QFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.52Å | 1.54Å | |
| C | C27 | sing | 1.52Å | 1.53Å | |
| C | C5 | sing | 1.51Å | 1.53Å | |
| C | H | sing | 1.10Å | 1.10Å | |
| O | C27 | sing | 1.44Å | 1.43Å | |
| O | C3 | sing | 1.43Å | 1.45Å | |
| C5 | O4 | sing | 1.41Å | 1.44Å | |
| C5 | C3 | sing | 1.51Å | 1.55Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| O4 | C4 | sing | 1.37Å | 1.34Å | |
| C4 | N1 | sing | 1.38Å | 1.35Å | |
| C4 | O5 | doub | 1.23Å | 1.22Å | |
| N1 | C6 | sing | 1.45Å | 1.44Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C6 | C8 | sing | 1.54Å | 1.55Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| C7 | C15 | sing | 1.53Å | 1.55Å | |
| C7 | O6 | sing | 1.43Å | 1.42Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C15 | N2 | sing | 1.48Å | 1.48Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N2 | S | sing | 1.73Å | 1.70Å | |
| N2 | C16 | sing | 1.49Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C17 | C24 | sing | 1.53Å | 1.54Å | |
| C17 | C25 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.10Å | 1.10Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C24 | H243 | sing | 1.10Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C25 | H253 | sing | 1.10Å | 1.10Å | |
| S | O7 | doub | 1.45Å | 1.49Å | |
| S | C18 | sing | 1.77Å | 1.75Å | |
| S | O8 | doub | 1.45Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | O1 | sing | 1.36Å | 1.40Å | |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C12 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C14 | O40 | sing | 1.36Å | 1.39Å | |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| O40 | C41 | sing | 1.43Å | 1.42Å | |
| C41 | P42 | sing | 1.79Å | 1.82Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.10Å | 1.10Å | |
| P42 | O43 | doub | 1.50Å | 1.60Å | |
| P42 | O45 | sing | 1.62Å | 1.60Å | |
| P42 | O44 | sing | 1.62Å | 1.48Å | |
| O45 | HO45 | sing | 0.98Å | 0.95Å | |
| O44 | HO44 | sing | 0.98Å | 0.95Å | |
| C13 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| C27 | O9 | sing | 1.43Å | 1.43Å | |
| C27 | H27 | sing | 1.10Å | 1.10Å | |
| O9 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.10Å | 1.10Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C27 | 103.3° | 102.9° |
| C1 | C | C5 | 113.3° | 116.7° |
| C1 | C | H | 109.2° | 109.1° |
| C | C1 | C2 | 105.2° | 101.8° |
| C | C1 | H11A | 110.9° | 113.3° |
| C | C1 | H12A | 111.8° | 111.6° |
| C27 | C | C5 | 102.9° | 103.2° |
| C27 | C | H | 118.6° | 111.9° |
| C | C27 | O | 109.7° | 107.4° |
| C | C27 | O9 | 106.9° | 107.6° |
| C | C27 | H27 | 111.6° | 112.5° |
| C5 | C | H | 109.4° | 112.5° |
| C | C5 | O4 | 111.5° | 113.7° |
| C | C5 | C3 | 104.4° | 102.6° |
| C | C5 | H5 | 110.3° | 109.9° |
| C27 | O | C3 | 108.4° | 108.9° |
| O | C27 | O9 | 111.3° | 112.2° |
| O | C27 | H27 | 107.2° | 108.1° |
| O | C3 | C5 | 108.4° | 106.4° |
| O | C3 | H31 | 109.8° | 109.4° |
| O | C3 | H32 | 110.1° | 108.8° |
| O4 | C5 | C3 | 105.5° | 111.7° |
| O4 | C5 | H5 | 109.3° | 109.0° |
| C5 | O4 | C4 | 117.2° | 115.8° |
| C3 | C5 | H5 | 115.8° | 109.9° |
| C5 | C3 | H31 | 109.8° | 112.1° |
| C5 | C3 | H32 | 110.1° | 112.5° |
| O4 | C4 | N1 | 108.1° | 109.5° |
| O4 | C4 | O5 | 126.2° | 124.6° |
| N1 | C4 | O5 | 125.6° | 125.9° |
| C4 | N1 | C6 | 121.5° | 123.6° |
| C4 | N1 | HN1 | 119.3° | 118.2° |
| C6 | N1 | HN1 | 119.2° | 118.2° |
| N1 | C6 | C8 | 110.1° | 108.8° |
| N1 | C6 | C7 | 105.3° | 110.7° |
| N1 | C6 | H6 | 112.0° | 105.5° |
| C8 | C6 | C7 | 110.2° | 113.6° |
| C8 | C6 | H6 | 107.3° | 109.3° |
| C6 | C8 | C9 | 111.6° | 114.0° |
| C6 | C8 | H81 | 108.7° | 110.3° |
| C6 | C8 | H82 | 108.3° | 109.5° |
| C7 | C6 | H6 | 111.9° | 108.5° |
| C6 | C7 | C15 | 111.9° | 112.4° |
| C6 | C7 | O6 | 107.3° | 109.2° |
| C6 | C7 | H7 | 109.6° | 109.1° |
| C15 | C7 | O6 | 110.1° | 109.4° |
| C15 | C7 | H7 | 106.7° | 109.4° |
| C7 | C15 | N2 | 109.2° | 109.8° |
| C7 | C15 | H151 | 109.6° | 111.6° |
| C7 | C15 | H152 | 109.6° | 111.1° |
| O6 | C7 | H7 | 111.4° | 107.3° |
| C7 | O6 | HO6 | 109.5° | 106.4° |
| N2 | C15 | H151 | 109.5° | 107.6° |
| N2 | C15 | H152 | 109.6° | 107.7° |
| C15 | N2 | S | 112.5° | 117.9° |
| C15 | N2 | C16 | 107.3° | 112.1° |
| H151 | C15 | H152 | 109.3° | 109.0° |
| S | N2 | C16 | 111.0° | 117.7° |
| N2 | S | O7 | 109.3° | 109.3° |
| N2 | S | C18 | 110.6° | 102.6° |
| N2 | S | O8 | 108.3° | 109.6° |
| N2 | C16 | C17 | 112.6° | 111.8° |
| N2 | C16 | H161 | 108.4° | 108.5° |
| N2 | C16 | H162 | 107.7° | 108.2° |
| C17 | C16 | H161 | 108.4° | 110.6° |
| C17 | C16 | H162 | 107.7° | 110.0° |
| C16 | C17 | C24 | 110.7° | 112.3° |
| C16 | C17 | C25 | 108.9° | 112.0° |
| C16 | C17 | H17 | 108.4° | 107.0° |
| H161 | C16 | H162 | 112.0° | 107.6° |
| C24 | C17 | C25 | 107.3° | 110.6° |
| C24 | C17 | H17 | 110.0° | 107.2° |
| C17 | C24 | H241 | 109.5° | 111.9° |
| C17 | C24 | H242 | 109.5° | 110.5° |
| C17 | C24 | H243 | 109.5° | 110.8° |
| C25 | C17 | H17 | 111.7° | 107.4° |
| C17 | C25 | H251 | 109.5° | 111.8° |
| C17 | C25 | H252 | 109.5° | 110.5° |
| C17 | C25 | H253 | 109.4° | 110.8° |
| H241 | C24 | H242 | 109.4° | 107.6° |
| H241 | C24 | H243 | 109.4° | 108.2° |
| H242 | C24 | H243 | 109.5° | 107.7° |
| H251 | C25 | H252 | 109.5° | 107.7° |
| H251 | C25 | H253 | 109.5° | 108.1° |
| H252 | C25 | H253 | 109.5° | 107.7° |
| O7 | S | C18 | 109.9° | 107.2° |
| O7 | S | O8 | 109.5° | 119.5° |
| C18 | S | O8 | 109.2° | 107.3° |
| S | C18 | C19 | 120.2° | 119.2° |
| S | C18 | C23 | 120.1° | 119.0° |
| C19 | C18 | C23 | 119.7° | 121.8° |
| C18 | C19 | C20 | 120.1° | 119.1° |
| C18 | C19 | H19 | 120.0° | 121.4° |
| C18 | C23 | C22 | 120.1° | 119.1° |
| C18 | C23 | H23 | 120.0° | 121.6° |
| C20 | C19 | H19 | 119.9° | 119.5° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C19 | C20 | H20 | 119.7° | 119.6° |
| C21 | C20 | H20 | 119.7° | 120.4° |
| C20 | C21 | O1 | 119.7° | 120.0° |
| C20 | C21 | C22 | 119.2° | 120.0° |
| O1 | C21 | C22 | 121.1° | 120.0° |
| C21 | O1 | C26 | 116.3° | 117.1° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.3° |
| O1 | C26 | H261 | 109.5° | 109.5° |
| O1 | C26 | H262 | 109.5° | 109.5° |
| O1 | C26 | H263 | 109.5° | 109.0° |
| H261 | C26 | H262 | 109.5° | 110.1° |
| H261 | C26 | H263 | 109.5° | 109.3° |
| H262 | C26 | H263 | 109.5° | 109.4° |
| C23 | C22 | H22 | 119.8° | 119.7° |
| C22 | C23 | H23 | 120.0° | 119.3° |
| C9 | C8 | H81 | 108.8° | 110.1° |
| C9 | C8 | H82 | 108.3° | 107.7° |
| C8 | C9 | C10 | 120.2° | 119.4° |
| C8 | C9 | C11 | 119.7° | 119.4° |
| H81 | C8 | H82 | 111.2° | 104.8° |
| C10 | C9 | C11 | 120.2° | 121.3° |
| C9 | C10 | C12 | 119.8° | 119.4° |
| C9 | C10 | H10 | 120.1° | 121.1° |
| C9 | C11 | C13 | 120.0° | 119.4° |
| C9 | C11 | H11 | 120.0° | 121.2° |
| C12 | C10 | H10 | 120.1° | 119.5° |
| C10 | C12 | C14 | 120.0° | 120.0° |
| C10 | C12 | H12 | 120.0° | 119.7° |
| C14 | C12 | H12 | 120.0° | 120.4° |
| C12 | C14 | O40 | 120.1° | 120.0° |
| C12 | C14 | C13 | 119.9° | 120.0° |
| O40 | C14 | C13 | 119.9° | 120.0° |
| C14 | O40 | C41 | 113.1° | 117.1° |
| C14 | C13 | C11 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.3° |
| O40 | C41 | P42 | 109.9° | 104.7° |
| O40 | C41 | H411 | 109.3° | 110.9° |
| O40 | C41 | H412 | 109.2° | 111.0° |
| P42 | C41 | H411 | 109.3° | 109.3° |
| P42 | C41 | H412 | 109.2° | 109.8° |
| C41 | P42 | O43 | 109.8° | 114.8° |
| C41 | P42 | O45 | 109.7° | 103.2° |
| C41 | P42 | O44 | 108.4° | 103.6° |
| H411 | C41 | H412 | 109.9° | 110.9° |
| O43 | P42 | O45 | 108.9° | 115.1° |
| O43 | P42 | O44 | 109.8° | 115.2° |
| O45 | P42 | O44 | 110.1° | 103.3° |
| P42 | O45 | HO45 | 109.5° | 118.9° |
| P42 | O44 | HO44 | 109.5° | 119.0° |
| C11 | C13 | H13 | 120.0° | 119.7° |
| C13 | C11 | H11 | 120.0° | 119.5° |
| H31 | C3 | H32 | 108.7° | 107.5° |
| O9 | C27 | H27 | 110.0° | 109.1° |
| C27 | O9 | C2 | 107.2° | 108.5° |
| O9 | C2 | C1 | 105.4° | 106.2° |
| O9 | C2 | H21 | 110.9° | 109.8° |
| O9 | C2 | H22A | 111.7° | 108.0° |
| C1 | C2 | H21 | 110.8° | 112.8° |
| C1 | C2 | H22A | 111.7° | 111.3° |
| C2 | C1 | H11A | 110.9° | 112.7° |
| C2 | C1 | H12A | 111.8° | 109.6° |
| H21 | C2 | H22A | 106.4° | 108.7° |
| H11A | C1 | H12A | 106.2° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C27 | C5 | 118.1° | 121.9° |
| C1 | C | C27 | H | 120.9° | 117.0° |
| C1 | C | C5 | H | 122.1° | 127.2° |
| C1 | C | C27 | O | 142.0° | 99.2° |
| C1 | C | C5 | O4 | 20.7° | 41.1° |
| C1 | C | C5 | C3 | 134.2° | 79.6° |
| C1 | C | C5 | H5 | 100.8° | 163.6° |
| C1 | C | C27 | O9 | 21.1° | 21.8° |
| C1 | C | C27 | H27 | 99.2° | 142.0° |
| C | C1 | C2 | O9 | 19.4° | 34.8° |
| C | C1 | C2 | H11A | 120.0° | 121.7° |
| C | C1 | C2 | H12A | 121.6° | 118.2° |
| C | C1 | C2 | H21 | 139.4° | 155.0° |
| C | C1 | C2 | H22A | 102.2° | 82.5° |
| C | C1 | H11A | H12A | 121.7° | 124.0° |
| C27 | C | C5 | H | 127.0° | 120.8° |
| C | C27 | O | O9 | 118.2° | 118.1° |
| C | C27 | O | H27 | 121.4° | 121.6° |
| C | C27 | O | C3 | 14.2° | 2.8° |
| C27 | C | C5 | O4 | 90.1° | 153.2° |
| C27 | C | C5 | C3 | 23.4° | 32.4° |
| C27 | C | C5 | H5 | 148.4° | 84.4° |
| C | C27 | O9 | H27 | 121.4° | 122.3° |
| C | C27 | O9 | C2 | 35.0° | 0.2° |
| C27 | C | C1 | C2 | 0.9° | 33.5° |
| C27 | C | C1 | H11A | 119.1° | 154.8° |
| C27 | C | C1 | H12A | 122.5° | 83.3° |
| C5 | C | C27 | O | 23.9° | 22.6° |
| C | C5 | C3 | O | 16.3° | 31.9° |
| C | C5 | O4 | C3 | 112.8° | 115.5° |
| C | C5 | O4 | H5 | 122.1° | 122.9° |
| C | C5 | C3 | H5 | 121.4° | 116.8° |
| C | C5 | O4 | C4 | 106.3° | 63.0° |
| C | C5 | C3 | H31 | 103.7° | 151.6° |
| C | C5 | C3 | H32 | 136.7° | 87.1° |
| C5 | C | C27 | O9 | 97.0° | 143.7° |
| C5 | C | C27 | H27 | 142.6° | 96.1° |
| C5 | C | C1 | C2 | 109.7° | 145.7° |
| C5 | C | C1 | H11A | 130.3° | 93.0° |
| C5 | C | C1 | H12A | 11.9° | 28.9° |
| H | C | C27 | O | 97.1° | 143.8° |
| H | C | C5 | O4 | 142.8° | 86.1° |
| H | C | C5 | C3 | 103.7° | 153.2° |
| H | C | C5 | H5 | 21.3° | 36.4° |
| H | C | C27 | O9 | 142.0° | 95.2° |
| H | C | C27 | H27 | 21.7° | 25.0° |
| H | C | C1 | C2 | 128.0° | 85.4° |
| H | C | C1 | H11A | 8.0° | 35.9° |
| H | C | C1 | H12A | 110.4° | 157.8° |
| C27 | O | C3 | C5 | 1.6° | 18.4° |
| C27 | O | C3 | H31 | 118.4° | 139.7° |
| C27 | O | C3 | H32 | 122.0° | 103.1° |
| O | C27 | O9 | H27 | 118.7° | 119.7° |
| O | C27 | O9 | C2 | 154.9° | 117.8° |
| O | C3 | C5 | O4 | 101.4° | 154.0° |
| O | C3 | C5 | H31 | 120.0° | 119.6° |
| O | C3 | C5 | H32 | 120.4° | 119.0° |
| O | C3 | C5 | H5 | 137.7° | 84.9° |
| O | C3 | H31 | H32 | 120.4° | 118.0° |
| C3 | O | C27 | O9 | 104.0° | 120.9° |
| C3 | O | C27 | H27 | 135.7° | 118.8° |
| O4 | C5 | C3 | H5 | 121.0° | 121.1° |
| C5 | O4 | C4 | N1 | 179.0° | 180.0° |
| C5 | O4 | C4 | O5 | 0.3° | 0.0° |
| O4 | C5 | C3 | H31 | 138.7° | 86.4° |
| O4 | C5 | C3 | H32 | 19.1° | 35.0° |
| C3 | C5 | O4 | C4 | 140.9° | 178.4° |
| C5 | C3 | H31 | H32 | 120.4° | 124.1° |
| H5 | C5 | O4 | C4 | 15.8° | 60.0° |
| H5 | C5 | C3 | H31 | 17.7° | 34.7° |
| H5 | C5 | C3 | H32 | 101.9° | 156.1° |
| O4 | C4 | N1 | O5 | 179.2° | 179.9° |
| O4 | C4 | N1 | C6 | 179.8° | 180.0° |
| O4 | C4 | N1 | HN1 | 0.3° | 0.1° |
| C4 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C4 | N1 | C6 | C8 | 120.2° | 117.3° |
| C4 | N1 | C6 | C7 | 121.0° | 117.1° |
| C4 | N1 | C6 | H6 | 0.9° | 0.1° |
| O5 | C4 | N1 | C6 | 0.5° | 0.1° |
| O5 | C4 | N1 | HN1 | 179.5° | 180.0° |
| N1 | C6 | C8 | C7 | 115.8° | 123.8° |
| N1 | C6 | C8 | H6 | 122.1° | 114.8° |
| N1 | C6 | C7 | H6 | 122.0° | 115.4° |
| N1 | C6 | C7 | C15 | 172.8° | 61.2° |
| N1 | C6 | C7 | O6 | 66.4° | 60.3° |
| N1 | C6 | C7 | H7 | 54.7° | 177.3° |
| N1 | C6 | C8 | C9 | 51.1° | 74.8° |
| N1 | C6 | C8 | H81 | 171.1° | 49.6° |
| N1 | C6 | C8 | H82 | 68.0° | 164.5° |
| HN1 | N1 | C6 | C8 | 59.9° | 62.8° |
| HN1 | N1 | C6 | C7 | 58.9° | 62.8° |
| HN1 | N1 | C6 | H6 | 179.1° | 180.0° |
| C8 | C6 | C7 | H6 | 119.3° | 121.9° |
| C8 | C6 | C7 | C15 | 68.4° | 61.5° |
| C8 | C6 | C7 | O6 | 52.3° | 176.9° |
| C8 | C6 | C7 | H7 | 173.4° | 60.0° |
| C6 | C8 | C9 | H81 | 120.0° | 124.5° |
| C6 | C8 | C9 | H82 | 119.1° | 121.7° |
| C6 | C8 | H81 | H82 | 119.1° | 117.8° |
| C6 | C8 | C9 | C10 | 77.3° | 90.0° |
| C6 | C8 | C9 | C11 | 102.8° | 90.0° |
| C6 | C7 | C15 | O6 | 119.1° | 121.4° |
| C6 | C7 | C15 | H7 | 119.9° | 121.3° |
| C6 | C7 | O6 | H7 | 119.9° | 118.1° |
| C6 | C7 | C15 | N2 | 64.1° | 179.2° |
| C6 | C7 | C15 | H151 | 175.9° | 60.0° |
| C6 | C7 | C15 | H152 | 56.0° | 61.8° |
| C6 | C7 | O6 | HO6 | 131.1° | 79.5° |
| C7 | C6 | C8 | C9 | 166.9° | 161.4° |
| C7 | C6 | C8 | H81 | 73.1° | 74.2° |
| C7 | C6 | C8 | H82 | 47.8° | 40.6° |
| H6 | C6 | C7 | C15 | 50.9° | 176.6° |
| H6 | C6 | C7 | O6 | 171.7° | 55.1° |
| H6 | C6 | C7 | H7 | 67.3° | 61.9° |
| H6 | C6 | C8 | C9 | 71.0° | 40.0° |
| H6 | C6 | C8 | H81 | 49.0° | 164.4° |
| H6 | C6 | C8 | H82 | 169.9° | 80.8° |
| C15 | C7 | O6 | H7 | 118.2° | 118.6° |
| C7 | C15 | N2 | H151 | 120.0° | 121.6° |
| C7 | C15 | N2 | H152 | 120.1° | 121.0° |
| C7 | C15 | H151 | H152 | 120.1° | 123.0° |
| C7 | C15 | N2 | S | 118.7° | 88.4° |
| C7 | C15 | N2 | C16 | 118.9° | 130.2° |
| C15 | C7 | O6 | HO6 | 107.0° | 157.2° |
| O6 | C7 | C15 | N2 | 176.8° | 57.8° |
| O6 | C7 | C15 | H151 | 56.8° | 61.4° |
| O6 | C7 | C15 | H152 | 63.1° | 176.8° |
| H7 | C7 | C15 | N2 | 55.8° | 59.5° |
| H7 | C7 | C15 | H151 | 64.2° | 178.7° |
| H7 | C7 | C15 | H152 | 175.9° | 59.5° |
| H7 | C7 | O6 | HO6 | 11.2° | 38.6° |
| N2 | C15 | H151 | H152 | 120.1° | 116.5° |
| C15 | N2 | S | C16 | 120.3° | 139.3° |
| C15 | N2 | C16 | C17 | 99.8° | 70.7° |
| C15 | N2 | C16 | H161 | 140.1° | 51.5° |
| C15 | N2 | C16 | H162 | 18.8° | 168.0° |
| C15 | N2 | S | O7 | 40.7° | 34.3° |
| C15 | N2 | S | C18 | 80.5° | 79.3° |
| C15 | N2 | S | O8 | 159.9° | 167.0° |
| H151 | C15 | N2 | S | 121.3° | 150.0° |
| H151 | C15 | N2 | C16 | 1.1° | 8.6° |
| H152 | C15 | N2 | S | 1.4° | 32.6° |
| H152 | C15 | N2 | C16 | 121.0° | 108.8° |
| S | N2 | C16 | C17 | 136.8° | 147.7° |
| S | N2 | C16 | H161 | 16.8° | 90.0° |
| S | N2 | C16 | H162 | 104.5° | 26.4° |
| N2 | S | O7 | C18 | 121.6° | 110.5° |
| N2 | S | O7 | O8 | 118.4° | 127.3° |
| N2 | S | C18 | O8 | 119.1° | 115.4° |
| N2 | S | C18 | C19 | 90.5° | 90.0° |
| N2 | S | C18 | C23 | 89.0° | 90.1° |
| N2 | C16 | C17 | H161 | 120.0° | 121.0° |
| N2 | C16 | C17 | H162 | 118.6° | 120.2° |
| N2 | C16 | H161 | H162 | 118.7° | 116.8° |
| N2 | C16 | C17 | C24 | 3.7° | 59.0° |
| N2 | C16 | C17 | C25 | 121.4° | 175.8° |
| N2 | C16 | C17 | H17 | 116.9° | 58.4° |
| C16 | N2 | S | O7 | 160.9° | 173.6° |
| C16 | N2 | S | C18 | 39.8° | 60.0° |
| C16 | N2 | S | O8 | 79.9° | 53.7° |
| C17 | C16 | H161 | H162 | 118.7° | 120.2° |
| C16 | C17 | C24 | C25 | 118.7° | 126.0° |
| C16 | C17 | C24 | H17 | 119.7° | 117.2° |
| C16 | C17 | C25 | H17 | 119.6° | 117.1° |
| C16 | C17 | C24 | H241 | 19.4° | 66.9° |
| C16 | C17 | C24 | H242 | 139.4° | 173.2° |
| C16 | C17 | C24 | H243 | 100.5° | 53.9° |
| C16 | C17 | C25 | H251 | 22.4° | 65.8° |
| C16 | C17 | C25 | H252 | 97.6° | 174.2° |
| C16 | C17 | C25 | H253 | 142.4° | 54.9° |
| H161 | C16 | C17 | C24 | 116.3° | 179.9° |
| H161 | C16 | C17 | C25 | 1.4° | 54.7° |
| H161 | C16 | C17 | H17 | 123.1° | 62.6° |
| H162 | C16 | C17 | C24 | 122.3° | 61.2° |
| H162 | C16 | C17 | C25 | 120.0° | 64.0° |
| H162 | C16 | C17 | H17 | 1.7° | 178.6° |
| C24 | C17 | C25 | H17 | 120.6° | 116.7° |
| C17 | C24 | H241 | H242 | 120.0° | 121.6° |
| C17 | C24 | H241 | H243 | 120.0° | 122.3° |
| C17 | C24 | H242 | H243 | 120.0° | 121.2° |
| C24 | C17 | C25 | H251 | 97.4° | 60.4° |
| C24 | C17 | C25 | H252 | 142.6° | 59.6° |
| C24 | C17 | C25 | H253 | 22.5° | 178.9° |
| C25 | C17 | C24 | H241 | 99.2° | 59.1° |
| C25 | C17 | C24 | H242 | 20.8° | 60.8° |
| C25 | C17 | C24 | H243 | 140.8° | 179.9° |
| C17 | C25 | H251 | H252 | 120.0° | 121.6° |
| C17 | C25 | H251 | H253 | 120.0° | 122.2° |
| C17 | C25 | H252 | H253 | 120.0° | 121.2° |
| H17 | C17 | C24 | H241 | 139.1° | 175.9° |
| H17 | C17 | C24 | H242 | 100.9° | 56.0° |
| H17 | C17 | C24 | H243 | 19.1° | 63.3° |
| H17 | C17 | C25 | H251 | 142.0° | 177.1° |
| H17 | C17 | C25 | H252 | 22.0° | 57.1° |
| H17 | C17 | C25 | H253 | 98.0° | 62.2° |
| H241 | C24 | H242 | H243 | 120.0° | 116.4° |
| H251 | C25 | H252 | H253 | 120.0° | 116.4° |
| O7 | S | C18 | O8 | 120.1° | 129.5° |
| O7 | S | C18 | C19 | 30.3° | 25.1° |
| O7 | S | C18 | C23 | 150.2° | 154.8° |
| S | C18 | C19 | C23 | 179.5° | 179.9° |
| S | C18 | C19 | C20 | 179.2° | 180.0° |
| S | C18 | C19 | H19 | 0.8° | 0.1° |
| S | C18 | C23 | C22 | 179.2° | 179.9° |
| S | C18 | C23 | H23 | 0.8° | 0.0° |
| O8 | S | C18 | C19 | 150.4° | 154.6° |
| O8 | S | C18 | C23 | 30.1° | 25.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.3° | 0.0° |
| C19 | C18 | C23 | H23 | 179.7° | 180.0° |
| C23 | C18 | C19 | C20 | 0.3° | 0.0° |
| C23 | C18 | C19 | H19 | 179.7° | 179.9° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | H22 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | O1 | 179.6° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| H19 | C19 | C20 | C21 | 180.0° | 179.9° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| C20 | C21 | O1 | C22 | 180.0° | 179.9° |
| C20 | C21 | O1 | C26 | 176.1° | 0.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| H20 | C20 | C21 | O1 | 0.4° | 0.0° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| C21 | O1 | C26 | H261 | 115.1° | 2.9° |
| C21 | O1 | C26 | H262 | 124.9° | 123.7° |
| C21 | O1 | C26 | H263 | 4.9° | 116.6° |
| O1 | C21 | C22 | C23 | 179.6° | 180.0° |
| O1 | C21 | C22 | H22 | 0.4° | 0.1° |
| C22 | C21 | O1 | C26 | 4.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| O1 | C26 | H261 | H262 | 120.0° | 120.4° |
| O1 | C26 | H261 | H263 | 120.0° | 119.3° |
| O1 | C26 | H262 | H263 | 120.0° | 119.4° |
| H261 | C26 | H262 | H263 | 120.0° | 120.2° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| C9 | C8 | H81 | H82 | 119.2° | 115.6° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | C12 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 0.0° | 0.0° |
| C8 | C9 | C11 | C13 | 180.0° | 180.0° |
| C8 | C9 | C11 | H11 | 0.0° | 0.0° |
| H81 | C8 | C9 | C10 | 42.7° | 145.5° |
| H81 | C8 | C9 | C11 | 137.2° | 34.6° |
| H82 | C8 | C9 | C10 | 163.6° | 31.7° |
| H82 | C8 | C9 | C11 | 16.3° | 148.3° |
| C9 | C10 | C12 | H10 | 180.0° | 180.0° |
| C9 | C10 | C12 | C14 | 0.1° | 0.0° |
| C9 | C10 | C12 | H12 | 179.9° | 180.0° |
| C10 | C9 | C11 | C13 | 0.0° | 0.0° |
| C10 | C9 | C11 | H11 | 180.0° | 180.0° |
| C11 | C9 | C10 | C12 | 0.0° | 0.0° |
| C11 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C11 | C13 | C14 | 0.1° | 0.0° |
| C9 | C11 | C13 | H11 | 180.0° | 179.9° |
| C9 | C11 | C13 | H13 | 179.9° | 179.9° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | O40 | 180.0° | 179.9° |
| C10 | C12 | C14 | C13 | 0.2° | 0.0° |
| H10 | C10 | C12 | C14 | 179.9° | 180.0° |
| H10 | C10 | C12 | H12 | 0.1° | 0.0° |
| C12 | C14 | O40 | C13 | 179.8° | 180.0° |
| C12 | C14 | O40 | C41 | 68.8° | 180.0° |
| C12 | C14 | C13 | C11 | 0.2° | 0.0° |
| C12 | C14 | C13 | H13 | 179.8° | 179.9° |
| H12 | C12 | C14 | O40 | 0.0° | 0.1° |
| H12 | C12 | C14 | C13 | 179.8° | 180.0° |
| C14 | O40 | C41 | P42 | 176.1° | 177.7° |
| C14 | O40 | C41 | H411 | 56.1° | 60.0° |
| C14 | O40 | C41 | H412 | 64.1° | 63.8° |
| O40 | C14 | C13 | C11 | 180.0° | 179.9° |
| O40 | C14 | C13 | H13 | 0.0° | 0.1° |
| C13 | C14 | O40 | C41 | 111.0° | 0.0° |
| C14 | C13 | C11 | H13 | 180.0° | 179.9° |
| C14 | C13 | C11 | H11 | 179.9° | 179.9° |
| O40 | C41 | P42 | H411 | 120.0° | 118.9° |
| O40 | C41 | P42 | H412 | 119.8° | 119.2° |
| O40 | C41 | H411 | H412 | 119.8° | 123.8° |
| O40 | C41 | P42 | O43 | 59.8° | 58.8° |
| O40 | C41 | P42 | O45 | 59.8° | 175.2° |
| O40 | C41 | P42 | O44 | 179.9° | 67.7° |
| P42 | C41 | H411 | H412 | 119.8° | 121.3° |
| C41 | P42 | O43 | O45 | 120.2° | 119.6° |
| C41 | P42 | O43 | O44 | 119.2° | 120.3° |
| C41 | P42 | O45 | O44 | 119.3° | 107.7° |
| C41 | P42 | O45 | HO45 | 54.2° | 177.6° |
| C41 | P42 | O44 | HO44 | 144.1° | 178.0° |
| H411 | C41 | P42 | O43 | 179.8° | 60.1° |
| H411 | C41 | P42 | O45 | 60.2° | 66.0° |
| H411 | C41 | P42 | O44 | 60.2° | 173.4° |
| H412 | C41 | P42 | O43 | 60.0° | 178.0° |
| H412 | C41 | P42 | O45 | 179.6° | 56.0° |
| H412 | C41 | P42 | O44 | 60.1° | 51.5° |
| O43 | P42 | O45 | O44 | 120.4° | 126.5° |
| O43 | P42 | O45 | HO45 | 174.4° | 51.9° |
| O43 | P42 | O44 | HO44 | 24.0° | 51.8° |
| O45 | P42 | O44 | HO44 | 95.8° | 74.6° |
| O44 | P42 | O45 | HO45 | 65.2° | 74.7° |
| H13 | C13 | C11 | H11 | 0.2° | 0.1° |
| C27 | O9 | C2 | C1 | 33.8° | 21.9° |
| C27 | O9 | C2 | H21 | 153.8° | 144.1° |
| C27 | O9 | C2 | H22A | 87.8° | 97.5° |
| H27 | C27 | O9 | C2 | 86.4° | 122.5° |
| O9 | C2 | C1 | H21 | 120.0° | 120.3° |
| O9 | C2 | C1 | H22A | 121.6° | 117.3° |
| O9 | C2 | H21 | H22A | 121.7° | 117.9° |
| O9 | C2 | C1 | H11A | 139.4° | 156.4° |
| O9 | C2 | C1 | H12A | 102.2° | 83.5° |
| C1 | C2 | H21 | H22A | 121.7° | 123.9° |
| C2 | C1 | H11A | H12A | 121.7° | 121.1° |
| H21 | C2 | C1 | H11A | 100.6° | 83.3° |
| H21 | C2 | C1 | H12A | 17.8° | 36.8° |
| H22A | C2 | C1 | H11A | 17.8° | 39.2° |
| H22A | C2 | C1 | H12A | 136.2° | 159.3° |
