PI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | N1 | sing | 1.36Å | 1.33Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| N1 | C7 | sing | 1.48Å | 1.47Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C11 | sing | 1.51Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C11 | N2 | sing | 1.34Å | 1.33Å | |
| N2 | C12 | sing | 1.46Å | 1.48Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C20 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C17 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C20 | O4 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C21 | N3 | sing | 1.46Å | 1.47Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| N3 | C22 | sing | 1.47Å | 1.47Å | |
| N3 | S | sing | 1.66Å | 1.65Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.12Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C25 | H253 | sing | 1.09Å | 1.12Å | |
| S | O6 | doub | 1.42Å | 1.46Å | |
| S | O5 | doub | 1.42Å | 1.46Å | |
| S | C27 | sing | 1.76Å | 1.64Å | |
| C27 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | H321 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | H281 | sing | 1.08Å | 1.10Å | |
| C31 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C31 | H311 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | H291 | sing | 1.08Å | 1.10Å | |
| C30 | N4 | sing | 1.40Å | 1.38Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 109.0° | 109.5° |
| C5 | C4 | H41 | 112.4° | 109.5° |
| C5 | C4 | H42 | 112.4° | 109.5° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | H51 | 111.1° | 109.4° |
| C4 | C5 | H52 | 111.1° | 109.5° |
| C3 | C4 | H41 | 112.3° | 109.4° |
| C3 | C4 | H42 | 112.4° | 109.5° |
| C4 | C3 | C2 | 112.5° | 109.5° |
| C4 | C3 | H31 | 111.1° | 109.5° |
| C4 | C3 | H32 | 111.1° | 109.4° |
| H41 | C4 | H42 | 98.1° | 109.4° |
| C6 | C5 | H51 | 111.1° | 109.5° |
| C6 | C5 | H52 | 111.1° | 109.5° |
| C5 | C6 | O1 | 119.6° | 120.5° |
| C5 | C6 | N1 | 117.7° | 119.0° |
| H51 | C5 | H52 | 99.2° | 109.5° |
| O1 | C6 | N1 | 122.6° | 120.5° |
| C6 | N1 | C7 | 121.3° | 116.1° |
| C6 | N1 | HN11 | 114.3° | 122.0° |
| C2 | C3 | H31 | 111.1° | 109.5° |
| C2 | C3 | H32 | 111.1° | 109.5° |
| C3 | C2 | C1 | 110.5° | 109.4° |
| C3 | C2 | H21 | 111.8° | 109.5° |
| C3 | C2 | H22 | 111.8° | 109.4° |
| H31 | C3 | H32 | 99.2° | 109.5° |
| C1 | C2 | H21 | 111.8° | 109.5° |
| C1 | C2 | H22 | 111.8° | 109.5° |
| C2 | C1 | O3 | 111.0° | 109.4° |
| C2 | C1 | H11 | 111.6° | 109.5° |
| C2 | C1 | H12 | 111.7° | 109.5° |
| H21 | C2 | H22 | 98.6° | 109.5° |
| C7 | N1 | HN11 | 124.4° | 121.9° |
| N1 | C7 | C8 | 110.7° | 109.6° |
| N1 | C7 | C11 | 115.3° | 108.9° |
| N1 | C7 | H71 | 104.4° | 109.6° |
| C8 | C7 | C11 | 109.5° | 109.7° |
| C8 | C7 | H71 | 110.8° | 109.5° |
| C7 | C8 | C10 | 110.3° | 109.5° |
| C7 | C8 | C9 | 110.4° | 109.5° |
| C7 | C8 | H81 | 108.5° | 109.5° |
| C11 | C7 | H71 | 105.8° | 109.6° |
| C7 | C11 | O2 | 120.8° | 120.0° |
| C7 | C11 | N2 | 116.1° | 119.9° |
| C10 | C8 | C9 | 110.1° | 109.5° |
| C10 | C8 | H81 | 108.8° | 109.4° |
| C8 | C10 | H101 | 110.3° | 109.5° |
| C8 | C10 | H102 | 111.9° | 109.4° |
| C8 | C10 | H103 | 111.9° | 109.5° |
| C9 | C8 | H81 | 108.7° | 109.5° |
| C8 | C9 | H91 | 110.4° | 109.5° |
| C8 | C9 | H92 | 111.9° | 109.5° |
| C8 | C9 | H93 | 111.9° | 109.5° |
| H101 | C10 | H102 | 112.0° | 109.5° |
| H101 | C10 | H103 | 111.9° | 109.5° |
| H102 | C10 | H103 | 98.5° | 109.4° |
| H91 | C9 | H92 | 111.9° | 109.5° |
| H91 | C9 | H93 | 111.9° | 109.4° |
| H92 | C9 | H93 | 98.6° | 109.5° |
| O2 | C11 | N2 | 123.1° | 120.1° |
| C11 | N2 | C12 | 122.2° | 120.1° |
| C11 | N2 | HN21 | 113.4° | 119.9° |
| C12 | N2 | HN21 | 124.4° | 119.9° |
| N2 | C12 | C13 | 110.1° | 109.4° |
| N2 | C12 | C20 | 111.0° | 109.5° |
| N2 | C12 | H121 | 108.4° | 109.5° |
| C13 | C12 | C20 | 110.7° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C12 | C13 | C14 | 113.2° | 109.3° |
| C12 | C13 | H131 | 110.8° | 109.5° |
| C12 | C13 | H132 | 110.8° | 109.5° |
| C20 | C12 | H121 | 107.8° | 109.5° |
| C12 | C20 | O4 | 109.6° | 109.5° |
| C12 | C20 | C21 | 111.2° | 109.5° |
| C12 | C20 | H20 | 107.9° | 109.5° |
| C14 | C13 | H131 | 110.9° | 109.5° |
| C14 | C13 | H132 | 110.8° | 109.5° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C13 | C14 | C19 | 121.4° | 120.0° |
| H131 | C13 | H132 | 99.5° | 109.5° |
| C15 | C14 | C19 | 118.2° | 120.1° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| C14 | C15 | H151 | 120.3° | 119.9° |
| C14 | C19 | C18 | 121.0° | 120.1° |
| C14 | C19 | H191 | 120.4° | 119.9° |
| C16 | C15 | H151 | 118.3° | 120.0° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.1° |
| C17 | C16 | H161 | 120.7° | 120.0° |
| C16 | C17 | C18 | 121.4° | 119.8° |
| C16 | C17 | O3 | 116.6° | 120.1° |
| C18 | C19 | H191 | 118.7° | 120.0° |
| C19 | C18 | C17 | 118.6° | 120.0° |
| C19 | C18 | H181 | 120.5° | 120.1° |
| C17 | C18 | H181 | 120.9° | 119.9° |
| C18 | C17 | O3 | 122.0° | 120.1° |
| C17 | O3 | C1 | 122.0° | 106.8° |
| O3 | C1 | H11 | 111.7° | 109.4° |
| O3 | C1 | H12 | 111.7° | 109.4° |
| H11 | C1 | H12 | 98.7° | 109.5° |
| O4 | C20 | C21 | 108.7° | 109.5° |
| O4 | C20 | H20 | 110.5° | 109.4° |
| C20 | O4 | HO4 | 109.6° | 106.8° |
| C21 | C20 | H20 | 108.9° | 109.5° |
| C20 | C21 | N3 | 112.9° | 109.5° |
| C20 | C21 | H211 | 110.9° | 109.4° |
| C20 | C21 | H212 | 110.9° | 109.4° |
| N3 | C21 | H211 | 110.9° | 109.4° |
| N3 | C21 | H212 | 111.0° | 109.5° |
| C21 | N3 | C22 | 114.1° | 119.9° |
| C21 | N3 | S | 118.9° | 120.0° |
| H211 | C21 | H212 | 99.4° | 109.5° |
| C22 | N3 | S | 119.6° | 120.0° |
| N3 | C22 | C23 | 103.6° | 109.5° |
| N3 | C22 | H221 | 114.4° | 109.4° |
| N3 | C22 | H222 | 114.4° | 109.5° |
| N3 | S | O6 | 109.3° | 105.7° |
| N3 | S | O5 | 108.7° | 105.7° |
| N3 | S | C27 | 109.3° | 107.4° |
| C23 | C22 | H221 | 114.4° | 109.5° |
| C23 | C22 | H222 | 114.4° | 109.5° |
| C22 | C23 | C24 | 114.0° | 109.5° |
| C22 | C23 | H231 | 110.6° | 109.4° |
| C22 | C23 | H232 | 110.6° | 109.5° |
| H221 | C22 | H222 | 96.1° | 109.4° |
| C24 | C23 | H231 | 110.6° | 109.4° |
| C24 | C23 | H232 | 110.6° | 109.5° |
| C23 | C24 | C26 | 108.8° | 109.5° |
| C23 | C24 | C25 | 110.7° | 109.5° |
| C23 | C24 | H241 | 110.1° | 109.4° |
| H231 | C23 | H232 | 99.7° | 109.5° |
| C26 | C24 | C25 | 112.1° | 109.5° |
| C26 | C24 | H241 | 108.5° | 109.5° |
| C24 | C26 | H261 | 108.8° | 109.5° |
| C24 | C26 | H262 | 112.4° | 109.4° |
| C24 | C26 | H263 | 112.4° | 109.4° |
| C25 | C24 | H241 | 106.6° | 109.5° |
| C24 | C25 | H251 | 110.7° | 109.5° |
| C24 | C25 | H252 | 111.8° | 109.5° |
| C24 | C25 | H253 | 111.8° | 109.5° |
| H261 | C26 | H262 | 112.5° | 109.5° |
| H261 | C26 | H263 | 112.4° | 109.5° |
| H262 | C26 | H263 | 98.0° | 109.5° |
| H251 | C25 | H252 | 111.8° | 109.4° |
| H251 | C25 | H253 | 111.7° | 109.5° |
| H252 | C25 | H253 | 98.5° | 109.5° |
| O6 | S | O5 | 109.9° | 125.4° |
| O6 | S | C27 | 109.4° | 105.8° |
| O5 | S | C27 | 110.3° | 105.8° |
| S | C27 | C32 | 119.5° | 119.9° |
| S | C27 | C28 | 121.3° | 120.0° |
| C32 | C27 | C28 | 119.0° | 120.1° |
| C27 | C32 | C31 | 121.2° | 120.1° |
| C27 | C32 | H321 | 119.3° | 119.9° |
| C27 | C28 | C29 | 120.2° | 120.1° |
| C27 | C28 | H281 | 119.6° | 119.9° |
| C31 | C32 | H321 | 119.5° | 119.9° |
| C32 | C31 | C30 | 119.5° | 119.9° |
| C32 | C31 | H311 | 120.5° | 120.1° |
| C29 | C28 | H281 | 120.2° | 120.0° |
| C28 | C29 | C30 | 119.6° | 119.9° |
| C28 | C29 | H291 | 120.4° | 120.1° |
| C30 | C31 | H311 | 120.0° | 120.0° |
| C31 | C30 | C29 | 120.4° | 119.9° |
| C31 | C30 | N4 | 118.3° | 120.1° |
| C30 | C29 | H291 | 120.0° | 120.0° |
| C29 | C30 | N4 | 121.3° | 120.1° |
| C30 | N4 | HN41 | 118.3° | 120.0° |
| C30 | N4 | HN42 | 109.0° | 120.0° |
| HN41 | N4 | HN42 | 109.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H41 | 125.2° | 120.0° |
| C5 | C4 | C3 | H42 | 125.2° | 120.1° |
| C5 | C4 | H41 | H42 | 118.3° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.1° |
| C4 | C5 | H51 | H52 | 117.0° | 120.0° |
| C4 | C5 | C6 | O1 | 91.3° | 16.4° |
| C4 | C5 | C6 | N1 | 86.0° | 163.6° |
| C5 | C4 | C3 | C2 | 159.8° | 92.4° |
| C5 | C4 | C3 | H31 | 74.9° | 147.6° |
| C5 | C4 | C3 | H32 | 34.6° | 27.6° |
| C3 | C4 | H41 | H42 | 118.3° | 120.0° |
| C3 | C4 | C5 | C6 | 102.5° | 112.9° |
| C3 | C4 | C5 | H51 | 132.2° | 127.1° |
| C3 | C4 | C5 | H52 | 22.8° | 7.1° |
| C4 | C3 | C2 | H31 | 125.3° | 120.1° |
| C4 | C3 | C2 | H32 | 125.3° | 120.0° |
| C4 | C3 | H31 | H32 | 117.0° | 120.0° |
| C4 | C3 | C2 | C1 | 105.7° | 136.3° |
| C4 | C3 | C2 | H21 | 129.1° | 16.3° |
| C4 | C3 | C2 | H22 | 19.6° | 103.8° |
| H41 | C4 | C5 | C6 | 132.3° | 7.0° |
| H41 | C4 | C5 | H51 | 7.0° | 112.9° |
| H41 | C4 | C5 | H52 | 102.5° | 127.1° |
| H41 | C4 | C3 | C2 | 34.6° | 27.6° |
| H41 | C4 | C3 | H31 | 159.9° | 92.4° |
| H41 | C4 | C3 | H32 | 90.7° | 147.6° |
| H42 | C4 | C5 | C6 | 22.7° | 127.0° |
| H42 | C4 | C5 | H51 | 102.6° | 7.1° |
| H42 | C4 | C5 | H52 | 148.0° | 112.9° |
| H42 | C4 | C3 | C2 | 74.9° | 147.5° |
| H42 | C4 | C3 | H31 | 50.3° | 27.5° |
| H42 | C4 | C3 | H32 | 159.8° | 92.5° |
| C6 | C5 | H51 | H52 | 117.0° | 120.0° |
| C5 | C6 | O1 | N1 | 177.2° | 180.0° |
| C5 | C6 | N1 | C7 | 178.8° | 179.9° |
| C5 | C6 | N1 | HN11 | 1.2° | 0.1° |
| H51 | C5 | C6 | O1 | 34.0° | 103.6° |
| H51 | C5 | C6 | N1 | 148.7° | 76.4° |
| H52 | C5 | C6 | O1 | 143.4° | 136.4° |
| H52 | C5 | C6 | N1 | 39.3° | 43.6° |
| O1 | C6 | N1 | C7 | 4.0° | 0.1° |
| O1 | C6 | N1 | HN11 | 176.1° | 179.9° |
| C6 | N1 | C7 | HN11 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 117.1° | 110.4° |
| C6 | N1 | C7 | C11 | 117.9° | 129.6° |
| C6 | N1 | C7 | H71 | 2.2° | 9.8° |
| C2 | C3 | H31 | H32 | 116.9° | 120.0° |
| C3 | C2 | C1 | H21 | 125.2° | 120.0° |
| C3 | C2 | C1 | H22 | 125.3° | 119.9° |
| C3 | C2 | H21 | H22 | 117.7° | 120.0° |
| C3 | C2 | C1 | O3 | 78.7° | 171.8° |
| C3 | C2 | C1 | H11 | 46.6° | 51.8° |
| C3 | C2 | C1 | H12 | 156.0° | 68.3° |
| H31 | C3 | C2 | C1 | 19.6° | 103.7° |
| H31 | C3 | C2 | H21 | 105.6° | 136.3° |
| H31 | C3 | C2 | H22 | 144.9° | 16.3° |
| H32 | C3 | C2 | C1 | 129.0° | 16.3° |
| H32 | C3 | C2 | H21 | 3.8° | 103.7° |
| H32 | C3 | C2 | H22 | 105.7° | 136.3° |
| C1 | C2 | H21 | H22 | 117.8° | 120.0° |
| C2 | C1 | O3 | C17 | 105.2° | 90.4° |
| C2 | C1 | O3 | H11 | 125.3° | 120.0° |
| C2 | C1 | O3 | H12 | 125.3° | 119.9° |
| C2 | C1 | H11 | H12 | 117.5° | 120.0° |
| H21 | C2 | C1 | O3 | 156.1° | 68.2° |
| H21 | C2 | C1 | H11 | 78.7° | 171.9° |
| H21 | C2 | C1 | H12 | 30.8° | 51.8° |
| H22 | C2 | C1 | O3 | 46.5° | 51.9° |
| H22 | C2 | C1 | H11 | 171.8° | 68.1° |
| H22 | C2 | C1 | H12 | 78.8° | 171.8° |
| N1 | C7 | C8 | C11 | 128.2° | 119.5° |
| N1 | C7 | C8 | H71 | 115.4° | 120.2° |
| N1 | C7 | C11 | H71 | 114.9° | 119.8° |
| N1 | C7 | C8 | C10 | 173.5° | 60.0° |
| N1 | C7 | C8 | C9 | 64.6° | 60.0° |
| N1 | C7 | C8 | H81 | 54.4° | 180.0° |
| N1 | C7 | C11 | O2 | 71.0° | 62.1° |
| N1 | C7 | C11 | N2 | 109.5° | 118.0° |
| HN11 | N1 | C7 | C8 | 62.8° | 69.6° |
| HN11 | N1 | C7 | C11 | 62.2° | 50.4° |
| HN11 | N1 | C7 | H71 | 177.8° | 170.2° |
| C8 | C7 | C11 | H71 | 119.5° | 120.3° |
| C7 | C8 | C10 | C9 | 122.1° | 120.0° |
| C7 | C8 | C10 | H81 | 118.9° | 120.0° |
| C7 | C8 | C9 | H81 | 118.9° | 120.0° |
| C7 | C8 | C10 | H101 | 179.9° | 180.0° |
| C7 | C8 | C10 | H102 | 54.7° | 60.0° |
| C7 | C8 | C10 | H103 | 54.8° | 59.9° |
| C7 | C8 | C9 | H91 | 180.0° | 60.0° |
| C7 | C8 | C9 | H92 | 54.7° | 60.0° |
| C7 | C8 | C9 | H93 | 54.8° | 179.9° |
| C8 | C7 | C11 | O2 | 54.7° | 57.8° |
| C8 | C7 | C11 | N2 | 124.9° | 122.1° |
| C11 | C7 | C8 | C10 | 45.3° | 179.5° |
| C11 | C7 | C8 | C9 | 167.2° | 59.5° |
| C11 | C7 | C8 | H81 | 73.8° | 60.6° |
| C7 | C11 | O2 | N2 | 179.5° | 179.9° |
| C7 | C11 | N2 | C12 | 179.4° | 179.1° |
| C7 | C11 | N2 | HN21 | 0.6° | 1.0° |
| H71 | C7 | C8 | C10 | 71.1° | 60.2° |
| H71 | C7 | C8 | C9 | 50.8° | 179.8° |
| H71 | C7 | C8 | H81 | 169.8° | 59.7° |
| H71 | C7 | C11 | O2 | 174.1° | 178.1° |
| H71 | C7 | C11 | N2 | 5.4° | 1.8° |
| C10 | C8 | C9 | H81 | 119.1° | 120.0° |
| C8 | C10 | H101 | H102 | 125.3° | 120.0° |
| C8 | C10 | H101 | H103 | 125.2° | 120.0° |
| C8 | C10 | H102 | H103 | 117.8° | 120.0° |
| C10 | C8 | C9 | H91 | 58.0° | 60.0° |
| C10 | C8 | C9 | H92 | 67.3° | 180.0° |
| C10 | C8 | C9 | H93 | 176.8° | 59.9° |
| C9 | C8 | C10 | H101 | 57.9° | 60.0° |
| C9 | C8 | C10 | H102 | 176.8° | 180.0° |
| C9 | C8 | C10 | H103 | 67.3° | 60.1° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.2° | 120.0° |
| C8 | C9 | H92 | H93 | 117.8° | 120.0° |
| H81 | C8 | C10 | H101 | 61.1° | 60.0° |
| H81 | C8 | C10 | H102 | 64.2° | 60.0° |
| H81 | C8 | C10 | H103 | 173.7° | 179.9° |
| H81 | C8 | C9 | H91 | 61.1° | 180.0° |
| H81 | C8 | C9 | H92 | 173.6° | 60.0° |
| H81 | C8 | C9 | H93 | 64.1° | 60.0° |
| H101 | C10 | H102 | H103 | 117.8° | 120.0° |
| H91 | C9 | H92 | H93 | 117.8° | 119.9° |
| O2 | C11 | N2 | C12 | 0.1° | 0.9° |
| O2 | C11 | N2 | HN21 | 179.9° | 179.1° |
| C11 | N2 | C12 | HN21 | 180.0° | 180.0° |
| C11 | N2 | C12 | C13 | 118.3° | 146.0° |
| C11 | N2 | C12 | C20 | 118.7° | 94.0° |
| C11 | N2 | C12 | H121 | 0.6° | 26.0° |
| N2 | C12 | C13 | C20 | 123.1° | 120.0° |
| N2 | C12 | C13 | H121 | 118.6° | 120.0° |
| N2 | C12 | C20 | H121 | 118.6° | 120.1° |
| N2 | C12 | C13 | C14 | 51.1° | 46.2° |
| N2 | C12 | C13 | H131 | 74.2° | 73.7° |
| N2 | C12 | C13 | H132 | 176.3° | 166.2° |
| N2 | C12 | C20 | O4 | 68.6° | 179.9° |
| N2 | C12 | C20 | C21 | 171.2° | 60.1° |
| N2 | C12 | C20 | H20 | 51.8° | 60.0° |
| HN21 | N2 | C12 | C13 | 61.7° | 34.0° |
| HN21 | N2 | C12 | C20 | 61.3° | 86.0° |
| HN21 | N2 | C12 | H121 | 179.5° | 154.0° |
| C13 | C12 | C20 | H121 | 118.8° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 119.9° |
| C12 | C13 | C14 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H132 | 116.7° | 120.1° |
| C12 | C13 | C14 | C15 | 107.8° | 53.5° |
| C12 | C13 | C14 | C19 | 71.9° | 126.3° |
| C13 | C12 | C20 | O4 | 54.0° | 60.0° |
| C13 | C12 | C20 | C21 | 66.2° | 180.0° |
| C13 | C12 | C20 | H20 | 174.3° | 59.9° |
| C20 | C12 | C13 | C14 | 174.2° | 166.2° |
| C20 | C12 | C13 | H131 | 48.9° | 46.2° |
| C20 | C12 | C13 | H132 | 60.6° | 73.9° |
| C12 | C20 | O4 | C21 | 121.7° | 120.0° |
| C12 | C20 | O4 | H20 | 118.8° | 120.0° |
| C12 | C20 | C21 | H20 | 118.8° | 120.0° |
| C12 | C20 | O4 | HO4 | 180.0° | 60.0° |
| C12 | C20 | C21 | N3 | 72.5° | 179.9° |
| C12 | C20 | C21 | H211 | 52.8° | 60.0° |
| C12 | C20 | C21 | H212 | 162.3° | 60.0° |
| H121 | C12 | C13 | C14 | 67.6° | 73.8° |
| H121 | C12 | C13 | H131 | 167.2° | 166.3° |
| H121 | C12 | C13 | H132 | 57.7° | 46.1° |
| H121 | C12 | C20 | O4 | 172.8° | 60.0° |
| H121 | C12 | C20 | C21 | 52.6° | 60.0° |
| H121 | C12 | C20 | H20 | 66.8° | 180.0° |
| C14 | C13 | H131 | H132 | 116.7° | 120.1° |
| C13 | C14 | C15 | C19 | 179.6° | 179.9° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H151 | 0.1° | 0.1° |
| C13 | C14 | C19 | C18 | 179.6° | 180.0° |
| C13 | C14 | C19 | H191 | 0.3° | 0.1° |
| H131 | C13 | C14 | C15 | 17.5° | 173.5° |
| H131 | C13 | C14 | C19 | 162.9° | 6.4° |
| H132 | C13 | C14 | C15 | 127.0° | 66.4° |
| H132 | C13 | C14 | C19 | 53.4° | 113.7° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H161 | 180.0° | 179.9° |
| C15 | C14 | C19 | C18 | 0.0° | 0.1° |
| C15 | C14 | C19 | H191 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.1° |
| C19 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C19 | C18 | H191 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.3° | 0.1° |
| C14 | C19 | C18 | H181 | 179.7° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | O3 | 179.0° | 180.0° |
| H151 | C15 | C16 | C17 | 179.9° | 179.9° |
| H151 | C15 | C16 | H161 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | O3 | 179.2° | 180.0° |
| C16 | C17 | C18 | H181 | 179.5° | 180.0° |
| C16 | C17 | O3 | C1 | 132.8° | 50.2° |
| H161 | C16 | C17 | C18 | 179.7° | 180.0° |
| H161 | C16 | C17 | O3 | 1.0° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | O3 | 178.8° | 180.0° |
| H191 | C19 | C18 | C17 | 179.8° | 180.0° |
| H191 | C19 | C18 | H181 | 0.3° | 0.0° |
| C18 | C17 | O3 | C1 | 47.9° | 129.8° |
| H181 | C18 | C17 | O3 | 1.2° | 0.0° |
| C17 | O3 | C1 | H11 | 20.1° | 149.5° |
| C17 | O3 | C1 | H12 | 129.6° | 29.5° |
| O3 | C1 | H11 | H12 | 117.6° | 120.0° |
| O4 | C20 | C21 | H20 | 120.4° | 119.9° |
| O4 | C20 | C21 | N3 | 166.8° | 59.9° |
| O4 | C20 | C21 | H211 | 68.0° | 60.0° |
| O4 | C20 | C21 | H212 | 41.5° | 180.0° |
| C21 | C20 | O4 | HO4 | 58.3° | 60.1° |
| C20 | C21 | N3 | H211 | 125.2° | 119.9° |
| C20 | C21 | N3 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 116.8° | 120.0° |
| C20 | C21 | N3 | C22 | 94.9° | 90.0° |
| C20 | C21 | N3 | S | 115.3° | 90.0° |
| H20 | C20 | O4 | HO4 | 61.2° | 180.0° |
| H20 | C20 | C21 | N3 | 46.3° | 60.0° |
| H20 | C20 | C21 | H211 | 171.6° | 180.0° |
| H20 | C20 | C21 | H212 | 78.9° | 60.0° |
| N3 | C21 | H211 | H212 | 116.9° | 120.1° |
| C21 | N3 | C22 | S | 149.5° | 180.0° |
| C21 | N3 | C22 | C23 | 109.2° | 60.0° |
| C21 | N3 | C22 | H221 | 125.5° | 180.0° |
| C21 | N3 | C22 | H222 | 16.0° | 60.1° |
| C21 | N3 | S | O6 | 30.5° | 22.6° |
| C21 | N3 | S | O5 | 150.5° | 157.4° |
| C21 | N3 | S | C27 | 89.1° | 90.0° |
| H211 | C21 | N3 | C22 | 139.9° | 150.1° |
| H211 | C21 | N3 | S | 9.9° | 30.0° |
| H212 | C21 | N3 | C22 | 30.3° | 30.0° |
| H212 | C21 | N3 | S | 119.5° | 150.0° |
| N3 | C22 | C23 | H221 | 125.2° | 120.0° |
| N3 | C22 | C23 | H222 | 125.2° | 120.0° |
| N3 | C22 | H221 | H222 | 120.4° | 119.9° |
| N3 | C22 | C23 | C24 | 170.4° | 180.0° |
| N3 | C22 | C23 | H231 | 64.3° | 60.1° |
| N3 | C22 | C23 | H232 | 45.1° | 60.0° |
| C22 | N3 | S | O6 | 178.6° | 157.4° |
| C22 | N3 | S | O5 | 61.4° | 22.6° |
| C22 | N3 | S | C27 | 59.0° | 90.0° |
| S | N3 | C22 | C23 | 101.2° | 120.0° |
| S | N3 | C22 | H221 | 24.0° | 0.0° |
| S | N3 | C22 | H222 | 133.6° | 120.0° |
| N3 | S | O6 | O5 | 119.2° | 123.1° |
| N3 | S | O6 | C27 | 119.6° | 113.8° |
| N3 | S | O5 | C27 | 119.8° | 113.7° |
| N3 | S | C27 | C32 | 86.5° | 90.0° |
| N3 | S | C27 | C28 | 88.4° | 90.3° |
| C23 | C22 | H221 | H222 | 120.3° | 120.1° |
| C22 | C23 | C24 | H231 | 125.3° | 119.9° |
| C22 | C23 | C24 | H232 | 125.3° | 120.1° |
| C22 | C23 | H231 | H232 | 116.4° | 120.0° |
| C22 | C23 | C24 | C26 | 58.4° | 180.0° |
| C22 | C23 | C24 | C25 | 178.0° | 60.0° |
| C22 | C23 | C24 | H241 | 60.4° | 60.1° |
| H221 | C22 | C23 | C24 | 45.2° | 60.1° |
| H221 | C22 | C23 | H231 | 170.5° | 180.0° |
| H221 | C22 | C23 | H232 | 80.1° | 60.0° |
| H222 | C22 | C23 | C24 | 64.4° | 59.9° |
| H222 | C22 | C23 | H231 | 60.9° | 60.0° |
| H222 | C22 | C23 | H232 | 170.4° | 180.0° |
| C24 | C23 | H231 | H232 | 116.4° | 120.0° |
| C23 | C24 | C26 | C25 | 122.8° | 120.0° |
| C23 | C24 | C26 | H241 | 119.7° | 119.9° |
| C23 | C24 | C25 | H241 | 119.7° | 120.0° |
| C23 | C24 | C26 | H261 | 180.0° | 180.0° |
| C23 | C24 | C26 | H262 | 54.7° | 59.9° |
| C23 | C24 | C26 | H263 | 54.8° | 60.0° |
| C23 | C24 | C25 | H251 | 180.0° | 60.0° |
| C23 | C24 | C25 | H252 | 54.7° | 60.0° |
| C23 | C24 | C25 | H253 | 54.7° | 180.0° |
| H231 | C23 | C24 | C26 | 66.9° | 60.0° |
| H231 | C23 | C24 | C25 | 56.8° | 60.0° |
| H231 | C23 | C24 | H241 | 174.3° | 180.0° |
| H232 | C23 | C24 | C26 | 176.3° | 60.0° |
| H232 | C23 | C24 | C25 | 52.7° | 180.0° |
| H232 | C23 | C24 | H241 | 64.9° | 60.0° |
| C26 | C24 | C25 | H241 | 118.6° | 120.0° |
| C24 | C26 | H261 | H262 | 125.3° | 120.0° |
| C24 | C26 | H261 | H263 | 125.2° | 120.0° |
| C24 | C26 | H262 | H263 | 118.4° | 119.9° |
| C26 | C24 | C25 | H251 | 58.3° | 60.1° |
| C26 | C24 | C25 | H252 | 67.0° | 180.0° |
| C26 | C24 | C25 | H253 | 176.4° | 60.0° |
| C25 | C24 | C26 | H261 | 57.2° | 60.0° |
| C25 | C24 | C26 | H262 | 177.5° | 180.0° |
| C25 | C24 | C26 | H263 | 68.0° | 60.0° |
| C24 | C25 | H251 | H252 | 125.3° | 120.0° |
| C24 | C25 | H251 | H253 | 125.3° | 120.1° |
| C24 | C25 | H252 | H253 | 117.7° | 120.0° |
| H241 | C24 | C26 | H261 | 60.3° | 60.0° |
| H241 | C24 | C26 | H262 | 65.0° | 60.0° |
| H241 | C24 | C26 | H263 | 174.5° | 180.0° |
| H241 | C24 | C25 | H251 | 60.4° | 180.0° |
| H241 | C24 | C25 | H252 | 174.4° | 60.0° |
| H241 | C24 | C25 | H253 | 64.9° | 60.0° |
| H261 | C26 | H262 | H263 | 118.4° | 120.1° |
| H251 | C25 | H252 | H253 | 117.6° | 120.0° |
| O6 | S | O5 | C27 | 120.7° | 123.2° |
| O6 | S | C27 | C32 | 33.1° | 22.6° |
| O6 | S | C27 | C28 | 152.1° | 157.1° |
| O5 | S | C27 | C32 | 154.1° | 157.5° |
| O5 | S | C27 | C28 | 31.1° | 22.3° |
| S | C27 | C32 | C28 | 175.0° | 179.7° |
| S | C27 | C32 | C31 | 174.3° | 180.0° |
| S | C27 | C32 | H321 | 5.7° | 0.0° |
| S | C27 | C28 | C29 | 174.1° | 179.7° |
| S | C27 | C28 | H281 | 6.0° | 0.2° |
| C27 | C32 | C31 | H321 | 180.0° | 180.0° |
| C32 | C27 | C28 | C29 | 0.8° | 0.5° |
| C32 | C27 | C28 | H281 | 179.2° | 180.0° |
| C27 | C32 | C31 | C30 | 0.2° | 0.1° |
| C27 | C32 | C31 | H311 | 179.8° | 180.0° |
| C28 | C27 | C32 | C31 | 0.7° | 0.2° |
| C28 | C27 | C32 | H321 | 179.3° | 179.7° |
| C27 | C28 | C29 | H281 | 180.0° | 179.5° |
| C27 | C28 | C29 | C30 | 0.5° | 0.5° |
| C27 | C28 | C29 | H291 | 179.5° | 179.7° |
| C32 | C31 | C30 | H311 | 180.0° | 179.9° |
| C32 | C31 | C30 | C29 | 0.1° | 0.1° |
| C32 | C31 | C30 | N4 | 177.5° | 180.0° |
| H321 | C32 | C31 | C30 | 179.7° | 180.0° |
| H321 | C32 | C31 | H311 | 0.3° | 0.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.2° |
| C28 | C29 | C30 | H291 | 180.0° | 179.7° |
| C28 | C29 | C30 | N4 | 177.5° | 179.7° |
| H281 | C28 | C29 | C30 | 179.5° | 180.0° |
| H281 | C28 | C29 | H291 | 0.5° | 0.2° |
| C31 | C30 | C29 | N4 | 177.5° | 179.9° |
| C31 | C30 | C29 | H291 | 179.9° | 180.0° |
| C31 | C30 | N4 | HN41 | 180.0° | 180.0° |
| C31 | C30 | N4 | HN42 | 54.7° | 0.1° |
| H311 | C31 | C30 | C29 | 179.9° | 180.0° |
| H311 | C31 | C30 | N4 | 2.5° | 0.1° |
| C29 | C30 | N4 | HN41 | 2.4° | 0.0° |
| C29 | C30 | N4 | HN42 | 122.8° | 180.0° |
| H291 | C29 | C30 | N4 | 2.5° | 0.0° |
| C30 | N4 | HN41 | HN42 | 125.2° | 180.0° |
