CNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
| C25 | O8 | sing | 1.36Å | 1.41Å | |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | C26 | sing | 1.47Å | 1.48Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.35Å | 1.36Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.42Å | 1.49Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | O7 | sing | 1.35Å | 1.34Å | |
| C28 | O6 | doub | 1.22Å | 1.19Å | |
| O7 | C29 | sing | 1.43Å | 1.44Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C29 | H293 | sing | 1.09Å | 1.11Å | |
| O8 | C30 | sing | 1.43Å | 1.42Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C19 | C18 | sing | 1.51Å | 1.55Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C18 | N2 | sing | 1.35Å | 1.39Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| N2 | C14 | sing | 1.46Å | 1.48Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C14 | C13 | sing | 1.50Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C13 | O4 | doub | 1.21Å | 1.22Å | |
| C13 | N1 | sing | 1.35Å | 1.34Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| N1 | C10 | sing | 1.47Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C10 | C9 | sing | 1.51Å | 1.57Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| C9 | O1 | doub | 1.21Å | 1.40Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | O2 | sing | 1.34Å | 1.22Å | |
| C12 | O3 | doub | 1.21Å | 1.18Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | S1 | sing | 1.81Å | 1.80Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| S1 | C7 | sing | 1.81Å | 1.80Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | CL1 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 121.0° | 120.1° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| C24 | C25 | C20 | 119.9° | 120.2° |
| C24 | C25 | O8 | 114.4° | 119.9° |
| C23 | C24 | H24 | 119.0° | 120.0° |
| C24 | C23 | C22 | 120.2° | 119.9° |
| C24 | C23 | H23 | 119.9° | 120.1° |
| C20 | C25 | O8 | 125.7° | 119.9° |
| C25 | C20 | C21 | 117.9° | 120.1° |
| C25 | C20 | C19 | 119.1° | 119.9° |
| C25 | O8 | C30 | 120.6° | 106.8° |
| C21 | C20 | C19 | 123.0° | 120.0° |
| C20 | C21 | C22 | 122.1° | 119.9° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C20 | C19 | C18 | 111.3° | 109.5° |
| C20 | C19 | H191 | 111.5° | 109.5° |
| C20 | C19 | H192 | 111.5° | 109.5° |
| C22 | C21 | H21 | 118.6° | 120.1° |
| C21 | C22 | C23 | 119.0° | 119.7° |
| C21 | C22 | C26 | 122.1° | 120.2° |
| C23 | C22 | C26 | 118.9° | 120.1° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C22 | C26 | C27 | 124.9° | 120.0° |
| C22 | C26 | H26 | 122.2° | 120.0° |
| C27 | C26 | H26 | 112.9° | 120.0° |
| C26 | C27 | C28 | 121.6° | 120.0° |
| C26 | C27 | H27 | 114.4° | 120.0° |
| C28 | C27 | H27 | 124.0° | 120.0° |
| C27 | C28 | O7 | 120.0° | 120.0° |
| C27 | C28 | O6 | 117.8° | 120.0° |
| O7 | C28 | O6 | 122.1° | 120.0° |
| C28 | O7 | C29 | 120.1° | 106.9° |
| O7 | C29 | H291 | 108.4° | 109.5° |
| O7 | C29 | H292 | 120.1° | 109.5° |
| O7 | C29 | H293 | 108.4° | 109.4° |
| H291 | C29 | H292 | 108.4° | 109.5° |
| H291 | C29 | H293 | 101.6° | 109.5° |
| H292 | C29 | H293 | 108.4° | 109.4° |
| O8 | C30 | C31 | 108.6° | 109.5° |
| O8 | C30 | H301 | 112.5° | 109.5° |
| O8 | C30 | H302 | 112.6° | 109.4° |
| C31 | C30 | H301 | 112.6° | 109.5° |
| C31 | C30 | H302 | 112.6° | 109.5° |
| C30 | C31 | H311 | 112.6° | 109.5° |
| C30 | C31 | H312 | 108.5° | 109.5° |
| C30 | C31 | H313 | 112.6° | 109.5° |
| H301 | C30 | H302 | 97.9° | 109.4° |
| H311 | C31 | H312 | 112.5° | 109.4° |
| H311 | C31 | H313 | 97.9° | 109.5° |
| H312 | C31 | H313 | 112.5° | 109.5° |
| C18 | C19 | H191 | 111.5° | 109.5° |
| C18 | C19 | H192 | 111.6° | 109.5° |
| C19 | C18 | N2 | 113.9° | 120.0° |
| C19 | C18 | O5 | 121.5° | 120.0° |
| H191 | C19 | H192 | 98.8° | 109.4° |
| N2 | C18 | O5 | 124.6° | 120.0° |
| C18 | N2 | C14 | 122.1° | 120.0° |
| C18 | N2 | HN2 | 115.8° | 120.0° |
| C14 | N2 | HN2 | 122.1° | 120.0° |
| N2 | C14 | C13 | 106.0° | 109.5° |
| N2 | C14 | C15 | 111.8° | 109.5° |
| N2 | C14 | H14 | 110.5° | 109.4° |
| C13 | C14 | C15 | 110.0° | 109.5° |
| C13 | C14 | H14 | 112.2° | 109.5° |
| C14 | C13 | O4 | 121.9° | 120.0° |
| C14 | C13 | N1 | 113.3° | 120.1° |
| C15 | C14 | H14 | 106.5° | 109.4° |
| C14 | C15 | C17 | 113.8° | 109.5° |
| C14 | C15 | C16 | 110.2° | 109.4° |
| C14 | C15 | H15 | 106.0° | 109.4° |
| O4 | C13 | N1 | 124.8° | 119.9° |
| C13 | N1 | C10 | 118.5° | 120.1° |
| C13 | N1 | HN1 | 117.2° | 120.0° |
| C17 | C15 | C16 | 109.8° | 109.5° |
| C17 | C15 | H15 | 106.5° | 109.5° |
| C15 | C17 | H171 | 110.6° | 109.5° |
| C15 | C17 | H172 | 113.9° | 109.5° |
| C15 | C17 | H173 | 110.6° | 109.5° |
| C16 | C15 | H15 | 110.3° | 109.5° |
| C15 | C16 | H161 | 111.9° | 109.5° |
| C15 | C16 | H162 | 110.2° | 109.4° |
| C15 | C16 | H163 | 111.9° | 109.4° |
| H171 | C17 | H172 | 110.6° | 109.5° |
| H171 | C17 | H173 | 99.7° | 109.4° |
| H172 | C17 | H173 | 110.6° | 109.4° |
| H161 | C16 | H162 | 111.9° | 109.6° |
| H161 | C16 | H163 | 98.5° | 109.5° |
| H162 | C16 | H163 | 112.0° | 109.5° |
| C10 | N1 | HN1 | 124.3° | 120.0° |
| N1 | C10 | C9 | 113.7° | 109.5° |
| N1 | C10 | C11 | 106.0° | 109.5° |
| N1 | C10 | H10 | 110.1° | 109.4° |
| C9 | C10 | C11 | 112.6° | 109.5° |
| C9 | C10 | H10 | 103.2° | 109.5° |
| C10 | C9 | C8 | 113.2° | 120.1° |
| C10 | C9 | O1 | 106.5° | 120.0° |
| C11 | C10 | H10 | 111.3° | 109.5° |
| C10 | C11 | C12 | 115.7° | 109.5° |
| C10 | C11 | H111 | 109.9° | 109.5° |
| C10 | C11 | H112 | 109.9° | 109.5° |
| C8 | C9 | O1 | 108.2° | 120.0° |
| C9 | C8 | S1 | 111.6° | 109.6° |
| C9 | C8 | H81 | 111.4° | 109.5° |
| C9 | C8 | H82 | 111.5° | 109.4° |
| C12 | C11 | H111 | 109.9° | 109.5° |
| C12 | C11 | H112 | 109.9° | 109.5° |
| C11 | C12 | O2 | 119.2° | 120.0° |
| C11 | C12 | O3 | 120.7° | 120.0° |
| H111 | C11 | H112 | 100.3° | 109.4° |
| O2 | C12 | O3 | 120.0° | 120.0° |
| C12 | O2 | HO2 | 119.2° | 120.0° |
| S1 | C8 | H81 | 111.4° | 109.5° |
| S1 | C8 | H82 | 111.4° | 109.4° |
| C8 | S1 | C7 | 104.8° | 100.1° |
| H81 | C8 | H82 | 98.9° | 109.4° |
| S1 | C7 | C6 | 110.1° | 109.5° |
| S1 | C7 | H71 | 112.0° | 109.5° |
| S1 | C7 | H72 | 112.0° | 109.5° |
| C6 | C7 | H71 | 112.0° | 109.5° |
| C6 | C7 | H72 | 112.0° | 109.5° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C7 | C6 | C1 | 124.5° | 120.1° |
| H71 | C7 | H72 | 98.4° | 109.4° |
| C5 | C6 | C1 | 116.0° | 119.9° |
| C6 | C5 | C4 | 122.7° | 120.0° |
| C6 | C5 | F1 | 120.8° | 120.1° |
| C6 | C1 | C2 | 121.3° | 120.1° |
| C6 | C1 | CL1 | 123.3° | 120.0° |
| C4 | C5 | F1 | 116.4° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | H2 | 119.6° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C2 | C1 | CL1 | 115.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C25 | C20 | O8 | 179.9° | 179.8° |
| C24 | C25 | C20 | C21 | 0.2° | 0.5° |
| C24 | C25 | C20 | C19 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.2° | 0.0° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C25 | O8 | C30 | 81.7° | 0.1° |
| C23 | C24 | C25 | C20 | 0.2° | 0.2° |
| C23 | C24 | C25 | O8 | 179.7° | 180.0° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | C26 | 179.8° | 180.0° |
| H24 | C24 | C25 | C20 | 179.8° | 179.8° |
| H24 | C24 | C25 | O8 | 0.3° | 0.0° |
| H24 | C24 | C23 | C22 | 179.8° | 180.0° |
| H24 | C24 | C23 | H23 | 0.2° | 0.0° |
| C25 | C20 | C21 | C19 | 179.8° | 179.5° |
| C25 | C20 | C21 | C22 | 0.3° | 0.5° |
| C25 | C20 | C21 | H21 | 179.7° | 179.7° |
| C20 | C25 | O8 | C30 | 98.4° | 179.7° |
| C25 | C20 | C19 | C18 | 101.9° | 90.5° |
| C25 | C20 | C19 | H191 | 132.9° | 29.5° |
| C25 | C20 | C19 | H192 | 23.4° | 149.5° |
| O8 | C25 | C20 | C21 | 179.7° | 179.7° |
| O8 | C25 | C20 | C19 | 0.1° | 0.2° |
| C25 | O8 | C30 | C31 | 179.0° | 180.0° |
| C25 | O8 | C30 | H301 | 55.7° | 60.0° |
| C25 | O8 | C30 | H302 | 53.7° | 59.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.3° | 0.3° |
| C20 | C21 | C22 | C26 | 179.8° | 179.7° |
| C21 | C20 | C19 | C18 | 78.3° | 90.0° |
| C21 | C20 | C19 | H191 | 46.9° | 150.0° |
| C21 | C20 | C19 | H192 | 156.4° | 30.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 0.1° | 0.2° |
| C20 | C19 | C18 | H191 | 125.2° | 120.0° |
| C20 | C19 | C18 | H192 | 125.3° | 120.0° |
| C20 | C19 | H191 | H192 | 117.4° | 120.0° |
| C20 | C19 | C18 | N2 | 91.2° | 180.0° |
| C20 | C19 | C18 | O5 | 89.3° | 0.0° |
| C21 | C22 | C23 | C26 | 179.5° | 180.0° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C21 | C22 | C26 | C27 | 41.6° | 180.0° |
| C21 | C22 | C26 | H26 | 138.4° | 0.0° |
| H21 | C21 | C22 | C23 | 179.7° | 179.9° |
| H21 | C21 | C22 | C26 | 0.2° | 0.1° |
| C23 | C22 | C26 | C27 | 138.9° | 0.0° |
| C23 | C22 | C26 | H26 | 41.1° | 180.0° |
| C26 | C22 | C23 | H23 | 0.2° | 0.0° |
| C22 | C26 | C27 | H26 | 180.0° | 180.0° |
| C22 | C26 | C27 | C28 | 179.9° | 180.0° |
| C22 | C26 | C27 | H27 | 0.1° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | O7 | 0.2° | 179.9° |
| C26 | C27 | C28 | O6 | 180.0° | 0.0° |
| H26 | C26 | C27 | C28 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 179.9° | 179.9° |
| C27 | C28 | O7 | O6 | 179.8° | 179.9° |
| C27 | C28 | O7 | C29 | 179.8° | 180.0° |
| H27 | C27 | C28 | O7 | 179.8° | 0.0° |
| H27 | C27 | C28 | O6 | 0.0° | 179.9° |
| C28 | O7 | C29 | H291 | 54.7° | 180.0° |
| C28 | O7 | C29 | H292 | 180.0° | 59.9° |
| C28 | O7 | C29 | H293 | 54.7° | 60.0° |
| O6 | C28 | O7 | C29 | 0.0° | 0.1° |
| O7 | C29 | H291 | H292 | 131.9° | 120.1° |
| O7 | C29 | H291 | H293 | 114.1° | 120.0° |
| O7 | C29 | H292 | H293 | 125.3° | 119.9° |
| H291 | C29 | H292 | H293 | 109.5° | 120.0° |
| O8 | C30 | C31 | H301 | 125.2° | 120.0° |
| O8 | C30 | C31 | H302 | 125.3° | 120.0° |
| O8 | C30 | H301 | H302 | 118.5° | 119.9° |
| O8 | C30 | C31 | H311 | 54.8° | 180.0° |
| O8 | C30 | C31 | H312 | 180.0° | 60.0° |
| O8 | C30 | C31 | H313 | 54.8° | 60.0° |
| C31 | C30 | H301 | H302 | 118.5° | 120.0° |
| C30 | C31 | H311 | H312 | 123.0° | 120.0° |
| C30 | C31 | H311 | H313 | 118.5° | 120.1° |
| C30 | C31 | H312 | H313 | 125.3° | 120.0° |
| H301 | C30 | C31 | H311 | NaN° | 60.0° |
| H301 | C30 | C31 | H312 | 54.7° | 60.0° |
| H301 | C30 | C31 | H313 | 70.5° | 180.0° |
| H302 | C30 | C31 | H311 | 70.5° | 60.0° |
| H302 | C30 | C31 | H312 | 54.7° | 180.0° |
| H302 | C30 | C31 | H313 | 180.0° | 60.0° |
| H311 | C31 | H312 | H313 | 109.5° | 120.0° |
| C18 | C19 | H191 | H192 | 117.5° | 120.0° |
| C19 | C18 | N2 | O5 | 179.4° | 180.0° |
| C19 | C18 | N2 | C14 | 179.4° | 180.0° |
| C19 | C18 | N2 | HN2 | 0.6° | 0.0° |
| H191 | C19 | C18 | N2 | 143.5° | 60.0° |
| H191 | C19 | C18 | O5 | 36.0° | 120.0° |
| H192 | C19 | C18 | N2 | 34.0° | 60.0° |
| H192 | C19 | C18 | O5 | 145.4° | 120.0° |
| C18 | N2 | C14 | HN2 | 180.0° | 179.9° |
| C18 | N2 | C14 | C13 | 76.6° | 150.0° |
| C18 | N2 | C14 | C15 | 163.5° | 89.9° |
| C18 | N2 | C14 | H14 | 45.2° | 30.0° |
| O5 | C18 | N2 | C14 | 0.0° | 0.1° |
| O5 | C18 | N2 | HN2 | 180.0° | 180.0° |
| N2 | C14 | C13 | C15 | 121.1° | 120.0° |
| N2 | C14 | C13 | H14 | 120.6° | 120.0° |
| N2 | C14 | C15 | H14 | 120.7° | 119.9° |
| N2 | C14 | C13 | O4 | 1.4° | 16.8° |
| N2 | C14 | C13 | N1 | 178.3° | 163.1° |
| N2 | C14 | C15 | C17 | 59.8° | 65.7° |
| N2 | C14 | C15 | C16 | 64.0° | 54.3° |
| N2 | C14 | C15 | H15 | 176.6° | 174.2° |
| HN2 | N2 | C14 | C13 | 103.4° | 30.1° |
| HN2 | N2 | C14 | C15 | 16.5° | 90.0° |
| HN2 | N2 | C14 | H14 | 134.9° | 150.1° |
| C13 | C14 | C15 | H14 | 121.8° | 120.0° |
| C14 | C13 | O4 | N1 | 179.7° | 179.9° |
| C13 | C14 | C15 | C17 | 57.7° | 174.2° |
| C13 | C14 | C15 | C16 | 178.4° | 65.8° |
| C13 | C14 | C15 | H15 | 59.0° | 54.2° |
| C14 | C13 | N1 | C10 | 179.6° | 174.5° |
| C14 | C13 | N1 | HN1 | 0.4° | 5.5° |
| C15 | C14 | C13 | O4 | 119.6° | 103.3° |
| C15 | C14 | C13 | N1 | 60.7° | 76.8° |
| C14 | C15 | C17 | C16 | 124.1° | 120.0° |
| C14 | C15 | C17 | H15 | 116.4° | 120.0° |
| C14 | C15 | C16 | H15 | 116.7° | 119.9° |
| C14 | C15 | C17 | H171 | 54.8° | 180.0° |
| C14 | C15 | C17 | H172 | 180.0° | 60.0° |
| C14 | C15 | C17 | H173 | 54.7° | 60.0° |
| C14 | C15 | C16 | H161 | 54.8° | 55.6° |
| C14 | C15 | C16 | H162 | 180.0° | 64.5° |
| C14 | C15 | C16 | H163 | 54.7° | 175.6° |
| H14 | C14 | C13 | O4 | 122.1° | 136.8° |
| H14 | C14 | C13 | N1 | 57.6° | 43.1° |
| H14 | C14 | C15 | C17 | 179.5° | 54.2° |
| H14 | C14 | C15 | C16 | 56.7° | 174.2° |
| H14 | C14 | C15 | H15 | 62.7° | 65.8° |
| O4 | C13 | N1 | C10 | 0.7° | 5.4° |
| O4 | C13 | N1 | HN1 | 179.3° | 174.6° |
| C13 | N1 | C10 | HN1 | 180.0° | 179.9° |
| C13 | N1 | C10 | C9 | 137.2° | 107.5° |
| C13 | N1 | C10 | C11 | 98.6° | 132.5° |
| C13 | N1 | C10 | H10 | 21.9° | 12.5° |
| C17 | C15 | C16 | H15 | 117.1° | 120.0° |
| C15 | C17 | H171 | H172 | 127.1° | 120.1° |
| C15 | C17 | H171 | H173 | 116.5° | 120.0° |
| C15 | C17 | H172 | H173 | 125.3° | 120.0° |
| C17 | C15 | C16 | H161 | 71.4° | 64.4° |
| C17 | C15 | C16 | H162 | 53.8° | 175.5° |
| C17 | C15 | C16 | H163 | 179.1° | 55.5° |
| C16 | C15 | C17 | H171 | 178.8° | 60.0° |
| C16 | C15 | C17 | H172 | 55.9° | 179.9° |
| C16 | C15 | C17 | H173 | 69.3° | 60.0° |
| C15 | C16 | H161 | H162 | 124.3° | 120.0° |
| C15 | C16 | H161 | H163 | 117.9° | 119.9° |
| C15 | C16 | H162 | H163 | 125.3° | 119.9° |
| H15 | C15 | C17 | H171 | 61.7° | 60.0° |
| H15 | C15 | C17 | H172 | 63.5° | 60.0° |
| H15 | C15 | C17 | H173 | 171.2° | 180.0° |
| H15 | C15 | C16 | H161 | 171.5° | 175.5° |
| H15 | C15 | C16 | H162 | 63.3° | 55.4° |
| H15 | C15 | C16 | H163 | 62.0° | 64.5° |
| H171 | C17 | H172 | H173 | 109.5° | 119.9° |
| H161 | C16 | H162 | H163 | 109.5° | 120.1° |
| N1 | C10 | C9 | C11 | 120.6° | 120.0° |
| N1 | C10 | C9 | H10 | 119.3° | 120.0° |
| N1 | C10 | C11 | H10 | 119.7° | 119.9° |
| N1 | C10 | C9 | C8 | 57.3° | 150.0° |
| N1 | C10 | C9 | O1 | 176.1° | 30.0° |
| N1 | C10 | C11 | C12 | 134.2° | 60.1° |
| N1 | C10 | C11 | H111 | 100.6° | 59.9° |
| N1 | C10 | C11 | H112 | 8.9° | 179.8° |
| HN1 | N1 | C10 | C9 | 42.9° | 72.4° |
| HN1 | N1 | C10 | C11 | 81.4° | 47.6° |
| HN1 | N1 | C10 | H10 | 158.1° | 167.6° |
| C9 | C10 | C11 | H10 | 115.3° | 120.0° |
| C10 | C9 | C8 | O1 | 117.7° | 180.0° |
| C9 | C10 | C11 | C12 | 100.9° | 179.8° |
| C9 | C10 | C11 | H111 | 24.4° | 60.1° |
| C9 | C10 | C11 | H112 | 133.9° | 59.8° |
| C10 | C9 | C8 | S1 | 177.5° | 180.0° |
| C10 | C9 | C8 | H81 | 52.3° | 59.9° |
| C10 | C9 | C8 | H82 | 57.2° | 60.0° |
| C11 | C10 | C9 | C8 | 177.9° | 90.0° |
| C11 | C10 | C9 | O1 | 63.3° | 90.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H112 | 115.7° | 120.0° |
| C10 | C11 | C12 | O2 | 176.1° | 177.3° |
| C10 | C11 | C12 | O3 | 4.3° | 2.7° |
| H10 | C10 | C9 | C8 | 62.0° | 30.1° |
| H10 | C10 | C9 | O1 | 56.8° | 150.0° |
| H10 | C10 | C11 | C12 | 14.4° | 59.8° |
| H10 | C10 | C11 | H111 | 139.7° | 179.8° |
| H10 | C10 | C11 | H112 | 110.8° | 60.2° |
| C9 | C8 | S1 | H81 | 125.3° | 120.1° |
| C9 | C8 | S1 | H82 | 125.3° | 120.0° |
| C9 | C8 | H81 | H82 | 117.3° | 119.9° |
| C9 | C8 | S1 | C7 | 179.4° | 180.0° |
| O1 | C9 | C8 | S1 | 59.8° | 0.0° |
| O1 | C9 | C8 | H81 | 65.5° | 120.0° |
| O1 | C9 | C8 | H82 | 174.9° | 120.0° |
| C12 | C11 | H111 | H112 | 115.7° | 120.0° |
| C11 | C12 | O2 | O3 | 179.7° | 179.9° |
| C11 | C12 | O2 | HO2 | 180.0° | 180.0° |
| H111 | C11 | C12 | O2 | 58.6° | 57.2° |
| H111 | C11 | C12 | O3 | 121.0° | 122.7° |
| H112 | C11 | C12 | O2 | 50.8° | 62.7° |
| H112 | C11 | C12 | O3 | 129.5° | 117.3° |
| O3 | C12 | O2 | HO2 | 0.3° | 0.0° |
| S1 | C8 | H81 | H82 | 117.3° | 119.9° |
| C8 | S1 | C7 | C6 | 176.8° | 179.9° |
| C8 | S1 | C7 | H71 | 51.5° | 60.0° |
| C8 | S1 | C7 | H72 | 57.9° | 60.0° |
| H81 | C8 | S1 | C7 | 54.1° | 59.9° |
| H82 | C8 | S1 | C7 | 55.3° | 60.0° |
| S1 | C7 | C6 | H71 | 125.3° | 120.0° |
| S1 | C7 | C6 | H72 | 125.3° | 120.0° |
| S1 | C7 | H71 | H72 | 117.9° | 120.0° |
| S1 | C7 | C6 | C5 | 130.5° | 90.0° |
| S1 | C7 | C6 | C1 | 49.6° | 90.3° |
| C6 | C7 | H71 | H72 | 117.9° | 120.0° |
| C7 | C6 | C5 | C1 | 179.9° | 179.6° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C7 | C6 | C5 | F1 | 0.1° | 0.1° |
| C7 | C6 | C1 | C2 | 179.6° | 179.8° |
| C7 | C6 | C1 | CL1 | 0.2° | 0.3° |
| H71 | C7 | C6 | C5 | 5.2° | 150.0° |
| H71 | C7 | C6 | C1 | 174.9° | 29.6° |
| H72 | C7 | C6 | C5 | 104.3° | 30.0° |
| H72 | C7 | C6 | C1 | 75.6° | 149.6° |
| C6 | C5 | C4 | F1 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | CL1 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C1 | C6 | C5 | F1 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.6° |
| C6 | C1 | C2 | CL1 | 179.8° | 179.5° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| F1 | C5 | C4 | C3 | 179.9° | 180.0° |
| F1 | C5 | C4 | H4 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.3° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| H4 | C4 | C3 | C2 | 179.8° | 180.0° |
| H4 | C4 | C3 | H3 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | CL1 | 179.9° | 180.0° |
| H3 | C3 | C2 | C1 | 179.8° | 179.8° |
| H3 | C3 | C2 | H2 | 0.2° | 0.0° |
| H2 | C2 | C1 | CL1 | 0.1° | 0.2° |
