| C35 | C34 | F3 | 90.0° | 120.0° |
| C34 | C35 | F4 | 90.0° | 120.0° |
| C30 | C35 | F4 | 90.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 177.3° | 179.6° |
| O1 | C1 | O2 | C2 | 8.6° | 0.1° |
| O1 | C1 | N1 | C9 | 15.2° | 0.0° |
| O1 | C1 | N1 | H8 | 164.8° | 179.9° |
| C1 | O2 | C2 | C3 | 152.3° | 179.9° |
| C1 | O2 | C2 | H1 | 87.3° | 60.0° |
| C1 | O2 | C2 | H2 | 31.8° | 60.0° |
| O2 | C1 | N1 | C9 | 162.0° | 179.7° |
| O2 | C1 | N1 | H8 | 18.0° | 0.3° |
| O2 | C2 | C3 | H1 | 120.5° | 119.9° |
| O2 | C2 | C3 | H2 | 120.4° | 120.0° |
| O2 | C2 | H1 | H2 | 118.7° | 120.0° |
| O2 | C2 | C3 | C4 | 57.2° | 90.0° |
| O2 | C2 | C3 | C8 | 123.5° | 90.3° |
| C2 | O2 | C1 | N1 | 174.1° | 179.7° |
| C3 | C2 | H1 | H2 | 118.7° | 120.1° |
| C2 | C3 | C4 | C8 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 0.7° | 0.0° |
| C2 | C3 | C8 | C7 | 178.1° | 179.8° |
| C2 | C3 | C8 | H7 | 1.9° | 0.0° |
| H1 | C2 | C3 | C4 | 63.2° | 30.0° |
| H1 | C2 | C3 | C8 | 116.1° | 149.8° |
| H2 | C2 | C3 | C4 | 177.7° | 150.0° |
| H2 | C2 | C3 | C8 | 3.0° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | C8 | C7 | 1.2° | 0.5° |
| C4 | C3 | C8 | H7 | 178.8° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.3° |
| C8 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C8 | C7 | C6 | 2.4° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 177.6° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | NaN° |
| C4 | C5 | C6 | H5 | 179.0° | 180.0° |
| H3 | C4 | C5 | C6 | 179.8° | 180.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.2° | 0.2° |
| C5 | C6 | C7 | H6 | 177.7° | 180.0° |
| H4 | C5 | C6 | C7 | 179.0° | 180.0° |
| H4 | C5 | C6 | H5 | 1.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 177.6° | 179.7° |
| H5 | C6 | C7 | C8 | 177.7° | 179.8° |
| H5 | C6 | C7 | H6 | 2.3° | 0.0° |
| H6 | C7 | C8 | H7 | 2.4° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 128.9° | 120.1° |
| N1 | C9 | C10 | H9 | 115.8° | 120.0° |
| N1 | C9 | C11 | H9 | 115.0° | 120.0° |
| N1 | C9 | C10 | O3 | 38.9° | 0.0° |
| N1 | C9 | C11 | C12 | 174.2° | 60.0° |
| N1 | C9 | C11 | C13 | 45.7° | 60.0° |
| N1 | C9 | C11 | H10 | 70.7° | 180.0° |
| N1 | C9 | C10 | N2 | 140.3° | 180.0° |
| H8 | N1 | C9 | C10 | 133.3° | 25.0° |
| H8 | N1 | C9 | C11 | 2.7° | 95.1° |
| H8 | N1 | C9 | H9 | 111.5° | 145.0° |
| C10 | C9 | C11 | H9 | 115.3° | 119.9° |
| C9 | C10 | O3 | N2 | 179.2° | 180.0° |
| C10 | C9 | C11 | C12 | 56.2° | 180.0° |
| C10 | C9 | C11 | C13 | 175.4° | 60.0° |
| C10 | C9 | C11 | H10 | 59.0° | 59.9° |
| C9 | C10 | N2 | C14 | 172.3° | 180.0° |
| C9 | C10 | N2 | H17 | 7.7° | 0.0° |
| C10 | C9 | N1 | C1 | 46.7° | 155.0° |
| C11 | C9 | C10 | O3 | 90.0° | 120.0° |
| C9 | C11 | C12 | C13 | 127.6° | 119.9° |
| C9 | C11 | C12 | H10 | 115.1° | 120.1° |
| C9 | C11 | C13 | H10 | 116.5° | 120.0° |
| C9 | C11 | C12 | H11 | 180.0° | 60.0° |
| C9 | C11 | C12 | H12 | 60.0° | 180.0° |
| C9 | C11 | C12 | H13 | 60.0° | 60.0° |
| C9 | C11 | C13 | H14 | 180.0° | 60.0° |
| C9 | C11 | C13 | H15 | 60.0° | 179.9° |
| C9 | C11 | C13 | H16 | 60.0° | 60.0° |
| C11 | C9 | N1 | C1 | 177.3° | 85.0° |
| C11 | C9 | C10 | N2 | 90.8° | 59.9° |
| H9 | C9 | C10 | O3 | 154.7° | 120.1° |
| H9 | C9 | C11 | C12 | 59.2° | 60.0° |
| H9 | C9 | C11 | C13 | 69.2° | 180.0° |
| H9 | C9 | C11 | H10 | 174.3° | 60.0° |
| H9 | C9 | N1 | C1 | 68.4° | 35.0° |
| H9 | C9 | C10 | N2 | 24.5° | 60.0° |
| O3 | C10 | N2 | C14 | 8.6° | 0.0° |
| O3 | C10 | N2 | H17 | 171.4° | 180.0° |
| C12 | C11 | C13 | H10 | 117.3° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 53.7° | 180.0° |
| C12 | C11 | C13 | H15 | 66.3° | 60.0° |
| C12 | C11 | C13 | H16 | 173.7° | 60.0° |
| C13 | C11 | C12 | H11 | 52.4° | 60.0° |
| C13 | C11 | C12 | H12 | 172.4° | 60.0° |
| C13 | C11 | C12 | H13 | 67.6° | 180.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 120.0° | 119.9° |
| H10 | C11 | C12 | H11 | 64.9° | 180.0° |
| H10 | C11 | C12 | H12 | 55.1° | 60.0° |
| H10 | C11 | C12 | H13 | 175.1° | 60.0° |
| H10 | C11 | C13 | H14 | 63.5° | 60.0° |
| H10 | C11 | C13 | H15 | 176.5° | 60.1° |
| H10 | C11 | C13 | H16 | 56.4° | 180.0° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C13 | H15 | H16 | 120.0° | 120.1° |
| C14 | N2 | H17 | C10 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 124.6° | 120.0° |
| N2 | C14 | C15 | H18 | 118.9° | 120.0° |
| N2 | C14 | C16 | H18 | 118.1° | 119.9° |
| N2 | C14 | C15 | O4 | 9.4° | 0.0° |
| N2 | C14 | C16 | C17 | 53.7° | 65.0° |
| N2 | C14 | C16 | H19 | 67.3° | 55.1° |
| N2 | C14 | C16 | H20 | 174.6° | 175.0° |
| N2 | C14 | C15 | N3 | 169.9° | 180.0° |
| H17 | N2 | C14 | C15 | 58.3° | 25.0° |
| H17 | N2 | C14 | C16 | 65.9° | 95.1° |
| H17 | N2 | C14 | H18 | 176.6° | 145.0° |
| C15 | C14 | C16 | H18 | 116.6° | 120.0° |
| C14 | C15 | O4 | N3 | 179.3° | 180.0° |
| C15 | C14 | C16 | C17 | 179.0° | 175.0° |
| C15 | C14 | C16 | H19 | 58.0° | 65.0° |
| C15 | C14 | C16 | H20 | 60.0° | 55.0° |
| C14 | C15 | N3 | C19 | 177.1° | 180.0° |
| C14 | C15 | N3 | H24 | 2.9° | 0.1° |
| C15 | C14 | N2 | C10 | 121.7° | 155.0° |
| C16 | C14 | C15 | O4 | 115.2° | 120.0° |
| C14 | C16 | C17 | H19 | 121.0° | 120.0° |
| C14 | C16 | C17 | H20 | 121.0° | 120.0° |
| C14 | C16 | H19 | H20 | 116.9° | 120.0° |
| C14 | C16 | C17 | C18 | 172.9° | 180.0° |
| C14 | C16 | C17 | H21 | 52.3° | 60.0° |
| C14 | C16 | C17 | H22 | 66.4° | 60.0° |
| C16 | C14 | N2 | C10 | 114.1° | 84.9° |
| C16 | C14 | C15 | N3 | 65.5° | 60.0° |
| H18 | C14 | C15 | O4 | 128.3° | 120.0° |
| H18 | C14 | C16 | C17 | 64.5° | 55.0° |
| H18 | C14 | C16 | H19 | 174.6° | 175.0° |
| H18 | C14 | C16 | H20 | 56.5° | 65.1° |
| H18 | C14 | N2 | C10 | 3.4° | 35.0° |
| H18 | C14 | C15 | N3 | 51.1° | 60.0° |
| O4 | C15 | N3 | C19 | 2.2° | 0.0° |
| O4 | C15 | N3 | H24 | 177.8° | 180.0° |
| C17 | C16 | H19 | H20 | 117.0° | 120.0° |
| C16 | C17 | C18 | H21 | 120.7° | 120.0° |
| C16 | C17 | C18 | H22 | 120.7° | 120.0° |
| C16 | C17 | H21 | H22 | 117.9° | 120.0° |
| C16 | C17 | C18 | O5 | 165.1° | 0.0° |
| C16 | C17 | C18 | O6 | 16.1° | 180.0° |
| H19 | C16 | C17 | C18 | 66.1° | 60.0° |
| H19 | C16 | C17 | H21 | 173.2° | 180.0° |
| H19 | C16 | C17 | H22 | 54.6° | 60.0° |
| H20 | C16 | C17 | C18 | 52.0° | 60.0° |
| H20 | C16 | C17 | H21 | 68.7° | 60.0° |
| H20 | C16 | C17 | H22 | 172.6° | 179.9° |
| C18 | C17 | H21 | H22 | 118.0° | 119.9° |
| C17 | C18 | O5 | O6 | 178.8° | 180.0° |
| C17 | C18 | O6 | H23 | 178.8° | 180.0° |
| H21 | C17 | C18 | O5 | 44.5° | 120.0° |
| H21 | C17 | C18 | O6 | 136.7° | 60.0° |
| H22 | C17 | C18 | O5 | 74.2° | 120.0° |
| H22 | C17 | C18 | O6 | 104.6° | 60.0° |
| O5 | C18 | O6 | H23 | 0.0° | 0.0° |
| C19 | N3 | H24 | C15 | 180.0° | 179.9° |
| N3 | C19 | C20 | C21 | 127.7° | 120.0° |
| N3 | C19 | C20 | H25 | 117.1° | 120.0° |
| N3 | C19 | C21 | H25 | 116.3° | 120.0° |
| N3 | C19 | C20 | O7 | 23.3° | 0.0° |
| N3 | C19 | C21 | C22 | 55.1° | 60.0° |
| N3 | C19 | C21 | C23 | 72.9° | 60.0° |
| N3 | C19 | C21 | H26 | 170.7° | 180.0° |
| N3 | C19 | C20 | N4 | 157.5° | 180.0° |
| H24 | N3 | C19 | C20 | 54.4° | 24.9° |
| H24 | N3 | C19 | C21 | 73.3° | 95.1° |
| H24 | N3 | C19 | H25 | 170.9° | 145.0° |
| C20 | C19 | C21 | H25 | 115.1° | 119.9° |
| C19 | C20 | O7 | N4 | 179.2° | 180.0° |
| C20 | C19 | C21 | C22 | 73.5° | 60.1° |
| C20 | C19 | C21 | C23 | 158.5° | 180.0° |
| C20 | C19 | C21 | H26 | 42.2° | 60.0° |
| C19 | C20 | N4 | H39 | 4.6° | 5.0° |
| C19 | C20 | N4 | C25 | 175.4° | 175.0° |
| C20 | C19 | N3 | C15 | 125.6° | 155.0° |
| C21 | C19 | C20 | O7 | 104.4° | 120.0° |
| C19 | C21 | C22 | C23 | 128.6° | 120.0° |
| C19 | C21 | C22 | H26 | 115.8° | 120.0° |
| C19 | C21 | C23 | H26 | 116.3° | 120.0° |
| C19 | C21 | C22 | C24 | 167.8° | 175.0° |
| C19 | C21 | C22 | H27 | 71.6° | 65.0° |
| C19 | C21 | C22 | H28 | 47.2° | 55.1° |
| C19 | C21 | C23 | H29 | 180.0° | 60.0° |
| C19 | C21 | C23 | H30 | 60.0° | 180.0° |
| C19 | C21 | C23 | H31 | 60.0° | 60.0° |
| C21 | C19 | N3 | C15 | 106.7° | 85.0° |
| C21 | C19 | C20 | N4 | 74.8° | 60.0° |
| H25 | C19 | C20 | O7 | 140.4° | 120.0° |
| H25 | C19 | C21 | C22 | 171.4° | 180.0° |
| H25 | C19 | C21 | C23 | 43.4° | 60.1° |
| H25 | C19 | C21 | H26 | 73.0° | 60.0° |
| H25 | C19 | N3 | C15 | 9.0° | 35.0° |
| H25 | C19 | C20 | N4 | 40.4° | 59.9° |
| O7 | C20 | N4 | H39 | 176.2° | 174.9° |
| O7 | C20 | N4 | C25 | 3.8° | 5.1° |
| C22 | C21 | C23 | H26 | 115.5° | 120.0° |
| C21 | C22 | C24 | H27 | 120.6° | 120.0° |
| C21 | C22 | C24 | H28 | 120.6° | 119.9° |
| C21 | C22 | H27 | H28 | 118.2° | 120.0° |
| C22 | C21 | C23 | H29 | 51.8° | 60.0° |
| C22 | C21 | C23 | H30 | 171.8° | 60.0° |
| C22 | C21 | C23 | H31 | 68.2° | 180.0° |
| C21 | C22 | C24 | H32 | 180.0° | 180.0° |
| C21 | C22 | C24 | H33 | 60.0° | 60.0° |
| C21 | C22 | C24 | H34 | 60.0° | 60.1° |
| C23 | C21 | C22 | C24 | 63.6° | 65.0° |
| C23 | C21 | C22 | H27 | 57.0° | 54.9° |
| C23 | C21 | C22 | H28 | 175.8° | 175.1° |
| C21 | C23 | H29 | H30 | 120.0° | 120.0° |
| C21 | C23 | H29 | H31 | 120.0° | 120.0° |
| C21 | C23 | H30 | H31 | 120.0° | 120.0° |
| H26 | C21 | C22 | C24 | 52.0° | 55.0° |
| H26 | C21 | C22 | H27 | 172.6° | 175.0° |
| H26 | C21 | C22 | H28 | 68.5° | 64.9° |
| H26 | C21 | C23 | H29 | 63.7° | 180.0° |
| H26 | C21 | C23 | H30 | 56.3° | 60.0° |
| H26 | C21 | C23 | H31 | 176.3° | 60.0° |
| C24 | C22 | H27 | H28 | 118.2° | 120.0° |
| C22 | C24 | H32 | H33 | 120.0° | 120.0° |
| C22 | C24 | H32 | H34 | 120.0° | 120.0° |
| C22 | C24 | H33 | H34 | 120.0° | 120.1° |
| H27 | C22 | C24 | H32 | 59.4° | 60.0° |
| H27 | C22 | C24 | H33 | 179.4° | 180.0° |
| H27 | C22 | C24 | H34 | 60.6° | 59.9° |
| H28 | C22 | C24 | H32 | 59.5° | 60.1° |
| H28 | C22 | C24 | H33 | 60.6° | 59.9° |
| H28 | C22 | C24 | H34 | 179.4° | 180.0° |
| H29 | C23 | H30 | H31 | 120.0° | 120.0° |
| H32 | C24 | H33 | H34 | 120.0° | 119.9° |
| H39 | N4 | C25 | C20 | 180.0° | 180.0° |
| H39 | N4 | C25 | C28 | 72.6° | 98.2° |
| H39 | N4 | C25 | H35 | 167.8° | 141.9° |
| H39 | N4 | C25 | C26 | 50.2° | 21.8° |
| N4 | C25 | C28 | H35 | 120.4° | 120.0° |
| N4 | C25 | C28 | C26 | 123.6° | 120.0° |
| N4 | C25 | H35 | C26 | 119.5° | 120.0° |
| N4 | C25 | C26 | C27 | 56.4° | 65.7° |
| N4 | C25 | C26 | H36 | 65.2° | 54.3° |
| N4 | C25 | C26 | H37 | 178.0° | 174.3° |
| N4 | C25 | C28 | C29 | 27.7° | 165.0° |
| N4 | C25 | C28 | O10 | 144.5° | 15.1° |
| C28 | C25 | H35 | C26 | 117.0° | 120.0° |
| C28 | C25 | C26 | C27 | 178.0° | 174.3° |
| C28 | C25 | C26 | H36 | 60.4° | 65.7° |
| C28 | C25 | C26 | H37 | 56.4° | 54.4° |
| C25 | C28 | C29 | O10 | 171.2° | 179.9° |
| C25 | C28 | C29 | O11 | 84.4° | 180.0° |
| C25 | C28 | C29 | H40 | 24.7° | 60.0° |
| C25 | C28 | C29 | H41 | 166.5° | 59.9° |
| C28 | C25 | N4 | C20 | 107.4° | 81.8° |
| H35 | C25 | C26 | C27 | 62.1° | 54.3° |
| H35 | C25 | C26 | H36 | 176.3° | 174.3° |
| H35 | C25 | C26 | H37 | 59.5° | 65.6° |
| H35 | C25 | C28 | C29 | 92.8° | 45.0° |
| H35 | C25 | C28 | O10 | 95.0° | 135.0° |
| H35 | C25 | N4 | C20 | 12.1° | 38.1° |
| C25 | C26 | C27 | H36 | 121.6° | 120.0° |
| C25 | C26 | C27 | H37 | 121.6° | 120.0° |
| C25 | C26 | H36 | H37 | 114.8° | 120.0° |
| C25 | C26 | C27 | O9 | 37.5° | 174.5° |
| C25 | C26 | C27 | O8 | 142.8° | 5.5° |
| C26 | C25 | C28 | C29 | 151.3° | 75.0° |
| C26 | C25 | C28 | O10 | 20.9° | 104.9° |
| C26 | C25 | N4 | C20 | 129.8° | 158.2° |
| C27 | C26 | H36 | H37 | 114.8° | 120.0° |
| C26 | C27 | O9 | O8 | 179.7° | 180.0° |
| C26 | C27 | O9 | H38 | 179.7° | 180.0° |
| H36 | C26 | C27 | O9 | 159.0° | 54.5° |
| H36 | C26 | C27 | O8 | 21.2° | 125.6° |
| H37 | C26 | C27 | O9 | 84.2° | 65.5° |
| H37 | C26 | C27 | O8 | 95.6° | 114.4° |
| O8 | C27 | O9 | H38 | 0.0° | 0.0° |
| C28 | C29 | O11 | H40 | 109.1° | 120.0° |
| C28 | C29 | O11 | H41 | 109.1° | 120.0° |
| C28 | C29 | H40 | H41 | 145.5° | 120.0° |
| C28 | C29 | O11 | C30 | 90.0° | 180.0° |
| O10 | C28 | C29 | O11 | 86.8° | 0.0° |
| O10 | C28 | C29 | H40 | 164.2° | 120.0° |
| O10 | C28 | C29 | H41 | 22.3° | 120.0° |
| O11 | C29 | H40 | H41 | 145.5° | 120.0° |
| C29 | O11 | C30 | C31 | 90.0° | 90.0° |
| C29 | O11 | C30 | C35 | 90.0° | 90.3° |
| H40 | C29 | O11 | C30 | 90.0° | 60.0° |
| H41 | C29 | O11 | C30 | 90.0° | 60.0° |
| O11 | C30 | C31 | C35 | 90.0° | 179.7° |
| O11 | C30 | C31 | C32 | 90.0° | 180.0° |
| O11 | C30 | C35 | C34 | 90.0° | 179.7° |
| O11 | C30 | C31 | F1 | 90.0° | 0.0° |
| O11 | C30 | C35 | F4 | 90.0° | 0.0° |
| C30 | C31 | C32 | F1 | 90.0° | 179.9° |
| C30 | C31 | C32 | C33 | 90.0° | 0.1° |
| C31 | C30 | C35 | C34 | 90.0° | 0.6° |
| C30 | C31 | C32 | F2 | 90.0° | 180.0° |
| C31 | C30 | C35 | F4 | 90.0° | 179.7° |
| C31 | C32 | C33 | F2 | 90.0° | 180.0° |
| C31 | C32 | C33 | C34 | 90.0° | 0.1° |
| C32 | C31 | C30 | C35 | 90.0° | 0.3° |
| C31 | C32 | C33 | H42 | 90.0° | 180.0° |
| C32 | C33 | C34 | H42 | 90.0° | 179.9° |
| C32 | C33 | C34 | C35 | 90.0° | 0.3° |
| C33 | C32 | C31 | F1 | 90.0° | 180.0° |
| C32 | C33 | C34 | F3 | 90.0° | 180.0° |
| C33 | C34 | C35 | F3 | 90.0° | 179.7° |
| C33 | C34 | C35 | C30 | 90.0° | 0.6° |
| C34 | C33 | C32 | F2 | 90.0° | 180.0° |
| C33 | C34 | C35 | F4 | 90.0° | 179.7° |
| C34 | C35 | C30 | F4 | 90.0° | 179.8° |
| C35 | C34 | C33 | H42 | 90.0° | 179.7° |
| C35 | C30 | C31 | F1 | 90.0° | 179.8° |
| C30 | C35 | C34 | F3 | 90.0° | 179.7° |
| F1 | C31 | C32 | F2 | 90.0° | 0.1° |
| F2 | C32 | C33 | H42 | 90.0° | 0.0° |
| H42 | C33 | C34 | F3 | 90.0° | 0.0° |
| F3 | C34 | C35 | F4 | 90.0° | 0.1° |
